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 1m6v_1_F DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPXXX XAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.302 61.300 0.003 0.000 1.566 2 I CB 0.000 38.000 38.000 0.000 0.000 1.214 3 K N 3.974 124.378 120.400 0.007 0.000 2.300 3 K HA 0.544 4.864 4.320 0.000 0.000 0.264 3 K C -0.132 176.476 176.600 0.014 0.000 1.083 3 K CA -0.335 55.958 56.287 0.010 0.000 0.958 3 K CB 1.313 33.819 32.500 0.009 0.000 1.318 3 K HN 0.433 nan 8.250 nan 0.000 0.448 4 S N 1.584 117.294 115.700 0.017 0.000 2.585 4 S HA 0.513 4.983 4.470 0.000 0.000 0.273 4 S C -0.234 174.385 174.600 0.033 0.000 1.339 4 S CA -0.524 57.693 58.200 0.028 0.000 1.028 4 S CB 1.065 64.283 63.200 0.029 0.000 0.906 4 S HN 0.682 nan 8.310 nan 0.000 0.528 5 A N 1.538 124.387 122.820 0.048 0.000 2.606 5 A HA 0.835 5.155 4.320 0.000 0.000 0.293 5 A C -1.551 176.078 177.584 0.074 0.000 1.082 5 A CA -0.737 51.327 52.037 0.046 0.000 0.685 5 A CB 1.329 20.343 19.000 0.025 0.000 1.284 5 A HN 0.903 nan 8.150 nan 0.000 0.408 6 L N 0.600 121.857 121.223 0.056 0.000 2.545 6 L HA 0.847 5.187 4.340 0.000 0.000 0.258 6 L C -2.179 174.705 176.870 0.023 0.000 0.942 6 L CA -0.498 54.374 54.840 0.053 0.000 0.855 6 L CB 1.974 44.097 42.059 0.107 0.000 1.374 6 L HN 1.024 nan 8.230 nan 0.000 0.411 7 L N 5.104 126.343 121.223 0.026 0.000 2.333 7 L HA 0.899 5.239 4.340 0.000 0.000 0.280 7 L C -1.546 175.384 176.870 0.100 0.000 1.004 7 L CA -0.314 54.552 54.840 0.044 0.000 0.820 7 L CB 1.988 44.049 42.059 0.003 0.000 1.247 7 L HN 0.486 nan 8.230 nan 0.000 0.416 8 V N 5.993 125.945 119.914 0.063 0.000 2.588 8 V HA 0.476 4.596 4.120 0.000 0.000 0.304 8 V C 0.083 176.219 176.094 0.071 0.000 1.042 8 V CA -0.606 61.733 62.300 0.066 0.000 0.877 8 V CB 1.646 33.487 31.823 0.030 0.000 0.996 8 V HN 0.702 nan 8.190 nan 0.000 0.425 9 L N 2.953 124.236 121.223 0.100 0.000 2.399 9 L HA 0.438 4.778 4.340 0.000 0.000 0.265 9 L C 1.571 178.478 176.870 0.061 0.000 1.089 9 L CA -0.529 54.361 54.840 0.082 0.000 0.802 9 L CB 1.123 43.254 42.059 0.120 0.000 1.180 9 L HN 0.739 nan 8.230 nan 0.000 0.454 10 E N 0.539 120.775 120.200 0.061 0.000 2.171 10 E HA -0.268 4.082 4.350 0.000 0.000 0.197 10 E C 0.927 177.557 176.600 0.049 0.000 0.997 10 E CA 1.531 57.968 56.400 0.060 0.000 0.810 10 E CB -0.233 29.510 29.700 0.072 0.000 0.738 10 E HN 0.777 nan 8.360 nan 0.000 0.467 11 D N -0.166 120.263 120.400 0.049 0.000 2.371 11 D HA -0.033 4.607 4.640 0.000 0.000 0.221 11 D C 1.418 177.733 176.300 0.025 0.000 0.986 11 D CA 0.947 54.969 54.000 0.037 0.000 0.899 11 D CB 0.136 40.959 40.800 0.038 0.000 0.902 11 D HN 0.323 nan 8.370 nan 0.000 0.530 12 G N -0.931 107.885 108.800 0.026 0.000 2.213 12 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 12 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 12 G C 0.424 175.315 174.900 -0.016 0.000 0.991 12 G CA 0.180 45.285 45.100 0.009 0.000 0.629 12 G HN 0.470 nan 8.290 nan 0.000 0.517 13 T N 2.108 116.654 114.554 -0.014 0.000 2.902 13 T HA 0.446 4.796 4.350 0.000 0.000 0.301 13 T C 0.362 174.978 174.700 -0.140 0.000 1.012 13 T CA 0.544 62.583 62.100 -0.101 0.000 1.151 13 T CB 1.111 69.945 68.868 -0.057 0.000 0.946 13 T HN 0.506 nan 8.240 nan 0.000 0.542 14 Q N 1.477 121.071 119.800 -0.343 0.000 2.266 14 Q HA 0.584 4.924 4.340 0.000 0.000 0.261 14 Q C -1.175 174.341 176.000 -0.808 0.000 0.985 14 Q CA -0.583 54.975 55.803 -0.407 0.000 0.873 14 Q CB 1.631 30.164 28.738 -0.341 0.000 1.306 14 Q HN 0.593 nan 8.270 nan 0.000 0.447 15 F N 1.408 121.100 119.950 -0.429 0.000 2.659 15 F HA 0.265 4.792 4.527 0.000 0.000 0.342 15 F C -0.394 175.160 175.800 -0.410 0.000 1.168 15 F CA -0.814 56.988 58.000 -0.330 0.000 1.003 15 F CB 1.183 40.079 39.000 -0.175 0.000 1.267 15 F HN 0.441 nan 8.300 nan 0.000 0.463 16 H N 2.303 121.416 119.070 0.072 0.000 2.604 16 H HA 0.674 5.230 4.556 0.000 0.000 0.306 16 H C 0.329 175.685 175.328 0.046 0.000 1.075 16 H CA -0.260 55.813 56.048 0.042 0.000 1.357 16 H CB 1.445 31.208 29.762 0.001 0.000 1.426 16 H HN 0.846 nan 8.280 nan 0.000 0.470 17 G N 1.968 110.849 108.800 0.135 0.000 2.976 17 G HA2 0.401 4.361 3.960 0.000 0.000 0.276 17 G HA3 0.401 4.361 3.960 0.000 0.000 0.276 17 G C -0.954 173.979 174.900 0.055 0.000 1.207 17 G CA -0.900 44.247 45.100 0.078 0.000 0.803 17 G HN 0.512 nan 8.290 nan 0.000 0.572 18 R N -0.404 120.113 120.500 0.029 0.000 2.562 18 R HA 0.693 5.033 4.340 0.000 0.000 0.298 18 R C -0.275 176.031 176.300 0.010 0.000 0.961 18 R CA -0.399 55.712 56.100 0.019 0.000 0.881 18 R CB 1.674 31.981 30.300 0.011 0.000 1.159 18 R HN 0.725 nan 8.270 nan 0.000 0.450 19 A N 4.945 127.772 122.820 0.012 0.000 2.450 19 A HA 0.283 4.603 4.320 0.000 0.000 0.255 19 A C 0.815 178.401 177.584 0.004 0.000 1.096 19 A CA -0.475 51.566 52.037 0.007 0.000 0.778 19 A CB -0.290 18.716 19.000 0.010 0.000 1.031 19 A HN 0.903 nan 8.150 nan 0.000 0.494 20 I N 0.113 120.683 120.570 -0.000 0.000 4.338 20 I HA 0.466 4.636 4.170 0.000 0.000 0.329 20 I C 0.658 176.781 176.117 0.010 0.000 1.378 20 I CA 0.090 61.391 61.300 0.002 0.000 1.170 20 I CB 0.250 38.245 38.000 -0.008 0.000 1.206 20 I HN 0.541 nan 8.210 nan 0.000 0.432 21 G N 1.165 109.970 108.800 0.009 0.000 3.264 21 G HA2 0.763 4.723 3.960 0.000 0.000 0.168 21 G HA3 0.763 4.723 3.960 0.000 0.000 0.168 21 G C -0.580 174.327 174.900 0.011 0.000 1.145 21 G CA -0.196 44.913 45.100 0.015 0.000 0.855 21 G HN 0.283 nan 8.290 nan 0.000 0.629 22 A N -0.658 122.166 122.820 0.008 0.000 2.386 22 A HA 0.590 4.910 4.320 0.000 0.000 0.248 22 A C 0.527 178.113 177.584 0.003 0.000 1.082 22 A CA 0.146 52.185 52.037 0.004 0.000 0.789 22 A CB -0.110 18.890 19.000 0.000 0.000 1.025 22 A HN 0.527 nan 8.150 nan 0.000 0.490 23 T N 0.779 115.335 114.554 0.003 0.000 2.897 23 T HA 0.609 4.959 4.350 0.000 0.000 0.294 23 T C 0.708 175.410 174.700 0.004 0.000 1.004 23 T CA 0.849 62.952 62.100 0.004 0.000 1.106 23 T CB 1.028 69.899 68.868 0.005 0.000 0.949 23 T HN 1.889 nan 8.240 nan 0.000 0.520 24 G N 1.460 110.264 108.800 0.005 0.000 2.278 24 G HA2 0.358 4.318 3.960 0.000 0.000 0.265 24 G HA3 0.358 4.318 3.960 0.000 0.000 0.265 24 G C -0.840 174.063 174.900 0.005 0.000 1.329 24 G CA -0.232 44.871 45.100 0.005 0.000 1.017 24 G HN 1.241 nan 8.290 nan 0.000 0.472 25 S N -0.933 114.769 115.700 0.004 0.000 2.569 25 S HA 0.987 5.457 4.470 0.000 0.000 0.280 25 S C -0.363 174.233 174.600 -0.008 0.000 1.111 25 S CA 0.606 58.806 58.200 -0.000 0.000 0.887 25 S CB 1.839 65.042 63.200 0.005 0.000 1.095 25 S HN 2.507 nan 8.310 nan 0.000 0.476 26 A N 1.646 124.453 122.820 -0.022 0.000 2.414 26 A HA 0.859 5.179 4.320 0.000 0.000 0.306 26 A C -1.193 176.346 177.584 -0.074 0.000 1.054 26 A CA -0.784 51.229 52.037 -0.040 0.000 0.724 26 A CB 1.752 20.727 19.000 -0.042 0.000 1.267 26 A HN 1.199 nan 8.150 nan 0.000 0.418 27 V N 0.886 120.730 119.914 -0.116 0.000 2.760 27 V HA 0.912 5.032 4.120 0.000 0.000 0.309 27 V C 0.521 176.321 176.094 -0.491 0.000 1.077 27 V CA 0.463 62.623 62.300 -0.233 0.000 0.910 27 V CB 1.655 33.388 31.823 -0.149 0.000 1.008 27 V HN 1.830 nan 8.190 nan 0.000 0.424 28 G N 2.937 111.321 108.800 -0.694 0.000 2.348 28 G HA2 0.419 4.379 3.960 0.000 0.000 0.296 28 G HA3 0.419 4.379 3.960 0.000 0.000 0.296 28 G C -1.558 172.994 174.900 -0.579 0.000 1.258 28 G CA -0.557 43.977 45.100 -0.942 0.000 0.868 28 G HN 0.705 nan 8.290 nan 0.000 0.488 29 E N -0.190 119.856 120.200 -0.256 0.000 2.259 29 E HA 0.510 4.860 4.350 0.000 0.000 0.281 29 E C -0.309 176.258 176.600 -0.055 0.000 1.027 29 E CA -0.535 55.838 56.400 -0.045 0.000 0.838 29 E CB 1.364 31.114 29.700 0.083 0.000 1.066 29 E HN 0.303 nan 8.360 nan 0.000 0.401 30 V N 5.373 125.260 119.914 -0.046 0.000 2.546 30 V HA 0.327 4.447 4.120 0.000 0.000 0.284 30 V C 0.294 176.361 176.094 -0.046 0.000 1.050 30 V CA -0.376 61.890 62.300 -0.057 0.000 0.981 30 V CB 0.838 32.623 31.823 -0.062 0.000 0.990 30 V HN 0.581 nan 8.190 nan 0.000 0.474 31 V N 2.128 121.993 119.914 -0.081 0.000 3.160 31 V HA 0.829 4.949 4.120 0.000 0.000 0.310 31 V C -0.958 175.081 176.094 -0.092 0.000 1.181 31 V CA -1.091 61.114 62.300 -0.158 0.000 1.047 31 V CB 2.107 33.672 31.823 -0.429 0.000 1.068 31 V HN 0.776 nan 8.190 nan 0.000 0.441 32 F N 0.501 120.356 119.950 -0.159 0.000 2.551 32 F HA 0.807 5.334 4.527 0.000 0.000 0.316 32 F C -0.769 175.024 175.800 -0.011 0.000 1.089 32 F CA -0.848 57.091 58.000 -0.101 0.000 0.915 32 F CB 1.817 40.753 39.000 -0.107 0.000 1.186 32 F HN 0.684 nan 8.300 nan 0.000 0.456 33 N N 1.652 120.454 118.700 0.171 0.000 2.346 33 N HA 0.191 4.931 4.740 0.000 0.000 0.289 33 N C 0.167 175.819 175.510 0.236 0.000 1.027 33 N CA -0.126 53.028 53.050 0.174 0.000 0.864 33 N CB 2.237 40.782 38.487 0.097 0.000 1.370 33 N HN 0.928 nan 8.380 nan 0.000 0.481 34 T N -0.848 113.865 114.554 0.264 0.000 3.169 34 T HA 0.132 4.482 4.350 0.000 0.000 0.250 34 T C 0.309 175.115 174.700 0.177 0.000 1.111 34 T CA -0.138 62.105 62.100 0.239 0.000 1.010 34 T CB -0.287 68.739 68.868 0.263 0.000 0.984 34 T HN 0.267 nan 8.240 nan 0.000 0.537 35 S N 1.910 117.702 115.700 0.153 0.000 2.498 35 S HA 0.290 4.760 4.470 0.000 0.000 0.281 35 S C 1.060 175.727 174.600 0.111 0.000 1.265 35 S CA -0.383 57.885 58.200 0.113 0.000 1.071 35 S CB 0.535 63.793 63.200 0.096 0.000 0.894 35 S HN 0.418 nan 8.310 nan 0.000 0.491 36 M N 2.106 121.729 119.600 0.038 0.000 2.492 36 M HA 0.002 4.482 4.480 0.000 0.000 0.262 36 M C 0.857 177.114 176.300 -0.073 0.000 1.090 36 M CA 0.512 55.756 55.300 -0.094 0.000 1.110 36 M CB -0.138 32.279 32.600 -0.305 0.000 1.407 36 M HN 0.751 nan 8.290 nan 0.000 0.470 37 T N -4.098 110.455 114.554 -0.002 0.000 2.864 37 T HA 0.671 5.021 4.350 0.000 0.000 0.299 37 T C 0.532 175.226 174.700 -0.011 0.000 1.166 37 T CA -0.140 61.961 62.100 0.002 0.000 1.007 37 T CB 1.994 70.830 68.868 -0.053 0.000 1.219 37 T HN 0.269 nan 8.240 nan 0.000 0.506 38 G N 0.544 109.269 108.800 -0.125 0.000 2.131 38 G HA2 -0.305 3.655 3.960 0.000 0.000 0.223 38 G HA3 -0.305 3.655 3.960 0.000 0.000 0.223 38 G C 0.466 175.288 174.900 -0.130 0.000 0.990 38 G CA 0.761 45.763 45.100 -0.163 0.000 0.671 38 G HN 1.386 nan 8.290 nan 0.000 0.521 39 Y N -0.919 119.356 120.300 -0.040 0.000 2.114 39 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 39 Y C 2.557 178.413 175.900 -0.072 0.000 1.165 39 Y CA 2.168 60.236 58.100 -0.053 0.000 1.148 39 Y CB -0.827 37.610 38.460 -0.038 0.000 0.972 39 Y HN 0.452 nan 8.280 nan 0.000 0.504 40 Q N 0.705 120.353 119.800 -0.254 0.000 2.096 40 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 40 Q C 1.876 177.831 176.000 -0.073 0.000 0.982 40 Q CA 2.208 57.924 55.803 -0.145 0.000 0.850 40 Q CB -0.117 28.425 28.738 -0.325 0.000 0.901 40 Q HN 0.674 nan 8.270 nan 0.000 0.422 41 E N 0.348 120.482 120.200 -0.110 0.000 2.118 41 E HA -0.166 4.184 4.350 0.000 0.000 0.195 41 E C 1.814 178.447 176.600 0.056 0.000 0.992 41 E CA 1.414 57.798 56.400 -0.027 0.000 0.804 41 E CB -0.056 29.617 29.700 -0.045 0.000 0.741 41 E HN 0.441 nan 8.360 nan 0.000 0.458 42 I N 0.123 120.709 120.570 0.026 0.000 2.233 42 I HA -0.234 3.936 4.170 0.000 0.000 0.243 42 I C 2.003 178.106 176.117 -0.023 0.000 1.093 42 I CA 0.785 62.088 61.300 0.006 0.000 1.380 42 I CB -0.082 37.849 38.000 -0.115 0.000 1.067 42 I HN 0.102 nan 8.210 nan 0.000 0.413 43 L N 0.216 121.433 121.223 -0.010 0.000 2.079 43 L HA -0.208 4.132 4.340 0.000 0.000 0.210 43 L C 2.388 179.325 176.870 0.112 0.000 1.081 43 L CA 1.922 56.775 54.840 0.022 0.000 0.752 43 L CB -0.966 41.131 42.059 0.063 0.000 0.896 43 L HN 0.441 nan 8.230 nan 0.000 0.433 44 T N -4.771 109.864 114.554 0.134 0.000 3.144 44 T HA 0.004 4.354 4.350 0.000 0.000 0.249 44 T C 0.445 175.322 174.700 0.296 0.000 1.089 44 T CA -0.374 61.837 62.100 0.185 0.000 0.989 44 T CB -0.271 68.675 68.868 0.130 0.000 0.992 44 T HN 0.015 nan 8.240 nan 0.000 0.540 45 D N 2.529 123.121 120.400 0.319 0.000 2.316 45 D HA 0.266 4.906 4.640 0.000 0.000 0.245 45 D C -1.705 174.768 176.300 0.289 0.000 1.171 45 D CA -2.678 51.519 54.000 0.327 0.000 0.856 45 D CB 1.878 42.934 40.800 0.426 0.000 1.090 45 D HN -0.014 nan 8.370 nan 0.000 0.476 46 P HA -0.084 nan 4.420 nan 0.000 0.221 46 P C 1.061 178.278 177.300 -0.139 0.000 1.145 46 P CA 0.692 63.543 63.100 -0.415 0.000 0.795 46 P CB 0.255 31.649 31.700 -0.509 0.000 0.775 47 S N -1.823 113.847 115.700 -0.051 0.000 2.442 47 S HA -0.143 4.327 4.470 0.000 0.000 0.236 47 S C 1.002 175.397 174.600 -0.342 0.000 1.007 47 S CA 1.019 59.121 58.200 -0.163 0.000 0.965 47 S CB -0.969 62.127 63.200 -0.175 0.000 0.773 47 S HN 0.276 nan 8.310 nan 0.000 0.504 48 Y N 1.509 121.875 120.300 0.109 0.000 2.470 48 Y HA 0.350 4.900 4.550 0.000 0.000 0.284 48 Y C 1.201 177.173 175.900 0.119 0.000 1.188 48 Y CA -0.684 57.481 58.100 0.109 0.000 1.269 48 Y CB -0.241 38.281 38.460 0.103 0.000 1.094 48 Y HN 0.055 nan 8.280 nan 0.000 0.518 49 S N 1.217 117.023 115.700 0.176 0.000 2.552 49 S HA 0.072 4.542 4.470 0.000 0.000 0.289 49 S C 0.850 175.550 174.600 0.168 0.000 1.304 49 S CA -0.119 58.201 58.200 0.200 0.000 1.063 49 S CB 0.128 63.420 63.200 0.154 0.000 0.848 49 S HN 0.554 nan 8.310 nan 0.000 0.499 50 R N 1.042 121.636 120.500 0.157 0.000 3.963 50 R HA -0.132 4.208 4.340 0.000 0.000 0.394 50 R C -0.588 175.749 176.300 0.062 0.000 1.131 50 R CA 1.124 57.296 56.100 0.121 0.000 1.059 50 R CB -2.436 27.988 30.300 0.207 0.000 1.614 50 R HN 0.844 nan 8.270 nan 0.000 0.546 51 Q N 0.116 119.974 119.800 0.096 0.000 2.312 51 Q HA 0.585 4.925 4.340 0.000 0.000 0.263 51 Q C -0.038 175.980 176.000 0.031 0.000 0.995 51 Q CA -0.734 55.114 55.803 0.075 0.000 0.853 51 Q CB 1.917 30.761 28.738 0.177 0.000 1.300 51 Q HN 0.118 nan 8.270 nan 0.000 0.448 52 I N 2.763 123.310 120.570 -0.038 0.000 2.312 52 I HA 0.167 4.337 4.170 0.000 0.000 0.291 52 I C -0.531 175.544 176.117 -0.070 0.000 1.031 52 I CA -0.590 60.671 61.300 -0.064 0.000 1.293 52 I CB 1.027 38.969 38.000 -0.097 0.000 1.403 52 I HN 0.248 nan 8.210 nan 0.000 0.484 53 V N 5.893 125.757 119.914 -0.083 0.000 2.383 53 V HA 0.289 4.409 4.120 0.000 0.000 0.275 53 V C 0.263 176.287 176.094 -0.117 0.000 1.036 53 V CA -0.363 61.861 62.300 -0.128 0.000 0.889 53 V CB 1.319 33.002 31.823 -0.232 0.000 0.985 53 V HN 0.695 nan 8.190 nan 0.000 0.459 54 T N 6.703 121.199 114.554 -0.096 0.000 2.794 54 T HA 0.646 4.996 4.350 0.000 0.000 0.280 54 T C -0.326 174.354 174.700 -0.033 0.000 0.987 54 T CA -0.374 61.676 62.100 -0.084 0.000 0.993 54 T CB 1.088 69.905 68.868 -0.085 0.000 0.939 54 T HN 0.336 nan 8.240 nan 0.000 0.449 55 L N 2.973 124.169 121.223 -0.045 0.000 2.295 55 L HA 0.352 4.692 4.340 0.000 0.000 0.285 55 L C 1.965 178.836 176.870 0.002 0.000 1.035 55 L CA -0.720 54.124 54.840 0.007 0.000 0.806 55 L CB 1.549 43.613 42.059 0.009 0.000 1.214 55 L HN 0.865 nan 8.230 nan 0.000 0.426 56 T N -0.659 113.932 114.554 0.062 0.000 2.985 56 T HA -0.142 4.208 4.350 0.000 0.000 0.266 56 T C 0.595 175.300 174.700 0.010 0.000 1.076 56 T CA 0.483 62.590 62.100 0.011 0.000 1.135 56 T CB -0.223 68.670 68.868 0.041 0.000 0.890 56 T HN 0.329 nan 8.240 nan 0.000 0.480 57 Y N 4.936 125.226 120.300 -0.016 0.000 2.496 57 Y HA 0.263 4.813 4.550 0.000 0.000 0.334 57 Y C -1.488 174.368 175.900 -0.073 0.000 1.080 57 Y CA -2.978 55.108 58.100 -0.022 0.000 1.355 57 Y CB 0.990 39.464 38.460 0.024 0.000 1.193 57 Y HN -0.025 nan 8.280 nan 0.000 0.523 58 P HA -0.199 nan 4.420 nan 0.000 0.215 58 P C -0.321 176.527 177.300 -0.753 0.000 1.153 58 P CA 1.664 64.271 63.100 -0.821 0.000 0.853 58 P CB 0.142 31.378 31.700 -0.773 0.000 0.788 59 H N 0.181 118.860 119.070 -0.652 0.000 2.690 59 H HA 0.250 4.806 4.556 0.000 0.000 0.289 59 H C 0.159 175.446 175.328 -0.069 0.000 1.089 59 H CA -0.494 55.427 56.048 -0.212 0.000 1.299 59 H CB 0.398 30.134 29.762 -0.043 0.000 1.405 59 H HN 0.039 nan 8.280 nan 0.000 0.463 60 I N 1.638 122.167 120.570 -0.068 0.000 2.339 60 I HA 0.227 4.397 4.170 0.000 0.000 0.290 60 I C 1.288 177.129 176.117 -0.460 0.000 0.994 60 I CA -0.039 61.098 61.300 -0.272 0.000 1.191 60 I CB 1.223 39.040 38.000 -0.304 0.000 1.343 60 I HN 0.920 nan 8.210 nan 0.000 0.458 61 G N 5.285 113.621 108.800 -0.773 0.000 2.205 61 G HA2 -0.234 3.726 3.960 0.000 0.000 0.180 61 G HA3 -0.234 3.726 3.960 0.000 0.000 0.180 61 G C 0.813 175.719 174.900 0.010 0.000 1.004 61 G CA -0.261 44.575 45.100 -0.441 0.000 0.670 61 G HN 0.475 nan 8.290 nan 0.000 0.496 62 N N 0.236 118.991 118.700 0.091 0.000 2.258 62 N HA -0.092 4.649 4.740 0.000 0.000 0.187 62 N C 2.241 177.825 175.510 0.124 0.000 1.012 62 N CA 2.065 55.182 53.050 0.110 0.000 0.870 62 N CB -0.067 38.505 38.487 0.143 0.000 0.977 62 N HN 1.198 nan 8.380 nan 0.000 0.434 63 V N -4.126 115.913 119.914 0.208 0.000 3.319 63 V HA 0.560 4.680 4.120 0.000 0.000 0.317 63 V C 1.063 177.191 176.094 0.057 0.000 1.411 63 V CA 0.163 62.519 62.300 0.094 0.000 1.112 63 V CB -0.177 31.658 31.823 0.020 0.000 1.031 63 V HN 0.271 nan 8.190 nan 0.000 0.448 64 G N 1.811 110.684 108.800 0.123 0.000 2.564 64 G HA2 -0.162 3.798 3.960 0.000 0.000 0.273 64 G HA3 -0.162 3.798 3.960 0.000 0.000 0.273 64 G C 0.171 175.067 174.900 -0.006 0.000 1.242 64 G CA 1.077 46.210 45.100 0.055 0.000 0.951 64 G HN 1.832 nan 8.290 nan 0.000 0.564 65 T N -2.262 112.218 114.554 -0.123 0.000 2.812 65 T HA 0.710 5.060 4.350 0.000 0.000 0.294 65 T C -0.622 173.951 174.700 -0.211 0.000 1.159 65 T CA 0.098 62.033 62.100 -0.275 0.000 1.008 65 T CB 2.160 70.666 68.868 -0.605 0.000 1.289 65 T HN 2.312 nan 8.240 nan 0.000 0.514 66 N N -1.494 117.071 118.700 -0.225 0.000 2.598 66 N HA 0.358 5.098 4.740 0.000 0.000 0.263 66 N C -0.537 174.930 175.510 -0.073 0.000 1.254 66 N CA -0.745 52.231 53.050 -0.124 0.000 0.863 66 N CB 0.992 39.400 38.487 -0.132 0.000 1.586 66 N HN 0.358 nan 8.380 nan 0.000 0.491 67 D N 0.664 121.070 120.400 0.009 0.000 2.149 67 D HA -0.101 4.539 4.640 0.000 0.000 0.198 67 D C 1.749 178.069 176.300 0.033 0.000 0.990 67 D CA 1.926 55.962 54.000 0.059 0.000 0.839 67 D CB -0.433 40.420 40.800 0.088 0.000 0.948 67 D HN 0.722 nan 8.370 nan 0.000 0.460 68 A N 0.466 123.287 122.820 0.001 0.000 2.121 68 A HA -0.127 4.193 4.320 0.000 0.000 0.218 68 A C 1.176 178.672 177.584 -0.146 0.000 1.154 68 A CA 1.121 53.140 52.037 -0.029 0.000 0.679 68 A CB -0.014 18.984 19.000 -0.004 0.000 0.795 68 A HN 0.006 nan 8.150 nan 0.000 0.458 69 D N 0.112 120.412 120.400 -0.166 0.000 2.368 69 D HA 0.111 4.751 4.640 0.000 0.000 0.218 69 D C -0.191 176.044 176.300 -0.109 0.000 1.112 69 D CA 0.076 53.952 54.000 -0.207 0.000 0.834 69 D CB 0.178 40.802 40.800 -0.294 0.000 0.953 69 D HN 0.560 nan 8.370 nan 0.000 0.505 70 E N 1.006 121.192 120.200 -0.023 0.000 2.229 70 E HA 0.094 4.444 4.350 0.000 0.000 0.283 70 E C 0.688 177.331 176.600 0.071 0.000 1.030 70 E CA -0.138 56.292 56.400 0.050 0.000 0.836 70 E CB 1.310 31.081 29.700 0.117 0.000 1.068 70 E HN -0.038 nan 8.360 nan 0.000 0.401 71 E N 1.152 121.404 120.200 0.086 0.000 2.479 71 E HA 0.028 4.378 4.350 0.000 0.000 0.193 71 E C 0.100 176.771 176.600 0.117 0.000 1.049 71 E CA 0.176 56.633 56.400 0.094 0.000 0.870 71 E CB 0.429 30.187 29.700 0.097 0.000 0.944 71 E HN 0.480 nan 8.360 nan 0.000 0.492 72 S N -1.800 113.993 115.700 0.154 0.000 2.655 72 S HA 0.138 4.608 4.470 0.000 0.000 0.266 72 S C 0.928 175.637 174.600 0.181 0.000 1.149 72 S CA -0.054 58.254 58.200 0.180 0.000 0.818 72 S CB 0.928 64.285 63.200 0.262 0.000 1.130 72 S HN -0.069 nan 8.310 nan 0.000 0.476 73 S N 0.434 116.240 115.700 0.178 0.000 2.400 73 S HA -0.043 4.427 4.470 0.000 0.000 0.232 73 S C 0.810 175.486 174.600 0.127 0.000 1.025 73 S CA 1.381 59.666 58.200 0.142 0.000 0.993 73 S CB -1.002 62.268 63.200 0.117 0.000 0.808 73 S HN 1.067 nan 8.310 nan 0.000 0.478 74 Q N -0.885 118.964 119.800 0.081 0.000 2.857 74 Q HA 0.673 5.013 4.340 0.000 0.000 0.319 74 Q C -1.582 174.336 176.000 -0.137 0.000 0.963 74 Q CA -1.185 54.620 55.803 0.003 0.000 0.770 74 Q CB 1.523 30.201 28.738 -0.100 0.000 1.492 74 Q HN -0.027 nan 8.270 nan 0.000 0.493 75 V N 2.210 122.017 119.914 -0.178 0.000 2.455 75 V HA 0.065 4.185 4.120 0.000 0.000 0.273 75 V C 0.530 176.479 176.094 -0.242 0.000 1.045 75 V CA -0.073 62.123 62.300 -0.173 0.000 0.976 75 V CB 0.432 32.121 31.823 -0.223 0.000 0.993 75 V HN 0.739 nan 8.190 nan 0.000 0.475 76 H N 2.978 122.104 119.070 0.093 0.000 2.553 76 H HA 0.293 4.849 4.556 0.000 0.000 0.276 76 H C 1.360 176.763 175.328 0.126 0.000 0.979 76 H CA 0.749 56.868 56.048 0.118 0.000 1.268 76 H CB 0.566 30.419 29.762 0.152 0.000 1.450 76 H HN 0.695 nan 8.280 nan 0.000 0.527 77 A N 1.305 124.252 122.820 0.211 0.000 2.531 77 A HA -0.037 4.283 4.320 0.000 0.000 0.236 77 A C 1.505 179.138 177.584 0.082 0.000 1.062 77 A CA 0.014 52.142 52.037 0.152 0.000 0.760 77 A CB 0.469 19.497 19.000 0.047 0.000 0.995 77 A HN 0.297 nan 8.150 nan 0.000 0.501 78 Q N 0.920 120.758 119.800 0.064 0.000 2.245 78 Q HA 0.271 4.612 4.340 0.000 0.000 0.201 78 Q C 0.666 176.660 176.000 -0.009 0.000 0.955 78 Q CA 1.559 57.374 55.803 0.020 0.000 0.870 78 Q CB 0.100 28.832 28.738 -0.010 0.000 0.945 78 Q HN 1.139 nan 8.270 nan 0.000 0.461 79 G N -0.978 107.811 108.800 -0.018 0.000 2.506 79 G HA2 0.467 4.427 3.960 0.000 0.000 0.292 79 G HA3 0.467 4.427 3.960 0.000 0.000 0.292 79 G C -2.426 172.445 174.900 -0.048 0.000 1.425 79 G CA -0.525 44.555 45.100 -0.034 0.000 0.788 79 G HN 0.133 nan 8.290 nan 0.000 0.490 80 L N -0.054 121.137 121.223 -0.053 0.000 2.401 80 L HA 0.882 5.222 4.340 0.000 0.000 0.266 80 L C -1.217 175.603 176.870 -0.082 0.000 0.991 80 L CA -0.849 53.950 54.840 -0.069 0.000 0.818 80 L CB 2.379 44.406 42.059 -0.053 0.000 1.321 80 L HN 0.509 nan 8.230 nan 0.000 0.413 81 V N 6.201 126.053 119.914 -0.103 0.000 2.482 81 V HA 0.609 4.729 4.120 0.000 0.000 0.295 81 V C -0.261 175.757 176.094 -0.127 0.000 1.026 81 V CA -0.341 61.885 62.300 -0.124 0.000 0.856 81 V CB 1.449 33.171 31.823 -0.169 0.000 1.001 81 V HN 0.814 nan 8.190 nan 0.000 0.424 82 I N 1.811 122.308 120.570 -0.122 0.000 3.191 82 I HA 0.706 4.876 4.170 0.000 0.000 0.313 82 I C 0.599 176.635 176.117 -0.134 0.000 1.193 82 I CA -1.002 60.218 61.300 -0.133 0.000 0.968 82 I CB 2.558 40.477 38.000 -0.135 0.000 1.262 82 I HN 0.436 nan 8.210 nan 0.000 0.456 83 R N 1.717 122.116 120.500 -0.167 0.000 2.080 83 R HA 0.218 4.558 4.340 0.000 0.000 0.222 83 R C -0.428 175.782 176.300 -0.150 0.000 1.107 83 R CA 1.557 57.557 56.100 -0.167 0.000 0.980 83 R CB -0.097 30.067 30.300 -0.227 0.000 0.879 83 R HN 0.890 nan 8.270 nan 0.000 0.439 84 D N -0.946 119.349 120.400 -0.176 0.000 2.964 84 D HA 0.251 4.891 4.640 0.000 0.000 0.234 84 D C -1.951 174.334 176.300 -0.025 0.000 1.223 84 D CA -0.611 53.335 54.000 -0.091 0.000 0.889 84 D CB 1.255 41.993 40.800 -0.103 0.000 1.609 84 D HN 0.031 nan 8.370 nan 0.000 0.523 85 L N 5.459 126.678 121.223 -0.007 0.000 2.262 85 L HA 0.596 4.936 4.340 0.000 0.000 0.288 85 L C -2.308 174.574 176.870 0.020 0.000 1.035 85 L CA -1.631 53.200 54.840 -0.015 0.000 0.820 85 L CB 0.978 43.019 42.059 -0.029 0.000 1.204 85 L HN 0.281 nan 8.230 nan 0.000 0.424 86 P HA 0.006 nan 4.420 nan 0.000 0.269 86 P C 0.727 178.019 177.300 -0.013 0.000 1.209 86 P CA -0.394 62.701 63.100 -0.009 0.000 0.776 86 P CB 0.832 32.505 31.700 -0.045 0.000 0.876 87 L N 1.783 122.996 121.223 -0.017 0.000 2.129 87 L HA -0.071 4.269 4.340 0.000 0.000 0.212 87 L C 1.424 178.292 176.870 -0.005 0.000 1.087 87 L CA 1.713 56.548 54.840 -0.008 0.000 0.757 87 L CB -0.990 41.063 42.059 -0.010 0.000 0.896 87 L HN 0.514 nan 8.230 nan 0.000 0.434 88 I N -5.642 114.923 120.570 -0.009 0.000 3.195 88 I HA 0.718 4.888 4.170 0.000 0.000 0.313 88 I C -0.779 175.341 176.117 0.006 0.000 1.237 88 I CA -1.246 60.055 61.300 0.003 0.000 0.963 88 I CB 1.902 39.906 38.000 0.006 0.000 1.278 88 I HN -0.249 nan 8.210 nan 0.000 0.460 89 A N 1.615 124.445 122.820 0.017 0.000 2.295 89 A HA 0.763 5.083 4.320 0.000 0.000 0.318 89 A C -0.214 177.387 177.584 0.028 0.000 1.134 89 A CA -0.505 51.549 52.037 0.028 0.000 0.827 89 A CB 1.250 20.268 19.000 0.031 0.000 1.136 89 A HN 0.764 nan 8.150 nan 0.000 0.493 90 S N 1.699 117.421 115.700 0.036 0.000 2.385 90 S HA 0.446 4.916 4.470 0.000 0.000 0.191 90 S C -1.259 173.377 174.600 0.061 0.000 1.196 90 S CA -0.675 57.552 58.200 0.044 0.000 1.178 90 S CB -0.329 62.893 63.200 0.037 0.000 1.258 90 S HN 0.913 nan 8.310 nan 0.000 0.430 91 N N 2.512 121.250 118.700 0.062 0.000 2.710 91 N HA 0.133 4.873 4.740 0.000 0.000 0.257 91 N C 0.336 175.882 175.510 0.060 0.000 1.140 91 N CA -0.593 52.507 53.050 0.083 0.000 0.953 91 N CB 0.723 39.209 38.487 -0.002 0.000 1.664 91 N HN 0.406 nan 8.380 nan 0.000 0.497 92 F N 2.622 122.589 119.950 0.029 0.000 2.408 92 F HA 0.193 4.720 4.527 0.000 0.000 0.300 92 F C 1.538 177.362 175.800 0.040 0.000 1.090 92 F CA 0.537 58.558 58.000 0.034 0.000 1.427 92 F CB 0.043 39.066 39.000 0.038 0.000 1.070 92 F HN 0.330 nan 8.300 nan 0.000 0.549 93 R N 0.540 120.485 120.500 -0.925 0.000 2.280 93 R HA 0.029 4.369 4.340 0.000 0.000 0.195 93 R C 0.280 176.407 176.300 -0.288 0.000 0.935 93 R CA 0.167 55.863 56.100 -0.672 0.000 1.033 93 R CB -0.588 29.268 30.300 -0.740 0.000 0.964 93 R HN 0.262 nan 8.270 nan 0.000 0.489 94 N N 1.384 119.965 118.700 -0.198 0.000 2.483 94 N HA -0.064 4.676 4.740 0.000 0.000 0.264 94 N C 0.697 176.172 175.510 -0.058 0.000 1.197 94 N CA 0.573 53.557 53.050 -0.109 0.000 0.927 94 N CB 1.089 39.542 38.487 -0.055 0.000 1.065 94 N HN 0.051 nan 8.380 nan 0.000 0.461 95 T N -0.132 114.396 114.554 -0.043 0.000 2.985 95 T HA 0.238 4.588 4.350 0.000 0.000 0.254 95 T C 0.138 174.856 174.700 0.029 0.000 1.021 95 T CA -0.326 61.774 62.100 0.001 0.000 0.957 95 T CB -0.087 68.790 68.868 0.015 0.000 1.047 95 T HN 0.630 nan 8.240 nan 0.000 0.511 96 E N 1.898 122.112 120.200 0.024 0.000 2.451 96 E HA 0.194 4.544 4.350 0.000 0.000 0.295 96 E C -1.617 175.016 176.600 0.054 0.000 0.966 96 E CA -0.795 55.644 56.400 0.065 0.000 0.808 96 E CB 1.383 31.171 29.700 0.146 0.000 1.242 96 E HN 0.377 nan 8.360 nan 0.000 0.412 97 D N 3.992 124.430 120.400 0.063 0.000 2.419 97 D HA -0.078 4.562 4.640 0.000 0.000 0.236 97 D C 1.177 177.530 176.300 0.089 0.000 1.165 97 D CA -0.329 53.705 54.000 0.057 0.000 0.882 97 D CB 1.299 42.127 40.800 0.046 0.000 1.201 97 D HN 0.441 nan 8.370 nan 0.000 0.443 98 L N 2.671 123.931 121.223 0.061 0.000 1.990 98 L HA -0.245 4.095 4.340 0.000 0.000 0.213 98 L C 2.573 179.522 176.870 0.131 0.000 1.072 98 L CA 2.312 57.197 54.840 0.076 0.000 0.755 98 L CB -1.151 40.894 42.059 -0.024 0.000 0.889 98 L HN 0.659 nan 8.230 nan 0.000 0.432 99 S N -1.506 114.240 115.700 0.077 0.000 2.359 99 S HA -0.213 4.257 4.470 0.000 0.000 0.224 99 S C 2.127 176.788 174.600 0.103 0.000 1.035 99 S CA 1.700 59.944 58.200 0.073 0.000 1.018 99 S CB -0.439 62.785 63.200 0.039 0.000 0.876 99 S HN 0.661 nan 8.310 nan 0.000 0.448 100 S N -0.208 115.560 115.700 0.113 0.000 2.370 100 S HA -0.104 4.366 4.470 0.000 0.000 0.226 100 S C 1.550 176.254 174.600 0.174 0.000 1.033 100 S CA 1.434 59.703 58.200 0.115 0.000 1.011 100 S CB -0.585 62.678 63.200 0.106 0.000 0.852 100 S HN 0.730 nan 8.310 nan 0.000 0.457 101 Y N 1.944 122.290 120.300 0.077 0.000 2.242 101 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 101 Y C 1.847 177.856 175.900 0.181 0.000 1.137 101 Y CA 1.114 59.297 58.100 0.138 0.000 1.181 101 Y CB -0.313 38.210 38.460 0.105 0.000 0.989 101 Y HN 0.154 nan 8.280 nan 0.000 0.527 102 L N -0.237 121.114 121.223 0.215 0.000 2.027 102 L HA -0.221 4.119 4.340 0.000 0.000 0.206 102 L C 2.405 179.300 176.870 0.043 0.000 1.074 102 L CA 1.608 56.507 54.840 0.098 0.000 0.745 102 L CB -0.484 41.632 42.059 0.095 0.000 0.898 102 L HN 0.091 nan 8.230 nan 0.000 0.433 103 K N -0.048 120.379 120.400 0.045 0.000 2.057 103 K HA -0.231 4.089 4.320 0.000 0.000 0.207 103 K C 2.184 178.772 176.600 -0.021 0.000 1.049 103 K CA 1.492 57.788 56.287 0.014 0.000 0.931 103 K CB -0.259 32.252 32.500 0.019 0.000 0.714 103 K HN 0.207 nan 8.250 nan 0.000 0.440 104 R N 0.667 121.146 120.500 -0.034 0.000 2.127 104 R HA -0.161 4.179 4.340 0.000 0.000 0.238 104 R C 1.262 177.409 176.300 -0.254 0.000 1.134 104 R CA 1.542 57.565 56.100 -0.128 0.000 0.975 104 R CB -0.138 30.081 30.300 -0.136 0.000 0.865 104 R HN 0.387 nan 8.270 nan 0.000 0.447 105 H N 0.174 119.105 119.070 -0.232 0.000 2.529 105 H HA 0.130 4.686 4.556 0.000 0.000 0.277 105 H C -0.083 175.166 175.328 -0.132 0.000 1.004 105 H CA -0.073 55.840 56.048 -0.225 0.000 1.167 105 H CB 0.243 29.805 29.762 -0.334 0.000 1.445 105 H HN 0.306 nan 8.280 nan 0.000 0.554 106 N N 1.233 119.924 118.700 -0.015 0.000 2.738 106 N HA -0.162 4.578 4.740 0.000 0.000 0.249 106 N C -0.696 174.816 175.510 0.004 0.000 1.047 106 N CA 0.406 53.449 53.050 -0.012 0.000 0.707 106 N CB -0.946 37.527 38.487 -0.024 0.000 0.937 106 N HN 0.300 nan 8.380 nan 0.000 0.545 107 I N 0.771 121.349 120.570 0.012 0.000 2.392 107 I HA 0.294 4.464 4.170 0.000 0.000 0.295 107 I C 0.989 177.108 176.117 0.004 0.000 0.985 107 I CA -0.678 60.627 61.300 0.008 0.000 1.221 107 I CB 1.647 39.653 38.000 0.011 0.000 1.366 107 I HN -0.261 nan 8.210 nan 0.000 0.467 108 V N 5.412 125.324 119.914 -0.003 0.000 2.461 108 V HA 0.699 4.820 4.120 0.000 0.000 0.275 108 V C 0.468 176.554 176.094 -0.014 0.000 1.047 108 V CA -0.282 62.013 62.300 -0.007 0.000 0.955 108 V CB 1.060 32.877 31.823 -0.010 0.000 0.988 108 V HN 0.952 nan 8.190 nan 0.000 0.471 109 A N 5.736 128.549 122.820 -0.013 0.000 2.556 109 A HA 0.928 5.248 4.320 0.000 0.000 0.294 109 A C -1.147 176.422 177.584 -0.025 0.000 1.091 109 A CA -0.571 51.452 52.037 -0.024 0.000 0.704 109 A CB 1.852 20.841 19.000 -0.018 0.000 1.300 109 A HN 0.856 nan 8.150 nan 0.000 0.406 110 I N 0.110 120.657 120.570 -0.039 0.000 2.769 110 I HA 0.811 4.981 4.170 0.000 0.000 0.298 110 I C -0.363 175.728 176.117 -0.043 0.000 1.128 110 I CA -0.728 60.554 61.300 -0.030 0.000 1.031 110 I CB 2.033 40.019 38.000 -0.023 0.000 1.235 110 I HN 1.043 nan 8.210 nan 0.000 0.423 111 A N 3.767 126.569 122.820 -0.030 0.000 2.437 111 A HA 0.704 5.024 4.320 0.000 0.000 0.288 111 A C -0.581 176.987 177.584 -0.028 0.000 1.201 111 A CA -0.077 51.934 52.037 -0.044 0.000 0.795 111 A CB 0.940 19.915 19.000 -0.043 0.000 1.359 111 A HN 0.860 nan 8.150 nan 0.000 0.435 112 D N -1.638 118.739 120.400 -0.039 0.000 3.017 112 D HA -0.163 4.478 4.640 0.000 0.000 0.220 112 D C -0.096 176.204 176.300 -0.001 0.000 1.141 112 D CA 1.657 55.644 54.000 -0.022 0.000 0.848 112 D CB -2.152 38.646 40.800 -0.004 0.000 1.102 112 D HN 0.871 nan 8.370 nan 0.000 0.427 113 I N -3.503 117.060 120.570 -0.011 0.000 3.023 113 I HA 0.522 4.692 4.170 0.000 0.000 0.312 113 I C 0.319 176.445 176.117 0.014 0.000 1.056 113 I CA -0.853 60.473 61.300 0.043 0.000 1.033 113 I CB 1.386 39.434 38.000 0.080 0.000 1.233 113 I HN -0.331 nan 8.210 nan 0.000 0.462 114 D N 2.363 122.818 120.400 0.091 0.000 2.600 114 D HA 0.050 4.690 4.640 0.000 0.000 0.226 114 D C 1.346 177.648 176.300 0.004 0.000 1.119 114 D CA 0.350 54.380 54.000 0.051 0.000 1.051 114 D CB 0.266 41.117 40.800 0.085 0.000 1.106 114 D HN 0.798 nan 8.370 nan 0.000 0.491 115 T N -0.058 114.436 114.554 -0.099 0.000 2.849 115 T HA -0.241 4.109 4.350 0.000 0.000 0.270 115 T C 1.887 176.485 174.700 -0.170 0.000 1.066 115 T CA 0.830 62.826 62.100 -0.173 0.000 1.130 115 T CB 0.035 68.800 68.868 -0.171 0.000 0.864 115 T HN 0.305 nan 8.240 nan 0.000 0.481 116 R N 1.559 121.981 120.500 -0.130 0.000 2.075 116 R HA -0.003 4.337 4.340 0.000 0.000 0.232 116 R C 2.609 178.830 176.300 -0.132 0.000 1.126 116 R CA 1.475 57.486 56.100 -0.149 0.000 0.963 116 R CB -0.244 29.985 30.300 -0.118 0.000 0.858 116 R HN 0.526 nan 8.270 nan 0.000 0.435 117 K N 0.370 120.743 120.400 -0.045 0.000 2.057 117 K HA -0.180 4.140 4.320 0.000 0.000 0.207 117 K C 2.029 178.644 176.600 0.025 0.000 1.049 117 K CA 1.463 57.758 56.287 0.014 0.000 0.931 117 K CB -0.230 32.337 32.500 0.111 0.000 0.714 117 K HN 0.188 nan 8.250 nan 0.000 0.440 118 L N 1.670 122.897 121.223 0.007 0.000 2.017 118 L HA -0.131 4.209 4.340 0.000 0.000 0.208 118 L C 1.972 178.724 176.870 -0.196 0.000 1.073 118 L CA 2.125 56.886 54.840 -0.132 0.000 0.745 118 L CB -1.068 40.698 42.059 -0.488 0.000 0.894 118 L HN 0.218 nan 8.230 nan 0.000 0.432 119 T N -0.064 114.304 114.554 -0.309 0.000 2.788 119 T HA -0.140 4.210 4.350 0.000 0.000 0.268 119 T C 1.965 176.333 174.700 -0.554 0.000 1.044 119 T CA 1.413 63.151 62.100 -0.602 0.000 1.139 119 T CB -0.166 68.239 68.868 -0.771 0.000 0.867 119 T HN 0.383 nan 8.240 nan 0.000 0.454 120 R N 0.322 120.625 120.500 -0.328 0.000 2.081 120 R HA -0.001 4.339 4.340 0.000 0.000 0.235 120 R C 2.390 178.597 176.300 -0.156 0.000 1.131 120 R CA 0.914 56.872 56.100 -0.238 0.000 0.960 120 R CB -0.759 29.451 30.300 -0.151 0.000 0.856 120 R HN 0.245 nan 8.270 nan 0.000 0.436 121 L N 1.545 122.714 121.223 -0.090 0.000 1.989 121 L HA -0.182 4.158 4.340 0.000 0.000 0.211 121 L C 2.124 178.987 176.870 -0.011 0.000 1.071 121 L CA 1.698 56.526 54.840 -0.020 0.000 0.749 121 L CB -0.638 41.451 42.059 0.050 0.000 0.890 121 L HN 0.124 nan 8.230 nan 0.000 0.431 122 L N -0.699 120.510 121.223 -0.023 0.000 1.989 122 L HA -0.249 4.091 4.340 0.000 0.000 0.211 122 L C 2.814 179.714 176.870 0.050 0.000 1.071 122 L CA 1.916 56.795 54.840 0.066 0.000 0.749 122 L CB -0.762 41.408 42.059 0.185 0.000 0.890 122 L HN 0.370 nan 8.230 nan 0.000 0.431 123 R N 0.127 120.531 120.500 -0.160 0.000 2.081 123 R HA -0.175 4.165 4.340 0.000 0.000 0.235 123 R C 2.105 178.399 176.300 -0.010 0.000 1.131 123 R CA 1.494 57.364 56.100 -0.383 0.000 0.960 123 R CB -0.064 29.920 30.300 -0.528 0.000 0.856 123 R HN 0.361 nan 8.270 nan 0.000 0.436 124 E N 0.579 120.769 120.200 -0.017 0.000 2.076 124 E HA -0.093 4.257 4.350 0.000 0.000 0.190 124 E C 1.313 177.961 176.600 0.079 0.000 0.979 124 E CA 1.152 57.575 56.400 0.038 0.000 0.807 124 E CB 0.163 29.864 29.700 0.001 0.000 0.761 124 E HN 0.371 nan 8.360 nan 0.000 0.454 125 K N -0.130 120.316 120.400 0.076 0.000 2.373 125 K HA 0.238 4.558 4.320 0.000 0.000 0.202 125 K C 0.387 177.051 176.600 0.107 0.000 1.025 125 K CA 0.338 56.673 56.287 0.079 0.000 1.115 125 K CB 1.300 33.833 32.500 0.055 0.000 0.858 125 K HN 0.146 nan 8.250 nan 0.000 0.525 126 G N 1.564 110.465 108.800 0.168 0.000 2.814 126 G HA2 -0.175 3.785 3.960 0.000 0.000 0.677 126 G HA3 -0.175 3.785 3.960 0.000 0.000 0.677 126 G C -0.196 174.796 174.900 0.154 0.000 1.429 126 G CA -0.710 44.510 45.100 0.199 0.000 0.868 126 G HN 0.309 nan 8.290 nan 0.000 0.553 127 A N 0.222 123.131 122.820 0.147 0.000 2.583 127 A HA 0.494 4.814 4.320 0.000 0.000 0.231 127 A C 0.720 178.350 177.584 0.077 0.000 1.065 127 A CA 1.600 53.697 52.037 0.101 0.000 0.760 127 A CB 0.195 19.229 19.000 0.056 0.000 1.001 127 A HN 1.049 nan 8.150 nan 0.000 0.509 128 Q N 0.395 120.235 119.800 0.067 0.000 2.391 128 Q HA 0.260 4.600 4.340 0.000 0.000 0.279 128 Q C -1.336 174.699 176.000 0.059 0.000 1.028 128 Q CA -1.031 54.813 55.803 0.068 0.000 0.836 128 Q CB 1.824 30.600 28.738 0.063 0.000 1.414 128 Q HN 0.843 nan 8.270 nan 0.000 0.397 129 N N -0.002 118.751 118.700 0.088 0.000 2.515 129 N HA 0.673 5.413 4.740 0.000 0.000 0.279 129 N C -0.396 175.123 175.510 0.014 0.000 1.164 129 N CA 0.124 53.215 53.050 0.068 0.000 0.982 129 N CB 1.625 40.266 38.487 0.257 0.000 1.170 129 N HN 0.752 nan 8.380 nan 0.000 0.474 130 G N -1.202 107.559 108.800 -0.066 0.000 2.682 130 G HA2 0.502 4.462 3.960 0.000 0.000 0.290 130 G HA3 0.502 4.462 3.960 0.000 0.000 0.290 130 G C -1.693 173.157 174.900 -0.084 0.000 1.425 130 G CA -0.358 44.716 45.100 -0.044 0.000 0.807 130 G HN 0.652 nan 8.290 nan 0.000 0.482 131 C N 0.377 119.652 119.300 -0.041 0.000 2.609 131 C HA 0.813 5.273 4.460 0.000 0.000 0.313 131 C C -0.679 174.296 174.990 -0.025 0.000 1.175 131 C CA -0.677 58.316 59.018 -0.042 0.000 1.434 131 C CB -0.166 27.564 27.740 -0.017 0.000 2.005 131 C HN 0.593 nan 8.230 nan 0.000 0.471 132 I N 6.094 126.644 120.570 -0.033 0.000 2.404 132 I HA 0.506 4.676 4.170 0.000 0.000 0.293 132 I C -0.509 175.604 176.117 -0.008 0.000 0.992 132 I CA -0.392 60.896 61.300 -0.020 0.000 1.149 132 I CB 1.537 39.517 38.000 -0.033 0.000 1.315 132 I HN 0.517 nan 8.210 nan 0.000 0.446 133 I N 5.852 126.426 120.570 0.007 0.000 2.410 133 I HA 0.544 4.714 4.170 0.000 0.000 0.286 133 I C -0.148 175.980 176.117 0.019 0.000 1.009 133 I CA -0.409 60.900 61.300 0.014 0.000 1.111 133 I CB 1.848 39.861 38.000 0.021 0.000 1.262 133 I HN 0.582 nan 8.210 nan 0.000 0.443 134 A N 4.989 127.817 122.820 0.014 0.000 2.291 134 A HA 0.952 5.272 4.320 0.000 0.000 0.311 134 A C -0.016 177.577 177.584 0.014 0.000 1.224 134 A CA -0.259 51.786 52.037 0.015 0.000 0.821 134 A CB 0.928 19.933 19.000 0.008 0.000 1.172 134 A HN 0.911 nan 8.150 nan 0.000 0.494 135 G N 0.707 109.517 108.800 0.017 0.000 2.341 135 G HA2 0.374 4.334 3.960 0.000 0.000 0.299 135 G HA3 0.374 4.334 3.960 0.000 0.000 0.299 135 G C -0.308 174.601 174.900 0.014 0.000 1.274 135 G CA -0.082 45.026 45.100 0.014 0.000 0.853 135 G HN 0.312 nan 8.290 nan 0.000 0.493 136 D N 0.091 120.498 120.400 0.011 0.000 2.106 136 D HA -0.059 4.581 4.640 0.000 0.000 0.194 136 D C 0.552 176.858 176.300 0.010 0.000 0.988 136 D CA 1.295 55.301 54.000 0.009 0.000 0.845 136 D CB 0.046 40.850 40.800 0.006 0.000 0.990 136 D HN 0.268 nan 8.370 nan 0.000 0.448 137 N N 0.916 119.622 118.700 0.010 0.000 2.696 137 N HA 0.243 4.983 4.740 0.000 0.000 0.246 137 N C -2.616 172.905 175.510 0.018 0.000 1.057 137 N CA -0.941 52.115 53.050 0.011 0.000 0.867 137 N CB 1.931 40.421 38.487 0.005 0.000 1.141 137 N HN -0.045 nan 8.380 nan 0.000 0.517 138 P HA 0.042 nan 4.420 nan 0.000 0.267 138 P C -0.719 176.605 177.300 0.040 0.000 1.209 138 P CA -0.048 63.073 63.100 0.036 0.000 0.763 138 P CB 0.670 32.399 31.700 0.049 0.000 0.816 139 D N 2.221 122.641 120.400 0.034 0.000 2.365 139 D HA 0.304 4.944 4.640 0.000 0.000 0.237 139 D C 1.262 177.586 176.300 0.040 0.000 1.190 139 D CA -0.245 53.775 54.000 0.032 0.000 0.867 139 D CB 0.748 41.562 40.800 0.024 0.000 1.050 139 D HN 0.276 nan 8.370 nan 0.000 0.491 140 A N 4.017 126.867 122.820 0.051 0.000 1.908 140 A HA -0.108 4.212 4.320 0.000 0.000 0.218 140 A C 2.131 179.738 177.584 0.038 0.000 1.181 140 A CA 1.849 53.919 52.037 0.055 0.000 0.627 140 A CB -0.681 18.363 19.000 0.073 0.000 0.818 140 A HN 0.631 nan 8.150 nan 0.000 0.445 141 A N -0.621 122.218 122.820 0.032 0.000 1.933 141 A HA -0.023 4.297 4.320 0.000 0.000 0.218 141 A C 2.124 179.724 177.584 0.027 0.000 1.175 141 A CA 1.742 53.795 52.037 0.027 0.000 0.628 141 A CB -0.548 18.465 19.000 0.022 0.000 0.814 141 A HN 0.790 nan 8.150 nan 0.000 0.444 142 L N -0.460 120.779 121.223 0.027 0.000 2.109 142 L HA 0.068 4.409 4.340 0.000 0.000 0.207 142 L C 2.543 179.431 176.870 0.029 0.000 1.086 142 L CA 1.997 56.854 54.840 0.027 0.000 0.760 142 L CB -0.779 41.295 42.059 0.024 0.000 0.910 142 L HN 0.305 nan 8.230 nan 0.000 0.437 143 A N -0.379 122.458 122.820 0.029 0.000 1.902 143 A HA -0.194 4.126 4.320 0.000 0.000 0.217 143 A C 2.253 179.856 177.584 0.030 0.000 1.181 143 A CA 1.845 53.898 52.037 0.027 0.000 0.623 143 A CB -1.046 17.970 19.000 0.027 0.000 0.818 143 A HN 0.488 nan 8.150 nan 0.000 0.443 144 L N -0.040 121.202 121.223 0.032 0.000 2.012 144 L HA -0.206 4.134 4.340 0.000 0.000 0.210 144 L C 2.239 179.134 176.870 0.041 0.000 1.073 144 L CA 2.661 57.522 54.840 0.034 0.000 0.748 144 L CB -0.591 41.485 42.059 0.030 0.000 0.891 144 L HN 0.564 nan 8.230 nan 0.000 0.431 145 E N -0.617 119.607 120.200 0.039 0.000 2.031 145 E HA -0.263 4.087 4.350 0.000 0.000 0.193 145 E C 2.135 178.769 176.600 0.057 0.000 0.994 145 E CA 1.708 58.134 56.400 0.043 0.000 0.800 145 E CB -0.043 29.679 29.700 0.037 0.000 0.752 145 E HN 0.511 nan 8.360 nan 0.000 0.447 146 K N 0.140 120.572 120.400 0.054 0.000 2.103 146 K HA -0.143 4.177 4.320 0.000 0.000 0.207 146 K C 2.136 178.795 176.600 0.099 0.000 1.048 146 K CA 1.108 57.437 56.287 0.071 0.000 0.930 146 K CB -0.150 32.381 32.500 0.052 0.000 0.716 146 K HN 0.076 nan 8.250 nan 0.000 0.444 147 A N 1.752 124.615 122.820 0.072 0.000 1.933 147 A HA -0.151 4.169 4.320 0.000 0.000 0.218 147 A C 2.092 179.760 177.584 0.140 0.000 1.175 147 A CA 1.252 53.341 52.037 0.085 0.000 0.628 147 A CB -0.341 18.688 19.000 0.049 0.000 0.814 147 A HN 0.196 nan 8.150 nan 0.000 0.444 148 R N -0.807 119.754 120.500 0.103 0.000 2.115 148 R HA 0.016 4.356 4.340 0.000 0.000 0.226 148 R C 2.254 178.613 176.300 0.099 0.000 1.100 148 R CA 1.001 57.156 56.100 0.092 0.000 0.980 148 R CB -0.286 30.050 30.300 0.061 0.000 0.875 148 R HN 0.500 nan 8.270 nan 0.000 0.445 149 A N 0.581 123.467 122.820 0.109 0.000 2.119 149 A HA -0.037 4.283 4.320 0.000 0.000 0.216 149 A C 0.663 178.320 177.584 0.121 0.000 1.152 149 A CA -0.169 51.924 52.037 0.093 0.000 0.708 149 A CB -0.296 18.756 19.000 0.087 0.000 0.805 149 A HN 0.288 nan 8.150 nan 0.000 0.460 150 F N 1.910 121.874 119.950 0.023 0.000 2.590 150 F HA 0.151 4.678 4.527 0.000 0.000 0.389 150 F C -0.844 174.972 175.800 0.027 0.000 1.049 150 F CA -1.572 56.444 58.000 0.026 0.000 1.199 150 F CB 0.902 39.919 39.000 0.028 0.000 1.058 150 F HN 0.085 nan 8.300 nan 0.000 0.556 151 P HA 0.008 nan 4.420 nan 0.000 0.218 151 P C 0.261 177.218 177.300 -0.572 0.000 1.148 151 P CA 1.527 64.288 63.100 -0.564 0.000 0.822 151 P CB -0.271 31.123 31.700 -0.511 0.000 0.784 152 G N -0.894 107.304 108.800 -1.003 0.000 2.785 152 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 152 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 152 G C -0.064 174.775 174.900 -0.102 0.000 1.155 152 G CA -0.548 44.408 45.100 -0.241 0.000 0.760 152 G HN 0.128 nan 8.290 nan 0.000 0.624 153 L N 1.537 122.844 121.223 0.141 0.000 2.313 153 L HA 0.141 4.481 4.340 0.000 0.000 0.214 153 L C 1.799 178.832 176.870 0.271 0.000 1.119 153 L CA 0.988 55.953 54.840 0.209 0.000 0.809 153 L CB -0.541 41.684 42.059 0.277 0.000 0.933 153 L HN 0.708 nan 8.230 nan 0.000 0.449 154 N N -0.079 118.758 118.700 0.228 0.000 2.440 154 N HA 0.209 4.949 4.740 0.000 0.000 0.265 154 N C 1.120 176.699 175.510 0.115 0.000 1.239 154 N CA 0.724 53.941 53.050 0.278 0.000 0.909 154 N CB 0.176 38.755 38.487 0.155 0.000 1.066 154 N HN 0.324 nan 8.380 nan 0.000 0.474 155 G N 3.192 112.021 108.800 0.048 0.000 2.159 155 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 155 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 155 G C 0.085 174.944 174.900 -0.068 0.000 0.977 155 G CA 0.036 45.104 45.100 -0.053 0.000 0.652 155 G HN 0.588 nan 8.290 nan 0.000 0.531 156 M N 1.599 121.175 119.600 -0.040 0.000 2.113 156 M HA 0.417 4.897 4.480 0.000 0.000 0.352 156 M C -0.605 175.660 176.300 -0.059 0.000 1.170 156 M CA -0.700 54.581 55.300 -0.032 0.000 1.053 156 M CB 0.811 33.420 32.600 0.014 0.000 1.601 156 M HN 0.087 nan 8.290 nan 0.000 0.459 157 D N 5.131 125.504 120.400 -0.045 0.000 2.352 157 D HA 0.159 4.799 4.640 0.000 0.000 0.245 157 D C 0.309 176.625 176.300 0.027 0.000 1.224 157 D CA 0.132 54.114 54.000 -0.032 0.000 0.879 157 D CB 0.504 41.312 40.800 0.014 0.000 1.057 157 D HN 0.730 nan 8.370 nan 0.000 0.491 158 L N 3.145 124.378 121.223 0.017 0.000 2.463 158 L HA 0.170 4.510 4.340 0.000 0.000 0.219 158 L C 2.276 179.188 176.870 0.070 0.000 1.088 158 L CA 0.272 55.145 54.840 0.055 0.000 0.849 158 L CB -0.033 42.063 42.059 0.062 0.000 1.012 158 L HN 0.454 nan 8.230 nan 0.000 0.468 159 A N 1.721 124.584 122.820 0.072 0.000 1.940 159 A HA -0.247 4.073 4.320 0.000 0.000 0.219 159 A C 2.250 179.940 177.584 0.176 0.000 1.176 159 A CA 2.081 54.204 52.037 0.143 0.000 0.631 159 A CB -0.381 18.713 19.000 0.156 0.000 0.814 159 A HN 0.526 nan 8.150 nan 0.000 0.446 160 K N -0.438 120.061 120.400 0.165 0.000 2.209 160 K HA -0.120 4.200 4.320 0.000 0.000 0.204 160 K C 1.284 177.922 176.600 0.063 0.000 1.048 160 K CA 1.448 57.779 56.287 0.072 0.000 0.940 160 K CB -0.184 32.335 32.500 0.033 0.000 0.729 160 K HN 0.500 nan 8.250 nan 0.000 0.451 161 E N 1.322 121.571 120.200 0.083 0.000 2.170 161 E HA -0.088 4.262 4.350 0.000 0.000 0.191 161 E C 2.283 178.944 176.600 0.100 0.000 0.981 161 E CA 1.476 57.927 56.400 0.085 0.000 0.830 161 E CB 0.103 29.860 29.700 0.094 0.000 0.775 161 E HN 0.423 nan 8.360 nan 0.000 0.470 162 V N -0.887 119.084 119.914 0.096 0.000 3.174 162 V HA 0.078 4.198 4.120 0.000 0.000 0.254 162 V C 1.467 177.618 176.094 0.096 0.000 1.120 162 V CA 0.302 62.656 62.300 0.091 0.000 1.114 162 V CB -0.198 31.616 31.823 -0.016 0.000 0.756 162 V HN -0.023 nan 8.190 nan 0.000 0.467 163 T N 1.563 116.177 114.554 0.101 0.000 2.855 163 T HA 0.124 4.474 4.350 0.000 0.000 0.322 163 T C 0.437 175.196 174.700 0.098 0.000 1.088 163 T CA 1.111 63.270 62.100 0.098 0.000 1.104 163 T CB 0.525 69.458 68.868 0.107 0.000 0.996 163 T HN 0.742 nan 8.240 nan 0.000 0.549 164 T N 1.973 116.597 114.554 0.116 0.000 2.913 164 T HA 0.498 4.848 4.350 0.000 0.000 0.297 164 T C 1.315 176.079 174.700 0.106 0.000 1.029 164 T CA -0.120 62.072 62.100 0.154 0.000 1.104 164 T CB 0.297 69.360 68.868 0.325 0.000 0.964 164 T HN 0.749 nan 8.240 nan 0.000 0.532 165 A N 4.069 126.946 122.820 0.095 0.000 1.827 165 A HA 0.043 4.364 4.320 0.000 0.000 0.215 165 A C 0.784 178.411 177.584 0.073 0.000 1.212 165 A CA 1.351 53.428 52.037 0.066 0.000 0.624 165 A CB -0.732 18.302 19.000 0.056 0.000 0.853 165 A HN 0.926 nan 8.150 nan 0.000 0.450 166 E N -0.511 119.751 120.200 0.103 0.000 2.222 166 E HA 0.638 4.988 4.350 0.000 0.000 0.272 166 E C -0.286 176.428 176.600 0.189 0.000 0.982 166 E CA -0.553 55.913 56.400 0.109 0.000 0.842 166 E CB 1.325 31.080 29.700 0.091 0.000 1.144 166 E HN 0.482 nan 8.360 nan 0.000 0.397 167 A N 1.793 124.676 122.820 0.104 0.000 2.386 167 A HA 0.467 4.787 4.320 0.000 0.000 0.246 167 A C -0.818 176.876 177.584 0.183 0.000 1.089 167 A CA -0.030 52.032 52.037 0.043 0.000 0.790 167 A CB -0.171 18.790 19.000 -0.066 0.000 1.042 167 A HN 0.693 nan 8.150 nan 0.000 0.497 168 Y N -2.068 118.260 120.300 0.047 0.000 2.750 168 Y HA 0.680 5.230 4.550 0.000 0.000 0.335 168 Y C -0.293 175.675 175.900 0.114 0.000 1.252 168 Y CA -0.746 57.399 58.100 0.076 0.000 1.064 168 Y CB 0.540 39.052 38.460 0.088 0.000 1.321 168 Y HN 0.591 nan 8.280 nan 0.000 0.451 169 S N 1.444 117.320 115.700 0.294 0.000 2.541 169 S HA 0.459 4.929 4.470 0.000 0.000 0.283 169 S C -1.648 173.159 174.600 0.346 0.000 1.196 169 S CA -0.436 57.894 58.200 0.216 0.000 1.062 169 S CB 0.473 63.750 63.200 0.128 0.000 1.009 169 S HN 0.707 nan 8.310 nan 0.000 0.502 170 W N 4.691 126.055 121.300 0.107 0.000 2.587 170 W HA 0.335 4.995 4.660 0.000 0.000 0.324 170 W C -0.287 176.284 176.519 0.085 0.000 1.008 170 W CA -0.643 56.774 57.345 0.121 0.000 1.265 170 W CB 1.401 30.929 29.460 0.113 0.000 1.328 170 W HN 0.820 nan 8.180 nan 0.000 0.432 171 T N 0.243 114.690 114.554 -0.178 0.000 3.170 171 T HA 0.116 4.466 4.350 0.000 0.000 0.288 171 T C 0.067 174.674 174.700 -0.155 0.000 0.992 171 T CA -0.102 61.958 62.100 -0.067 0.000 0.909 171 T CB 0.571 69.407 68.868 -0.054 0.000 1.133 171 T HN 0.466 nan 8.240 nan 0.000 0.530 172 Q N 0.920 120.458 119.800 -0.435 0.000 2.243 172 Q HA 0.595 4.935 4.340 0.000 0.000 0.252 172 Q C 0.113 176.208 176.000 0.160 0.000 0.909 172 Q CA -0.483 55.194 55.803 -0.210 0.000 0.922 172 Q CB 1.207 29.702 28.738 -0.406 0.000 1.215 172 Q HN 0.509 nan 8.270 nan 0.000 0.427 173 G N 1.678 110.551 108.800 0.122 0.000 2.557 173 G HA2 0.321 4.281 3.960 0.000 0.000 0.302 173 G HA3 0.321 4.281 3.960 0.000 0.000 0.302 173 G C -0.684 174.324 174.900 0.180 0.000 1.311 173 G CA -0.589 44.609 45.100 0.163 0.000 1.030 173 G HN 0.646 nan 8.290 nan 0.000 0.509 174 S N -0.877 114.917 115.700 0.156 0.000 2.573 174 S HA 0.118 4.588 4.470 0.000 0.000 0.277 174 S C -0.343 174.387 174.600 0.217 0.000 1.346 174 S CA -0.191 58.119 58.200 0.184 0.000 1.034 174 S CB 0.495 63.782 63.200 0.145 0.000 0.879 174 S HN 0.479 nan 8.310 nan 0.000 0.528 175 W N 2.566 123.896 121.300 0.049 0.000 2.184 175 W HA 0.450 5.110 4.660 0.000 0.000 0.338 175 W C 0.168 176.706 176.519 0.032 0.000 1.257 175 W CA -0.273 57.096 57.345 0.040 0.000 1.243 175 W CB 0.506 29.990 29.460 0.039 0.000 1.122 175 W HN 0.670 nan 8.180 nan 0.000 0.585 176 T N 2.949 116.896 114.554 -1.011 0.000 2.896 176 T HA 0.259 4.609 4.350 0.000 0.000 0.297 176 T C -0.090 173.443 174.700 -1.947 0.000 1.108 176 T CA -0.796 60.658 62.100 -1.077 0.000 1.004 176 T CB 1.540 70.129 68.868 -0.464 0.000 1.159 176 T HN 0.674 nan 8.240 nan 0.000 0.499 177 L N 1.430 121.929 121.223 -1.207 0.000 2.109 177 L HA 0.089 4.429 4.340 0.000 0.000 0.207 177 L C 2.375 179.032 176.870 -0.354 0.000 1.086 177 L CA 2.221 56.645 54.840 -0.692 0.000 0.760 177 L CB -1.109 40.881 42.059 -0.115 0.000 0.910 177 L HN 0.971 nan 8.230 nan 0.000 0.437 178 T N -1.617 112.747 114.554 -0.317 0.000 2.770 178 T HA 0.031 4.381 4.350 0.000 0.000 0.258 178 T C 1.670 176.261 174.700 -0.181 0.000 1.039 178 T CA 0.958 62.949 62.100 -0.183 0.000 1.143 178 T CB -0.952 67.829 68.868 -0.145 0.000 0.866 178 T HN 0.451 nan 8.240 nan 0.000 0.428 179 G N 0.298 108.943 108.800 -0.259 0.000 2.595 179 G HA2 0.456 4.416 3.960 0.000 0.000 0.213 179 G HA3 0.456 4.416 3.960 0.000 0.000 0.213 179 G C 0.919 175.678 174.900 -0.235 0.000 1.141 179 G CA 0.413 45.390 45.100 -0.204 0.000 0.806 179 G HN 0.890 nan 8.290 nan 0.000 0.530 180 G N -0.124 108.383 108.800 -0.489 0.000 2.512 180 G HA2 -0.214 3.746 3.960 0.000 0.000 0.240 180 G HA3 -0.214 3.746 3.960 0.000 0.000 0.240 180 G C -0.172 174.600 174.900 -0.214 0.000 1.246 180 G CA -0.225 44.624 45.100 -0.418 0.000 0.919 180 G HN 0.633 nan 8.290 nan 0.000 0.577 181 L N 3.115 124.412 121.223 0.124 0.000 2.319 181 L HA 0.416 4.756 4.340 0.000 0.000 0.280 181 L C -1.261 175.637 176.870 0.047 0.000 1.099 181 L CA -1.545 53.388 54.840 0.156 0.000 0.828 181 L CB 0.897 43.083 42.059 0.212 0.000 1.150 181 L HN 0.479 nan 8.230 nan 0.000 0.442 182 P HA 0.068 nan 4.420 nan 0.000 0.272 182 P C -0.864 176.428 177.300 -0.014 0.000 1.230 182 P CA -0.559 62.540 63.100 -0.002 0.000 0.788 182 P CB 0.565 32.267 31.700 0.003 0.000 0.949 183 Q N 0.000 119.783 119.800 -0.029 0.000 2.373 183 Q HA 0.350 4.690 4.340 0.000 0.000 0.255 183 Q C 0.140 176.102 176.000 -0.065 0.000 0.980 183 Q CA -0.088 55.688 55.803 -0.045 0.000 0.882 183 Q CB 0.955 29.670 28.738 -0.039 0.000 1.249 183 Q HN 0.565 nan 8.270 nan 0.000 0.438 184 A N 3.212 125.971 122.820 -0.101 0.000 2.445 184 A HA 0.095 4.415 4.320 0.000 0.000 0.242 184 A C 0.129 177.662 177.584 -0.085 0.000 1.075 184 A CA 0.016 51.974 52.037 -0.132 0.000 0.777 184 A CB 0.240 19.111 19.000 -0.214 0.000 1.013 184 A HN 0.608 nan 8.150 nan 0.000 0.493 185 K N 1.120 121.478 120.400 -0.071 0.000 2.295 185 K HA 0.176 4.496 4.320 0.000 0.000 0.270 185 K C -0.092 176.482 176.600 -0.044 0.000 1.011 185 K CA -0.095 56.165 56.287 -0.044 0.000 0.953 185 K CB 0.587 33.074 32.500 -0.021 0.000 0.956 185 K HN 0.614 nan 8.250 nan 0.000 0.477 186 K N 1.558 121.935 120.400 -0.038 0.000 2.258 186 K HA -0.020 4.300 4.320 0.000 0.000 0.264 186 K C 0.935 177.513 176.600 -0.036 0.000 1.007 186 K CA 0.261 56.526 56.287 -0.037 0.000 0.941 186 K CB 0.613 33.092 32.500 -0.035 0.000 0.966 186 K HN 0.487 nan 8.250 nan 0.000 0.480 187 E N 1.016 121.193 120.200 -0.038 0.000 2.085 187 E HA -0.228 4.122 4.350 0.000 0.000 0.194 187 E C 0.977 177.546 176.600 -0.051 0.000 0.994 187 E CA 1.767 58.140 56.400 -0.044 0.000 0.801 187 E CB 0.029 29.697 29.700 -0.053 0.000 0.743 187 E HN 0.674 nan 8.360 nan 0.000 0.453 188 D N 0.361 120.732 120.400 -0.049 0.000 2.350 188 D HA -0.160 4.480 4.640 0.000 0.000 0.216 188 D C 1.217 177.482 176.300 -0.059 0.000 0.968 188 D CA 0.750 54.718 54.000 -0.053 0.000 0.894 188 D CB -0.311 40.463 40.800 -0.045 0.000 0.909 188 D HN 0.243 nan 8.370 nan 0.000 0.520 189 E N -0.532 119.637 120.200 -0.052 0.000 2.216 189 E HA 0.090 4.441 4.350 0.000 0.000 0.192 189 E C 0.204 176.762 176.600 -0.071 0.000 0.988 189 E CA 0.179 56.547 56.400 -0.054 0.000 0.834 189 E CB 0.200 29.877 29.700 -0.039 0.000 0.772 189 E HN 0.329 nan 8.360 nan 0.000 0.479 190 L N 1.864 123.044 121.223 -0.071 0.000 2.272 190 L HA 0.183 4.523 4.340 0.000 0.000 0.289 190 L C -1.638 175.126 176.870 -0.177 0.000 1.032 190 L CA -1.702 53.081 54.840 -0.095 0.000 0.810 190 L CB 1.081 43.131 42.059 -0.015 0.000 1.205 190 L HN -0.110 nan 8.230 nan 0.000 0.422 191 P HA -0.122 nan 4.420 nan 0.000 0.213 191 P C -0.021 176.994 177.300 -0.476 0.000 1.170 191 P CA 1.260 64.012 63.100 -0.580 0.000 0.893 191 P CB 0.061 31.117 31.700 -1.074 0.000 0.784 192 F N -1.786 118.187 119.950 0.037 0.000 2.399 192 F HA 0.407 4.934 4.527 0.000 0.000 0.328 192 F C 1.078 176.957 175.800 0.132 0.000 1.084 192 F CA -0.931 57.105 58.000 0.059 0.000 1.053 192 F CB 0.339 39.339 39.000 0.000 0.000 1.209 192 F HN -0.078 nan 8.300 nan 0.000 0.502 193 H N 1.272 120.474 119.070 0.219 0.000 2.587 193 H HA 0.665 5.222 4.556 0.000 0.000 0.325 193 H C -1.648 173.753 175.328 0.121 0.000 1.012 193 H CA -0.703 55.426 56.048 0.134 0.000 1.213 193 H CB 1.396 31.215 29.762 0.095 0.000 1.431 193 H HN 0.491 nan 8.280 nan 0.000 0.492 194 V N 5.775 125.690 119.914 0.002 0.000 2.680 194 V HA 0.203 4.323 4.120 0.000 0.000 0.309 194 V C -0.278 175.682 176.094 -0.223 0.000 1.052 194 V CA -0.897 61.348 62.300 -0.092 0.000 0.908 194 V CB 1.983 33.880 31.823 0.123 0.000 1.001 194 V HN 0.495 nan 8.190 nan 0.000 0.431 195 V N 3.386 123.162 119.914 -0.230 0.000 2.383 195 V HA 0.715 4.835 4.120 0.000 0.000 0.275 195 V C 0.438 176.461 176.094 -0.117 0.000 1.036 195 V CA -0.297 61.861 62.300 -0.237 0.000 0.889 195 V CB 1.387 33.035 31.823 -0.291 0.000 0.985 195 V HN 1.011 nan 8.190 nan 0.000 0.459 196 A N 5.063 127.808 122.820 -0.124 0.000 2.273 196 A HA 0.692 5.012 4.320 0.000 0.000 0.315 196 A C -0.989 176.454 177.584 -0.235 0.000 1.256 196 A CA -0.450 51.564 52.037 -0.038 0.000 0.851 196 A CB 0.278 19.296 19.000 0.031 0.000 1.172 196 A HN 0.722 nan 8.150 nan 0.000 0.508 197 Y N 1.705 121.759 120.300 -0.412 0.000 2.393 197 Y HA 0.153 4.703 4.550 0.000 0.000 0.338 197 Y C 0.634 175.993 175.900 -0.902 0.000 1.029 197 Y CA 0.421 58.116 58.100 -0.675 0.000 1.239 197 Y CB 0.892 38.822 38.460 -0.883 0.000 1.170 197 Y HN 0.717 nan 8.280 nan 0.000 0.515 198 D N 4.156 124.259 120.400 -0.495 0.000 2.402 198 D HA 0.044 4.684 4.640 0.000 0.000 0.235 198 D C -0.644 175.494 176.300 -0.270 0.000 1.226 198 D CA 0.165 53.973 54.000 -0.320 0.000 0.918 198 D CB -0.181 40.551 40.800 -0.113 0.000 1.043 198 D HN 0.285 nan 8.370 nan 0.000 0.506 199 F N 1.364 121.313 119.950 -0.002 0.000 2.750 199 F HA 0.357 4.885 4.527 0.000 0.000 0.297 199 F C 1.638 177.415 175.800 -0.039 0.000 1.138 199 F CA -0.619 57.376 58.000 -0.009 0.000 1.346 199 F CB 0.297 39.258 39.000 -0.065 0.000 0.965 199 F HN 0.528 nan 8.300 nan 0.000 0.514 200 G N 0.479 109.333 108.800 0.089 0.000 2.427 200 G HA2 0.092 4.052 3.960 0.000 0.000 0.193 200 G HA3 0.092 4.052 3.960 0.000 0.000 0.193 200 G C 0.184 175.066 174.900 -0.029 0.000 1.086 200 G CA -0.442 44.659 45.100 0.001 0.000 0.818 200 G HN 0.600 nan 8.290 nan 0.000 0.490 201 A N 0.008 122.806 122.820 -0.036 0.000 2.498 201 A HA 0.577 4.897 4.320 0.000 0.000 0.239 201 A C 0.735 178.283 177.584 -0.060 0.000 1.068 201 A CA 0.576 52.581 52.037 -0.054 0.000 0.766 201 A CB 0.374 19.335 19.000 -0.065 0.000 1.003 201 A HN 0.504 nan 8.150 nan 0.000 0.497 202 K N 1.327 121.686 120.400 -0.069 0.000 2.234 202 K HA 0.221 4.541 4.320 0.000 0.000 0.282 202 K C 1.064 177.593 176.600 -0.119 0.000 1.039 202 K CA -0.385 55.870 56.287 -0.053 0.000 0.928 202 K CB 1.029 33.507 32.500 -0.035 0.000 1.039 202 K HN 0.739 nan 8.250 nan 0.000 0.470 203 R N 1.687 122.121 120.500 -0.109 0.000 2.103 203 R HA -0.271 4.069 4.340 0.000 0.000 0.242 203 R C 1.857 178.094 176.300 -0.105 0.000 1.142 203 R CA 2.560 58.548 56.100 -0.186 0.000 0.960 203 R CB -0.305 30.005 30.300 0.017 0.000 0.858 203 R HN 0.771 nan 8.270 nan 0.000 0.439 204 N N 0.318 119.004 118.700 -0.023 0.000 2.166 204 N HA -0.151 4.589 4.740 0.000 0.000 0.186 204 N C 1.551 177.047 175.510 -0.023 0.000 1.019 204 N CA 1.416 54.471 53.050 0.008 0.000 0.856 204 N CB -0.160 38.337 38.487 0.017 0.000 0.993 204 N HN 0.144 nan 8.380 nan 0.000 0.426 205 I N 0.435 120.978 120.570 -0.045 0.000 2.394 205 I HA -0.158 4.012 4.170 0.000 0.000 0.251 205 I C 2.166 178.239 176.117 -0.074 0.000 1.136 205 I CA 0.838 62.136 61.300 -0.004 0.000 1.425 205 I CB -1.026 37.009 38.000 0.058 0.000 1.079 205 I HN 0.271 nan 8.210 nan 0.000 0.425 206 L N 0.785 121.879 121.223 -0.215 0.000 1.976 206 L HA -0.182 4.158 4.340 0.000 0.000 0.209 206 L C 2.892 179.743 176.870 -0.033 0.000 1.071 206 L CA 1.489 56.129 54.840 -0.334 0.000 0.746 206 L CB -0.786 40.709 42.059 -0.940 0.000 0.890 206 L HN 0.125 nan 8.230 nan 0.000 0.432 207 R N -0.383 120.178 120.500 0.102 0.000 2.140 207 R HA -0.248 4.092 4.340 0.000 0.000 0.250 207 R C 2.310 178.705 176.300 0.159 0.000 1.150 207 R CA 1.833 58.100 56.100 0.279 0.000 0.966 207 R CB -0.401 30.056 30.300 0.261 0.000 0.869 207 R HN 0.362 nan 8.270 nan 0.000 0.445 208 M N -0.008 119.623 119.600 0.053 0.000 2.213 208 M HA -0.162 4.318 4.480 0.000 0.000 0.263 208 M C 1.826 178.197 176.300 0.118 0.000 1.062 208 M CA 1.501 56.776 55.300 -0.041 0.000 1.105 208 M CB 0.020 32.415 32.600 -0.341 0.000 1.385 208 M HN 0.155 nan 8.290 nan 0.000 0.417 209 L N -1.767 119.583 121.223 0.212 0.000 2.209 209 L HA -0.067 4.273 4.340 0.000 0.000 0.207 209 L C 2.238 179.247 176.870 0.232 0.000 1.094 209 L CA 0.187 55.197 54.840 0.283 0.000 0.790 209 L CB -0.493 41.657 42.059 0.153 0.000 0.932 209 L HN 0.009 nan 8.230 nan 0.000 0.447 210 V N 0.092 120.138 119.914 0.220 0.000 2.332 210 V HA -0.312 3.808 4.120 0.000 0.000 0.248 210 V C 2.077 178.272 176.094 0.168 0.000 1.055 210 V CA 1.965 64.394 62.300 0.216 0.000 1.038 210 V CB -0.458 31.520 31.823 0.258 0.000 0.651 210 V HN 0.431 nan 8.190 nan 0.000 0.450 211 D N -0.228 120.263 120.400 0.151 0.000 2.190 211 D HA -0.166 4.474 4.640 0.000 0.000 0.200 211 D C 2.278 178.655 176.300 0.128 0.000 0.992 211 D CA 1.135 55.202 54.000 0.112 0.000 0.854 211 D CB -0.233 40.612 40.800 0.076 0.000 0.936 211 D HN 0.333 nan 8.370 nan 0.000 0.462 212 R N -1.083 119.524 120.500 0.179 0.000 2.320 212 R HA 0.242 4.582 4.340 0.000 0.000 0.211 212 R C 1.134 177.605 176.300 0.285 0.000 0.931 212 R CA 0.558 56.788 56.100 0.216 0.000 1.071 212 R CB 0.469 30.918 30.300 0.248 0.000 1.025 212 R HN 0.180 nan 8.270 nan 0.000 0.495 213 G N -0.475 108.458 108.800 0.223 0.000 2.163 213 G HA2 -0.237 3.723 3.960 0.000 0.000 0.213 213 G HA3 -0.237 3.723 3.960 0.000 0.000 0.213 213 G C 0.000 175.032 174.900 0.220 0.000 0.991 213 G CA -0.291 44.904 45.100 0.158 0.000 0.653 213 G HN 0.305 nan 8.290 nan 0.000 0.518 214 C N 1.405 120.888 119.300 0.306 0.000 2.330 214 C HA 0.756 5.216 4.460 0.000 0.000 0.344 214 C C 0.891 176.016 174.990 0.226 0.000 1.273 214 C CA -0.945 58.257 59.018 0.307 0.000 1.879 214 C CB 0.692 28.599 27.740 0.278 0.000 2.376 214 C HN 0.678 nan 8.230 nan 0.000 0.534 215 R N 2.954 123.585 120.500 0.219 0.000 2.428 215 R HA 0.776 5.116 4.340 0.000 0.000 0.294 215 R C -1.400 175.075 176.300 0.292 0.000 1.000 215 R CA -0.350 55.870 56.100 0.200 0.000 0.960 215 R CB 0.523 30.890 30.300 0.111 0.000 1.076 215 R HN 0.803 nan 8.270 nan 0.000 0.475 216 L N 1.627 123.012 121.223 0.270 0.000 2.341 216 L HA 0.535 4.875 4.340 0.000 0.000 0.267 216 L C -0.474 176.519 176.870 0.205 0.000 1.009 216 L CA -0.995 53.988 54.840 0.238 0.000 0.819 216 L CB 2.431 44.587 42.059 0.161 0.000 1.323 216 L HN 0.585 nan 8.230 nan 0.000 0.425 217 T N 2.887 117.517 114.554 0.127 0.000 2.864 217 T HA 0.514 4.864 4.350 0.000 0.000 0.310 217 T C -0.395 174.205 174.700 -0.167 0.000 1.040 217 T CA -0.293 61.824 62.100 0.029 0.000 0.977 217 T CB 0.559 69.526 68.868 0.165 0.000 0.976 217 T HN 0.174 nan 8.240 nan 0.000 0.459 218 I N 5.288 125.643 120.570 -0.358 0.000 2.312 218 I HA 0.326 4.496 4.170 0.000 0.000 0.291 218 I C 0.523 176.335 176.117 -0.508 0.000 1.031 218 I CA -1.125 59.867 61.300 -0.513 0.000 1.293 218 I CB 0.324 37.826 38.000 -0.830 0.000 1.403 218 I HN 0.344 nan 8.210 nan 0.000 0.484 219 V N 5.920 125.587 119.914 -0.411 0.000 2.581 219 V HA 0.691 4.811 4.120 0.000 0.000 0.303 219 V C -2.600 173.310 176.094 -0.306 0.000 1.041 219 V CA -2.580 59.501 62.300 -0.365 0.000 0.907 219 V CB 1.522 33.047 31.823 -0.496 0.000 0.994 219 V HN 0.438 nan 8.190 nan 0.000 0.442 220 P HA 0.098 nan 4.420 nan 0.000 0.266 220 P C 0.881 178.187 177.300 0.010 0.000 1.193 220 P CA 0.810 63.879 63.100 -0.051 0.000 0.770 220 P CB 0.719 32.410 31.700 -0.015 0.000 0.836 221 A N 3.416 126.317 122.820 0.135 0.000 1.948 221 A HA -0.254 4.066 4.320 0.000 0.000 0.220 221 A C 1.533 179.413 177.584 0.493 0.000 1.177 221 A CA 1.784 54.113 52.037 0.486 0.000 0.636 221 A CB -1.048 18.314 19.000 0.602 0.000 0.815 221 A HN 0.621 nan 8.150 nan 0.000 0.449 222 Q N 0.295 120.132 119.800 0.061 0.000 2.322 222 Q HA 0.158 4.498 4.340 0.000 0.000 0.203 222 Q C 0.126 176.228 176.000 0.170 0.000 0.923 222 Q CA 0.249 56.038 55.803 -0.023 0.000 0.949 222 Q CB -0.469 28.076 28.738 -0.322 0.000 1.039 222 Q HN 0.416 nan 8.270 nan 0.000 0.496 223 T N 1.686 116.399 114.554 0.266 0.000 2.928 223 T HA 0.148 4.499 4.350 0.000 0.000 0.305 223 T C 0.338 175.247 174.700 0.348 0.000 1.035 223 T CA -0.168 62.050 62.100 0.197 0.000 1.145 223 T CB 0.514 69.347 68.868 -0.058 0.000 0.963 223 T HN 0.408 nan 8.240 nan 0.000 0.545 224 S N 2.016 117.839 115.700 0.205 0.000 2.576 224 S HA 0.414 4.884 4.470 0.000 0.000 0.276 224 S C 1.568 176.311 174.600 0.239 0.000 1.339 224 S CA -0.563 57.742 58.200 0.174 0.000 1.039 224 S CB 1.076 64.330 63.200 0.090 0.000 0.902 224 S HN 0.786 nan 8.310 nan 0.000 0.516 225 A N 1.705 124.581 122.820 0.094 0.000 1.969 225 A HA -0.074 4.246 4.320 0.000 0.000 0.218 225 A C 2.156 179.831 177.584 0.151 0.000 1.169 225 A CA 0.957 52.993 52.037 -0.002 0.000 0.635 225 A CB -0.622 17.920 19.000 -0.763 0.000 0.810 225 A HN 0.892 nan 8.150 nan 0.000 0.445 226 E N 0.632 120.870 120.200 0.064 0.000 2.007 226 E HA -0.229 4.121 4.350 0.000 0.000 0.194 226 E C 1.401 178.064 176.600 0.105 0.000 0.999 226 E CA 1.428 57.871 56.400 0.071 0.000 0.811 226 E CB -0.797 28.927 29.700 0.040 0.000 0.762 226 E HN 0.489 nan 8.360 nan 0.000 0.450 227 D N 0.872 121.330 120.400 0.096 0.000 2.149 227 D HA -0.140 4.500 4.640 0.000 0.000 0.194 227 D C 2.095 178.455 176.300 0.100 0.000 1.001 227 D CA 0.853 54.904 54.000 0.085 0.000 0.849 227 D CB -0.191 40.649 40.800 0.068 0.000 0.939 227 D HN -0.019 nan 8.370 nan 0.000 0.449 228 V N 0.339 120.351 119.914 0.164 0.000 2.270 228 V HA -0.190 3.930 4.120 0.000 0.000 0.245 228 V C 2.539 178.733 176.094 0.167 0.000 1.043 228 V CA 1.096 63.499 62.300 0.171 0.000 1.014 228 V CB -0.400 31.639 31.823 0.359 0.000 0.645 228 V HN 0.246 nan 8.190 nan 0.000 0.447 229 L N -0.429 120.941 121.223 0.244 0.000 2.261 229 L HA -0.212 4.128 4.340 0.000 0.000 0.216 229 L C 2.315 179.267 176.870 0.136 0.000 1.114 229 L CA 1.376 56.336 54.840 0.200 0.000 0.777 229 L CB -0.582 41.600 42.059 0.205 0.000 0.910 229 L HN 0.301 nan 8.230 nan 0.000 0.440 230 K N -0.040 120.429 120.400 0.115 0.000 2.555 230 K HA -0.028 4.292 4.320 0.000 0.000 0.193 230 K C 1.596 178.250 176.600 0.091 0.000 1.032 230 K CA 0.649 56.990 56.287 0.090 0.000 1.004 230 K CB 0.121 32.666 32.500 0.075 0.000 0.804 230 K HN 0.411 nan 8.250 nan 0.000 0.496 231 M N -0.758 118.904 119.600 0.104 0.000 2.337 231 M HA 0.093 4.573 4.480 0.000 0.000 0.256 231 M C -0.237 176.162 176.300 0.165 0.000 1.075 231 M CA -0.017 55.361 55.300 0.130 0.000 1.024 231 M CB 0.278 32.962 32.600 0.140 0.000 1.429 231 M HN -0.014 nan 8.290 nan 0.000 0.497 232 N N 2.594 121.376 118.700 0.138 0.000 2.671 232 N HA -0.079 4.661 4.740 0.000 0.000 0.261 232 N C -2.578 173.043 175.510 0.185 0.000 1.053 232 N CA 0.244 53.388 53.050 0.156 0.000 0.732 232 N CB -0.819 37.751 38.487 0.138 0.000 0.887 232 N HN 0.268 nan 8.380 nan 0.000 0.546 233 P HA 0.202 nan 4.420 nan 0.000 0.278 233 P C 0.457 177.823 177.300 0.110 0.000 1.238 233 P CA -0.210 62.894 63.100 0.007 0.000 0.794 233 P CB 0.758 32.376 31.700 -0.137 0.000 0.955 234 D N 0.328 120.796 120.400 0.112 0.000 2.234 234 D HA 0.084 4.724 4.640 0.000 0.000 0.205 234 D C 1.066 177.331 176.300 -0.059 0.000 0.962 234 D CA 1.244 55.346 54.000 0.169 0.000 0.855 234 D CB 0.175 41.090 40.800 0.192 0.000 0.951 234 D HN 0.596 nan 8.370 nan 0.000 0.500 235 G N -0.345 108.401 108.800 -0.091 0.000 2.601 235 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 235 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 235 G C -1.636 173.287 174.900 0.039 0.000 1.456 235 G CA -0.779 44.292 45.100 -0.049 0.000 0.804 235 G HN -0.017 nan 8.290 nan 0.000 0.499 236 I N 0.558 121.155 120.570 0.046 0.000 2.404 236 I HA 0.490 4.660 4.170 0.000 0.000 0.293 236 I C -1.043 175.078 176.117 0.007 0.000 0.992 236 I CA -0.737 60.513 61.300 -0.085 0.000 1.149 236 I CB 1.973 39.727 38.000 -0.411 0.000 1.315 236 I HN 0.422 nan 8.210 nan 0.000 0.446 237 F N 7.313 127.166 119.950 -0.162 0.000 2.458 237 F HA 0.607 5.134 4.527 0.000 0.000 0.336 237 F C -1.145 174.490 175.800 -0.274 0.000 1.114 237 F CA -0.707 57.116 58.000 -0.294 0.000 0.987 237 F CB 1.033 39.890 39.000 -0.238 0.000 1.130 237 F HN 0.179 nan 8.300 nan 0.000 0.458 238 L N 6.600 127.144 121.223 -1.131 0.000 2.262 238 L HA 0.385 4.726 4.340 0.000 0.000 0.288 238 L C 0.398 176.531 176.870 -1.228 0.000 1.035 238 L CA -0.690 53.650 54.840 -0.833 0.000 0.820 238 L CB 1.044 42.840 42.059 -0.440 0.000 1.204 238 L HN 0.770 nan 8.230 nan 0.000 0.424 239 S N 2.922 118.134 115.700 -0.814 0.000 2.641 239 S HA 0.284 4.754 4.470 0.000 0.000 0.261 239 S C 0.082 174.559 174.600 -0.205 0.000 1.257 239 S CA -0.826 57.063 58.200 -0.519 0.000 0.983 239 S CB 0.863 63.937 63.200 -0.209 0.000 0.990 239 S HN 0.717 nan 8.310 nan 0.000 0.572 240 N N 0.113 118.720 118.700 -0.155 0.000 2.413 240 N HA 0.647 5.387 4.740 0.000 0.000 0.266 240 N C 0.022 175.536 175.510 0.006 0.000 1.238 240 N CA -0.259 52.736 53.050 -0.092 0.000 0.972 240 N CB 0.819 39.200 38.487 -0.177 0.000 1.210 240 N HN 1.044 nan 8.380 nan 0.000 0.547 241 G N -1.163 107.648 108.800 0.018 0.000 2.368 241 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 241 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 241 G C -3.302 171.596 174.900 -0.004 0.000 1.467 241 G CA -0.860 44.255 45.100 0.025 0.000 0.804 241 G HN 0.471 nan 8.290 nan 0.000 0.535 242 P HA 0.464 nan 4.420 nan 0.000 0.277 242 P C 1.175 178.485 177.300 0.017 0.000 1.276 242 P CA 1.103 64.203 63.100 0.001 0.000 0.788 242 P CB 0.338 32.046 31.700 0.013 0.000 1.114 243 G N -0.027 108.826 108.800 0.089 0.000 2.586 243 G HA2 -0.248 3.712 3.960 0.000 0.000 0.308 243 G HA3 -0.248 3.712 3.960 0.000 0.000 0.308 243 G C -0.409 174.399 174.900 -0.154 0.000 1.317 243 G CA 0.112 45.285 45.100 0.121 0.000 0.922 243 G HN 0.700 nan 8.290 nan 0.000 0.551 244 D N 1.111 121.203 120.400 -0.513 0.000 2.358 244 D HA 0.335 4.975 4.640 0.000 0.000 0.258 244 D C -0.288 175.611 176.300 -0.669 0.000 1.223 244 D CA -1.533 51.758 54.000 -1.183 0.000 0.886 244 D CB 1.226 41.492 40.800 -0.890 0.000 1.120 244 D HN 0.058 nan 8.370 nan 0.000 0.482 245 P HA -0.057 nan 4.420 nan 0.000 0.222 245 P C 1.028 178.052 177.300 -0.460 0.000 1.153 245 P CA 0.669 63.468 63.100 -0.501 0.000 0.798 245 P CB 0.164 31.598 31.700 -0.443 0.000 0.796 246 A N 1.893 124.452 122.820 -0.434 0.000 1.873 246 A HA -0.142 4.178 4.320 0.000 0.000 0.218 246 A C -0.023 177.374 177.584 -0.312 0.000 1.193 246 A CA 2.342 54.178 52.037 -0.335 0.000 0.629 246 A CB -2.422 16.411 19.000 -0.278 0.000 0.826 246 A HN 0.241 nan 8.150 nan 0.000 0.447 247 P HA -0.030 nan 4.420 nan 0.000 0.228 247 P C 0.006 177.105 177.300 -0.334 0.000 1.151 247 P CA 0.580 63.534 63.100 -0.243 0.000 0.770 247 P CB -0.673 30.919 31.700 -0.180 0.000 0.786 248 C N 2.832 121.823 119.300 -0.514 0.000 3.183 248 C HA 0.053 4.513 4.460 0.000 0.000 0.545 248 C C 1.982 176.448 174.990 -0.873 0.000 1.044 248 C CA -0.587 57.840 59.018 -0.984 0.000 1.117 248 C CB -2.119 24.999 27.740 -1.036 0.000 1.393 248 C HN 0.390 nan 8.230 nan 0.000 0.611 249 D N 1.983 122.046 120.400 -0.562 0.000 2.116 249 D HA -0.296 4.344 4.640 0.000 0.000 0.193 249 D C 1.570 177.697 176.300 -0.288 0.000 0.998 249 D CA 1.982 55.789 54.000 -0.321 0.000 0.836 249 D CB -0.787 39.923 40.800 -0.151 0.000 0.951 249 D HN 0.650 nan 8.370 nan 0.000 0.449 250 Y N 0.930 121.176 120.300 -0.089 0.000 2.096 250 Y HA -0.170 4.381 4.550 0.000 0.000 0.278 250 Y C 2.753 178.606 175.900 -0.079 0.000 1.192 250 Y CA 1.436 59.503 58.100 -0.054 0.000 1.143 250 Y CB -1.300 37.159 38.460 -0.002 0.000 0.963 250 Y HN 0.133 nan 8.280 nan 0.000 0.505 251 A N 0.789 123.452 122.820 -0.262 0.000 1.903 251 A HA 0.021 4.341 4.320 0.000 0.000 0.213 251 A C 2.202 179.629 177.584 -0.263 0.000 1.185 251 A CA 1.325 53.232 52.037 -0.216 0.000 0.628 251 A CB -1.063 17.723 19.000 -0.356 0.000 0.830 251 A HN 0.509 nan 8.150 nan 0.000 0.446 252 I N 0.029 120.407 120.570 -0.320 0.000 2.151 252 I HA -0.293 3.877 4.170 0.000 0.000 0.243 252 I C 2.613 178.612 176.117 -0.197 0.000 1.080 252 I CA 1.900 63.048 61.300 -0.255 0.000 1.339 252 I CB -0.900 36.949 38.000 -0.252 0.000 1.039 252 I HN 0.231 nan 8.210 nan 0.000 0.409 253 T N 0.740 115.188 114.554 -0.178 0.000 2.570 253 T HA -0.309 4.041 4.350 0.000 0.000 0.266 253 T C 2.093 176.671 174.700 -0.202 0.000 1.071 253 T CA 2.025 64.033 62.100 -0.153 0.000 1.172 253 T CB -0.618 68.185 68.868 -0.109 0.000 0.864 253 T HN 0.524 nan 8.240 nan 0.000 0.421 254 A N 0.882 123.573 122.820 -0.216 0.000 1.903 254 A HA -0.141 4.179 4.320 0.000 0.000 0.219 254 A C 2.335 179.521 177.584 -0.662 0.000 1.191 254 A CA 1.808 53.599 52.037 -0.411 0.000 0.638 254 A CB -1.017 17.865 19.000 -0.198 0.000 0.823 254 A HN 0.559 nan 8.150 nan 0.000 0.451 255 I N -0.930 119.492 120.570 -0.247 0.000 2.118 255 I HA -0.369 3.801 4.170 0.000 0.000 0.241 255 I C 2.832 178.886 176.117 -0.105 0.000 1.070 255 I CA 1.971 63.269 61.300 -0.003 0.000 1.327 255 I CB -0.463 37.511 38.000 -0.044 0.000 1.034 255 I HN 0.450 nan 8.210 nan 0.000 0.405 256 Q N 0.274 119.981 119.800 -0.155 0.000 2.217 256 Q HA -0.302 4.039 4.340 0.000 0.000 0.209 256 Q C 2.114 178.026 176.000 -0.146 0.000 0.988 256 Q CA 1.811 57.538 55.803 -0.126 0.000 0.878 256 Q CB -0.001 28.661 28.738 -0.127 0.000 0.909 256 Q HN 0.277 nan 8.270 nan 0.000 0.424 257 K N -0.098 120.132 120.400 -0.284 0.000 1.973 257 K HA -0.126 4.194 4.320 0.000 0.000 0.212 257 K C 1.587 178.066 176.600 -0.202 0.000 1.047 257 K CA 1.489 57.592 56.287 -0.308 0.000 0.937 257 K CB -0.432 31.772 32.500 -0.494 0.000 0.721 257 K HN 0.115 nan 8.250 nan 0.000 0.440 258 F N 1.032 120.980 119.950 -0.005 0.000 2.184 258 F HA -0.180 4.347 4.527 0.000 0.000 0.301 258 F C 1.804 177.599 175.800 -0.007 0.000 1.076 258 F CA 0.972 58.972 58.000 -0.001 0.000 1.295 258 F CB -0.928 38.068 39.000 -0.006 0.000 1.026 258 F HN -0.042 nan 8.300 nan 0.000 0.494 259 L N -0.451 120.849 121.223 0.129 0.000 2.456 259 L HA -0.153 4.187 4.340 0.000 0.000 0.224 259 L C 1.925 178.827 176.870 0.053 0.000 1.148 259 L CA 1.041 55.926 54.840 0.076 0.000 0.825 259 L CB -0.614 41.467 42.059 0.038 0.000 0.937 259 L HN 0.179 nan 8.230 nan 0.000 0.450 260 E N -1.071 119.152 120.200 0.039 0.000 2.318 260 E HA -0.012 4.338 4.350 0.000 0.000 0.193 260 E C 0.940 177.576 176.600 0.060 0.000 0.998 260 E CA 0.228 56.649 56.400 0.035 0.000 0.859 260 E CB 0.271 29.979 29.700 0.013 0.000 0.812 260 E HN 0.261 nan 8.360 nan 0.000 0.492 261 T N 0.229 114.833 114.554 0.084 0.000 2.732 261 T HA 0.022 4.372 4.350 0.000 0.000 0.287 261 T C 0.372 175.136 174.700 0.106 0.000 0.993 261 T CA -0.134 62.032 62.100 0.111 0.000 0.966 261 T CB 0.419 69.375 68.868 0.148 0.000 1.047 261 T HN -0.062 nan 8.240 nan 0.000 0.527 262 D N 0.207 120.688 120.400 0.135 0.000 2.431 262 D HA 0.268 4.908 4.640 0.000 0.000 0.213 262 D C 0.461 176.747 176.300 -0.023 0.000 1.130 262 D CA -0.030 54.050 54.000 0.133 0.000 0.834 262 D CB 0.157 41.083 40.800 0.209 0.000 0.985 262 D HN 0.400 nan 8.370 nan 0.000 0.504 263 I N 2.438 122.904 120.570 -0.173 0.000 2.692 263 I HA 0.059 4.229 4.170 0.000 0.000 0.284 263 I C -2.051 173.872 176.117 -0.325 0.000 1.159 263 I CA -1.347 59.586 61.300 -0.612 0.000 1.423 263 I CB 0.352 38.134 38.000 -0.363 0.000 1.380 263 I HN -0.314 nan 8.210 nan 0.000 0.580 264 P HA 0.205 nan 4.420 nan 0.000 0.281 264 P C -0.781 176.583 177.300 0.106 0.000 1.252 264 P CA -0.113 62.957 63.100 -0.050 0.000 0.778 264 P CB 1.018 32.700 31.700 -0.030 0.000 0.895 265 V N 5.215 125.194 119.914 0.109 0.000 2.487 265 V HA 0.482 4.602 4.120 0.000 0.000 0.298 265 V C -0.743 175.301 176.094 -0.083 0.000 1.028 265 V CA -0.459 61.842 62.300 0.002 0.000 0.860 265 V CB 1.405 33.202 31.823 -0.043 0.000 0.991 265 V HN 0.383 nan 8.190 nan 0.000 0.427 266 F N 3.748 123.345 119.950 -0.589 0.000 2.518 266 F HA 0.875 5.403 4.527 0.000 0.000 0.323 266 F C 0.202 175.521 175.800 -0.803 0.000 1.129 266 F CA -0.983 56.443 58.000 -0.957 0.000 0.920 266 F CB 1.798 39.799 39.000 -1.664 0.000 1.160 266 F HN 0.558 nan 8.300 nan 0.000 0.440 267 G N 5.906 114.106 108.800 -1.000 0.000 2.519 267 G HA2 0.706 4.666 3.960 0.000 0.000 0.307 267 G HA3 0.706 4.666 3.960 0.000 0.000 0.307 267 G C -2.045 172.304 174.900 -0.918 0.000 1.266 267 G CA -0.677 43.844 45.100 -0.965 0.000 0.970 267 G HN 0.445 nan 8.290 nan 0.000 0.481 268 I N 0.655 120.784 120.570 -0.734 0.000 2.569 268 I HA 0.351 4.521 4.170 0.000 0.000 0.290 268 I C 0.980 176.943 176.117 -0.256 0.000 1.088 268 I CA -0.298 60.746 61.300 -0.428 0.000 1.047 268 I CB 0.741 38.518 38.000 -0.371 0.000 1.237 268 I HN 0.965 nan 8.210 nan 0.000 0.421 269 C N 5.175 124.366 119.300 -0.182 0.000 0.385 269 C HA -0.338 4.122 4.460 0.000 0.000 0.026 269 C C 2.280 177.200 174.990 -0.118 0.000 0.223 269 C CA 1.643 60.584 59.018 -0.130 0.000 0.515 269 C CB -1.600 26.158 27.740 0.029 0.000 3.212 269 C HN 0.894 nan 8.230 nan 0.000 1.116 270 L N 2.036 123.196 121.223 -0.104 0.000 2.021 270 L HA 0.083 4.423 4.340 0.000 0.000 0.215 270 L C 2.529 179.264 176.870 -0.225 0.000 1.074 270 L CA 3.580 58.326 54.840 -0.157 0.000 0.760 270 L CB -1.143 40.836 42.059 -0.133 0.000 0.889 270 L HN 0.921 nan 8.230 nan 0.000 0.433 271 G N -1.977 106.708 108.800 -0.191 0.000 2.469 271 G HA2 -0.421 3.539 3.960 0.000 0.000 0.219 271 G HA3 -0.421 3.539 3.960 0.000 0.000 0.219 271 G C 1.472 176.205 174.900 -0.279 0.000 1.150 271 G CA 1.184 46.138 45.100 -0.242 0.000 0.763 271 G HN 0.700 nan 8.290 nan 0.000 0.561 272 H N 0.364 119.225 119.070 -0.348 0.000 2.387 272 H HA -0.039 4.517 4.556 0.000 0.000 0.299 272 H C 2.519 177.695 175.328 -0.252 0.000 1.099 272 H CA 2.165 58.032 56.048 -0.301 0.000 1.315 272 H CB -0.203 29.385 29.762 -0.289 0.000 1.380 272 H HN 0.441 nan 8.280 nan 0.000 0.513 273 Q N -0.005 119.554 119.800 -0.402 0.000 2.119 273 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 273 Q C 2.499 178.265 176.000 -0.389 0.000 0.972 273 Q CA 1.506 57.043 55.803 -0.442 0.000 0.847 273 Q CB 0.038 28.596 28.738 -0.299 0.000 0.903 273 Q HN 0.498 nan 8.270 nan 0.000 0.433 274 L N 0.110 121.109 121.223 -0.372 0.000 2.141 274 L HA -0.167 4.174 4.340 0.000 0.000 0.209 274 L C 2.242 178.935 176.870 -0.295 0.000 1.094 274 L CA 0.267 54.887 54.840 -0.367 0.000 0.763 274 L CB -0.310 41.479 42.059 -0.450 0.000 0.908 274 L HN 0.278 nan 8.230 nan 0.000 0.437 275 L N 0.391 121.444 121.223 -0.284 0.000 1.976 275 L HA -0.153 4.187 4.340 0.000 0.000 0.209 275 L C 2.684 179.426 176.870 -0.213 0.000 1.071 275 L CA 2.167 56.874 54.840 -0.222 0.000 0.746 275 L CB -0.860 41.070 42.059 -0.216 0.000 0.890 275 L HN 0.133 nan 8.230 nan 0.000 0.432 276 A N -0.513 122.135 122.820 -0.286 0.000 1.917 276 A HA -0.216 4.104 4.320 0.000 0.000 0.219 276 A C 2.329 179.798 177.584 -0.191 0.000 1.182 276 A CA 2.215 54.108 52.037 -0.241 0.000 0.633 276 A CB -1.012 17.788 19.000 -0.334 0.000 0.819 276 A HN 0.538 nan 8.150 nan 0.000 0.448 277 L N -0.977 120.113 121.223 -0.221 0.000 1.994 277 L HA -0.215 4.125 4.340 0.000 0.000 0.208 277 L C 3.159 179.929 176.870 -0.167 0.000 1.071 277 L CA 1.178 55.899 54.840 -0.197 0.000 0.745 277 L CB -0.595 41.319 42.059 -0.242 0.000 0.892 277 L HN 0.452 nan 8.230 nan 0.000 0.431 278 A N -0.606 122.109 122.820 -0.176 0.000 1.948 278 A HA -0.211 4.109 4.320 0.000 0.000 0.220 278 A C 2.229 179.750 177.584 -0.105 0.000 1.177 278 A CA 2.199 54.150 52.037 -0.142 0.000 0.636 278 A CB -0.602 18.317 19.000 -0.136 0.000 0.815 278 A HN 0.466 nan 8.150 nan 0.000 0.449 279 S N -1.333 114.308 115.700 -0.098 0.000 2.650 279 S HA 0.374 4.844 4.470 0.000 0.000 0.219 279 S C 1.280 175.843 174.600 -0.063 0.000 0.960 279 S CA 0.740 58.901 58.200 -0.065 0.000 0.925 279 S CB -0.120 63.051 63.200 -0.047 0.000 0.775 279 S HN 1.711 nan 8.310 nan 0.000 0.525 280 G N 0.920 109.671 108.800 -0.081 0.000 2.132 280 G HA2 -0.134 3.826 3.960 0.000 0.000 0.234 280 G HA3 -0.134 3.826 3.960 0.000 0.000 0.234 280 G C 0.152 175.008 174.900 -0.073 0.000 0.989 280 G CA -0.077 44.979 45.100 -0.072 0.000 0.676 280 G HN 0.837 nan 8.290 nan 0.000 0.522 281 A N -0.679 122.087 122.820 -0.090 0.000 2.239 281 A HA 0.879 5.199 4.320 0.000 0.000 0.303 281 A C 0.350 177.874 177.584 -0.099 0.000 1.114 281 A CA 0.012 51.997 52.037 -0.087 0.000 0.871 281 A CB 0.793 19.737 19.000 -0.094 0.000 1.201 281 A HN 0.381 nan 8.150 nan 0.000 0.506 282 K N -0.225 120.124 120.400 -0.086 0.000 2.259 282 K HA 0.586 4.906 4.320 0.000 0.000 0.249 282 K C -0.644 175.905 176.600 -0.085 0.000 0.942 282 K CA -0.327 55.910 56.287 -0.084 0.000 0.816 282 K CB 2.027 34.491 32.500 -0.060 0.000 1.155 282 K HN 0.828 nan 8.250 nan 0.000 0.428 283 T N -1.492 113.010 114.554 -0.087 0.000 2.885 283 T HA 0.713 5.063 4.350 0.000 0.000 0.285 283 T C -0.256 174.442 174.700 -0.003 0.000 1.019 283 T CA -0.839 61.224 62.100 -0.062 0.000 1.010 283 T CB 1.138 69.942 68.868 -0.106 0.000 1.022 283 T HN 0.330 nan 8.240 nan 0.000 0.466 284 V N -0.517 119.423 119.914 0.044 0.000 3.074 284 V HA 0.743 4.863 4.120 0.000 0.000 0.314 284 V C -0.403 175.785 176.094 0.157 0.000 1.117 284 V CA -1.425 60.921 62.300 0.075 0.000 1.014 284 V CB 1.759 33.588 31.823 0.011 0.000 1.057 284 V HN 1.164 nan 8.190 nan 0.000 0.438 285 K N 2.388 122.849 120.400 0.102 0.000 2.201 285 K HA 0.590 4.910 4.320 0.000 0.000 0.278 285 K C -0.161 176.279 176.600 -0.267 0.000 1.027 285 K CA -0.613 55.540 56.287 -0.223 0.000 0.909 285 K CB 1.165 33.450 32.500 -0.358 0.000 1.062 285 K HN 0.824 nan 8.250 nan 0.000 0.465 286 M N 3.218 122.601 119.600 -0.362 0.000 2.198 286 M HA 0.050 4.530 4.480 0.000 0.000 0.315 286 M C 1.525 177.643 176.300 -0.303 0.000 1.134 286 M CA 0.141 55.240 55.300 -0.335 0.000 1.171 286 M CB 0.581 32.904 32.600 -0.461 0.000 1.413 286 M HN 0.670 nan 8.290 nan 0.000 0.467 287 K N 1.264 121.487 120.400 -0.296 0.000 2.001 287 K HA -0.190 4.130 4.320 0.000 0.000 0.214 287 K C 0.955 177.506 176.600 -0.082 0.000 1.050 287 K CA 2.305 58.482 56.287 -0.183 0.000 0.934 287 K CB 0.008 32.415 32.500 -0.156 0.000 0.718 287 K HN 0.733 nan 8.250 nan 0.000 0.443 288 F N -2.633 117.282 119.950 -0.059 0.000 2.915 288 F HA 0.461 4.988 4.527 0.000 0.000 0.347 288 F C 0.371 176.118 175.800 -0.089 0.000 1.104 288 F CA -0.116 57.856 58.000 -0.048 0.000 1.126 288 F CB 0.291 39.318 39.000 0.045 0.000 1.145 288 F HN 0.247 nan 8.300 nan 0.000 0.541 289 G N 1.206 109.759 108.800 -0.411 0.000 2.615 289 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 289 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 289 G C -1.217 173.412 174.900 -0.453 0.000 1.339 289 G CA -0.388 44.413 45.100 -0.498 0.000 0.884 289 G HN 0.756 nan 8.290 nan 0.000 0.559 290 H N 0.187 118.710 119.070 -0.911 0.000 2.970 290 H HA 0.546 5.102 4.556 0.000 0.000 0.315 290 H C -1.015 173.791 175.328 -0.868 0.000 0.992 290 H CA -0.591 55.044 56.048 -0.689 0.000 1.363 290 H CB 1.172 30.452 29.762 -0.804 0.000 1.532 290 H HN 0.599 nan 8.280 nan 0.000 0.514 291 H N 2.060 121.126 119.070 -0.007 0.000 3.013 291 H HA 0.584 5.140 4.556 0.000 0.000 0.326 291 H C 0.136 175.513 175.328 0.082 0.000 0.973 291 H CA -0.462 55.602 56.048 0.026 0.000 1.369 291 H CB 1.910 31.689 29.762 0.028 0.000 1.598 291 H HN 0.926 nan 8.280 nan 0.000 0.518 292 G N 0.298 109.207 108.800 0.183 0.000 2.315 292 G HA2 0.386 4.346 3.960 0.000 0.000 0.294 292 G HA3 0.386 4.346 3.960 0.000 0.000 0.294 292 G C -0.183 174.797 174.900 0.135 0.000 1.300 292 G CA -0.245 44.965 45.100 0.182 0.000 0.843 292 G HN 0.685 nan 8.290 nan 0.000 0.527 293 G N -0.691 108.187 108.800 0.129 0.000 3.839 293 G HA2 0.374 4.334 3.960 0.000 0.000 0.286 293 G HA3 0.374 4.334 3.960 0.000 0.000 0.286 293 G C 0.465 175.414 174.900 0.081 0.000 1.005 293 G CA 0.799 45.956 45.100 0.095 0.000 0.824 293 G HN 1.028 nan 8.290 nan 0.000 0.489 294 N N -0.873 117.884 118.700 0.094 0.000 2.238 294 N HA 0.089 4.829 4.740 0.000 0.000 0.235 294 N C -0.323 175.128 175.510 -0.098 0.000 1.209 294 N CA -0.664 52.411 53.050 0.043 0.000 0.879 294 N CB -0.534 38.014 38.487 0.101 0.000 1.136 294 N HN 0.283 nan 8.380 nan 0.000 0.517 295 H N 2.800 121.738 119.070 -0.219 0.000 3.026 295 H HA 0.193 4.749 4.556 0.000 0.000 0.289 295 H C -2.173 172.880 175.328 -0.459 0.000 1.022 295 H CA -1.049 54.682 56.048 -0.528 0.000 1.477 295 H CB 0.888 30.450 29.762 -0.333 0.000 1.510 295 H HN 0.141 nan 8.280 nan 0.000 0.535 296 P HA 0.038 nan 4.420 nan 0.000 0.287 296 P C -1.007 176.243 177.300 -0.083 0.000 1.307 296 P CA -0.164 62.748 63.100 -0.314 0.000 0.777 296 P CB 1.188 32.667 31.700 -0.368 0.000 0.883 297 V N 4.815 124.767 119.914 0.063 0.000 2.495 297 V HA 0.363 4.483 4.120 0.000 0.000 0.298 297 V C 0.488 176.682 176.094 0.167 0.000 1.031 297 V CA -0.702 61.697 62.300 0.165 0.000 0.871 297 V CB 1.933 33.916 31.823 0.268 0.000 0.988 297 V HN 0.431 nan 8.190 nan 0.000 0.432 298 K N 2.942 123.440 120.400 0.162 0.000 2.183 298 K HA 0.309 4.629 4.320 0.000 0.000 0.274 298 K C -0.516 176.164 176.600 0.133 0.000 1.009 298 K CA -0.547 55.813 56.287 0.123 0.000 0.888 298 K CB 1.042 33.588 32.500 0.077 0.000 1.078 298 K HN 0.717 nan 8.250 nan 0.000 0.459 299 D N 5.181 125.617 120.400 0.061 0.000 2.453 299 D HA -0.005 4.635 4.640 0.000 0.000 0.223 299 D C 1.217 177.445 176.300 -0.120 0.000 1.183 299 D CA -0.464 53.450 54.000 -0.144 0.000 0.933 299 D CB 0.751 41.508 40.800 -0.072 0.000 1.038 299 D HN 0.419 nan 8.370 nan 0.000 0.513 300 V N 1.583 121.424 119.914 -0.121 0.000 2.660 300 V HA -0.228 3.892 4.120 0.000 0.000 0.257 300 V C 1.733 177.783 176.094 -0.072 0.000 1.088 300 V CA 1.409 63.671 62.300 -0.063 0.000 1.106 300 V CB -0.692 31.109 31.823 -0.036 0.000 0.686 300 V HN 0.345 nan 8.190 nan 0.000 0.481 301 E N 0.659 120.788 120.200 -0.117 0.000 2.028 301 E HA -0.096 4.254 4.350 0.000 0.000 0.190 301 E C 2.312 178.868 176.600 -0.073 0.000 0.984 301 E CA 1.334 57.676 56.400 -0.096 0.000 0.800 301 E CB -0.166 29.459 29.700 -0.125 0.000 0.758 301 E HN 0.604 nan 8.360 nan 0.000 0.448 302 K N 0.203 120.556 120.400 -0.078 0.000 2.228 302 K HA -0.017 4.303 4.320 0.000 0.000 0.202 302 K C 0.361 176.942 176.600 -0.032 0.000 1.051 302 K CA 0.491 56.747 56.287 -0.051 0.000 0.960 302 K CB 0.040 32.511 32.500 -0.049 0.000 0.743 302 K HN 0.007 nan 8.250 nan 0.000 0.458 303 N N 0.257 118.939 118.700 -0.030 0.000 2.771 303 N HA -0.140 4.600 4.740 0.000 0.000 0.249 303 N C -1.212 174.298 175.510 -0.001 0.000 1.069 303 N CA 0.687 53.730 53.050 -0.012 0.000 0.688 303 N CB -1.267 37.215 38.487 -0.009 0.000 0.928 303 N HN 0.112 nan 8.380 nan 0.000 0.551 304 V N -3.152 116.765 119.914 0.004 0.000 3.130 304 V HA 0.901 5.021 4.120 0.000 0.000 0.310 304 V C 0.178 176.291 176.094 0.031 0.000 1.158 304 V CA -0.939 61.370 62.300 0.014 0.000 1.029 304 V CB 2.421 34.250 31.823 0.010 0.000 1.057 304 V HN -0.057 nan 8.190 nan 0.000 0.436 305 V N 3.029 122.961 119.914 0.031 0.000 2.513 305 V HA 0.608 4.728 4.120 0.000 0.000 0.299 305 V C -0.016 176.103 176.094 0.042 0.000 1.035 305 V CA -0.383 61.940 62.300 0.039 0.000 0.889 305 V CB 1.577 33.412 31.823 0.021 0.000 0.988 305 V HN 0.947 nan 8.190 nan 0.000 0.440 306 M N 5.214 124.853 119.600 0.065 0.000 2.436 306 M HA 0.604 5.084 4.480 0.000 0.000 0.331 306 M C -1.100 175.229 176.300 0.049 0.000 1.135 306 M CA -0.647 54.691 55.300 0.064 0.000 0.987 306 M CB 2.062 34.716 32.600 0.090 0.000 1.687 306 M HN 0.270 nan 8.290 nan 0.000 0.445 307 I N 2.807 123.397 120.570 0.035 0.000 2.315 307 I HA 0.345 4.515 4.170 0.000 0.000 0.291 307 I C 0.473 176.624 176.117 0.056 0.000 1.006 307 I CA -0.082 61.226 61.300 0.014 0.000 1.265 307 I CB 0.778 38.783 38.000 0.008 0.000 1.387 307 I HN 0.788 nan 8.210 nan 0.000 0.475 308 T N 2.607 117.206 114.554 0.074 0.000 2.940 308 T HA 0.844 5.194 4.350 0.000 0.000 0.288 308 T C -0.240 174.517 174.700 0.095 0.000 1.045 308 T CA -0.918 61.254 62.100 0.120 0.000 1.018 308 T CB 2.244 71.229 68.868 0.195 0.000 1.151 308 T HN 0.611 nan 8.240 nan 0.000 0.529 309 A N 1.684 124.568 122.820 0.105 0.000 2.260 309 A HA 0.673 4.993 4.320 0.000 0.000 0.314 309 A C -0.254 177.312 177.584 -0.029 0.000 1.257 309 A CA -0.680 51.397 52.037 0.066 0.000 0.871 309 A CB 0.476 19.540 19.000 0.106 0.000 1.166 309 A HN 0.679 nan 8.150 nan 0.000 0.522 310 Q N 1.262 121.010 119.800 -0.086 0.000 2.372 310 Q HA 0.436 4.776 4.340 0.000 0.000 0.273 310 Q C -1.489 174.392 176.000 -0.199 0.000 1.078 310 Q CA -0.494 55.211 55.803 -0.164 0.000 0.806 310 Q CB 2.087 30.727 28.738 -0.163 0.000 1.332 310 Q HN 0.820 nan 8.270 nan 0.000 0.435 311 N N 1.174 119.696 118.700 -0.296 0.000 2.700 311 N HA 0.163 4.903 4.740 0.000 0.000 0.242 311 N C -1.587 173.767 175.510 -0.260 0.000 1.541 311 N CA -0.467 52.423 53.050 -0.266 0.000 0.764 311 N CB 0.519 38.860 38.487 -0.244 0.000 1.319 311 N HN 0.582 nan 8.380 nan 0.000 0.518 312 H N -3.272 115.489 119.070 -0.516 0.000 2.930 312 H HA 0.686 5.242 4.556 0.000 0.000 0.371 312 H C 0.435 175.531 175.328 -0.386 0.000 1.169 312 H CA -1.202 54.647 56.048 -0.332 0.000 1.157 312 H CB 1.556 31.174 29.762 -0.239 0.000 1.789 312 H HN 0.063 nan 8.280 nan 0.000 0.547 313 G N 1.056 109.752 108.800 -0.173 0.000 2.939 313 G HA2 0.197 4.157 3.960 0.000 0.000 0.216 313 G HA3 0.197 4.157 3.960 0.000 0.000 0.216 313 G C -0.590 173.975 174.900 -0.557 0.000 1.125 313 G CA -0.086 44.799 45.100 -0.358 0.000 0.766 313 G HN 0.375 nan 8.290 nan 0.000 0.541 314 F N -0.015 119.898 119.950 -0.062 0.000 2.598 314 F HA 0.802 5.329 4.527 0.000 0.000 0.327 314 F C 0.298 176.096 175.800 -0.004 0.000 1.057 314 F CA -1.006 56.958 58.000 -0.059 0.000 0.957 314 F CB 2.338 41.291 39.000 -0.078 0.000 1.278 314 F HN 0.089 nan 8.300 nan 0.000 0.484 315 A N 0.261 123.158 122.820 0.128 0.000 2.609 315 A HA 0.751 5.071 4.320 0.000 0.000 0.291 315 A C -1.799 175.780 177.584 -0.009 0.000 1.096 315 A CA -0.769 51.285 52.037 0.028 0.000 0.684 315 A CB 1.193 20.186 19.000 -0.013 0.000 1.282 315 A HN 0.459 nan 8.150 nan 0.000 0.412 316 V N 1.797 121.691 119.914 -0.033 0.000 2.461 316 V HA 0.238 4.358 4.120 0.000 0.000 0.275 316 V C -0.091 175.987 176.094 -0.027 0.000 1.047 316 V CA -0.121 62.140 62.300 -0.066 0.000 0.955 316 V CB 1.242 32.987 31.823 -0.129 0.000 0.988 316 V HN 0.870 nan 8.190 nan 0.000 0.471 317 D N 3.402 123.782 120.400 -0.033 0.000 2.338 317 D HA 0.049 4.689 4.640 0.000 0.000 0.255 317 D C 1.087 177.382 176.300 -0.010 0.000 1.237 317 D CA 0.187 54.176 54.000 -0.018 0.000 0.883 317 D CB 1.023 41.810 40.800 -0.021 0.000 1.087 317 D HN 0.725 nan 8.370 nan 0.000 0.485 318 E N 3.538 123.743 120.200 0.008 0.000 2.051 318 E HA -0.264 4.086 4.350 0.000 0.000 0.192 318 E C 1.727 178.333 176.600 0.011 0.000 0.991 318 E CA 1.171 57.582 56.400 0.018 0.000 0.799 318 E CB 0.016 29.736 29.700 0.033 0.000 0.748 318 E HN 0.593 nan 8.360 nan 0.000 0.449 319 A N 0.638 123.463 122.820 0.007 0.000 1.884 319 A HA -0.275 4.045 4.320 0.000 0.000 0.219 319 A C 2.475 180.057 177.584 -0.002 0.000 1.197 319 A CA 2.923 54.962 52.037 0.004 0.000 0.637 319 A CB -1.544 17.457 19.000 0.002 0.000 0.827 319 A HN 0.564 nan 8.150 nan 0.000 0.450 320 T N -2.763 111.785 114.554 -0.010 0.000 3.113 320 T HA 0.201 4.551 4.350 0.000 0.000 0.263 320 T C 0.533 175.223 174.700 -0.017 0.000 1.143 320 T CA 0.076 62.166 62.100 -0.016 0.000 1.090 320 T CB -0.676 68.176 68.868 -0.026 0.000 0.922 320 T HN 0.067 nan 8.240 nan 0.000 0.521 321 L N 3.632 124.849 121.223 -0.011 0.000 2.615 321 L HA 0.207 4.547 4.340 0.000 0.000 0.284 321 L C -1.763 175.104 176.870 -0.005 0.000 1.237 321 L CA -1.088 53.747 54.840 -0.008 0.000 0.905 321 L CB -0.089 41.975 42.059 0.009 0.000 1.149 321 L HN 0.196 nan 8.230 nan 0.000 0.499 322 P HA 0.120 nan 4.420 nan 0.000 0.275 322 P C -0.195 177.110 177.300 0.009 0.000 1.228 322 P CA -0.407 62.690 63.100 -0.005 0.000 0.786 322 P CB 0.817 32.510 31.700 -0.012 0.000 0.927 323 A N 2.694 125.520 122.820 0.010 0.000 2.216 323 A HA -0.164 4.156 4.320 0.000 0.000 0.214 323 A C 1.561 179.161 177.584 0.025 0.000 1.160 323 A CA 1.306 53.353 52.037 0.016 0.000 0.725 323 A CB -1.410 17.597 19.000 0.012 0.000 0.784 323 A HN 0.802 nan 8.150 nan 0.000 0.472 324 N N -1.126 117.590 118.700 0.027 0.000 2.412 324 N HA 0.179 4.919 4.740 0.000 0.000 0.184 324 N C -0.049 175.499 175.510 0.065 0.000 1.101 324 N CA -0.083 52.991 53.050 0.041 0.000 0.881 324 N CB -0.041 38.466 38.487 0.033 0.000 0.969 324 N HN 0.363 nan 8.380 nan 0.000 0.459 325 L N 1.928 123.186 121.223 0.057 0.000 2.298 325 L HA 0.400 4.740 4.340 0.000 0.000 0.284 325 L C -0.116 176.806 176.870 0.087 0.000 1.013 325 L CA -1.077 53.811 54.840 0.080 0.000 0.824 325 L CB 1.494 43.583 42.059 0.050 0.000 1.221 325 L HN 0.255 nan 8.230 nan 0.000 0.418 326 R N 2.903 123.476 120.500 0.122 0.000 2.486 326 R HA 0.582 4.923 4.340 0.000 0.000 0.286 326 R C -1.114 175.263 176.300 0.128 0.000 0.999 326 R CA -0.695 55.466 56.100 0.101 0.000 0.993 326 R CB 1.649 31.994 30.300 0.076 0.000 1.084 326 R HN 0.302 nan 8.270 nan 0.000 0.487 327 V N 3.723 123.695 119.914 0.097 0.000 2.439 327 V HA 0.028 4.148 4.120 0.000 0.000 0.271 327 V C 1.376 177.533 176.094 0.105 0.000 1.040 327 V CA 0.534 62.901 62.300 0.112 0.000 1.002 327 V CB 0.869 32.741 31.823 0.081 0.000 1.000 327 V HN 1.104 nan 8.190 nan 0.000 0.477 328 T N 1.193 115.851 114.554 0.173 0.000 3.023 328 T HA 0.191 4.541 4.350 0.000 0.000 0.249 328 T C 0.372 174.971 174.700 -0.169 0.000 1.050 328 T CA 0.289 62.429 62.100 0.067 0.000 1.088 328 T CB 0.117 69.110 68.868 0.208 0.000 0.946 328 T HN 0.674 nan 8.240 nan 0.000 0.480 329 H N -0.062 119.097 119.070 0.148 0.000 3.038 329 H HA 0.738 5.294 4.556 0.000 0.000 0.362 329 H C -1.306 174.089 175.328 0.113 0.000 1.167 329 H CA -0.939 55.201 56.048 0.154 0.000 1.197 329 H CB 1.629 31.554 29.762 0.271 0.000 1.840 329 H HN 0.121 nan 8.280 nan 0.000 0.540 330 K N 0.561 121.098 120.400 0.228 0.000 2.469 330 K HA 0.532 4.852 4.320 0.000 0.000 0.254 330 K C -0.508 176.192 176.600 0.167 0.000 0.939 330 K CA -1.029 55.357 56.287 0.164 0.000 0.812 330 K CB 2.837 35.412 32.500 0.124 0.000 1.301 330 K HN 0.492 nan 8.250 nan 0.000 0.433 331 S N 1.547 117.354 115.700 0.179 0.000 2.549 331 S HA 0.068 4.538 4.470 0.000 0.000 0.283 331 S C 0.711 175.418 174.600 0.179 0.000 1.320 331 S CA -0.445 57.893 58.200 0.230 0.000 1.058 331 S CB 0.308 63.748 63.200 0.399 0.000 0.882 331 S HN 0.513 nan 8.310 nan 0.000 0.498 332 L N 5.272 126.559 121.223 0.107 0.000 2.509 332 L HA 0.312 4.652 4.340 0.000 0.000 0.222 332 L C 1.316 178.297 176.870 0.184 0.000 1.123 332 L CA 0.949 55.842 54.840 0.089 0.000 0.856 332 L CB -0.938 41.130 42.059 0.015 0.000 0.985 332 L HN 0.713 nan 8.230 nan 0.000 0.456 333 F N 0.396 120.306 119.950 -0.067 0.000 2.179 333 F HA -0.014 4.513 4.527 0.000 0.000 0.292 333 F C 1.561 177.370 175.800 0.015 0.000 1.089 333 F CA 1.122 59.044 58.000 -0.131 0.000 1.295 333 F CB -0.237 38.483 39.000 -0.467 0.000 1.041 333 F HN 0.340 nan 8.300 nan 0.000 0.487 334 D N -3.215 117.366 120.400 0.302 0.000 2.562 334 D HA 0.259 4.899 4.640 0.000 0.000 0.246 334 D C 1.460 177.861 176.300 0.167 0.000 1.347 334 D CA 0.670 54.796 54.000 0.210 0.000 0.800 334 D CB -0.003 40.929 40.800 0.221 0.000 1.111 334 D HN 0.284 nan 8.370 nan 0.000 0.508 335 G N 0.749 109.651 108.800 0.170 0.000 2.267 335 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 335 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 335 G C 0.691 175.668 174.900 0.129 0.000 0.998 335 G CA 0.708 45.884 45.100 0.128 0.000 0.620 335 G HN 0.978 nan 8.290 nan 0.000 0.529 336 T N -0.484 114.167 114.554 0.161 0.000 2.906 336 T HA 0.424 4.774 4.350 0.000 0.000 0.320 336 T C 0.667 175.435 174.700 0.113 0.000 1.088 336 T CA 0.203 62.378 62.100 0.125 0.000 1.120 336 T CB 1.420 70.351 68.868 0.105 0.000 1.000 336 T HN 1.146 nan 8.240 nan 0.000 0.550 337 L N 2.546 123.814 121.223 0.075 0.000 2.455 337 L HA 0.241 4.582 4.340 0.000 0.000 0.272 337 L C 1.166 178.045 176.870 0.015 0.000 1.174 337 L CA 0.568 55.454 54.840 0.077 0.000 0.869 337 L CB 0.499 42.613 42.059 0.091 0.000 1.130 337 L HN 0.748 nan 8.230 nan 0.000 0.474 338 Q N 3.488 123.283 119.800 -0.009 0.000 2.211 338 Q HA 0.406 4.746 4.340 0.000 0.000 0.242 338 Q C 0.087 175.842 176.000 -0.409 0.000 0.825 338 Q CA 0.505 56.152 55.803 -0.260 0.000 0.951 338 Q CB 1.488 30.152 28.738 -0.122 0.000 1.130 338 Q HN 0.832 nan 8.270 nan 0.000 0.496 339 G N 1.316 110.119 108.800 0.006 0.000 2.702 339 G HA2 0.558 4.519 3.960 0.000 0.000 0.296 339 G HA3 0.558 4.519 3.960 0.000 0.000 0.296 339 G C -1.235 173.897 174.900 0.388 0.000 1.463 339 G CA -0.574 44.656 45.100 0.217 0.000 0.890 339 G HN 0.079 nan 8.290 nan 0.000 0.534 340 I N -1.185 119.626 120.570 0.402 0.000 2.913 340 I HA 0.685 4.856 4.170 0.000 0.000 0.302 340 I C -1.830 174.500 176.117 0.355 0.000 1.246 340 I CA -1.119 60.378 61.300 0.328 0.000 1.010 340 I CB 2.885 41.025 38.000 0.233 0.000 1.259 340 I HN 0.550 nan 8.210 nan 0.000 0.434 341 H N 3.880 123.091 119.070 0.234 0.000 2.589 341 H HA 0.500 5.056 4.556 0.000 0.000 0.351 341 H C -0.946 174.474 175.328 0.152 0.000 1.074 341 H CA -0.712 55.477 56.048 0.235 0.000 1.203 341 H CB 2.297 32.163 29.762 0.173 0.000 1.558 341 H HN 0.533 nan 8.280 nan 0.000 0.522 342 R N 2.099 122.836 120.500 0.394 0.000 2.442 342 R HA 0.039 4.379 4.340 0.000 0.000 0.291 342 R C 1.107 177.601 176.300 0.323 0.000 1.069 342 R CA 0.228 56.493 56.100 0.275 0.000 1.022 342 R CB 0.478 30.887 30.300 0.182 0.000 0.976 342 R HN 0.783 nan 8.270 nan 0.000 0.443 343 T N -1.198 113.456 114.554 0.165 0.000 2.867 343 T HA -0.147 4.203 4.350 0.000 0.000 0.268 343 T C 1.090 175.838 174.700 0.080 0.000 1.057 343 T CA 1.312 63.467 62.100 0.090 0.000 1.136 343 T CB 0.016 68.914 68.868 0.050 0.000 0.874 343 T HN 0.593 nan 8.240 nan 0.000 0.466 344 D N 1.203 121.658 120.400 0.092 0.000 2.201 344 D HA 0.016 4.656 4.640 0.000 0.000 0.209 344 D C 0.975 177.334 176.300 0.098 0.000 0.961 344 D CA 0.663 54.709 54.000 0.076 0.000 0.861 344 D CB 0.005 40.840 40.800 0.059 0.000 0.997 344 D HN 0.283 nan 8.370 nan 0.000 0.486 345 K N 0.379 120.856 120.400 0.128 0.000 2.245 345 K HA 0.374 4.694 4.320 0.000 0.000 0.234 345 K C -2.392 174.333 176.600 0.209 0.000 1.021 345 K CA -1.862 54.507 56.287 0.136 0.000 0.898 345 K CB 1.385 33.946 32.500 0.101 0.000 1.163 345 K HN -0.069 nan 8.250 nan 0.000 0.459 346 P HA 0.234 nan 4.420 nan 0.000 0.208 346 P C -1.389 176.004 177.300 0.154 0.000 1.837 346 P CA -0.140 63.070 63.100 0.183 0.000 0.953 346 P CB 0.065 31.822 31.700 0.095 0.000 1.870 347 A N 2.090 124.986 122.820 0.127 0.000 2.427 347 A HA 0.811 5.131 4.320 0.000 0.000 0.298 347 A C -0.989 176.568 177.584 -0.044 0.000 1.036 347 A CA -0.638 51.445 52.037 0.077 0.000 0.701 347 A CB 1.324 20.352 19.000 0.045 0.000 1.250 347 A HN 0.305 nan 8.150 nan 0.000 0.412 348 F N 0.425 120.227 119.950 -0.246 0.000 2.686 348 F HA 0.866 5.393 4.527 0.000 0.000 0.311 348 F C -0.360 175.503 175.800 0.105 0.000 1.128 348 F CA -0.351 57.535 58.000 -0.191 0.000 0.946 348 F CB 1.542 40.312 39.000 -0.382 0.000 1.336 348 F HN 0.855 nan 8.300 nan 0.000 0.457 349 S N 1.189 116.891 115.700 0.002 0.000 2.596 349 S HA 0.795 5.265 4.470 0.000 0.000 0.270 349 S C -1.999 172.696 174.600 0.160 0.000 1.155 349 S CA -0.713 57.468 58.200 -0.032 0.000 0.827 349 S CB 2.293 65.515 63.200 0.037 0.000 1.130 349 S HN 1.125 nan 8.310 nan 0.000 0.467 350 F N 1.192 120.993 119.950 -0.249 0.000 2.561 350 F HA 0.579 5.106 4.527 0.000 0.000 0.313 350 F C 0.910 176.365 175.800 -0.575 0.000 1.126 350 F CA -0.801 56.943 58.000 -0.426 0.000 0.918 350 F CB 2.478 41.357 39.000 -0.202 0.000 1.199 350 F HN 0.808 nan 8.300 nan 0.000 0.444 351 Q N 3.757 122.643 119.800 -1.524 0.000 2.083 351 Q HA 0.206 4.546 4.340 0.000 0.000 0.198 351 Q C 1.112 176.591 176.000 -0.868 0.000 0.969 351 Q CA 1.451 56.568 55.803 -1.144 0.000 0.838 351 Q CB -0.414 27.684 28.738 -1.066 0.000 0.900 351 Q HN 0.884 nan 8.270 nan 0.000 0.436 352 G N -0.783 107.235 108.800 -1.303 0.000 2.683 352 G HA2 0.062 4.022 3.960 0.000 0.000 0.260 352 G HA3 0.062 4.022 3.960 0.000 0.000 0.260 352 G C -1.054 173.989 174.900 0.238 0.000 1.238 352 G CA -0.379 44.478 45.100 -0.404 0.000 0.934 352 G HN 0.509 nan 8.290 nan 0.000 0.534 353 H N 0.495 119.666 119.070 0.168 0.000 2.595 353 H HA 0.242 4.798 4.556 0.000 0.000 0.313 353 H C -2.072 173.398 175.328 0.237 0.000 1.023 353 H CA -1.464 54.700 56.048 0.193 0.000 1.218 353 H CB 1.692 31.526 29.762 0.119 0.000 1.403 353 H HN 0.206 nan 8.280 nan 0.000 0.477 354 P HA -0.004 nan 4.420 nan 0.000 0.267 354 P C -0.330 177.040 177.300 0.117 0.000 1.200 354 P CA 0.480 63.733 63.100 0.255 0.000 0.772 354 P CB 1.041 33.007 31.700 0.443 0.000 0.855 355 E N 0.361 120.581 120.200 0.033 0.000 2.367 355 E HA 0.613 4.963 4.350 0.000 0.000 0.273 355 E C -1.209 175.351 176.600 -0.066 0.000 0.903 355 E CA -1.108 55.285 56.400 -0.010 0.000 0.764 355 E CB 2.060 31.781 29.700 0.035 0.000 1.252 355 E HN 0.364 nan 8.360 nan 0.000 0.446 356 A N 1.397 124.177 122.820 -0.066 0.000 2.320 356 A HA 0.237 4.557 4.320 0.000 0.000 0.287 356 A C 0.786 178.371 177.584 0.002 0.000 1.181 356 A CA 0.057 52.059 52.037 -0.057 0.000 0.831 356 A CB 1.041 20.011 19.000 -0.049 0.000 1.102 356 A HN 0.553 nan 8.150 nan 0.000 0.513 357 S N 2.594 118.294 115.700 -0.001 0.000 2.421 357 S HA 0.117 4.587 4.470 0.000 0.000 0.224 357 S C -0.330 174.291 174.600 0.035 0.000 1.035 357 S CA 0.540 58.754 58.200 0.022 0.000 0.953 357 S CB -1.014 62.195 63.200 0.014 0.000 0.810 357 S HN 0.762 nan 8.310 nan 0.000 0.497 364 A N 1.296 124.180 122.820 0.107 0.000 1.861 364 A HA -0.237 4.083 4.320 0.000 0.000 0.248 364 A C 0.261 177.935 177.584 0.151 0.000 2.075 364 A CA 3.554 55.655 52.037 0.107 0.000 0.818 364 A CB -2.464 16.563 19.000 0.044 0.000 0.844 364 A HN 0.529 nan 8.150 nan 0.000 0.498 365 P HA -0.202 nan 4.420 nan 0.000 0.214 365 P C 1.710 179.066 177.300 0.093 0.000 1.169 365 P CA 1.807 64.945 63.100 0.063 0.000 0.908 365 P CB -0.397 31.316 31.700 0.022 0.000 0.791 366 L N -2.476 118.822 121.223 0.126 0.000 1.990 366 L HA -0.207 4.133 4.340 0.000 0.000 0.213 366 L C 2.817 179.751 176.870 0.105 0.000 1.072 366 L CA 1.734 56.689 54.840 0.191 0.000 0.755 366 L CB -1.097 41.112 42.059 0.249 0.000 0.889 366 L HN -0.130 nan 8.230 nan 0.000 0.432 367 F N 0.327 120.305 119.950 0.048 0.000 2.102 367 F HA -0.241 4.286 4.527 0.000 0.000 0.298 367 F C 2.521 178.368 175.800 0.079 0.000 1.105 367 F CA 1.559 59.605 58.000 0.077 0.000 1.239 367 F CB -0.270 38.814 39.000 0.139 0.000 0.991 367 F HN 0.154 nan 8.300 nan 0.000 0.474 368 D N -1.377 119.170 120.400 0.245 0.000 2.178 368 D HA -0.223 4.417 4.640 0.000 0.000 0.201 368 D C 1.904 178.248 176.300 0.074 0.000 0.980 368 D CA 1.409 55.491 54.000 0.137 0.000 0.842 368 D CB -0.413 40.451 40.800 0.107 0.000 0.948 368 D HN 0.345 nan 8.370 nan 0.000 0.472 369 H N 0.215 119.244 119.070 -0.069 0.000 2.387 369 H HA -0.136 4.420 4.556 0.000 0.000 0.299 369 H C 1.781 177.024 175.328 -0.141 0.000 1.090 369 H CA 1.069 57.002 56.048 -0.191 0.000 1.332 369 H CB -0.439 29.051 29.762 -0.453 0.000 1.386 369 H HN 0.017 nan 8.280 nan 0.000 0.516 370 F N 1.148 120.922 119.950 -0.293 0.000 2.051 370 F HA -0.185 4.342 4.527 0.000 0.000 0.296 370 F C 2.195 177.822 175.800 -0.288 0.000 1.122 370 F CA 1.328 59.152 58.000 -0.293 0.000 1.201 370 F CB -0.848 37.925 39.000 -0.379 0.000 0.978 370 F HN 0.151 nan 8.300 nan 0.000 0.472 371 I N 1.210 121.612 120.570 -0.279 0.000 2.248 371 I HA -0.303 3.867 4.170 0.000 0.000 0.248 371 I C 2.459 178.332 176.117 -0.407 0.000 1.107 371 I CA 2.040 63.054 61.300 -0.476 0.000 1.373 371 I CB -1.731 36.097 38.000 -0.286 0.000 1.055 371 I HN 0.433 nan 8.210 nan 0.000 0.418 372 E N 1.535 121.587 120.200 -0.248 0.000 2.150 372 E HA -0.197 4.153 4.350 0.000 0.000 0.193 372 E C 2.275 178.736 176.600 -0.233 0.000 0.985 372 E CA 0.983 57.268 56.400 -0.191 0.000 0.814 372 E CB -0.335 29.314 29.700 -0.085 0.000 0.752 372 E HN 0.488 nan 8.360 nan 0.000 0.466 373 L N 0.269 121.293 121.223 -0.332 0.000 2.109 373 L HA -0.098 4.242 4.340 0.000 0.000 0.207 373 L C 2.468 179.223 176.870 -0.192 0.000 1.086 373 L CA 0.616 55.304 54.840 -0.253 0.000 0.760 373 L CB -0.212 41.688 42.059 -0.265 0.000 0.910 373 L HN 0.175 nan 8.230 nan 0.000 0.437 374 I N -0.259 120.093 120.570 -0.364 0.000 2.315 374 I HA -0.243 3.927 4.170 0.000 0.000 0.248 374 I C 2.431 178.453 176.117 -0.158 0.000 1.117 374 I CA 1.250 62.355 61.300 -0.325 0.000 1.404 374 I CB -0.212 37.390 38.000 -0.664 0.000 1.071 374 I HN 0.185 nan 8.210 nan 0.000 0.419 375 E N 0.337 120.392 120.200 -0.240 0.000 2.038 375 E HA -0.317 4.033 4.350 0.000 0.000 0.195 375 E C 2.180 178.778 176.600 -0.003 0.000 1.000 375 E CA 1.502 57.858 56.400 -0.073 0.000 0.803 375 E CB -0.282 29.388 29.700 -0.050 0.000 0.750 375 E HN 0.542 nan 8.360 nan 0.000 0.448 376 Q N 0.380 120.171 119.800 -0.014 0.000 2.234 376 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 376 Q C 1.908 177.945 176.000 0.061 0.000 0.980 376 Q CA 1.487 57.300 55.803 0.017 0.000 0.869 376 Q CB -0.300 28.445 28.738 0.011 0.000 0.912 376 Q HN 0.501 nan 8.270 nan 0.000 0.436 377 Y N 0.611 120.879 120.300 -0.053 0.000 2.286 377 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 377 Y C 2.102 177.998 175.900 -0.006 0.000 1.124 377 Y CA 1.277 59.360 58.100 -0.027 0.000 1.178 377 Y CB 0.179 38.614 38.460 -0.041 0.000 1.010 377 Y HN 0.009 nan 8.280 nan 0.000 0.536 378 R N 0.069 120.536 120.500 -0.055 0.000 2.119 378 R HA -0.044 4.296 4.340 0.000 0.000 0.222 378 R C 2.132 178.385 176.300 -0.079 0.000 1.088 378 R CA 0.990 57.030 56.100 -0.101 0.000 0.984 378 R CB -0.077 30.256 30.300 0.055 0.000 0.884 378 R HN 0.142 nan 8.270 nan 0.000 0.447 379 K N -0.158 120.221 120.400 -0.036 0.000 2.280 379 K HA -0.026 4.294 4.320 0.000 0.000 0.202 379 K C 0.375 176.945 176.600 -0.049 0.000 1.047 379 K CA 0.867 57.140 56.287 -0.024 0.000 0.942 379 K CB 0.184 32.681 32.500 -0.004 0.000 0.739 379 K HN 0.042 nan 8.250 nan 0.000 0.457 380 T N 0.000 114.500 114.554 -0.090 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.036 62.100 -0.106 0.000 1.349 380 T CB 0.000 68.805 68.868 -0.106 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658