REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wca_1_A DATA FIRST_RESID 5 DATA SEQUENCE LQPPPQQLIV QNKTIDLPAV YQLNGGEEAN PHAVKVLKEL LSXXXXXXXG DATA SEQUENCE MLISIGEKGD KSVRKYSRQI PDHKEGYYLS VNEKEIVLAG NDERGTYYAL DATA SEQUENCE QTFAQLLKDG KLPEVEIKDY PSVRYRGVVE GFYGTPWSHQ ARLSQLKFYG DATA SEQUENCE KNKMNTYIYG PKDDPYHSAP NWRLPYPDKE AAQLQELVAV ANENEVDFVW DATA SEQUENCE AIHPGQDIKW NKEDRDLLLA KFEKMYQLGV RSFAVFFDDI SGEGTNPQKQ DATA SEQUENCE AELLNYIDEK FAQVKPDINQ LVMCPTEYNK SWSNPNGNYL TTLGDKLNPS DATA SEQUENCE IQIMWTGDRV ISDITRDGIS WINERIKRPA YIWWNFPVSD YVRDHLLLGP DATA SEQUENCE VYGNDTTIAK EMSGFVTNPM EHAESSKIAI YSVASYAWNP AKYDTWQTWK DATA SEQUENCE DAIRTILPSA AEELECFAMH NSDLGPNGHG YRREESMDIQ PAAERFLKAF DATA SEQUENCE KEGKNYDKAD FETLQYTFER MKESADILLM NTENKPLIVE ITPWVHQFKL DATA SEQUENCE TAEMGEEVLK MVEGRNESYF LRKYNHVKAL QQQMFYIDQT SNQNPYQPGV DATA SEQUENCE KTATRVIKPL IDRTFATVVK FFNQKFNAHL DATTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.831 176.870 -0.066 0.000 1.165 5 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 5 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 6 Q N 3.141 122.865 119.800 -0.125 0.000 2.292 6 Q HA 0.490 4.833 4.340 0.005 0.000 0.270 6 Q C -2.570 173.192 176.000 -0.397 0.000 1.024 6 Q CA -1.766 53.907 55.803 -0.217 0.000 0.768 6 Q CB 3.127 31.755 28.738 -0.184 0.000 1.250 6 Q HN 0.202 nan 8.270 nan 0.000 0.447 7 P HA 0.112 nan 4.420 nan 0.000 0.270 7 P C -2.472 174.707 177.300 -0.203 0.000 1.223 7 P CA -1.080 61.836 63.100 -0.307 0.000 0.785 7 P CB -0.167 31.290 31.700 -0.405 0.000 0.923 8 P HA 0.202 nan 4.420 nan 0.000 0.271 8 P C -2.506 174.821 177.300 0.044 0.000 1.226 8 P CA -1.552 61.545 63.100 -0.005 0.000 0.765 8 P CB -0.657 31.059 31.700 0.026 0.000 0.835 9 P HA -0.040 nan 4.420 nan 0.000 0.267 9 P C 1.386 178.666 177.300 -0.034 0.000 1.195 9 P CA 0.277 63.401 63.100 0.040 0.000 0.773 9 P CB 0.303 32.001 31.700 -0.005 0.000 0.837 10 Q N 0.685 120.387 119.800 -0.164 0.000 2.124 10 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 10 Q C 0.601 176.506 176.000 -0.158 0.000 0.977 10 Q CA 1.628 57.251 55.803 -0.300 0.000 0.850 10 Q CB 0.115 28.409 28.738 -0.741 0.000 0.901 10 Q HN 0.587 nan 8.270 nan 0.000 0.429 11 Q N -0.525 119.207 119.800 -0.113 0.000 2.315 11 Q HA 0.557 4.900 4.340 0.005 0.000 0.273 11 Q C -1.982 174.001 176.000 -0.028 0.000 1.053 11 Q CA -0.268 55.507 55.803 -0.046 0.000 0.817 11 Q CB 1.782 30.514 28.738 -0.011 0.000 1.326 11 Q HN 0.142 nan 8.270 nan 0.000 0.423 12 L N 5.822 127.039 121.223 -0.010 0.000 2.516 12 L HA 0.578 4.921 4.340 0.005 0.000 0.267 12 L C -1.780 175.093 176.870 0.006 0.000 0.957 12 L CA -0.611 54.226 54.840 -0.005 0.000 0.860 12 L CB 1.702 43.756 42.059 -0.008 0.000 1.265 12 L HN 0.736 nan 8.230 nan 0.000 0.403 13 I N 5.350 125.928 120.570 0.012 0.000 2.410 13 I HA 0.411 4.584 4.170 0.005 0.000 0.286 13 I C -0.405 175.718 176.117 0.011 0.000 1.009 13 I CA -0.805 60.505 61.300 0.017 0.000 1.111 13 I CB 2.016 40.035 38.000 0.032 0.000 1.262 13 I HN 0.173 nan 8.210 nan 0.000 0.443 14 V N 5.881 125.800 119.914 0.008 0.000 2.427 14 V HA 0.213 4.337 4.120 0.005 0.000 0.286 14 V C 0.501 176.600 176.094 0.008 0.000 1.034 14 V CA -0.385 61.917 62.300 0.004 0.000 0.893 14 V CB 1.685 33.508 31.823 -0.001 0.000 0.982 14 V HN 0.686 nan 8.190 nan 0.000 0.452 15 Q N 2.627 122.432 119.800 0.008 0.000 2.319 15 Q HA 0.183 4.526 4.340 0.005 0.000 0.202 15 Q C 1.094 177.099 176.000 0.009 0.000 0.896 15 Q CA 0.443 56.253 55.803 0.012 0.000 0.942 15 Q CB -0.458 28.291 28.738 0.017 0.000 1.083 15 Q HN 0.859 nan 8.270 nan 0.000 0.510 16 N N -1.505 117.197 118.700 0.004 0.000 2.936 16 N HA -0.202 4.541 4.740 0.005 0.000 0.236 16 N C -0.975 174.536 175.510 0.002 0.000 0.930 16 N CA 1.455 54.506 53.050 0.002 0.000 0.966 16 N CB -0.392 38.097 38.487 0.004 0.000 1.090 16 N HN 0.159 nan 8.380 nan 0.000 0.592 17 K N -0.477 119.925 120.400 0.003 0.000 2.132 17 K HA 0.633 4.956 4.320 0.005 0.000 0.241 17 K C -0.063 176.537 176.600 -0.001 0.000 1.000 17 K CA -0.047 56.242 56.287 0.003 0.000 0.911 17 K CB 1.337 33.842 32.500 0.008 0.000 1.093 17 K HN 0.210 nan 8.250 nan 0.000 0.460 18 T N -1.190 113.363 114.554 -0.002 0.000 2.928 18 T HA 0.577 4.930 4.350 0.005 0.000 0.296 18 T C -0.285 174.413 174.700 -0.003 0.000 1.000 18 T CA -0.975 61.120 62.100 -0.008 0.000 0.989 18 T CB 0.172 69.031 68.868 -0.014 0.000 1.005 18 T HN 0.558 nan 8.240 nan 0.000 0.442 19 I N -0.687 119.882 120.570 -0.002 0.000 2.822 19 I HA 0.799 4.972 4.170 0.005 0.000 0.312 19 I C -0.837 175.280 176.117 0.001 0.000 1.011 19 I CA -1.039 60.265 61.300 0.006 0.000 1.105 19 I CB 1.094 39.106 38.000 0.019 0.000 1.291 19 I HN 0.341 nan 8.210 nan 0.000 0.474 20 D N 3.223 123.628 120.400 0.009 0.000 2.302 20 D HA 0.311 4.954 4.640 0.005 0.000 0.248 20 D C -0.160 176.152 176.300 0.020 0.000 1.094 20 D CA -0.164 53.841 54.000 0.009 0.000 0.897 20 D CB 1.280 42.090 40.800 0.016 0.000 1.200 20 D HN 0.462 nan 8.370 nan 0.000 0.429 21 L N 4.187 125.416 121.223 0.010 0.000 2.559 21 L HA 0.090 4.434 4.340 0.005 0.000 0.274 21 L C -1.767 175.138 176.870 0.058 0.000 1.205 21 L CA -1.108 53.751 54.840 0.031 0.000 0.907 21 L CB 0.436 42.499 42.059 0.007 0.000 1.153 21 L HN 0.241 nan 8.230 nan 0.000 0.490 22 P HA -0.002 nan 4.420 nan 0.000 0.268 22 P C -0.008 177.376 177.300 0.140 0.000 1.204 22 P CA -0.094 63.076 63.100 0.116 0.000 0.768 22 P CB 1.016 32.815 31.700 0.165 0.000 0.842 23 A N 4.094 126.974 122.820 0.099 0.000 1.898 23 A HA 0.021 4.344 4.320 0.005 0.000 0.216 23 A C 0.906 178.547 177.584 0.095 0.000 1.181 23 A CA 1.345 53.433 52.037 0.086 0.000 0.620 23 A CB -0.363 18.666 19.000 0.048 0.000 0.819 23 A HN 0.460 nan 8.150 nan 0.000 0.442 24 V N -0.208 119.755 119.914 0.081 0.000 2.588 24 V HA 0.551 4.674 4.120 0.005 0.000 0.304 24 V C -0.765 175.374 176.094 0.074 0.000 1.042 24 V CA -0.794 61.510 62.300 0.006 0.000 0.877 24 V CB 0.957 32.763 31.823 -0.027 0.000 0.996 24 V HN 0.492 nan 8.190 nan 0.000 0.425 25 Y N 1.105 121.415 120.300 0.017 0.000 2.581 25 Y HA 0.764 5.318 4.550 0.006 0.000 0.345 25 Y C -0.558 175.350 175.900 0.013 0.000 1.036 25 Y CA -1.239 56.871 58.100 0.017 0.000 1.042 25 Y CB 1.906 40.377 38.460 0.018 0.000 1.289 25 Y HN 0.564 nan 8.280 nan 0.000 0.471 26 Q N 3.193 123.114 119.800 0.201 0.000 2.347 26 Q HA 0.381 4.724 4.340 0.005 0.000 0.262 26 Q C -1.732 174.396 176.000 0.214 0.000 0.980 26 Q CA -0.807 55.076 55.803 0.133 0.000 0.867 26 Q CB 1.389 30.171 28.738 0.073 0.000 1.242 26 Q HN 0.876 nan 8.270 nan 0.000 0.453 27 L N 4.995 126.356 121.223 0.230 0.000 2.259 27 L HA 0.408 4.751 4.340 0.005 0.000 0.288 27 L C -1.163 175.766 176.870 0.097 0.000 1.051 27 L CA -0.078 54.875 54.840 0.188 0.000 0.824 27 L CB 0.745 42.954 42.059 0.251 0.000 1.206 27 L HN 0.670 nan 8.230 nan 0.000 0.429 28 N N 2.954 121.696 118.700 0.071 0.000 2.446 28 N HA 0.581 5.324 4.740 0.005 0.000 0.265 28 N C 0.530 176.066 175.510 0.043 0.000 0.975 28 N CA 0.702 53.786 53.050 0.058 0.000 0.928 28 N CB 1.411 39.940 38.487 0.069 0.000 1.160 28 N HN 0.779 nan 8.380 nan 0.000 0.495 29 G N 1.690 110.512 108.800 0.036 0.000 2.192 29 G HA2 -0.201 3.762 3.960 0.005 0.000 0.193 29 G HA3 -0.201 3.762 3.960 0.005 0.000 0.193 29 G C 1.014 175.924 174.900 0.015 0.000 0.999 29 G CA 0.167 45.283 45.100 0.027 0.000 0.659 29 G HN 0.797 nan 8.290 nan 0.000 0.503 30 G N 0.265 109.077 108.800 0.019 0.000 2.485 30 G HA2 -0.022 3.941 3.960 0.005 0.000 0.221 30 G HA3 -0.022 3.941 3.960 0.005 0.000 0.221 30 G C 1.182 176.089 174.900 0.010 0.000 1.115 30 G CA 1.584 46.694 45.100 0.015 0.000 0.751 30 G HN 0.569 nan 8.290 nan 0.000 0.567 31 E N -0.838 119.369 120.200 0.012 0.000 2.474 31 E HA 0.147 4.500 4.350 0.005 0.000 0.194 31 E C 1.681 178.281 176.600 -0.000 0.000 1.041 31 E CA 0.135 56.538 56.400 0.006 0.000 0.874 31 E CB 0.358 30.064 29.700 0.009 0.000 0.914 31 E HN 0.480 nan 8.360 nan 0.000 0.498 32 E N -0.520 119.681 120.200 0.001 0.000 2.606 32 E HA 0.229 4.583 4.350 0.005 0.000 0.224 32 E C -0.283 176.314 176.600 -0.005 0.000 0.930 32 E CA -0.216 56.183 56.400 -0.002 0.000 1.125 32 E CB 1.111 30.814 29.700 0.005 0.000 1.123 32 E HN 0.096 nan 8.360 nan 0.000 0.522 33 A N 1.204 124.020 122.820 -0.006 0.000 2.304 33 A HA 0.236 4.559 4.320 0.005 0.000 0.271 33 A C 0.210 177.775 177.584 -0.031 0.000 1.091 33 A CA -0.501 51.530 52.037 -0.010 0.000 0.812 33 A CB 0.242 19.237 19.000 -0.008 0.000 1.056 33 A HN 0.137 nan 8.150 nan 0.000 0.489 34 N N 1.462 120.139 118.700 -0.038 0.000 2.236 34 N HA -0.031 4.712 4.740 0.005 0.000 0.274 34 N C -1.399 174.062 175.510 -0.083 0.000 1.339 34 N CA -1.164 51.834 53.050 -0.086 0.000 0.845 34 N CB 0.613 39.068 38.487 -0.054 0.000 1.091 34 N HN 0.266 nan 8.380 nan 0.000 0.489 35 P HA -0.168 nan 4.420 nan 0.000 0.218 35 P C 0.547 177.862 177.300 0.025 0.000 1.148 35 P CA 1.619 64.669 63.100 -0.083 0.000 0.822 35 P CB -0.031 31.597 31.700 -0.119 0.000 0.784 36 H N -0.151 118.940 119.070 0.034 0.000 2.387 36 H HA -0.011 4.548 4.556 0.005 0.000 0.299 36 H C 2.148 177.624 175.328 0.246 0.000 1.090 36 H CA 0.863 56.964 56.048 0.088 0.000 1.332 36 H CB -0.312 29.409 29.762 -0.068 0.000 1.386 36 H HN 0.139 nan 8.280 nan 0.000 0.516 37 A N 0.743 123.748 122.820 0.308 0.000 1.897 37 A HA -0.076 4.247 4.320 0.005 0.000 0.215 37 A C 2.564 180.180 177.584 0.052 0.000 1.181 37 A CA 1.072 53.213 52.037 0.174 0.000 0.620 37 A CB -0.631 18.422 19.000 0.090 0.000 0.821 37 A HN 0.200 nan 8.150 nan 0.000 0.443 38 V N 0.559 120.495 119.914 0.038 0.000 2.392 38 V HA -0.286 3.837 4.120 0.005 0.000 0.249 38 V C 2.509 178.618 176.094 0.025 0.000 1.059 38 V CA 2.378 64.683 62.300 0.008 0.000 1.051 38 V CB -0.699 31.128 31.823 0.007 0.000 0.658 38 V HN 0.653 nan 8.190 nan 0.000 0.455 39 K N 0.076 120.515 120.400 0.065 0.000 2.009 39 K HA -0.173 4.150 4.320 0.005 0.000 0.210 39 K C 2.125 178.756 176.600 0.052 0.000 1.049 39 K CA 1.839 58.167 56.287 0.070 0.000 0.929 39 K CB -0.252 32.312 32.500 0.108 0.000 0.714 39 K HN 0.332 nan 8.250 nan 0.000 0.440 40 V N 1.804 121.754 119.914 0.060 0.000 2.287 40 V HA -0.281 3.842 4.120 0.005 0.000 0.248 40 V C 2.380 178.473 176.094 -0.002 0.000 1.053 40 V CA 1.765 64.075 62.300 0.017 0.000 1.027 40 V CB -0.537 31.263 31.823 -0.039 0.000 0.646 40 V HN 0.372 nan 8.190 nan 0.000 0.447 41 L N 0.201 121.409 121.223 -0.026 0.000 1.989 41 L HA -0.197 4.146 4.340 0.005 0.000 0.211 41 L C 2.410 179.253 176.870 -0.045 0.000 1.071 41 L CA 2.049 56.856 54.840 -0.056 0.000 0.749 41 L CB -0.765 41.216 42.059 -0.130 0.000 0.890 41 L HN 0.215 nan 8.230 nan 0.000 0.431 42 K N -0.605 119.781 120.400 -0.024 0.000 2.147 42 K HA -0.185 4.138 4.320 0.005 0.000 0.205 42 K C 1.957 178.566 176.600 0.016 0.000 1.049 42 K CA 1.595 57.883 56.287 0.001 0.000 0.936 42 K CB -0.125 32.393 32.500 0.030 0.000 0.722 42 K HN 0.490 nan 8.250 nan 0.000 0.446 43 E N 0.637 120.846 120.200 0.015 0.000 2.153 43 E HA -0.140 4.213 4.350 0.005 0.000 0.194 43 E C 1.656 178.263 176.600 0.012 0.000 0.988 43 E CA 0.776 57.186 56.400 0.016 0.000 0.811 43 E CB 0.024 29.732 29.700 0.015 0.000 0.746 43 E HN 0.259 nan 8.360 nan 0.000 0.466 44 L N 1.104 122.334 121.223 0.012 0.000 2.552 44 L HA 0.079 4.422 4.340 0.005 0.000 0.227 44 L C 0.680 177.556 176.870 0.010 0.000 1.146 44 L CA 0.144 54.994 54.840 0.017 0.000 0.858 44 L CB -0.158 41.942 42.059 0.068 0.000 0.969 44 L HN 0.155 nan 8.230 nan 0.000 0.451 45 L N -3.978 117.248 121.223 0.004 0.000 2.505 45 L HA 0.652 4.996 4.340 0.005 0.000 0.266 45 L C -0.987 175.940 176.870 0.094 0.000 0.954 45 L CA -0.318 54.536 54.840 0.023 0.000 0.852 45 L CB 1.805 43.822 42.059 -0.070 0.000 1.282 45 L HN -0.262 nan 8.230 nan 0.000 0.403 55 M N 0.978 120.632 119.600 0.091 0.000 2.246 55 M HA 0.564 5.048 4.480 0.005 0.000 0.350 55 M C -0.309 176.061 176.300 0.115 0.000 1.406 55 M CA -0.482 54.876 55.300 0.096 0.000 1.089 55 M CB 0.628 33.285 32.600 0.094 0.000 1.782 55 M HN 0.545 nan 8.290 nan 0.000 0.457 56 L N 6.968 128.245 121.223 0.091 0.000 2.416 56 L HA 0.464 4.807 4.340 0.005 0.000 0.272 56 L C -1.184 175.724 176.870 0.064 0.000 1.161 56 L CA 0.576 55.470 54.840 0.090 0.000 0.845 56 L CB 0.396 42.508 42.059 0.089 0.000 1.119 56 L HN 0.744 nan 8.230 nan 0.000 0.464 57 I N 4.014 124.613 120.570 0.050 0.000 2.478 57 I HA 0.343 4.517 4.170 0.005 0.000 0.287 57 I C -0.614 175.490 176.117 -0.022 0.000 1.042 57 I CA -0.286 60.995 61.300 -0.032 0.000 1.067 57 I CB 1.852 39.788 38.000 -0.107 0.000 1.233 57 I HN 0.525 nan 8.210 nan 0.000 0.431 58 S N 7.089 122.762 115.700 -0.045 0.000 2.449 58 S HA 0.659 5.132 4.470 0.005 0.000 0.310 58 S C -0.545 174.026 174.600 -0.047 0.000 1.096 58 S CA -0.547 57.656 58.200 0.005 0.000 1.095 58 S CB 1.859 65.127 63.200 0.114 0.000 1.007 58 S HN 0.540 nan 8.310 nan 0.000 0.474 59 I N 2.473 123.028 120.570 -0.025 0.000 2.498 59 I HA 0.812 4.986 4.170 0.005 0.000 0.290 59 I C -0.087 176.034 176.117 0.006 0.000 1.032 59 I CA 0.092 61.366 61.300 -0.042 0.000 1.073 59 I CB 1.349 39.300 38.000 -0.082 0.000 1.251 59 I HN 0.834 nan 8.210 nan 0.000 0.426 60 G N 5.173 113.986 108.800 0.023 0.000 2.328 60 G HA2 0.325 4.289 3.960 0.005 0.000 0.295 60 G HA3 0.325 4.289 3.960 0.005 0.000 0.295 60 G C -2.035 172.902 174.900 0.061 0.000 1.413 60 G CA -0.744 44.380 45.100 0.041 0.000 0.817 60 G HN 0.501 nan 8.290 nan 0.000 0.546 61 E N 0.431 120.664 120.200 0.056 0.000 2.242 61 E HA 0.478 4.831 4.350 0.005 0.000 0.275 61 E C 0.234 176.876 176.600 0.070 0.000 1.002 61 E CA -0.807 55.633 56.400 0.067 0.000 0.841 61 E CB 1.508 31.235 29.700 0.046 0.000 1.109 61 E HN 0.594 nan 8.360 nan 0.000 0.394 62 K N 0.902 121.350 120.400 0.079 0.000 2.511 62 K HA -0.015 4.309 4.320 0.005 0.000 0.277 62 K C 0.783 177.408 176.600 0.043 0.000 1.025 62 K CA 1.415 57.740 56.287 0.064 0.000 1.112 62 K CB -0.339 32.196 32.500 0.058 0.000 0.859 62 K HN 0.717 nan 8.250 nan 0.000 0.485 63 G N 3.158 111.980 108.800 0.035 0.000 2.254 63 G HA2 -0.216 3.747 3.960 0.005 0.000 0.225 63 G HA3 -0.216 3.747 3.960 0.005 0.000 0.225 63 G C -0.387 174.526 174.900 0.023 0.000 1.003 63 G CA 0.036 45.149 45.100 0.022 0.000 0.622 63 G HN 0.708 nan 8.290 nan 0.000 0.507 64 D N 0.610 121.030 120.400 0.032 0.000 2.443 64 D HA 0.334 4.977 4.640 0.005 0.000 0.239 64 D C 1.371 177.691 176.300 0.033 0.000 1.136 64 D CA 0.081 54.100 54.000 0.032 0.000 0.879 64 D CB 1.031 41.855 40.800 0.040 0.000 1.195 64 D HN 0.314 nan 8.370 nan 0.000 0.443 65 K N 0.703 121.118 120.400 0.025 0.000 2.103 65 K HA -0.174 4.149 4.320 0.005 0.000 0.207 65 K C 1.884 178.504 176.600 0.034 0.000 1.048 65 K CA 1.402 57.701 56.287 0.020 0.000 0.930 65 K CB 0.053 32.562 32.500 0.015 0.000 0.716 65 K HN 0.460 nan 8.250 nan 0.000 0.444 66 S N -0.039 115.692 115.700 0.051 0.000 2.402 66 S HA -0.095 4.378 4.470 0.005 0.000 0.229 66 S C 1.652 176.335 174.600 0.139 0.000 1.021 66 S CA 1.066 59.313 58.200 0.078 0.000 0.974 66 S CB -0.262 62.981 63.200 0.071 0.000 0.800 66 S HN 0.191 nan 8.310 nan 0.000 0.484 67 V N -1.754 118.247 119.914 0.145 0.000 3.271 67 V HA 0.448 4.571 4.120 0.005 0.000 0.327 67 V C 1.800 177.981 176.094 0.145 0.000 1.389 67 V CA -0.453 62.003 62.300 0.260 0.000 1.156 67 V CB -0.814 31.157 31.823 0.246 0.000 1.103 67 V HN 0.202 nan 8.190 nan 0.000 0.453 68 R N 1.088 121.603 120.500 0.024 0.000 2.083 68 R HA -0.147 4.196 4.340 0.005 0.000 0.237 68 R C 2.300 178.515 176.300 -0.142 0.000 1.137 68 R CA 2.161 58.236 56.100 -0.041 0.000 0.951 68 R CB -0.351 29.920 30.300 -0.048 0.000 0.851 68 R HN 0.520 nan 8.270 nan 0.000 0.434 69 K N -0.097 120.104 120.400 -0.332 0.000 2.218 69 K HA -0.189 4.134 4.320 0.005 0.000 0.205 69 K C 0.479 176.738 176.600 -0.568 0.000 1.046 69 K CA 1.510 57.448 56.287 -0.582 0.000 0.933 69 K CB 0.092 32.011 32.500 -0.968 0.000 0.728 69 K HN 0.293 nan 8.250 nan 0.000 0.454 70 Y N -0.930 119.354 120.300 -0.025 0.000 2.660 70 Y HA 0.144 4.697 4.550 0.005 0.000 0.254 70 Y C 1.767 177.597 175.900 -0.117 0.000 1.176 70 Y CA -0.088 57.959 58.100 -0.089 0.000 1.195 70 Y CB 0.295 38.736 38.460 -0.032 0.000 1.190 70 Y HN 0.056 nan 8.280 nan 0.000 0.535 71 S N 0.248 115.963 115.700 0.025 0.000 2.447 71 S HA -0.148 4.325 4.470 0.005 0.000 0.233 71 S C 1.763 176.350 174.600 -0.020 0.000 1.006 71 S CA 0.680 58.891 58.200 0.019 0.000 0.957 71 S CB -0.113 63.095 63.200 0.013 0.000 0.773 71 S HN 0.476 nan 8.310 nan 0.000 0.507 72 R N 0.749 121.217 120.500 -0.053 0.000 2.236 72 R HA 0.171 4.514 4.340 0.005 0.000 0.208 72 R C 2.305 178.547 176.300 -0.097 0.000 1.036 72 R CA 1.028 57.091 56.100 -0.062 0.000 1.001 72 R CB -0.094 30.170 30.300 -0.059 0.000 0.896 72 R HN 0.573 nan 8.270 nan 0.000 0.464 73 Q N 0.162 119.846 119.800 -0.193 0.000 2.402 73 Q HA 0.109 4.452 4.340 0.005 0.000 0.206 73 Q C 0.333 176.214 176.000 -0.198 0.000 0.919 73 Q CA 0.401 55.977 55.803 -0.377 0.000 0.923 73 Q CB 0.523 28.626 28.738 -1.060 0.000 1.048 73 Q HN 0.345 nan 8.270 nan 0.000 0.515 74 I N 4.042 124.584 120.570 -0.048 0.000 2.452 74 I HA 0.077 4.250 4.170 0.005 0.000 0.287 74 I C -2.105 174.068 176.117 0.093 0.000 1.079 74 I CA -1.901 59.463 61.300 0.107 0.000 1.387 74 I CB 0.442 38.517 38.000 0.125 0.000 1.404 74 I HN -0.168 nan 8.210 nan 0.000 0.522 75 P HA -0.006 nan 4.420 nan 0.000 0.268 75 P C -0.567 176.787 177.300 0.090 0.000 1.204 75 P CA -0.162 63.017 63.100 0.133 0.000 0.768 75 P CB 0.467 32.294 31.700 0.211 0.000 0.842 76 D N 2.485 122.885 120.400 0.001 0.000 2.845 76 D HA 0.065 4.708 4.640 0.005 0.000 0.235 76 D C -0.554 175.541 176.300 -0.342 0.000 1.158 76 D CA 0.158 54.080 54.000 -0.130 0.000 0.990 76 D CB -0.703 39.994 40.800 -0.171 0.000 1.094 76 D HN 0.306 nan 8.370 nan 0.000 0.486 77 H N 0.887 119.862 119.070 -0.159 0.000 2.894 77 H HA 0.227 4.786 4.556 0.005 0.000 0.367 77 H C 0.064 175.359 175.328 -0.055 0.000 1.144 77 H CA -0.896 55.038 56.048 -0.191 0.000 1.180 77 H CB 1.507 31.021 29.762 -0.414 0.000 1.758 77 H HN 0.018 nan 8.280 nan 0.000 0.541 78 K N 1.785 122.224 120.400 0.065 0.000 2.524 78 K HA -0.085 4.238 4.320 0.005 0.000 0.279 78 K C 0.380 177.073 176.600 0.156 0.000 0.993 78 K CA 0.680 57.018 56.287 0.085 0.000 1.030 78 K CB 0.554 33.080 32.500 0.043 0.000 0.891 78 K HN 0.765 nan 8.250 nan 0.000 0.488 79 E N -1.158 119.167 120.200 0.207 0.000 3.496 79 E HA -0.189 4.164 4.350 0.005 0.000 0.300 79 E C 0.547 177.451 176.600 0.507 0.000 0.877 79 E CA 0.712 57.326 56.400 0.356 0.000 1.050 79 E CB -1.446 28.538 29.700 0.473 0.000 1.532 79 E HN 0.862 nan 8.360 nan 0.000 0.447 80 G N 0.182 109.208 108.800 0.377 0.000 2.572 80 G HA2 0.468 4.431 3.960 0.005 0.000 0.261 80 G HA3 0.468 4.431 3.960 0.005 0.000 0.261 80 G C -0.378 174.801 174.900 0.466 0.000 1.197 80 G CA 0.199 45.540 45.100 0.402 0.000 0.870 80 G HN 0.263 nan 8.290 nan 0.000 0.548 81 Y N -1.880 118.606 120.300 0.310 0.000 2.624 81 Y HA 0.608 5.160 4.550 0.005 0.000 0.334 81 Y C -1.894 174.164 175.900 0.264 0.000 1.155 81 Y CA -2.033 56.217 58.100 0.250 0.000 1.046 81 Y CB 1.278 39.866 38.460 0.213 0.000 1.316 81 Y HN 0.646 nan 8.280 nan 0.000 0.457 82 Y N 3.772 124.209 120.300 0.229 0.000 2.352 82 Y HA 0.750 5.303 4.550 0.005 0.000 0.339 82 Y C -1.659 174.363 175.900 0.202 0.000 0.992 82 Y CA -1.632 56.546 58.100 0.129 0.000 1.100 82 Y CB 1.609 40.122 38.460 0.088 0.000 1.192 82 Y HN 0.962 nan 8.280 nan 0.000 0.458 83 L N 5.461 126.381 121.223 -0.506 0.000 2.408 83 L HA 0.755 5.098 4.340 0.005 0.000 0.268 83 L C -1.319 175.128 176.870 -0.704 0.000 0.986 83 L CA -0.347 54.245 54.840 -0.414 0.000 0.820 83 L CB 1.898 43.964 42.059 0.012 0.000 1.303 83 L HN 0.675 nan 8.230 nan 0.000 0.411 84 S N 3.205 118.610 115.700 -0.492 0.000 2.548 84 S HA 0.808 5.282 4.470 0.005 0.000 0.276 84 S C -1.625 172.903 174.600 -0.121 0.000 1.129 84 S CA -0.447 57.566 58.200 -0.312 0.000 0.931 84 S CB 1.856 64.903 63.200 -0.254 0.000 1.068 84 S HN 0.424 nan 8.310 nan 0.000 0.480 85 V N 5.348 125.237 119.914 -0.042 0.000 2.623 85 V HA 0.661 4.785 4.120 0.005 0.000 0.304 85 V C -0.632 175.474 176.094 0.020 0.000 1.054 85 V CA -0.743 61.566 62.300 0.015 0.000 0.882 85 V CB 1.604 33.462 31.823 0.057 0.000 1.002 85 V HN 1.003 nan 8.190 nan 0.000 0.424 86 N N 2.439 121.157 118.700 0.030 0.000 3.364 86 N HA 0.337 5.080 4.740 0.005 0.000 0.294 86 N C 0.566 176.100 175.510 0.039 0.000 1.562 86 N CA -0.766 52.306 53.050 0.036 0.000 0.862 86 N CB 0.642 39.155 38.487 0.044 0.000 1.691 86 N HN 0.194 nan 8.380 nan 0.000 0.572 87 E N 0.428 120.651 120.200 0.039 0.000 2.086 87 E HA -0.276 4.077 4.350 0.005 0.000 0.200 87 E C 1.144 177.770 176.600 0.044 0.000 1.012 87 E CA 2.449 58.872 56.400 0.038 0.000 0.812 87 E CB -0.298 29.424 29.700 0.035 0.000 0.743 87 E HN 0.842 nan 8.360 nan 0.000 0.453 88 K N 0.880 121.311 120.400 0.051 0.000 2.308 88 K HA 0.021 4.344 4.320 0.005 0.000 0.197 88 K C 0.709 177.347 176.600 0.063 0.000 1.049 88 K CA 0.508 56.828 56.287 0.056 0.000 0.991 88 K CB 0.392 32.928 32.500 0.060 0.000 0.836 88 K HN 0.184 nan 8.250 nan 0.000 0.500 89 E N 0.139 120.374 120.200 0.059 0.000 2.423 89 E HA 0.406 4.760 4.350 0.005 0.000 0.280 89 E C -1.276 175.332 176.600 0.013 0.000 1.030 89 E CA -1.018 55.411 56.400 0.049 0.000 0.812 89 E CB 1.234 30.980 29.700 0.077 0.000 1.313 89 E HN 0.049 nan 8.360 nan 0.000 0.456 90 I N 1.446 122.001 120.570 -0.024 0.000 2.406 90 I HA 0.378 4.551 4.170 0.005 0.000 0.290 90 I C -1.024 174.987 176.117 -0.176 0.000 0.999 90 I CA -1.196 60.052 61.300 -0.087 0.000 1.124 90 I CB 2.002 39.948 38.000 -0.091 0.000 1.289 90 I HN 0.315 nan 8.210 nan 0.000 0.441 91 V N 7.609 127.377 119.914 -0.244 0.000 2.448 91 V HA 0.456 4.579 4.120 0.005 0.000 0.295 91 V C -0.275 175.657 176.094 -0.270 0.000 1.025 91 V CA -0.506 61.599 62.300 -0.325 0.000 0.859 91 V CB 1.796 33.298 31.823 -0.536 0.000 0.988 91 V HN 0.464 nan 8.190 nan 0.000 0.431 92 L N 4.866 125.957 121.223 -0.221 0.000 2.401 92 L HA 0.812 5.155 4.340 0.005 0.000 0.263 92 L C 0.009 176.850 176.870 -0.048 0.000 1.004 92 L CA -0.299 54.436 54.840 -0.175 0.000 0.881 92 L CB 1.500 43.382 42.059 -0.295 0.000 1.219 92 L HN 0.719 nan 8.230 nan 0.000 0.441 93 A N 2.196 125.060 122.820 0.073 0.000 2.375 93 A HA 0.802 5.125 4.320 0.005 0.000 0.291 93 A C 0.115 177.838 177.584 0.233 0.000 1.160 93 A CA -0.364 51.765 52.037 0.154 0.000 0.747 93 A CB 1.146 20.275 19.000 0.215 0.000 1.170 93 A HN 0.621 nan 8.150 nan 0.000 0.458 94 G N 0.480 109.391 108.800 0.185 0.000 2.451 94 G HA2 0.370 4.333 3.960 0.005 0.000 0.303 94 G HA3 0.370 4.333 3.960 0.005 0.000 0.303 94 G C 0.540 175.552 174.900 0.187 0.000 1.166 94 G CA -0.367 44.869 45.100 0.228 0.000 0.884 94 G HN 0.671 nan 8.290 nan 0.000 0.514 95 N N -0.684 118.136 118.700 0.200 0.000 2.409 95 N HA 0.026 4.769 4.740 0.005 0.000 0.179 95 N C 0.111 175.682 175.510 0.102 0.000 1.032 95 N CA 1.219 54.353 53.050 0.140 0.000 0.898 95 N CB 0.195 38.768 38.487 0.143 0.000 0.971 95 N HN 0.716 nan 8.380 nan 0.000 0.441 96 D N -2.729 117.734 120.400 0.106 0.000 2.825 96 D HA 0.162 4.805 4.640 0.005 0.000 0.327 96 D C 0.347 176.679 176.300 0.054 0.000 1.277 96 D CA -0.605 53.436 54.000 0.068 0.000 0.950 96 D CB 0.214 41.051 40.800 0.063 0.000 1.438 96 D HN -0.152 nan 8.370 nan 0.000 0.526 97 E N -0.602 119.611 120.200 0.022 0.000 2.051 97 E HA -0.170 4.184 4.350 0.005 0.000 0.192 97 E C 1.810 178.400 176.600 -0.017 0.000 0.991 97 E CA 0.797 57.195 56.400 -0.004 0.000 0.799 97 E CB 0.056 29.734 29.700 -0.037 0.000 0.748 97 E HN 0.343 nan 8.360 nan 0.000 0.449 98 R N 0.389 120.856 120.500 -0.055 0.000 2.081 98 R HA -0.116 4.227 4.340 0.005 0.000 0.235 98 R C 2.412 178.560 176.300 -0.254 0.000 1.131 98 R CA 1.449 57.426 56.100 -0.206 0.000 0.960 98 R CB -0.423 29.736 30.300 -0.235 0.000 0.856 98 R HN 0.189 nan 8.270 nan 0.000 0.436 99 G N -0.603 108.194 108.800 -0.005 0.000 2.440 99 G HA2 -0.267 3.696 3.960 0.005 0.000 0.218 99 G HA3 -0.267 3.696 3.960 0.005 0.000 0.218 99 G C 1.277 176.267 174.900 0.151 0.000 1.154 99 G CA 1.384 46.612 45.100 0.214 0.000 0.767 99 G HN 0.372 nan 8.290 nan 0.000 0.552 100 T N -0.275 114.326 114.554 0.079 0.000 2.777 100 T HA -0.157 4.196 4.350 0.005 0.000 0.266 100 T C 1.971 176.651 174.700 -0.032 0.000 1.040 100 T CA 1.229 63.342 62.100 0.021 0.000 1.141 100 T CB -0.349 68.537 68.868 0.029 0.000 0.868 100 T HN 0.363 nan 8.240 nan 0.000 0.444 101 Y N 1.046 121.275 120.300 -0.119 0.000 2.128 101 Y HA -0.251 4.302 4.550 0.005 0.000 0.284 101 Y C 2.149 178.013 175.900 -0.059 0.000 1.154 101 Y CA 1.248 59.287 58.100 -0.101 0.000 1.149 101 Y CB -0.499 37.894 38.460 -0.112 0.000 0.976 101 Y HN 0.154 nan 8.280 nan 0.000 0.505 102 Y N -0.140 120.107 120.300 -0.088 0.000 2.207 102 Y HA -0.209 4.344 4.550 0.006 0.000 0.287 102 Y C 2.683 178.102 175.900 -0.802 0.000 1.156 102 Y CA 0.544 58.453 58.100 -0.319 0.000 1.182 102 Y CB -1.594 36.852 38.460 -0.023 0.000 0.979 102 Y HN 0.275 nan 8.280 nan 0.000 0.521 103 A N 0.048 122.362 122.820 -0.843 0.000 1.883 103 A HA -0.169 4.155 4.320 0.005 0.000 0.217 103 A C 2.291 179.608 177.584 -0.444 0.000 1.186 103 A CA 1.567 53.025 52.037 -0.965 0.000 0.624 103 A CB -0.920 17.802 19.000 -0.462 0.000 0.822 103 A HN 0.341 nan 8.150 nan 0.000 0.444 104 L N -0.497 120.522 121.223 -0.341 0.000 2.141 104 L HA -0.129 4.214 4.340 0.005 0.000 0.209 104 L C 2.605 179.347 176.870 -0.214 0.000 1.094 104 L CA 1.380 56.083 54.840 -0.227 0.000 0.763 104 L CB -1.221 40.681 42.059 -0.262 0.000 0.908 104 L HN 0.477 nan 8.230 nan 0.000 0.437 105 Q N -0.907 118.692 119.800 -0.335 0.000 2.167 105 Q HA -0.098 4.245 4.340 0.005 0.000 0.202 105 Q C 2.119 177.985 176.000 -0.223 0.000 0.970 105 Q CA 1.414 57.041 55.803 -0.293 0.000 0.855 105 Q CB -0.386 28.159 28.738 -0.323 0.000 0.911 105 Q HN 0.447 nan 8.270 nan 0.000 0.438 106 T N 0.891 115.312 114.554 -0.222 0.000 2.770 106 T HA -0.073 4.281 4.350 0.005 0.000 0.263 106 T C 1.478 176.145 174.700 -0.055 0.000 1.039 106 T CA 0.681 62.701 62.100 -0.134 0.000 1.142 106 T CB -0.376 68.452 68.868 -0.067 0.000 0.868 106 T HN 0.197 nan 8.240 nan 0.000 0.435 107 F N 2.498 122.338 119.950 -0.183 0.000 2.091 107 F HA -0.119 4.411 4.527 0.005 0.000 0.299 107 F C 2.444 178.165 175.800 -0.132 0.000 1.103 107 F CA 1.119 59.031 58.000 -0.148 0.000 1.228 107 F CB -0.659 38.244 39.000 -0.161 0.000 0.984 107 F HN 0.148 nan 8.300 nan 0.000 0.477 108 A N -0.456 122.309 122.820 -0.093 0.000 1.972 108 A HA -0.239 4.084 4.320 0.005 0.000 0.219 108 A C 2.119 179.588 177.584 -0.193 0.000 1.169 108 A CA 1.829 53.764 52.037 -0.169 0.000 0.635 108 A CB -0.767 18.174 19.000 -0.099 0.000 0.810 108 A HN 0.624 nan 8.150 nan 0.000 0.446 109 Q N -0.790 118.912 119.800 -0.163 0.000 2.311 109 Q HA 0.078 4.421 4.340 0.005 0.000 0.203 109 Q C 1.813 177.723 176.000 -0.150 0.000 0.954 109 Q CA 0.784 56.506 55.803 -0.135 0.000 0.885 109 Q CB -0.144 28.526 28.738 -0.114 0.000 0.963 109 Q HN 0.706 nan 8.270 nan 0.000 0.471 110 L N 0.064 121.164 121.223 -0.205 0.000 2.179 110 L HA -0.021 4.322 4.340 0.005 0.000 0.208 110 L C 0.770 177.486 176.870 -0.257 0.000 1.096 110 L CA -0.082 54.632 54.840 -0.210 0.000 0.779 110 L CB -0.042 41.889 42.059 -0.213 0.000 0.922 110 L HN 0.189 nan 8.230 nan 0.000 0.443 111 L N 2.050 123.058 121.223 -0.358 0.000 2.407 111 L HA 0.174 4.517 4.340 0.005 0.000 0.282 111 L C -0.363 176.390 176.870 -0.196 0.000 1.110 111 L CA 0.535 55.173 54.840 -0.337 0.000 0.863 111 L CB -0.371 41.417 42.059 -0.452 0.000 1.207 111 L HN 0.004 nan 8.230 nan 0.000 0.454 112 K N 4.816 125.129 120.400 -0.145 0.000 2.507 112 K HA 0.326 4.649 4.320 0.005 0.000 0.252 112 K C -0.868 175.686 176.600 -0.076 0.000 0.943 112 K CA -0.789 55.439 56.287 -0.098 0.000 0.808 112 K CB 1.592 34.043 32.500 -0.081 0.000 1.142 112 K HN 0.523 nan 8.250 nan 0.000 0.426 113 D N 1.913 122.275 120.400 -0.062 0.000 2.689 113 D HA -0.199 4.444 4.640 0.005 0.000 0.237 113 D C 0.836 177.109 176.300 -0.045 0.000 1.148 113 D CA 1.662 55.635 54.000 -0.046 0.000 0.656 113 D CB -1.228 39.550 40.800 -0.036 0.000 1.050 113 D HN 1.132 nan 8.370 nan 0.000 0.426 114 G N -0.589 108.178 108.800 -0.055 0.000 2.189 114 G HA2 -0.375 3.588 3.960 0.005 0.000 0.267 114 G HA3 -0.375 3.588 3.960 0.005 0.000 0.267 114 G C 0.230 175.100 174.900 -0.051 0.000 0.975 114 G CA 0.972 46.044 45.100 -0.047 0.000 0.644 114 G HN 0.527 nan 8.290 nan 0.000 0.537 115 K N -0.351 120.010 120.400 -0.065 0.000 2.270 115 K HA 0.729 5.052 4.320 0.005 0.000 0.255 115 K C -0.265 176.279 176.600 -0.094 0.000 0.936 115 K CA -0.771 55.480 56.287 -0.061 0.000 0.809 115 K CB 2.011 34.485 32.500 -0.043 0.000 1.131 115 K HN 0.122 nan 8.250 nan 0.000 0.427 116 L N 4.068 125.241 121.223 -0.083 0.000 2.334 116 L HA 0.503 4.846 4.340 0.005 0.000 0.276 116 L C -2.204 174.631 176.870 -0.058 0.000 1.014 116 L CA -2.166 52.611 54.840 -0.104 0.000 0.815 116 L CB 1.859 43.863 42.059 -0.093 0.000 1.268 116 L HN 0.426 nan 8.230 nan 0.000 0.428 117 P HA 0.090 nan 4.420 nan 0.000 0.281 117 P C -1.060 176.230 177.300 -0.016 0.000 1.249 117 P CA -0.547 62.533 63.100 -0.033 0.000 0.810 117 P CB 0.950 32.628 31.700 -0.036 0.000 1.008 118 E N 1.328 121.526 120.200 -0.004 0.000 2.104 118 E HA 0.310 4.664 4.350 0.005 0.000 0.278 118 E C -0.303 176.299 176.600 0.003 0.000 1.127 118 E CA -0.437 55.967 56.400 0.006 0.000 0.897 118 E CB 0.018 29.725 29.700 0.012 0.000 1.043 118 E HN 0.288 nan 8.360 nan 0.000 0.410 119 V N 0.880 120.794 119.914 -0.000 0.000 3.159 119 V HA 0.633 4.756 4.120 0.005 0.000 0.308 119 V C -0.938 175.142 176.094 -0.022 0.000 1.190 119 V CA -1.048 61.248 62.300 -0.006 0.000 1.037 119 V CB 1.988 33.804 31.823 -0.012 0.000 1.060 119 V HN 0.670 nan 8.190 nan 0.000 0.437 120 E N 1.035 121.222 120.200 -0.022 0.000 2.263 120 E HA 0.728 5.081 4.350 0.005 0.000 0.268 120 E C -1.919 174.654 176.600 -0.046 0.000 0.884 120 E CA -0.693 55.677 56.400 -0.050 0.000 0.766 120 E CB 2.183 31.914 29.700 0.050 0.000 1.196 120 E HN 0.807 nan 8.360 nan 0.000 0.416 121 I N 3.853 124.343 120.570 -0.133 0.000 2.498 121 I HA 0.381 4.554 4.170 0.005 0.000 0.290 121 I C -0.696 175.375 176.117 -0.078 0.000 1.032 121 I CA -0.779 60.473 61.300 -0.079 0.000 1.073 121 I CB 1.992 39.972 38.000 -0.033 0.000 1.251 121 I HN 0.296 nan 8.210 nan 0.000 0.426 122 K N 4.448 124.826 120.400 -0.037 0.000 2.450 122 K HA 0.548 4.872 4.320 0.005 0.000 0.257 122 K C -1.522 174.976 176.600 -0.171 0.000 0.953 122 K CA -0.788 55.489 56.287 -0.016 0.000 0.844 122 K CB 2.242 34.821 32.500 0.132 0.000 1.103 122 K HN 0.402 nan 8.250 nan 0.000 0.429 123 D N 1.745 121.926 120.400 -0.365 0.000 2.596 123 D HA 0.555 5.199 4.640 0.005 0.000 0.234 123 D C -1.647 174.559 176.300 -0.155 0.000 1.181 123 D CA -0.176 53.571 54.000 -0.421 0.000 0.856 123 D CB 1.358 41.830 40.800 -0.546 0.000 1.498 123 D HN 0.429 nan 8.370 nan 0.000 0.446 124 Y N -2.205 118.009 120.300 -0.143 0.000 2.841 124 Y HA 0.458 5.011 4.550 0.005 0.000 0.373 124 Y C -3.143 172.058 175.900 -1.164 0.000 1.170 124 Y CA -1.704 56.158 58.100 -0.397 0.000 1.196 124 Y CB 0.539 38.772 38.460 -0.379 0.000 1.433 124 Y HN 0.076 nan 8.280 nan 0.000 0.479 125 P HA 0.314 nan 4.420 nan 0.000 0.286 125 P C -0.332 176.580 177.300 -0.646 0.000 1.261 125 P CA -0.367 61.802 63.100 -1.551 0.000 0.821 125 P CB 2.204 33.270 31.700 -1.057 0.000 1.013 126 S N 0.577 115.941 115.700 -0.560 0.000 2.446 126 S HA 0.069 4.542 4.470 0.005 0.000 0.225 126 S C 0.954 175.410 174.600 -0.240 0.000 1.016 126 S CA 0.269 58.288 58.200 -0.303 0.000 0.943 126 S CB 0.052 63.079 63.200 -0.288 0.000 0.786 126 S HN 0.324 nan 8.310 nan 0.000 0.508 127 V N 2.194 121.948 119.914 -0.267 0.000 2.417 127 V HA 0.360 4.483 4.120 0.005 0.000 0.291 127 V C 1.117 177.100 176.094 -0.184 0.000 1.024 127 V CA -0.757 61.428 62.300 -0.190 0.000 0.861 127 V CB 1.743 33.464 31.823 -0.170 0.000 0.985 127 V HN 0.163 nan 8.190 nan 0.000 0.436 128 R N 3.382 123.748 120.500 -0.223 0.000 2.073 128 R HA -0.064 4.279 4.340 0.005 0.000 0.234 128 R C -0.317 175.715 176.300 -0.447 0.000 1.134 128 R CA 1.565 57.428 56.100 -0.395 0.000 0.952 128 R CB 0.077 30.025 30.300 -0.587 0.000 0.850 128 R HN 0.617 nan 8.270 nan 0.000 0.433 129 Y N -0.042 120.264 120.300 0.009 0.000 2.364 129 Y HA 0.482 5.035 4.550 0.004 0.000 0.340 129 Y C -0.610 175.278 175.900 -0.020 0.000 0.975 129 Y CA -0.943 57.170 58.100 0.023 0.000 1.089 129 Y CB 1.803 40.285 38.460 0.036 0.000 1.192 129 Y HN -0.068 nan 8.280 nan 0.000 0.454 130 R N 1.714 122.341 120.500 0.212 0.000 2.533 130 R HA 0.774 5.118 4.340 0.005 0.000 0.288 130 R C -0.225 176.151 176.300 0.127 0.000 1.039 130 R CA -0.751 55.443 56.100 0.156 0.000 0.909 130 R CB 2.257 32.645 30.300 0.146 0.000 1.195 130 R HN 0.913 nan 8.270 nan 0.000 0.438 131 G N 0.762 109.609 108.800 0.077 0.000 2.513 131 G HA2 0.234 4.197 3.960 0.005 0.000 0.182 131 G HA3 0.234 4.197 3.960 0.005 0.000 0.182 131 G C -1.789 173.057 174.900 -0.090 0.000 1.190 131 G CA -0.511 44.552 45.100 -0.062 0.000 0.987 131 G HN 0.322 nan 8.290 nan 0.000 0.479 132 V N 0.220 120.038 119.914 -0.160 0.000 2.656 132 V HA 0.703 4.826 4.120 0.005 0.000 0.307 132 V C -0.370 175.672 176.094 -0.086 0.000 1.051 132 V CA -0.744 61.502 62.300 -0.091 0.000 0.893 132 V CB 1.481 33.283 31.823 -0.034 0.000 0.999 132 V HN 1.119 nan 8.190 nan 0.000 0.426 133 V N 3.977 123.730 119.914 -0.267 0.000 2.398 133 V HA 0.464 4.587 4.120 0.005 0.000 0.286 133 V C 0.406 176.267 176.094 -0.388 0.000 1.026 133 V CA -0.241 61.801 62.300 -0.431 0.000 0.868 133 V CB 1.563 32.869 31.823 -0.861 0.000 0.982 133 V HN 1.048 nan 8.190 nan 0.000 0.443 134 E N 4.771 124.725 120.200 -0.410 0.000 1.979 134 E HA 0.331 4.685 4.350 0.005 0.000 0.285 134 E C 0.788 176.904 176.600 -0.806 0.000 1.188 134 E CA 0.317 56.356 56.400 -0.601 0.000 1.214 134 E CB -0.083 29.287 29.700 -0.550 0.000 1.210 134 E HN 0.938 nan 8.360 nan 0.000 0.477 135 G N 3.087 111.516 108.800 -0.619 0.000 3.774 135 G HA2 0.118 4.082 3.960 0.005 0.000 0.287 135 G HA3 0.118 4.082 3.960 0.005 0.000 0.287 135 G C -0.185 174.489 174.900 -0.376 0.000 1.030 135 G CA -0.439 44.402 45.100 -0.433 0.000 0.824 135 G HN 0.364 nan 8.290 nan 0.000 0.518 136 F N -0.918 118.820 119.950 -0.353 0.000 2.377 136 F HA 0.780 5.309 4.527 0.003 0.000 0.328 136 F C -0.155 175.419 175.800 -0.375 0.000 1.094 136 F CA -2.624 55.221 58.000 -0.259 0.000 1.093 136 F CB 0.569 39.425 39.000 -0.240 0.000 1.214 136 F HN -0.050 nan 8.300 nan 0.000 0.518 137 Y N 1.041 121.371 120.300 0.050 0.000 2.298 137 Y HA 0.550 5.103 4.550 0.004 0.000 0.329 137 Y C 0.992 176.967 175.900 0.126 0.000 1.293 137 Y CA 0.581 58.682 58.100 0.003 0.000 1.388 137 Y CB 0.944 39.364 38.460 -0.066 0.000 1.309 137 Y HN 1.121 nan 8.280 nan 0.000 0.544 138 G N -0.242 108.708 108.800 0.250 0.000 2.434 138 G HA2 -0.134 3.829 3.960 0.005 0.000 0.671 138 G HA3 -0.134 3.829 3.960 0.005 0.000 0.671 138 G C -0.990 174.014 174.900 0.175 0.000 1.280 138 G CA -0.946 44.280 45.100 0.211 0.000 0.975 138 G HN 0.566 nan 8.290 nan 0.000 0.510 139 T N 3.481 118.132 114.554 0.162 0.000 2.758 139 T HA 0.403 4.756 4.350 0.005 0.000 0.281 139 T C -1.845 172.979 174.700 0.207 0.000 0.963 139 T CA 0.439 62.633 62.100 0.156 0.000 1.201 139 T CB 0.460 69.420 68.868 0.152 0.000 0.906 139 T HN 0.510 nan 8.240 nan 0.000 0.528 140 P HA 0.027 nan 4.420 nan 0.000 0.267 140 P C 0.040 177.528 177.300 0.314 0.000 1.200 140 P CA -0.556 62.617 63.100 0.122 0.000 0.772 140 P CB 0.390 32.103 31.700 0.021 0.000 0.855 141 W N 1.451 122.881 121.300 0.216 0.000 2.253 141 W HA 0.066 4.729 4.660 0.006 0.000 0.348 141 W C 1.140 177.736 176.519 0.129 0.000 1.267 141 W CA -0.287 57.157 57.345 0.165 0.000 1.298 141 W CB -0.937 28.638 29.460 0.193 0.000 1.181 141 W HN 0.350 nan 8.180 nan 0.000 0.585 142 S N 0.601 116.494 115.700 0.322 0.000 2.624 142 S HA 0.011 4.484 4.470 0.005 0.000 0.263 142 S C 1.052 175.803 174.600 0.252 0.000 1.287 142 S CA 0.125 58.467 58.200 0.237 0.000 0.990 142 S CB 0.908 64.197 63.200 0.148 0.000 0.950 142 S HN 0.559 nan 8.310 nan 0.000 0.561 143 H N 0.896 120.059 119.070 0.156 0.000 2.319 143 H HA -0.091 4.468 4.556 0.005 0.000 0.299 143 H C 2.051 177.431 175.328 0.087 0.000 1.092 143 H CA 2.548 58.683 56.048 0.145 0.000 1.302 143 H CB -0.139 29.695 29.762 0.121 0.000 1.373 143 H HN 0.593 nan 8.280 nan 0.000 0.497 144 Q N -0.125 119.665 119.800 -0.017 0.000 2.119 144 Q HA -0.035 4.308 4.340 0.005 0.000 0.201 144 Q C 2.578 178.488 176.000 -0.151 0.000 0.972 144 Q CA 1.058 56.795 55.803 -0.109 0.000 0.847 144 Q CB -0.536 28.183 28.738 -0.031 0.000 0.903 144 Q HN 0.626 nan 8.270 nan 0.000 0.433 145 A N 1.279 124.026 122.820 -0.121 0.000 1.940 145 A HA -0.215 4.108 4.320 0.005 0.000 0.219 145 A C 2.170 179.582 177.584 -0.287 0.000 1.176 145 A CA 1.493 53.384 52.037 -0.244 0.000 0.631 145 A CB -0.405 18.428 19.000 -0.278 0.000 0.814 145 A HN 0.248 nan 8.150 nan 0.000 0.446 146 R N -0.692 119.730 120.500 -0.130 0.000 2.090 146 R HA 0.071 4.414 4.340 0.005 0.000 0.228 146 R C 2.000 178.157 176.300 -0.239 0.000 1.110 146 R CA 1.144 57.185 56.100 -0.098 0.000 0.973 146 R CB -0.409 29.964 30.300 0.122 0.000 0.869 146 R HN 0.524 nan 8.270 nan 0.000 0.440 147 L N -0.110 120.955 121.223 -0.264 0.000 2.131 147 L HA -0.162 4.181 4.340 0.005 0.000 0.210 147 L C 2.568 179.298 176.870 -0.232 0.000 1.092 147 L CA 1.116 55.809 54.840 -0.246 0.000 0.759 147 L CB -0.469 41.443 42.059 -0.244 0.000 0.903 147 L HN 0.200 nan 8.230 nan 0.000 0.435 148 S N -0.963 114.588 115.700 -0.248 0.000 2.371 148 S HA -0.144 4.329 4.470 0.005 0.000 0.224 148 S C 2.035 176.451 174.600 -0.306 0.000 1.029 148 S CA 0.773 58.830 58.200 -0.239 0.000 0.978 148 S CB 0.022 63.074 63.200 -0.248 0.000 0.833 148 S HN 0.365 nan 8.310 nan 0.000 0.466 149 Q N 0.908 120.445 119.800 -0.437 0.000 2.050 149 Q HA -0.052 4.291 4.340 0.005 0.000 0.202 149 Q C 2.343 177.717 176.000 -1.042 0.000 0.980 149 Q CA 1.330 56.740 55.803 -0.655 0.000 0.840 149 Q CB -0.744 27.646 28.738 -0.581 0.000 0.898 149 Q HN 0.539 nan 8.270 nan 0.000 0.424 150 L N 0.726 121.492 121.223 -0.762 0.000 2.043 150 L HA -0.250 4.093 4.340 0.005 0.000 0.212 150 L C 2.444 179.152 176.870 -0.270 0.000 1.075 150 L CA 1.488 56.010 54.840 -0.530 0.000 0.752 150 L CB -0.354 41.546 42.059 -0.265 0.000 0.891 150 L HN 0.203 nan 8.230 nan 0.000 0.432 151 K N -1.031 119.257 120.400 -0.186 0.000 2.103 151 K HA -0.160 4.163 4.320 0.005 0.000 0.204 151 K C 2.056 178.675 176.600 0.031 0.000 1.052 151 K CA 1.169 57.427 56.287 -0.047 0.000 0.945 151 K CB -0.218 32.258 32.500 -0.039 0.000 0.722 151 K HN 0.098 nan 8.250 nan 0.000 0.443 152 F N 0.902 120.750 119.950 -0.170 0.000 2.186 152 F HA -0.210 4.320 4.527 0.004 0.000 0.299 152 F C 1.721 177.583 175.800 0.103 0.000 1.090 152 F CA 1.310 59.278 58.000 -0.052 0.000 1.307 152 F CB -0.060 38.892 39.000 -0.081 0.000 1.019 152 F HN -0.033 nan 8.300 nan 0.000 0.489 153 Y N 0.224 120.596 120.300 0.120 0.000 2.181 153 Y HA -0.008 4.546 4.550 0.007 0.000 0.288 153 Y C 2.747 178.664 175.900 0.029 0.000 1.146 153 Y CA 0.534 58.669 58.100 0.058 0.000 1.164 153 Y CB -1.717 36.824 38.460 0.134 0.000 0.982 153 Y HN 0.083 nan 8.280 nan 0.000 0.515 154 G N 0.173 109.110 108.800 0.229 0.000 2.446 154 G HA2 -0.260 3.703 3.960 0.005 0.000 0.217 154 G HA3 -0.260 3.703 3.960 0.005 0.000 0.217 154 G C 1.760 176.769 174.900 0.181 0.000 1.168 154 G CA 0.926 46.204 45.100 0.297 0.000 0.771 154 G HN 0.327 nan 8.290 nan 0.000 0.551 155 K N 0.190 120.597 120.400 0.013 0.000 2.152 155 K HA -0.075 4.248 4.320 0.005 0.000 0.206 155 K C 1.443 177.885 176.600 -0.265 0.000 1.048 155 K CA 1.325 57.535 56.287 -0.129 0.000 0.933 155 K CB -0.101 32.311 32.500 -0.146 0.000 0.721 155 K HN 0.278 nan 8.250 nan 0.000 0.447 156 N N 0.221 118.732 118.700 -0.314 0.000 2.235 156 N HA 0.069 4.812 4.740 0.005 0.000 0.209 156 N C -0.944 174.324 175.510 -0.403 0.000 1.122 156 N CA -0.038 52.751 53.050 -0.435 0.000 0.845 156 N CB 0.585 38.735 38.487 -0.562 0.000 1.004 156 N HN 0.003 nan 8.380 nan 0.000 0.499 157 K N -0.227 119.960 120.400 -0.356 0.000 3.069 157 K HA -0.228 4.095 4.320 0.005 0.000 0.267 157 K C -0.630 175.861 176.600 -0.182 0.000 1.082 157 K CA 0.575 56.502 56.287 -0.600 0.000 0.782 157 K CB -1.629 30.041 32.500 -1.384 0.000 1.230 157 K HN 0.384 nan 8.250 nan 0.000 0.488 158 M N 1.706 121.321 119.600 0.026 0.000 2.162 158 M HA 0.049 4.532 4.480 0.005 0.000 0.356 158 M C 1.266 177.723 176.300 0.262 0.000 1.303 158 M CA -0.100 55.274 55.300 0.124 0.000 1.116 158 M CB 0.574 33.192 32.600 0.030 0.000 1.632 158 M HN 0.179 nan 8.290 nan 0.000 0.469 159 N N 0.549 119.427 118.700 0.296 0.000 2.230 159 N HA 0.076 4.819 4.740 0.005 0.000 0.202 159 N C -0.797 174.895 175.510 0.303 0.000 1.119 159 N CA -0.155 53.110 53.050 0.358 0.000 0.851 159 N CB 0.543 39.286 38.487 0.428 0.000 0.990 159 N HN 0.397 nan 8.380 nan 0.000 0.497 160 T N 0.559 115.260 114.554 0.246 0.000 2.921 160 T HA 0.262 4.615 4.350 0.005 0.000 0.297 160 T C -2.194 172.626 174.700 0.200 0.000 1.013 160 T CA -0.490 61.737 62.100 0.211 0.000 0.990 160 T CB 1.480 70.469 68.868 0.202 0.000 1.023 160 T HN 0.174 nan 8.240 nan 0.000 0.447 161 Y N 3.916 124.256 120.300 0.067 0.000 2.322 161 Y HA 0.614 5.168 4.550 0.005 0.000 0.324 161 Y C -1.580 174.271 175.900 -0.082 0.000 1.027 161 Y CA -1.609 56.529 58.100 0.062 0.000 1.179 161 Y CB 0.571 39.185 38.460 0.257 0.000 1.136 161 Y HN 0.621 nan 8.280 nan 0.000 0.449 162 I N 8.423 128.701 120.570 -0.486 0.000 2.291 162 I HA 0.166 4.340 4.170 0.005 0.000 0.290 162 I C -0.268 175.324 176.117 -0.875 0.000 1.050 162 I CA -0.683 60.267 61.300 -0.583 0.000 1.245 162 I CB 0.237 38.065 38.000 -0.287 0.000 1.405 162 I HN 0.659 nan 8.210 nan 0.000 0.478 163 Y N 6.068 125.624 120.300 -1.240 0.000 2.220 163 Y HA 0.548 5.102 4.550 0.006 0.000 0.347 163 Y C 1.105 176.579 175.900 -0.710 0.000 1.311 163 Y CA 0.306 57.785 58.100 -1.035 0.000 1.593 163 Y CB 1.105 38.970 38.460 -0.990 0.000 1.419 163 Y HN 0.617 nan 8.280 nan 0.000 0.614 164 G N 2.066 110.031 108.800 -1.392 0.000 2.325 164 G HA2 -0.073 3.890 3.960 0.005 0.000 0.214 164 G HA3 -0.073 3.890 3.960 0.005 0.000 0.214 164 G C -3.018 171.344 174.900 -0.897 0.000 1.087 164 G CA -0.673 43.669 45.100 -1.265 0.000 0.811 164 G HN 0.555 nan 8.290 nan 0.000 0.486 165 P HA 0.128 nan 4.420 nan 0.000 0.263 165 P C 0.742 177.922 177.300 -0.200 0.000 1.175 165 P CA 0.430 63.290 63.100 -0.400 0.000 0.761 165 P CB 0.667 32.264 31.700 -0.172 0.000 0.794 166 K N 1.590 121.821 120.400 -0.281 0.000 2.459 166 K HA -0.058 4.266 4.320 0.005 0.000 0.193 166 K C 0.867 177.393 176.600 -0.124 0.000 1.030 166 K CA 0.804 56.954 56.287 -0.228 0.000 1.026 166 K CB -0.033 32.276 32.500 -0.319 0.000 0.809 166 K HN 0.574 nan 8.250 nan 0.000 0.504 167 D N -0.211 120.154 120.400 -0.058 0.000 2.349 167 D HA -0.071 4.572 4.640 0.005 0.000 0.214 167 D C -0.305 176.007 176.300 0.019 0.000 1.063 167 D CA -0.004 53.990 54.000 -0.011 0.000 0.847 167 D CB 0.019 40.840 40.800 0.036 0.000 0.933 167 D HN -0.067 nan 8.370 nan 0.000 0.513 168 D N 1.260 121.679 120.400 0.032 0.000 2.443 168 D HA 0.178 4.821 4.640 0.005 0.000 0.221 168 D C -1.779 174.370 176.300 -0.253 0.000 1.097 168 D CA -2.160 51.899 54.000 0.099 0.000 0.865 168 D CB 1.897 42.950 40.800 0.422 0.000 1.034 168 D HN -0.137 nan 8.370 nan 0.000 0.511 169 P HA -0.016 nan 4.420 nan 0.000 0.249 169 P C 0.276 177.219 177.300 -0.595 0.000 1.229 169 P CA 0.286 63.057 63.100 -0.547 0.000 0.788 169 P CB -0.019 31.338 31.700 -0.571 0.000 1.072 170 Y N -0.130 120.021 120.300 -0.249 0.000 2.471 170 Y HA 0.032 4.585 4.550 0.006 0.000 0.286 170 Y C 1.753 177.816 175.900 0.273 0.000 1.188 170 Y CA 0.463 58.454 58.100 -0.182 0.000 1.286 170 Y CB -0.885 37.092 38.460 -0.806 0.000 1.072 170 Y HN 0.279 nan 8.280 nan 0.000 0.517 171 H N -4.601 114.713 119.070 0.406 0.000 2.784 171 H HA 0.528 5.087 4.556 0.005 0.000 0.273 171 H C 0.078 175.525 175.328 0.197 0.000 1.112 171 H CA -0.396 55.834 56.048 0.304 0.000 1.162 171 H CB 0.193 29.933 29.762 -0.036 0.000 1.586 171 H HN -0.118 nan 8.280 nan 0.000 0.548 172 S N 0.048 115.811 115.700 0.105 0.000 2.634 172 S HA 0.725 5.198 4.470 0.005 0.000 0.296 172 S C -0.334 174.439 174.600 0.290 0.000 1.104 172 S CA -0.523 57.757 58.200 0.134 0.000 0.920 172 S CB 1.600 64.736 63.200 -0.107 0.000 1.111 172 S HN 0.605 nan 8.310 nan 0.000 0.493 173 A N 2.766 125.788 122.820 0.336 0.000 2.545 173 A HA 0.393 4.716 4.320 0.005 0.000 0.253 173 A C -1.568 176.058 177.584 0.071 0.000 1.074 173 A CA -0.464 51.763 52.037 0.315 0.000 0.760 173 A CB -0.394 18.749 19.000 0.239 0.000 1.005 173 A HN 0.609 nan 8.150 nan 0.000 0.506 174 P HA 0.104 nan 4.420 nan 0.000 0.281 174 P C 0.060 177.206 177.300 -0.257 0.000 1.291 174 P CA 0.048 63.075 63.100 -0.122 0.000 0.906 174 P CB 0.391 32.014 31.700 -0.130 0.000 1.388 175 N N 0.489 119.088 118.700 -0.168 0.000 2.521 175 N HA -0.055 4.689 4.740 0.005 0.000 0.188 175 N C 1.507 177.035 175.510 0.029 0.000 1.146 175 N CA 0.288 53.242 53.050 -0.160 0.000 0.893 175 N CB -0.854 37.402 38.487 -0.384 0.000 0.975 175 N HN 0.488 nan 8.380 nan 0.000 0.451 176 W N 1.250 122.599 121.300 0.081 0.000 2.363 176 W HA -0.072 4.592 4.660 0.007 0.000 0.296 176 W C 1.069 177.732 176.519 0.240 0.000 1.212 176 W CA 0.205 57.688 57.345 0.229 0.000 1.260 176 W CB -0.808 28.787 29.460 0.224 0.000 1.131 176 W HN 0.019 nan 8.180 nan 0.000 0.530 177 R N 0.782 120.948 120.500 -0.556 0.000 2.159 177 R HA -0.096 4.247 4.340 0.005 0.000 0.237 177 R C 0.985 177.227 176.300 -0.097 0.000 1.131 177 R CA 0.960 56.748 56.100 -0.520 0.000 0.982 177 R CB -0.617 29.196 30.300 -0.812 0.000 0.868 177 R HN 0.146 nan 8.270 nan 0.000 0.453 178 L N 1.534 122.753 121.223 -0.007 0.000 2.343 178 L HA 0.350 4.693 4.340 0.005 0.000 0.275 178 L C -2.367 174.575 176.870 0.120 0.000 1.056 178 L CA -2.415 52.466 54.840 0.069 0.000 0.804 178 L CB 1.107 43.233 42.059 0.111 0.000 1.203 178 L HN -0.181 nan 8.230 nan 0.000 0.440 179 P HA 0.097 nan 4.420 nan 0.000 0.276 179 P C -1.298 175.860 177.300 -0.237 0.000 1.244 179 P CA -0.166 62.935 63.100 0.003 0.000 0.801 179 P CB 0.307 32.017 31.700 0.017 0.000 1.006 180 Y N 0.987 121.106 120.300 -0.302 0.000 2.717 180 Y HA 0.050 4.603 4.550 0.005 0.000 0.330 180 Y C -1.203 174.451 175.900 -0.410 0.000 1.217 180 Y CA -0.614 57.167 58.100 -0.532 0.000 1.506 180 Y CB -1.064 37.247 38.460 -0.247 0.000 1.268 180 Y HN 0.332 nan 8.280 nan 0.000 0.561 181 P HA -0.114 nan 4.420 nan 0.000 0.270 181 P C 0.745 178.020 177.300 -0.042 0.000 1.223 181 P CA -0.055 62.960 63.100 -0.142 0.000 0.785 181 P CB 0.701 32.342 31.700 -0.098 0.000 0.923 182 D N 1.514 121.899 120.400 -0.025 0.000 2.127 182 D HA -0.241 4.402 4.640 0.005 0.000 0.190 182 D C 1.613 177.906 176.300 -0.011 0.000 1.000 182 D CA 1.830 55.820 54.000 -0.016 0.000 0.839 182 D CB 0.145 40.938 40.800 -0.012 0.000 0.955 182 D HN 0.279 nan 8.370 nan 0.000 0.446 183 K N 1.012 121.413 120.400 0.001 0.000 2.057 183 K HA -0.154 4.169 4.320 0.005 0.000 0.206 183 K C 1.992 178.597 176.600 0.007 0.000 1.050 183 K CA 1.541 57.828 56.287 0.001 0.000 0.935 183 K CB -0.237 32.269 32.500 0.009 0.000 0.715 183 K HN 0.020 nan 8.250 nan 0.000 0.439 184 E N 0.258 120.492 120.200 0.055 0.000 2.077 184 E HA -0.062 4.291 4.350 0.005 0.000 0.193 184 E C 1.938 178.575 176.600 0.062 0.000 0.989 184 E CA 1.450 57.925 56.400 0.124 0.000 0.800 184 E CB -0.351 29.515 29.700 0.277 0.000 0.746 184 E HN 0.466 nan 8.360 nan 0.000 0.452 185 A N 1.086 123.918 122.820 0.020 0.000 1.892 185 A HA -0.207 4.116 4.320 0.005 0.000 0.218 185 A C 2.388 179.887 177.584 -0.142 0.000 1.188 185 A CA 2.103 54.074 52.037 -0.110 0.000 0.631 185 A CB -0.992 17.968 19.000 -0.067 0.000 0.822 185 A HN 0.312 nan 8.150 nan 0.000 0.447 186 A N -1.178 121.589 122.820 -0.089 0.000 1.933 186 A HA -0.191 4.132 4.320 0.005 0.000 0.218 186 A C 2.133 179.659 177.584 -0.096 0.000 1.175 186 A CA 1.597 53.580 52.037 -0.090 0.000 0.628 186 A CB -0.516 18.447 19.000 -0.062 0.000 0.814 186 A HN 0.667 nan 8.150 nan 0.000 0.444 187 Q N -0.940 118.799 119.800 -0.102 0.000 2.050 187 Q HA -0.147 4.197 4.340 0.005 0.000 0.202 187 Q C 2.171 178.163 176.000 -0.014 0.000 0.980 187 Q CA 1.507 57.236 55.803 -0.123 0.000 0.840 187 Q CB -0.287 28.315 28.738 -0.226 0.000 0.898 187 Q HN 0.706 nan 8.270 nan 0.000 0.424 188 L N 0.678 121.838 121.223 -0.105 0.000 2.012 188 L HA -0.288 4.055 4.340 0.005 0.000 0.210 188 L C 2.565 179.217 176.870 -0.363 0.000 1.073 188 L CA 1.619 56.305 54.840 -0.258 0.000 0.748 188 L CB -0.209 41.574 42.059 -0.460 0.000 0.891 188 L HN 0.265 nan 8.230 nan 0.000 0.431 189 Q N -0.434 119.188 119.800 -0.295 0.000 2.133 189 Q HA -0.335 4.008 4.340 0.005 0.000 0.208 189 Q C 2.149 178.033 176.000 -0.194 0.000 0.991 189 Q CA 2.422 58.069 55.803 -0.260 0.000 0.867 189 Q CB -0.145 28.484 28.738 -0.181 0.000 0.911 189 Q HN 0.574 nan 8.270 nan 0.000 0.417 190 E N -0.262 119.878 120.200 -0.100 0.000 2.077 190 E HA -0.202 4.151 4.350 0.005 0.000 0.193 190 E C 1.979 178.546 176.600 -0.054 0.000 0.989 190 E CA 1.010 57.392 56.400 -0.031 0.000 0.800 190 E CB -0.069 29.682 29.700 0.084 0.000 0.746 190 E HN 0.395 nan 8.360 nan 0.000 0.452 191 L N 0.226 121.420 121.223 -0.049 0.000 1.989 191 L HA -0.214 4.130 4.340 0.005 0.000 0.211 191 L C 2.596 179.351 176.870 -0.191 0.000 1.071 191 L CA 0.967 55.769 54.840 -0.064 0.000 0.749 191 L CB -0.643 41.457 42.059 0.069 0.000 0.890 191 L HN 0.107 nan 8.230 nan 0.000 0.431 192 V N 0.255 119.887 119.914 -0.469 0.000 2.287 192 V HA -0.331 3.792 4.120 0.005 0.000 0.248 192 V C 2.786 178.756 176.094 -0.205 0.000 1.053 192 V CA 1.960 63.985 62.300 -0.458 0.000 1.027 192 V CB -0.870 30.605 31.823 -0.579 0.000 0.646 192 V HN 0.506 nan 8.190 nan 0.000 0.447 193 A N -0.561 122.153 122.820 -0.177 0.000 1.877 193 A HA -0.159 4.164 4.320 0.005 0.000 0.216 193 A C 2.382 179.895 177.584 -0.119 0.000 1.186 193 A CA 2.071 54.033 52.037 -0.125 0.000 0.620 193 A CB -0.675 18.265 19.000 -0.101 0.000 0.822 193 A HN 0.334 nan 8.150 nan 0.000 0.443 194 V N -0.179 119.673 119.914 -0.104 0.000 2.358 194 V HA -0.219 3.905 4.120 0.005 0.000 0.246 194 V C 3.048 179.082 176.094 -0.099 0.000 1.047 194 V CA 1.794 64.033 62.300 -0.102 0.000 1.035 194 V CB -1.158 30.612 31.823 -0.089 0.000 0.658 194 V HN 0.626 nan 8.190 nan 0.000 0.452 195 A N 0.546 123.341 122.820 -0.041 0.000 1.865 195 A HA -0.275 4.048 4.320 0.005 0.000 0.217 195 A C 2.065 179.622 177.584 -0.046 0.000 1.191 195 A CA 2.240 54.296 52.037 0.031 0.000 0.623 195 A CB -0.811 18.310 19.000 0.203 0.000 0.826 195 A HN 0.583 nan 8.150 nan 0.000 0.444 196 N N 0.017 118.668 118.700 -0.082 0.000 2.037 196 N HA -0.204 4.539 4.740 0.005 0.000 0.196 196 N C 1.612 176.868 175.510 -0.423 0.000 1.034 196 N CA 1.870 54.840 53.050 -0.133 0.000 0.861 196 N CB -0.603 37.835 38.487 -0.083 0.000 1.039 196 N HN 0.694 nan 8.380 nan 0.000 0.427 197 E N -0.066 119.804 120.200 -0.550 0.000 2.209 197 E HA -0.032 4.322 4.350 0.005 0.000 0.196 197 E C 0.584 176.761 176.600 -0.706 0.000 0.993 197 E CA 0.631 56.499 56.400 -0.886 0.000 0.819 197 E CB 0.040 29.503 29.700 -0.394 0.000 0.745 197 E HN 0.367 nan 8.360 nan 0.000 0.477 198 N N 0.237 118.679 118.700 -0.430 0.000 2.203 198 N HA -0.019 4.724 4.740 0.005 0.000 0.207 198 N C -0.662 174.638 175.510 -0.351 0.000 1.130 198 N CA 0.217 53.092 53.050 -0.292 0.000 0.861 198 N CB 0.963 39.431 38.487 -0.031 0.000 1.005 198 N HN 0.003 nan 8.380 nan 0.000 0.507 199 E N -0.047 119.907 120.200 -0.410 0.000 2.553 199 E HA -0.129 4.224 4.350 0.005 0.000 0.264 199 E C -0.777 175.851 176.600 0.045 0.000 1.068 199 E CA 0.351 56.614 56.400 -0.227 0.000 0.774 199 E CB -1.855 27.595 29.700 -0.416 0.000 1.349 199 E HN 0.064 nan 8.360 nan 0.000 0.404 200 V N 0.973 120.942 119.914 0.091 0.000 2.435 200 V HA 0.226 4.349 4.120 0.005 0.000 0.290 200 V C 0.493 176.714 176.094 0.212 0.000 1.030 200 V CA -0.758 61.673 62.300 0.218 0.000 0.881 200 V CB 1.854 33.856 31.823 0.298 0.000 0.983 200 V HN -0.044 nan 8.190 nan 0.000 0.445 201 D N 3.728 124.266 120.400 0.229 0.000 2.342 201 D HA 0.128 4.772 4.640 0.005 0.000 0.260 201 D C -0.232 176.211 176.300 0.239 0.000 1.278 201 D CA 0.109 54.229 54.000 0.200 0.000 0.910 201 D CB 0.481 41.376 40.800 0.159 0.000 1.079 201 D HN 0.444 nan 8.370 nan 0.000 0.496 202 F N 3.422 123.439 119.950 0.111 0.000 2.519 202 F HA 0.080 4.612 4.527 0.007 0.000 0.375 202 F C -0.214 175.568 175.800 -0.031 0.000 1.084 202 F CA -0.298 57.771 58.000 0.116 0.000 1.147 202 F CB 0.369 39.413 39.000 0.073 0.000 1.088 202 F HN 0.005 nan 8.300 nan 0.000 0.555 203 V N 7.679 127.358 119.914 -0.392 0.000 2.333 203 V HA 0.027 4.150 4.120 0.005 0.000 0.274 203 V C -0.595 175.215 176.094 -0.473 0.000 1.028 203 V CA -0.793 61.301 62.300 -0.343 0.000 0.851 203 V CB 0.514 32.189 31.823 -0.246 0.000 1.000 203 V HN 0.778 nan 8.190 nan 0.000 0.456 204 W N 5.443 126.413 121.300 -0.550 0.000 2.335 204 W HA 0.632 5.297 4.660 0.008 0.000 0.306 204 W C 0.248 176.648 176.519 -0.199 0.000 1.216 204 W CA -0.405 56.721 57.345 -0.366 0.000 1.237 204 W CB 0.882 30.168 29.460 -0.290 0.000 1.243 204 W HN 0.637 nan 8.180 nan 0.000 0.493 205 A N 7.750 130.176 122.820 -0.656 0.000 2.292 205 A HA 0.609 4.932 4.320 0.005 0.000 0.319 205 A C -1.239 175.777 177.584 -0.947 0.000 1.206 205 A CA -0.791 50.925 52.037 -0.535 0.000 0.835 205 A CB 0.778 19.584 19.000 -0.323 0.000 1.164 205 A HN 0.735 nan 8.150 nan 0.000 0.505 206 I N 2.331 122.555 120.570 -0.576 0.000 2.392 206 I HA 0.387 4.561 4.170 0.005 0.000 0.295 206 I C -0.526 175.274 176.117 -0.530 0.000 0.985 206 I CA -0.434 60.587 61.300 -0.464 0.000 1.221 206 I CB 0.795 38.818 38.000 0.039 0.000 1.366 206 I HN 0.697 nan 8.210 nan 0.000 0.467 207 H N 8.136 127.068 119.070 -0.229 0.000 2.418 207 H HA 0.273 4.831 4.556 0.004 0.000 0.238 207 H C -2.134 173.039 175.328 -0.257 0.000 1.403 207 H CA -1.455 54.467 56.048 -0.210 0.000 1.419 207 H CB 0.651 30.294 29.762 -0.198 0.000 1.463 207 H HN 0.522 nan 8.280 nan 0.000 0.515 208 P HA 0.031 nan 4.420 nan 0.000 0.245 208 P C 1.793 179.008 177.300 -0.142 0.000 1.199 208 P CA 0.462 63.182 63.100 -0.634 0.000 0.807 208 P CB 0.323 31.364 31.700 -1.100 0.000 1.002 209 G N 1.063 109.825 108.800 -0.063 0.000 2.550 209 G HA2 -0.323 3.640 3.960 0.005 0.000 0.222 209 G HA3 -0.323 3.640 3.960 0.005 0.000 0.222 209 G C 1.698 176.634 174.900 0.060 0.000 1.113 209 G CA 0.929 46.068 45.100 0.065 0.000 0.748 209 G HN 0.252 nan 8.290 nan 0.000 0.585 210 Q N 0.343 120.186 119.800 0.072 0.000 2.167 210 Q HA -0.027 4.316 4.340 0.005 0.000 0.202 210 Q C 0.931 176.968 176.000 0.061 0.000 0.970 210 Q CA 1.675 57.517 55.803 0.066 0.000 0.855 210 Q CB 0.161 28.942 28.738 0.070 0.000 0.911 210 Q HN 0.704 nan 8.270 nan 0.000 0.438 211 D N -1.937 118.528 120.400 0.109 0.000 2.785 211 D HA 0.094 4.737 4.640 0.005 0.000 0.324 211 D C -0.462 175.917 176.300 0.132 0.000 1.523 211 D CA -0.262 53.798 54.000 0.100 0.000 0.789 211 D CB -0.780 40.086 40.800 0.109 0.000 1.171 211 D HN 0.238 nan 8.370 nan 0.000 0.447 212 I N 0.167 120.767 120.570 0.051 0.000 2.428 212 I HA 0.410 4.584 4.170 0.005 0.000 0.296 212 I C -0.647 175.311 176.117 -0.264 0.000 0.985 212 I CA -0.574 60.722 61.300 -0.006 0.000 1.260 212 I CB 1.147 39.117 38.000 -0.051 0.000 1.389 212 I HN -0.205 nan 8.210 nan 0.000 0.484 213 K N 5.725 126.005 120.400 -0.201 0.000 2.259 213 K HA 0.313 4.636 4.320 0.005 0.000 0.249 213 K C -1.584 174.910 176.600 -0.176 0.000 0.942 213 K CA -0.501 55.624 56.287 -0.270 0.000 0.816 213 K CB 1.425 33.873 32.500 -0.087 0.000 1.155 213 K HN 0.548 nan 8.250 nan 0.000 0.428 214 W N 4.113 125.433 121.300 0.033 0.000 1.828 214 W HA 0.077 4.739 4.660 0.003 0.000 0.470 214 W C 0.098 176.613 176.519 -0.007 0.000 0.786 214 W CA -0.614 56.734 57.345 0.005 0.000 1.816 214 W CB -0.294 29.160 29.460 -0.011 0.000 1.798 214 W HN 0.535 nan 8.180 nan 0.000 0.252 215 N N -0.369 118.453 118.700 0.204 0.000 2.416 215 N HA 0.171 4.914 4.740 0.005 0.000 0.276 215 N C 0.621 176.171 175.510 0.066 0.000 1.261 215 N CA -1.182 51.932 53.050 0.106 0.000 0.790 215 N CB 1.101 39.630 38.487 0.071 0.000 1.554 215 N HN -0.007 nan 8.380 nan 0.000 0.481 216 K N 0.081 120.495 120.400 0.022 0.000 2.173 216 K HA -0.260 4.064 4.320 0.005 0.000 0.207 216 K C 0.984 177.593 176.600 0.015 0.000 1.046 216 K CA 1.761 58.042 56.287 -0.010 0.000 0.929 216 K CB 0.059 32.555 32.500 -0.007 0.000 0.720 216 K HN 0.746 nan 8.250 nan 0.000 0.453 217 E N 0.183 120.404 120.200 0.035 0.000 2.016 217 E HA -0.170 4.183 4.350 0.005 0.000 0.190 217 E C 1.635 178.279 176.600 0.073 0.000 0.985 217 E CA 1.361 57.786 56.400 0.041 0.000 0.802 217 E CB 0.036 29.753 29.700 0.028 0.000 0.762 217 E HN 0.269 nan 8.360 nan 0.000 0.448 218 D N 0.118 120.582 120.400 0.107 0.000 2.144 218 D HA -0.146 4.497 4.640 0.005 0.000 0.199 218 D C 1.966 178.402 176.300 0.226 0.000 0.984 218 D CA 0.469 54.597 54.000 0.214 0.000 0.834 218 D CB -0.151 40.789 40.800 0.233 0.000 0.955 218 D HN 0.041 nan 8.370 nan 0.000 0.465 219 R N 0.766 121.342 120.500 0.127 0.000 2.094 219 R HA -0.175 4.169 4.340 0.005 0.000 0.239 219 R C 0.776 177.106 176.300 0.050 0.000 1.137 219 R CA 1.979 58.107 56.100 0.046 0.000 0.943 219 R CB -0.297 29.948 30.300 -0.091 0.000 0.850 219 R HN 0.348 nan 8.270 nan 0.000 0.433 220 D N -0.941 119.499 120.400 0.066 0.000 2.363 220 D HA -0.014 4.629 4.640 0.005 0.000 0.214 220 D C 1.456 177.815 176.300 0.098 0.000 1.093 220 D CA -0.184 53.872 54.000 0.092 0.000 0.837 220 D CB 0.138 41.005 40.800 0.112 0.000 0.948 220 D HN 0.046 nan 8.370 nan 0.000 0.507 221 L N 0.403 121.707 121.223 0.135 0.000 2.109 221 L HA 0.108 4.451 4.340 0.005 0.000 0.207 221 L C 2.008 179.051 176.870 0.289 0.000 1.086 221 L CA 1.109 56.047 54.840 0.163 0.000 0.760 221 L CB -0.821 41.298 42.059 0.100 0.000 0.910 221 L HN 0.266 nan 8.230 nan 0.000 0.437 222 L N -1.597 119.819 121.223 0.322 0.000 1.994 222 L HA -0.224 4.119 4.340 0.005 0.000 0.208 222 L C 2.413 179.180 176.870 -0.171 0.000 1.071 222 L CA 1.088 55.994 54.840 0.110 0.000 0.745 222 L CB -0.253 41.719 42.059 -0.144 0.000 0.892 222 L HN 0.153 nan 8.230 nan 0.000 0.431 223 L N -0.184 120.948 121.223 -0.152 0.000 1.990 223 L HA -0.267 4.076 4.340 0.005 0.000 0.213 223 L C 2.807 179.614 176.870 -0.104 0.000 1.072 223 L CA 2.241 56.968 54.840 -0.188 0.000 0.755 223 L CB -1.537 40.518 42.059 -0.006 0.000 0.889 223 L HN 0.441 nan 8.230 nan 0.000 0.432 224 A N -0.913 121.915 122.820 0.013 0.000 1.933 224 A HA -0.223 4.101 4.320 0.005 0.000 0.218 224 A C 2.321 179.957 177.584 0.087 0.000 1.175 224 A CA 1.566 53.633 52.037 0.050 0.000 0.628 224 A CB -0.382 18.658 19.000 0.067 0.000 0.814 224 A HN 0.216 nan 8.150 nan 0.000 0.444 225 K N -0.689 119.804 120.400 0.155 0.000 2.026 225 K HA -0.076 4.247 4.320 0.005 0.000 0.208 225 K C 1.594 178.356 176.600 0.270 0.000 1.048 225 K CA 1.174 57.614 56.287 0.255 0.000 0.929 225 K CB -0.702 32.074 32.500 0.459 0.000 0.713 225 K HN 0.395 nan 8.250 nan 0.000 0.439 226 F N 1.608 121.480 119.950 -0.131 0.000 2.126 226 F HA -0.151 4.378 4.527 0.004 0.000 0.299 226 F C 2.462 178.060 175.800 -0.336 0.000 1.096 226 F CA 1.396 59.137 58.000 -0.432 0.000 1.255 226 F CB -0.902 37.380 39.000 -1.196 0.000 0.997 226 F HN 0.202 nan 8.300 nan 0.000 0.479 227 E N 0.733 120.890 120.200 -0.073 0.000 2.051 227 E HA -0.182 4.171 4.350 0.005 0.000 0.192 227 E C 2.114 178.850 176.600 0.225 0.000 0.991 227 E CA 1.582 58.071 56.400 0.149 0.000 0.799 227 E CB -0.163 29.594 29.700 0.096 0.000 0.748 227 E HN 0.109 nan 8.360 nan 0.000 0.449 228 K N -0.221 120.263 120.400 0.140 0.000 2.074 228 K HA -0.160 4.163 4.320 0.005 0.000 0.209 228 K C 2.034 178.678 176.600 0.073 0.000 1.048 228 K CA 1.522 57.871 56.287 0.103 0.000 0.926 228 K CB -0.343 32.203 32.500 0.077 0.000 0.713 228 K HN 0.297 nan 8.250 nan 0.000 0.444 229 M N -0.183 119.449 119.600 0.053 0.000 2.159 229 M HA -0.153 4.331 4.480 0.005 0.000 0.263 229 M C 2.175 178.552 176.300 0.129 0.000 1.063 229 M CA 1.338 56.605 55.300 -0.055 0.000 1.110 229 M CB -1.238 31.247 32.600 -0.192 0.000 1.374 229 M HN 0.118 nan 8.290 nan 0.000 0.411 230 Y N 1.835 122.302 120.300 0.278 0.000 2.128 230 Y HA -0.299 4.254 4.550 0.005 0.000 0.284 230 Y C 2.432 178.403 175.900 0.118 0.000 1.154 230 Y CA 2.073 60.349 58.100 0.294 0.000 1.149 230 Y CB -0.255 38.461 38.460 0.426 0.000 0.976 230 Y HN 0.368 nan 8.280 nan 0.000 0.505 231 Q N -0.293 119.663 119.800 0.259 0.000 2.234 231 Q HA -0.180 4.164 4.340 0.005 0.000 0.206 231 Q C 1.997 177.982 176.000 -0.026 0.000 0.980 231 Q CA 1.447 57.323 55.803 0.122 0.000 0.869 231 Q CB -0.209 28.598 28.738 0.115 0.000 0.912 231 Q HN 0.534 nan 8.270 nan 0.000 0.436 232 L N -0.875 120.301 121.223 -0.079 0.000 2.599 232 L HA 0.085 4.429 4.340 0.005 0.000 0.230 232 L C 1.132 177.867 176.870 -0.226 0.000 1.141 232 L CA 0.569 55.308 54.840 -0.168 0.000 0.877 232 L CB 0.080 41.996 42.059 -0.238 0.000 1.009 232 L HN 0.475 nan 8.230 nan 0.000 0.447 233 G N -0.547 108.111 108.800 -0.236 0.000 2.184 233 G HA2 -0.221 3.743 3.960 0.005 0.000 0.206 233 G HA3 -0.221 3.743 3.960 0.005 0.000 0.206 233 G C 0.217 174.953 174.900 -0.272 0.000 0.995 233 G CA -0.183 44.754 45.100 -0.272 0.000 0.651 233 G HN 0.030 nan 8.290 nan 0.000 0.511 234 V N 1.873 121.642 119.914 -0.242 0.000 2.572 234 V HA 0.388 4.511 4.120 0.005 0.000 0.291 234 V C 1.401 177.447 176.094 -0.081 0.000 1.039 234 V CA 0.190 62.379 62.300 -0.185 0.000 1.055 234 V CB 1.346 32.998 31.823 -0.286 0.000 0.969 234 V HN 0.304 nan 8.190 nan 0.000 0.482 235 R N 1.909 122.385 120.500 -0.039 0.000 2.476 235 R HA 0.332 4.676 4.340 0.005 0.000 0.276 235 R C 0.039 176.436 176.300 0.162 0.000 0.941 235 R CA 0.037 56.194 56.100 0.096 0.000 1.088 235 R CB 0.989 31.312 30.300 0.039 0.000 1.216 235 R HN 0.634 nan 8.270 nan 0.000 0.533 236 S N 0.007 115.689 115.700 -0.030 0.000 2.570 236 S HA 0.721 5.194 4.470 0.005 0.000 0.286 236 S C -1.200 173.203 174.600 -0.328 0.000 1.099 236 S CA -0.421 57.778 58.200 -0.001 0.000 0.913 236 S CB 1.886 65.077 63.200 -0.015 0.000 1.085 236 S HN 0.016 nan 8.310 nan 0.000 0.480 237 F N 0.715 120.666 119.950 0.001 0.000 2.601 237 F HA 0.753 5.282 4.527 0.005 0.000 0.309 237 F C 0.014 175.781 175.800 -0.054 0.000 1.089 237 F CA -0.619 57.343 58.000 -0.062 0.000 0.940 237 F CB 1.902 40.766 39.000 -0.226 0.000 1.273 237 F HN 0.707 nan 8.300 nan 0.000 0.450 238 A N 1.597 124.475 122.820 0.098 0.000 2.454 238 A HA 0.922 5.245 4.320 0.005 0.000 0.302 238 A C -1.887 175.721 177.584 0.041 0.000 1.079 238 A CA -0.784 51.246 52.037 -0.012 0.000 0.731 238 A CB 1.772 20.693 19.000 -0.131 0.000 1.299 238 A HN 0.515 nan 8.150 nan 0.000 0.413 239 V N 1.485 121.336 119.914 -0.106 0.000 2.531 239 V HA 0.504 4.627 4.120 0.005 0.000 0.301 239 V C -1.339 174.462 176.094 -0.489 0.000 1.034 239 V CA -0.292 61.879 62.300 -0.216 0.000 0.865 239 V CB 1.284 32.989 31.823 -0.197 0.000 0.995 239 V HN 0.718 nan 8.190 nan 0.000 0.424 240 F N 4.244 123.807 119.950 -0.645 0.000 2.420 240 F HA 0.595 5.123 4.527 0.003 0.000 0.342 240 F C 0.333 175.809 175.800 -0.540 0.000 1.113 240 F CA -0.568 57.142 58.000 -0.484 0.000 1.059 240 F CB 1.527 40.304 39.000 -0.372 0.000 1.128 240 F HN 0.405 nan 8.300 nan 0.000 0.475 241 F N 0.653 120.692 119.950 0.150 0.000 2.729 241 F HA 0.063 4.592 4.527 0.003 0.000 0.315 241 F C 1.802 177.712 175.800 0.182 0.000 1.102 241 F CA -0.529 57.569 58.000 0.164 0.000 1.204 241 F CB -0.211 38.900 39.000 0.185 0.000 1.052 241 F HN 0.406 nan 8.300 nan 0.000 0.551 242 D N 0.240 120.849 120.400 0.348 0.000 2.182 242 D HA -0.211 4.433 4.640 0.005 0.000 0.201 242 D C 0.952 177.416 176.300 0.273 0.000 0.986 242 D CA 1.664 55.880 54.000 0.360 0.000 0.847 242 D CB -0.439 40.536 40.800 0.293 0.000 0.942 242 D HN 0.393 nan 8.370 nan 0.000 0.467 243 D N 0.044 120.576 120.400 0.220 0.000 2.388 243 D HA 0.093 4.737 4.640 0.005 0.000 0.221 243 D C 0.726 177.103 176.300 0.128 0.000 1.133 243 D CA -0.653 53.436 54.000 0.147 0.000 0.831 243 D CB -0.358 40.511 40.800 0.116 0.000 0.962 243 D HN 0.286 nan 8.370 nan 0.000 0.502 244 I N 1.257 121.930 120.570 0.173 0.000 2.662 244 I HA 0.173 4.346 4.170 0.005 0.000 0.291 244 I C -0.037 176.130 176.117 0.083 0.000 1.046 244 I CA -0.184 61.209 61.300 0.155 0.000 1.361 244 I CB 1.053 39.224 38.000 0.284 0.000 1.429 244 I HN 0.068 nan 8.210 nan 0.000 0.558 245 S N 4.610 120.335 115.700 0.042 0.000 2.542 245 S HA 0.841 5.314 4.470 0.005 0.000 0.293 245 S C 0.088 174.691 174.600 0.005 0.000 1.089 245 S CA -0.051 58.157 58.200 0.014 0.000 0.961 245 S CB 1.681 64.881 63.200 -0.001 0.000 1.062 245 S HN 1.352 nan 8.310 nan 0.000 0.483 246 G N 3.144 111.950 108.800 0.011 0.000 2.565 246 G HA2 -0.380 3.583 3.960 0.005 0.000 0.295 246 G HA3 -0.380 3.583 3.960 0.005 0.000 0.295 246 G C 0.855 175.789 174.900 0.057 0.000 1.165 246 G CA 0.527 45.638 45.100 0.017 0.000 0.977 246 G HN 1.196 nan 8.290 nan 0.000 0.546 247 E N 2.164 122.401 120.200 0.062 0.000 2.268 247 E HA 0.022 4.375 4.350 0.005 0.000 0.195 247 E C 2.361 179.169 176.600 0.347 0.000 0.995 247 E CA 1.793 58.294 56.400 0.168 0.000 0.836 247 E CB -0.908 28.892 29.700 0.167 0.000 0.763 247 E HN 1.138 nan 8.360 nan 0.000 0.491 248 G N 1.938 110.824 108.800 0.144 0.000 2.559 248 G HA2 -0.214 3.749 3.960 0.005 0.000 0.216 248 G HA3 -0.214 3.749 3.960 0.005 0.000 0.216 248 G C 1.555 176.644 174.900 0.315 0.000 1.126 248 G CA 1.163 46.390 45.100 0.213 0.000 0.778 248 G HN 0.471 nan 8.290 nan 0.000 0.543 249 T N -2.008 112.671 114.554 0.209 0.000 3.169 249 T HA 0.131 4.484 4.350 0.005 0.000 0.250 249 T C 0.802 175.631 174.700 0.214 0.000 1.111 249 T CA -0.518 61.681 62.100 0.164 0.000 1.010 249 T CB -0.051 68.861 68.868 0.074 0.000 0.984 249 T HN 0.131 nan 8.240 nan 0.000 0.537 250 N N 3.100 121.921 118.700 0.202 0.000 2.405 250 N HA 0.115 4.858 4.740 0.005 0.000 0.260 250 N C -1.605 173.883 175.510 -0.037 0.000 1.152 250 N CA -1.602 51.502 53.050 0.090 0.000 0.948 250 N CB 1.766 40.280 38.487 0.045 0.000 1.111 250 N HN 0.122 nan 8.380 nan 0.000 0.485 251 P HA -0.116 nan 4.420 nan 0.000 0.221 251 P C 0.942 178.071 177.300 -0.284 0.000 1.150 251 P CA 1.052 63.991 63.100 -0.268 0.000 0.800 251 P CB 0.551 31.937 31.700 -0.523 0.000 0.787 252 Q N 0.044 119.703 119.800 -0.234 0.000 2.046 252 Q HA -0.129 4.215 4.340 0.005 0.000 0.200 252 Q C 2.178 177.973 176.000 -0.342 0.000 0.975 252 Q CA 1.225 56.885 55.803 -0.239 0.000 0.836 252 Q CB -0.268 28.360 28.738 -0.183 0.000 0.896 252 Q HN 0.238 nan 8.270 nan 0.000 0.428 253 K N 0.971 121.085 120.400 -0.476 0.000 2.057 253 K HA -0.156 4.167 4.320 0.005 0.000 0.207 253 K C 2.019 178.061 176.600 -0.930 0.000 1.049 253 K CA 1.255 57.016 56.287 -0.877 0.000 0.931 253 K CB -0.188 31.450 32.500 -1.438 0.000 0.714 253 K HN 0.332 nan 8.250 nan 0.000 0.440 254 Q N 0.093 119.479 119.800 -0.689 0.000 2.020 254 Q HA -0.088 4.256 4.340 0.005 0.000 0.202 254 Q C 2.216 178.038 176.000 -0.297 0.000 0.982 254 Q CA 1.552 57.002 55.803 -0.589 0.000 0.838 254 Q CB -0.283 28.049 28.738 -0.678 0.000 0.899 254 Q HN 0.333 nan 8.270 nan 0.000 0.423 255 A N 1.428 124.097 122.820 -0.251 0.000 1.903 255 A HA -0.310 4.013 4.320 0.005 0.000 0.219 255 A C 1.872 179.390 177.584 -0.109 0.000 1.191 255 A CA 2.019 53.969 52.037 -0.144 0.000 0.638 255 A CB -0.654 18.253 19.000 -0.154 0.000 0.823 255 A HN 0.396 nan 8.150 nan 0.000 0.451 256 E N -0.986 119.109 120.200 -0.176 0.000 2.077 256 E HA -0.183 4.171 4.350 0.005 0.000 0.193 256 E C 1.974 178.535 176.600 -0.066 0.000 0.989 256 E CA 1.190 57.512 56.400 -0.130 0.000 0.800 256 E CB -0.270 29.310 29.700 -0.200 0.000 0.746 256 E HN 0.527 nan 8.360 nan 0.000 0.452 257 L N 0.752 121.902 121.223 -0.123 0.000 2.017 257 L HA -0.183 4.160 4.340 0.005 0.000 0.208 257 L C 1.956 178.902 176.870 0.125 0.000 1.073 257 L CA 1.536 56.383 54.840 0.012 0.000 0.745 257 L CB -0.302 41.800 42.059 0.071 0.000 0.894 257 L HN 0.088 nan 8.230 nan 0.000 0.432 258 L N -0.023 121.269 121.223 0.115 0.000 2.056 258 L HA -0.118 4.225 4.340 0.005 0.000 0.207 258 L C 2.355 179.296 176.870 0.118 0.000 1.078 258 L CA 1.311 56.236 54.840 0.141 0.000 0.749 258 L CB -1.747 40.403 42.059 0.152 0.000 0.901 258 L HN 0.366 nan 8.230 nan 0.000 0.433 259 N N -1.232 117.519 118.700 0.085 0.000 2.166 259 N HA -0.252 4.492 4.740 0.005 0.000 0.186 259 N C 1.893 177.460 175.510 0.095 0.000 1.019 259 N CA 1.128 54.220 53.050 0.070 0.000 0.856 259 N CB -0.509 38.001 38.487 0.037 0.000 0.993 259 N HN 0.376 nan 8.380 nan 0.000 0.426 260 Y N 1.397 121.699 120.300 0.003 0.000 2.145 260 Y HA -0.078 4.475 4.550 0.005 0.000 0.286 260 Y C 2.155 178.072 175.900 0.029 0.000 1.145 260 Y CA 1.304 59.409 58.100 0.008 0.000 1.148 260 Y CB -0.311 38.146 38.460 -0.006 0.000 0.981 260 Y HN -0.053 nan 8.280 nan 0.000 0.507 261 I N 0.073 120.741 120.570 0.162 0.000 2.163 261 I HA -0.316 3.857 4.170 0.005 0.000 0.243 261 I C 2.255 178.450 176.117 0.130 0.000 1.085 261 I CA 1.821 63.184 61.300 0.106 0.000 1.347 261 I CB -0.506 37.557 38.000 0.104 0.000 1.044 261 I HN 0.241 nan 8.210 nan 0.000 0.408 262 D N 0.933 121.399 120.400 0.109 0.000 2.092 262 D HA -0.225 4.418 4.640 0.005 0.000 0.193 262 D C 2.085 178.395 176.300 0.015 0.000 0.994 262 D CA 1.715 55.764 54.000 0.082 0.000 0.828 262 D CB 0.009 40.849 40.800 0.067 0.000 0.963 262 D HN 0.324 nan 8.370 nan 0.000 0.450 263 E N -0.718 119.457 120.200 -0.041 0.000 2.072 263 E HA -0.119 4.234 4.350 0.005 0.000 0.191 263 E C 1.857 178.374 176.600 -0.138 0.000 0.985 263 E CA 0.939 57.285 56.400 -0.091 0.000 0.801 263 E CB 0.120 29.757 29.700 -0.104 0.000 0.750 263 E HN 0.016 nan 8.360 nan 0.000 0.452 264 K N -1.189 119.078 120.400 -0.222 0.000 2.400 264 K HA 0.098 4.422 4.320 0.005 0.000 0.194 264 K C 0.733 177.330 176.600 -0.004 0.000 1.033 264 K CA 0.400 56.562 56.287 -0.209 0.000 1.021 264 K CB 0.276 32.495 32.500 -0.469 0.000 0.808 264 K HN 0.090 nan 8.250 nan 0.000 0.505 265 F N -1.478 118.389 119.950 -0.138 0.000 1.964 265 F HA 0.303 4.833 4.527 0.005 0.000 0.248 265 F C 1.582 177.342 175.800 -0.066 0.000 1.051 265 F CA 0.449 58.386 58.000 -0.104 0.000 1.221 265 F CB -0.414 38.544 39.000 -0.071 0.000 1.497 265 F HN -0.163 nan 8.300 nan 0.000 0.653 266 A N 0.186 122.983 122.820 -0.037 0.000 1.933 266 A HA -0.132 4.191 4.320 0.005 0.000 0.218 266 A C 1.722 179.242 177.584 -0.107 0.000 1.175 266 A CA 1.802 53.784 52.037 -0.092 0.000 0.628 266 A CB -0.542 18.512 19.000 0.090 0.000 0.814 266 A HN 0.540 nan 8.150 nan 0.000 0.444 267 Q N -0.985 118.771 119.800 -0.074 0.000 2.356 267 Q HA 0.175 4.518 4.340 0.005 0.000 0.205 267 Q C 1.755 177.702 176.000 -0.089 0.000 0.901 267 Q CA 0.537 56.303 55.803 -0.062 0.000 0.938 267 Q CB 0.227 28.944 28.738 -0.035 0.000 1.081 267 Q HN 0.475 nan 8.270 nan 0.000 0.517 268 V N 0.195 120.029 119.914 -0.134 0.000 3.125 268 V HA 0.015 4.139 4.120 0.005 0.000 0.249 268 V C 0.720 176.705 176.094 -0.181 0.000 1.113 268 V CA 0.725 62.944 62.300 -0.135 0.000 1.106 268 V CB 0.193 31.945 31.823 -0.118 0.000 0.768 268 V HN 0.077 nan 8.190 nan 0.000 0.468 269 K N 1.316 121.545 120.400 -0.284 0.000 2.118 269 K HA 0.280 4.603 4.320 0.005 0.000 0.264 269 K C -1.460 175.068 176.600 -0.120 0.000 1.000 269 K CA -1.892 54.221 56.287 -0.290 0.000 0.929 269 K CB 0.742 32.922 32.500 -0.533 0.000 1.021 269 K HN 0.009 nan 8.250 nan 0.000 0.463 270 P HA -0.080 nan 4.420 nan 0.000 0.220 270 P C -0.141 177.179 177.300 0.034 0.000 1.152 270 P CA 1.155 64.259 63.100 0.006 0.000 0.812 270 P CB 0.283 32.002 31.700 0.031 0.000 0.792 271 D N -1.300 119.146 120.400 0.077 0.000 2.819 271 D HA 0.200 4.844 4.640 0.005 0.000 0.326 271 D C -0.234 176.133 176.300 0.111 0.000 1.408 271 D CA -0.760 53.293 54.000 0.088 0.000 0.811 271 D CB -0.814 40.035 40.800 0.082 0.000 1.148 271 D HN 0.012 nan 8.370 nan 0.000 0.457 272 I N 1.303 121.928 120.570 0.092 0.000 2.352 272 I HA 0.221 4.395 4.170 0.005 0.000 0.290 272 I C 1.067 177.257 176.117 0.122 0.000 1.036 272 I CA -0.068 61.306 61.300 0.124 0.000 1.336 272 I CB 0.827 38.865 38.000 0.063 0.000 1.407 272 I HN -0.028 nan 8.210 nan 0.000 0.497 273 N N 3.902 122.687 118.700 0.142 0.000 2.255 273 N HA 0.101 4.845 4.740 0.005 0.000 0.192 273 N C -0.303 175.284 175.510 0.128 0.000 1.049 273 N CA 0.172 53.309 53.050 0.144 0.000 0.886 273 N CB 0.032 38.608 38.487 0.149 0.000 1.064 273 N HN 0.575 nan 8.380 nan 0.000 0.457 274 Q N 0.596 120.435 119.800 0.064 0.000 2.245 274 Q HA 0.510 4.853 4.340 0.005 0.000 0.256 274 Q C -1.520 174.505 176.000 0.041 0.000 0.942 274 Q CA -0.574 55.195 55.803 -0.056 0.000 0.896 274 Q CB 2.562 31.142 28.738 -0.264 0.000 1.272 274 Q HN 0.137 nan 8.270 nan 0.000 0.442 275 L N 2.817 124.053 121.223 0.022 0.000 2.406 275 L HA 0.528 4.872 4.340 0.005 0.000 0.270 275 L C -1.670 175.185 176.870 -0.026 0.000 0.982 275 L CA -0.546 54.341 54.840 0.079 0.000 0.843 275 L CB 1.870 44.020 42.059 0.152 0.000 1.225 275 L HN 0.436 nan 8.230 nan 0.000 0.412 276 V N 5.249 125.108 119.914 -0.090 0.000 2.876 276 V HA 0.718 4.841 4.120 0.005 0.000 0.312 276 V C -0.265 175.709 176.094 -0.200 0.000 1.085 276 V CA -0.601 61.553 62.300 -0.243 0.000 0.945 276 V CB 1.993 33.498 31.823 -0.531 0.000 1.017 276 V HN 0.876 nan 8.190 nan 0.000 0.428 277 M N 2.758 122.241 119.600 -0.195 0.000 2.518 277 M HA 0.764 5.247 4.480 0.005 0.000 0.300 277 M C -1.010 175.152 176.300 -0.231 0.000 1.175 277 M CA -0.220 54.977 55.300 -0.172 0.000 0.890 277 M CB 1.629 34.266 32.600 0.061 0.000 1.710 277 M HN 0.521 nan 8.290 nan 0.000 0.453 278 C N 4.945 124.028 119.300 -0.362 0.000 2.255 278 C HA 0.835 5.298 4.460 0.005 0.000 0.326 278 C C -2.229 172.836 174.990 0.125 0.000 1.258 278 C CA -1.326 57.531 59.018 -0.269 0.000 1.676 278 C CB 0.757 28.076 27.740 -0.700 0.000 2.314 278 C HN 0.769 nan 8.230 nan 0.000 0.509 279 P HA 0.249 nan 4.420 nan 0.000 0.276 279 P C 0.452 178.003 177.300 0.418 0.000 1.261 279 P CA 0.088 63.466 63.100 0.464 0.000 0.800 279 P CB 0.744 32.781 31.700 0.563 0.000 1.066 280 T N -1.242 113.459 114.554 0.244 0.000 2.942 280 T HA -0.041 4.313 4.350 0.005 0.000 0.265 280 T C 0.518 175.159 174.700 -0.098 0.000 1.062 280 T CA 1.191 63.309 62.100 0.030 0.000 1.139 280 T CB -0.257 68.497 68.868 -0.190 0.000 0.883 280 T HN 0.473 nan 8.240 nan 0.000 0.468 281 E N 1.545 121.628 120.200 -0.195 0.000 1.993 281 E HA 0.184 4.537 4.350 0.005 0.000 0.271 281 E C -0.452 176.339 176.600 0.318 0.000 1.008 281 E CA -0.368 56.045 56.400 0.022 0.000 0.814 281 E CB 0.373 30.145 29.700 0.119 0.000 1.098 281 E HN 0.667 nan 8.360 nan 0.000 0.407 282 Y N 1.617 121.966 120.300 0.083 0.000 2.531 282 Y HA 0.290 4.844 4.550 0.008 0.000 0.249 282 Y C -0.339 175.016 175.900 -0.909 0.000 1.168 282 Y CA -1.079 56.948 58.100 -0.123 0.000 1.226 282 Y CB -0.180 38.194 38.460 -0.143 0.000 1.177 282 Y HN 0.235 nan 8.280 nan 0.000 0.527 283 N N -1.659 116.427 118.700 -1.023 0.000 2.494 283 N HA 0.197 4.940 4.740 0.005 0.000 0.270 283 N C 0.091 175.198 175.510 -0.673 0.000 1.285 283 N CA -1.144 51.075 53.050 -1.385 0.000 0.812 283 N CB 1.590 39.469 38.487 -1.014 0.000 1.557 283 N HN -0.046 nan 8.380 nan 0.000 0.487 284 K N 0.007 120.167 120.400 -0.400 0.000 2.074 284 K HA -0.207 4.117 4.320 0.005 0.000 0.209 284 K C 1.453 177.969 176.600 -0.141 0.000 1.048 284 K CA 2.162 58.351 56.287 -0.164 0.000 0.926 284 K CB -0.266 31.950 32.500 -0.473 0.000 0.713 284 K HN 0.675 nan 8.250 nan 0.000 0.444 285 S N -0.983 114.596 115.700 -0.200 0.000 2.515 285 S HA -0.086 4.387 4.470 0.005 0.000 0.231 285 S C 0.831 175.559 174.600 0.213 0.000 0.987 285 S CA 0.137 58.310 58.200 -0.044 0.000 0.936 285 S CB -0.141 63.010 63.200 -0.080 0.000 0.766 285 S HN 0.409 nan 8.310 nan 0.000 0.528 286 W N 2.235 123.418 121.300 -0.194 0.000 3.102 286 W HA 0.573 5.228 4.660 -0.009 0.000 0.401 286 W C 0.469 176.919 176.519 -0.115 0.000 1.070 286 W CA -1.626 55.596 57.345 -0.204 0.000 1.921 286 W CB -0.937 28.296 29.460 -0.378 0.000 1.118 286 W HN 0.228 nan 8.180 nan 0.000 0.647 287 S N 1.818 117.639 115.700 0.201 0.000 2.433 287 S HA 0.235 4.709 4.470 0.005 0.000 0.310 287 S C -0.117 174.606 174.600 0.205 0.000 1.097 287 S CA -0.497 57.856 58.200 0.255 0.000 1.103 287 S CB 0.342 63.823 63.200 0.469 0.000 0.992 287 S HN 0.060 nan 8.310 nan 0.000 0.469 288 N N 5.657 124.452 118.700 0.160 0.000 2.431 288 N HA 0.168 4.911 4.740 0.005 0.000 0.265 288 N C -1.363 174.241 175.510 0.157 0.000 1.184 288 N CA -1.575 51.549 53.050 0.124 0.000 0.943 288 N CB 1.359 39.897 38.487 0.085 0.000 1.080 288 N HN 0.459 nan 8.380 nan 0.000 0.477 289 P HA -0.064 nan 4.420 nan 0.000 0.218 289 P C 0.540 177.906 177.300 0.110 0.000 1.149 289 P CA 0.968 64.163 63.100 0.159 0.000 0.817 289 P CB 0.562 32.346 31.700 0.139 0.000 0.785 290 N N -0.182 118.568 118.700 0.084 0.000 2.376 290 N HA 0.005 4.748 4.740 0.005 0.000 0.177 290 N C 1.407 176.953 175.510 0.060 0.000 1.024 290 N CA 0.643 53.730 53.050 0.061 0.000 0.893 290 N CB -0.466 38.049 38.487 0.047 0.000 0.980 290 N HN 0.146 nan 8.380 nan 0.000 0.439 291 G N 0.526 109.372 108.800 0.077 0.000 2.611 291 G HA2 0.111 4.074 3.960 0.005 0.000 0.273 291 G HA3 0.111 4.074 3.960 0.005 0.000 0.273 291 G C 0.306 175.256 174.900 0.082 0.000 1.305 291 G CA -0.266 44.883 45.100 0.083 0.000 1.010 291 G HN 0.243 nan 8.290 nan 0.000 0.509 292 N N -1.604 117.147 118.700 0.086 0.000 2.387 292 N HA 0.017 4.760 4.740 0.005 0.000 0.259 292 N C 0.562 176.105 175.510 0.055 0.000 1.369 292 N CA -0.517 52.562 53.050 0.048 0.000 0.867 292 N CB -0.002 38.488 38.487 0.006 0.000 1.341 292 N HN 0.544 nan 8.380 nan 0.000 0.495 293 Y N 1.842 122.153 120.300 0.018 0.000 2.081 293 Y HA -0.163 4.391 4.550 0.007 0.000 0.280 293 Y C 1.589 177.495 175.900 0.010 0.000 1.163 293 Y CA 1.908 60.021 58.100 0.023 0.000 1.135 293 Y CB -0.023 38.473 38.460 0.061 0.000 0.970 293 Y HN 0.058 nan 8.280 nan 0.000 0.498 294 L N -1.006 120.254 121.223 0.061 0.000 2.127 294 L HA -0.123 4.220 4.340 0.005 0.000 0.203 294 L C 2.617 179.393 176.870 -0.156 0.000 1.080 294 L CA 1.449 56.262 54.840 -0.045 0.000 0.768 294 L CB -0.978 41.116 42.059 0.059 0.000 0.924 294 L HN 0.340 nan 8.230 nan 0.000 0.444 295 T N -3.952 110.520 114.554 -0.136 0.000 2.746 295 T HA -0.183 4.171 4.350 0.005 0.000 0.267 295 T C 1.842 176.455 174.700 -0.145 0.000 1.039 295 T CA 1.776 63.789 62.100 -0.144 0.000 1.142 295 T CB -0.823 67.970 68.868 -0.125 0.000 0.866 295 T HN 0.181 nan 8.240 nan 0.000 0.444 296 T N 2.320 116.780 114.554 -0.156 0.000 2.652 296 T HA 0.018 4.372 4.350 0.005 0.000 0.267 296 T C 1.872 176.445 174.700 -0.212 0.000 1.039 296 T CA 1.279 63.276 62.100 -0.171 0.000 1.153 296 T CB -0.622 68.139 68.868 -0.178 0.000 0.863 296 T HN 0.221 nan 8.240 nan 0.000 0.428 297 L N 0.510 121.547 121.223 -0.309 0.000 2.012 297 L HA -0.103 4.240 4.340 0.005 0.000 0.210 297 L C 2.842 179.607 176.870 -0.176 0.000 1.073 297 L CA 1.841 56.502 54.840 -0.298 0.000 0.748 297 L CB -0.989 40.820 42.059 -0.416 0.000 0.891 297 L HN 0.438 nan 8.230 nan 0.000 0.431 298 G N -1.161 107.545 108.800 -0.158 0.000 2.443 298 G HA2 -0.248 3.715 3.960 0.005 0.000 0.219 298 G HA3 -0.248 3.715 3.960 0.005 0.000 0.219 298 G C 1.098 175.939 174.900 -0.098 0.000 1.131 298 G CA 0.700 45.731 45.100 -0.116 0.000 0.775 298 G HN 0.356 nan 8.290 nan 0.000 0.547 299 D N 0.482 120.819 120.400 -0.106 0.000 2.137 299 D HA 0.017 4.660 4.640 0.005 0.000 0.202 299 D C 2.407 178.660 176.300 -0.078 0.000 0.970 299 D CA 0.824 54.772 54.000 -0.086 0.000 0.837 299 D CB 0.003 40.751 40.800 -0.086 0.000 0.981 299 D HN 0.299 nan 8.370 nan 0.000 0.475 300 K N -0.206 120.137 120.400 -0.094 0.000 2.352 300 K HA 0.167 4.490 4.320 0.005 0.000 0.194 300 K C 0.803 177.360 176.600 -0.071 0.000 1.038 300 K CA -0.176 56.059 56.287 -0.086 0.000 1.023 300 K CB 1.071 33.507 32.500 -0.107 0.000 0.840 300 K HN 0.094 nan 8.250 nan 0.000 0.519 301 L N 3.003 124.184 121.223 -0.070 0.000 2.360 301 L HA 0.086 4.429 4.340 0.005 0.000 0.276 301 L C -0.326 176.532 176.870 -0.020 0.000 1.121 301 L CA -0.281 54.534 54.840 -0.041 0.000 0.845 301 L CB 0.462 42.499 42.059 -0.036 0.000 1.143 301 L HN 0.151 nan 8.230 nan 0.000 0.452 302 N N 5.915 124.614 118.700 -0.003 0.000 2.292 302 N HA -0.050 4.693 4.740 0.005 0.000 0.242 302 N C -1.753 173.766 175.510 0.016 0.000 1.243 302 N CA -0.883 52.172 53.050 0.008 0.000 0.851 302 N CB 0.273 38.773 38.487 0.020 0.000 1.093 302 N HN 0.375 nan 8.380 nan 0.000 0.450 303 P HA -0.044 nan 4.420 nan 0.000 0.229 303 P C 0.775 178.103 177.300 0.046 0.000 1.160 303 P CA 0.880 63.994 63.100 0.023 0.000 0.777 303 P CB 0.151 31.860 31.700 0.015 0.000 0.814 304 S N -1.545 114.186 115.700 0.052 0.000 2.603 304 S HA 0.090 4.563 4.470 0.005 0.000 0.220 304 S C 0.679 175.331 174.600 0.087 0.000 0.967 304 S CA -0.060 58.185 58.200 0.075 0.000 0.920 304 S CB -0.919 62.322 63.200 0.068 0.000 0.773 304 S HN 0.018 nan 8.310 nan 0.000 0.529 305 I N 2.797 123.409 120.570 0.070 0.000 2.336 305 I HA 0.302 4.475 4.170 0.005 0.000 0.292 305 I C -0.220 175.931 176.117 0.056 0.000 0.991 305 I CA -0.792 60.545 61.300 0.061 0.000 1.227 305 I CB 1.330 39.365 38.000 0.058 0.000 1.366 305 I HN 0.097 nan 8.210 nan 0.000 0.466 306 Q N 6.153 125.971 119.800 0.031 0.000 2.354 306 Q HA 0.496 4.840 4.340 0.005 0.000 0.244 306 Q C -0.559 175.445 176.000 0.006 0.000 0.969 306 Q CA -0.228 55.603 55.803 0.047 0.000 0.885 306 Q CB 1.936 30.681 28.738 0.012 0.000 1.241 306 Q HN 0.525 nan 8.270 nan 0.000 0.461 307 I N 2.036 122.657 120.570 0.084 0.000 2.389 307 I HA 0.267 4.441 4.170 0.005 0.000 0.288 307 I C 0.146 176.382 176.117 0.198 0.000 0.999 307 I CA -0.321 61.042 61.300 0.104 0.000 1.129 307 I CB 1.141 39.207 38.000 0.110 0.000 1.288 307 I HN 0.357 nan 8.210 nan 0.000 0.444 308 M N 5.588 125.278 119.600 0.151 0.000 2.240 308 M HA 0.242 4.725 4.480 0.005 0.000 0.333 308 M C -0.801 175.760 176.300 0.435 0.000 1.110 308 M CA 0.472 55.937 55.300 0.275 0.000 1.173 308 M CB 1.159 33.827 32.600 0.113 0.000 1.458 308 M HN 0.582 nan 8.290 nan 0.000 0.458 309 W N 1.504 122.919 121.300 0.191 0.000 3.573 309 W HA 0.190 4.859 4.660 0.015 0.000 0.306 309 W C -0.371 176.236 176.519 0.146 0.000 1.227 309 W CA -0.577 56.869 57.345 0.167 0.000 1.212 309 W CB 1.752 31.324 29.460 0.187 0.000 1.331 309 W HN 0.770 nan 8.180 nan 0.000 0.524 310 T N 1.027 115.362 114.554 -0.365 0.000 3.069 310 T HA 0.463 4.816 4.350 0.005 0.000 0.252 310 T C 0.863 175.381 174.700 -0.304 0.000 1.053 310 T CA 0.967 62.912 62.100 -0.258 0.000 0.964 310 T CB 0.635 69.294 68.868 -0.348 0.000 1.005 310 T HN 1.312 nan 8.240 nan 0.000 0.532 311 G N 1.567 109.996 108.800 -0.618 0.000 2.464 311 G HA2 -0.200 3.763 3.960 0.005 0.000 0.216 311 G HA3 -0.200 3.763 3.960 0.005 0.000 0.216 311 G C -0.158 174.531 174.900 -0.351 0.000 1.186 311 G CA 0.073 45.057 45.100 -0.193 0.000 1.010 311 G HN 0.224 nan 8.290 nan 0.000 0.585 312 D N 1.267 121.574 120.400 -0.154 0.000 2.277 312 D HA 0.190 4.833 4.640 0.005 0.000 0.208 312 D C 1.540 177.654 176.300 -0.310 0.000 0.962 312 D CA 1.116 54.997 54.000 -0.198 0.000 0.865 312 D CB 0.161 40.893 40.800 -0.113 0.000 0.939 312 D HN 0.475 nan 8.370 nan 0.000 0.510 313 R N -1.402 118.885 120.500 -0.356 0.000 2.781 313 R HA 0.317 4.660 4.340 0.005 0.000 0.269 313 R C 0.969 176.929 176.300 -0.566 0.000 1.025 313 R CA -0.710 55.125 56.100 -0.442 0.000 0.914 313 R CB 1.572 31.713 30.300 -0.265 0.000 1.236 313 R HN -0.297 nan 8.270 nan 0.000 0.465 314 V N 1.218 120.683 119.914 -0.747 0.000 2.282 314 V HA -0.151 3.972 4.120 0.005 0.000 0.249 314 V C 1.065 176.803 176.094 -0.594 0.000 1.057 314 V CA 1.584 63.429 62.300 -0.758 0.000 1.032 314 V CB -0.254 31.022 31.823 -0.912 0.000 0.645 314 V HN 0.469 nan 8.190 nan 0.000 0.447 315 I N 1.428 121.626 120.570 -0.620 0.000 2.328 315 I HA 0.533 4.707 4.170 0.005 0.000 0.287 315 I C -0.134 175.777 176.117 -0.343 0.000 1.012 315 I CA 0.292 61.249 61.300 -0.572 0.000 1.195 315 I CB 0.310 37.855 38.000 -0.760 0.000 1.350 315 I HN 0.386 nan 8.210 nan 0.000 0.464 316 S N 3.898 119.497 115.700 -0.169 0.000 2.565 316 S HA 0.582 5.056 4.470 0.005 0.000 0.269 316 S C -1.318 173.461 174.600 0.300 0.000 1.153 316 S CA -1.052 57.199 58.200 0.085 0.000 0.835 316 S CB 2.573 65.775 63.200 0.004 0.000 1.122 316 S HN 0.405 nan 8.310 nan 0.000 0.462 317 D N 1.290 121.872 120.400 0.304 0.000 2.175 317 D HA 0.484 5.127 4.640 0.005 0.000 0.248 317 D C 0.036 176.382 176.300 0.077 0.000 1.047 317 D CA -0.464 53.652 54.000 0.193 0.000 0.883 317 D CB 0.778 41.651 40.800 0.123 0.000 1.180 317 D HN 0.494 nan 8.370 nan 0.000 0.438 318 I N 1.434 122.009 120.570 0.009 0.000 2.441 318 I HA 0.174 4.347 4.170 0.005 0.000 0.287 318 I C 1.199 177.361 176.117 0.076 0.000 1.049 318 I CA -0.428 60.929 61.300 0.094 0.000 1.381 318 I CB -0.108 37.999 38.000 0.179 0.000 1.409 318 I HN 0.296 nan 8.210 nan 0.000 0.523 319 T N 2.597 117.213 114.554 0.103 0.000 2.940 319 T HA 0.457 4.811 4.350 0.005 0.000 0.288 319 T C 0.992 175.755 174.700 0.104 0.000 1.045 319 T CA -0.785 61.368 62.100 0.088 0.000 1.018 319 T CB 2.277 71.191 68.868 0.077 0.000 1.151 319 T HN 0.651 nan 8.240 nan 0.000 0.529 320 R N -0.005 120.547 120.500 0.087 0.000 2.075 320 R HA -0.090 4.254 4.340 0.005 0.000 0.232 320 R C 1.341 177.703 176.300 0.103 0.000 1.126 320 R CA 1.705 57.856 56.100 0.086 0.000 0.963 320 R CB -0.486 29.853 30.300 0.066 0.000 0.858 320 R HN 0.691 nan 8.270 nan 0.000 0.435 321 D N -0.459 120.003 120.400 0.103 0.000 2.117 321 D HA -0.088 4.556 4.640 0.005 0.000 0.197 321 D C 1.718 178.123 176.300 0.176 0.000 0.987 321 D CA 1.550 55.625 54.000 0.125 0.000 0.829 321 D CB -0.529 40.330 40.800 0.099 0.000 0.961 321 D HN 0.485 nan 8.370 nan 0.000 0.460 322 G N 0.763 109.660 108.800 0.161 0.000 2.421 322 G HA2 -0.248 3.715 3.960 0.005 0.000 0.216 322 G HA3 -0.248 3.715 3.960 0.005 0.000 0.216 322 G C 1.644 176.720 174.900 0.295 0.000 1.171 322 G CA 0.419 45.650 45.100 0.218 0.000 0.775 322 G HN 0.250 nan 8.290 nan 0.000 0.543 323 I N 1.024 121.728 120.570 0.223 0.000 2.546 323 I HA -0.014 4.159 4.170 0.005 0.000 0.255 323 I C 2.775 178.967 176.117 0.126 0.000 1.163 323 I CA 1.037 62.445 61.300 0.180 0.000 1.457 323 I CB -0.085 38.008 38.000 0.154 0.000 1.092 323 I HN 0.084 nan 8.210 nan 0.000 0.434 324 S N -0.512 115.272 115.700 0.140 0.000 2.355 324 S HA -0.245 4.228 4.470 0.005 0.000 0.222 324 S C 1.671 176.337 174.600 0.111 0.000 1.031 324 S CA 1.541 59.802 58.200 0.101 0.000 0.993 324 S CB -0.773 62.489 63.200 0.103 0.000 0.859 324 S HN 0.699 nan 8.310 nan 0.000 0.453 325 W N 1.690 122.988 121.300 -0.002 0.000 2.338 325 W HA -0.143 4.546 4.660 0.049 0.000 0.304 325 W C 1.940 178.396 176.519 -0.105 0.000 1.212 325 W CA 1.113 58.450 57.345 -0.013 0.000 1.264 325 W CB -0.269 29.221 29.460 0.051 0.000 1.142 325 W HN 0.252 nan 8.180 nan 0.000 0.512 326 I N 1.117 121.778 120.570 0.151 0.000 2.333 326 I HA -0.195 3.978 4.170 0.005 0.000 0.246 326 I C 1.810 177.739 176.117 -0.314 0.000 1.106 326 I CA 1.729 62.842 61.300 -0.311 0.000 1.411 326 I CB -0.848 36.583 38.000 -0.948 0.000 1.082 326 I HN -0.121 nan 8.210 nan 0.000 0.420 327 N N 0.788 119.388 118.700 -0.166 0.000 2.223 327 N HA -0.217 4.527 4.740 0.005 0.000 0.185 327 N C 1.809 177.237 175.510 -0.137 0.000 1.016 327 N CA 1.249 54.227 53.050 -0.121 0.000 0.863 327 N CB -0.318 38.141 38.487 -0.046 0.000 0.983 327 N HN 0.516 nan 8.380 nan 0.000 0.429 328 E N 0.378 120.481 120.200 -0.161 0.000 2.153 328 E HA -0.108 4.246 4.350 0.005 0.000 0.194 328 E C 1.595 178.060 176.600 -0.226 0.000 0.988 328 E CA 0.849 57.142 56.400 -0.178 0.000 0.811 328 E CB 0.208 29.789 29.700 -0.198 0.000 0.746 328 E HN 0.320 nan 8.360 nan 0.000 0.466 329 R N -0.180 120.136 120.500 -0.306 0.000 2.105 329 R HA 0.078 4.422 4.340 0.005 0.000 0.214 329 R C 2.438 178.607 176.300 -0.219 0.000 1.091 329 R CA 1.016 56.932 56.100 -0.306 0.000 1.007 329 R CB -0.087 29.946 30.300 -0.444 0.000 0.912 329 R HN 0.273 nan 8.270 nan 0.000 0.450 330 I N -1.059 119.387 120.570 -0.207 0.000 3.684 330 I HA 0.121 4.294 4.170 0.005 0.000 0.304 330 I C -0.334 175.722 176.117 -0.101 0.000 1.278 330 I CA 0.033 61.248 61.300 -0.143 0.000 1.272 330 I CB 0.160 38.087 38.000 -0.122 0.000 1.029 330 I HN -0.086 nan 8.210 nan 0.000 0.458 331 K N 2.276 122.612 120.400 -0.106 0.000 3.069 331 K HA -0.200 4.123 4.320 0.005 0.000 0.267 331 K C -0.292 176.280 176.600 -0.045 0.000 1.082 331 K CA 1.126 57.368 56.287 -0.075 0.000 0.782 331 K CB -1.790 30.668 32.500 -0.070 0.000 1.230 331 K HN 0.858 nan 8.250 nan 0.000 0.488 332 R N -2.206 118.271 120.500 -0.038 0.000 2.716 332 R HA 0.482 4.825 4.340 0.005 0.000 0.271 332 R C -3.364 172.940 176.300 0.008 0.000 1.028 332 R CA -2.010 54.089 56.100 -0.002 0.000 0.883 332 R CB 1.205 31.519 30.300 0.023 0.000 1.250 332 R HN -0.309 nan 8.270 nan 0.000 0.465 333 P HA 0.113 nan 4.420 nan 0.000 0.271 333 P C -0.423 176.937 177.300 0.100 0.000 1.226 333 P CA 0.016 63.149 63.100 0.055 0.000 0.765 333 P CB 0.937 32.673 31.700 0.060 0.000 0.835 334 A N 4.000 126.876 122.820 0.093 0.000 2.466 334 A HA 0.088 4.412 4.320 0.005 0.000 0.238 334 A C -0.620 177.127 177.584 0.272 0.000 1.074 334 A CA 0.012 52.146 52.037 0.162 0.000 0.774 334 A CB -0.341 18.731 19.000 0.121 0.000 1.015 334 A HN 0.607 nan 8.150 nan 0.000 0.498 335 Y N 3.099 123.517 120.300 0.196 0.000 2.504 335 Y HA 0.390 4.942 4.550 0.003 0.000 0.339 335 Y C -0.216 175.821 175.900 0.229 0.000 0.974 335 Y CA -0.992 57.232 58.100 0.206 0.000 1.232 335 Y CB 0.383 38.945 38.460 0.169 0.000 1.108 335 Y HN 0.457 nan 8.280 nan 0.000 0.509 336 I N 6.304 127.000 120.570 0.210 0.000 2.471 336 I HA -0.091 4.082 4.170 0.005 0.000 0.286 336 I C -0.225 175.923 176.117 0.053 0.000 1.079 336 I CA -0.192 61.205 61.300 0.163 0.000 1.398 336 I CB 0.332 38.392 38.000 0.099 0.000 1.403 336 I HN 0.708 nan 8.210 nan 0.000 0.530 337 W N 9.156 130.430 121.300 -0.043 0.000 2.294 337 W HA 0.218 4.882 4.660 0.008 0.000 0.314 337 W C -1.539 174.924 176.519 -0.093 0.000 1.044 337 W CA -1.383 55.914 57.345 -0.081 0.000 1.284 337 W CB 1.238 30.674 29.460 -0.041 0.000 1.231 337 W HN 0.564 nan 8.180 nan 0.000 0.419 338 W N 8.374 129.565 121.300 -0.181 0.000 2.314 338 W HA 0.302 4.958 4.660 -0.006 0.000 0.310 338 W C 0.078 176.618 176.519 0.036 0.000 1.075 338 W CA -0.972 56.307 57.345 -0.110 0.000 1.253 338 W CB 0.675 29.971 29.460 -0.272 0.000 1.238 338 W HN 0.263 nan 8.180 nan 0.000 0.440 339 N N 6.610 125.236 118.700 -0.124 0.000 3.254 339 N HA 0.074 4.817 4.740 0.005 0.000 0.308 339 N C -1.567 173.642 175.510 -0.502 0.000 1.281 339 N CA 0.298 53.230 53.050 -0.196 0.000 1.212 339 N CB -0.604 37.802 38.487 -0.135 0.000 1.478 339 N HN 0.324 nan 8.380 nan 0.000 0.548 340 F N 0.974 120.380 119.950 -0.907 0.000 2.635 340 F HA 0.353 4.882 4.527 0.003 0.000 0.314 340 F C -2.286 173.158 175.800 -0.593 0.000 1.119 340 F CA -1.776 55.682 58.000 -0.903 0.000 1.000 340 F CB 2.329 40.422 39.000 -1.511 0.000 1.278 340 F HN -0.050 nan 8.300 nan 0.000 0.446 341 P HA 0.047 nan 4.420 nan 0.000 0.261 341 P C 0.208 177.076 177.300 -0.720 0.000 1.352 341 P CA 0.293 62.413 63.100 -1.632 0.000 0.891 341 P CB 0.438 31.397 31.700 -1.235 0.000 1.383 342 V N 2.333 121.989 119.914 -0.430 0.000 2.780 342 V HA -0.096 4.027 4.120 0.005 0.000 0.301 342 V C 1.246 177.194 176.094 -0.242 0.000 1.168 342 V CA 1.822 63.981 62.300 -0.234 0.000 1.305 342 V CB 0.063 31.863 31.823 -0.039 0.000 0.858 342 V HN 0.434 nan 8.190 nan 0.000 0.502 343 S N 2.081 117.629 115.700 -0.253 0.000 2.846 343 S HA 0.141 4.614 4.470 0.005 0.000 0.249 343 S C 0.831 175.285 174.600 -0.244 0.000 1.028 343 S CA 0.141 58.145 58.200 -0.327 0.000 1.043 343 S CB 0.136 63.205 63.200 -0.218 0.000 0.990 343 S HN 0.969 nan 8.310 nan 0.000 0.564 344 D N 1.729 122.080 120.400 -0.082 0.000 2.392 344 D HA -0.160 4.483 4.640 0.005 0.000 0.228 344 D C 0.953 177.307 176.300 0.090 0.000 1.003 344 D CA 0.503 54.535 54.000 0.055 0.000 0.917 344 D CB -0.798 40.114 40.800 0.187 0.000 0.890 344 D HN 0.806 nan 8.370 nan 0.000 0.532 345 Y N -1.510 118.820 120.300 0.050 0.000 2.557 345 Y HA 0.413 4.974 4.550 0.019 0.000 0.247 345 Y C 0.327 176.263 175.900 0.060 0.000 1.164 345 Y CA -0.634 57.490 58.100 0.040 0.000 1.218 345 Y CB 0.352 38.855 38.460 0.073 0.000 1.210 345 Y HN -0.038 nan 8.280 nan 0.000 0.529 346 V N -2.193 117.574 119.914 -0.245 0.000 3.028 346 V HA 0.412 4.535 4.120 0.005 0.000 0.418 346 V C 0.891 177.014 176.094 0.049 0.000 1.433 346 V CA -0.753 61.468 62.300 -0.132 0.000 1.543 346 V CB 0.025 31.641 31.823 -0.344 0.000 1.329 346 V HN 0.255 nan 8.190 nan 0.000 0.646 347 R N 1.746 122.314 120.500 0.114 0.000 2.261 347 R HA -0.126 4.217 4.340 0.005 0.000 0.236 347 R C 1.403 177.921 176.300 0.364 0.000 1.141 347 R CA 1.801 58.024 56.100 0.205 0.000 1.001 347 R CB -0.020 30.411 30.300 0.219 0.000 0.866 347 R HN 0.893 nan 8.270 nan 0.000 0.468 348 D N -1.256 119.375 120.400 0.385 0.000 2.339 348 D HA -0.041 4.602 4.640 0.005 0.000 0.217 348 D C 0.280 176.924 176.300 0.573 0.000 1.050 348 D CA 0.352 54.626 54.000 0.456 0.000 0.856 348 D CB -0.091 40.874 40.800 0.274 0.000 0.922 348 D HN 0.221 nan 8.370 nan 0.000 0.518 349 H N 0.063 119.317 119.070 0.307 0.000 2.529 349 H HA 0.431 4.993 4.556 0.011 0.000 0.348 349 H C -0.214 175.031 175.328 -0.139 0.000 1.152 349 H CA -0.846 55.295 56.048 0.156 0.000 1.202 349 H CB 2.353 32.151 29.762 0.059 0.000 1.562 349 H HN -0.095 nan 8.280 nan 0.000 0.515 350 L N 3.625 124.649 121.223 -0.331 0.000 2.309 350 L HA 0.307 4.651 4.340 0.005 0.000 0.282 350 L C -0.148 176.602 176.870 -0.200 0.000 1.036 350 L CA -0.701 53.855 54.840 -0.474 0.000 0.806 350 L CB 1.353 42.929 42.059 -0.806 0.000 1.220 350 L HN 0.366 nan 8.230 nan 0.000 0.429 351 L N 5.649 126.774 121.223 -0.163 0.000 2.371 351 L HA 0.327 4.670 4.340 0.005 0.000 0.262 351 L C 0.342 177.196 176.870 -0.027 0.000 1.054 351 L CA -0.118 54.691 54.840 -0.051 0.000 0.924 351 L CB 0.571 42.565 42.059 -0.109 0.000 1.295 351 L HN 0.648 nan 8.230 nan 0.000 0.441 352 L N 1.464 122.714 121.223 0.044 0.000 2.769 352 L HA 0.316 4.660 4.340 0.005 0.000 0.240 352 L C 1.392 178.497 176.870 0.393 0.000 1.163 352 L CA -0.235 54.684 54.840 0.131 0.000 0.962 352 L CB 0.256 42.335 42.059 0.033 0.000 1.258 352 L HN 0.578 nan 8.230 nan 0.000 0.513 353 G N 0.942 109.952 108.800 0.350 0.000 2.651 353 G HA2 0.299 4.262 3.960 0.005 0.000 0.260 353 G HA3 0.299 4.262 3.960 0.005 0.000 0.260 353 G C -2.357 172.670 174.900 0.213 0.000 1.216 353 G CA -0.776 44.456 45.100 0.221 0.000 0.913 353 G HN -0.102 nan 8.290 nan 0.000 0.535 354 P HA 0.098 nan 4.420 nan 0.000 0.270 354 P C -0.396 176.971 177.300 0.112 0.000 1.227 354 P CA -0.241 62.711 63.100 -0.247 0.000 0.788 354 P CB 0.823 31.922 31.700 -1.001 0.000 0.926 355 V N 3.559 123.627 119.914 0.257 0.000 2.350 355 V HA 0.377 4.500 4.120 0.005 0.000 0.276 355 V C -0.210 176.022 176.094 0.231 0.000 1.028 355 V CA 0.160 62.640 62.300 0.301 0.000 0.860 355 V CB -0.270 31.830 31.823 0.463 0.000 0.990 355 V HN 0.607 nan 8.190 nan 0.000 0.453 356 Y N 2.326 122.600 120.300 -0.042 0.000 2.670 356 Y HA 0.841 5.396 4.550 0.007 0.000 0.334 356 Y C 0.587 176.408 175.900 -0.132 0.000 1.185 356 Y CA -0.403 57.633 58.100 -0.108 0.000 1.053 356 Y CB 1.563 39.922 38.460 -0.168 0.000 1.298 356 Y HN 0.745 nan 8.280 nan 0.000 0.459 357 G N 0.912 109.720 108.800 0.014 0.000 2.259 357 G HA2 -0.232 3.731 3.960 0.005 0.000 0.217 357 G HA3 -0.232 3.731 3.960 0.005 0.000 0.217 357 G C -0.615 174.200 174.900 -0.142 0.000 1.001 357 G CA -0.176 44.900 45.100 -0.040 0.000 0.627 357 G HN 0.716 nan 8.290 nan 0.000 0.501 358 N N 1.909 120.388 118.700 -0.368 0.000 2.499 358 N HA 0.342 5.085 4.740 0.005 0.000 0.281 358 N C -0.713 174.707 175.510 -0.150 0.000 1.098 358 N CA -0.295 52.507 53.050 -0.413 0.000 0.979 358 N CB 1.335 39.224 38.487 -0.996 0.000 1.121 358 N HN 0.346 nan 8.380 nan 0.000 0.466 359 D N 0.491 120.886 120.400 -0.008 0.000 2.443 359 D HA -0.015 4.629 4.640 0.005 0.000 0.239 359 D C 0.764 177.147 176.300 0.138 0.000 1.136 359 D CA 0.353 54.392 54.000 0.066 0.000 0.879 359 D CB 0.905 41.742 40.800 0.063 0.000 1.195 359 D HN 0.555 nan 8.370 nan 0.000 0.443 360 T N -1.132 113.496 114.554 0.123 0.000 3.069 360 T HA -0.005 4.348 4.350 0.005 0.000 0.252 360 T C 1.377 176.082 174.700 0.009 0.000 1.053 360 T CA 0.448 62.612 62.100 0.107 0.000 0.964 360 T CB -0.054 68.900 68.868 0.143 0.000 1.005 360 T HN 0.414 nan 8.240 nan 0.000 0.532 361 T N 0.107 114.671 114.554 0.016 0.000 3.054 361 T HA 0.288 4.641 4.350 0.005 0.000 0.255 361 T C 1.285 175.979 174.700 -0.011 0.000 1.035 361 T CA -0.392 61.707 62.100 -0.002 0.000 0.941 361 T CB -0.729 68.148 68.868 0.014 0.000 1.026 361 T HN 0.652 nan 8.240 nan 0.000 0.533 362 I N -1.258 119.307 120.570 -0.009 0.000 3.874 362 I HA 0.705 4.878 4.170 0.005 0.000 0.331 362 I C 1.926 178.028 176.117 -0.026 0.000 1.489 362 I CA -0.732 60.570 61.300 0.003 0.000 1.187 362 I CB -0.310 37.716 38.000 0.044 0.000 1.150 362 I HN 0.088 nan 8.210 nan 0.000 0.412 363 A N 2.047 124.821 122.820 -0.077 0.000 1.933 363 A HA -0.143 4.181 4.320 0.005 0.000 0.218 363 A C 2.333 179.878 177.584 -0.066 0.000 1.175 363 A CA 1.439 53.406 52.037 -0.116 0.000 0.628 363 A CB -0.329 18.569 19.000 -0.170 0.000 0.814 363 A HN 0.512 nan 8.150 nan 0.000 0.444 364 K N -0.225 120.151 120.400 -0.042 0.000 2.283 364 K HA -0.077 4.246 4.320 0.005 0.000 0.202 364 K C 1.010 177.608 176.600 -0.005 0.000 1.048 364 K CA 1.098 57.370 56.287 -0.024 0.000 0.948 364 K CB 0.040 32.531 32.500 -0.016 0.000 0.742 364 K HN 0.432 nan 8.250 nan 0.000 0.458 365 E N 0.360 120.565 120.200 0.008 0.000 2.489 365 E HA 0.018 4.371 4.350 0.005 0.000 0.193 365 E C 0.412 177.044 176.600 0.054 0.000 1.057 365 E CA 0.396 56.814 56.400 0.030 0.000 0.866 365 E CB 0.009 29.734 29.700 0.042 0.000 0.916 365 E HN 0.425 nan 8.360 nan 0.000 0.500 366 M N -1.757 117.872 119.600 0.049 0.000 2.393 366 M HA 0.464 4.948 4.480 0.005 0.000 0.299 366 M C 0.427 176.759 176.300 0.053 0.000 1.103 366 M CA -0.641 54.709 55.300 0.083 0.000 0.910 366 M CB 2.278 34.962 32.600 0.140 0.000 1.659 366 M HN -0.398 nan 8.290 nan 0.000 0.445 367 S N 1.189 116.946 115.700 0.095 0.000 2.446 367 S HA 0.327 4.800 4.470 0.005 0.000 0.225 367 S C 0.734 175.360 174.600 0.043 0.000 1.016 367 S CA 0.613 58.883 58.200 0.118 0.000 0.943 367 S CB 0.181 63.553 63.200 0.287 0.000 0.786 367 S HN 0.946 nan 8.310 nan 0.000 0.508 368 G N 0.023 108.735 108.800 -0.147 0.000 2.704 368 G HA2 0.629 4.592 3.960 0.005 0.000 0.293 368 G HA3 0.629 4.592 3.960 0.005 0.000 0.293 368 G C -2.085 172.680 174.900 -0.225 0.000 1.421 368 G CA -0.620 44.185 45.100 -0.491 0.000 0.870 368 G HN 0.136 nan 8.290 nan 0.000 0.492 369 F N 1.548 121.338 119.950 -0.266 0.000 2.730 369 F HA 0.551 5.080 4.527 0.003 0.000 0.335 369 F C -0.462 175.325 175.800 -0.022 0.000 1.212 369 F CA -0.755 57.201 58.000 -0.073 0.000 1.016 369 F CB 1.987 40.995 39.000 0.013 0.000 1.290 369 F HN 0.575 nan 8.300 nan 0.000 0.495 370 V N 2.170 121.957 119.914 -0.212 0.000 2.735 370 V HA 0.761 4.884 4.120 0.005 0.000 0.310 370 V C -0.564 175.410 176.094 -0.200 0.000 1.061 370 V CA -0.559 61.675 62.300 -0.110 0.000 0.913 370 V CB 1.305 33.061 31.823 -0.112 0.000 1.005 370 V HN 0.768 nan 8.190 nan 0.000 0.428 371 T N 2.609 117.140 114.554 -0.039 0.000 2.837 371 T HA 0.416 4.769 4.350 0.005 0.000 0.285 371 T C -0.257 174.315 174.700 -0.214 0.000 0.984 371 T CA -0.354 61.738 62.100 -0.012 0.000 1.049 371 T CB 0.913 69.905 68.868 0.207 0.000 0.947 371 T HN 0.985 nan 8.240 nan 0.000 0.472 372 N N 5.715 124.236 118.700 -0.298 0.000 2.439 372 N HA 0.448 5.191 4.740 0.005 0.000 0.249 372 N C -2.351 173.084 175.510 -0.126 0.000 1.003 372 N CA -1.942 50.951 53.050 -0.263 0.000 0.942 372 N CB 1.215 39.581 38.487 -0.201 0.000 1.115 372 N HN 0.417 nan 8.380 nan 0.000 0.505 373 P HA 0.279 nan 4.420 nan 0.000 0.310 373 P C -0.215 176.907 177.300 -0.298 0.000 1.309 373 P CA -0.500 62.550 63.100 -0.083 0.000 0.769 373 P CB 1.307 33.115 31.700 0.180 0.000 1.327 374 M N -0.107 119.279 119.600 -0.356 0.000 2.197 374 M HA 0.118 4.601 4.480 0.005 0.000 0.305 374 M C 1.842 177.529 176.300 -1.022 0.000 1.162 374 M CA -0.030 54.944 55.300 -0.543 0.000 1.099 374 M CB 0.268 32.680 32.600 -0.313 0.000 1.430 374 M HN 0.449 nan 8.290 nan 0.000 0.481 375 E N 0.042 119.602 120.200 -1.066 0.000 2.401 375 E HA -0.142 4.211 4.350 0.005 0.000 0.199 375 E C -0.293 176.081 176.600 -0.376 0.000 1.023 375 E CA 0.961 56.830 56.400 -0.884 0.000 0.859 375 E CB -0.174 29.256 29.700 -0.450 0.000 0.780 375 E HN 0.504 nan 8.360 nan 0.000 0.523 376 H N 0.675 119.684 119.070 -0.103 0.000 2.908 376 H HA 0.339 4.898 4.556 0.005 0.000 0.269 376 H C 0.790 176.027 175.328 -0.153 0.000 1.303 376 H CA 0.230 56.217 56.048 -0.102 0.000 1.341 376 H CB 1.170 30.824 29.762 -0.181 0.000 1.519 376 H HN 0.238 nan 8.280 nan 0.000 0.505 377 A N 3.363 126.044 122.820 -0.232 0.000 1.865 377 A HA -0.177 4.146 4.320 0.005 0.000 0.217 377 A C 2.160 179.457 177.584 -0.478 0.000 1.191 377 A CA 1.186 52.787 52.037 -0.727 0.000 0.623 377 A CB 0.060 18.112 19.000 -1.580 0.000 0.826 377 A HN 0.493 nan 8.150 nan 0.000 0.444 378 E N 0.265 120.241 120.200 -0.373 0.000 2.072 378 E HA -0.088 4.265 4.350 0.005 0.000 0.191 378 E C 2.346 178.786 176.600 -0.266 0.000 0.985 378 E CA 1.360 57.559 56.400 -0.336 0.000 0.801 378 E CB -0.575 28.962 29.700 -0.272 0.000 0.750 378 E HN 0.573 nan 8.360 nan 0.000 0.452 379 S N 1.132 116.720 115.700 -0.187 0.000 2.419 379 S HA -0.073 4.401 4.470 0.005 0.000 0.233 379 S C 2.053 176.571 174.600 -0.137 0.000 1.016 379 S CA 0.754 58.860 58.200 -0.156 0.000 0.974 379 S CB -0.094 63.013 63.200 -0.154 0.000 0.786 379 S HN 0.121 nan 8.310 nan 0.000 0.492 380 S N 1.304 116.925 115.700 -0.131 0.000 2.474 380 S HA 0.010 4.483 4.470 0.005 0.000 0.235 380 S C 1.644 176.218 174.600 -0.043 0.000 0.997 380 S CA 0.644 58.794 58.200 -0.082 0.000 0.949 380 S CB -0.096 63.097 63.200 -0.011 0.000 0.766 380 S HN 0.497 nan 8.310 nan 0.000 0.517 381 K N 0.918 121.220 120.400 -0.164 0.000 2.209 381 K HA 0.011 4.334 4.320 0.005 0.000 0.204 381 K C 1.702 178.346 176.600 0.073 0.000 1.048 381 K CA 0.867 57.025 56.287 -0.215 0.000 0.940 381 K CB -0.277 31.746 32.500 -0.795 0.000 0.729 381 K HN 0.383 nan 8.250 nan 0.000 0.451 382 I N 0.966 121.548 120.570 0.019 0.000 2.142 382 I HA -0.300 3.873 4.170 0.005 0.000 0.240 382 I C 2.507 178.788 176.117 0.273 0.000 1.078 382 I CA 1.382 62.734 61.300 0.087 0.000 1.343 382 I CB -0.393 37.614 38.000 0.011 0.000 1.046 382 I HN 0.126 nan 8.210 nan 0.000 0.405 383 A N 0.633 123.612 122.820 0.265 0.000 1.930 383 A HA -0.125 4.198 4.320 0.005 0.000 0.217 383 A C 2.300 180.118 177.584 0.391 0.000 1.175 383 A CA 1.335 53.592 52.037 0.366 0.000 0.627 383 A CB -0.773 18.378 19.000 0.252 0.000 0.815 383 A HN 0.384 nan 8.150 nan 0.000 0.443 384 I N -2.090 118.695 120.570 0.358 0.000 2.226 384 I HA -0.259 3.914 4.170 0.005 0.000 0.245 384 I C 2.420 178.815 176.117 0.463 0.000 1.100 384 I CA 1.659 63.204 61.300 0.407 0.000 1.374 384 I CB -0.342 37.932 38.000 0.458 0.000 1.057 384 I HN 0.551 nan 8.210 nan 0.000 0.413 385 Y N 1.083 121.631 120.300 0.414 0.000 2.224 385 Y HA -0.282 4.270 4.550 0.004 0.000 0.289 385 Y C 2.691 178.719 175.900 0.214 0.000 1.146 385 Y CA 1.870 60.127 58.100 0.262 0.000 1.182 385 Y CB 0.005 38.666 38.460 0.336 0.000 0.983 385 Y HN 0.058 nan 8.280 nan 0.000 0.524 386 S N -0.838 115.182 115.700 0.532 0.000 2.371 386 S HA -0.151 4.322 4.470 0.005 0.000 0.224 386 S C 2.031 176.793 174.600 0.269 0.000 1.029 386 S CA 1.196 59.688 58.200 0.487 0.000 0.978 386 S CB -0.511 63.015 63.200 0.543 0.000 0.833 386 S HN 0.310 nan 8.310 nan 0.000 0.466 387 V N 2.195 122.273 119.914 0.273 0.000 2.343 387 V HA -0.199 3.925 4.120 0.005 0.000 0.247 387 V C 2.661 178.828 176.094 0.122 0.000 1.051 387 V CA 1.682 64.110 62.300 0.213 0.000 1.036 387 V CB -1.185 30.879 31.823 0.401 0.000 0.654 387 V HN 0.530 nan 8.190 nan 0.000 0.451 388 A N -0.731 122.148 122.820 0.099 0.000 1.940 388 A HA -0.270 4.054 4.320 0.005 0.000 0.219 388 A C 2.562 180.123 177.584 -0.038 0.000 1.176 388 A CA 2.477 54.514 52.037 -0.000 0.000 0.631 388 A CB -0.710 18.227 19.000 -0.105 0.000 0.814 388 A HN 0.511 nan 8.150 nan 0.000 0.446 389 S N -2.180 113.502 115.700 -0.031 0.000 2.362 389 S HA -0.140 4.333 4.470 0.005 0.000 0.221 389 S C 1.908 176.533 174.600 0.042 0.000 1.032 389 S CA 1.298 59.511 58.200 0.022 0.000 0.973 389 S CB -0.565 62.718 63.200 0.139 0.000 0.849 389 S HN 0.672 nan 8.310 nan 0.000 0.465 390 Y N 2.215 122.302 120.300 -0.356 0.000 2.097 390 Y HA -0.091 4.463 4.550 0.008 0.000 0.282 390 Y C 2.360 178.026 175.900 -0.391 0.000 1.152 390 Y CA 1.739 59.416 58.100 -0.705 0.000 1.136 390 Y CB -0.981 36.727 38.460 -1.253 0.000 0.975 390 Y HN 0.298 nan 8.280 nan 0.000 0.498 391 A N 0.338 122.899 122.820 -0.431 0.000 2.014 391 A HA -0.158 4.165 4.320 0.005 0.000 0.218 391 A C 2.202 179.637 177.584 -0.249 0.000 1.163 391 A CA 1.138 52.899 52.037 -0.459 0.000 0.652 391 A CB -1.466 17.447 19.000 -0.145 0.000 0.808 391 A HN 0.865 nan 8.150 nan 0.000 0.449 392 W N 0.253 121.383 121.300 -0.283 0.000 2.409 392 W HA 0.010 4.672 4.660 0.004 0.000 0.299 392 W C -0.083 176.285 176.519 -0.252 0.000 1.203 392 W CA 1.508 58.714 57.345 -0.233 0.000 1.298 392 W CB 0.044 29.377 29.460 -0.212 0.000 1.127 392 W HN 0.389 nan 8.180 nan 0.000 0.528 393 N N 0.171 118.855 118.700 -0.026 0.000 2.726 393 N HA 0.156 4.899 4.740 0.005 0.000 0.253 393 N C -1.960 173.478 175.510 -0.120 0.000 1.530 393 N CA -1.677 51.315 53.050 -0.097 0.000 0.772 393 N CB 0.739 39.258 38.487 0.054 0.000 1.220 393 N HN -0.179 nan 8.380 nan 0.000 0.508 394 P HA -0.127 nan 4.420 nan 0.000 0.215 394 P C 1.112 178.384 177.300 -0.047 0.000 1.153 394 P CA 1.098 64.009 63.100 -0.314 0.000 0.853 394 P CB 0.244 31.609 31.700 -0.559 0.000 0.788 395 A N -0.229 122.550 122.820 -0.069 0.000 2.024 395 A HA -0.169 4.155 4.320 0.005 0.000 0.220 395 A C 1.981 179.579 177.584 0.025 0.000 1.164 395 A CA 1.811 53.839 52.037 -0.015 0.000 0.643 395 A CB -0.933 18.045 19.000 -0.038 0.000 0.806 395 A HN 0.109 nan 8.150 nan 0.000 0.451 396 K N -1.525 118.896 120.400 0.035 0.000 2.410 396 K HA 0.180 4.503 4.320 0.005 0.000 0.200 396 K C -0.280 176.384 176.600 0.106 0.000 1.023 396 K CA -0.355 55.964 56.287 0.053 0.000 1.149 396 K CB -0.149 32.370 32.500 0.032 0.000 0.859 396 K HN 0.482 nan 8.250 nan 0.000 0.514 397 Y N 1.900 122.216 120.300 0.027 0.000 2.605 397 Y HA 0.044 4.596 4.550 0.004 0.000 0.336 397 Y C -0.338 175.609 175.900 0.079 0.000 1.111 397 Y CA -0.699 57.444 58.100 0.071 0.000 1.422 397 Y CB 0.193 38.739 38.460 0.143 0.000 1.193 397 Y HN 0.004 nan 8.280 nan 0.000 0.526 398 D N 4.982 125.060 120.400 -0.537 0.000 2.460 398 D HA 0.155 4.799 4.640 0.005 0.000 0.232 398 D C 0.681 176.581 176.300 -0.667 0.000 1.079 398 D CA -0.084 53.660 54.000 -0.428 0.000 0.864 398 D CB 1.302 42.022 40.800 -0.134 0.000 1.048 398 D HN 0.766 nan 8.370 nan 0.000 0.523 399 T N 2.364 116.506 114.554 -0.686 0.000 2.580 399 T HA -0.208 4.145 4.350 0.005 0.000 0.265 399 T C 1.521 176.063 174.700 -0.264 0.000 1.063 399 T CA 1.432 63.213 62.100 -0.532 0.000 1.170 399 T CB -0.343 68.264 68.868 -0.435 0.000 0.863 399 T HN 0.555 nan 8.240 nan 0.000 0.418 400 W N 1.067 122.320 121.300 -0.078 0.000 2.381 400 W HA -0.054 4.610 4.660 0.006 0.000 0.301 400 W C 2.888 179.491 176.519 0.140 0.000 1.205 400 W CA 0.585 57.942 57.345 0.020 0.000 1.285 400 W CB -0.418 29.012 29.460 -0.049 0.000 1.133 400 W HN 0.211 nan 8.180 nan 0.000 0.521 401 Q N -0.044 119.917 119.800 0.268 0.000 2.167 401 Q HA -0.121 4.222 4.340 0.005 0.000 0.202 401 Q C 1.865 177.989 176.000 0.206 0.000 0.970 401 Q CA 2.214 58.139 55.803 0.203 0.000 0.855 401 Q CB -0.571 28.235 28.738 0.114 0.000 0.911 401 Q HN 0.105 nan 8.270 nan 0.000 0.438 402 T N -0.828 113.837 114.554 0.186 0.000 2.896 402 T HA -0.101 4.253 4.350 0.005 0.000 0.263 402 T C 0.921 175.833 174.700 0.354 0.000 1.050 402 T CA 0.821 63.095 62.100 0.289 0.000 1.140 402 T CB -0.499 68.552 68.868 0.305 0.000 0.877 402 T HN 0.505 nan 8.240 nan 0.000 0.457 403 W N 2.618 123.989 121.300 0.118 0.000 2.317 403 W HA -0.182 4.483 4.660 0.007 0.000 0.318 403 W C 2.046 178.597 176.519 0.053 0.000 1.227 403 W CA 1.375 58.771 57.345 0.084 0.000 1.269 403 W CB -0.168 29.316 29.460 0.039 0.000 1.155 403 W HN 0.149 nan 8.180 nan 0.000 0.484 404 K N -0.452 120.071 120.400 0.204 0.000 2.057 404 K HA -0.186 4.137 4.320 0.005 0.000 0.207 404 K C 1.592 178.131 176.600 -0.102 0.000 1.049 404 K CA 1.794 58.073 56.287 -0.013 0.000 0.931 404 K CB -0.549 32.045 32.500 0.157 0.000 0.714 404 K HN 0.043 nan 8.250 nan 0.000 0.440 405 D N 0.858 121.248 120.400 -0.016 0.000 2.123 405 D HA -0.154 4.489 4.640 0.005 0.000 0.196 405 D C 1.870 177.940 176.300 -0.384 0.000 0.992 405 D CA 1.455 55.421 54.000 -0.056 0.000 0.833 405 D CB -0.313 40.590 40.800 0.171 0.000 0.954 405 D HN 0.227 nan 8.370 nan 0.000 0.455 406 A N 0.597 123.037 122.820 -0.633 0.000 1.908 406 A HA -0.159 4.164 4.320 0.005 0.000 0.218 406 A C 2.380 179.641 177.584 -0.539 0.000 1.181 406 A CA 1.051 52.473 52.037 -1.025 0.000 0.627 406 A CB -0.749 17.917 19.000 -0.558 0.000 0.818 406 A HN 0.210 nan 8.150 nan 0.000 0.445 407 I N -1.141 119.157 120.570 -0.453 0.000 2.202 407 I HA -0.229 3.944 4.170 0.005 0.000 0.242 407 I C 2.703 178.657 176.117 -0.271 0.000 1.091 407 I CA 1.709 62.773 61.300 -0.393 0.000 1.368 407 I CB -0.282 37.394 38.000 -0.540 0.000 1.058 407 I HN 0.383 nan 8.210 nan 0.000 0.410 408 R N 0.417 120.779 120.500 -0.232 0.000 2.148 408 R HA -0.133 4.211 4.340 0.005 0.000 0.227 408 R C 2.052 178.276 176.300 -0.126 0.000 1.103 408 R CA 1.718 57.729 56.100 -0.149 0.000 0.983 408 R CB -0.135 30.104 30.300 -0.101 0.000 0.874 408 R HN 0.242 nan 8.270 nan 0.000 0.451 409 T N 0.550 115.007 114.554 -0.161 0.000 2.809 409 T HA 0.033 4.386 4.350 0.005 0.000 0.260 409 T C 1.720 176.387 174.700 -0.056 0.000 1.039 409 T CA 1.198 63.247 62.100 -0.085 0.000 1.141 409 T CB -0.003 68.807 68.868 -0.097 0.000 0.869 409 T HN 0.161 nan 8.240 nan 0.000 0.437 410 I N -0.038 120.463 120.570 -0.114 0.000 2.439 410 I HA 0.042 4.215 4.170 0.005 0.000 0.251 410 I C 0.542 176.584 176.117 -0.126 0.000 1.139 410 I CA 0.860 62.088 61.300 -0.119 0.000 1.438 410 I CB 0.282 38.170 38.000 -0.186 0.000 1.085 410 I HN 0.099 nan 8.210 nan 0.000 0.427 411 L N 1.177 122.321 121.223 -0.132 0.000 2.472 411 L HA 0.321 4.664 4.340 0.005 0.000 0.256 411 L C -1.874 174.934 176.870 -0.103 0.000 1.560 411 L CA -1.210 53.558 54.840 -0.120 0.000 0.805 411 L CB 0.701 42.678 42.059 -0.138 0.000 1.017 411 L HN -0.220 nan 8.230 nan 0.000 0.519 412 P HA -0.182 nan 4.420 nan 0.000 0.216 412 P C 1.488 178.751 177.300 -0.062 0.000 1.153 412 P CA 1.806 64.864 63.100 -0.069 0.000 0.858 412 P CB 0.142 31.809 31.700 -0.054 0.000 0.789 413 S N -0.283 115.380 115.700 -0.061 0.000 2.419 413 S HA -0.006 4.467 4.470 0.005 0.000 0.235 413 S C 1.576 176.143 174.600 -0.055 0.000 1.019 413 S CA 1.107 59.275 58.200 -0.053 0.000 0.982 413 S CB -0.854 62.314 63.200 -0.053 0.000 0.789 413 S HN 0.233 nan 8.310 nan 0.000 0.490 414 A N -0.371 122.408 122.820 -0.069 0.000 2.843 414 A HA 0.865 5.188 4.320 0.005 0.000 0.248 414 A C 1.295 178.831 177.584 -0.079 0.000 0.904 414 A CA 0.120 52.116 52.037 -0.068 0.000 1.091 414 A CB -0.271 18.682 19.000 -0.079 0.000 1.208 414 A HN 0.484 nan 8.150 nan 0.000 0.476 415 A N 0.583 123.355 122.820 -0.080 0.000 1.877 415 A HA -0.156 4.168 4.320 0.005 0.000 0.216 415 A C 1.725 179.258 177.584 -0.084 0.000 1.186 415 A CA 1.915 53.891 52.037 -0.102 0.000 0.620 415 A CB -0.373 18.567 19.000 -0.099 0.000 0.822 415 A HN 0.634 nan 8.150 nan 0.000 0.443 416 E N -0.426 119.748 120.200 -0.043 0.000 2.110 416 E HA -0.218 4.135 4.350 0.005 0.000 0.193 416 E C 1.991 178.597 176.600 0.009 0.000 0.988 416 E CA 1.454 57.849 56.400 -0.008 0.000 0.804 416 E CB -0.177 29.531 29.700 0.015 0.000 0.745 416 E HN 0.690 nan 8.360 nan 0.000 0.458 417 E N 0.718 120.915 120.200 -0.005 0.000 2.072 417 E HA -0.162 4.191 4.350 0.005 0.000 0.191 417 E C 1.883 178.487 176.600 0.007 0.000 0.985 417 E CA 0.505 56.911 56.400 0.011 0.000 0.801 417 E CB -0.130 29.556 29.700 -0.024 0.000 0.750 417 E HN 0.071 nan 8.360 nan 0.000 0.452 418 L N 1.193 122.385 121.223 -0.052 0.000 2.083 418 L HA -0.145 4.198 4.340 0.005 0.000 0.209 418 L C 1.836 178.682 176.870 -0.039 0.000 1.083 418 L CA 1.778 56.585 54.840 -0.056 0.000 0.752 418 L CB -0.228 41.751 42.059 -0.133 0.000 0.899 418 L HN 0.111 nan 8.230 nan 0.000 0.433 419 E N -1.442 118.704 120.200 -0.090 0.000 2.051 419 E HA -0.282 4.072 4.350 0.005 0.000 0.192 419 E C 2.338 179.021 176.600 0.138 0.000 0.991 419 E CA 1.505 57.853 56.400 -0.088 0.000 0.799 419 E CB -0.401 29.265 29.700 -0.057 0.000 0.748 419 E HN 0.693 nan 8.360 nan 0.000 0.449 420 C N 0.513 119.900 119.300 0.145 0.000 2.393 420 C HA -0.213 4.250 4.460 0.005 0.000 0.276 420 C C 2.498 177.650 174.990 0.270 0.000 1.215 420 C CA 1.010 60.166 59.018 0.230 0.000 1.743 420 C CB -1.252 26.648 27.740 0.265 0.000 2.044 420 C HN 0.498 nan 8.230 nan 0.000 0.464 421 F N 2.107 122.029 119.950 -0.047 0.000 2.095 421 F HA -0.043 4.488 4.527 0.007 0.000 0.298 421 F C 2.319 178.020 175.800 -0.166 0.000 1.104 421 F CA 2.152 59.914 58.000 -0.397 0.000 1.232 421 F CB -0.792 37.916 39.000 -0.487 0.000 0.987 421 F HN 0.289 nan 8.300 nan 0.000 0.475 422 A N -0.187 122.616 122.820 -0.028 0.000 1.930 422 A HA -0.181 4.142 4.320 0.005 0.000 0.217 422 A C 2.140 179.840 177.584 0.192 0.000 1.175 422 A CA 1.596 53.664 52.037 0.052 0.000 0.627 422 A CB -0.883 18.255 19.000 0.231 0.000 0.815 422 A HN 0.485 nan 8.150 nan 0.000 0.443 423 M N -0.175 119.562 119.600 0.228 0.000 2.195 423 M HA -0.164 4.319 4.480 0.005 0.000 0.260 423 M C 1.020 177.196 176.300 -0.205 0.000 1.066 423 M CA 1.652 56.938 55.300 -0.023 0.000 1.089 423 M CB -0.636 31.844 32.600 -0.198 0.000 1.377 423 M HN 0.522 nan 8.290 nan 0.000 0.411 424 H N -1.183 117.952 119.070 0.109 0.000 2.542 424 H HA 0.400 4.959 4.556 0.005 0.000 0.283 424 H C -0.232 175.088 175.328 -0.012 0.000 1.059 424 H CA -0.032 56.080 56.048 0.107 0.000 1.162 424 H CB -0.133 29.798 29.762 0.282 0.000 1.539 424 H HN 0.403 nan 8.280 nan 0.000 0.543 425 N N 0.912 119.571 118.700 -0.068 0.000 2.723 425 N HA 0.066 4.809 4.740 0.005 0.000 0.290 425 N C 0.238 175.724 175.510 -0.040 0.000 1.882 425 N CA 0.161 53.117 53.050 -0.156 0.000 0.851 425 N CB 1.338 39.499 38.487 -0.543 0.000 1.234 425 N HN 0.202 nan 8.380 nan 0.000 0.491 426 S N -2.040 113.699 115.700 0.066 0.000 2.769 426 S HA 0.068 4.541 4.470 0.005 0.000 0.258 426 S C 0.305 175.000 174.600 0.157 0.000 1.080 426 S CA -0.142 58.130 58.200 0.121 0.000 0.943 426 S CB 0.774 64.037 63.200 0.105 0.000 0.893 426 S HN 0.164 nan 8.310 nan 0.000 0.490 427 D N 1.149 121.643 120.400 0.156 0.000 2.341 427 D HA 0.383 5.027 4.640 0.005 0.000 0.245 427 D C 0.721 177.121 176.300 0.167 0.000 1.106 427 D CA -0.368 53.721 54.000 0.147 0.000 0.905 427 D CB 0.936 41.818 40.800 0.136 0.000 1.202 427 D HN 0.033 nan 8.370 nan 0.000 0.426 428 L N 2.247 123.499 121.223 0.049 0.000 2.478 428 L HA 0.240 4.583 4.340 0.005 0.000 0.223 428 L C 1.559 178.100 176.870 -0.547 0.000 1.140 428 L CA 0.909 55.655 54.840 -0.155 0.000 0.842 428 L CB -1.083 40.972 42.059 -0.007 0.000 0.953 428 L HN 0.756 nan 8.230 nan 0.000 0.452 429 G N -0.448 108.247 108.800 -0.175 0.000 2.915 429 G HA2 -0.213 3.751 3.960 0.005 0.000 0.337 429 G HA3 -0.213 3.751 3.960 0.005 0.000 0.337 429 G C -2.552 172.321 174.900 -0.045 0.000 1.477 429 G CA -0.885 44.177 45.100 -0.064 0.000 0.916 429 G HN 0.079 nan 8.290 nan 0.000 0.550 430 P HA 0.349 nan 4.420 nan 0.000 0.268 430 P C 0.042 177.374 177.300 0.053 0.000 1.205 430 P CA 0.178 63.307 63.100 0.048 0.000 0.771 430 P CB 0.732 32.467 31.700 0.058 0.000 0.858 431 N N -1.036 117.712 118.700 0.081 0.000 3.046 431 N HA 0.357 5.100 4.740 0.005 0.000 0.243 431 N C 0.839 176.388 175.510 0.066 0.000 1.452 431 N CA -0.986 52.127 53.050 0.106 0.000 0.882 431 N CB -0.180 38.436 38.487 0.216 0.000 1.425 431 N HN 0.190 nan 8.380 nan 0.000 0.517 432 G N -1.390 107.403 108.800 -0.011 0.000 2.535 432 G HA2 -0.176 3.787 3.960 0.005 0.000 0.218 432 G HA3 -0.176 3.787 3.960 0.005 0.000 0.218 432 G C 0.314 175.043 174.900 -0.285 0.000 1.122 432 G CA 0.790 45.789 45.100 -0.168 0.000 0.769 432 G HN 0.759 nan 8.290 nan 0.000 0.549 433 H N -1.306 117.742 119.070 -0.035 0.000 2.652 433 H HA 0.331 4.878 4.556 -0.015 0.000 0.274 433 H C 2.015 177.362 175.328 0.032 0.000 1.021 433 H CA 0.010 56.009 56.048 -0.082 0.000 1.187 433 H CB 0.744 30.329 29.762 -0.295 0.000 1.505 433 H HN 0.304 nan 8.280 nan 0.000 0.530 434 G N 0.884 109.778 108.800 0.157 0.000 2.187 434 G HA2 -0.368 3.595 3.960 0.005 0.000 0.261 434 G HA3 -0.368 3.595 3.960 0.005 0.000 0.261 434 G C -0.264 174.745 174.900 0.183 0.000 1.000 434 G CA 0.395 45.578 45.100 0.138 0.000 0.718 434 G HN 0.501 nan 8.290 nan 0.000 0.519 435 Y N 1.459 121.829 120.300 0.117 0.000 2.313 435 Y HA 0.694 5.234 4.550 -0.017 0.000 0.332 435 Y C 0.524 176.486 175.900 0.104 0.000 1.071 435 Y CA -0.979 57.184 58.100 0.106 0.000 1.169 435 Y CB 0.670 39.209 38.460 0.132 0.000 1.192 435 Y HN 0.174 nan 8.280 nan 0.000 0.487 436 R N 5.007 125.257 120.500 -0.416 0.000 2.837 436 R HA 0.594 4.938 4.340 0.005 0.000 0.271 436 R C -0.945 175.135 176.300 -0.367 0.000 0.993 436 R CA -1.104 54.847 56.100 -0.248 0.000 0.931 436 R CB 2.049 32.286 30.300 -0.104 0.000 1.206 436 R HN 0.708 nan 8.270 nan 0.000 0.474 437 R N 0.466 120.889 120.500 -0.128 0.000 2.867 437 R HA 0.363 4.706 4.340 0.005 0.000 0.268 437 R C -0.304 176.038 176.300 0.070 0.000 1.014 437 R CA -1.168 54.910 56.100 -0.037 0.000 0.946 437 R CB 1.488 31.782 30.300 -0.010 0.000 1.208 437 R HN 0.483 nan 8.270 nan 0.000 0.477 438 E N 1.333 121.619 120.200 0.144 0.000 2.371 438 E HA 0.182 4.535 4.350 0.005 0.000 0.257 438 E C -0.937 175.715 176.600 0.086 0.000 1.134 438 E CA 0.132 56.584 56.400 0.087 0.000 0.919 438 E CB 0.769 30.493 29.700 0.040 0.000 1.025 438 E HN 0.489 nan 8.360 nan 0.000 0.438 439 E N 0.285 120.536 120.200 0.086 0.000 2.363 439 E HA 0.255 4.608 4.350 0.005 0.000 0.281 439 E C -1.102 175.570 176.600 0.120 0.000 0.953 439 E CA -0.170 56.292 56.400 0.104 0.000 0.778 439 E CB 0.827 30.605 29.700 0.130 0.000 1.220 439 E HN 0.480 nan 8.360 nan 0.000 0.431 440 S N 2.390 118.172 115.700 0.137 0.000 3.521 440 S HA -0.255 4.219 4.470 0.005 0.000 0.328 440 S C 1.058 175.721 174.600 0.105 0.000 1.165 440 S CA 1.251 59.579 58.200 0.213 0.000 0.941 440 S CB -1.230 62.172 63.200 0.338 0.000 0.951 440 S HN 0.710 nan 8.310 nan 0.000 0.539 441 M N 1.052 120.673 119.600 0.034 0.000 2.144 441 M HA -0.225 4.258 4.480 0.005 0.000 0.260 441 M C 2.292 178.566 176.300 -0.043 0.000 1.067 441 M CA 2.320 57.611 55.300 -0.016 0.000 1.095 441 M CB -0.511 32.051 32.600 -0.063 0.000 1.365 441 M HN 0.614 nan 8.290 nan 0.000 0.406 442 D N 1.223 121.588 120.400 -0.058 0.000 2.116 442 D HA -0.216 4.428 4.640 0.005 0.000 0.193 442 D C 1.387 177.686 176.300 -0.001 0.000 0.998 442 D CA 1.920 55.890 54.000 -0.050 0.000 0.836 442 D CB -0.849 39.931 40.800 -0.032 0.000 0.951 442 D HN 0.601 nan 8.370 nan 0.000 0.449 443 I N -3.196 117.402 120.570 0.047 0.000 3.956 443 I HA 0.162 4.336 4.170 0.005 0.000 0.333 443 I C 2.009 178.137 176.117 0.018 0.000 1.302 443 I CA -0.136 61.179 61.300 0.025 0.000 1.122 443 I CB -0.054 37.955 38.000 0.016 0.000 1.013 443 I HN -0.210 nan 8.210 nan 0.000 0.405 444 Q N 1.955 121.774 119.800 0.032 0.000 2.112 444 Q HA -0.143 4.200 4.340 0.005 0.000 0.206 444 Q C -0.286 175.734 176.000 0.035 0.000 0.987 444 Q CA 2.545 58.371 55.803 0.037 0.000 0.858 444 Q CB -1.254 27.506 28.738 0.037 0.000 0.905 444 Q HN 0.407 nan 8.270 nan 0.000 0.420 445 P HA -0.051 nan 4.420 nan 0.000 0.216 445 P C 0.924 178.253 177.300 0.049 0.000 1.153 445 P CA 1.904 65.023 63.100 0.032 0.000 0.844 445 P CB -0.331 31.378 31.700 0.016 0.000 0.787 446 A N 0.275 123.114 122.820 0.032 0.000 1.908 446 A HA -0.177 4.147 4.320 0.005 0.000 0.218 446 A C 2.320 179.942 177.584 0.062 0.000 1.181 446 A CA 2.362 54.420 52.037 0.036 0.000 0.627 446 A CB -1.667 17.322 19.000 -0.019 0.000 0.818 446 A HN 0.194 nan 8.150 nan 0.000 0.445 447 A N -0.405 122.437 122.820 0.037 0.000 1.841 447 A HA -0.240 4.083 4.320 0.005 0.000 0.216 447 A C 2.054 179.729 177.584 0.152 0.000 1.199 447 A CA 1.987 54.067 52.037 0.072 0.000 0.621 447 A CB -0.816 18.213 19.000 0.048 0.000 0.835 447 A HN 0.664 nan 8.150 nan 0.000 0.445 448 E N -0.524 119.744 120.200 0.114 0.000 2.070 448 E HA -0.267 4.086 4.350 0.005 0.000 0.197 448 E C 2.326 179.007 176.600 0.135 0.000 1.004 448 E CA 1.501 57.969 56.400 0.114 0.000 0.805 448 E CB -0.120 29.629 29.700 0.082 0.000 0.744 448 E HN 0.572 nan 8.360 nan 0.000 0.451 449 R N -0.557 120.030 120.500 0.145 0.000 2.070 449 R HA -0.152 4.192 4.340 0.005 0.000 0.232 449 R C 2.399 178.830 176.300 0.218 0.000 1.138 449 R CA 1.555 57.751 56.100 0.161 0.000 0.936 449 R CB -0.644 29.749 30.300 0.155 0.000 0.839 449 R HN 0.249 nan 8.270 nan 0.000 0.429 450 F N 1.516 121.532 119.950 0.109 0.000 2.087 450 F HA -0.285 4.245 4.527 0.005 0.000 0.299 450 F C 2.061 177.967 175.800 0.176 0.000 1.100 450 F CA 1.463 59.537 58.000 0.124 0.000 1.226 450 F CB -0.360 38.639 39.000 -0.003 0.000 0.983 450 F HN -0.040 nan 8.300 nan 0.000 0.479 451 L N 0.831 122.175 121.223 0.202 0.000 2.046 451 L HA -0.190 4.153 4.340 0.005 0.000 0.208 451 L C 2.464 179.399 176.870 0.108 0.000 1.077 451 L CA 2.031 56.957 54.840 0.144 0.000 0.747 451 L CB -1.182 40.984 42.059 0.179 0.000 0.896 451 L HN 0.221 nan 8.230 nan 0.000 0.432 452 K N -1.114 119.352 120.400 0.109 0.000 2.026 452 K HA -0.159 4.165 4.320 0.005 0.000 0.208 452 K C 1.948 178.602 176.600 0.090 0.000 1.048 452 K CA 1.454 57.797 56.287 0.092 0.000 0.929 452 K CB -0.140 32.412 32.500 0.088 0.000 0.713 452 K HN 0.355 nan 8.250 nan 0.000 0.439 453 A N 0.685 123.568 122.820 0.105 0.000 1.832 453 A HA -0.118 4.205 4.320 0.005 0.000 0.214 453 A C 2.011 179.680 177.584 0.140 0.000 1.204 453 A CA 1.266 53.375 52.037 0.119 0.000 0.606 453 A CB -1.078 18.020 19.000 0.164 0.000 0.849 453 A HN 0.458 nan 8.150 nan 0.000 0.445 454 F N 1.029 120.947 119.950 -0.055 0.000 2.111 454 F HA -0.261 4.268 4.527 0.005 0.000 0.300 454 F C 2.124 177.993 175.800 0.115 0.000 1.088 454 F CA 2.325 60.312 58.000 -0.023 0.000 1.243 454 F CB -0.218 38.530 39.000 -0.420 0.000 0.996 454 F HN 0.170 nan 8.300 nan 0.000 0.483 455 K N -0.139 120.299 120.400 0.063 0.000 2.360 455 K HA -0.181 4.142 4.320 0.005 0.000 0.201 455 K C 1.156 177.800 176.600 0.073 0.000 1.046 455 K CA 1.485 57.789 56.287 0.027 0.000 0.940 455 K CB -0.275 32.260 32.500 0.058 0.000 0.748 455 K HN 0.575 nan 8.250 nan 0.000 0.465 456 E N -0.915 119.320 120.200 0.058 0.000 2.685 456 E HA 0.113 4.466 4.350 0.005 0.000 0.208 456 E C 0.625 177.214 176.600 -0.019 0.000 0.996 456 E CA 0.253 56.676 56.400 0.038 0.000 1.054 456 E CB 0.545 30.262 29.700 0.027 0.000 1.075 456 E HN 0.187 nan 8.360 nan 0.000 0.460 457 G N 2.415 111.181 108.800 -0.057 0.000 2.216 457 G HA2 -0.429 3.534 3.960 0.005 0.000 0.269 457 G HA3 -0.429 3.534 3.960 0.005 0.000 0.269 457 G C 0.410 175.247 174.900 -0.105 0.000 0.981 457 G CA 1.260 46.242 45.100 -0.196 0.000 0.658 457 G HN 0.469 nan 8.290 nan 0.000 0.539 458 K N 0.992 121.369 120.400 -0.038 0.000 2.339 458 K HA 0.369 4.692 4.320 0.005 0.000 0.286 458 K C 0.487 177.097 176.600 0.016 0.000 1.050 458 K CA -0.353 55.925 56.287 -0.015 0.000 0.956 458 K CB 0.063 32.567 32.500 0.007 0.000 0.990 458 K HN 0.273 nan 8.250 nan 0.000 0.475 459 N N 2.840 121.523 118.700 -0.029 0.000 2.219 459 N HA -0.107 4.636 4.740 0.005 0.000 0.263 459 N C -0.816 174.694 175.510 0.001 0.000 1.269 459 N CA 0.427 53.424 53.050 -0.089 0.000 0.831 459 N CB 0.163 38.574 38.487 -0.126 0.000 1.059 459 N HN 0.501 nan 8.380 nan 0.000 0.475 460 Y N 0.654 121.035 120.300 0.135 0.000 2.316 460 Y HA 0.354 4.907 4.550 0.006 0.000 0.324 460 Y C 0.392 176.401 175.900 0.183 0.000 1.267 460 Y CA -1.397 56.801 58.100 0.163 0.000 1.311 460 Y CB 0.401 38.968 38.460 0.179 0.000 1.267 460 Y HN 0.343 nan 8.280 nan 0.000 0.516 461 D N 2.026 122.672 120.400 0.410 0.000 2.424 461 D HA -0.043 4.600 4.640 0.005 0.000 0.244 461 D C 0.857 177.409 176.300 0.420 0.000 1.134 461 D CA 0.049 54.224 54.000 0.292 0.000 0.881 461 D CB 1.159 42.093 40.800 0.224 0.000 1.191 461 D HN 0.870 nan 8.370 nan 0.000 0.445 462 K N 3.143 123.694 120.400 0.251 0.000 2.097 462 K HA -0.172 4.151 4.320 0.005 0.000 0.206 462 K C 1.530 178.288 176.600 0.263 0.000 1.049 462 K CA 1.232 57.676 56.287 0.261 0.000 0.933 462 K CB -0.048 32.523 32.500 0.118 0.000 0.717 462 K HN 0.426 nan 8.250 nan 0.000 0.442 463 A N 1.541 124.468 122.820 0.180 0.000 1.972 463 A HA -0.160 4.164 4.320 0.005 0.000 0.219 463 A C 1.576 179.225 177.584 0.108 0.000 1.169 463 A CA 1.837 53.944 52.037 0.118 0.000 0.635 463 A CB -0.342 18.701 19.000 0.072 0.000 0.810 463 A HN 0.404 nan 8.150 nan 0.000 0.446 464 D N -1.326 119.171 120.400 0.161 0.000 2.162 464 D HA -0.060 4.583 4.640 0.005 0.000 0.203 464 D C 1.571 177.861 176.300 -0.018 0.000 0.967 464 D CA 0.742 54.801 54.000 0.099 0.000 0.840 464 D CB -0.411 40.505 40.800 0.194 0.000 0.972 464 D HN 0.457 nan 8.370 nan 0.000 0.482 465 F N 1.956 121.872 119.950 -0.057 0.000 2.095 465 F HA -0.195 4.335 4.527 0.006 0.000 0.298 465 F C 2.248 177.934 175.800 -0.190 0.000 1.104 465 F CA 1.617 59.470 58.000 -0.245 0.000 1.232 465 F CB 0.079 39.087 39.000 0.014 0.000 0.987 465 F HN -0.116 nan 8.300 nan 0.000 0.475 466 E N -0.916 119.370 120.200 0.144 0.000 2.106 466 E HA -0.178 4.175 4.350 0.005 0.000 0.192 466 E C 2.121 178.686 176.600 -0.058 0.000 0.984 466 E CA 1.688 58.127 56.400 0.065 0.000 0.806 466 E CB -0.245 29.520 29.700 0.109 0.000 0.750 466 E HN 0.342 nan 8.360 nan 0.000 0.458 467 T N 1.101 115.601 114.554 -0.090 0.000 2.720 467 T HA -0.149 4.204 4.350 0.005 0.000 0.268 467 T C 1.823 176.387 174.700 -0.226 0.000 1.037 467 T CA 0.908 62.945 62.100 -0.104 0.000 1.144 467 T CB -0.135 68.675 68.868 -0.096 0.000 0.864 467 T HN 0.094 nan 8.240 nan 0.000 0.444 468 L N 0.402 121.343 121.223 -0.471 0.000 2.044 468 L HA -0.091 4.253 4.340 0.005 0.000 0.205 468 L C 2.887 179.090 176.870 -1.111 0.000 1.075 468 L CA 1.308 55.616 54.840 -0.886 0.000 0.747 468 L CB -0.581 40.880 42.059 -0.997 0.000 0.903 468 L HN 0.264 nan 8.230 nan 0.000 0.435 469 Q N -0.492 118.875 119.800 -0.721 0.000 2.062 469 Q HA -0.317 4.026 4.340 0.005 0.000 0.209 469 Q C 2.239 178.083 176.000 -0.260 0.000 0.996 469 Q CA 2.484 58.044 55.803 -0.405 0.000 0.859 469 Q CB -0.374 28.229 28.738 -0.224 0.000 0.920 469 Q HN 0.474 nan 8.270 nan 0.000 0.415 470 Y N 0.669 120.801 120.300 -0.279 0.000 2.165 470 Y HA -0.268 4.285 4.550 0.005 0.000 0.286 470 Y C 2.184 177.974 175.900 -0.184 0.000 1.155 470 Y CA 2.168 60.165 58.100 -0.173 0.000 1.164 470 Y CB -0.617 37.765 38.460 -0.130 0.000 0.978 470 Y HN 0.095 nan 8.280 nan 0.000 0.513 471 T N 1.088 115.399 114.554 -0.406 0.000 2.674 471 T HA -0.179 4.175 4.350 0.005 0.000 0.265 471 T C 1.541 176.040 174.700 -0.335 0.000 1.039 471 T CA 1.859 63.703 62.100 -0.427 0.000 1.150 471 T CB -0.682 67.928 68.868 -0.429 0.000 0.864 471 T HN 0.276 nan 8.240 nan 0.000 0.427 472 F N 1.564 121.338 119.950 -0.293 0.000 2.126 472 F HA -0.023 4.507 4.527 0.004 0.000 0.299 472 F C 2.522 178.167 175.800 -0.258 0.000 1.096 472 F CA 0.414 58.235 58.000 -0.299 0.000 1.255 472 F CB -1.085 37.744 39.000 -0.286 0.000 0.997 472 F HN 0.256 nan 8.300 nan 0.000 0.479 473 E N 0.058 120.210 120.200 -0.080 0.000 2.077 473 E HA -0.261 4.092 4.350 0.005 0.000 0.193 473 E C 2.421 178.940 176.600 -0.134 0.000 0.989 473 E CA 1.140 57.481 56.400 -0.097 0.000 0.800 473 E CB -0.026 29.615 29.700 -0.099 0.000 0.746 473 E HN 0.126 nan 8.360 nan 0.000 0.452 474 R N 0.183 120.529 120.500 -0.257 0.000 2.092 474 R HA -0.049 4.294 4.340 0.005 0.000 0.231 474 R C 2.226 178.503 176.300 -0.039 0.000 1.119 474 R CA 1.360 57.330 56.100 -0.216 0.000 0.970 474 R CB -0.150 29.881 30.300 -0.447 0.000 0.864 474 R HN 0.197 nan 8.270 nan 0.000 0.440 475 M N -0.036 119.538 119.600 -0.043 0.000 2.159 475 M HA -0.157 4.326 4.480 0.005 0.000 0.263 475 M C 2.001 178.339 176.300 0.063 0.000 1.063 475 M CA 1.787 57.098 55.300 0.019 0.000 1.110 475 M CB -0.155 32.200 32.600 -0.410 0.000 1.374 475 M HN 0.046 nan 8.290 nan 0.000 0.411 476 K N 0.279 120.664 120.400 -0.027 0.000 2.057 476 K HA -0.137 4.187 4.320 0.005 0.000 0.206 476 K C 1.835 178.459 176.600 0.039 0.000 1.050 476 K CA 1.393 57.679 56.287 -0.002 0.000 0.935 476 K CB -0.135 32.345 32.500 -0.033 0.000 0.715 476 K HN 0.414 nan 8.250 nan 0.000 0.439 477 E N 0.478 120.692 120.200 0.023 0.000 2.051 477 E HA -0.150 4.203 4.350 0.005 0.000 0.192 477 E C 2.127 178.756 176.600 0.048 0.000 0.991 477 E CA 1.405 57.819 56.400 0.023 0.000 0.799 477 E CB -0.011 29.692 29.700 0.006 0.000 0.748 477 E HN 0.131 nan 8.360 nan 0.000 0.449 478 S N 0.812 116.571 115.700 0.099 0.000 2.356 478 S HA -0.182 4.292 4.470 0.005 0.000 0.223 478 S C 2.175 176.822 174.600 0.080 0.000 1.032 478 S CA 0.990 59.258 58.200 0.113 0.000 1.005 478 S CB -0.306 63.026 63.200 0.220 0.000 0.867 478 S HN 0.407 nan 8.310 nan 0.000 0.449 479 A N 2.191 125.121 122.820 0.183 0.000 1.883 479 A HA -0.192 4.131 4.320 0.005 0.000 0.217 479 A C 1.820 179.403 177.584 -0.002 0.000 1.186 479 A CA 1.855 53.962 52.037 0.117 0.000 0.624 479 A CB -0.701 18.466 19.000 0.278 0.000 0.822 479 A HN 0.381 nan 8.150 nan 0.000 0.444 480 D N -0.220 120.192 120.400 0.019 0.000 2.149 480 D HA -0.046 4.597 4.640 0.005 0.000 0.201 480 D C 1.900 178.181 176.300 -0.031 0.000 0.972 480 D CA 0.925 54.923 54.000 -0.005 0.000 0.835 480 D CB -0.291 40.515 40.800 0.010 0.000 0.966 480 D HN 0.530 nan 8.370 nan 0.000 0.476 481 I N 0.671 121.222 120.570 -0.031 0.000 2.252 481 I HA -0.217 3.956 4.170 0.005 0.000 0.245 481 I C 2.424 178.491 176.117 -0.084 0.000 1.102 481 I CA 0.656 61.928 61.300 -0.046 0.000 1.385 481 I CB -0.123 37.857 38.000 -0.034 0.000 1.064 481 I HN -0.037 nan 8.210 nan 0.000 0.414 482 L N 0.196 121.346 121.223 -0.121 0.000 2.083 482 L HA -0.221 4.123 4.340 0.005 0.000 0.209 482 L C 2.543 179.300 176.870 -0.188 0.000 1.083 482 L CA 1.261 55.986 54.840 -0.191 0.000 0.752 482 L CB -0.441 41.426 42.059 -0.320 0.000 0.899 482 L HN 0.286 nan 8.230 nan 0.000 0.433 483 L N -1.068 120.052 121.223 -0.171 0.000 2.127 483 L HA -0.218 4.125 4.340 0.005 0.000 0.211 483 L C 2.124 178.932 176.870 -0.104 0.000 1.089 483 L CA 1.031 55.776 54.840 -0.159 0.000 0.757 483 L CB -0.215 41.765 42.059 -0.132 0.000 0.899 483 L HN 0.370 nan 8.230 nan 0.000 0.434 484 M N -1.286 118.265 119.600 -0.081 0.000 2.371 484 M HA 0.099 4.582 4.480 0.005 0.000 0.246 484 M C 0.469 176.732 176.300 -0.063 0.000 1.103 484 M CA 0.071 55.336 55.300 -0.058 0.000 1.010 484 M CB -0.787 31.790 32.600 -0.039 0.000 1.457 484 M HN 0.126 nan 8.290 nan 0.000 0.486 485 N N 1.840 120.491 118.700 -0.083 0.000 2.497 485 N HA 0.028 4.771 4.740 0.005 0.000 0.268 485 N C 0.482 175.946 175.510 -0.076 0.000 1.171 485 N CA 0.733 53.735 53.050 -0.081 0.000 0.948 485 N CB 1.204 39.631 38.487 -0.100 0.000 1.069 485 N HN 0.216 nan 8.380 nan 0.000 0.460 486 T N -0.360 114.156 114.554 -0.064 0.000 3.084 486 T HA 0.112 4.465 4.350 0.005 0.000 0.270 486 T C 1.103 175.767 174.700 -0.059 0.000 1.008 486 T CA -0.290 61.775 62.100 -0.058 0.000 0.900 486 T CB 0.164 69.005 68.868 -0.045 0.000 1.084 486 T HN 0.617 nan 8.240 nan 0.000 0.538 487 E N 1.745 121.905 120.200 -0.066 0.000 2.152 487 E HA -0.051 4.302 4.350 0.005 0.000 0.192 487 E C 0.487 177.042 176.600 -0.076 0.000 0.983 487 E CA 0.526 56.886 56.400 -0.066 0.000 0.818 487 E CB 0.193 29.854 29.700 -0.066 0.000 0.758 487 E HN 0.388 nan 8.360 nan 0.000 0.467 488 N N 0.215 118.860 118.700 -0.091 0.000 2.750 488 N HA 0.092 4.835 4.740 0.005 0.000 0.253 488 N C -0.346 175.100 175.510 -0.106 0.000 1.408 488 N CA -0.135 52.852 53.050 -0.105 0.000 0.780 488 N CB 0.645 39.056 38.487 -0.125 0.000 1.191 488 N HN -0.025 nan 8.380 nan 0.000 0.511 489 K N 0.627 120.974 120.400 -0.088 0.000 2.063 489 K HA -0.075 4.249 4.320 0.005 0.000 0.208 489 K C -0.993 175.556 176.600 -0.085 0.000 1.048 489 K CA 1.442 57.681 56.287 -0.080 0.000 0.928 489 K CB -0.455 32.009 32.500 -0.060 0.000 0.713 489 K HN 0.348 nan 8.250 nan 0.000 0.442 490 P HA -0.198 nan 4.420 nan 0.000 0.216 490 P C 1.401 178.633 177.300 -0.113 0.000 1.153 490 P CA 0.939 63.980 63.100 -0.098 0.000 0.858 490 P CB 0.049 31.674 31.700 -0.124 0.000 0.789 491 L N -0.757 120.381 121.223 -0.140 0.000 1.989 491 L HA -0.179 4.165 4.340 0.005 0.000 0.211 491 L C 2.055 178.838 176.870 -0.145 0.000 1.071 491 L CA 2.069 56.816 54.840 -0.154 0.000 0.749 491 L CB -1.245 40.710 42.059 -0.174 0.000 0.890 491 L HN -0.145 nan 8.230 nan 0.000 0.431 492 I N -0.897 119.589 120.570 -0.140 0.000 2.226 492 I HA -0.223 3.951 4.170 0.005 0.000 0.245 492 I C 2.605 178.654 176.117 -0.113 0.000 1.100 492 I CA 1.226 62.437 61.300 -0.150 0.000 1.374 492 I CB -1.524 36.391 38.000 -0.142 0.000 1.057 492 I HN 0.134 nan 8.210 nan 0.000 0.413 493 V N 1.100 120.969 119.914 -0.076 0.000 2.332 493 V HA -0.274 3.849 4.120 0.005 0.000 0.248 493 V C 2.472 178.562 176.094 -0.006 0.000 1.055 493 V CA 1.780 64.060 62.300 -0.033 0.000 1.038 493 V CB -0.801 31.012 31.823 -0.016 0.000 0.651 493 V HN 0.437 nan 8.190 nan 0.000 0.450 494 E N 0.387 120.571 120.200 -0.027 0.000 2.051 494 E HA -0.192 4.161 4.350 0.005 0.000 0.192 494 E C 2.047 178.624 176.600 -0.038 0.000 0.991 494 E CA 1.892 58.279 56.400 -0.021 0.000 0.799 494 E CB -0.229 29.427 29.700 -0.073 0.000 0.748 494 E HN 0.826 nan 8.360 nan 0.000 0.449 495 I N -1.880 118.647 120.570 -0.072 0.000 3.793 495 I HA 0.088 4.261 4.170 0.005 0.000 0.315 495 I C 1.723 177.886 176.117 0.076 0.000 1.275 495 I CA 0.254 61.552 61.300 -0.002 0.000 1.214 495 I CB 0.071 37.986 38.000 -0.142 0.000 1.018 495 I HN -0.147 nan 8.210 nan 0.000 0.439 496 T N 2.852 117.397 114.554 -0.014 0.000 2.665 496 T HA -0.079 4.274 4.350 0.005 0.000 0.268 496 T C -0.318 174.334 174.700 -0.079 0.000 1.035 496 T CA 2.324 64.348 62.100 -0.128 0.000 1.151 496 T CB -1.132 67.666 68.868 -0.117 0.000 0.862 496 T HN 0.355 nan 8.240 nan 0.000 0.438 497 P HA -0.098 nan 4.420 nan 0.000 0.215 497 P C 1.289 178.538 177.300 -0.084 0.000 1.153 497 P CA 1.021 64.079 63.100 -0.070 0.000 0.853 497 P CB -0.163 31.335 31.700 -0.336 0.000 0.788 498 W N -0.872 120.450 121.300 0.035 0.000 2.388 498 W HA -0.066 4.597 4.660 0.005 0.000 0.294 498 W C 1.962 178.618 176.519 0.228 0.000 1.212 498 W CA 0.685 58.111 57.345 0.136 0.000 1.271 498 W CB -0.958 28.616 29.460 0.189 0.000 1.126 498 W HN -0.196 nan 8.180 nan 0.000 0.535 499 V N -0.193 119.861 119.914 0.233 0.000 2.407 499 V HA -0.303 3.820 4.120 0.005 0.000 0.248 499 V C 2.234 178.409 176.094 0.136 0.000 1.055 499 V CA 1.779 64.094 62.300 0.024 0.000 1.049 499 V CB -1.012 30.584 31.823 -0.377 0.000 0.662 499 V HN 0.137 nan 8.190 nan 0.000 0.455 500 H N -0.389 118.737 119.070 0.093 0.000 2.353 500 H HA -0.153 4.406 4.556 0.005 0.000 0.300 500 H C 2.361 177.720 175.328 0.052 0.000 1.090 500 H CA 2.074 58.151 56.048 0.048 0.000 1.327 500 H CB -0.119 29.643 29.762 0.001 0.000 1.383 500 H HN 0.415 nan 8.280 nan 0.000 0.508 501 Q N -0.006 119.905 119.800 0.185 0.000 2.172 501 Q HA -0.080 4.263 4.340 0.005 0.000 0.200 501 Q C 2.148 178.232 176.000 0.139 0.000 0.964 501 Q CA 0.908 56.761 55.803 0.084 0.000 0.855 501 Q CB -0.379 28.356 28.738 -0.005 0.000 0.918 501 Q HN 0.369 nan 8.270 nan 0.000 0.444 502 F N 0.570 120.583 119.950 0.106 0.000 2.146 502 F HA -0.066 4.464 4.527 0.005 0.000 0.298 502 F C 2.020 177.851 175.800 0.051 0.000 1.096 502 F CA 1.610 59.684 58.000 0.123 0.000 1.275 502 F CB -0.071 39.136 39.000 0.345 0.000 1.008 502 F HN 0.002 nan 8.300 nan 0.000 0.480 503 K N 0.587 121.089 120.400 0.171 0.000 2.026 503 K HA -0.163 4.160 4.320 0.005 0.000 0.208 503 K C 2.129 178.661 176.600 -0.113 0.000 1.048 503 K CA 1.877 58.165 56.287 0.002 0.000 0.929 503 K CB -0.414 32.143 32.500 0.095 0.000 0.713 503 K HN 0.389 nan 8.250 nan 0.000 0.439 504 L N 0.643 121.820 121.223 -0.076 0.000 2.079 504 L HA -0.205 4.138 4.340 0.005 0.000 0.210 504 L C 2.407 179.126 176.870 -0.252 0.000 1.081 504 L CA 1.656 56.405 54.840 -0.152 0.000 0.752 504 L CB -0.684 41.301 42.059 -0.122 0.000 0.896 504 L HN 0.341 nan 8.230 nan 0.000 0.433 505 T N -0.159 114.242 114.554 -0.255 0.000 2.746 505 T HA -0.195 4.158 4.350 0.005 0.000 0.267 505 T C 2.004 176.406 174.700 -0.496 0.000 1.039 505 T CA 1.372 63.264 62.100 -0.348 0.000 1.142 505 T CB -0.265 68.430 68.868 -0.289 0.000 0.866 505 T HN 0.470 nan 8.240 nan 0.000 0.444 506 A N 1.478 124.009 122.820 -0.482 0.000 1.933 506 A HA -0.130 4.193 4.320 0.005 0.000 0.218 506 A C 2.226 179.507 177.584 -0.506 0.000 1.175 506 A CA 1.548 53.281 52.037 -0.507 0.000 0.628 506 A CB -0.486 18.296 19.000 -0.364 0.000 0.814 506 A HN 0.567 nan 8.150 nan 0.000 0.444 507 E N -1.021 118.949 120.200 -0.383 0.000 2.047 507 E HA -0.190 4.164 4.350 0.005 0.000 0.191 507 E C 2.060 178.386 176.600 -0.456 0.000 0.987 507 E CA 1.262 57.453 56.400 -0.349 0.000 0.799 507 E CB -0.268 29.265 29.700 -0.278 0.000 0.752 507 E HN 0.712 nan 8.360 nan 0.000 0.449 508 M N 0.573 119.879 119.600 -0.490 0.000 2.082 508 M HA -0.165 4.319 4.480 0.005 0.000 0.258 508 M C 2.198 178.159 176.300 -0.565 0.000 1.069 508 M CA 2.218 57.211 55.300 -0.511 0.000 1.102 508 M CB -0.314 31.999 32.600 -0.478 0.000 1.336 508 M HN 0.166 nan 8.290 nan 0.000 0.404 509 G N -0.363 107.933 108.800 -0.840 0.000 2.418 509 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 509 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 509 G C 1.254 175.708 174.900 -0.743 0.000 1.158 509 G CA 0.985 45.346 45.100 -1.232 0.000 0.771 509 G HN 0.618 nan 8.290 nan 0.000 0.545 510 E N 0.242 120.120 120.200 -0.536 0.000 2.077 510 E HA -0.112 4.242 4.350 0.005 0.000 0.193 510 E C 2.466 178.986 176.600 -0.132 0.000 0.989 510 E CA 0.931 57.234 56.400 -0.161 0.000 0.800 510 E CB -0.016 29.616 29.700 -0.113 0.000 0.746 510 E HN 0.346 nan 8.360 nan 0.000 0.452 511 E N 0.456 120.521 120.200 -0.224 0.000 2.107 511 E HA -0.099 4.255 4.350 0.005 0.000 0.191 511 E C 2.355 178.882 176.600 -0.122 0.000 0.982 511 E CA 0.530 56.822 56.400 -0.180 0.000 0.809 511 E CB -0.162 29.351 29.700 -0.312 0.000 0.756 511 E HN 0.111 nan 8.360 nan 0.000 0.459 512 V N 1.720 121.549 119.914 -0.142 0.000 2.407 512 V HA -0.216 3.907 4.120 0.005 0.000 0.248 512 V C 2.447 178.564 176.094 0.039 0.000 1.055 512 V CA 1.264 63.549 62.300 -0.025 0.000 1.049 512 V CB -0.483 31.324 31.823 -0.026 0.000 0.662 512 V HN 0.212 nan 8.190 nan 0.000 0.455 513 L N -0.780 120.443 121.223 0.000 0.000 2.217 513 L HA -0.108 4.236 4.340 0.005 0.000 0.211 513 L C 2.456 179.513 176.870 0.311 0.000 1.107 513 L CA 1.257 56.141 54.840 0.074 0.000 0.783 513 L CB -0.478 41.424 42.059 -0.260 0.000 0.919 513 L HN 0.286 nan 8.230 nan 0.000 0.442 514 K N -0.202 120.327 120.400 0.216 0.000 2.217 514 K HA -0.065 4.258 4.320 0.005 0.000 0.202 514 K C 2.125 178.902 176.600 0.295 0.000 1.051 514 K CA 1.091 57.557 56.287 0.298 0.000 0.952 514 K CB 0.001 32.652 32.500 0.253 0.000 0.736 514 K HN 0.235 nan 8.250 nan 0.000 0.453 515 M N 0.031 119.724 119.600 0.156 0.000 2.175 515 M HA -0.157 4.327 4.480 0.005 0.000 0.264 515 M C 2.020 178.581 176.300 0.434 0.000 1.063 515 M CA 1.196 56.586 55.300 0.151 0.000 1.119 515 M CB -0.143 32.396 32.600 -0.102 0.000 1.377 515 M HN -0.075 nan 8.290 nan 0.000 0.415 516 V N 0.323 120.485 119.914 0.414 0.000 2.343 516 V HA -0.239 3.884 4.120 0.005 0.000 0.247 516 V C 1.520 177.913 176.094 0.499 0.000 1.051 516 V CA 1.723 64.326 62.300 0.505 0.000 1.036 516 V CB -0.640 31.411 31.823 0.381 0.000 0.654 516 V HN 0.464 nan 8.190 nan 0.000 0.451 517 E N 0.565 121.016 120.200 0.419 0.000 2.321 517 E HA 0.152 4.505 4.350 0.005 0.000 0.189 517 E C 1.140 177.947 176.600 0.345 0.000 1.125 517 E CA -0.131 56.453 56.400 0.308 0.000 1.005 517 E CB -0.236 29.614 29.700 0.251 0.000 1.140 517 E HN 0.604 nan 8.360 nan 0.000 0.457 518 G N 1.671 110.741 108.800 0.449 0.000 2.101 518 G HA2 -0.207 3.757 3.960 0.005 0.000 0.262 518 G HA3 -0.207 3.757 3.960 0.005 0.000 0.262 518 G C 0.943 176.073 174.900 0.384 0.000 1.041 518 G CA -0.208 45.209 45.100 0.528 0.000 1.002 518 G HN 0.241 nan 8.290 nan 0.000 0.403 519 R N 2.354 123.069 120.500 0.358 0.000 2.055 519 R HA -0.002 4.341 4.340 0.005 0.000 0.226 519 R C 0.798 177.222 176.300 0.206 0.000 1.135 519 R CA 1.470 57.683 56.100 0.187 0.000 0.959 519 R CB -0.307 29.996 30.300 0.004 0.000 0.854 519 R HN 0.811 nan 8.270 nan 0.000 0.431 520 N N -1.518 117.350 118.700 0.281 0.000 3.020 520 N HA 0.003 4.746 4.740 0.005 0.000 0.248 520 N C 0.000 175.677 175.510 0.278 0.000 1.480 520 N CA -0.706 52.490 53.050 0.244 0.000 0.874 520 N CB 0.925 39.513 38.487 0.168 0.000 1.433 520 N HN -0.159 nan 8.380 nan 0.000 0.530 521 E N -0.296 119.990 120.200 0.143 0.000 2.106 521 E HA -0.189 4.164 4.350 0.005 0.000 0.192 521 E C 1.136 177.815 176.600 0.133 0.000 0.984 521 E CA 1.439 57.839 56.400 0.000 0.000 0.806 521 E CB 0.033 29.504 29.700 -0.383 0.000 0.750 521 E HN 0.552 nan 8.360 nan 0.000 0.458 522 S N -0.382 115.399 115.700 0.136 0.000 2.335 522 S HA -0.215 4.258 4.470 0.005 0.000 0.216 522 S C 1.991 176.706 174.600 0.193 0.000 1.032 522 S CA 1.294 59.576 58.200 0.136 0.000 1.000 522 S CB -0.670 62.602 63.200 0.119 0.000 0.928 522 S HN 0.508 nan 8.310 nan 0.000 0.434 523 Y N 1.156 121.530 120.300 0.124 0.000 2.151 523 Y HA -0.209 4.344 4.550 0.005 0.000 0.284 523 Y C 1.984 177.978 175.900 0.156 0.000 1.166 523 Y CA 2.138 60.314 58.100 0.127 0.000 1.163 523 Y CB -0.906 37.633 38.460 0.132 0.000 0.974 523 Y HN 0.445 nan 8.280 nan 0.000 0.511 524 F N 0.039 120.034 119.950 0.075 0.000 2.091 524 F HA -0.298 4.232 4.527 0.005 0.000 0.299 524 F C 1.978 177.693 175.800 -0.142 0.000 1.103 524 F CA 2.075 60.056 58.000 -0.032 0.000 1.228 524 F CB -0.503 38.528 39.000 0.051 0.000 0.984 524 F HN 0.043 nan 8.300 nan 0.000 0.477 525 L N -0.200 121.092 121.223 0.115 0.000 2.093 525 L HA -0.181 4.162 4.340 0.005 0.000 0.208 525 L C 2.616 179.491 176.870 0.007 0.000 1.085 525 L CA 1.195 56.052 54.840 0.028 0.000 0.755 525 L CB -0.685 41.396 42.059 0.037 0.000 0.904 525 L HN 0.064 nan 8.230 nan 0.000 0.435 526 R N 0.122 120.591 120.500 -0.052 0.000 2.094 526 R HA -0.165 4.179 4.340 0.005 0.000 0.239 526 R C 2.381 178.593 176.300 -0.147 0.000 1.137 526 R CA 1.304 57.346 56.100 -0.097 0.000 0.943 526 R CB -0.220 30.008 30.300 -0.121 0.000 0.850 526 R HN 0.243 nan 8.270 nan 0.000 0.433 527 K N 0.021 120.245 120.400 -0.294 0.000 2.057 527 K HA -0.201 4.123 4.320 0.005 0.000 0.207 527 K C 1.995 178.482 176.600 -0.189 0.000 1.049 527 K CA 1.403 57.522 56.287 -0.279 0.000 0.931 527 K CB -0.665 31.580 32.500 -0.424 0.000 0.714 527 K HN 0.324 nan 8.250 nan 0.000 0.440 528 Y N 2.413 122.498 120.300 -0.359 0.000 2.181 528 Y HA -0.220 4.333 4.550 0.005 0.000 0.288 528 Y C 1.680 177.541 175.900 -0.067 0.000 1.146 528 Y CA 1.827 59.796 58.100 -0.218 0.000 1.164 528 Y CB -0.481 37.782 38.460 -0.329 0.000 0.982 528 Y HN 0.173 nan 8.280 nan 0.000 0.515 529 N N -1.338 117.336 118.700 -0.042 0.000 2.244 529 N HA -0.201 4.543 4.740 0.005 0.000 0.183 529 N C 1.804 177.255 175.510 -0.098 0.000 1.016 529 N CA 1.018 54.011 53.050 -0.094 0.000 0.866 529 N CB -0.357 38.143 38.487 0.022 0.000 0.980 529 N HN 0.532 nan 8.380 nan 0.000 0.430 530 H N 0.084 119.035 119.070 -0.198 0.000 2.357 530 H HA -0.030 4.529 4.556 0.006 0.000 0.301 530 H C 1.860 177.037 175.328 -0.251 0.000 1.082 530 H CA 0.863 56.793 56.048 -0.197 0.000 1.342 530 H CB 0.251 29.906 29.762 -0.178 0.000 1.389 530 H HN -0.003 nan 8.280 nan 0.000 0.511 531 V N 1.517 121.264 119.914 -0.278 0.000 2.332 531 V HA -0.261 3.862 4.120 0.005 0.000 0.248 531 V C 2.435 178.256 176.094 -0.455 0.000 1.055 531 V CA 1.678 63.713 62.300 -0.442 0.000 1.038 531 V CB -0.375 31.150 31.823 -0.497 0.000 0.651 531 V HN 0.390 nan 8.190 nan 0.000 0.450 532 K N 0.338 120.476 120.400 -0.436 0.000 2.063 532 K HA -0.132 4.191 4.320 0.005 0.000 0.208 532 K C 2.317 178.795 176.600 -0.203 0.000 1.048 532 K CA 1.651 57.734 56.287 -0.339 0.000 0.928 532 K CB -0.741 31.558 32.500 -0.334 0.000 0.713 532 K HN 0.490 nan 8.250 nan 0.000 0.442 533 A N 1.360 124.089 122.820 -0.153 0.000 1.933 533 A HA -0.118 4.205 4.320 0.005 0.000 0.218 533 A C 2.324 179.842 177.584 -0.111 0.000 1.175 533 A CA 1.197 53.181 52.037 -0.088 0.000 0.628 533 A CB -0.561 18.423 19.000 -0.027 0.000 0.814 533 A HN 0.177 nan 8.150 nan 0.000 0.444 534 L N -0.994 120.124 121.223 -0.174 0.000 2.072 534 L HA -0.225 4.119 4.340 0.005 0.000 0.205 534 L C 2.895 179.614 176.870 -0.251 0.000 1.079 534 L CA 1.362 56.066 54.840 -0.227 0.000 0.752 534 L CB -0.559 41.293 42.059 -0.344 0.000 0.906 534 L HN 0.478 nan 8.230 nan 0.000 0.436 535 Q N -0.513 119.110 119.800 -0.296 0.000 2.077 535 Q HA -0.321 4.023 4.340 0.005 0.000 0.206 535 Q C 2.250 178.124 176.000 -0.210 0.000 0.989 535 Q CA 1.875 57.480 55.803 -0.330 0.000 0.853 535 Q CB -0.174 28.384 28.738 -0.300 0.000 0.907 535 Q HN 0.351 nan 8.270 nan 0.000 0.418 536 Q N 0.508 120.278 119.800 -0.051 0.000 2.170 536 Q HA -0.159 4.184 4.340 0.005 0.000 0.203 536 Q C 1.847 177.887 176.000 0.067 0.000 0.976 536 Q CA 1.402 57.259 55.803 0.090 0.000 0.858 536 Q CB 0.086 28.851 28.738 0.046 0.000 0.907 536 Q HN 0.334 nan 8.270 nan 0.000 0.433 537 Q N -0.961 118.821 119.800 -0.028 0.000 2.119 537 Q HA -0.130 4.214 4.340 0.005 0.000 0.201 537 Q C 1.984 177.989 176.000 0.009 0.000 0.972 537 Q CA 1.392 57.188 55.803 -0.011 0.000 0.847 537 Q CB -0.025 28.668 28.738 -0.074 0.000 0.903 537 Q HN 0.497 nan 8.270 nan 0.000 0.433 538 M N -0.772 118.757 119.600 -0.118 0.000 2.117 538 M HA -0.173 4.310 4.480 0.005 0.000 0.262 538 M C 1.779 177.994 176.300 -0.142 0.000 1.065 538 M CA 1.568 56.750 55.300 -0.196 0.000 1.114 538 M CB -0.377 32.002 32.600 -0.370 0.000 1.361 538 M HN 0.203 nan 8.290 nan 0.000 0.408 539 F N -0.939 118.992 119.950 -0.031 0.000 2.146 539 F HA -0.270 4.260 4.527 0.004 0.000 0.298 539 F C 2.538 178.335 175.800 -0.006 0.000 1.096 539 F CA 1.138 59.122 58.000 -0.025 0.000 1.275 539 F CB -0.511 38.476 39.000 -0.022 0.000 1.008 539 F HN 0.068 nan 8.300 nan 0.000 0.480 540 Y N 1.150 121.511 120.300 0.102 0.000 2.128 540 Y HA -0.284 4.270 4.550 0.006 0.000 0.284 540 Y C 2.136 178.027 175.900 -0.015 0.000 1.154 540 Y CA 1.635 59.749 58.100 0.023 0.000 1.149 540 Y CB -0.612 37.841 38.460 -0.012 0.000 0.976 540 Y HN -0.004 nan 8.280 nan 0.000 0.505 541 I N 0.106 120.650 120.570 -0.043 0.000 2.226 541 I HA -0.289 3.885 4.170 0.005 0.000 0.245 541 I C 2.079 178.074 176.117 -0.203 0.000 1.100 541 I CA 1.947 63.145 61.300 -0.170 0.000 1.374 541 I CB -0.490 37.458 38.000 -0.086 0.000 1.057 541 I HN 0.250 nan 8.210 nan 0.000 0.413 542 D N 0.230 120.562 120.400 -0.115 0.000 2.178 542 D HA -0.183 4.461 4.640 0.005 0.000 0.201 542 D C 2.173 178.429 176.300 -0.073 0.000 0.980 542 D CA 1.053 55.005 54.000 -0.080 0.000 0.842 542 D CB 0.174 40.990 40.800 0.026 0.000 0.948 542 D HN 0.271 nan 8.370 nan 0.000 0.472 543 Q N -1.075 118.671 119.800 -0.090 0.000 2.389 543 Q HA 0.016 4.359 4.340 0.005 0.000 0.204 543 Q C 1.782 177.670 176.000 -0.187 0.000 0.944 543 Q CA 1.369 57.105 55.803 -0.112 0.000 0.908 543 Q CB 0.510 29.194 28.738 -0.090 0.000 1.002 543 Q HN 0.493 nan 8.270 nan 0.000 0.493 544 T N -3.778 110.596 114.554 -0.300 0.000 2.987 544 T HA 0.193 4.547 4.350 0.005 0.000 0.248 544 T C 1.084 175.646 174.700 -0.230 0.000 0.997 544 T CA -0.227 61.677 62.100 -0.326 0.000 1.013 544 T CB 0.290 68.796 68.868 -0.603 0.000 1.077 544 T HN -0.104 nan 8.240 nan 0.000 0.483 545 S N 2.642 118.203 115.700 -0.231 0.000 2.616 545 S HA 0.490 4.963 4.470 0.005 0.000 0.277 545 S C 0.251 174.754 174.600 -0.162 0.000 1.234 545 S CA -0.447 57.642 58.200 -0.185 0.000 1.028 545 S CB 0.760 63.821 63.200 -0.232 0.000 0.988 545 S HN 0.579 nan 8.310 nan 0.000 0.522 546 N N 1.589 120.233 118.700 -0.094 0.000 2.725 546 N HA -0.163 4.580 4.740 0.005 0.000 0.251 546 N C -0.922 174.597 175.510 0.015 0.000 1.031 546 N CA 0.393 53.439 53.050 -0.006 0.000 0.720 546 N CB -0.796 37.659 38.487 -0.054 0.000 0.930 546 N HN 0.459 nan 8.380 nan 0.000 0.543 547 Q N 0.773 120.573 119.800 -0.000 0.000 2.304 547 Q HA 0.351 4.694 4.340 0.005 0.000 0.260 547 Q C 0.323 176.344 176.000 0.034 0.000 0.965 547 Q CA 0.086 55.889 55.803 0.000 0.000 0.898 547 Q CB 0.825 29.546 28.738 -0.028 0.000 1.196 547 Q HN 0.776 nan 8.270 nan 0.000 0.402 548 N N 0.230 118.951 118.700 0.034 0.000 2.598 548 N HA 0.365 5.108 4.740 0.005 0.000 0.263 548 N C -2.647 172.823 175.510 -0.067 0.000 1.254 548 N CA -1.305 51.770 53.050 0.042 0.000 0.863 548 N CB 1.253 39.841 38.487 0.168 0.000 1.586 548 N HN -0.039 nan 8.380 nan 0.000 0.491 549 P HA -0.052 nan 4.420 nan 0.000 0.228 549 P C -0.072 176.947 177.300 -0.468 0.000 1.151 549 P CA 1.313 64.106 63.100 -0.512 0.000 0.770 549 P CB -0.061 31.102 31.700 -0.894 0.000 0.786 550 Y N -0.900 119.424 120.300 0.040 0.000 2.447 550 Y HA 0.245 4.800 4.550 0.007 0.000 0.286 550 Y C 0.878 176.813 175.900 0.058 0.000 1.153 550 Y CA 0.195 58.321 58.100 0.043 0.000 1.241 550 Y CB -0.464 38.024 38.460 0.047 0.000 1.284 550 Y HN -0.206 nan 8.280 nan 0.000 0.520 551 Q N 1.162 121.109 119.800 0.244 0.000 3.244 551 Q HA 0.315 4.658 4.340 0.005 0.000 0.249 551 Q C -2.894 173.200 176.000 0.156 0.000 0.951 551 Q CA -2.088 53.823 55.803 0.180 0.000 0.740 551 Q CB 1.464 30.319 28.738 0.194 0.000 1.334 551 Q HN 0.061 nan 8.270 nan 0.000 0.448 552 P HA 0.441 nan 4.420 nan 0.000 0.275 552 P C 0.435 177.762 177.300 0.045 0.000 1.228 552 P CA 0.630 63.767 63.100 0.062 0.000 0.786 552 P CB 1.434 33.143 31.700 0.016 0.000 0.927 553 G N 0.553 109.352 108.800 -0.002 0.000 2.447 553 G HA2 0.023 3.986 3.960 0.005 0.000 0.220 553 G HA3 0.023 3.986 3.960 0.005 0.000 0.220 553 G C -1.662 173.132 174.900 -0.176 0.000 1.261 553 G CA -0.447 44.602 45.100 -0.086 0.000 1.000 553 G HN 0.506 nan 8.290 nan 0.000 0.515 554 V N 1.689 121.444 119.914 -0.265 0.000 2.532 554 V HA 0.581 4.704 4.120 0.005 0.000 0.294 554 V C -0.461 175.478 176.094 -0.258 0.000 1.036 554 V CA -0.969 61.014 62.300 -0.527 0.000 0.876 554 V CB 1.584 32.904 31.823 -0.838 0.000 1.012 554 V HN 0.742 nan 8.190 nan 0.000 0.432 555 K N 2.137 122.486 120.400 -0.084 0.000 2.259 555 K HA 0.845 5.168 4.320 0.005 0.000 0.252 555 K C -0.526 176.070 176.600 -0.008 0.000 0.936 555 K CA -0.569 55.652 56.287 -0.110 0.000 0.810 555 K CB 2.721 35.065 32.500 -0.260 0.000 1.143 555 K HN 0.648 nan 8.250 nan 0.000 0.427 556 T N -0.943 113.616 114.554 0.009 0.000 2.853 556 T HA 0.458 4.811 4.350 0.005 0.000 0.311 556 T C -0.922 173.829 174.700 0.084 0.000 1.307 556 T CA 0.343 62.511 62.100 0.112 0.000 1.019 556 T CB 1.027 70.064 68.868 0.281 0.000 1.264 556 T HN 0.688 nan 8.240 nan 0.000 0.497 557 A N 1.475 124.378 122.820 0.138 0.000 2.748 557 A HA -0.182 4.141 4.320 0.005 0.000 0.297 557 A C 1.367 178.995 177.584 0.073 0.000 1.508 557 A CA 2.246 54.356 52.037 0.123 0.000 0.799 557 A CB -2.689 16.348 19.000 0.061 0.000 1.011 557 A HN 1.603 nan 8.150 nan 0.000 0.500 558 T N -3.044 111.563 114.554 0.088 0.000 3.043 558 T HA 0.016 4.370 4.350 0.005 0.000 0.263 558 T C 1.636 176.404 174.700 0.113 0.000 1.094 558 T CA 1.214 63.371 62.100 0.095 0.000 1.127 558 T CB -0.065 68.897 68.868 0.156 0.000 0.905 558 T HN 0.699 nan 8.240 nan 0.000 0.490 559 R N 0.358 120.933 120.500 0.126 0.000 2.062 559 R HA 0.082 4.426 4.340 0.005 0.000 0.229 559 R C 1.810 178.166 176.300 0.093 0.000 1.128 559 R CA 1.382 57.550 56.100 0.113 0.000 0.960 559 R CB -0.054 30.316 30.300 0.117 0.000 0.855 559 R HN 0.347 nan 8.270 nan 0.000 0.432 560 V N -0.672 119.297 119.914 0.092 0.000 2.996 560 V HA 0.058 4.182 4.120 0.005 0.000 0.235 560 V C 1.935 178.065 176.094 0.061 0.000 1.205 560 V CA 0.364 62.712 62.300 0.080 0.000 1.225 560 V CB 0.121 31.998 31.823 0.090 0.000 0.995 560 V HN 0.198 nan 8.190 nan 0.000 0.484 561 I N 0.465 121.062 120.570 0.044 0.000 2.233 561 I HA -0.139 4.034 4.170 0.005 0.000 0.243 561 I C 2.486 178.599 176.117 -0.008 0.000 1.093 561 I CA 1.402 62.711 61.300 0.015 0.000 1.380 561 I CB -0.159 37.812 38.000 -0.049 0.000 1.067 561 I HN 0.230 nan 8.210 nan 0.000 0.413 562 K N 1.374 121.760 120.400 -0.023 0.000 2.062 562 K HA -0.075 4.248 4.320 0.005 0.000 0.205 562 K C -0.775 175.812 176.600 -0.021 0.000 1.051 562 K CA 1.476 57.729 56.287 -0.057 0.000 0.941 562 K CB -1.291 31.172 32.500 -0.061 0.000 0.719 562 K HN 0.089 nan 8.250 nan 0.000 0.440 563 P HA -0.125 nan 4.420 nan 0.000 0.217 563 P C 1.297 178.635 177.300 0.063 0.000 1.150 563 P CA 0.917 64.045 63.100 0.047 0.000 0.832 563 P CB -0.007 31.730 31.700 0.062 0.000 0.787 564 L N -0.853 120.410 121.223 0.067 0.000 2.012 564 L HA -0.170 4.173 4.340 0.005 0.000 0.210 564 L C 2.178 179.105 176.870 0.095 0.000 1.073 564 L CA 1.894 56.794 54.840 0.099 0.000 0.748 564 L CB -0.890 41.228 42.059 0.099 0.000 0.891 564 L HN -0.148 nan 8.230 nan 0.000 0.431 565 I N -0.371 120.216 120.570 0.028 0.000 2.202 565 I HA -0.258 3.915 4.170 0.005 0.000 0.242 565 I C 2.059 178.193 176.117 0.028 0.000 1.091 565 I CA 1.280 62.563 61.300 -0.028 0.000 1.368 565 I CB -0.664 37.224 38.000 -0.187 0.000 1.058 565 I HN 0.283 nan 8.210 nan 0.000 0.410 566 D N 0.893 121.303 120.400 0.018 0.000 2.123 566 D HA -0.175 4.469 4.640 0.005 0.000 0.196 566 D C 2.370 178.771 176.300 0.170 0.000 0.992 566 D CA 1.398 55.442 54.000 0.073 0.000 0.833 566 D CB -0.193 40.632 40.800 0.042 0.000 0.954 566 D HN 0.255 nan 8.370 nan 0.000 0.455 567 R N -0.194 120.390 120.500 0.141 0.000 2.075 567 R HA 0.039 4.383 4.340 0.005 0.000 0.226 567 R C 2.408 178.818 176.300 0.184 0.000 1.114 567 R CA 1.221 57.410 56.100 0.147 0.000 0.972 567 R CB -0.552 29.823 30.300 0.125 0.000 0.869 567 R HN 0.061 nan 8.270 nan 0.000 0.437 568 T N 0.993 115.679 114.554 0.219 0.000 2.699 568 T HA -0.209 4.145 4.350 0.005 0.000 0.268 568 T C 1.363 176.229 174.700 0.277 0.000 1.036 568 T CA 1.597 63.861 62.100 0.274 0.000 1.147 568 T CB -0.325 68.683 68.868 0.233 0.000 0.862 568 T HN 0.189 nan 8.240 nan 0.000 0.446 569 F N 1.973 121.977 119.950 0.089 0.000 2.113 569 F HA 0.100 4.630 4.527 0.005 0.000 0.297 569 F C 2.439 178.297 175.800 0.097 0.000 1.103 569 F CA 0.925 58.967 58.000 0.070 0.000 1.248 569 F CB -0.668 38.329 39.000 -0.006 0.000 0.999 569 F HN 0.132 nan 8.300 nan 0.000 0.475 570 A N -0.291 122.598 122.820 0.115 0.000 1.877 570 A HA -0.178 4.146 4.320 0.005 0.000 0.216 570 A C 2.197 179.714 177.584 -0.111 0.000 1.186 570 A CA 2.370 54.401 52.037 -0.011 0.000 0.620 570 A CB -1.480 17.573 19.000 0.088 0.000 0.822 570 A HN 0.449 nan 8.150 nan 0.000 0.443 571 T N -0.829 113.673 114.554 -0.086 0.000 2.708 571 T HA -0.139 4.214 4.350 0.005 0.000 0.266 571 T C 1.848 176.256 174.700 -0.486 0.000 1.037 571 T CA 1.572 63.484 62.100 -0.314 0.000 1.146 571 T CB -0.539 68.204 68.868 -0.208 0.000 0.865 571 T HN 0.184 nan 8.240 nan 0.000 0.435 572 V N 1.222 121.098 119.914 -0.062 0.000 2.515 572 V HA -0.110 4.013 4.120 0.005 0.000 0.250 572 V C 2.373 178.590 176.094 0.205 0.000 1.058 572 V CA 1.333 63.745 62.300 0.187 0.000 1.064 572 V CB -0.343 31.758 31.823 0.462 0.000 0.675 572 V HN 0.341 nan 8.190 nan 0.000 0.461 573 V N -0.009 119.906 119.914 0.001 0.000 2.379 573 V HA -0.199 3.924 4.120 0.005 0.000 0.245 573 V C 2.433 178.570 176.094 0.072 0.000 1.044 573 V CA 2.220 64.539 62.300 0.033 0.000 1.036 573 V CB -0.697 30.979 31.823 -0.245 0.000 0.664 573 V HN 0.563 nan 8.190 nan 0.000 0.453 574 K N -0.074 120.299 120.400 -0.045 0.000 2.020 574 K HA -0.222 4.102 4.320 0.005 0.000 0.212 574 K C 2.146 178.820 176.600 0.123 0.000 1.050 574 K CA 2.014 58.289 56.287 -0.021 0.000 0.929 574 K CB -0.285 32.127 32.500 -0.147 0.000 0.714 574 K HN 0.353 nan 8.250 nan 0.000 0.443 575 F N 0.288 120.260 119.950 0.037 0.000 2.161 575 F HA -0.143 4.387 4.527 0.006 0.000 0.300 575 F C 2.256 178.059 175.800 0.004 0.000 1.089 575 F CA 0.681 58.680 58.000 -0.002 0.000 1.282 575 F CB -1.086 37.912 39.000 -0.005 0.000 1.010 575 F HN 0.082 nan 8.300 nan 0.000 0.485 576 F N 1.048 121.049 119.950 0.084 0.000 2.206 576 F HA -0.146 4.384 4.527 0.005 0.000 0.298 576 F C 2.126 177.924 175.800 -0.003 0.000 1.090 576 F CA 1.198 59.168 58.000 -0.050 0.000 1.323 576 F CB -0.375 38.412 39.000 -0.355 0.000 1.028 576 F HN -0.175 nan 8.300 nan 0.000 0.492 577 N N 0.538 119.356 118.700 0.196 0.000 2.120 577 N HA -0.184 4.559 4.740 0.005 0.000 0.188 577 N C 1.775 177.233 175.510 -0.086 0.000 1.024 577 N CA 1.497 54.568 53.050 0.036 0.000 0.852 577 N CB -0.535 37.971 38.487 0.031 0.000 1.003 577 N HN 0.491 nan 8.380 nan 0.000 0.424 578 Q N 0.395 120.169 119.800 -0.043 0.000 2.050 578 Q HA -0.114 4.230 4.340 0.005 0.000 0.202 578 Q C 1.967 177.851 176.000 -0.193 0.000 0.980 578 Q CA 1.248 57.001 55.803 -0.083 0.000 0.840 578 Q CB -0.087 28.640 28.738 -0.019 0.000 0.898 578 Q HN 0.352 nan 8.270 nan 0.000 0.424 579 K N -0.133 120.095 120.400 -0.288 0.000 2.103 579 K HA -0.073 4.251 4.320 0.005 0.000 0.204 579 K C 0.775 176.927 176.600 -0.747 0.000 1.052 579 K CA 0.932 56.896 56.287 -0.538 0.000 0.945 579 K CB 0.220 32.323 32.500 -0.661 0.000 0.722 579 K HN 0.058 nan 8.250 nan 0.000 0.443 580 F N 0.693 120.348 119.950 -0.492 0.000 2.654 580 F HA 0.264 4.794 4.527 0.005 0.000 0.303 580 F C 0.289 175.896 175.800 -0.322 0.000 1.099 580 F CA -0.404 57.314 58.000 -0.471 0.000 1.270 580 F CB 0.179 38.712 39.000 -0.779 0.000 1.024 580 F HN 0.093 nan 8.300 nan 0.000 0.548 581 N N 0.859 119.462 118.700 -0.162 0.000 2.725 581 N HA -0.201 4.542 4.740 0.005 0.000 0.249 581 N C 0.036 175.393 175.510 -0.256 0.000 1.103 581 N CA 0.452 53.401 53.050 -0.168 0.000 0.707 581 N CB -0.590 37.843 38.487 -0.090 0.000 1.043 581 N HN 0.334 nan 8.380 nan 0.000 0.553 582 A N -0.395 122.285 122.820 -0.233 0.000 2.242 582 A HA 0.549 4.872 4.320 0.005 0.000 0.304 582 A C -0.046 177.264 177.584 -0.457 0.000 1.100 582 A CA -0.083 51.846 52.037 -0.181 0.000 0.860 582 A CB 0.355 19.423 19.000 0.113 0.000 1.168 582 A HN 0.523 nan 8.150 nan 0.000 0.503 583 H N -0.261 118.862 119.070 0.088 0.000 2.624 583 H HA 0.345 4.904 4.556 0.005 0.000 0.233 583 H C -0.939 174.426 175.328 0.062 0.000 1.376 583 H CA -0.324 55.766 56.048 0.071 0.000 1.137 583 H CB 0.037 29.833 29.762 0.057 0.000 1.867 583 H HN 0.388 nan 8.280 nan 0.000 0.547 584 L N 0.915 122.190 121.223 0.087 0.000 2.453 584 L HA 0.052 4.395 4.340 0.005 0.000 0.272 584 L C 0.602 177.538 176.870 0.110 0.000 1.182 584 L CA -0.172 54.662 54.840 -0.010 0.000 0.858 584 L CB 0.453 42.307 42.059 -0.342 0.000 1.120 584 L HN 0.412 nan 8.230 nan 0.000 0.474 585 D N 2.252 122.787 120.400 0.224 0.000 2.450 585 D HA 0.115 4.758 4.640 0.005 0.000 0.247 585 D C 0.382 176.864 176.300 0.304 0.000 1.162 585 D CA 0.253 54.408 54.000 0.258 0.000 0.879 585 D CB 1.507 42.470 40.800 0.273 0.000 1.163 585 D HN 0.599 nan 8.370 nan 0.000 0.472 586 A N 3.059 126.000 122.820 0.203 0.000 2.465 586 A HA 0.203 4.527 4.320 0.005 0.000 0.255 586 A C 0.857 178.598 177.584 0.261 0.000 1.274 586 A CA 0.070 52.189 52.037 0.136 0.000 0.920 586 A CB -0.194 18.828 19.000 0.037 0.000 1.033 586 A HN 0.569 nan 8.150 nan 0.000 0.516 587 T N -3.090 111.639 114.554 0.292 0.000 2.927 587 T HA 0.455 4.808 4.350 0.005 0.000 0.281 587 T C 0.777 175.635 174.700 0.264 0.000 0.998 587 T CA 0.489 62.737 62.100 0.247 0.000 1.019 587 T CB 1.438 70.404 68.868 0.164 0.000 1.061 587 T HN 0.324 nan 8.240 nan 0.000 0.518 588 T N -2.294 112.365 114.554 0.176 0.000 3.004 588 T HA 0.242 4.595 4.350 0.005 0.000 0.266 588 T C 0.438 175.233 174.700 0.159 0.000 0.986 588 T CA -0.378 61.766 62.100 0.073 0.000 0.902 588 T CB 0.022 68.901 68.868 0.018 0.000 1.118 588 T HN 0.607 nan 8.240 nan 0.000 0.522 589 D N 0.000 120.516 120.400 0.194 0.000 6.856 589 D HA 0.000 4.643 4.640 0.005 0.000 0.175 589 D CA 0.000 54.139 54.000 0.233 0.000 0.868 589 D CB 0.000 40.876 40.800 0.126 0.000 0.688 589 D HN 0.000 nan 8.370 nan 0.000 0.683