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 1rt9_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANHEEVLA AGKQAAQKLE QFVSILMASI PL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.691 175.510 -1.365 0.000 1.280 3 N CA 0.000 52.131 53.050 -1.532 0.000 0.885 3 N CB 0.000 38.106 38.487 -0.636 0.000 1.341 4 G N 1.190 108.641 108.800 -2.249 0.000 2.813 4 G HA2 0.036 3.985 3.960 -0.017 0.000 0.209 4 G HA3 0.036 3.985 3.960 -0.017 0.000 0.209 4 G C -0.395 174.014 174.900 -0.818 0.000 1.150 4 G CA 0.710 45.080 45.100 -1.217 0.000 0.785 4 G HN 0.455 nan 8.290 nan 0.000 0.535 5 Y N 1.564 121.532 120.300 -0.553 0.000 2.326 5 Y HA 0.442 4.990 4.550 -0.003 0.000 0.337 5 Y C 1.041 176.801 175.900 -0.233 0.000 1.023 5 Y CA -1.318 56.548 58.100 -0.391 0.000 1.143 5 Y CB 1.112 39.258 38.460 -0.524 0.000 1.183 5 Y HN -0.005 nan 8.280 nan 0.000 0.485 6 T N -1.171 113.387 114.554 0.007 0.000 2.881 6 T HA 0.096 4.436 4.350 -0.017 0.000 0.278 6 T C 0.868 175.716 174.700 0.247 0.000 0.982 6 T CA -0.466 61.702 62.100 0.112 0.000 0.989 6 T CB 0.617 69.529 68.868 0.073 0.000 1.058 6 T HN 0.641 nan 8.240 nan 0.000 0.529 7 Y N 1.064 121.519 120.300 0.259 0.000 2.207 7 Y HA -0.138 4.401 4.550 -0.019 0.000 0.287 7 Y C 2.463 178.531 175.900 0.280 0.000 1.156 7 Y CA 2.048 60.375 58.100 0.378 0.000 1.182 7 Y CB -0.382 38.164 38.460 0.144 0.000 0.979 7 Y HN 0.737 nan 8.280 nan 0.000 0.521 8 E N 0.090 120.384 120.200 0.157 0.000 2.118 8 E HA -0.231 4.108 4.350 -0.017 0.000 0.195 8 E C 1.767 178.368 176.600 0.001 0.000 0.992 8 E CA 1.532 57.961 56.400 0.049 0.000 0.804 8 E CB -0.347 29.398 29.700 0.076 0.000 0.741 8 E HN 0.634 nan 8.360 nan 0.000 0.458 9 D N 0.128 120.521 120.400 -0.011 0.000 2.117 9 D HA -0.157 4.472 4.640 -0.017 0.000 0.197 9 D C 1.998 178.292 176.300 -0.010 0.000 0.987 9 D CA 1.042 55.019 54.000 -0.037 0.000 0.829 9 D CB -0.451 40.315 40.800 -0.057 0.000 0.961 9 D HN 0.283 nan 8.370 nan 0.000 0.460 10 Y N 1.089 121.423 120.300 0.057 0.000 2.145 10 Y HA -0.155 4.386 4.550 -0.015 0.000 0.286 10 Y C 2.511 178.343 175.900 -0.113 0.000 1.145 10 Y CA 0.989 59.063 58.100 -0.043 0.000 1.148 10 Y CB -0.435 38.009 38.460 -0.028 0.000 0.981 10 Y HN -0.154 nan 8.280 nan 0.000 0.507 11 K N 0.471 120.840 120.400 -0.052 0.000 2.002 11 K HA -0.146 4.164 4.320 -0.017 0.000 0.209 11 K C 1.755 178.367 176.600 0.021 0.000 1.048 11 K CA 1.573 57.807 56.287 -0.088 0.000 0.930 11 K CB -0.316 32.084 32.500 -0.166 0.000 0.714 11 K HN 0.167 nan 8.250 nan 0.000 0.438 12 N N -0.379 118.345 118.700 0.039 0.000 2.149 12 N HA -0.131 4.599 4.740 -0.017 0.000 0.188 12 N C 1.584 177.169 175.510 0.125 0.000 1.019 12 N CA 1.632 54.730 53.050 0.079 0.000 0.857 12 N CB -0.456 38.065 38.487 0.057 0.000 0.997 12 N HN 0.238 nan 8.380 nan 0.000 0.426 13 T N 0.791 115.421 114.554 0.127 0.000 2.812 13 T HA 0.046 4.386 4.350 -0.017 0.000 0.264 13 T C 1.974 176.791 174.700 0.195 0.000 1.042 13 T CA 1.125 63.328 62.100 0.172 0.000 1.140 13 T CB -0.206 68.820 68.868 0.263 0.000 0.870 13 T HN 0.318 nan 8.240 nan 0.000 0.445 14 A N 1.685 124.585 122.820 0.133 0.000 1.858 14 A HA -0.136 4.173 4.320 -0.017 0.000 0.216 14 A C 2.161 179.826 177.584 0.134 0.000 1.190 14 A CA 1.717 53.828 52.037 0.124 0.000 0.617 14 A CB -0.651 18.390 19.000 0.068 0.000 0.827 14 A HN 0.536 nan 8.150 nan 0.000 0.443 15 E N -1.765 118.508 120.200 0.120 0.000 2.118 15 E HA -0.250 4.090 4.350 -0.017 0.000 0.195 15 E C 1.718 178.412 176.600 0.157 0.000 0.992 15 E CA 1.312 57.780 56.400 0.113 0.000 0.804 15 E CB -0.230 29.529 29.700 0.098 0.000 0.741 15 E HN 0.837 nan 8.360 nan 0.000 0.458 16 W N 1.172 122.473 121.300 0.002 0.000 2.355 16 W HA -0.163 4.489 4.660 -0.013 0.000 0.309 16 W C 1.729 178.206 176.519 -0.070 0.000 1.206 16 W CA 1.293 58.612 57.345 -0.043 0.000 1.284 16 W CB -0.263 29.101 29.460 -0.160 0.000 1.145 16 W HN -0.031 nan 8.180 nan 0.000 0.502 17 L N 0.125 121.451 121.223 0.172 0.000 2.017 17 L HA -0.273 4.057 4.340 -0.017 0.000 0.208 17 L C 2.555 179.343 176.870 -0.136 0.000 1.073 17 L CA 1.395 56.186 54.840 -0.083 0.000 0.745 17 L CB -1.057 41.062 42.059 0.101 0.000 0.894 17 L HN 0.062 nan 8.230 nan 0.000 0.432 18 L N -0.446 120.767 121.223 -0.018 0.000 2.079 18 L HA -0.199 4.131 4.340 -0.017 0.000 0.210 18 L C 2.491 179.326 176.870 -0.059 0.000 1.081 18 L CA 1.615 56.441 54.840 -0.023 0.000 0.752 18 L CB -0.533 41.538 42.059 0.020 0.000 0.896 18 L HN 0.406 nan 8.230 nan 0.000 0.433 19 S N -2.833 112.835 115.700 -0.054 0.000 2.605 19 S HA -0.019 4.441 4.470 -0.017 0.000 0.217 19 S C 0.979 175.422 174.600 -0.261 0.000 0.958 19 S CA -0.052 58.083 58.200 -0.108 0.000 0.919 19 S CB -0.252 62.904 63.200 -0.073 0.000 0.780 19 S HN 0.458 nan 8.310 nan 0.000 0.507 20 H N 0.254 119.103 119.070 -0.369 0.000 3.058 20 H HA 0.456 5.002 4.556 -0.016 0.000 0.266 20 H C -0.031 175.242 175.328 -0.091 0.000 1.135 20 H CA 0.147 55.991 56.048 -0.340 0.000 1.174 20 H CB 1.200 30.512 29.762 -0.750 0.000 1.581 20 H HN 0.395 nan 8.280 nan 0.000 0.553 21 T N -0.700 113.818 114.554 -0.059 0.000 2.982 21 T HA 0.180 4.520 4.350 -0.017 0.000 0.321 21 T C 0.225 174.874 174.700 -0.084 0.000 1.229 21 T CA -0.664 61.402 62.100 -0.057 0.000 1.044 21 T CB 1.133 69.901 68.868 -0.166 0.000 1.184 21 T HN -0.104 nan 8.240 nan 0.000 0.477 22 K N 1.310 121.658 120.400 -0.086 0.000 2.305 22 K HA 0.090 4.400 4.320 -0.017 0.000 0.199 22 K C 0.700 177.245 176.600 -0.093 0.000 1.047 22 K CA 0.314 56.538 56.287 -0.105 0.000 0.976 22 K CB -0.101 32.317 32.500 -0.136 0.000 0.765 22 K HN 0.630 nan 8.250 nan 0.000 0.474 23 H N 1.636 120.674 119.070 -0.053 0.000 2.972 23 H HA 0.026 4.571 4.556 -0.017 0.000 0.343 23 H C 0.228 175.558 175.328 0.004 0.000 1.054 23 H CA 0.774 56.806 56.048 -0.025 0.000 1.412 23 H CB 0.593 30.350 29.762 -0.009 0.000 1.385 23 H HN -0.210 nan 8.280 nan 0.000 0.600 24 R N 3.775 124.363 120.500 0.147 0.000 2.576 24 R HA 0.227 4.557 4.340 -0.017 0.000 0.283 24 R C -2.538 173.814 176.300 0.088 0.000 1.493 24 R CA -1.759 54.412 56.100 0.118 0.000 1.170 24 R CB 1.434 31.778 30.300 0.072 0.000 1.189 24 R HN 0.536 nan 8.270 nan 0.000 0.542 25 P HA 0.098 nan 4.420 nan 0.000 0.272 25 P C -0.130 177.161 177.300 -0.014 0.000 1.223 25 P CA -0.128 62.971 63.100 -0.001 0.000 0.784 25 P CB 1.639 33.307 31.700 -0.055 0.000 0.923 26 Q N 1.084 120.857 119.800 -0.046 0.000 2.477 26 Q HA 0.138 4.467 4.340 -0.017 0.000 0.252 26 Q C -0.399 175.572 176.000 -0.048 0.000 0.869 26 Q CA 0.419 56.209 55.803 -0.021 0.000 0.969 26 Q CB 0.777 29.516 28.738 0.001 0.000 1.144 26 Q HN 0.289 nan 8.270 nan 0.000 0.577 27 V N 2.004 121.865 119.914 -0.088 0.000 2.417 27 V HA 0.664 4.773 4.120 -0.017 0.000 0.291 27 V C -0.457 175.505 176.094 -0.221 0.000 1.024 27 V CA -0.630 61.606 62.300 -0.108 0.000 0.861 27 V CB 1.201 32.985 31.823 -0.066 0.000 0.985 27 V HN 0.305 nan 8.190 nan 0.000 0.436 28 A N 6.438 129.093 122.820 -0.275 0.000 2.292 28 A HA 0.881 5.191 4.320 -0.017 0.000 0.319 28 A C -0.599 176.797 177.584 -0.313 0.000 1.206 28 A CA -0.464 51.265 52.037 -0.513 0.000 0.835 28 A CB 0.476 18.986 19.000 -0.816 0.000 1.164 28 A HN 0.788 nan 8.150 nan 0.000 0.505 29 I N 3.155 123.542 120.570 -0.305 0.000 2.418 29 I HA 0.326 4.486 4.170 -0.017 0.000 0.287 29 I C -0.808 175.227 176.117 -0.137 0.000 1.008 29 I CA -0.257 60.943 61.300 -0.167 0.000 1.104 29 I CB 1.787 39.720 38.000 -0.112 0.000 1.264 29 I HN 0.504 nan 8.210 nan 0.000 0.438 30 I N 5.594 126.101 120.570 -0.105 0.000 2.307 30 I HA 0.259 4.419 4.170 -0.017 0.000 0.289 30 I C -0.287 175.765 176.117 -0.109 0.000 1.021 30 I CA -0.412 60.842 61.300 -0.077 0.000 1.224 30 I CB 0.991 38.952 38.000 -0.066 0.000 1.376 30 I HN 0.556 nan 8.210 nan 0.000 0.470 31 C N 5.648 124.903 119.300 -0.075 0.000 2.499 31 C HA 0.495 4.945 4.460 -0.017 0.000 0.386 31 C C 1.397 176.352 174.990 -0.058 0.000 1.293 31 C CA -0.584 58.392 59.018 -0.070 0.000 1.884 31 C CB -0.178 27.544 27.740 -0.030 0.000 2.509 31 C HN 0.938 nan 8.230 nan 0.000 0.566 32 G N 1.779 110.535 108.800 -0.073 0.000 2.489 32 G HA2 0.352 4.302 3.960 -0.017 0.000 0.271 32 G HA3 0.352 4.302 3.960 -0.017 0.000 0.271 32 G C 0.065 174.991 174.900 0.043 0.000 1.427 32 G CA -0.228 44.861 45.100 -0.019 0.000 1.057 32 G HN 0.792 nan 8.290 nan 0.000 0.532 33 S N -0.784 114.973 115.700 0.094 0.000 2.498 33 S HA 0.410 4.870 4.470 -0.017 0.000 0.281 33 S C 1.324 175.969 174.600 0.075 0.000 1.265 33 S CA 0.879 59.148 58.200 0.115 0.000 1.071 33 S CB -0.226 63.073 63.200 0.165 0.000 0.894 33 S HN 2.174 nan 8.310 nan 0.000 0.491 34 G N 3.889 112.726 108.800 0.062 0.000 2.198 34 G HA2 -0.187 3.763 3.960 -0.017 0.000 0.260 34 G HA3 -0.187 3.763 3.960 -0.017 0.000 0.260 34 G C 0.254 175.182 174.900 0.047 0.000 1.025 34 G CA 0.591 45.716 45.100 0.043 0.000 0.769 34 G HN 0.875 nan 8.290 nan 0.000 0.507 35 L N -0.986 120.263 121.223 0.043 0.000 3.298 35 L HA 0.359 4.688 4.340 -0.017 0.000 0.296 35 L C 2.161 179.051 176.870 0.034 0.000 1.237 35 L CA 0.245 55.114 54.840 0.047 0.000 1.038 35 L CB 0.292 42.373 42.059 0.036 0.000 1.423 35 L HN 0.179 nan 8.230 nan 0.000 0.605 36 G N 0.395 109.211 108.800 0.027 0.000 2.776 36 G HA2 -0.059 3.891 3.960 -0.017 0.000 0.209 36 G HA3 -0.059 3.891 3.960 -0.017 0.000 0.209 36 G C 1.421 176.332 174.900 0.018 0.000 1.145 36 G CA 0.684 45.793 45.100 0.015 0.000 0.791 36 G HN 0.441 nan 8.290 nan 0.000 0.530 37 G N 1.140 109.958 108.800 0.030 0.000 2.450 37 G HA2 -0.199 3.751 3.960 -0.017 0.000 0.220 37 G HA3 -0.199 3.751 3.960 -0.017 0.000 0.220 37 G C 1.666 176.586 174.900 0.033 0.000 1.130 37 G CA 0.469 45.588 45.100 0.032 0.000 0.760 37 G HN 0.449 nan 8.290 nan 0.000 0.557 38 L N 0.471 121.717 121.223 0.039 0.000 2.270 38 L HA -0.173 4.156 4.340 -0.017 0.000 0.217 38 L C 3.040 179.922 176.870 0.020 0.000 1.107 38 L CA 1.503 56.366 54.840 0.038 0.000 0.772 38 L CB -0.461 41.621 42.059 0.039 0.000 0.902 38 L HN 0.326 nan 8.230 nan 0.000 0.439 39 T N -1.164 113.395 114.554 0.009 0.000 2.881 39 T HA -0.179 4.160 4.350 -0.017 0.000 0.270 39 T C 1.444 176.149 174.700 0.009 0.000 1.068 39 T CA 1.471 63.571 62.100 -0.001 0.000 1.131 39 T CB -0.159 68.704 68.868 -0.008 0.000 0.871 39 T HN 0.380 nan 8.240 nan 0.000 0.479 40 D N 0.861 121.271 120.400 0.017 0.000 2.219 40 D HA -0.016 4.614 4.640 -0.017 0.000 0.205 40 D C 1.950 178.266 176.300 0.028 0.000 0.970 40 D CA 0.840 54.853 54.000 0.021 0.000 0.851 40 D CB -0.033 40.781 40.800 0.022 0.000 0.943 40 D HN 0.500 nan 8.370 nan 0.000 0.488 41 K N 0.190 120.610 120.400 0.033 0.000 2.459 41 K HA 0.112 4.421 4.320 -0.017 0.000 0.193 41 K C 0.851 177.481 176.600 0.049 0.000 1.030 41 K CA -0.028 56.284 56.287 0.041 0.000 1.026 41 K CB 0.532 33.060 32.500 0.046 0.000 0.809 41 K HN 0.107 nan 8.250 nan 0.000 0.504 42 L N 1.686 122.934 121.223 0.042 0.000 2.436 42 L HA 0.093 4.423 4.340 -0.017 0.000 0.265 42 L C 0.688 177.606 176.870 0.080 0.000 1.168 42 L CA -0.222 54.652 54.840 0.057 0.000 0.815 42 L CB 0.906 42.975 42.059 0.018 0.000 1.109 42 L HN 0.111 nan 8.230 nan 0.000 0.462 43 T N -1.374 113.262 114.554 0.136 0.000 2.908 43 T HA 0.313 4.653 4.350 -0.017 0.000 0.290 43 T C -0.065 174.772 174.700 0.229 0.000 1.034 43 T CA -0.690 61.497 62.100 0.145 0.000 1.010 43 T CB 1.934 70.876 68.868 0.123 0.000 1.068 43 T HN 0.581 nan 8.240 nan 0.000 0.481 44 Q N -0.804 119.113 119.800 0.195 0.000 2.503 44 Q HA -0.177 4.153 4.340 -0.017 0.000 0.267 44 Q C 0.328 176.488 176.000 0.265 0.000 1.030 44 Q CA 0.770 56.737 55.803 0.272 0.000 1.041 44 Q CB -1.908 27.100 28.738 0.451 0.000 1.406 44 Q HN 1.241 nan 8.270 nan 0.000 0.524 45 A N 1.094 123.990 122.820 0.126 0.000 2.520 45 A HA 0.228 4.538 4.320 -0.017 0.000 0.245 45 A C 0.325 177.923 177.584 0.023 0.000 1.072 45 A CA 0.582 52.640 52.037 0.035 0.000 0.761 45 A CB 0.331 19.345 19.000 0.024 0.000 1.004 45 A HN 0.315 nan 8.150 nan 0.000 0.499 46 Q N 2.328 122.110 119.800 -0.029 0.000 2.310 46 Q HA 0.588 4.918 4.340 -0.017 0.000 0.270 46 Q C -1.378 174.582 176.000 -0.066 0.000 1.025 46 Q CA -0.397 55.367 55.803 -0.065 0.000 0.772 46 Q CB 1.156 29.866 28.738 -0.048 0.000 1.253 46 Q HN 0.759 nan 8.270 nan 0.000 0.450 47 I N 3.279 123.763 120.570 -0.143 0.000 2.437 47 I HA 0.424 4.584 4.170 -0.017 0.000 0.298 47 I C -0.861 175.133 176.117 -0.205 0.000 0.984 47 I CA -0.637 60.617 61.300 -0.077 0.000 1.214 47 I CB 0.953 38.924 38.000 -0.047 0.000 1.365 47 I HN 0.524 nan 8.210 nan 0.000 0.469 48 F N 2.932 122.954 119.950 0.120 0.000 2.539 48 F HA 0.324 4.841 4.527 -0.016 0.000 0.318 48 F C -0.010 175.817 175.800 0.045 0.000 1.135 48 F CA -0.894 57.186 58.000 0.133 0.000 0.915 48 F CB 1.439 40.579 39.000 0.233 0.000 1.176 48 F HN 0.353 nan 8.300 nan 0.000 0.440 49 D N 2.713 123.248 120.400 0.224 0.000 2.345 49 D HA 0.018 4.648 4.640 -0.017 0.000 0.247 49 D C 0.882 177.254 176.300 0.120 0.000 1.108 49 D CA 0.061 54.106 54.000 0.075 0.000 0.894 49 D CB 0.983 41.828 40.800 0.074 0.000 1.203 49 D HN 0.432 nan 8.370 nan 0.000 0.430 50 Y N 1.271 121.589 120.300 0.030 0.000 2.193 50 Y HA -0.257 4.283 4.550 -0.016 0.000 0.285 50 Y C 2.666 178.564 175.900 -0.002 0.000 1.166 50 Y CA 1.086 59.157 58.100 -0.048 0.000 1.181 50 Y CB -1.181 37.443 38.460 0.273 0.000 0.976 50 Y HN 0.380 nan 8.280 nan 0.000 0.520 51 S N 0.283 116.113 115.700 0.218 0.000 2.440 51 S HA -0.228 4.232 4.470 -0.017 0.000 0.238 51 S C 1.471 176.095 174.600 0.039 0.000 1.010 51 S CA 1.413 59.689 58.200 0.127 0.000 0.972 51 S CB -0.643 62.623 63.200 0.110 0.000 0.774 51 S HN 0.788 nan 8.310 nan 0.000 0.501 52 E N 0.708 120.926 120.200 0.029 0.000 2.474 52 E HA 0.213 4.553 4.350 -0.017 0.000 0.194 52 E C 0.172 176.561 176.600 -0.352 0.000 1.041 52 E CA -0.205 56.175 56.400 -0.032 0.000 0.874 52 E CB -0.223 29.577 29.700 0.167 0.000 0.914 52 E HN 0.562 nan 8.360 nan 0.000 0.498 53 I N 3.220 123.575 120.570 -0.360 0.000 2.352 53 I HA 0.227 4.387 4.170 -0.017 0.000 0.290 53 I C -2.215 173.648 176.117 -0.423 0.000 1.036 53 I CA -2.599 58.319 61.300 -0.637 0.000 1.336 53 I CB 0.654 38.322 38.000 -0.553 0.000 1.407 53 I HN -0.201 nan 8.210 nan 0.000 0.497 54 P HA 0.019 nan 4.420 nan 0.000 0.265 54 P C -0.092 177.163 177.300 -0.075 0.000 1.187 54 P CA 0.390 63.286 63.100 -0.339 0.000 0.766 54 P CB 0.205 31.651 31.700 -0.423 0.000 0.820 55 N N -1.760 116.893 118.700 -0.078 0.000 2.857 55 N HA -0.248 4.482 4.740 -0.017 0.000 0.242 55 N C -0.354 174.980 175.510 -0.294 0.000 0.983 55 N CA 0.167 53.129 53.050 -0.147 0.000 0.934 55 N CB -1.651 36.713 38.487 -0.205 0.000 1.115 55 N HN 0.301 nan 8.380 nan 0.000 0.593 56 F N 1.566 121.392 119.950 -0.206 0.000 2.443 56 F HA 0.273 4.791 4.527 -0.016 0.000 0.353 56 F C -1.615 174.048 175.800 -0.229 0.000 1.101 56 F CA -1.915 55.996 58.000 -0.148 0.000 1.226 56 F CB 0.505 39.516 39.000 0.017 0.000 1.140 56 F HN -0.210 nan 8.300 nan 0.000 0.557 57 P HA -0.016 nan 4.420 nan 0.000 0.262 57 P C -0.556 176.642 177.300 -0.171 0.000 1.199 57 P CA 0.029 62.803 63.100 -0.544 0.000 0.763 57 P CB 0.324 31.108 31.700 -1.527 0.000 0.790 58 R N 3.295 123.801 120.500 0.011 0.000 2.267 58 R HA 0.191 4.521 4.340 -0.017 0.000 0.319 58 R C 0.272 176.719 176.300 0.245 0.000 1.067 58 R CA 0.017 56.210 56.100 0.154 0.000 0.936 58 R CB 0.215 30.568 30.300 0.089 0.000 1.006 58 R HN 0.395 nan 8.270 nan 0.000 0.452 59 S N 1.980 117.906 115.700 0.377 0.000 2.558 59 S HA -0.042 4.418 4.470 -0.017 0.000 0.287 59 S C 1.482 176.240 174.600 0.264 0.000 1.321 59 S CA 0.363 58.827 58.200 0.439 0.000 1.048 59 S CB 0.611 64.073 63.200 0.437 0.000 0.844 59 S HN 0.701 nan 8.310 nan 0.000 0.512 60 T N 1.589 116.286 114.554 0.239 0.000 3.053 60 T HA 0.118 4.458 4.350 -0.017 0.000 0.223 60 T C 0.877 175.653 174.700 0.127 0.000 1.015 60 T CA 1.101 63.266 62.100 0.107 0.000 1.655 60 T CB -0.659 68.226 68.868 0.027 0.000 1.279 60 T HN 1.246 nan 8.240 nan 0.000 0.431 61 V N -1.080 118.934 119.914 0.165 0.000 3.829 61 V HA 0.386 4.495 4.120 -0.017 0.000 0.578 61 V C -2.435 173.811 176.094 0.254 0.000 1.802 61 V CA -1.308 61.134 62.300 0.237 0.000 2.505 61 V CB -0.334 31.584 31.823 0.159 0.000 1.157 61 V HN 0.281 nan 8.190 nan 0.000 0.649 62 P HA 0.234 nan 4.420 nan 0.000 0.206 62 P C 1.490 178.844 177.300 0.090 0.000 1.212 62 P CA 2.054 65.253 63.100 0.166 0.000 0.919 62 P CB 0.110 31.935 31.700 0.207 0.000 0.755 63 G N -3.294 105.552 108.800 0.077 0.000 3.528 63 G HA2 0.086 4.035 3.960 -0.017 0.000 0.266 63 G HA3 0.086 4.035 3.960 -0.017 0.000 0.266 63 G C -0.363 174.464 174.900 -0.121 0.000 1.004 63 G CA 0.085 45.129 45.100 -0.093 0.000 0.853 63 G HN 0.482 nan 8.290 nan 0.000 0.501 64 H N -1.310 117.813 119.070 0.088 0.000 3.010 64 H HA -0.245 4.301 4.556 -0.017 0.000 0.272 64 H C 0.902 176.263 175.328 0.055 0.000 1.151 64 H CA 0.047 56.143 56.048 0.079 0.000 1.159 64 H CB -1.503 28.295 29.762 0.060 0.000 1.295 64 H HN 0.588 nan 8.280 nan 0.000 0.344 65 A N 1.481 124.378 122.820 0.129 0.000 2.285 65 A HA 0.651 4.961 4.320 -0.017 0.000 0.310 65 A C 0.645 178.207 177.584 -0.037 0.000 1.266 65 A CA 0.144 52.201 52.037 0.033 0.000 0.832 65 A CB 1.287 20.292 19.000 0.008 0.000 1.163 65 A HN 0.547 nan 8.150 nan 0.000 0.499 66 G N 2.901 111.600 108.800 -0.168 0.000 2.845 66 G HA2 0.578 4.528 3.960 -0.017 0.000 0.282 66 G HA3 0.578 4.528 3.960 -0.017 0.000 0.282 66 G C -0.606 173.565 174.900 -1.215 0.000 1.546 66 G CA -0.686 44.067 45.100 -0.579 0.000 1.089 66 G HN 1.043 nan 8.290 nan 0.000 0.558 67 R N 1.115 120.881 120.500 -1.223 0.000 2.740 67 R HA 0.748 5.077 4.340 -0.017 0.000 0.273 67 R C -2.003 174.140 176.300 -0.261 0.000 0.998 67 R CA -1.105 54.573 56.100 -0.703 0.000 0.900 67 R CB 1.842 31.996 30.300 -0.243 0.000 1.223 67 R HN 0.256 nan 8.270 nan 0.000 0.466 68 L N 2.289 123.573 121.223 0.102 0.000 2.280 68 L HA 0.408 4.738 4.340 -0.017 0.000 0.287 68 L C -1.149 175.857 176.870 0.227 0.000 1.023 68 L CA -0.599 54.397 54.840 0.260 0.000 0.819 68 L CB 1.929 44.209 42.059 0.369 0.000 1.212 68 L HN 0.557 nan 8.230 nan 0.000 0.420 69 V N 5.834 125.782 119.914 0.056 0.000 2.334 69 V HA 0.412 4.522 4.120 -0.017 0.000 0.281 69 V C -0.188 175.870 176.094 -0.060 0.000 1.016 69 V CA -0.565 61.766 62.300 0.052 0.000 0.832 69 V CB 0.818 32.635 31.823 -0.011 0.000 0.999 69 V HN 0.411 nan 8.190 nan 0.000 0.439 70 F N 2.772 122.656 119.950 -0.109 0.000 2.399 70 F HA 0.905 5.421 4.527 -0.018 0.000 0.328 70 F C 0.982 176.465 175.800 -0.529 0.000 1.084 70 F CA 0.367 58.191 58.000 -0.293 0.000 1.053 70 F CB 1.917 40.739 39.000 -0.295 0.000 1.209 70 F HN 0.728 nan 8.300 nan 0.000 0.502 71 G N 0.831 109.378 108.800 -0.422 0.000 2.323 71 G HA2 0.356 4.305 3.960 -0.017 0.000 0.291 71 G HA3 0.356 4.305 3.960 -0.017 0.000 0.291 71 G C -2.230 172.501 174.900 -0.283 0.000 1.278 71 G CA -1.000 43.900 45.100 -0.333 0.000 0.860 71 G HN 0.281 nan 8.290 nan 0.000 0.504 72 F N -0.225 119.759 119.950 0.057 0.000 2.495 72 F HA 0.747 5.264 4.527 -0.016 0.000 0.327 72 F C -0.097 175.720 175.800 0.029 0.000 1.103 72 F CA -0.744 57.292 58.000 0.060 0.000 0.949 72 F CB 2.257 41.307 39.000 0.083 0.000 1.142 72 F HN 0.368 nan 8.300 nan 0.000 0.457 73 L N 4.488 125.822 121.223 0.184 0.000 2.377 73 L HA 0.453 4.783 4.340 -0.017 0.000 0.270 73 L C -0.034 176.902 176.870 0.109 0.000 0.991 73 L CA -0.498 54.408 54.840 0.110 0.000 0.851 73 L CB 0.778 42.865 42.059 0.047 0.000 1.218 73 L HN 0.666 nan 8.230 nan 0.000 0.420 74 N N 4.400 123.159 118.700 0.098 0.000 2.699 74 N HA -0.190 4.539 4.740 -0.017 0.000 0.256 74 N C 0.897 176.453 175.510 0.078 0.000 0.993 74 N CA 1.690 54.782 53.050 0.071 0.000 0.759 74 N CB -0.871 37.646 38.487 0.050 0.000 0.906 74 N HN 1.344 nan 8.380 nan 0.000 0.541 75 G N -1.081 107.786 108.800 0.113 0.000 2.157 75 G HA2 -0.272 3.677 3.960 -0.017 0.000 0.239 75 G HA3 -0.272 3.677 3.960 -0.017 0.000 0.239 75 G C -0.207 174.800 174.900 0.179 0.000 0.982 75 G CA 0.343 45.512 45.100 0.114 0.000 0.650 75 G HN 0.538 nan 8.290 nan 0.000 0.527 76 R N 0.007 120.636 120.500 0.216 0.000 2.621 76 R HA 0.714 5.043 4.340 -0.017 0.000 0.292 76 R C 0.103 176.477 176.300 0.124 0.000 0.969 76 R CA -0.139 56.060 56.100 0.164 0.000 0.887 76 R CB 1.638 31.977 30.300 0.064 0.000 1.180 76 R HN 0.706 nan 8.270 nan 0.000 0.450 77 A N 2.763 125.587 122.820 0.007 0.000 2.410 77 A HA 0.337 4.647 4.320 -0.017 0.000 0.292 77 A C 0.088 177.534 177.584 -0.230 0.000 1.232 77 A CA -0.185 51.638 52.037 -0.357 0.000 0.893 77 A CB -0.360 18.496 19.000 -0.240 0.000 1.131 77 A HN 0.706 nan 8.150 nan 0.000 0.530 78 C N 0.934 120.070 119.300 -0.272 0.000 2.531 78 C HA 0.833 5.283 4.460 -0.017 0.000 0.369 78 C C 0.196 174.988 174.990 -0.331 0.000 1.258 78 C CA -0.465 58.409 59.018 -0.240 0.000 1.876 78 C CB 1.640 29.273 27.740 -0.178 0.000 2.256 78 C HN 0.779 nan 8.230 nan 0.000 0.510 79 V N 2.591 122.243 119.914 -0.437 0.000 2.655 79 V HA 0.534 4.643 4.120 -0.017 0.000 0.301 79 V C -1.112 174.667 176.094 -0.525 0.000 1.082 79 V CA -0.190 61.700 62.300 -0.683 0.000 0.899 79 V CB 1.395 32.619 31.823 -0.998 0.000 1.014 79 V HN 0.913 nan 8.190 nan 0.000 0.429 80 M N 6.867 126.254 119.600 -0.355 0.000 2.436 80 M HA 0.596 5.066 4.480 -0.017 0.000 0.331 80 M C -0.628 175.630 176.300 -0.070 0.000 1.135 80 M CA -0.495 54.686 55.300 -0.199 0.000 0.987 80 M CB 2.339 34.867 32.600 -0.119 0.000 1.687 80 M HN 0.460 nan 8.290 nan 0.000 0.445 81 M N 2.479 122.084 119.600 0.008 0.000 2.061 81 M HA 0.257 4.727 4.480 -0.017 0.000 0.346 81 M C -0.579 175.765 176.300 0.073 0.000 1.112 81 M CA -0.174 55.221 55.300 0.158 0.000 1.021 81 M CB 1.186 33.900 32.600 0.190 0.000 1.530 81 M HN 0.574 nan 8.290 nan 0.000 0.437 82 Q N 2.857 122.687 119.800 0.049 0.000 2.430 82 Q HA 0.498 4.827 4.340 -0.017 0.000 0.245 82 Q C -0.407 175.582 176.000 -0.018 0.000 1.021 82 Q CA -0.159 55.638 55.803 -0.011 0.000 0.867 82 Q CB 1.190 29.900 28.738 -0.046 0.000 1.210 82 Q HN 0.983 nan 8.270 nan 0.000 0.487 83 G N 3.221 112.025 108.800 0.006 0.000 3.355 83 G HA2 -0.152 3.798 3.960 -0.017 0.000 0.686 83 G HA3 -0.152 3.798 3.960 -0.017 0.000 0.686 83 G C -1.007 173.841 174.900 -0.087 0.000 1.097 83 G CA -0.621 44.481 45.100 0.005 0.000 0.881 83 G HN 0.683 nan 8.290 nan 0.000 0.550 84 R N 0.817 121.184 120.500 -0.221 0.000 2.919 84 R HA 0.905 5.235 4.340 -0.017 0.000 0.260 84 R C -0.636 175.230 176.300 -0.723 0.000 1.067 84 R CA -1.127 54.660 56.100 -0.522 0.000 1.003 84 R CB 0.929 31.000 30.300 -0.381 0.000 1.192 84 R HN 0.261 nan 8.270 nan 0.000 0.488 85 F N 0.212 119.897 119.950 -0.442 0.000 2.385 85 F HA 0.389 4.910 4.527 -0.010 0.000 0.336 85 F C 0.204 175.619 175.800 -0.641 0.000 1.100 85 F CA -0.442 57.233 58.000 -0.541 0.000 1.116 85 F CB 1.017 39.549 39.000 -0.779 0.000 1.166 85 F HN 0.453 nan 8.300 nan 0.000 0.511 86 H N 1.533 120.553 119.070 -0.083 0.000 2.679 86 H HA 0.328 4.873 4.556 -0.018 0.000 0.367 86 H C 0.851 176.039 175.328 -0.234 0.000 1.162 86 H CA -0.845 54.994 56.048 -0.348 0.000 1.181 86 H CB 1.851 30.944 29.762 -1.115 0.000 1.693 86 H HN 0.737 nan 8.280 nan 0.000 0.538 87 M N 1.532 121.079 119.600 -0.089 0.000 2.132 87 M HA -0.152 4.318 4.480 -0.017 0.000 0.263 87 M C 1.271 177.564 176.300 -0.012 0.000 1.065 87 M CA 1.603 56.886 55.300 -0.029 0.000 1.122 87 M CB -0.029 32.571 32.600 -0.000 0.000 1.365 87 M HN 0.840 nan 8.290 nan 0.000 0.411 88 Y N -0.131 120.219 120.300 0.083 0.000 2.483 88 Y HA -0.053 4.487 4.550 -0.017 0.000 0.291 88 Y C 1.277 177.173 175.900 -0.007 0.000 1.143 88 Y CA 1.113 59.218 58.100 0.008 0.000 1.289 88 Y CB -1.539 36.896 38.460 -0.041 0.000 0.983 88 Y HN 0.391 nan 8.280 nan 0.000 0.556 89 E N 0.154 120.361 120.200 0.012 0.000 2.481 89 E HA 0.212 4.552 4.350 -0.017 0.000 0.195 89 E C 1.620 178.111 176.600 -0.181 0.000 1.047 89 E CA 0.477 56.888 56.400 0.018 0.000 0.867 89 E CB -0.034 29.705 29.700 0.065 0.000 0.858 89 E HN 0.722 nan 8.360 nan 0.000 0.513 90 G N 0.601 109.307 108.800 -0.156 0.000 2.201 90 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.212 90 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.212 90 G C -0.251 174.476 174.900 -0.289 0.000 0.994 90 G CA -0.513 44.452 45.100 -0.225 0.000 0.644 90 G HN 0.177 nan 8.290 nan 0.000 0.508 91 Y N 2.726 122.904 120.300 -0.203 0.000 2.442 91 Y HA 0.424 4.964 4.550 -0.017 0.000 0.330 91 Y C -1.280 174.395 175.900 -0.375 0.000 1.129 91 Y CA -1.528 56.375 58.100 -0.328 0.000 1.365 91 Y CB 0.543 38.807 38.460 -0.326 0.000 1.233 91 Y HN 0.044 nan 8.280 nan 0.000 0.529 92 P HA 0.084 nan 4.420 nan 0.000 0.274 92 P C 0.543 177.548 177.300 -0.491 0.000 1.231 92 P CA -0.217 62.580 63.100 -0.505 0.000 0.790 92 P CB 1.206 32.382 31.700 -0.875 0.000 0.951 93 L N 0.953 122.031 121.223 -0.242 0.000 2.187 93 L HA -0.140 4.189 4.340 -0.017 0.000 0.213 93 L C 2.365 179.202 176.870 -0.055 0.000 1.100 93 L CA 1.386 56.153 54.840 -0.123 0.000 0.765 93 L CB -0.793 41.248 42.059 -0.028 0.000 0.904 93 L HN 0.603 nan 8.230 nan 0.000 0.437 94 W N -0.163 121.139 121.300 0.003 0.000 2.699 94 W HA -0.051 4.584 4.660 -0.042 0.000 0.249 94 W C 1.647 178.243 176.519 0.129 0.000 1.280 94 W CA 0.156 57.538 57.345 0.062 0.000 1.345 94 W CB -0.609 28.900 29.460 0.082 0.000 1.128 94 W HN 0.154 nan 8.180 nan 0.000 0.642 95 K N 0.842 121.106 120.400 -0.227 0.000 2.190 95 K HA -0.009 4.301 4.320 -0.017 0.000 0.202 95 K C 2.215 178.641 176.600 -0.290 0.000 1.045 95 K CA 0.718 56.857 56.287 -0.247 0.000 0.976 95 K CB -0.273 31.855 32.500 -0.619 0.000 0.849 95 K HN -0.138 nan 8.250 nan 0.000 0.468 96 V N 1.940 121.676 119.914 -0.296 0.000 2.317 96 V HA -0.277 3.833 4.120 -0.017 0.000 0.251 96 V C 2.235 178.261 176.094 -0.114 0.000 1.065 96 V CA 2.509 64.690 62.300 -0.197 0.000 1.049 96 V CB -0.792 30.940 31.823 -0.153 0.000 0.651 96 V HN 0.567 nan 8.190 nan 0.000 0.450 97 T N -3.443 111.056 114.554 -0.091 0.000 3.086 97 T HA 0.036 4.376 4.350 -0.017 0.000 0.250 97 T C 1.463 176.072 174.700 -0.152 0.000 1.074 97 T CA 0.132 62.162 62.100 -0.117 0.000 0.988 97 T CB -0.362 68.448 68.868 -0.098 0.000 0.988 97 T HN 0.340 nan 8.240 nan 0.000 0.530 98 F N 3.720 123.514 119.950 -0.261 0.000 2.120 98 F HA 0.071 4.591 4.527 -0.011 0.000 0.300 98 F C -1.130 174.364 175.800 -0.509 0.000 1.095 98 F CA 0.661 58.458 58.000 -0.340 0.000 1.249 98 F CB -1.144 37.535 39.000 -0.536 0.000 0.995 98 F HN 0.182 nan 8.300 nan 0.000 0.480 99 P HA -0.171 nan 4.420 nan 0.000 0.215 99 P C 2.155 178.675 177.300 -1.299 0.000 1.157 99 P CA 2.050 64.463 63.100 -1.145 0.000 0.868 99 P CB -0.096 31.082 31.700 -0.870 0.000 0.788 100 V N 0.110 119.551 119.914 -0.787 0.000 2.317 100 V HA -0.300 3.809 4.120 -0.017 0.000 0.251 100 V C 2.382 178.250 176.094 -0.376 0.000 1.065 100 V CA 1.950 63.993 62.300 -0.429 0.000 1.049 100 V CB -1.048 30.645 31.823 -0.217 0.000 0.651 100 V HN 0.131 nan 8.190 nan 0.000 0.450 101 R N -0.869 119.313 120.500 -0.530 0.000 2.189 101 R HA -0.029 4.301 4.340 -0.017 0.000 0.218 101 R C 2.158 178.261 176.300 -0.329 0.000 1.074 101 R CA 0.865 56.643 56.100 -0.537 0.000 0.991 101 R CB -0.257 29.385 30.300 -1.095 0.000 0.883 101 R HN 0.429 nan 8.270 nan 0.000 0.457 102 V N 0.526 120.128 119.914 -0.519 0.000 2.323 102 V HA -0.204 3.906 4.120 -0.017 0.000 0.244 102 V C 1.886 177.953 176.094 -0.046 0.000 1.041 102 V CA 1.560 63.657 62.300 -0.338 0.000 1.025 102 V CB -0.467 31.041 31.823 -0.524 0.000 0.656 102 V HN 0.104 nan 8.190 nan 0.000 0.451 103 F N 0.713 120.622 119.950 -0.068 0.000 2.091 103 F HA -0.221 4.297 4.527 -0.014 0.000 0.299 103 F C 2.484 178.297 175.800 0.021 0.000 1.103 103 F CA 1.911 59.899 58.000 -0.019 0.000 1.228 103 F CB -1.532 37.440 39.000 -0.046 0.000 0.984 103 F HN 0.346 nan 8.300 nan 0.000 0.477 104 H N 0.219 119.371 119.070 0.137 0.000 2.352 104 H HA -0.123 4.423 4.556 -0.018 0.000 0.299 104 H C 1.870 177.260 175.328 0.103 0.000 1.097 104 H CA 1.863 57.970 56.048 0.098 0.000 1.311 104 H CB -0.497 29.309 29.762 0.073 0.000 1.377 104 H HN 0.260 nan 8.280 nan 0.000 0.504 105 L N 0.144 121.324 121.223 -0.072 0.000 2.552 105 L HA -0.012 4.318 4.340 -0.017 0.000 0.227 105 L C 1.757 178.605 176.870 -0.037 0.000 1.146 105 L CA 0.197 54.965 54.840 -0.121 0.000 0.858 105 L CB -0.049 42.006 42.059 -0.006 0.000 0.969 105 L HN 0.352 nan 8.230 nan 0.000 0.451 106 L N -0.728 120.518 121.223 0.038 0.000 2.477 106 L HA 0.172 4.502 4.340 -0.017 0.000 0.220 106 L C 1.442 178.345 176.870 0.055 0.000 1.106 106 L CA 0.755 55.653 54.840 0.096 0.000 0.851 106 L CB 0.008 42.194 42.059 0.211 0.000 0.994 106 L HN 0.455 nan 8.230 nan 0.000 0.462 107 G N -0.317 108.485 108.800 0.003 0.000 2.175 107 G HA2 -0.197 3.752 3.960 -0.017 0.000 0.182 107 G HA3 -0.197 3.752 3.960 -0.017 0.000 0.182 107 G C 0.134 175.048 174.900 0.024 0.000 1.003 107 G CA -0.228 44.869 45.100 -0.005 0.000 0.666 107 G HN 0.009 nan 8.290 nan 0.000 0.506 108 V N 1.713 121.657 119.914 0.050 0.000 2.811 108 V HA 0.448 4.558 4.120 -0.017 0.000 0.302 108 V C 1.137 177.277 176.094 0.076 0.000 1.063 108 V CA 1.214 63.539 62.300 0.042 0.000 1.088 108 V CB 1.572 33.409 31.823 0.024 0.000 0.982 108 V HN 0.563 nan 8.190 nan 0.000 0.485 109 D N -0.121 120.309 120.400 0.050 0.000 2.525 109 D HA 0.121 4.751 4.640 -0.017 0.000 0.231 109 D C 0.117 176.443 176.300 0.043 0.000 1.216 109 D CA -0.020 54.019 54.000 0.065 0.000 0.813 109 D CB 0.591 41.423 40.800 0.054 0.000 1.108 109 D HN 0.482 nan 8.370 nan 0.000 0.524 110 T N 0.709 115.278 114.554 0.024 0.000 2.952 110 T HA 0.519 4.859 4.350 -0.017 0.000 0.305 110 T C -1.692 173.008 174.700 0.000 0.000 1.064 110 T CA -0.641 61.470 62.100 0.019 0.000 1.008 110 T CB 2.153 71.033 68.868 0.020 0.000 1.078 110 T HN 0.083 nan 8.240 nan 0.000 0.459 111 L N 3.970 125.201 121.223 0.014 0.000 2.356 111 L HA 0.791 5.121 4.340 -0.017 0.000 0.277 111 L C -1.296 175.579 176.870 0.008 0.000 0.996 111 L CA -0.609 54.226 54.840 -0.008 0.000 0.822 111 L CB 1.546 43.606 42.059 0.002 0.000 1.256 111 L HN 0.484 nan 8.230 nan 0.000 0.413 112 V N 5.730 125.635 119.914 -0.015 0.000 2.384 112 V HA 0.621 4.731 4.120 -0.017 0.000 0.287 112 V C -0.321 175.684 176.094 -0.149 0.000 1.020 112 V CA -0.629 61.657 62.300 -0.023 0.000 0.850 112 V CB 1.671 33.547 31.823 0.089 0.000 0.987 112 V HN 0.630 nan 8.190 nan 0.000 0.436 113 V N 2.143 121.902 119.914 -0.260 0.000 2.555 113 V HA 0.992 5.102 4.120 -0.017 0.000 0.302 113 V C -0.106 175.683 176.094 -0.508 0.000 1.038 113 V CA -0.258 61.865 62.300 -0.296 0.000 0.887 113 V CB 1.669 33.360 31.823 -0.220 0.000 0.991 113 V HN 0.949 nan 8.190 nan 0.000 0.434 114 T N 1.614 115.873 114.554 -0.493 0.000 2.906 114 T HA 0.863 5.203 4.350 -0.017 0.000 0.295 114 T C -0.734 173.746 174.700 -0.366 0.000 1.061 114 T CA -0.404 61.284 62.100 -0.688 0.000 1.000 114 T CB 2.015 70.410 68.868 -0.789 0.000 1.103 114 T HN 1.464 nan 8.240 nan 0.000 0.486 115 N N 0.061 118.585 118.700 -0.293 0.000 3.020 115 N HA 0.656 5.385 4.740 -0.017 0.000 0.248 115 N C -1.588 173.921 175.510 -0.000 0.000 1.480 115 N CA -1.000 51.994 53.050 -0.093 0.000 0.874 115 N CB 1.192 39.640 38.487 -0.066 0.000 1.433 115 N HN 1.002 nan 8.380 nan 0.000 0.530 116 A N -0.540 122.335 122.820 0.093 0.000 2.325 116 A HA 0.968 5.278 4.320 -0.017 0.000 0.333 116 A C -0.619 177.072 177.584 0.178 0.000 1.155 116 A CA -0.122 51.987 52.037 0.121 0.000 0.814 116 A CB 0.609 19.683 19.000 0.123 0.000 1.206 116 A HN 1.275 nan 8.150 nan 0.000 0.482 117 A N 0.664 123.584 122.820 0.166 0.000 2.612 117 A HA 0.777 5.087 4.320 -0.017 0.000 0.293 117 A C 0.051 177.703 177.584 0.114 0.000 1.075 117 A CA -0.057 52.089 52.037 0.181 0.000 0.680 117 A CB 0.836 20.002 19.000 0.277 0.000 1.279 117 A HN 1.977 nan 8.150 nan 0.000 0.411 118 G N -0.219 108.624 108.800 0.073 0.000 2.444 118 G HA2 0.537 4.487 3.960 -0.017 0.000 0.268 118 G HA3 0.537 4.487 3.960 -0.017 0.000 0.268 118 G C 0.363 175.296 174.900 0.056 0.000 1.203 118 G CA 0.230 45.343 45.100 0.023 0.000 0.835 118 G HN 1.350 nan 8.290 nan 0.000 0.543 119 G N -0.005 108.833 108.800 0.064 0.000 2.338 119 G HA2 0.446 4.396 3.960 -0.017 0.000 0.298 119 G HA3 0.446 4.396 3.960 -0.017 0.000 0.298 119 G C 0.624 175.511 174.900 -0.023 0.000 1.140 119 G CA -0.565 44.601 45.100 0.110 0.000 0.860 119 G HN 0.502 nan 8.290 nan 0.000 0.470 120 L N 1.892 123.054 121.223 -0.102 0.000 2.500 120 L HA 0.198 4.527 4.340 -0.017 0.000 0.219 120 L C 1.275 178.001 176.870 -0.241 0.000 1.057 120 L CA -0.246 54.507 54.840 -0.145 0.000 0.854 120 L CB 0.037 42.021 42.059 -0.124 0.000 1.078 120 L HN 0.434 nan 8.230 nan 0.000 0.480 121 N N 2.316 120.734 118.700 -0.471 0.000 2.452 121 N HA 0.016 4.746 4.740 -0.017 0.000 0.266 121 N C -1.657 173.610 175.510 -0.404 0.000 1.209 121 N CA -1.086 51.599 53.050 -0.607 0.000 0.929 121 N CB 1.465 39.155 38.487 -1.329 0.000 1.063 121 N HN -0.019 nan 8.380 nan 0.000 0.472 122 P HA -0.140 nan 4.420 nan 0.000 0.223 122 P C 0.461 177.730 177.300 -0.052 0.000 1.144 122 P CA 1.304 64.338 63.100 -0.110 0.000 0.783 122 P CB 0.448 32.100 31.700 -0.080 0.000 0.771 123 K N -1.556 118.811 120.400 -0.055 0.000 2.167 123 K HA 0.034 4.344 4.320 -0.017 0.000 0.203 123 K C 0.925 177.671 176.600 0.243 0.000 1.052 123 K CA 0.227 56.562 56.287 0.081 0.000 0.956 123 K CB -0.245 32.322 32.500 0.112 0.000 0.735 123 K HN 0.064 nan 8.250 nan 0.000 0.451 124 F N 2.233 122.175 119.950 -0.014 0.000 2.589 124 F HA 0.049 4.566 4.527 -0.018 0.000 0.352 124 F C 0.963 176.755 175.800 -0.013 0.000 1.168 124 F CA -0.121 57.870 58.000 -0.014 0.000 1.353 124 F CB 0.143 39.135 39.000 -0.014 0.000 1.116 124 F HN -0.073 nan 8.300 nan 0.000 0.608 125 E N 0.020 120.317 120.200 0.162 0.000 2.393 125 E HA 0.350 4.690 4.350 -0.017 0.000 0.273 125 E C -1.097 175.533 176.600 0.049 0.000 0.918 125 E CA -0.910 55.539 56.400 0.082 0.000 0.773 125 E CB 2.708 32.440 29.700 0.052 0.000 1.275 125 E HN 0.166 nan 8.360 nan 0.000 0.451 126 V N 1.435 121.370 119.914 0.036 0.000 2.814 126 V HA 0.209 4.318 4.120 -0.017 0.000 0.307 126 V C 1.581 177.685 176.094 0.018 0.000 1.089 126 V CA 1.984 64.298 62.300 0.024 0.000 1.212 126 V CB 0.376 32.207 31.823 0.013 0.000 0.912 126 V HN 1.026 nan 8.190 nan 0.000 0.497 127 G N 3.517 112.328 108.800 0.019 0.000 2.299 127 G HA2 -0.219 3.730 3.960 -0.017 0.000 0.237 127 G HA3 -0.219 3.730 3.960 -0.017 0.000 0.237 127 G C -0.012 174.889 174.900 0.003 0.000 1.027 127 G CA 0.159 45.272 45.100 0.021 0.000 0.619 127 G HN 0.724 nan 8.290 nan 0.000 0.513 128 D N 0.989 121.368 120.400 -0.034 0.000 2.419 128 D HA 0.447 5.077 4.640 -0.017 0.000 0.236 128 D C 0.698 176.906 176.300 -0.154 0.000 1.165 128 D CA 0.350 54.276 54.000 -0.123 0.000 0.882 128 D CB 0.543 41.223 40.800 -0.200 0.000 1.201 128 D HN 0.172 nan 8.370 nan 0.000 0.443 129 I N 1.980 122.387 120.570 -0.273 0.000 2.389 129 I HA 0.265 4.425 4.170 -0.017 0.000 0.288 129 I C -0.244 175.668 176.117 -0.341 0.000 0.999 129 I CA -0.418 60.734 61.300 -0.246 0.000 1.129 129 I CB 1.090 38.853 38.000 -0.395 0.000 1.288 129 I HN 0.313 nan 8.210 nan 0.000 0.444 130 M N 7.043 126.531 119.600 -0.186 0.000 2.167 130 M HA 0.372 4.842 4.480 -0.017 0.000 0.333 130 M C -1.161 175.127 176.300 -0.020 0.000 1.030 130 M CA -0.940 54.234 55.300 -0.210 0.000 0.963 130 M CB 1.821 34.300 32.600 -0.202 0.000 1.589 130 M HN 0.469 nan 8.290 nan 0.000 0.431 131 L N 6.187 127.387 121.223 -0.039 0.000 2.439 131 L HA 0.394 4.724 4.340 -0.017 0.000 0.269 131 L C -1.061 175.810 176.870 0.003 0.000 1.179 131 L CA 0.463 55.343 54.840 0.066 0.000 0.828 131 L CB 0.593 42.703 42.059 0.085 0.000 1.106 131 L HN 0.656 nan 8.230 nan 0.000 0.467 132 I N 5.172 125.700 120.570 -0.070 0.000 2.307 132 I HA 0.309 4.469 4.170 -0.017 0.000 0.289 132 I C 0.814 176.692 176.117 -0.398 0.000 1.021 132 I CA -0.334 60.786 61.300 -0.300 0.000 1.224 132 I CB 1.152 38.813 38.000 -0.566 0.000 1.376 132 I HN 0.710 nan 8.210 nan 0.000 0.470 133 R N 3.019 123.374 120.500 -0.241 0.000 2.223 133 R HA 0.161 4.491 4.340 -0.017 0.000 0.198 133 R C -0.077 176.141 176.300 -0.137 0.000 0.984 133 R CA 0.828 56.864 56.100 -0.107 0.000 1.018 133 R CB 0.360 30.658 30.300 -0.004 0.000 0.945 133 R HN 0.673 nan 8.270 nan 0.000 0.479 134 D N -1.368 118.866 120.400 -0.277 0.000 2.710 134 D HA 0.118 4.748 4.640 -0.017 0.000 0.276 134 D C -1.716 174.551 176.300 -0.055 0.000 1.267 134 D CA -0.502 53.429 54.000 -0.114 0.000 0.772 134 D CB 1.116 41.917 40.800 0.003 0.000 1.299 134 D HN 0.312 nan 8.370 nan 0.000 0.421 135 H N -0.770 118.385 119.070 0.141 0.000 2.980 135 H HA 0.679 5.226 4.556 -0.016 0.000 0.367 135 H C -0.930 174.455 175.328 0.094 0.000 1.206 135 H CA -1.012 55.129 56.048 0.154 0.000 1.126 135 H CB 1.524 31.450 29.762 0.273 0.000 1.838 135 H HN 0.213 nan 8.280 nan 0.000 0.552 136 I N 2.588 123.319 120.570 0.268 0.000 2.382 136 I HA 0.056 4.215 4.170 -0.017 0.000 0.285 136 I C -0.183 175.879 176.117 -0.090 0.000 1.007 136 I CA -0.610 60.742 61.300 0.087 0.000 1.142 136 I CB 1.247 39.277 38.000 0.051 0.000 1.289 136 I HN 0.515 nan 8.210 nan 0.000 0.453 137 N N 7.342 125.884 118.700 -0.264 0.000 2.868 137 N HA 0.244 4.974 4.740 -0.017 0.000 0.252 137 N C 0.821 175.984 175.510 -0.577 0.000 1.130 137 N CA -0.041 52.778 53.050 -0.386 0.000 1.026 137 N CB 0.474 38.752 38.487 -0.348 0.000 1.335 137 N HN 0.616 nan 8.380 nan 0.000 0.516 138 L N 2.267 123.277 121.223 -0.354 0.000 2.012 138 L HA -0.072 4.257 4.340 -0.017 0.000 0.210 138 L C -0.582 176.240 176.870 -0.079 0.000 1.073 138 L CA 1.321 56.049 54.840 -0.186 0.000 0.748 138 L CB -1.288 40.758 42.059 -0.022 0.000 0.891 138 L HN 0.369 nan 8.230 nan 0.000 0.431 139 P HA -0.130 nan 4.420 nan 0.000 0.216 139 P C 1.585 178.879 177.300 -0.010 0.000 1.150 139 P CA 1.637 64.726 63.100 -0.017 0.000 0.837 139 P CB -0.179 31.508 31.700 -0.022 0.000 0.786 140 G N -1.096 107.656 108.800 -0.081 0.000 2.422 140 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.218 140 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.218 140 G C 1.152 176.108 174.900 0.094 0.000 1.146 140 G CA 0.374 45.451 45.100 -0.037 0.000 0.769 140 G HN 0.112 nan 8.290 nan 0.000 0.547 141 F N 1.893 121.866 119.950 0.039 0.000 2.161 141 F HA -0.035 4.482 4.527 -0.018 0.000 0.300 141 F C 2.864 178.684 175.800 0.033 0.000 1.089 141 F CA 1.105 59.129 58.000 0.039 0.000 1.282 141 F CB -0.564 38.458 39.000 0.036 0.000 1.010 141 F HN 0.095 nan 8.300 nan 0.000 0.485 142 S N -1.511 114.324 115.700 0.225 0.000 2.528 142 S HA 0.325 4.785 4.470 -0.017 0.000 0.219 142 S C 1.890 176.546 174.600 0.095 0.000 0.985 142 S CA 0.737 59.017 58.200 0.133 0.000 0.914 142 S CB 0.226 63.488 63.200 0.104 0.000 0.776 142 S HN 0.577 nan 8.310 nan 0.000 0.526 143 G N 0.575 109.430 108.800 0.092 0.000 2.624 143 G HA2 -0.128 3.822 3.960 -0.017 0.000 0.190 143 G HA3 -0.128 3.822 3.960 -0.017 0.000 0.190 143 G C -0.093 174.840 174.900 0.055 0.000 1.008 143 G CA -0.646 44.496 45.100 0.070 0.000 0.731 143 G HN 0.291 nan 8.290 nan 0.000 0.478 144 Q N 1.677 121.505 119.800 0.045 0.000 2.837 144 Q HA 0.253 4.583 4.340 -0.017 0.000 0.235 144 Q C -0.515 175.493 176.000 0.013 0.000 1.348 144 Q CA 0.082 55.902 55.803 0.028 0.000 0.990 144 Q CB 0.212 28.961 28.738 0.018 0.000 1.570 144 Q HN 0.503 nan 8.270 nan 0.000 0.575 145 N N 2.398 121.110 118.700 0.021 0.000 2.296 145 N HA 0.245 4.975 4.740 -0.017 0.000 0.294 145 N C -2.021 173.493 175.510 0.007 0.000 1.033 145 N CA -1.887 51.166 53.050 0.003 0.000 0.839 145 N CB 2.096 40.592 38.487 0.015 0.000 1.395 145 N HN 0.003 nan 8.380 nan 0.000 0.479 146 P HA -0.070 nan 4.420 nan 0.000 0.223 146 P C 1.077 178.367 177.300 -0.017 0.000 1.144 146 P CA 0.889 63.990 63.100 0.003 0.000 0.783 146 P CB 0.519 32.199 31.700 -0.033 0.000 0.771 147 L N -1.372 119.806 121.223 -0.075 0.000 2.558 147 L HA 0.143 4.473 4.340 -0.017 0.000 0.225 147 L C 1.713 178.534 176.870 -0.080 0.000 1.128 147 L CA -0.341 54.413 54.840 -0.144 0.000 0.868 147 L CB -0.501 41.409 42.059 -0.249 0.000 1.006 147 L HN -0.100 nan 8.230 nan 0.000 0.454 148 R N 1.336 121.825 120.500 -0.019 0.000 2.583 148 R HA 0.294 4.624 4.340 -0.017 0.000 0.274 148 R C 0.294 176.588 176.300 -0.009 0.000 0.998 148 R CA 1.082 57.182 56.100 -0.001 0.000 1.081 148 R CB 0.159 30.481 30.300 0.036 0.000 0.940 148 R HN 0.242 nan 8.270 nan 0.000 0.413 149 G N 3.920 112.706 108.800 -0.024 0.000 2.462 149 G HA2 -0.141 3.809 3.960 -0.017 0.000 0.685 149 G HA3 -0.141 3.809 3.960 -0.017 0.000 0.685 149 G C -2.689 172.185 174.900 -0.044 0.000 1.295 149 G CA -0.726 44.352 45.100 -0.037 0.000 0.941 149 G HN 0.612 nan 8.290 nan 0.000 0.554 150 P HA 0.219 nan 4.420 nan 0.000 0.265 150 P C -0.169 177.122 177.300 -0.016 0.000 1.193 150 P CA -0.036 63.046 63.100 -0.030 0.000 0.765 150 P CB 0.585 32.273 31.700 -0.020 0.000 0.823 151 N N 1.918 120.600 118.700 -0.030 0.000 2.514 151 N HA 0.048 4.778 4.740 -0.017 0.000 0.277 151 N C -0.550 174.994 175.510 0.057 0.000 1.126 151 N CA -0.234 52.819 53.050 0.005 0.000 0.978 151 N CB 0.418 38.881 38.487 -0.040 0.000 1.106 151 N HN 0.256 nan 8.380 nan 0.000 0.461 152 D N 2.494 122.984 120.400 0.150 0.000 2.373 152 D HA 0.067 4.697 4.640 -0.017 0.000 0.227 152 D C 0.593 176.924 176.300 0.052 0.000 1.091 152 D CA -0.234 53.828 54.000 0.104 0.000 0.840 152 D CB 1.155 42.071 40.800 0.194 0.000 1.060 152 D HN 0.642 nan 8.370 nan 0.000 0.502 153 E N 3.228 123.404 120.200 -0.039 0.000 2.147 153 E HA -0.231 4.109 4.350 -0.017 0.000 0.199 153 E C 1.654 178.175 176.600 -0.132 0.000 1.005 153 E CA 1.442 57.800 56.400 -0.070 0.000 0.810 153 E CB 0.178 29.827 29.700 -0.084 0.000 0.736 153 E HN 0.447 nan 8.360 nan 0.000 0.460 154 R N -1.389 118.953 120.500 -0.264 0.000 2.200 154 R HA -0.149 4.181 4.340 -0.017 0.000 0.234 154 R C 1.574 177.680 176.300 -0.322 0.000 1.127 154 R CA 1.299 57.158 56.100 -0.401 0.000 0.989 154 R CB -0.174 29.614 30.300 -0.853 0.000 0.869 154 R HN 0.234 nan 8.270 nan 0.000 0.459 155 F N -1.464 118.441 119.950 -0.076 0.000 2.343 155 F HA 0.308 4.824 4.527 -0.018 0.000 0.286 155 F C 1.436 176.998 175.800 -0.396 0.000 1.057 155 F CA 0.841 58.757 58.000 -0.140 0.000 1.365 155 F CB 0.070 39.051 39.000 -0.031 0.000 1.114 155 F HN 0.033 nan 8.300 nan 0.000 0.545 156 G N -1.289 107.336 108.800 -0.290 0.000 2.490 156 G HA2 0.284 4.234 3.960 -0.017 0.000 0.308 156 G HA3 0.284 4.234 3.960 -0.017 0.000 0.308 156 G C -1.873 172.866 174.900 -0.268 0.000 1.286 156 G CA -0.780 43.929 45.100 -0.652 0.000 0.825 156 G HN -0.191 nan 8.290 nan 0.000 0.479 157 D N -0.650 119.652 120.400 -0.163 0.000 2.348 157 D HA 0.387 5.017 4.640 -0.017 0.000 0.249 157 D C 1.370 177.742 176.300 0.120 0.000 1.110 157 D CA -0.568 53.447 54.000 0.026 0.000 0.967 157 D CB 2.110 42.933 40.800 0.038 0.000 1.139 157 D HN 0.411 nan 8.370 nan 0.000 0.466 158 R N 0.251 120.713 120.500 -0.064 0.000 2.096 158 R HA -0.070 4.260 4.340 -0.017 0.000 0.235 158 R C 0.168 176.143 176.300 -0.542 0.000 1.127 158 R CA 1.423 57.293 56.100 -0.384 0.000 0.968 158 R CB -0.140 29.742 30.300 -0.697 0.000 0.861 158 R HN 0.328 nan 8.270 nan 0.000 0.440 159 F N 2.556 122.556 119.950 0.083 0.000 2.471 159 F HA 0.411 4.928 4.527 -0.016 0.000 0.318 159 F C -1.950 173.896 175.800 0.077 0.000 1.308 159 F CA -2.710 55.331 58.000 0.068 0.000 1.162 159 F CB 0.696 39.725 39.000 0.050 0.000 1.383 159 F HN -0.003 nan 8.300 nan 0.000 0.552 160 P HA 0.319 nan 4.420 nan 0.000 0.271 160 P C -0.348 177.035 177.300 0.138 0.000 1.216 160 P CA -0.119 63.084 63.100 0.172 0.000 0.776 160 P CB 1.514 33.343 31.700 0.216 0.000 0.881 161 A N 3.368 126.248 122.820 0.100 0.000 2.322 161 A HA 0.497 4.807 4.320 -0.017 0.000 0.269 161 A C 0.879 178.495 177.584 0.053 0.000 1.094 161 A CA -0.359 51.725 52.037 0.077 0.000 0.807 161 A CB 0.296 19.331 19.000 0.058 0.000 1.047 161 A HN 0.544 nan 8.150 nan 0.000 0.487 162 M N 1.172 120.799 119.600 0.045 0.000 2.260 162 M HA 0.022 4.492 4.480 -0.017 0.000 0.326 162 M C 1.795 178.083 176.300 -0.020 0.000 0.930 162 M CA 0.893 56.197 55.300 0.007 0.000 1.051 162 M CB -0.762 31.862 32.600 0.040 0.000 1.748 162 M HN 0.915 nan 8.290 nan 0.000 0.606 163 S N 1.318 117.026 115.700 0.014 0.000 2.419 163 S HA -0.127 4.332 4.470 -0.017 0.000 0.235 163 S C 0.976 175.589 174.600 0.022 0.000 1.019 163 S CA 1.589 59.801 58.200 0.021 0.000 0.982 163 S CB -0.589 62.632 63.200 0.035 0.000 0.789 163 S HN 0.569 nan 8.310 nan 0.000 0.490 164 D N 0.516 120.922 120.400 0.010 0.000 2.643 164 D HA 0.493 5.123 4.640 -0.017 0.000 0.244 164 D C 1.265 177.551 176.300 -0.022 0.000 1.257 164 D CA 0.283 54.292 54.000 0.015 0.000 0.831 164 D CB 0.252 41.063 40.800 0.017 0.000 1.043 164 D HN 0.373 nan 8.370 nan 0.000 0.488 165 A N 0.168 122.938 122.820 -0.082 0.000 1.877 165 A HA -0.137 4.173 4.320 -0.017 0.000 0.216 165 A C 0.433 177.798 177.584 -0.364 0.000 1.186 165 A CA 0.737 52.620 52.037 -0.257 0.000 0.620 165 A CB -0.802 17.943 19.000 -0.426 0.000 0.822 165 A HN 0.325 nan 8.150 nan 0.000 0.443 166 Y N 0.970 121.267 120.300 -0.006 0.000 2.504 166 Y HA 0.334 4.874 4.550 -0.017 0.000 0.351 166 Y C 0.127 176.064 175.900 0.061 0.000 0.988 166 Y CA -1.265 56.856 58.100 0.036 0.000 1.239 166 Y CB -0.066 38.414 38.460 0.034 0.000 1.128 166 Y HN 0.280 nan 8.280 nan 0.000 0.525 167 D N 2.800 123.288 120.400 0.145 0.000 2.793 167 D HA -0.129 4.501 4.640 -0.017 0.000 0.230 167 D C 1.441 177.819 176.300 0.129 0.000 1.139 167 D CA 0.641 54.711 54.000 0.116 0.000 0.838 167 D CB 0.667 41.530 40.800 0.106 0.000 1.149 167 D HN 0.593 nan 8.370 nan 0.000 0.526 168 R N 2.220 122.774 120.500 0.091 0.000 2.073 168 R HA -0.149 4.181 4.340 -0.017 0.000 0.234 168 R C 1.712 178.049 176.300 0.061 0.000 1.134 168 R CA 1.763 57.910 56.100 0.079 0.000 0.952 168 R CB -0.194 30.141 30.300 0.059 0.000 0.850 168 R HN 0.517 nan 8.270 nan 0.000 0.433 169 T N 1.146 115.725 114.554 0.042 0.000 2.665 169 T HA -0.178 4.162 4.350 -0.017 0.000 0.268 169 T C 1.770 176.470 174.700 0.000 0.000 1.035 169 T CA 1.572 63.684 62.100 0.020 0.000 1.151 169 T CB -0.087 68.788 68.868 0.011 0.000 0.862 169 T HN 0.169 nan 8.240 nan 0.000 0.438 170 M N 0.666 120.262 119.600 -0.006 0.000 2.229 170 M HA 0.048 4.517 4.480 -0.017 0.000 0.264 170 M C 2.256 178.501 176.300 -0.092 0.000 1.063 170 M CA 1.252 56.494 55.300 -0.097 0.000 1.114 170 M CB -0.907 31.628 32.600 -0.108 0.000 1.387 170 M HN 0.209 nan 8.290 nan 0.000 0.420 171 R N -0.358 120.178 120.500 0.059 0.000 2.115 171 R HA -0.108 4.222 4.340 -0.017 0.000 0.226 171 R C 2.205 178.545 176.300 0.067 0.000 1.100 171 R CA 1.043 57.214 56.100 0.118 0.000 0.980 171 R CB -0.091 30.306 30.300 0.163 0.000 0.875 171 R HN 0.543 nan 8.270 nan 0.000 0.445 172 Q N 0.023 119.848 119.800 0.043 0.000 2.049 172 Q HA -0.084 4.246 4.340 -0.017 0.000 0.198 172 Q C 2.055 178.073 176.000 0.030 0.000 0.971 172 Q CA 1.138 56.965 55.803 0.039 0.000 0.833 172 Q CB -0.006 28.751 28.738 0.032 0.000 0.896 172 Q HN 0.258 nan 8.270 nan 0.000 0.434 173 R N 0.264 120.761 120.500 -0.006 0.000 2.152 173 R HA -0.087 4.243 4.340 -0.017 0.000 0.232 173 R C 2.121 178.422 176.300 0.003 0.000 1.117 173 R CA 0.976 57.065 56.100 -0.017 0.000 0.981 173 R CB -0.242 30.019 30.300 -0.065 0.000 0.870 173 R HN 0.193 nan 8.270 nan 0.000 0.451 174 A N 1.061 123.874 122.820 -0.012 0.000 1.929 174 A HA -0.058 4.252 4.320 -0.017 0.000 0.216 174 A C 2.114 179.874 177.584 0.293 0.000 1.176 174 A CA 0.834 52.940 52.037 0.114 0.000 0.628 174 A CB -0.285 18.750 19.000 0.059 0.000 0.816 174 A HN 0.150 nan 8.150 nan 0.000 0.444 175 L N -0.410 120.912 121.223 0.164 0.000 2.093 175 L HA -0.136 4.194 4.340 -0.017 0.000 0.208 175 L C 2.822 179.792 176.870 0.167 0.000 1.085 175 L CA 1.239 56.165 54.840 0.142 0.000 0.755 175 L CB -0.435 41.674 42.059 0.082 0.000 0.904 175 L HN 0.307 nan 8.230 nan 0.000 0.435 176 S N -0.507 115.269 115.700 0.126 0.000 2.349 176 S HA -0.194 4.266 4.470 -0.017 0.000 0.216 176 S C 2.011 176.687 174.600 0.127 0.000 1.033 176 S CA 1.962 60.221 58.200 0.099 0.000 1.021 176 S CB -0.532 62.704 63.200 0.061 0.000 0.968 176 S HN 0.403 nan 8.310 nan 0.000 0.426 177 T N 1.444 116.094 114.554 0.159 0.000 2.721 177 T HA -0.203 4.136 4.350 -0.017 0.000 0.268 177 T C 1.295 176.118 174.700 0.204 0.000 1.038 177 T CA 1.309 63.523 62.100 0.190 0.000 1.145 177 T CB -0.443 68.586 68.868 0.268 0.000 0.858 177 T HN 0.564 nan 8.240 nan 0.000 0.459 178 W N 1.815 123.133 121.300 0.029 0.000 2.392 178 W HA -0.133 4.517 4.660 -0.017 0.000 0.279 178 W C 1.871 178.323 176.519 -0.112 0.000 1.225 178 W CA 0.992 58.235 57.345 -0.170 0.000 1.233 178 W CB -0.147 29.142 29.460 -0.285 0.000 1.122 178 W HN 0.164 nan 8.180 nan 0.000 0.561 179 K N 0.585 120.991 120.400 0.011 0.000 2.057 179 K HA -0.200 4.110 4.320 -0.017 0.000 0.207 179 K C 2.120 178.639 176.600 -0.136 0.000 1.049 179 K CA 1.802 58.052 56.287 -0.062 0.000 0.931 179 K CB -0.770 31.735 32.500 0.008 0.000 0.714 179 K HN 0.216 nan 8.250 nan 0.000 0.440 180 Q N -0.729 119.013 119.800 -0.097 0.000 2.234 180 Q HA -0.150 4.180 4.340 -0.017 0.000 0.206 180 Q C 1.986 177.878 176.000 -0.180 0.000 0.980 180 Q CA 1.570 57.313 55.803 -0.099 0.000 0.869 180 Q CB -0.163 28.549 28.738 -0.043 0.000 0.912 180 Q HN 0.230 nan 8.270 nan 0.000 0.436 181 M N -0.610 118.800 119.600 -0.317 0.000 2.229 181 M HA 0.008 4.478 4.480 -0.017 0.000 0.264 181 M C 0.936 176.974 176.300 -0.437 0.000 1.063 181 M CA 1.392 56.413 55.300 -0.465 0.000 1.114 181 M CB 0.015 32.061 32.600 -0.923 0.000 1.387 181 M HN 0.325 nan 8.290 nan 0.000 0.420 182 G N 1.542 110.093 108.800 -0.414 0.000 2.356 182 G HA2 -0.233 3.716 3.960 -0.017 0.000 0.296 182 G HA3 -0.233 3.716 3.960 -0.017 0.000 0.296 182 G C -0.155 174.559 174.900 -0.310 0.000 1.022 182 G CA 0.260 45.188 45.100 -0.287 0.000 0.961 182 G HN 0.492 nan 8.290 nan 0.000 0.510 183 E N -0.736 119.169 120.200 -0.493 0.000 2.409 183 E HA 0.147 4.487 4.350 -0.017 0.000 0.257 183 E C 1.714 178.232 176.600 -0.136 0.000 1.150 183 E CA -0.069 56.111 56.400 -0.367 0.000 0.942 183 E CB 0.345 29.701 29.700 -0.573 0.000 0.979 183 E HN 0.635 nan 8.360 nan 0.000 0.447 184 Q N 0.653 120.415 119.800 -0.064 0.000 2.020 184 Q HA -0.080 4.250 4.340 -0.017 0.000 0.202 184 Q C 0.442 176.467 176.000 0.041 0.000 0.982 184 Q CA 1.121 56.917 55.803 -0.010 0.000 0.838 184 Q CB 0.044 28.779 28.738 -0.004 0.000 0.899 184 Q HN 0.131 nan 8.270 nan 0.000 0.423 185 R N 1.459 122.016 120.500 0.095 0.000 2.528 185 R HA 0.243 4.573 4.340 -0.017 0.000 0.271 185 R C -0.231 176.222 176.300 0.255 0.000 1.056 185 R CA -0.191 55.986 56.100 0.127 0.000 1.117 185 R CB 0.674 31.032 30.300 0.098 0.000 1.085 185 R HN 0.165 nan 8.270 nan 0.000 0.530 186 E N 0.544 120.836 120.200 0.153 0.000 2.342 186 E HA 0.187 4.527 4.350 -0.017 0.000 0.257 186 E C -0.515 175.992 176.600 -0.156 0.000 1.150 186 E CA -0.686 55.809 56.400 0.159 0.000 0.926 186 E CB 0.398 30.126 29.700 0.047 0.000 1.074 186 E HN 0.189 nan 8.360 nan 0.000 0.449 187 L N 2.352 123.251 121.223 -0.540 0.000 2.315 187 L HA 0.116 4.446 4.340 -0.017 0.000 0.283 187 L C -0.399 176.164 176.870 -0.512 0.000 1.089 187 L CA -0.006 54.193 54.840 -1.067 0.000 0.833 187 L CB 0.263 41.554 42.059 -1.280 0.000 1.170 187 L HN 0.294 nan 8.230 nan 0.000 0.442 188 Q N 3.898 123.396 119.800 -0.502 0.000 2.382 188 Q HA 0.305 4.635 4.340 -0.017 0.000 0.229 188 Q C -0.597 175.251 176.000 -0.253 0.000 1.006 188 Q CA -0.036 55.529 55.803 -0.396 0.000 0.916 188 Q CB 1.226 29.499 28.738 -0.775 0.000 1.235 188 Q HN 0.697 nan 8.270 nan 0.000 0.512 189 E N -1.196 118.949 120.200 -0.091 0.000 2.335 189 E HA 0.600 4.940 4.350 -0.017 0.000 0.280 189 E C -1.226 175.449 176.600 0.124 0.000 0.918 189 E CA -0.370 56.033 56.400 0.005 0.000 0.765 189 E CB 1.493 31.198 29.700 0.008 0.000 1.218 189 E HN 0.721 nan 8.360 nan 0.000 0.425 190 G N 1.233 110.100 108.800 0.112 0.000 2.348 190 G HA2 0.263 4.213 3.960 -0.017 0.000 0.296 190 G HA3 0.263 4.213 3.960 -0.017 0.000 0.296 190 G C -1.217 173.728 174.900 0.075 0.000 1.258 190 G CA -0.565 44.617 45.100 0.136 0.000 0.868 190 G HN 0.370 nan 8.290 nan 0.000 0.488 191 T N 0.480 115.082 114.554 0.079 0.000 2.837 191 T HA 0.496 4.836 4.350 -0.017 0.000 0.285 191 T C -1.178 173.596 174.700 0.124 0.000 0.984 191 T CA 0.126 62.267 62.100 0.068 0.000 1.049 191 T CB 1.187 70.087 68.868 0.053 0.000 0.947 191 T HN 0.481 nan 8.240 nan 0.000 0.472 192 Y N 3.488 123.791 120.300 0.005 0.000 2.328 192 Y HA 0.591 5.130 4.550 -0.018 0.000 0.337 192 Y C -0.516 175.415 175.900 0.051 0.000 1.008 192 Y CA -0.833 57.285 58.100 0.030 0.000 1.129 192 Y CB 0.930 39.395 38.460 0.007 0.000 1.185 192 Y HN 0.440 nan 8.280 nan 0.000 0.476 193 V N 8.961 128.614 119.914 -0.435 0.000 2.435 193 V HA 0.440 4.549 4.120 -0.017 0.000 0.290 193 V C -0.644 175.139 176.094 -0.519 0.000 1.030 193 V CA -0.819 61.298 62.300 -0.304 0.000 0.881 193 V CB 1.349 33.072 31.823 -0.168 0.000 0.983 193 V HN 0.959 nan 8.190 nan 0.000 0.445 194 M N 8.326 127.787 119.600 -0.232 0.000 2.264 194 M HA 0.727 5.197 4.480 -0.017 0.000 0.352 194 M C -1.155 175.100 176.300 -0.074 0.000 1.173 194 M CA -0.419 54.813 55.300 -0.112 0.000 1.075 194 M CB 1.473 34.099 32.600 0.043 0.000 1.621 194 M HN 0.669 nan 8.290 nan 0.000 0.457 195 V N 2.270 122.165 119.914 -0.030 0.000 2.962 195 V HA 0.808 4.918 4.120 -0.017 0.000 0.313 195 V C 0.381 176.501 176.094 0.044 0.000 1.099 195 V CA -0.220 62.079 62.300 -0.002 0.000 0.971 195 V CB 1.027 32.846 31.823 -0.007 0.000 1.028 195 V HN 0.998 nan 8.190 nan 0.000 0.430 196 A N 1.844 124.692 122.820 0.048 0.000 2.014 196 A HA 0.510 4.819 4.320 -0.017 0.000 0.218 196 A C 1.827 179.480 177.584 0.114 0.000 1.163 196 A CA 1.630 53.720 52.037 0.088 0.000 0.652 196 A CB -1.120 17.918 19.000 0.063 0.000 0.808 196 A HN 2.867 nan 8.150 nan 0.000 0.449 197 G N -0.552 108.260 108.800 0.020 0.000 2.601 197 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.252 197 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.252 197 G C -0.962 173.881 174.900 -0.096 0.000 1.294 197 G CA 0.146 45.188 45.100 -0.097 0.000 0.912 197 G HN 0.436 nan 8.290 nan 0.000 0.574 198 P HA 0.149 nan 4.420 nan 0.000 0.245 198 P C 0.942 177.891 177.300 -0.585 0.000 1.206 198 P CA 1.218 63.976 63.100 -0.570 0.000 0.781 198 P CB -0.115 31.205 31.700 -0.634 0.000 0.994 199 S N -0.220 115.254 115.700 -0.377 0.000 2.601 199 S HA 0.366 4.825 4.470 -0.017 0.000 0.271 199 S C -0.033 174.369 174.600 -0.329 0.000 1.305 199 S CA -0.622 57.362 58.200 -0.361 0.000 1.022 199 S CB 0.136 63.234 63.200 -0.169 0.000 0.940 199 S HN -0.160 nan 8.310 nan 0.000 0.525 200 F N 1.073 120.978 119.950 -0.075 0.000 2.380 200 F HA 0.398 4.916 4.527 -0.015 0.000 0.325 200 F C 1.052 176.824 175.800 -0.047 0.000 1.136 200 F CA -0.939 57.026 58.000 -0.059 0.000 1.171 200 F CB 0.143 39.114 39.000 -0.049 0.000 1.230 200 F HN 0.544 nan 8.300 nan 0.000 0.554 201 E N -0.069 120.247 120.200 0.195 0.000 2.415 201 E HA 0.194 4.534 4.350 -0.017 0.000 0.262 201 E C 0.250 176.875 176.600 0.042 0.000 1.038 201 E CA -0.118 56.328 56.400 0.076 0.000 0.921 201 E CB 0.075 29.797 29.700 0.038 0.000 0.950 201 E HN 0.597 nan 8.360 nan 0.000 0.438 202 T N -1.880 112.684 114.554 0.016 0.000 2.824 202 T HA 0.204 4.544 4.350 -0.017 0.000 0.277 202 T C 1.228 175.891 174.700 -0.061 0.000 0.975 202 T CA -0.795 61.302 62.100 -0.004 0.000 0.966 202 T CB 0.702 69.584 68.868 0.024 0.000 1.054 202 T HN 0.119 nan 8.240 nan 0.000 0.533 203 V N 1.292 121.119 119.914 -0.146 0.000 2.295 203 V HA -0.108 4.002 4.120 -0.017 0.000 0.246 203 V C 3.154 179.155 176.094 -0.156 0.000 1.049 203 V CA 2.328 64.458 62.300 -0.283 0.000 1.024 203 V CB -1.667 29.681 31.823 -0.791 0.000 0.648 203 V HN 1.069 nan 8.190 nan 0.000 0.447 204 A N -0.384 122.408 122.820 -0.045 0.000 1.908 204 A HA -0.287 4.023 4.320 -0.017 0.000 0.218 204 A C 2.156 179.743 177.584 0.005 0.000 1.181 204 A CA 2.148 54.204 52.037 0.032 0.000 0.627 204 A CB -0.511 18.545 19.000 0.094 0.000 0.818 204 A HN 0.647 nan 8.150 nan 0.000 0.445 205 E N -1.051 119.148 120.200 -0.002 0.000 2.072 205 E HA -0.160 4.179 4.350 -0.017 0.000 0.191 205 E C 2.047 178.636 176.600 -0.018 0.000 0.985 205 E CA 1.190 57.589 56.400 -0.001 0.000 0.801 205 E CB -0.352 29.352 29.700 0.006 0.000 0.750 205 E HN 0.677 nan 8.360 nan 0.000 0.452 206 C N 0.814 120.091 119.300 -0.040 0.000 2.429 206 C HA -0.078 4.371 4.460 -0.017 0.000 0.277 206 C C 2.481 177.441 174.990 -0.050 0.000 1.262 206 C CA 0.339 59.325 59.018 -0.053 0.000 1.733 206 C CB -0.782 26.911 27.740 -0.080 0.000 2.010 206 C HN 0.384 nan 8.230 nan 0.000 0.483 207 R N 0.637 121.109 120.500 -0.047 0.000 2.091 207 R HA -0.099 4.231 4.340 -0.017 0.000 0.238 207 R C 2.102 178.391 176.300 -0.018 0.000 1.136 207 R CA 1.115 57.196 56.100 -0.032 0.000 0.959 207 R CB -1.353 28.938 30.300 -0.015 0.000 0.856 207 R HN 0.451 nan 8.270 nan 0.000 0.437 208 V N 2.013 121.923 119.914 -0.007 0.000 2.233 208 V HA -0.248 3.862 4.120 -0.017 0.000 0.247 208 V C 2.598 178.692 176.094 -0.001 0.000 1.050 208 V CA 1.795 64.097 62.300 0.003 0.000 1.010 208 V CB -0.585 31.245 31.823 0.012 0.000 0.637 208 V HN 0.219 nan 8.190 nan 0.000 0.444 209 L N -0.746 120.470 121.223 -0.012 0.000 2.079 209 L HA -0.281 4.049 4.340 -0.017 0.000 0.210 209 L C 2.642 179.494 176.870 -0.031 0.000 1.081 209 L CA 1.722 56.549 54.840 -0.022 0.000 0.752 209 L CB -0.666 41.370 42.059 -0.040 0.000 0.896 209 L HN 0.422 nan 8.230 nan 0.000 0.433 210 Q N 0.179 119.955 119.800 -0.040 0.000 2.020 210 Q HA -0.216 4.114 4.340 -0.017 0.000 0.202 210 Q C 2.242 178.222 176.000 -0.033 0.000 0.982 210 Q CA 1.546 57.319 55.803 -0.050 0.000 0.838 210 Q CB 0.039 28.744 28.738 -0.056 0.000 0.899 210 Q HN 0.385 nan 8.270 nan 0.000 0.423 211 K N 0.234 120.623 120.400 -0.018 0.000 2.280 211 K HA -0.079 4.231 4.320 -0.017 0.000 0.202 211 K C 1.747 178.350 176.600 0.005 0.000 1.047 211 K CA 0.622 56.905 56.287 -0.007 0.000 0.942 211 K CB 0.065 32.565 32.500 -0.000 0.000 0.739 211 K HN 0.225 nan 8.250 nan 0.000 0.457 212 L N -0.643 120.586 121.223 0.011 0.000 2.492 212 L HA 0.037 4.367 4.340 -0.017 0.000 0.223 212 L C 1.105 177.992 176.870 0.028 0.000 1.132 212 L CA 0.586 55.445 54.840 0.032 0.000 0.850 212 L CB -0.068 42.021 42.059 0.050 0.000 0.966 212 L HN 0.445 nan 8.230 nan 0.000 0.454 213 G N 0.029 108.831 108.800 0.004 0.000 2.131 213 G HA2 -0.200 3.750 3.960 -0.017 0.000 0.223 213 G HA3 -0.200 3.750 3.960 -0.017 0.000 0.223 213 G C 0.277 175.172 174.900 -0.009 0.000 0.990 213 G CA -0.032 45.067 45.100 -0.002 0.000 0.671 213 G HN 0.466 nan 8.290 nan 0.000 0.521 214 A N -0.421 122.386 122.820 -0.022 0.000 2.304 214 A HA 0.692 5.001 4.320 -0.017 0.000 0.271 214 A C 0.915 178.458 177.584 -0.069 0.000 1.091 214 A CA 0.467 52.485 52.037 -0.032 0.000 0.812 214 A CB 0.592 19.562 19.000 -0.051 0.000 1.056 214 A HN 0.141 nan 8.150 nan 0.000 0.489 215 D N -0.358 120.013 120.400 -0.050 0.000 2.455 215 D HA 0.351 4.981 4.640 -0.017 0.000 0.228 215 D C 0.295 176.577 176.300 -0.029 0.000 1.070 215 D CA 1.191 55.117 54.000 -0.122 0.000 0.881 215 D CB 0.732 41.511 40.800 -0.034 0.000 1.087 215 D HN 0.667 nan 8.370 nan 0.000 0.498 216 A N 0.776 123.624 122.820 0.047 0.000 2.486 216 A HA 0.567 4.877 4.320 -0.017 0.000 0.300 216 A C -1.413 176.082 177.584 -0.149 0.000 1.048 216 A CA -0.576 51.501 52.037 0.067 0.000 0.696 216 A CB 2.459 21.608 19.000 0.248 0.000 1.278 216 A HN -0.068 nan 8.150 nan 0.000 0.405 217 V N 1.657 121.482 119.914 -0.148 0.000 2.540 217 V HA 0.885 4.995 4.120 -0.017 0.000 0.302 217 V C 0.266 176.248 176.094 -0.186 0.000 1.035 217 V CA 0.713 62.848 62.300 -0.276 0.000 0.873 217 V CB 1.505 33.251 31.823 -0.129 0.000 0.992 217 V HN 1.665 nan 8.190 nan 0.000 0.428 218 G N 4.346 112.945 108.800 -0.335 0.000 2.798 218 G HA2 0.573 4.523 3.960 -0.017 0.000 0.286 218 G HA3 0.573 4.523 3.960 -0.017 0.000 0.286 218 G C -0.635 174.353 174.900 0.146 0.000 1.389 218 G CA -0.714 44.445 45.100 0.099 0.000 0.894 218 G HN 0.648 nan 8.290 nan 0.000 0.488 219 M N 1.150 120.914 119.600 0.274 0.000 2.685 219 M HA 0.309 4.779 4.480 -0.017 0.000 0.355 219 M C 0.486 176.987 176.300 0.335 0.000 1.197 219 M CA -0.171 55.299 55.300 0.284 0.000 0.947 219 M CB 0.649 33.446 32.600 0.327 0.000 1.346 219 M HN 0.637 nan 8.290 nan 0.000 0.516 220 S N -3.307 112.587 115.700 0.324 0.000 3.070 220 S HA 0.627 5.087 4.470 -0.017 0.000 0.320 220 S C 0.584 175.245 174.600 0.101 0.000 1.215 220 S CA 0.176 58.491 58.200 0.193 0.000 0.956 220 S CB 1.394 64.702 63.200 0.180 0.000 1.337 220 S HN 0.207 nan 8.310 nan 0.000 0.639 221 T N 0.271 114.801 114.554 -0.039 0.000 12.724 221 T HA -0.280 4.060 4.350 -0.017 0.000 0.418 221 T C 1.393 176.038 174.700 -0.092 0.000 1.446 221 T CA 1.764 63.789 62.100 -0.124 0.000 2.382 221 T CB -2.267 66.414 68.868 -0.312 0.000 2.829 221 T HN 1.058 nan 8.240 nan 0.000 0.744 222 V N 3.009 122.882 119.914 -0.069 0.000 2.317 222 V HA -0.178 3.932 4.120 -0.017 0.000 0.251 222 V C -0.210 175.809 176.094 -0.126 0.000 1.065 222 V CA 2.801 65.004 62.300 -0.162 0.000 1.049 222 V CB -1.578 30.055 31.823 -0.318 0.000 0.651 222 V HN 0.461 nan 8.190 nan 0.000 0.450 223 P HA -0.109 nan 4.420 nan 0.000 0.216 223 P C 1.548 178.798 177.300 -0.083 0.000 1.153 223 P CA 1.239 64.289 63.100 -0.083 0.000 0.848 223 P CB 0.021 31.676 31.700 -0.075 0.000 0.787 224 E N -0.702 119.444 120.200 -0.089 0.000 2.077 224 E HA -0.119 4.221 4.350 -0.017 0.000 0.193 224 E C 1.987 178.541 176.600 -0.078 0.000 0.989 224 E CA 0.963 57.308 56.400 -0.092 0.000 0.800 224 E CB -1.091 28.554 29.700 -0.092 0.000 0.746 224 E HN -0.009 nan 8.360 nan 0.000 0.452 225 V N 0.934 120.808 119.914 -0.066 0.000 2.295 225 V HA -0.261 3.848 4.120 -0.017 0.000 0.246 225 V C 2.152 178.214 176.094 -0.054 0.000 1.049 225 V CA 1.655 63.912 62.300 -0.072 0.000 1.024 225 V CB -0.424 31.381 31.823 -0.030 0.000 0.648 225 V HN 0.279 nan 8.190 nan 0.000 0.447 226 I N -0.362 120.197 120.570 -0.018 0.000 2.315 226 I HA -0.182 3.977 4.170 -0.017 0.000 0.248 226 I C 2.304 178.403 176.117 -0.030 0.000 1.117 226 I CA 1.120 62.418 61.300 -0.004 0.000 1.404 226 I CB -0.336 37.661 38.000 -0.004 0.000 1.071 226 I HN 0.154 nan 8.210 nan 0.000 0.419 227 V N 0.896 120.768 119.914 -0.070 0.000 2.453 227 V HA -0.221 3.889 4.120 -0.017 0.000 0.247 227 V C 2.688 178.732 176.094 -0.083 0.000 1.048 227 V CA 1.714 63.954 62.300 -0.101 0.000 1.049 227 V CB -0.963 30.765 31.823 -0.159 0.000 0.672 227 V HN 0.456 nan 8.190 nan 0.000 0.457 228 A N 0.395 123.168 122.820 -0.079 0.000 1.851 228 A HA -0.221 4.088 4.320 -0.017 0.000 0.216 228 A C 2.365 179.910 177.584 -0.064 0.000 1.195 228 A CA 1.745 53.740 52.037 -0.069 0.000 0.622 228 A CB -0.550 18.416 19.000 -0.056 0.000 0.831 228 A HN 0.377 nan 8.150 nan 0.000 0.444 229 R N -0.639 119.828 120.500 -0.054 0.000 2.103 229 R HA -0.178 4.152 4.340 -0.017 0.000 0.242 229 R C 2.135 178.426 176.300 -0.015 0.000 1.142 229 R CA 1.719 57.793 56.100 -0.043 0.000 0.960 229 R CB -1.427 28.846 30.300 -0.045 0.000 0.858 229 R HN 0.868 nan 8.270 nan 0.000 0.439 230 H N -0.432 118.582 119.070 -0.093 0.000 2.457 230 H HA -0.100 4.447 4.556 -0.016 0.000 0.297 230 H C 1.422 176.681 175.328 -0.115 0.000 1.092 230 H CA 1.441 57.436 56.048 -0.088 0.000 1.309 230 H CB 0.259 29.962 29.762 -0.098 0.000 1.382 230 H HN 0.155 nan 8.280 nan 0.000 0.535 231 C N -0.466 118.729 119.300 -0.176 0.000 2.533 231 C HA 0.202 4.652 4.460 -0.017 0.000 0.272 231 C C 1.979 176.803 174.990 -0.277 0.000 1.371 231 C CA 0.940 59.753 59.018 -0.342 0.000 1.758 231 C CB -0.200 27.307 27.740 -0.388 0.000 1.972 231 C HN 0.899 nan 8.230 nan 0.000 0.522 232 G N -0.563 108.152 108.800 -0.142 0.000 2.184 232 G HA2 -0.144 3.806 3.960 -0.017 0.000 0.206 232 G HA3 -0.144 3.806 3.960 -0.017 0.000 0.206 232 G C 0.033 174.919 174.900 -0.024 0.000 0.995 232 G CA -0.436 44.623 45.100 -0.070 0.000 0.651 232 G HN 0.307 nan 8.290 nan 0.000 0.511 233 L N 1.020 122.227 121.223 -0.026 0.000 2.483 233 L HA 0.268 4.598 4.340 -0.017 0.000 0.276 233 L C 1.360 178.228 176.870 -0.003 0.000 1.213 233 L CA 0.149 54.994 54.840 0.009 0.000 0.843 233 L CB 0.580 42.647 42.059 0.013 0.000 1.107 233 L HN 0.464 nan 8.230 nan 0.000 0.487 234 R N 1.727 122.235 120.500 0.014 0.000 2.490 234 R HA 0.485 4.815 4.340 -0.017 0.000 0.280 234 R C -1.313 174.999 176.300 0.019 0.000 1.077 234 R CA -0.417 55.693 56.100 0.017 0.000 1.065 234 R CB 0.975 31.294 30.300 0.031 0.000 1.003 234 R HN 0.407 nan 8.270 nan 0.000 0.470 235 V N 5.616 125.539 119.914 0.015 0.000 2.577 235 V HA 0.468 4.578 4.120 -0.017 0.000 0.303 235 V C -1.087 175.091 176.094 0.140 0.000 1.042 235 V CA -0.699 61.607 62.300 0.010 0.000 0.872 235 V CB 1.368 33.104 31.823 -0.146 0.000 0.998 235 V HN 0.717 nan 8.190 nan 0.000 0.423 236 F N 3.302 123.277 119.950 0.041 0.000 2.588 236 F HA 0.978 5.495 4.527 -0.016 0.000 0.310 236 F C 0.010 175.892 175.800 0.137 0.000 1.082 236 F CA -0.221 57.850 58.000 0.118 0.000 0.929 236 F CB 2.237 41.278 39.000 0.069 0.000 1.254 236 F HN 0.748 nan 8.300 nan 0.000 0.455 237 G N 3.112 111.342 108.800 -0.951 0.000 2.559 237 G HA2 0.624 4.574 3.960 -0.017 0.000 0.291 237 G HA3 0.624 4.574 3.960 -0.017 0.000 0.291 237 G C -2.210 172.396 174.900 -0.490 0.000 1.424 237 G CA -0.359 44.234 45.100 -0.846 0.000 0.786 237 G HN 1.159 nan 8.290 nan 0.000 0.485 238 F N -1.633 118.047 119.950 -0.449 0.000 2.713 238 F HA 0.864 5.381 4.527 -0.016 0.000 0.311 238 F C -0.552 175.155 175.800 -0.156 0.000 1.141 238 F CA -1.419 56.436 58.000 -0.242 0.000 0.939 238 F CB 1.325 40.247 39.000 -0.129 0.000 1.325 238 F HN 0.489 nan 8.300 nan 0.000 0.453 239 S N 1.585 117.350 115.700 0.108 0.000 2.503 239 S HA 0.672 5.132 4.470 -0.017 0.000 0.301 239 S C -1.444 173.252 174.600 0.160 0.000 1.087 239 S CA -0.596 57.649 58.200 0.074 0.000 1.042 239 S CB 1.780 65.068 63.200 0.146 0.000 1.043 239 S HN 0.798 nan 8.310 nan 0.000 0.489 240 L N 4.128 125.430 121.223 0.132 0.000 2.255 240 L HA 0.472 4.802 4.340 -0.017 0.000 0.289 240 L C -0.752 176.171 176.870 0.089 0.000 1.046 240 L CA -0.410 54.505 54.840 0.125 0.000 0.816 240 L CB 0.099 42.236 42.059 0.131 0.000 1.197 240 L HN 0.519 nan 8.230 nan 0.000 0.427 241 I N 5.630 126.235 120.570 0.058 0.000 2.460 241 I HA 0.014 4.174 4.170 -0.017 0.000 0.297 241 I C 1.518 177.666 176.117 0.052 0.000 1.139 241 I CA 0.374 61.716 61.300 0.070 0.000 1.340 241 I CB -0.364 37.677 38.000 0.069 0.000 1.444 241 I HN 0.789 nan 8.210 nan 0.000 0.557 242 T N 2.054 116.638 114.554 0.051 0.000 3.148 242 T HA 0.064 4.404 4.350 -0.017 0.000 0.253 242 T C 0.583 175.281 174.700 -0.003 0.000 1.134 242 T CA -0.092 62.024 62.100 0.026 0.000 1.051 242 T CB -0.115 68.772 68.868 0.032 0.000 0.959 242 T HN 0.688 nan 8.240 nan 0.000 0.525 243 N N -0.418 118.279 118.700 -0.005 0.000 3.265 243 N HA 0.172 4.902 4.740 -0.017 0.000 0.235 243 N C -2.156 173.339 175.510 -0.026 0.000 1.343 243 N CA -0.884 52.142 53.050 -0.040 0.000 0.904 243 N CB 1.292 39.712 38.487 -0.110 0.000 1.492 243 N HN 0.063 nan 8.380 nan 0.000 0.504 244 K N 1.197 121.574 120.400 -0.038 0.000 2.281 244 K HA 0.322 4.632 4.320 -0.017 0.000 0.272 244 K C 0.324 176.881 176.600 -0.071 0.000 1.048 244 K CA -0.816 55.453 56.287 -0.031 0.000 0.898 244 K CB 1.633 34.122 32.500 -0.018 0.000 1.128 244 K HN 0.485 nan 8.250 nan 0.000 0.460 245 V N 1.711 121.577 119.914 -0.079 0.000 2.901 245 V HA 0.083 4.193 4.120 -0.017 0.000 0.307 245 V C 0.485 176.520 176.094 -0.099 0.000 1.084 245 V CA -0.543 61.694 62.300 -0.104 0.000 1.184 245 V CB 0.053 31.824 31.823 -0.088 0.000 0.941 245 V HN 0.473 nan 8.190 nan 0.000 0.493 246 I N 6.124 126.628 120.570 -0.111 0.000 2.533 246 I HA 0.138 4.297 4.170 -0.017 0.000 0.284 246 I C 0.837 176.871 176.117 -0.138 0.000 1.109 246 I CA 0.168 61.399 61.300 -0.115 0.000 1.412 246 I CB 0.811 38.739 38.000 -0.121 0.000 1.396 246 I HN 0.745 nan 8.210 nan 0.000 0.543 247 M N 3.934 123.456 119.600 -0.130 0.000 2.308 247 M HA 0.140 4.610 4.480 -0.017 0.000 0.269 247 M C 0.188 176.389 176.300 -0.165 0.000 1.040 247 M CA 0.237 55.455 55.300 -0.138 0.000 1.024 247 M CB -0.301 32.243 32.600 -0.093 0.000 1.465 247 M HN 0.591 nan 8.290 nan 0.000 0.517 248 D N -1.602 118.697 120.400 -0.170 0.000 2.547 248 D HA 0.187 4.816 4.640 -0.017 0.000 0.231 248 D C -0.113 176.075 176.300 -0.186 0.000 1.099 248 D CA -0.472 53.449 54.000 -0.132 0.000 0.901 248 D CB 1.035 41.817 40.800 -0.030 0.000 1.478 248 D HN -0.009 nan 8.370 nan 0.000 0.471 249 Y N 0.051 120.346 120.300 -0.008 0.000 2.519 249 Y HA 0.010 4.549 4.550 -0.017 0.000 0.287 249 Y C 2.071 177.968 175.900 -0.006 0.000 1.128 249 Y CA 0.496 58.592 58.100 -0.006 0.000 1.282 249 Y CB 0.188 38.646 38.460 -0.004 0.000 1.027 249 Y HN 0.368 nan 8.280 nan 0.000 0.551 250 E N 0.317 120.590 120.200 0.122 0.000 2.072 250 E HA -0.112 4.228 4.350 -0.017 0.000 0.191 250 E C 1.095 177.716 176.600 0.036 0.000 0.985 250 E CA 0.658 57.099 56.400 0.069 0.000 0.801 250 E CB -0.382 29.347 29.700 0.049 0.000 0.750 250 E HN 0.059 nan 8.360 nan 0.000 0.452 251 S N 0.018 115.725 115.700 0.012 0.000 2.573 251 S HA -0.062 4.398 4.470 -0.017 0.000 0.297 251 S C 0.172 174.771 174.600 -0.001 0.000 1.280 251 S CA 0.008 58.204 58.200 -0.005 0.000 1.061 251 S CB 0.095 63.277 63.200 -0.030 0.000 0.812 251 S HN 0.200 nan 8.310 nan 0.000 0.500 252 L N 4.825 126.048 121.223 -0.001 0.000 2.825 252 L HA 0.482 4.812 4.340 -0.017 0.000 0.236 252 L C 0.233 177.100 176.870 -0.006 0.000 1.301 252 L CA -0.032 54.810 54.840 0.002 0.000 0.977 252 L CB 0.037 42.100 42.059 0.007 0.000 1.300 252 L HN 0.694 nan 8.230 nan 0.000 0.486 253 E N 0.780 120.970 120.200 -0.017 0.000 2.383 253 E HA 0.523 4.863 4.350 -0.017 0.000 0.275 253 E C -1.172 175.407 176.600 -0.035 0.000 0.918 253 E CA -0.950 55.435 56.400 -0.025 0.000 0.764 253 E CB 2.995 32.676 29.700 -0.032 0.000 1.252 253 E HN 0.120 nan 8.360 nan 0.000 0.449 254 K N 0.612 120.990 120.400 -0.037 0.000 2.371 254 K HA 0.600 4.910 4.320 -0.017 0.000 0.251 254 K C -1.070 175.476 176.600 -0.090 0.000 0.934 254 K CA -0.799 55.461 56.287 -0.045 0.000 0.798 254 K CB 2.142 34.639 32.500 -0.004 0.000 1.204 254 K HN 0.493 nan 8.250 nan 0.000 0.427 255 A N 2.660 125.374 122.820 -0.177 0.000 2.454 255 A HA 0.257 4.567 4.320 -0.017 0.000 0.260 255 A C -0.513 176.912 177.584 -0.265 0.000 1.106 255 A CA -0.179 51.628 52.037 -0.383 0.000 0.780 255 A CB -0.556 17.963 19.000 -0.802 0.000 1.044 255 A HN 0.879 nan 8.150 nan 0.000 0.498 256 N N 0.056 118.672 118.700 -0.140 0.000 2.277 256 N HA 0.331 5.061 4.740 -0.017 0.000 0.286 256 N C 0.003 175.621 175.510 0.180 0.000 1.140 256 N CA -0.759 52.359 53.050 0.114 0.000 0.799 256 N CB 0.771 39.305 38.487 0.078 0.000 1.596 256 N HN 0.503 nan 8.380 nan 0.000 0.473 257 H N 0.343 119.529 119.070 0.193 0.000 2.426 257 H HA -0.081 4.466 4.556 -0.016 0.000 0.298 257 H C 0.921 176.290 175.328 0.068 0.000 1.107 257 H CA 1.960 58.094 56.048 0.142 0.000 1.298 257 H CB 0.336 30.155 29.762 0.095 0.000 1.377 257 H HN 0.615 nan 8.280 nan 0.000 0.519 258 E N 0.454 120.676 120.200 0.037 0.000 2.038 258 E HA -0.198 4.142 4.350 -0.017 0.000 0.195 258 E C 2.165 178.726 176.600 -0.066 0.000 1.000 258 E CA 1.157 57.532 56.400 -0.042 0.000 0.803 258 E CB -0.251 29.452 29.700 0.005 0.000 0.750 258 E HN 0.618 nan 8.360 nan 0.000 0.448 259 E N 1.013 121.191 120.200 -0.037 0.000 2.110 259 E HA -0.118 4.222 4.350 -0.017 0.000 0.193 259 E C 2.242 178.812 176.600 -0.049 0.000 0.988 259 E CA 0.628 57.003 56.400 -0.043 0.000 0.804 259 E CB 0.093 29.764 29.700 -0.047 0.000 0.745 259 E HN 0.043 nan 8.360 nan 0.000 0.458 260 V N 1.534 121.419 119.914 -0.049 0.000 2.295 260 V HA -0.274 3.836 4.120 -0.017 0.000 0.246 260 V C 2.682 178.740 176.094 -0.060 0.000 1.049 260 V CA 1.563 63.847 62.300 -0.026 0.000 1.024 260 V CB -0.562 31.296 31.823 0.057 0.000 0.648 260 V HN 0.256 nan 8.190 nan 0.000 0.447 261 L N 0.085 121.212 121.223 -0.160 0.000 2.083 261 L HA -0.158 4.172 4.340 -0.017 0.000 0.209 261 L C 2.767 179.593 176.870 -0.073 0.000 1.083 261 L CA 1.493 56.241 54.840 -0.153 0.000 0.752 261 L CB -0.923 40.980 42.059 -0.259 0.000 0.899 261 L HN 0.363 nan 8.230 nan 0.000 0.433 262 A N 0.382 123.163 122.820 -0.064 0.000 1.865 262 A HA -0.224 4.085 4.320 -0.017 0.000 0.217 262 A C 2.561 180.135 177.584 -0.015 0.000 1.191 262 A CA 2.022 54.039 52.037 -0.034 0.000 0.623 262 A CB -0.823 18.159 19.000 -0.030 0.000 0.826 262 A HN 0.402 nan 8.150 nan 0.000 0.444 263 A N -0.659 122.154 122.820 -0.012 0.000 1.933 263 A HA 0.128 4.438 4.320 -0.017 0.000 0.218 263 A C 2.404 179.999 177.584 0.019 0.000 1.175 263 A CA 1.889 53.930 52.037 0.006 0.000 0.628 263 A CB -1.389 17.616 19.000 0.009 0.000 0.814 263 A HN 0.819 nan 8.150 nan 0.000 0.444 264 G N -0.293 108.515 108.800 0.013 0.000 2.448 264 G HA2 -0.258 3.691 3.960 -0.017 0.000 0.219 264 G HA3 -0.258 3.691 3.960 -0.017 0.000 0.219 264 G C 1.600 176.516 174.900 0.027 0.000 1.127 264 G CA 1.506 46.622 45.100 0.027 0.000 0.766 264 G HN 0.567 nan 8.290 nan 0.000 0.552 265 K N -0.144 120.264 120.400 0.013 0.000 2.076 265 K HA 0.104 4.414 4.320 -0.017 0.000 0.204 265 K C 2.458 179.071 176.600 0.021 0.000 1.051 265 K CA 0.940 57.235 56.287 0.014 0.000 0.949 265 K CB -0.248 32.253 32.500 0.002 0.000 0.726 265 K HN 0.196 nan 8.250 nan 0.000 0.443 266 Q N 0.316 120.129 119.800 0.020 0.000 1.916 266 Q HA 0.134 4.464 4.340 -0.017 0.000 0.203 266 Q C 1.718 177.740 176.000 0.036 0.000 0.983 266 Q CA 2.242 58.059 55.803 0.023 0.000 0.846 266 Q CB -0.787 27.962 28.738 0.019 0.000 0.909 266 Q HN 0.372 nan 8.270 nan 0.000 0.427 267 A N 0.238 123.085 122.820 0.046 0.000 2.263 267 A HA 0.196 4.505 4.320 -0.017 0.000 0.205 267 A C 1.680 179.314 177.584 0.083 0.000 1.226 267 A CA 0.990 53.067 52.037 0.065 0.000 0.810 267 A CB -1.046 17.997 19.000 0.072 0.000 0.784 267 A HN 0.400 nan 8.150 nan 0.000 0.486 268 A N 0.893 123.753 122.820 0.068 0.000 1.953 268 A HA -0.300 4.010 4.320 -0.017 0.000 0.212 268 A C 1.997 179.636 177.584 0.092 0.000 1.250 268 A CA 2.231 54.313 52.037 0.074 0.000 0.726 268 A CB -0.974 18.058 19.000 0.052 0.000 0.837 268 A HN 0.676 nan 8.150 nan 0.000 0.481 269 Q N 0.080 119.924 119.800 0.074 0.000 2.443 269 Q HA -0.122 4.207 4.340 -0.017 0.000 0.213 269 Q C 1.562 177.620 176.000 0.097 0.000 0.982 269 Q CA 1.976 57.826 55.803 0.079 0.000 0.894 269 Q CB -0.538 28.233 28.738 0.055 0.000 0.947 269 Q HN 0.777 nan 8.270 nan 0.000 0.480 270 K N 0.135 120.596 120.400 0.102 0.000 2.097 270 K HA -0.092 4.218 4.320 -0.017 0.000 0.205 270 K C 1.466 178.180 176.600 0.190 0.000 1.050 270 K CA 0.940 57.297 56.287 0.117 0.000 0.938 270 K CB 0.009 32.576 32.500 0.110 0.000 0.718 270 K HN 0.233 nan 8.250 nan 0.000 0.442 271 L N 1.371 122.723 121.223 0.215 0.000 2.044 271 L HA -0.105 4.225 4.340 -0.017 0.000 0.205 271 L C 2.060 179.119 176.870 0.315 0.000 1.075 271 L CA 1.570 56.596 54.840 0.310 0.000 0.747 271 L CB -0.387 41.900 42.059 0.380 0.000 0.903 271 L HN 0.175 nan 8.230 nan 0.000 0.435 272 E N -0.637 119.698 120.200 0.226 0.000 2.070 272 E HA -0.310 4.030 4.350 -0.017 0.000 0.197 272 E C 2.165 178.868 176.600 0.172 0.000 1.004 272 E CA 1.558 58.066 56.400 0.179 0.000 0.805 272 E CB -0.220 29.553 29.700 0.122 0.000 0.744 272 E HN 0.565 nan 8.360 nan 0.000 0.451 273 Q N 0.266 120.165 119.800 0.166 0.000 1.985 273 Q HA -0.204 4.126 4.340 -0.017 0.000 0.207 273 Q C 2.092 178.225 176.000 0.221 0.000 0.996 273 Q CA 1.725 57.618 55.803 0.151 0.000 0.851 273 Q CB -0.452 28.355 28.738 0.115 0.000 0.921 273 Q HN 0.318 nan 8.270 nan 0.000 0.418 274 F N 0.801 120.800 119.950 0.082 0.000 2.085 274 F HA -0.339 4.178 4.527 -0.017 0.000 0.299 274 F C 2.063 177.919 175.800 0.093 0.000 1.096 274 F CA 1.064 59.116 58.000 0.087 0.000 1.227 274 F CB 0.077 39.128 39.000 0.085 0.000 0.983 274 F HN -0.095 nan 8.300 nan 0.000 0.482 275 V N -0.936 119.047 119.914 0.116 0.000 2.307 275 V HA -0.300 3.810 4.120 -0.017 0.000 0.245 275 V C 2.443 178.561 176.094 0.039 0.000 1.045 275 V CA 1.958 64.297 62.300 0.066 0.000 1.024 275 V CB -0.847 31.105 31.823 0.215 0.000 0.651 275 V HN 0.449 nan 8.190 nan 0.000 0.449 276 S N -0.249 115.496 115.700 0.076 0.000 2.370 276 S HA -0.169 4.291 4.470 -0.017 0.000 0.226 276 S C 1.884 176.506 174.600 0.037 0.000 1.033 276 S CA 1.909 60.143 58.200 0.058 0.000 1.011 276 S CB -0.373 62.868 63.200 0.069 0.000 0.852 276 S HN 0.525 nan 8.310 nan 0.000 0.457 277 I N 0.830 121.429 120.570 0.048 0.000 2.202 277 I HA -0.116 4.044 4.170 -0.017 0.000 0.242 277 I C 2.175 178.283 176.117 -0.015 0.000 1.091 277 I CA 0.637 61.960 61.300 0.038 0.000 1.368 277 I CB -0.411 37.643 38.000 0.090 0.000 1.058 277 I HN 0.278 nan 8.210 nan 0.000 0.410 278 L N 0.480 121.648 121.223 -0.091 0.000 2.261 278 L HA -0.198 4.132 4.340 -0.017 0.000 0.216 278 L C 2.418 179.205 176.870 -0.137 0.000 1.114 278 L CA 1.690 56.408 54.840 -0.204 0.000 0.777 278 L CB -0.665 41.120 42.059 -0.456 0.000 0.910 278 L HN 0.224 nan 8.230 nan 0.000 0.440 279 M N -1.283 118.279 119.600 -0.064 0.000 2.106 279 M HA -0.201 4.269 4.480 -0.017 0.000 0.259 279 M C 2.340 178.625 176.300 -0.025 0.000 1.068 279 M CA 1.851 57.133 55.300 -0.029 0.000 1.100 279 M CB -1.536 31.069 32.600 0.008 0.000 1.351 279 M HN 0.359 nan 8.290 nan 0.000 0.404 280 A N -0.532 122.276 122.820 -0.019 0.000 2.019 280 A HA -0.073 4.236 4.320 -0.017 0.000 0.219 280 A C 2.301 179.869 177.584 -0.027 0.000 1.164 280 A CA 1.738 53.768 52.037 -0.011 0.000 0.644 280 A CB -0.633 18.365 19.000 -0.003 0.000 0.805 280 A HN 0.519 nan 8.150 nan 0.000 0.449 281 S N -0.520 115.147 115.700 -0.056 0.000 2.561 281 S HA 0.208 4.668 4.470 -0.017 0.000 0.225 281 S C 0.518 175.071 174.600 -0.077 0.000 0.977 281 S CA 0.034 58.190 58.200 -0.072 0.000 0.926 281 S CB -0.288 62.843 63.200 -0.115 0.000 0.769 281 S HN 0.494 nan 8.310 nan 0.000 0.533 282 I N 2.680 123.211 120.570 -0.064 0.000 2.342 282 I HA 0.263 4.422 4.170 -0.017 0.000 0.291 282 I C -2.199 173.907 176.117 -0.019 0.000 1.010 282 I CA -2.523 58.749 61.300 -0.047 0.000 1.308 282 I CB 1.020 38.998 38.000 -0.035 0.000 1.400 282 I HN -0.105 nan 8.210 nan 0.000 0.488 283 P HA 0.121 nan 4.420 nan 0.000 0.278 283 P C -1.013 176.292 177.300 0.009 0.000 1.270 283 P CA 0.033 63.133 63.100 0.000 0.000 0.800 283 P CB 0.430 32.131 31.700 0.002 0.000 1.142 284 L N 0.000 121.232 121.223 0.015 0.000 2.949 284 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 284 L CA 0.000 54.853 54.840 0.022 0.000 0.813 284 L CB 0.000 42.075 42.059 0.028 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502