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 1wvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKXGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.033 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.844 31.823 0.036 0.000 1.184 2 L N 3.394 124.568 121.223 -0.083 0.000 2.395 2 L HA 0.661 5.001 4.340 0.001 0.000 0.269 2 L C 1.033 177.845 176.870 -0.097 0.000 1.133 2 L CA 0.638 55.294 54.840 -0.308 0.000 0.812 2 L CB 1.651 43.060 42.059 -1.082 0.000 1.125 2 L HN 0.969 nan 8.230 nan 0.000 0.452 3 S N 0.950 116.589 115.700 -0.102 0.000 2.600 3 S HA 0.161 4.632 4.470 0.001 0.000 0.265 3 S C 0.910 175.578 174.600 0.113 0.000 1.325 3 S CA -0.543 57.670 58.200 0.020 0.000 1.002 3 S CB 0.778 63.973 63.200 -0.009 0.000 0.921 3 S HN 0.596 nan 8.310 nan 0.000 0.554 4 E N 1.862 122.169 120.200 0.179 0.000 2.160 4 E HA -0.070 4.280 4.350 0.001 0.000 0.195 4 E C 2.090 178.787 176.600 0.162 0.000 0.991 4 E CA 1.426 57.963 56.400 0.228 0.000 0.810 4 E CB -1.084 28.699 29.700 0.138 0.000 0.742 4 E HN 0.900 nan 8.360 nan 0.000 0.466 5 G N 1.171 110.018 108.800 0.078 0.000 2.418 5 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 5 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 5 G C 1.480 176.396 174.900 0.028 0.000 1.158 5 G CA 0.672 45.797 45.100 0.043 0.000 0.771 5 G HN 0.294 nan 8.290 nan 0.000 0.545 6 E N -0.340 119.841 120.200 -0.031 0.000 2.072 6 E HA -0.118 4.232 4.350 0.001 0.000 0.191 6 E C 2.206 178.756 176.600 -0.083 0.000 0.985 6 E CA 0.687 57.017 56.400 -0.116 0.000 0.801 6 E CB -0.224 29.323 29.700 -0.254 0.000 0.750 6 E HN 0.701 nan 8.360 nan 0.000 0.452 7 W N 1.384 122.700 121.300 0.027 0.000 2.338 7 W HA -0.214 4.447 4.660 0.001 0.000 0.304 7 W C 2.543 179.087 176.519 0.041 0.000 1.212 7 W CA 0.339 57.701 57.345 0.028 0.000 1.264 7 W CB 0.002 29.469 29.460 0.013 0.000 1.142 7 W HN 0.077 nan 8.180 nan 0.000 0.512 8 Q N 0.192 120.146 119.800 0.257 0.000 2.119 8 Q HA -0.125 4.215 4.340 0.001 0.000 0.201 8 Q C 2.212 178.313 176.000 0.169 0.000 0.972 8 Q CA 1.264 57.174 55.803 0.179 0.000 0.847 8 Q CB -1.004 27.800 28.738 0.111 0.000 0.903 8 Q HN 0.460 nan 8.270 nan 0.000 0.433 9 L N -0.358 120.941 121.223 0.126 0.000 2.083 9 L HA -0.169 4.172 4.340 0.001 0.000 0.209 9 L C 2.376 179.373 176.870 0.212 0.000 1.083 9 L CA 0.761 55.682 54.840 0.135 0.000 0.752 9 L CB -0.536 41.562 42.059 0.065 0.000 0.899 9 L HN 0.025 nan 8.230 nan 0.000 0.433 10 V N 0.046 120.083 119.914 0.205 0.000 2.307 10 V HA -0.262 3.859 4.120 0.001 0.000 0.245 10 V C 2.305 178.578 176.094 0.298 0.000 1.045 10 V CA 1.610 64.062 62.300 0.252 0.000 1.024 10 V CB -0.325 31.647 31.823 0.249 0.000 0.651 10 V HN 0.350 nan 8.190 nan 0.000 0.449 11 L N -0.673 120.721 121.223 0.284 0.000 2.217 11 L HA -0.148 4.193 4.340 0.001 0.000 0.211 11 L C 2.550 179.566 176.870 0.243 0.000 1.107 11 L CA 1.506 56.500 54.840 0.256 0.000 0.783 11 L CB -0.863 41.309 42.059 0.189 0.000 0.919 11 L HN 0.492 nan 8.230 nan 0.000 0.442 12 H N 0.060 119.211 119.070 0.136 0.000 2.389 12 H HA -0.105 4.452 4.556 0.001 0.000 0.299 12 H C 2.188 177.553 175.328 0.061 0.000 1.081 12 H CA 1.631 57.730 56.048 0.085 0.000 1.345 12 H CB 0.471 30.275 29.762 0.070 0.000 1.393 12 H HN 0.108 nan 8.280 nan 0.000 0.520 13 V N 0.546 120.533 119.914 0.123 0.000 2.427 13 V HA -0.241 3.880 4.120 0.001 0.000 0.248 13 V C 2.419 178.454 176.094 -0.098 0.000 1.051 13 V CA 1.534 63.831 62.300 -0.006 0.000 1.048 13 V CB -0.700 31.235 31.823 0.188 0.000 0.666 13 V HN 0.586 nan 8.190 nan 0.000 0.456 14 W N 0.556 121.793 121.300 -0.105 0.000 2.342 14 W HA -0.230 4.431 4.660 0.001 0.000 0.297 14 W C 2.450 178.864 176.519 -0.176 0.000 1.213 14 W CA 1.695 58.961 57.345 -0.131 0.000 1.251 14 W CB -0.127 29.299 29.460 -0.057 0.000 1.136 14 W HN 0.333 nan 8.180 nan 0.000 0.526 15 A N 0.588 123.354 122.820 -0.090 0.000 1.972 15 A HA -0.232 4.088 4.320 0.001 0.000 0.219 15 A C 1.934 179.340 177.584 -0.297 0.000 1.169 15 A CA 1.873 53.809 52.037 -0.170 0.000 0.635 15 A CB -0.605 18.321 19.000 -0.123 0.000 0.810 15 A HN 0.328 nan 8.150 nan 0.000 0.446 16 K N -0.474 119.684 120.400 -0.405 0.000 2.057 16 K HA -0.043 4.277 4.320 0.001 0.000 0.206 16 K C 1.814 178.099 176.600 -0.524 0.000 1.050 16 K CA 1.300 57.322 56.287 -0.442 0.000 0.935 16 K CB -0.411 31.671 32.500 -0.696 0.000 0.715 16 K HN 0.283 nan 8.250 nan 0.000 0.439 17 V N 2.248 121.645 119.914 -0.861 0.000 2.332 17 V HA -0.253 3.868 4.120 0.001 0.000 0.248 17 V C 1.854 177.428 176.094 -0.865 0.000 1.055 17 V CA 1.851 63.331 62.300 -1.366 0.000 1.038 17 V CB -0.469 30.302 31.823 -1.753 0.000 0.651 17 V HN 0.347 nan 8.190 nan 0.000 0.450 18 E N -0.035 119.804 120.200 -0.602 0.000 2.418 18 E HA -0.036 4.315 4.350 0.001 0.000 0.197 18 E C 2.084 178.572 176.600 -0.187 0.000 1.026 18 E CA 0.793 57.004 56.400 -0.315 0.000 0.862 18 E CB -0.188 29.400 29.700 -0.186 0.000 0.799 18 E HN 0.622 nan 8.360 nan 0.000 0.518 19 A N 1.220 123.932 122.820 -0.180 0.000 2.206 19 A HA -0.084 4.237 4.320 0.001 0.000 0.211 19 A C 0.722 178.292 177.584 -0.024 0.000 1.158 19 A CA 0.743 52.734 52.037 -0.076 0.000 0.761 19 A CB 0.331 19.303 19.000 -0.048 0.000 0.801 19 A HN 0.093 nan 8.150 nan 0.000 0.473 20 D N -1.629 118.762 120.400 -0.014 0.000 3.036 20 D HA 0.101 4.742 4.640 0.001 0.000 0.244 20 D C 0.358 176.707 176.300 0.082 0.000 1.337 20 D CA -0.048 53.988 54.000 0.061 0.000 0.829 20 D CB 0.193 41.054 40.800 0.102 0.000 1.478 20 D HN -0.123 nan 8.370 nan 0.000 0.570 21 V N 2.044 121.936 119.914 -0.036 0.000 2.453 21 V HA -0.013 4.108 4.120 0.001 0.000 0.247 21 V C 2.118 178.207 176.094 -0.008 0.000 1.048 21 V CA 2.463 64.719 62.300 -0.073 0.000 1.049 21 V CB -0.164 31.612 31.823 -0.079 0.000 0.672 21 V HN 0.510 nan 8.190 nan 0.000 0.457 22 A N -0.018 122.802 122.820 -0.001 0.000 1.898 22 A HA -0.007 4.313 4.320 0.001 0.000 0.216 22 A C 2.335 179.906 177.584 -0.021 0.000 1.181 22 A CA 1.839 53.870 52.037 -0.010 0.000 0.620 22 A CB -1.320 17.672 19.000 -0.013 0.000 0.819 22 A HN 0.613 nan 8.150 nan 0.000 0.442 23 G N -1.305 107.485 108.800 -0.017 0.000 2.404 23 G HA2 -0.182 3.778 3.960 0.001 0.000 0.215 23 G HA3 -0.182 3.778 3.960 0.001 0.000 0.215 23 G C 1.380 176.225 174.900 -0.092 0.000 1.174 23 G CA 1.216 46.275 45.100 -0.069 0.000 0.780 23 G HN 0.661 nan 8.290 nan 0.000 0.537 24 H N 0.247 119.240 119.070 -0.128 0.000 2.352 24 H HA -0.002 4.555 4.556 0.001 0.000 0.299 24 H C 2.825 178.079 175.328 -0.123 0.000 1.097 24 H CA 1.563 57.524 56.048 -0.145 0.000 1.311 24 H CB -0.344 29.298 29.762 -0.200 0.000 1.377 24 H HN 0.358 nan 8.280 nan 0.000 0.504 25 G N -0.267 108.548 108.800 0.026 0.000 2.402 25 G HA2 -0.288 3.672 3.960 0.001 0.000 0.216 25 G HA3 -0.288 3.672 3.960 0.001 0.000 0.216 25 G C 1.581 176.434 174.900 -0.080 0.000 1.162 25 G CA 0.675 45.764 45.100 -0.018 0.000 0.777 25 G HN 0.406 nan 8.290 nan 0.000 0.539 26 Q N 0.001 119.745 119.800 -0.092 0.000 2.084 26 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 26 Q C 2.002 177.917 176.000 -0.142 0.000 0.978 26 Q CA 1.579 57.301 55.803 -0.135 0.000 0.844 26 Q CB -0.087 28.581 28.738 -0.117 0.000 0.898 26 Q HN 0.323 nan 8.270 nan 0.000 0.426 27 D N 0.302 120.630 120.400 -0.120 0.000 2.149 27 D HA -0.151 4.489 4.640 0.001 0.000 0.198 27 D C 1.802 178.040 176.300 -0.105 0.000 0.990 27 D CA 1.025 54.957 54.000 -0.114 0.000 0.839 27 D CB -0.142 40.580 40.800 -0.130 0.000 0.948 27 D HN 0.347 nan 8.370 nan 0.000 0.460 28 I N 0.218 120.732 120.570 -0.094 0.000 2.252 28 I HA -0.213 3.958 4.170 0.001 0.000 0.245 28 I C 2.301 178.298 176.117 -0.200 0.000 1.102 28 I CA 0.613 61.863 61.300 -0.084 0.000 1.385 28 I CB -0.074 37.908 38.000 -0.030 0.000 1.064 28 I HN -0.026 nan 8.210 nan 0.000 0.414 29 L N 0.219 121.263 121.223 -0.299 0.000 2.093 29 L HA -0.203 4.137 4.340 0.001 0.000 0.208 29 L C 2.481 178.941 176.870 -0.683 0.000 1.085 29 L CA 1.380 55.841 54.840 -0.633 0.000 0.755 29 L CB -0.418 41.288 42.059 -0.588 0.000 0.904 29 L HN 0.203 nan 8.230 nan 0.000 0.435 30 I N -0.374 120.003 120.570 -0.321 0.000 2.226 30 I HA -0.307 3.864 4.170 0.001 0.000 0.245 30 I C 2.816 178.842 176.117 -0.153 0.000 1.100 30 I CA 1.120 62.322 61.300 -0.164 0.000 1.374 30 I CB -0.230 37.708 38.000 -0.103 0.000 1.057 30 I HN 0.222 nan 8.210 nan 0.000 0.413 31 R N 1.294 121.698 120.500 -0.160 0.000 2.081 31 R HA -0.201 4.139 4.340 0.001 0.000 0.235 31 R C 2.186 178.409 176.300 -0.128 0.000 1.131 31 R CA 1.547 57.564 56.100 -0.139 0.000 0.960 31 R CB -0.683 29.555 30.300 -0.104 0.000 0.856 31 R HN 0.252 nan 8.270 nan 0.000 0.436 32 L N -0.341 120.780 121.223 -0.169 0.000 2.017 32 L HA -0.069 4.272 4.340 0.001 0.000 0.208 32 L C 1.716 178.601 176.870 0.025 0.000 1.073 32 L CA 1.822 56.617 54.840 -0.074 0.000 0.745 32 L CB -0.584 41.324 42.059 -0.251 0.000 0.894 32 L HN 0.163 nan 8.230 nan 0.000 0.432 33 F N 0.005 119.944 119.950 -0.019 0.000 2.293 33 F HA -0.023 4.504 4.527 0.000 0.000 0.297 33 F C 2.517 178.272 175.800 -0.076 0.000 1.089 33 F CA 1.123 59.102 58.000 -0.035 0.000 1.377 33 F CB -0.977 37.983 39.000 -0.065 0.000 1.051 33 F HN 0.168 nan 8.300 nan 0.000 0.511 34 K N 0.466 120.904 120.400 0.063 0.000 2.062 34 K HA -0.111 4.209 4.320 0.001 0.000 0.205 34 K C 2.132 178.647 176.600 -0.141 0.000 1.051 34 K CA 1.543 57.807 56.287 -0.038 0.000 0.941 34 K CB -0.102 32.358 32.500 -0.066 0.000 0.719 34 K HN 0.291 nan 8.250 nan 0.000 0.440 35 S N -0.511 115.038 115.700 -0.252 0.000 2.496 35 S HA -0.024 4.446 4.470 0.001 0.000 0.224 35 S C 0.382 174.448 174.600 -0.889 0.000 0.996 35 S CA -0.012 57.863 58.200 -0.541 0.000 0.927 35 S CB -0.107 62.725 63.200 -0.614 0.000 0.774 35 S HN 0.303 nan 8.310 nan 0.000 0.524 36 H N 0.633 119.582 119.070 -0.201 0.000 2.490 36 H HA 0.304 4.861 4.556 0.001 0.000 0.230 36 H C -2.655 172.628 175.328 -0.075 0.000 1.417 36 H CA -1.517 54.371 56.048 -0.266 0.000 1.449 36 H CB 1.028 30.443 29.762 -0.579 0.000 1.649 36 H HN 0.221 nan 8.280 nan 0.000 0.519 37 P HA -0.195 nan 4.420 nan 0.000 0.221 37 P C 1.817 179.164 177.300 0.078 0.000 1.145 37 P CA 1.115 64.248 63.100 0.055 0.000 0.795 37 P CB 0.405 32.114 31.700 0.014 0.000 0.775 38 E N 0.053 120.308 120.200 0.090 0.000 2.209 38 E HA -0.193 4.157 4.350 0.001 0.000 0.196 38 E C 1.427 178.102 176.600 0.125 0.000 0.993 38 E CA 2.105 58.582 56.400 0.129 0.000 0.819 38 E CB -1.683 28.137 29.700 0.201 0.000 0.745 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.189 114.399 114.554 0.057 0.000 2.867 39 T HA -0.119 4.231 4.350 0.001 0.000 0.268 39 T C 2.010 176.939 174.700 0.382 0.000 1.057 39 T CA 0.999 63.173 62.100 0.124 0.000 1.136 39 T CB -0.454 68.521 68.868 0.178 0.000 0.874 39 T HN 0.134 nan 8.240 nan 0.000 0.466 40 L N 1.419 122.757 121.223 0.192 0.000 2.187 40 L HA -0.002 4.338 4.340 0.001 0.000 0.213 40 L C 2.284 179.194 176.870 0.067 0.000 1.100 40 L CA 1.699 56.428 54.840 -0.185 0.000 0.765 40 L CB -0.728 41.050 42.059 -0.467 0.000 0.904 40 L HN 0.129 nan 8.230 nan 0.000 0.437 41 E N -0.250 120.019 120.200 0.115 0.000 2.338 41 E HA -0.136 4.215 4.350 0.001 0.000 0.197 41 E C 1.842 178.517 176.600 0.125 0.000 1.007 41 E CA 0.446 56.912 56.400 0.110 0.000 0.849 41 E CB -0.152 29.613 29.700 0.109 0.000 0.774 41 E HN 0.481 nan 8.360 nan 0.000 0.506 42 K N -0.133 120.367 120.400 0.166 0.000 2.432 42 K HA 0.017 4.337 4.320 0.001 0.000 0.196 42 K C 0.174 176.677 176.600 -0.162 0.000 1.038 42 K CA 0.205 56.499 56.287 0.012 0.000 0.986 42 K CB -0.019 32.474 32.500 -0.011 0.000 0.782 42 K HN 0.089 nan 8.250 nan 0.000 0.485 43 F N 1.681 121.650 119.950 0.032 0.000 2.300 43 F HA 0.148 4.676 4.527 0.001 0.000 0.364 43 F C 0.934 176.669 175.800 -0.107 0.000 1.090 43 F CA -0.692 57.280 58.000 -0.048 0.000 1.200 43 F CB 0.901 39.934 39.000 0.055 0.000 1.493 43 F HN -0.147 nan 8.300 nan 0.000 0.518 44 D N 0.882 121.293 120.400 0.018 0.000 2.182 44 D HA -0.201 4.439 4.640 0.001 0.000 0.201 44 D C 2.311 178.598 176.300 -0.023 0.000 0.986 44 D CA 1.068 55.070 54.000 0.003 0.000 0.847 44 D CB -0.033 40.755 40.800 -0.020 0.000 0.942 44 D HN 0.454 nan 8.370 nan 0.000 0.467 45 R N -0.294 120.109 120.500 -0.162 0.000 2.148 45 R HA -0.095 4.246 4.340 0.001 0.000 0.227 45 R C 0.935 177.202 176.300 -0.054 0.000 1.103 45 R CA 0.921 56.861 56.100 -0.268 0.000 0.983 45 R CB -0.010 29.925 30.300 -0.608 0.000 0.874 45 R HN 0.100 nan 8.270 nan 0.000 0.451 46 F N 0.416 120.473 119.950 0.177 0.000 2.682 46 F HA 0.214 4.742 4.527 0.001 0.000 0.308 46 F C 1.318 177.040 175.800 -0.128 0.000 1.093 46 F CA -0.283 57.733 58.000 0.026 0.000 1.244 46 F CB 0.351 39.254 39.000 -0.161 0.000 1.052 46 F HN -0.005 nan 8.300 nan 0.000 0.573 47 K N 0.769 121.260 120.400 0.152 0.000 2.525 47 K HA -0.089 4.232 4.320 0.001 0.000 0.192 47 K C 1.373 177.998 176.600 0.043 0.000 1.029 47 K CA 1.013 57.315 56.287 0.025 0.000 1.029 47 K CB -0.721 31.803 32.500 0.040 0.000 0.814 47 K HN 0.350 nan 8.250 nan 0.000 0.503 48 H N 0.827 119.906 119.070 0.015 0.000 2.546 48 H HA 0.053 4.610 4.556 0.001 0.000 0.277 48 H C 0.322 175.650 175.328 0.001 0.000 1.004 48 H CA 0.099 56.154 56.048 0.011 0.000 1.231 48 H CB -0.353 29.423 29.762 0.024 0.000 1.382 48 H HN 0.176 nan 8.280 nan 0.000 0.580 49 L N 1.989 122.920 121.223 -0.487 0.000 2.449 49 L HA 0.236 4.577 4.340 0.001 0.000 0.255 49 L C 0.913 177.664 176.870 -0.199 0.000 1.167 49 L CA -0.185 54.432 54.840 -0.371 0.000 1.090 49 L CB 0.739 42.545 42.059 -0.421 0.000 1.385 49 L HN 0.021 nan 8.230 nan 0.000 0.411 50 K N -0.125 120.205 120.400 -0.117 0.000 2.356 50 K HA 0.063 4.383 4.320 0.001 0.000 0.195 50 K C 0.919 177.491 176.600 -0.047 0.000 1.037 50 K CA 0.293 56.535 56.287 -0.075 0.000 1.014 50 K CB 0.451 32.924 32.500 -0.045 0.000 0.815 50 K HN 0.564 nan 8.250 nan 0.000 0.507 51 T N -2.152 112.375 114.554 -0.045 0.000 2.925 51 T HA 0.174 4.524 4.350 0.001 0.000 0.285 51 T C 0.985 175.666 174.700 -0.032 0.000 1.021 51 T CA -0.845 61.235 62.100 -0.033 0.000 1.042 51 T CB 2.284 71.135 68.868 -0.027 0.000 1.037 51 T HN 0.099 nan 8.240 nan 0.000 0.481 52 E N 1.248 121.431 120.200 -0.028 0.000 2.085 52 E HA -0.172 4.179 4.350 0.001 0.000 0.194 52 E C 2.223 178.802 176.600 -0.035 0.000 0.994 52 E CA 1.423 57.805 56.400 -0.030 0.000 0.801 52 E CB -0.557 29.122 29.700 -0.035 0.000 0.743 52 E HN 0.828 nan 8.360 nan 0.000 0.453 53 A N 0.828 123.628 122.820 -0.032 0.000 1.902 53 A HA -0.229 4.091 4.320 0.001 0.000 0.217 53 A C 1.934 179.499 177.584 -0.032 0.000 1.181 53 A CA 1.735 53.754 52.037 -0.030 0.000 0.623 53 A CB -0.509 18.477 19.000 -0.024 0.000 0.818 53 A HN 0.352 nan 8.150 nan 0.000 0.443 54 E N -0.672 119.508 120.200 -0.035 0.000 2.072 54 E HA -0.160 4.191 4.350 0.001 0.000 0.191 54 E C 2.101 178.666 176.600 -0.059 0.000 0.985 54 E CA 1.427 57.803 56.400 -0.040 0.000 0.801 54 E CB -0.266 29.404 29.700 -0.050 0.000 0.750 54 E HN 0.655 nan 8.360 nan 0.000 0.452 55 M N 0.532 120.092 119.600 -0.065 0.000 2.080 55 M HA -0.197 4.283 4.480 0.001 0.000 0.260 55 M C 2.340 178.597 176.300 -0.071 0.000 1.068 55 M CA 1.381 56.638 55.300 -0.071 0.000 1.109 55 M CB -0.146 32.437 32.600 -0.029 0.000 1.342 55 M HN -0.123 nan 8.290 nan 0.000 0.405 56 K N 0.743 121.108 120.400 -0.058 0.000 2.148 56 K HA -0.027 4.294 4.320 0.001 0.000 0.204 56 K C 1.676 178.245 176.600 -0.052 0.000 1.050 56 K CA 1.526 57.777 56.287 -0.060 0.000 0.942 56 K CB -0.215 32.252 32.500 -0.054 0.000 0.724 56 K HN 0.269 nan 8.250 nan 0.000 0.446 57 A N 0.342 123.138 122.820 -0.040 0.000 2.067 57 A HA 0.044 4.364 4.320 0.001 0.000 0.217 57 A C 0.822 178.394 177.584 -0.020 0.000 1.156 57 A CA 0.641 52.662 52.037 -0.026 0.000 0.683 57 A CB -0.542 18.449 19.000 -0.015 0.000 0.808 57 A HN 0.413 nan 8.150 nan 0.000 0.455 58 S N -0.148 115.534 115.700 -0.031 0.000 2.528 58 S HA 0.155 4.625 4.470 0.001 0.000 0.277 58 S C 0.767 175.354 174.600 -0.020 0.000 1.297 58 S CA 0.114 58.306 58.200 -0.012 0.000 1.052 58 S CB 1.291 64.472 63.200 -0.032 0.000 0.917 58 S HN 0.438 nan 8.310 nan 0.000 0.492 59 E N 2.129 122.336 120.200 0.012 0.000 2.150 59 E HA -0.209 4.142 4.350 0.001 0.000 0.193 59 E C 0.544 177.151 176.600 0.011 0.000 0.985 59 E CA 1.314 57.721 56.400 0.012 0.000 0.814 59 E CB -0.225 29.495 29.700 0.032 0.000 0.752 59 E HN 0.811 nan 8.360 nan 0.000 0.466 60 D N 0.857 121.279 120.400 0.036 0.000 2.126 60 D HA -0.194 4.446 4.640 0.001 0.000 0.190 60 D C 2.065 178.252 176.300 -0.188 0.000 1.001 60 D CA 1.176 55.201 54.000 0.042 0.000 0.841 60 D CB -0.325 40.562 40.800 0.146 0.000 0.949 60 D HN 0.291 nan 8.370 nan 0.000 0.446 61 L N 0.136 121.175 121.223 -0.306 0.000 2.313 61 L HA -0.035 4.305 4.340 0.001 0.000 0.214 61 L C 2.224 178.980 176.870 -0.189 0.000 1.119 61 L CA 0.619 55.238 54.840 -0.369 0.000 0.809 61 L CB -0.146 41.711 42.059 -0.336 0.000 0.933 61 L HN -0.021 nan 8.230 nan 0.000 0.449 62 K N 0.552 120.884 120.400 -0.113 0.000 2.002 62 K HA -0.085 4.236 4.320 0.001 0.000 0.209 62 K C 0.979 177.558 176.600 -0.035 0.000 1.048 62 K CA 0.986 57.234 56.287 -0.065 0.000 0.930 62 K CB -0.040 32.434 32.500 -0.042 0.000 0.714 62 K HN 0.214 nan 8.250 nan 0.000 0.438 66 V N 1.965 121.901 119.914 0.037 0.000 2.307 66 V HA -0.120 4.000 4.120 0.001 0.000 0.245 66 V C 2.973 179.119 176.094 0.085 0.000 1.045 66 V CA 2.878 65.210 62.300 0.054 0.000 1.024 66 V CB -1.048 30.803 31.823 0.046 0.000 0.651 66 V HN 0.403 nan 8.190 nan 0.000 0.449 67 T N -0.168 114.447 114.554 0.102 0.000 2.652 67 T HA -0.224 4.126 4.350 0.001 0.000 0.267 67 T C 1.936 176.722 174.700 0.142 0.000 1.039 67 T CA 1.953 64.130 62.100 0.129 0.000 1.153 67 T CB -0.380 68.585 68.868 0.162 0.000 0.863 67 T HN 0.297 nan 8.240 nan 0.000 0.428 68 V N 1.020 121.023 119.914 0.148 0.000 2.307 68 V HA -0.015 4.106 4.120 0.001 0.000 0.245 68 V C 2.232 178.411 176.094 0.141 0.000 1.045 68 V CA 1.475 63.868 62.300 0.156 0.000 1.024 68 V CB -0.457 31.464 31.823 0.163 0.000 0.651 68 V HN 0.479 nan 8.190 nan 0.000 0.449 69 L N -0.427 120.890 121.223 0.156 0.000 2.156 69 L HA -0.089 4.251 4.340 0.001 0.000 0.208 69 L C 2.559 179.603 176.870 0.290 0.000 1.095 69 L CA 1.791 56.789 54.840 0.264 0.000 0.770 69 L CB -0.936 41.243 42.059 0.201 0.000 0.914 69 L HN 0.344 nan 8.230 nan 0.000 0.439 70 T N 0.137 114.800 114.554 0.182 0.000 2.777 70 T HA -0.128 4.223 4.350 0.001 0.000 0.266 70 T C 2.049 176.810 174.700 0.102 0.000 1.040 70 T CA 1.302 63.496 62.100 0.156 0.000 1.141 70 T CB -0.108 68.826 68.868 0.110 0.000 0.868 70 T HN 0.430 nan 8.240 nan 0.000 0.444 71 A N 1.286 124.158 122.820 0.087 0.000 1.902 71 A HA -0.003 4.318 4.320 0.001 0.000 0.217 71 A C 2.228 179.791 177.584 -0.035 0.000 1.181 71 A CA 1.252 53.318 52.037 0.049 0.000 0.623 71 A CB -0.776 18.278 19.000 0.089 0.000 0.818 71 A HN 0.411 nan 8.150 nan 0.000 0.443 72 L N 0.158 121.335 121.223 -0.077 0.000 2.056 72 L HA 0.017 4.357 4.340 0.001 0.000 0.207 72 L C 2.369 178.945 176.870 -0.491 0.000 1.078 72 L CA 2.273 56.927 54.840 -0.310 0.000 0.749 72 L CB -1.105 40.761 42.059 -0.321 0.000 0.901 72 L HN 0.292 nan 8.230 nan 0.000 0.433 73 G N -0.883 107.681 108.800 -0.392 0.000 2.440 73 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 73 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 73 G C 1.609 176.305 174.900 -0.339 0.000 1.154 73 G CA 0.878 45.600 45.100 -0.629 0.000 0.767 73 G HN 0.642 nan 8.290 nan 0.000 0.552 74 A N 0.553 123.285 122.820 -0.146 0.000 1.933 74 A HA 0.055 4.376 4.320 0.001 0.000 0.218 74 A C 2.404 179.923 177.584 -0.108 0.000 1.175 74 A CA 1.298 53.281 52.037 -0.089 0.000 0.628 74 A CB -0.316 18.668 19.000 -0.026 0.000 0.814 74 A HN 0.397 nan 8.150 nan 0.000 0.444 75 I N -0.374 120.119 120.570 -0.128 0.000 2.202 75 I HA -0.243 3.928 4.170 0.001 0.000 0.242 75 I C 2.336 178.403 176.117 -0.083 0.000 1.091 75 I CA 1.054 62.309 61.300 -0.074 0.000 1.368 75 I CB -0.317 37.638 38.000 -0.075 0.000 1.058 75 I HN 0.283 nan 8.210 nan 0.000 0.410 76 L N 0.456 121.545 121.223 -0.223 0.000 2.079 76 L HA -0.234 4.107 4.340 0.001 0.000 0.210 76 L C 2.392 179.125 176.870 -0.228 0.000 1.081 76 L CA 1.531 56.260 54.840 -0.186 0.000 0.752 76 L CB -0.617 41.204 42.059 -0.396 0.000 0.896 76 L HN 0.200 nan 8.230 nan 0.000 0.433 77 K N -0.258 120.006 120.400 -0.226 0.000 2.362 77 K HA -0.106 4.215 4.320 0.001 0.000 0.200 77 K C 1.707 178.157 176.600 -0.250 0.000 1.046 77 K CA 0.611 56.782 56.287 -0.193 0.000 0.952 77 K CB 0.070 32.496 32.500 -0.123 0.000 0.753 77 K HN 0.100 nan 8.250 nan 0.000 0.466 78 K N 0.913 121.170 120.400 -0.238 0.000 2.487 78 K HA 0.027 4.347 4.320 0.001 0.000 0.192 78 K C -0.098 176.230 176.600 -0.455 0.000 1.027 78 K CA 0.303 56.445 56.287 -0.242 0.000 1.054 78 K CB 0.172 32.632 32.500 -0.067 0.000 0.824 78 K HN 0.087 nan 8.250 nan 0.000 0.510 79 K N 0.083 119.975 120.400 -0.847 0.000 3.148 79 K HA -0.255 4.066 4.320 0.001 0.000 0.267 79 K C 0.708 176.698 176.600 -1.017 0.000 0.996 79 K CA 0.281 55.432 56.287 -1.892 0.000 0.737 79 K CB -1.937 29.564 32.500 -1.666 0.000 1.308 79 K HN 0.508 nan 8.250 nan 0.000 0.470 80 G N -0.017 108.451 108.800 -0.554 0.000 2.304 80 G HA2 -0.360 3.600 3.960 0.001 0.000 0.252 80 G HA3 -0.360 3.600 3.960 0.001 0.000 0.252 80 G C 0.091 174.679 174.900 -0.520 0.000 1.014 80 G CA 0.594 45.398 45.100 -0.495 0.000 0.619 80 G HN 0.728 nan 8.290 nan 0.000 0.525 81 H N 1.203 120.047 119.070 -0.377 0.000 2.983 81 H HA 0.210 4.766 4.556 0.001 0.000 0.222 81 H C 1.278 176.546 175.328 -0.099 0.000 1.828 81 H CA 0.570 56.496 56.048 -0.204 0.000 1.309 81 H CB -0.721 28.951 29.762 -0.150 0.000 1.644 81 H HN 0.863 nan 8.280 nan 0.000 0.561 82 H N -0.869 118.227 119.070 0.044 0.000 2.512 82 H HA 0.149 4.705 4.556 0.001 0.000 0.276 82 H C 1.285 176.628 175.328 0.024 0.000 1.126 82 H CA -0.307 55.753 56.048 0.020 0.000 1.060 82 H CB 0.565 30.340 29.762 0.022 0.000 1.646 82 H HN 0.282 nan 8.280 nan 0.000 0.571 83 E N 2.221 122.566 120.200 0.241 0.000 2.058 83 E HA -0.168 4.182 4.350 0.001 0.000 0.194 83 E C 2.116 178.767 176.600 0.085 0.000 0.997 83 E CA 1.444 57.936 56.400 0.153 0.000 0.801 83 E CB 0.018 29.769 29.700 0.086 0.000 0.746 83 E HN 0.615 nan 8.360 nan 0.000 0.450 84 A N 1.519 124.382 122.820 0.072 0.000 1.930 84 A HA -0.166 4.154 4.320 0.001 0.000 0.217 84 A C 1.942 179.552 177.584 0.043 0.000 1.175 84 A CA 1.544 53.609 52.037 0.047 0.000 0.627 84 A CB -0.348 18.675 19.000 0.039 0.000 0.815 84 A HN 0.262 nan 8.150 nan 0.000 0.443 85 E N -0.115 120.115 120.200 0.051 0.000 2.107 85 E HA -0.137 4.213 4.350 0.001 0.000 0.191 85 E C 2.025 178.641 176.600 0.027 0.000 0.982 85 E CA 1.027 57.450 56.400 0.038 0.000 0.809 85 E CB -0.585 29.137 29.700 0.037 0.000 0.756 85 E HN 0.632 nan 8.360 nan 0.000 0.459 86 L N 1.277 122.501 121.223 0.002 0.000 2.109 86 L HA -0.079 4.262 4.340 0.001 0.000 0.207 86 L C 2.639 179.495 176.870 -0.023 0.000 1.086 86 L CA 1.239 56.048 54.840 -0.052 0.000 0.760 86 L CB -0.121 41.821 42.059 -0.195 0.000 0.910 86 L HN -0.016 nan 8.230 nan 0.000 0.437 87 K N -0.008 120.394 120.400 0.004 0.000 2.020 87 K HA -0.198 4.123 4.320 0.001 0.000 0.212 87 K C -0.547 176.074 176.600 0.036 0.000 1.050 87 K CA 2.098 58.395 56.287 0.018 0.000 0.929 87 K CB -1.086 31.429 32.500 0.024 0.000 0.714 87 K HN 0.292 nan 8.250 nan 0.000 0.443 88 P HA -0.158 nan 4.420 nan 0.000 0.216 88 P C 1.535 178.892 177.300 0.095 0.000 1.150 88 P CA 1.024 64.157 63.100 0.056 0.000 0.837 88 P CB -0.060 31.674 31.700 0.055 0.000 0.786 89 L N -0.839 120.449 121.223 0.109 0.000 2.056 89 L HA -0.128 4.213 4.340 0.001 0.000 0.207 89 L C 2.267 179.264 176.870 0.211 0.000 1.078 89 L CA 1.833 56.782 54.840 0.182 0.000 0.749 89 L CB -0.869 41.255 42.059 0.108 0.000 0.901 89 L HN -0.087 nan 8.230 nan 0.000 0.433 90 A N -0.540 122.337 122.820 0.095 0.000 1.883 90 A HA -0.325 3.995 4.320 0.001 0.000 0.217 90 A C 2.198 179.919 177.584 0.230 0.000 1.186 90 A CA 2.032 54.161 52.037 0.154 0.000 0.624 90 A CB -0.773 18.259 19.000 0.053 0.000 0.822 90 A HN 0.639 nan 8.150 nan 0.000 0.444 91 Q N 0.274 120.141 119.800 0.111 0.000 2.061 91 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 91 Q C 2.327 178.301 176.000 -0.043 0.000 0.984 91 Q CA 2.842 58.660 55.803 0.025 0.000 0.846 91 Q CB -0.250 28.494 28.738 0.009 0.000 0.902 91 Q HN 0.815 nan 8.270 nan 0.000 0.421 92 S N -1.086 114.618 115.700 0.008 0.000 2.383 92 S HA -0.191 4.279 4.470 0.001 0.000 0.227 92 S C 1.549 176.001 174.600 -0.246 0.000 1.026 92 S CA 1.371 59.485 58.200 -0.144 0.000 0.981 92 S CB -0.553 62.612 63.200 -0.057 0.000 0.818 92 S HN 0.535 nan 8.310 nan 0.000 0.472 93 H N 1.602 120.683 119.070 0.018 0.000 2.462 93 H HA 0.423 4.980 4.556 0.001 0.000 0.292 93 H C 2.393 177.597 175.328 -0.206 0.000 1.049 93 H CA 1.026 57.124 56.048 0.083 0.000 1.334 93 H CB -0.449 29.463 29.762 0.250 0.000 1.404 93 H HN 0.586 nan 8.280 nan 0.000 0.544 94 A N -0.328 122.289 122.820 -0.339 0.000 1.855 94 A HA -0.105 4.215 4.320 0.001 0.000 0.213 94 A C 2.259 179.185 177.584 -1.096 0.000 1.195 94 A CA 1.901 53.184 52.037 -1.258 0.000 0.610 94 A CB -0.591 17.810 19.000 -0.998 0.000 0.837 94 A HN 0.382 nan 8.150 nan 0.000 0.444 95 T N -0.912 113.290 114.554 -0.587 0.000 2.837 95 T HA 0.007 4.358 4.350 0.001 0.000 0.248 95 T C 2.053 176.525 174.700 -0.379 0.000 1.033 95 T CA 1.362 63.205 62.100 -0.428 0.000 1.150 95 T CB -0.094 68.605 68.868 -0.283 0.000 0.865 95 T HN 0.485 nan 8.240 nan 0.000 0.425 96 K N -0.009 120.130 120.400 -0.435 0.000 2.044 96 K HA -0.069 4.251 4.320 0.001 0.000 0.204 96 K C 2.080 178.417 176.600 -0.438 0.000 1.049 96 K CA 1.025 57.027 56.287 -0.474 0.000 0.945 96 K CB 0.041 32.144 32.500 -0.661 0.000 0.724 96 K HN 0.352 nan 8.250 nan 0.000 0.440 97 H N 0.377 119.280 119.070 -0.277 0.000 2.562 97 H HA 0.174 4.730 4.556 0.001 0.000 0.267 97 H C -0.081 175.121 175.328 -0.210 0.000 0.959 97 H CA 0.388 56.272 56.048 -0.273 0.000 1.204 97 H CB 0.354 29.880 29.762 -0.394 0.000 1.430 97 H HN 0.088 nan 8.280 nan 0.000 0.545 98 K N 0.921 121.207 120.400 -0.190 0.000 3.619 98 K HA -0.118 4.202 4.320 0.001 0.000 0.275 98 K C -1.038 175.570 176.600 0.014 0.000 0.993 98 K CA 0.072 56.245 56.287 -0.189 0.000 0.787 98 K CB -1.005 31.442 32.500 -0.087 0.000 1.431 98 K HN 0.134 nan 8.250 nan 0.000 0.451 99 I N 2.159 122.775 120.570 0.077 0.000 2.328 99 I HA 0.246 4.417 4.170 0.001 0.000 0.287 99 I C -1.670 174.610 176.117 0.272 0.000 1.012 99 I CA -2.775 58.641 61.300 0.194 0.000 1.195 99 I CB 0.580 38.796 38.000 0.361 0.000 1.350 99 I HN 0.058 nan 8.210 nan 0.000 0.464 100 P HA 0.189 nan 4.420 nan 0.000 0.272 100 P C 1.230 178.552 177.300 0.036 0.000 1.223 100 P CA -0.389 62.686 63.100 -0.041 0.000 0.784 100 P CB 1.510 32.994 31.700 -0.360 0.000 0.923 101 I N 1.237 121.847 120.570 0.068 0.000 2.248 101 I HA -0.244 3.927 4.170 0.001 0.000 0.248 101 I C 2.291 178.346 176.117 -0.103 0.000 1.107 101 I CA 1.800 63.081 61.300 -0.032 0.000 1.373 101 I CB -1.161 36.797 38.000 -0.070 0.000 1.055 101 I HN 0.581 nan 8.210 nan 0.000 0.418 102 K N 0.295 120.590 120.400 -0.175 0.000 2.113 102 K HA -0.237 4.083 4.320 0.001 0.000 0.208 102 K C 2.195 178.459 176.600 -0.560 0.000 1.047 102 K CA 1.594 57.673 56.287 -0.346 0.000 0.928 102 K CB -0.128 32.177 32.500 -0.325 0.000 0.716 102 K HN 0.161 nan 8.250 nan 0.000 0.446 103 Y N 0.765 120.781 120.300 -0.473 0.000 2.373 103 Y HA -0.076 4.474 4.550 0.001 0.000 0.293 103 Y C 1.911 177.762 175.900 -0.082 0.000 1.129 103 Y CA 0.530 58.446 58.100 -0.307 0.000 1.226 103 Y CB -0.383 38.100 38.460 0.039 0.000 1.000 103 Y HN 0.035 nan 8.280 nan 0.000 0.549 104 L N -0.509 120.778 121.223 0.106 0.000 2.156 104 L HA -0.156 4.185 4.340 0.001 0.000 0.208 104 L C 2.115 179.046 176.870 0.101 0.000 1.095 104 L CA 1.124 56.041 54.840 0.128 0.000 0.770 104 L CB -0.433 41.657 42.059 0.052 0.000 0.914 104 L HN 0.165 nan 8.230 nan 0.000 0.439 105 E N -0.094 120.102 120.200 -0.007 0.000 2.077 105 E HA -0.200 4.150 4.350 0.001 0.000 0.193 105 E C 2.146 178.834 176.600 0.146 0.000 0.989 105 E CA 1.205 57.624 56.400 0.032 0.000 0.800 105 E CB -0.109 29.568 29.700 -0.039 0.000 0.746 105 E HN 0.295 nan 8.360 nan 0.000 0.452 106 F N 0.782 120.713 119.950 -0.032 0.000 2.095 106 F HA -0.157 4.371 4.527 0.001 0.000 0.298 106 F C 2.300 178.089 175.800 -0.019 0.000 1.104 106 F CA 0.628 58.514 58.000 -0.190 0.000 1.232 106 F CB -0.811 37.862 39.000 -0.544 0.000 0.987 106 F HN 0.032 nan 8.300 nan 0.000 0.475 107 I N -0.860 119.854 120.570 0.241 0.000 2.493 107 I HA -0.257 3.913 4.170 0.001 0.000 0.254 107 I C 2.184 178.398 176.117 0.162 0.000 1.160 107 I CA 0.852 62.261 61.300 0.180 0.000 1.445 107 I CB -0.186 37.922 38.000 0.180 0.000 1.086 107 I HN 0.015 nan 8.210 nan 0.000 0.433 108 S N 0.390 116.194 115.700 0.174 0.000 2.368 108 S HA -0.205 4.266 4.470 0.001 0.000 0.224 108 S C 1.904 176.605 174.600 0.168 0.000 1.029 108 S CA 1.177 59.473 58.200 0.160 0.000 0.988 108 S CB -0.281 63.015 63.200 0.161 0.000 0.838 108 S HN 0.494 nan 8.310 nan 0.000 0.462 109 E N 1.788 122.100 120.200 0.187 0.000 2.077 109 E HA -0.134 4.217 4.350 0.001 0.000 0.193 109 E C 2.127 178.841 176.600 0.190 0.000 0.989 109 E CA 1.253 57.769 56.400 0.192 0.000 0.800 109 E CB -0.283 29.547 29.700 0.215 0.000 0.746 109 E HN 0.435 nan 8.360 nan 0.000 0.452 110 A N 0.984 123.903 122.820 0.166 0.000 1.930 110 A HA -0.121 4.200 4.320 0.001 0.000 0.217 110 A C 2.373 180.041 177.584 0.141 0.000 1.175 110 A CA 1.205 53.320 52.037 0.130 0.000 0.627 110 A CB -0.582 18.459 19.000 0.070 0.000 0.815 110 A HN 0.291 nan 8.150 nan 0.000 0.443 111 I N 0.003 120.652 120.570 0.132 0.000 2.179 111 I HA -0.242 3.928 4.170 0.001 0.000 0.242 111 I C 2.169 178.357 176.117 0.119 0.000 1.088 111 I CA 0.974 62.346 61.300 0.121 0.000 1.357 111 I CB -0.251 37.834 38.000 0.140 0.000 1.051 111 I HN 0.246 nan 8.210 nan 0.000 0.409 112 I N 0.156 120.830 120.570 0.174 0.000 2.252 112 I HA -0.304 3.866 4.170 0.001 0.000 0.245 112 I C 2.593 178.838 176.117 0.213 0.000 1.102 112 I CA 1.808 63.243 61.300 0.226 0.000 1.385 112 I CB -1.621 36.539 38.000 0.267 0.000 1.064 112 I HN 0.342 nan 8.210 nan 0.000 0.414 113 H N 0.977 120.125 119.070 0.130 0.000 2.319 113 H HA -0.131 4.426 4.556 0.000 0.000 0.299 113 H C 2.192 177.570 175.328 0.083 0.000 1.092 113 H CA 2.162 58.283 56.048 0.122 0.000 1.302 113 H CB 0.000 29.808 29.762 0.076 0.000 1.373 113 H HN 0.033 nan 8.280 nan 0.000 0.497 114 V N 0.386 120.339 119.914 0.066 0.000 2.453 114 V HA -0.195 3.926 4.120 0.001 0.000 0.247 114 V C 2.632 178.647 176.094 -0.132 0.000 1.048 114 V CA 1.547 63.818 62.300 -0.049 0.000 1.049 114 V CB -0.518 31.301 31.823 -0.007 0.000 0.672 114 V HN 0.404 nan 8.190 nan 0.000 0.457 115 L N -0.452 120.688 121.223 -0.138 0.000 2.042 115 L HA -0.240 4.100 4.340 0.001 0.000 0.210 115 L C 2.611 179.342 176.870 -0.232 0.000 1.076 115 L CA 2.156 56.806 54.840 -0.316 0.000 0.749 115 L CB -0.872 40.621 42.059 -0.944 0.000 0.893 115 L HN 0.493 nan 8.230 nan 0.000 0.432 116 H N -0.960 118.028 119.070 -0.137 0.000 2.321 116 H HA -0.185 4.371 4.556 0.000 0.000 0.300 116 H C 2.477 177.751 175.328 -0.091 0.000 1.087 116 H CA 1.706 57.799 56.048 0.074 0.000 1.319 116 H CB 0.347 30.162 29.762 0.088 0.000 1.379 116 H HN 0.231 nan 8.280 nan 0.000 0.501 117 S N 0.006 115.482 115.700 -0.374 0.000 2.368 117 S HA -0.093 4.377 4.470 0.001 0.000 0.225 117 S C 2.178 176.537 174.600 -0.402 0.000 1.030 117 S CA 1.041 58.981 58.200 -0.432 0.000 0.999 117 S CB -0.078 62.914 63.200 -0.347 0.000 0.844 117 S HN 0.473 nan 8.310 nan 0.000 0.459 118 R N -0.751 119.472 120.500 -0.461 0.000 2.246 118 R HA 0.127 4.468 4.340 0.001 0.000 0.199 118 R C 0.128 175.893 176.300 -0.891 0.000 0.984 118 R CA 0.589 56.274 56.100 -0.690 0.000 1.015 118 R CB 0.138 29.896 30.300 -0.903 0.000 0.930 118 R HN 0.452 nan 8.270 nan 0.000 0.475 119 H N -0.395 118.593 119.070 -0.136 0.000 2.535 119 H HA 0.173 4.730 4.556 0.001 0.000 0.232 119 H C -1.989 173.339 175.328 0.000 0.000 1.405 119 H CA -1.809 54.213 56.048 -0.043 0.000 1.224 119 H CB 1.056 30.815 29.762 -0.005 0.000 1.763 119 H HN 0.067 nan 8.280 nan 0.000 0.529 120 P HA -0.082 nan 4.420 nan 0.000 0.218 120 P C 1.485 178.825 177.300 0.067 0.000 1.149 120 P CA 1.223 64.272 63.100 -0.086 0.000 0.817 120 P CB 0.217 31.814 31.700 -0.171 0.000 0.785 121 G N -0.122 108.723 108.800 0.075 0.000 3.277 121 G HA2 0.032 3.992 3.960 0.001 0.000 0.243 121 G HA3 0.032 3.992 3.960 0.001 0.000 0.243 121 G C 0.071 175.042 174.900 0.118 0.000 1.107 121 G CA -0.001 45.151 45.100 0.087 0.000 0.771 121 G HN 0.305 nan 8.290 nan 0.000 0.544 122 D N -1.302 119.204 120.400 0.178 0.000 2.837 122 D HA 0.181 4.822 4.640 0.001 0.000 0.340 122 D C -0.668 175.813 176.300 0.302 0.000 1.451 122 D CA -0.881 53.236 54.000 0.195 0.000 0.798 122 D CB -0.440 40.456 40.800 0.159 0.000 1.169 122 D HN 0.050 nan 8.370 nan 0.000 0.449 123 F N 1.095 121.116 119.950 0.118 0.000 3.065 123 F HA 0.574 5.101 4.527 0.000 0.000 0.383 123 F C 0.009 175.878 175.800 0.114 0.000 1.259 123 F CA -0.747 57.325 58.000 0.121 0.000 1.217 123 F CB 0.911 40.008 39.000 0.161 0.000 2.042 123 F HN 0.023 nan 8.300 nan 0.000 0.641 124 G N 1.302 110.022 108.800 -0.134 0.000 2.543 124 G HA2 0.467 4.428 3.960 0.001 0.000 0.267 124 G HA3 0.467 4.428 3.960 0.001 0.000 0.267 124 G C 0.896 175.618 174.900 -0.297 0.000 1.406 124 G CA -0.147 44.857 45.100 -0.160 0.000 1.048 124 G HN 0.686 nan 8.290 nan 0.000 0.548 125 A N -0.574 122.137 122.820 -0.181 0.000 1.877 125 A HA -0.053 4.268 4.320 0.001 0.000 0.216 125 A C 1.986 179.462 177.584 -0.180 0.000 1.186 125 A CA 2.328 54.261 52.037 -0.173 0.000 0.620 125 A CB -0.559 18.379 19.000 -0.103 0.000 0.822 125 A HN 0.482 nan 8.150 nan 0.000 0.443 126 D N 0.006 120.321 120.400 -0.142 0.000 2.117 126 D HA -0.019 4.622 4.640 0.001 0.000 0.198 126 D C 2.213 178.431 176.300 -0.138 0.000 0.982 126 D CA 1.549 55.480 54.000 -0.114 0.000 0.828 126 D CB -0.468 40.287 40.800 -0.075 0.000 0.967 126 D HN 0.420 nan 8.370 nan 0.000 0.464 127 A N 0.607 123.315 122.820 -0.185 0.000 1.930 127 A HA -0.202 4.118 4.320 0.001 0.000 0.217 127 A C 2.130 179.539 177.584 -0.291 0.000 1.175 127 A CA 1.622 53.565 52.037 -0.156 0.000 0.627 127 A CB -0.582 18.370 19.000 -0.079 0.000 0.815 127 A HN 0.241 nan 8.150 nan 0.000 0.443 128 Q N -0.601 118.828 119.800 -0.617 0.000 2.083 128 Q HA -0.054 4.286 4.340 0.001 0.000 0.198 128 Q C 2.039 177.957 176.000 -0.136 0.000 0.969 128 Q CA 1.473 56.967 55.803 -0.514 0.000 0.838 128 Q CB -0.509 27.875 28.738 -0.590 0.000 0.900 128 Q HN 0.539 nan 8.270 nan 0.000 0.436 129 G N 0.306 109.023 108.800 -0.138 0.000 2.418 129 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 129 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 129 G C 1.438 176.298 174.900 -0.068 0.000 1.158 129 G CA 0.854 45.906 45.100 -0.079 0.000 0.771 129 G HN 0.491 nan 8.290 nan 0.000 0.545 130 A N 0.210 122.984 122.820 -0.077 0.000 1.898 130 A HA 0.044 4.364 4.320 0.001 0.000 0.216 130 A C 2.316 179.861 177.584 -0.064 0.000 1.181 130 A CA 2.195 54.172 52.037 -0.100 0.000 0.620 130 A CB -0.363 18.588 19.000 -0.082 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.430 120.060 119.600 0.051 0.000 2.117 131 M HA -0.102 4.379 4.480 0.001 0.000 0.262 131 M C 1.489 177.841 176.300 0.086 0.000 1.065 131 M CA 1.692 57.071 55.300 0.132 0.000 1.114 131 M CB -0.739 32.063 32.600 0.337 0.000 1.361 131 M HN 0.381 nan 8.290 nan 0.000 0.408 132 N N 0.308 119.051 118.700 0.073 0.000 2.166 132 N HA -0.146 4.594 4.740 0.001 0.000 0.186 132 N C 1.567 177.088 175.510 0.019 0.000 1.019 132 N CA 1.323 54.409 53.050 0.059 0.000 0.856 132 N CB -0.220 38.295 38.487 0.047 0.000 0.993 132 N HN 0.503 nan 8.380 nan 0.000 0.426 133 K N 0.534 120.911 120.400 -0.039 0.000 2.097 133 K HA 0.042 4.363 4.320 0.001 0.000 0.205 133 K C 2.052 178.603 176.600 -0.082 0.000 1.050 133 K CA 1.072 57.312 56.287 -0.078 0.000 0.938 133 K CB -0.065 32.342 32.500 -0.155 0.000 0.718 133 K HN 0.098 nan 8.250 nan 0.000 0.442 134 A N 1.440 124.186 122.820 -0.123 0.000 1.902 134 A HA -0.116 4.205 4.320 0.001 0.000 0.217 134 A C 2.105 179.760 177.584 0.119 0.000 1.181 134 A CA 1.217 53.224 52.037 -0.051 0.000 0.623 134 A CB -0.574 18.400 19.000 -0.044 0.000 0.818 134 A HN 0.142 nan 8.150 nan 0.000 0.443 135 L N -0.971 120.307 121.223 0.093 0.000 2.109 135 L HA -0.154 4.186 4.340 0.001 0.000 0.207 135 L C 2.625 179.618 176.870 0.206 0.000 1.086 135 L CA 1.602 56.531 54.840 0.148 0.000 0.760 135 L CB -0.476 41.651 42.059 0.114 0.000 0.910 135 L HN 0.599 nan 8.230 nan 0.000 0.437 136 E N 0.634 120.909 120.200 0.125 0.000 2.085 136 E HA -0.282 4.068 4.350 0.001 0.000 0.194 136 E C 2.225 178.892 176.600 0.112 0.000 0.994 136 E CA 1.245 57.703 56.400 0.097 0.000 0.801 136 E CB -0.002 29.729 29.700 0.051 0.000 0.743 136 E HN 0.294 nan 8.360 nan 0.000 0.453 137 L N 0.392 121.704 121.223 0.148 0.000 2.056 137 L HA -0.100 4.240 4.340 0.001 0.000 0.207 137 L C 2.138 179.169 176.870 0.270 0.000 1.078 137 L CA 1.692 56.649 54.840 0.196 0.000 0.749 137 L CB -0.726 41.480 42.059 0.245 0.000 0.901 137 L HN 0.272 nan 8.230 nan 0.000 0.433 138 F N 0.533 120.562 119.950 0.131 0.000 2.095 138 F HA -0.242 4.285 4.527 0.001 0.000 0.298 138 F C 2.508 178.270 175.800 -0.063 0.000 1.104 138 F CA 1.877 59.876 58.000 -0.001 0.000 1.232 138 F CB -0.316 38.666 39.000 -0.029 0.000 0.987 138 F HN 0.002 nan 8.300 nan 0.000 0.475 139 R N 0.386 120.855 120.500 -0.052 0.000 2.096 139 R HA -0.172 4.168 4.340 0.001 0.000 0.235 139 R C 2.373 178.545 176.300 -0.214 0.000 1.127 139 R CA 1.626 57.587 56.100 -0.231 0.000 0.968 139 R CB -0.546 29.725 30.300 -0.049 0.000 0.861 139 R HN 0.350 nan 8.270 nan 0.000 0.440 140 K N 0.967 121.314 120.400 -0.088 0.000 2.057 140 K HA -0.177 4.143 4.320 0.001 0.000 0.207 140 K C 1.145 177.690 176.600 -0.093 0.000 1.049 140 K CA 1.959 58.206 56.287 -0.066 0.000 0.931 140 K CB 0.060 32.558 32.500 -0.003 0.000 0.714 140 K HN 0.005 nan 8.250 nan 0.000 0.440 141 D N 0.601 120.950 120.400 -0.086 0.000 2.162 141 D HA -0.056 4.584 4.640 0.001 0.000 0.203 141 D C 1.936 178.114 176.300 -0.204 0.000 0.967 141 D CA 0.875 54.832 54.000 -0.071 0.000 0.840 141 D CB -0.005 40.846 40.800 0.085 0.000 0.972 141 D HN 0.288 nan 8.370 nan 0.000 0.482 142 I N 1.110 121.439 120.570 -0.401 0.000 2.226 142 I HA -0.232 3.938 4.170 0.001 0.000 0.245 142 I C 2.414 178.220 176.117 -0.518 0.000 1.100 142 I CA 0.903 61.880 61.300 -0.537 0.000 1.374 142 I CB -0.169 37.334 38.000 -0.828 0.000 1.057 142 I HN -0.081 nan 8.210 nan 0.000 0.413 143 A N 0.749 123.324 122.820 -0.409 0.000 1.940 143 A HA -0.178 4.142 4.320 0.001 0.000 0.219 143 A C 2.520 180.056 177.584 -0.079 0.000 1.176 143 A CA 1.893 53.782 52.037 -0.246 0.000 0.631 143 A CB -0.744 18.163 19.000 -0.156 0.000 0.814 143 A HN 0.443 nan 8.150 nan 0.000 0.446 144 A N -0.527 122.247 122.820 -0.076 0.000 1.930 144 A HA -0.089 4.232 4.320 0.001 0.000 0.217 144 A C 2.080 179.676 177.584 0.020 0.000 1.175 144 A CA 1.609 53.636 52.037 -0.017 0.000 0.627 144 A CB -0.271 18.718 19.000 -0.018 0.000 0.815 144 A HN 0.338 nan 8.150 nan 0.000 0.443 145 K N -0.899 119.507 120.400 0.010 0.000 2.097 145 K HA -0.087 4.234 4.320 0.001 0.000 0.205 145 K C 1.794 178.515 176.600 0.202 0.000 1.050 145 K CA 1.092 57.423 56.287 0.074 0.000 0.938 145 K CB -0.645 31.884 32.500 0.047 0.000 0.718 145 K HN 0.565 nan 8.250 nan 0.000 0.442 146 Y N 1.803 122.116 120.300 0.022 0.000 2.165 146 Y HA -0.181 4.369 4.550 0.001 0.000 0.286 146 Y C 2.467 178.399 175.900 0.054 0.000 1.155 146 Y CA 0.940 59.094 58.100 0.090 0.000 1.164 146 Y CB -0.542 37.984 38.460 0.111 0.000 0.978 146 Y HN 0.087 nan 8.280 nan 0.000 0.513 147 K N 0.388 120.894 120.400 0.177 0.000 2.057 147 K HA -0.227 4.094 4.320 0.001 0.000 0.207 147 K C 2.139 178.775 176.600 0.060 0.000 1.049 147 K CA 1.628 57.963 56.287 0.080 0.000 0.931 147 K CB -0.176 32.350 32.500 0.043 0.000 0.714 147 K HN 0.345 nan 8.250 nan 0.000 0.440 148 E N 0.474 120.711 120.200 0.063 0.000 2.118 148 E HA -0.182 4.168 4.350 0.001 0.000 0.195 148 E C 1.919 178.545 176.600 0.043 0.000 0.992 148 E CA 1.032 57.458 56.400 0.044 0.000 0.804 148 E CB 0.020 29.745 29.700 0.041 0.000 0.741 148 E HN 0.325 nan 8.360 nan 0.000 0.458 149 L N -0.948 120.312 121.223 0.063 0.000 2.395 149 L HA 0.062 4.402 4.340 0.001 0.000 0.218 149 L C 1.608 178.501 176.870 0.039 0.000 1.130 149 L CA 0.625 55.491 54.840 0.044 0.000 0.826 149 L CB 0.042 42.130 42.059 0.047 0.000 0.941 149 L HN 0.438 nan 8.230 nan 0.000 0.451 150 G N -1.307 107.521 108.800 0.048 0.000 2.141 150 G HA2 -0.343 3.618 3.960 0.001 0.000 0.242 150 G HA3 -0.343 3.618 3.960 0.001 0.000 0.242 150 G C 0.023 174.944 174.900 0.036 0.000 0.982 150 G CA 0.079 45.196 45.100 0.028 0.000 0.662 150 G HN 0.264 nan 8.290 nan 0.000 0.527 151 Y N 0.000 120.238 120.300 -0.103 0.000 2.660 151 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 151 Y CA 0.000 57.987 58.100 -0.189 0.000 1.940 151 Y CB 0.000 38.230 38.460 -0.383 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758