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 1jpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT 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 0.000 176.045 176.094 -0.082 0.000 1.182 1 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 3.116 124.246 121.223 -0.155 0.000 2.417 2 L HA 0.718 5.059 4.340 0.002 0.000 0.268 2 L C 1.135 177.876 176.870 -0.214 0.000 1.158 2 L CA 1.094 55.702 54.840 -0.387 0.000 0.819 2 L CB 1.488 42.877 42.059 -1.117 0.000 1.112 2 L HN 1.125 nan 8.230 nan 0.000 0.458 3 S N 0.539 116.124 115.700 -0.193 0.000 2.645 3 S HA 0.195 4.666 4.470 0.002 0.000 0.266 3 S C 0.928 175.549 174.600 0.035 0.000 1.258 3 S CA -0.372 57.801 58.200 -0.044 0.000 0.990 3 S CB 1.081 64.253 63.200 -0.047 0.000 0.967 3 S HN 0.618 nan 8.310 nan 0.000 0.556 4 E N 1.565 121.838 120.200 0.123 0.000 2.118 4 E HA -0.036 4.315 4.350 0.002 0.000 0.195 4 E C 1.983 178.665 176.600 0.137 0.000 0.992 4 E CA 1.990 58.503 56.400 0.189 0.000 0.804 4 E CB -1.175 28.598 29.700 0.123 0.000 0.741 4 E HN 0.847 nan 8.360 nan 0.000 0.458 5 G N 0.177 109.011 108.800 0.057 0.000 2.418 5 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 5 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 5 G C 1.459 176.365 174.900 0.011 0.000 1.158 5 G CA 0.818 45.936 45.100 0.030 0.000 0.771 5 G HN 0.374 nan 8.290 nan 0.000 0.545 6 E N -0.399 119.765 120.200 -0.060 0.000 2.072 6 E HA -0.128 4.223 4.350 0.002 0.000 0.191 6 E C 2.193 178.727 176.600 -0.110 0.000 0.985 6 E CA 0.756 57.067 56.400 -0.149 0.000 0.801 6 E CB -0.218 29.306 29.700 -0.294 0.000 0.750 6 E HN 0.710 nan 8.360 nan 0.000 0.452 7 W N 1.479 122.785 121.300 0.011 0.000 2.363 7 W HA -0.185 4.480 4.660 0.008 0.000 0.296 7 W C 2.572 179.115 176.519 0.040 0.000 1.212 7 W CA 0.773 58.126 57.345 0.015 0.000 1.260 7 W CB 0.012 29.470 29.460 -0.004 0.000 1.131 7 W HN 0.176 nan 8.180 nan 0.000 0.530 8 Q N 0.534 120.488 119.800 0.257 0.000 2.084 8 Q HA -0.209 4.132 4.340 0.002 0.000 0.202 8 Q C 2.078 178.189 176.000 0.184 0.000 0.978 8 Q CA 1.575 57.490 55.803 0.186 0.000 0.844 8 Q CB -0.385 28.422 28.738 0.114 0.000 0.898 8 Q HN 0.361 nan 8.270 nan 0.000 0.426 9 L N -0.455 120.851 121.223 0.139 0.000 2.093 9 L HA -0.162 4.179 4.340 0.002 0.000 0.208 9 L C 2.351 179.360 176.870 0.232 0.000 1.085 9 L CA 0.599 55.529 54.840 0.149 0.000 0.755 9 L CB -0.348 41.754 42.059 0.072 0.000 0.904 9 L HN 0.129 nan 8.230 nan 0.000 0.435 10 V N 0.174 120.221 119.914 0.221 0.000 2.295 10 V HA -0.274 3.847 4.120 0.002 0.000 0.246 10 V C 2.306 178.585 176.094 0.309 0.000 1.049 10 V CA 1.677 64.138 62.300 0.269 0.000 1.024 10 V CB -0.349 31.632 31.823 0.263 0.000 0.648 10 V HN 0.353 nan 8.190 nan 0.000 0.447 11 L N -0.805 120.595 121.223 0.295 0.000 2.291 11 L HA -0.120 4.221 4.340 0.002 0.000 0.214 11 L C 2.482 179.487 176.870 0.226 0.000 1.120 11 L CA 1.304 56.298 54.840 0.258 0.000 0.799 11 L CB -0.698 41.478 42.059 0.195 0.000 0.925 11 L HN 0.453 nan 8.230 nan 0.000 0.446 12 H N -0.438 118.716 119.070 0.141 0.000 2.326 12 H HA -0.147 4.410 4.556 0.001 0.000 0.301 12 H C 2.141 177.500 175.328 0.052 0.000 1.081 12 H CA 1.858 57.957 56.048 0.086 0.000 1.334 12 H CB 0.074 29.884 29.762 0.080 0.000 1.385 12 H HN 0.027 nan 8.280 nan 0.000 0.504 13 V N 0.250 120.241 119.914 0.129 0.000 2.548 13 V HA -0.148 3.973 4.120 0.002 0.000 0.249 13 V C 2.013 178.019 176.094 -0.147 0.000 1.055 13 V CA 1.500 63.788 62.300 -0.020 0.000 1.065 13 V CB -0.532 31.396 31.823 0.176 0.000 0.681 13 V HN 0.682 nan 8.190 nan 0.000 0.462 14 W N 0.318 121.538 121.300 -0.135 0.000 2.425 14 W HA -0.114 4.546 4.660 0.000 0.000 0.277 14 W C 2.247 178.637 176.519 -0.216 0.000 1.231 14 W CA 1.330 58.575 57.345 -0.168 0.000 1.248 14 W CB -0.154 29.260 29.460 -0.078 0.000 1.117 14 W HN 0.419 nan 8.180 nan 0.000 0.568 15 A N 0.701 123.441 122.820 -0.134 0.000 1.972 15 A HA -0.202 4.119 4.320 0.002 0.000 0.219 15 A C 1.959 179.340 177.584 -0.339 0.000 1.169 15 A CA 1.388 53.307 52.037 -0.196 0.000 0.635 15 A CB -0.524 18.382 19.000 -0.156 0.000 0.810 15 A HN 0.063 nan 8.150 nan 0.000 0.446 16 K N -0.236 119.882 120.400 -0.470 0.000 2.155 16 K HA -0.005 4.316 4.320 0.002 0.000 0.203 16 K C 1.925 178.158 176.600 -0.611 0.000 1.052 16 K CA 1.167 57.123 56.287 -0.553 0.000 0.948 16 K CB -0.770 31.221 32.500 -0.848 0.000 0.728 16 K HN 0.373 nan 8.250 nan 0.000 0.448 17 V N 2.109 121.493 119.914 -0.883 0.000 2.358 17 V HA -0.177 3.944 4.120 0.002 0.000 0.246 17 V C 1.995 177.574 176.094 -0.859 0.000 1.047 17 V CA 1.563 63.115 62.300 -1.247 0.000 1.035 17 V CB -0.451 30.291 31.823 -1.803 0.000 0.658 17 V HN 0.353 nan 8.190 nan 0.000 0.452 18 E N 0.545 120.350 120.200 -0.658 0.000 2.401 18 E HA -0.145 4.206 4.350 0.002 0.000 0.199 18 E C 2.138 178.612 176.600 -0.211 0.000 1.023 18 E CA 1.033 57.218 56.400 -0.358 0.000 0.859 18 E CB -0.218 29.348 29.700 -0.223 0.000 0.780 18 E HN 0.620 nan 8.360 nan 0.000 0.523 19 A N 1.353 124.052 122.820 -0.201 0.000 2.119 19 A HA -0.107 4.213 4.320 0.002 0.000 0.217 19 A C 0.956 178.513 177.584 -0.045 0.000 1.153 19 A CA 0.911 52.889 52.037 -0.098 0.000 0.692 19 A CB 0.309 19.263 19.000 -0.078 0.000 0.799 19 A HN 0.075 nan 8.150 nan 0.000 0.458 20 D N -1.507 118.873 120.400 -0.033 0.000 3.285 20 D HA 0.232 4.873 4.640 0.002 0.000 0.273 20 D C 0.727 177.082 176.300 0.091 0.000 1.295 20 D CA -0.166 53.866 54.000 0.053 0.000 0.762 20 D CB -0.017 40.850 40.800 0.110 0.000 1.379 20 D HN -0.122 nan 8.370 nan 0.000 0.612 21 V N 1.079 120.968 119.914 -0.042 0.000 2.282 21 V HA -0.242 3.879 4.120 0.002 0.000 0.249 21 V C 2.651 178.749 176.094 0.007 0.000 1.057 21 V CA 2.383 64.642 62.300 -0.068 0.000 1.032 21 V CB -0.768 31.017 31.823 -0.063 0.000 0.645 21 V HN 0.530 nan 8.190 nan 0.000 0.447 22 A N 0.505 123.330 122.820 0.008 0.000 1.883 22 A HA -0.119 4.202 4.320 0.002 0.000 0.217 22 A C 2.439 180.020 177.584 -0.006 0.000 1.186 22 A CA 2.086 54.124 52.037 0.002 0.000 0.624 22 A CB -1.313 17.686 19.000 -0.002 0.000 0.822 22 A HN 0.548 nan 8.150 nan 0.000 0.444 23 G N -1.402 107.395 108.800 -0.005 0.000 2.418 23 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 23 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 23 G C 1.386 176.220 174.900 -0.110 0.000 1.158 23 G CA 1.331 46.389 45.100 -0.070 0.000 0.771 23 G HN 0.697 nan 8.290 nan 0.000 0.545 24 H N 0.066 119.071 119.070 -0.109 0.000 2.389 24 H HA 0.069 4.625 4.556 0.001 0.000 0.299 24 H C 2.828 178.096 175.328 -0.101 0.000 1.081 24 H CA 1.231 57.206 56.048 -0.121 0.000 1.345 24 H CB -0.322 29.337 29.762 -0.171 0.000 1.393 24 H HN 0.343 nan 8.280 nan 0.000 0.520 25 G N 0.230 109.053 108.800 0.038 0.000 2.440 25 G HA2 -0.294 3.666 3.960 0.002 0.000 0.218 25 G HA3 -0.294 3.666 3.960 0.002 0.000 0.218 25 G C 1.448 176.304 174.900 -0.073 0.000 1.154 25 G CA 0.829 45.919 45.100 -0.016 0.000 0.767 25 G HN 0.409 nan 8.290 nan 0.000 0.552 26 Q N 0.119 119.870 119.800 -0.082 0.000 2.020 26 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 26 Q C 2.353 178.275 176.000 -0.130 0.000 0.982 26 Q CA 1.458 57.191 55.803 -0.117 0.000 0.838 26 Q CB -0.172 28.508 28.738 -0.097 0.000 0.899 26 Q HN 0.325 nan 8.270 nan 0.000 0.423 27 D N 0.645 120.979 120.400 -0.110 0.000 2.123 27 D HA -0.161 4.480 4.640 0.002 0.000 0.196 27 D C 1.873 178.119 176.300 -0.090 0.000 0.992 27 D CA 1.080 55.020 54.000 -0.100 0.000 0.833 27 D CB -0.229 40.503 40.800 -0.113 0.000 0.954 27 D HN 0.250 nan 8.370 nan 0.000 0.455 28 I N 0.382 120.906 120.570 -0.078 0.000 2.142 28 I HA -0.233 3.938 4.170 0.002 0.000 0.240 28 I C 2.443 178.452 176.117 -0.180 0.000 1.078 28 I CA 0.768 62.028 61.300 -0.067 0.000 1.343 28 I CB -0.174 37.820 38.000 -0.009 0.000 1.046 28 I HN -0.022 nan 8.210 nan 0.000 0.405 29 L N 0.227 121.275 121.223 -0.292 0.000 2.093 29 L HA -0.190 4.151 4.340 0.002 0.000 0.208 29 L C 2.498 178.888 176.870 -0.799 0.000 1.085 29 L CA 1.323 55.770 54.840 -0.654 0.000 0.755 29 L CB -0.379 41.274 42.059 -0.678 0.000 0.904 29 L HN 0.235 nan 8.230 nan 0.000 0.435 30 I N -0.431 119.911 120.570 -0.380 0.000 2.252 30 I HA -0.266 3.905 4.170 0.002 0.000 0.245 30 I C 2.797 178.833 176.117 -0.135 0.000 1.102 30 I CA 0.807 61.996 61.300 -0.184 0.000 1.385 30 I CB -0.202 37.737 38.000 -0.103 0.000 1.064 30 I HN 0.224 nan 8.210 nan 0.000 0.414 31 R N 1.514 121.930 120.500 -0.140 0.000 2.081 31 R HA -0.189 4.152 4.340 0.002 0.000 0.235 31 R C 2.129 178.376 176.300 -0.089 0.000 1.131 31 R CA 1.652 57.692 56.100 -0.101 0.000 0.960 31 R CB -0.936 29.324 30.300 -0.066 0.000 0.856 31 R HN 0.262 nan 8.270 nan 0.000 0.436 32 L N -0.239 120.910 121.223 -0.124 0.000 2.017 32 L HA -0.068 4.273 4.340 0.002 0.000 0.208 32 L C 1.857 178.775 176.870 0.079 0.000 1.073 32 L CA 1.818 56.642 54.840 -0.026 0.000 0.745 32 L CB -0.713 41.266 42.059 -0.133 0.000 0.894 32 L HN 0.136 nan 8.230 nan 0.000 0.432 33 F N 0.092 120.044 119.950 0.004 0.000 2.171 33 F HA -0.129 4.400 4.527 0.002 0.000 0.300 33 F C 2.359 178.123 175.800 -0.059 0.000 1.090 33 F CA 0.949 58.938 58.000 -0.018 0.000 1.293 33 F CB -1.043 37.925 39.000 -0.054 0.000 1.013 33 F HN 0.111 nan 8.300 nan 0.000 0.486 34 K N -0.211 120.244 120.400 0.091 0.000 2.116 34 K HA 0.047 4.368 4.320 0.002 0.000 0.203 34 K C 2.158 178.685 176.600 -0.123 0.000 1.052 34 K CA 0.939 57.216 56.287 -0.017 0.000 0.952 34 K CB -0.841 31.635 32.500 -0.040 0.000 0.729 34 K HN 0.121 nan 8.250 nan 0.000 0.446 35 S N 0.221 115.798 115.700 -0.205 0.000 2.436 35 S HA -0.030 4.441 4.470 0.002 0.000 0.228 35 S C 0.348 174.436 174.600 -0.853 0.000 1.014 35 S CA 0.565 58.470 58.200 -0.492 0.000 0.950 35 S CB -0.034 62.851 63.200 -0.525 0.000 0.784 35 S HN 0.314 nan 8.310 nan 0.000 0.504 36 H N -0.451 118.504 119.070 -0.193 0.000 2.538 36 H HA 0.238 4.794 4.556 -0.000 0.000 0.239 36 H C -2.465 172.802 175.328 -0.102 0.000 1.401 36 H CA -1.593 54.290 56.048 -0.275 0.000 1.499 36 H CB 0.934 30.361 29.762 -0.558 0.000 1.624 36 H HN 0.085 nan 8.280 nan 0.000 0.524 37 P HA -0.234 nan 4.420 nan 0.000 0.218 37 P C 1.800 179.127 177.300 0.045 0.000 1.146 37 P CA 1.329 64.444 63.100 0.025 0.000 0.820 37 P CB 0.412 32.108 31.700 -0.007 0.000 0.778 38 E N -0.292 119.931 120.200 0.038 0.000 2.265 38 E HA -0.173 4.178 4.350 0.002 0.000 0.196 38 E C 1.481 178.124 176.600 0.071 0.000 0.996 38 E CA 2.035 58.478 56.400 0.071 0.000 0.832 38 E CB -1.542 28.227 29.700 0.115 0.000 0.756 38 E HN 0.329 nan 8.360 nan 0.000 0.491 39 T N -0.461 114.102 114.554 0.016 0.000 2.904 39 T HA -0.082 4.269 4.350 0.002 0.000 0.267 39 T C 2.000 176.944 174.700 0.406 0.000 1.059 39 T CA 0.864 63.067 62.100 0.172 0.000 1.137 39 T CB -0.349 68.669 68.868 0.250 0.000 0.879 39 T HN 0.133 nan 8.240 nan 0.000 0.467 40 L N 1.622 122.964 121.223 0.199 0.000 2.093 40 L HA 0.131 4.472 4.340 0.002 0.000 0.208 40 L C 2.450 179.338 176.870 0.029 0.000 1.085 40 L CA 1.847 56.569 54.840 -0.198 0.000 0.755 40 L CB -0.917 40.888 42.059 -0.423 0.000 0.904 40 L HN 0.216 nan 8.230 nan 0.000 0.435 41 E N -0.450 119.795 120.200 0.076 0.000 2.333 41 E HA -0.185 4.166 4.350 0.002 0.000 0.198 41 E C 1.810 178.470 176.600 0.100 0.000 1.007 41 E CA 0.858 57.306 56.400 0.080 0.000 0.845 41 E CB -0.057 29.696 29.700 0.087 0.000 0.766 41 E HN 0.288 nan 8.360 nan 0.000 0.507 42 K N -0.505 119.981 120.400 0.144 0.000 2.366 42 K HA 0.003 4.324 4.320 0.002 0.000 0.198 42 K C -0.271 176.228 176.600 -0.168 0.000 1.044 42 K CA 0.281 56.575 56.287 0.012 0.000 0.973 42 K CB 0.046 32.559 32.500 0.022 0.000 0.767 42 K HN 0.129 nan 8.250 nan 0.000 0.475 43 F N 1.621 121.566 119.950 -0.008 0.000 2.313 43 F HA 0.137 4.665 4.527 0.001 0.000 0.369 43 F C 1.108 176.804 175.800 -0.173 0.000 1.109 43 F CA -0.661 57.270 58.000 -0.115 0.000 1.132 43 F CB 1.118 40.097 39.000 -0.034 0.000 1.291 43 F HN -0.150 nan 8.300 nan 0.000 0.496 44 D N 1.725 122.101 120.400 -0.040 0.000 2.182 44 D HA -0.134 4.507 4.640 0.002 0.000 0.201 44 D C 2.117 178.366 176.300 -0.084 0.000 0.986 44 D CA 1.281 55.252 54.000 -0.048 0.000 0.847 44 D CB 0.052 40.815 40.800 -0.061 0.000 0.942 44 D HN 0.518 nan 8.370 nan 0.000 0.467 45 R N -0.639 119.706 120.500 -0.257 0.000 2.152 45 R HA -0.072 4.269 4.340 0.002 0.000 0.232 45 R C 1.154 177.264 176.300 -0.316 0.000 1.117 45 R CA 0.831 56.670 56.100 -0.434 0.000 0.981 45 R CB -0.024 29.724 30.300 -0.920 0.000 0.870 45 R HN 0.207 nan 8.270 nan 0.000 0.451 46 F N -0.407 119.575 119.950 0.053 0.000 2.682 46 F HA 0.268 4.795 4.527 0.001 0.000 0.308 46 F C 1.382 177.040 175.800 -0.237 0.000 1.093 46 F CA -0.578 57.329 58.000 -0.155 0.000 1.244 46 F CB 0.107 38.907 39.000 -0.333 0.000 1.052 46 F HN -0.254 nan 8.300 nan 0.000 0.573 47 K N 0.649 121.076 120.400 0.046 0.000 2.218 47 K HA -0.201 4.120 4.320 0.002 0.000 0.205 47 K C 1.971 178.578 176.600 0.011 0.000 1.046 47 K CA 1.624 57.915 56.287 0.007 0.000 0.933 47 K CB -0.528 31.996 32.500 0.039 0.000 0.728 47 K HN 0.509 nan 8.250 nan 0.000 0.454 48 H N 0.392 119.468 119.070 0.010 0.000 2.495 48 H HA 0.020 4.577 4.556 0.002 0.000 0.287 48 H C 0.544 175.879 175.328 0.011 0.000 1.033 48 H CA 0.131 56.186 56.048 0.011 0.000 1.307 48 H CB -0.564 29.208 29.762 0.017 0.000 1.401 48 H HN 0.033 nan 8.280 nan 0.000 0.555 49 L N 2.315 123.255 121.223 -0.473 0.000 2.433 49 L HA 0.082 4.423 4.340 0.002 0.000 0.275 49 L C 0.942 177.726 176.870 -0.143 0.000 1.128 49 L CA 0.201 54.853 54.840 -0.313 0.000 0.875 49 L CB 0.751 42.611 42.059 -0.331 0.000 1.171 49 L HN 0.151 nan 8.230 nan 0.000 0.463 50 K N 0.946 121.302 120.400 -0.074 0.000 2.373 50 K HA 0.129 4.450 4.320 0.002 0.000 0.200 50 K C 0.403 176.983 176.600 -0.033 0.000 1.054 50 K CA 0.101 56.363 56.287 -0.042 0.000 1.065 50 K CB 0.784 33.275 32.500 -0.015 0.000 0.886 50 K HN 0.752 nan 8.250 nan 0.000 0.546 51 T N -2.930 111.603 114.554 -0.035 0.000 2.883 51 T HA 0.208 4.559 4.350 0.002 0.000 0.296 51 T C 0.714 175.398 174.700 -0.027 0.000 1.117 51 T CA -0.884 61.201 62.100 -0.025 0.000 1.006 51 T CB 2.330 71.187 68.868 -0.017 0.000 1.191 51 T HN 0.040 nan 8.240 nan 0.000 0.508 52 E N 0.601 120.787 120.200 -0.022 0.000 2.110 52 E HA -0.076 4.275 4.350 0.002 0.000 0.193 52 E C 2.205 178.789 176.600 -0.027 0.000 0.988 52 E CA 1.322 57.709 56.400 -0.023 0.000 0.804 52 E CB -0.485 29.200 29.700 -0.024 0.000 0.745 52 E HN 0.768 nan 8.360 nan 0.000 0.458 53 A N 1.044 123.850 122.820 -0.023 0.000 1.902 53 A HA -0.232 4.089 4.320 0.002 0.000 0.217 53 A C 1.933 179.506 177.584 -0.019 0.000 1.181 53 A CA 1.699 53.724 52.037 -0.020 0.000 0.623 53 A CB -0.504 18.488 19.000 -0.014 0.000 0.818 53 A HN 0.330 nan 8.150 nan 0.000 0.443 54 E N -0.688 119.500 120.200 -0.020 0.000 2.077 54 E HA -0.177 4.174 4.350 0.002 0.000 0.193 54 E C 2.108 178.685 176.600 -0.038 0.000 0.989 54 E CA 1.450 57.839 56.400 -0.018 0.000 0.800 54 E CB -0.272 29.414 29.700 -0.023 0.000 0.746 54 E HN 0.661 nan 8.360 nan 0.000 0.452 55 M N 0.525 120.093 119.600 -0.054 0.000 2.117 55 M HA -0.188 4.293 4.480 0.002 0.000 0.262 55 M C 2.128 178.388 176.300 -0.068 0.000 1.065 55 M CA 1.524 56.781 55.300 -0.071 0.000 1.114 55 M CB -0.158 32.419 32.600 -0.038 0.000 1.361 55 M HN -0.079 nan 8.290 nan 0.000 0.408 56 K N 0.093 120.463 120.400 -0.050 0.000 2.211 56 K HA -0.043 4.278 4.320 0.002 0.000 0.203 56 K C 1.765 178.345 176.600 -0.034 0.000 1.050 56 K CA 1.227 57.486 56.287 -0.048 0.000 0.945 56 K CB -0.118 32.358 32.500 -0.042 0.000 0.732 56 K HN 0.296 nan 8.250 nan 0.000 0.451 57 A N 0.595 123.403 122.820 -0.020 0.000 2.218 57 A HA 0.030 4.351 4.320 0.002 0.000 0.209 57 A C 0.889 178.482 177.584 0.014 0.000 1.168 57 A CA 0.027 52.063 52.037 -0.002 0.000 0.804 57 A CB 0.194 19.198 19.000 0.007 0.000 0.834 57 A HN 0.115 nan 8.150 nan 0.000 0.482 58 S N 0.097 115.801 115.700 0.007 0.000 2.422 58 S HA 0.236 4.707 4.470 0.002 0.000 0.283 58 S C 0.910 175.532 174.600 0.038 0.000 1.163 58 S CA -0.236 57.989 58.200 0.042 0.000 1.054 58 S CB 0.764 63.986 63.200 0.037 0.000 0.967 58 S HN 0.427 nan 8.310 nan 0.000 0.499 59 E N 3.843 124.082 120.200 0.064 0.000 2.150 59 E HA -0.103 4.248 4.350 0.002 0.000 0.193 59 E C 1.287 177.948 176.600 0.101 0.000 0.985 59 E CA 1.445 57.883 56.400 0.062 0.000 0.814 59 E CB -0.109 29.627 29.700 0.060 0.000 0.752 59 E HN 0.807 nan 8.360 nan 0.000 0.466 60 D N -0.824 119.673 120.400 0.162 0.000 2.117 60 D HA -0.147 4.493 4.640 0.002 0.000 0.197 60 D C 1.772 178.270 176.300 0.330 0.000 0.987 60 D CA 0.735 54.899 54.000 0.273 0.000 0.829 60 D CB -0.123 40.892 40.800 0.358 0.000 0.961 60 D HN 0.254 nan 8.370 nan 0.000 0.460 61 L N 0.941 122.225 121.223 0.102 0.000 2.056 61 L HA -0.048 4.293 4.340 0.002 0.000 0.207 61 L C 2.133 178.936 176.870 -0.111 0.000 1.078 61 L CA 1.784 56.411 54.840 -0.354 0.000 0.749 61 L CB -0.691 41.028 42.059 -0.567 0.000 0.901 61 L HN -0.067 nan 8.230 nan 0.000 0.433 62 K N -0.379 119.998 120.400 -0.038 0.000 2.097 62 K HA -0.262 4.059 4.320 0.002 0.000 0.206 62 K C 2.299 178.922 176.600 0.038 0.000 1.049 62 K CA 1.724 58.002 56.287 -0.014 0.000 0.933 62 K CB -0.150 32.347 32.500 -0.005 0.000 0.717 62 K HN 0.337 nan 8.250 nan 0.000 0.442 63 K N -0.379 120.078 120.400 0.095 0.000 2.026 63 K HA -0.244 4.077 4.320 0.002 0.000 0.208 63 K C 2.113 178.811 176.600 0.163 0.000 1.048 63 K CA 1.902 58.264 56.287 0.126 0.000 0.929 63 K CB -0.256 32.338 32.500 0.157 0.000 0.713 63 K HN 0.254 nan 8.250 nan 0.000 0.439 64 H N -0.296 118.865 119.070 0.151 0.000 2.389 64 H HA 0.017 4.574 4.556 0.001 0.000 0.299 64 H C 1.834 177.229 175.328 0.111 0.000 1.081 64 H CA 1.925 58.088 56.048 0.192 0.000 1.345 64 H CB -0.454 29.524 29.762 0.360 0.000 1.393 64 H HN 0.405 nan 8.280 nan 0.000 0.520 65 G N -0.350 108.457 108.800 0.011 0.000 2.442 65 G HA2 -0.231 3.730 3.960 0.002 0.000 0.219 65 G HA3 -0.231 3.730 3.960 0.002 0.000 0.219 65 G C 1.809 176.683 174.900 -0.044 0.000 1.141 65 G CA 1.151 46.220 45.100 -0.053 0.000 0.763 65 G HN 0.377 nan 8.290 nan 0.000 0.554 66 V N 0.760 120.664 119.914 -0.016 0.000 2.358 66 V HA -0.159 3.962 4.120 0.002 0.000 0.246 66 V C 3.141 179.229 176.094 -0.010 0.000 1.047 66 V CA 2.295 64.595 62.300 -0.001 0.000 1.035 66 V CB -0.857 30.977 31.823 0.018 0.000 0.658 66 V HN 0.378 nan 8.190 nan 0.000 0.452 67 T N 0.123 114.652 114.554 -0.040 0.000 2.684 67 T HA -0.188 4.163 4.350 0.002 0.000 0.267 67 T C 1.942 176.599 174.700 -0.071 0.000 1.036 67 T CA 1.794 63.865 62.100 -0.047 0.000 1.148 67 T CB -0.257 68.575 68.868 -0.060 0.000 0.863 67 T HN 0.271 nan 8.240 nan 0.000 0.436 68 V N 1.507 121.324 119.914 -0.163 0.000 2.261 68 V HA -0.109 4.012 4.120 0.002 0.000 0.246 68 V C 2.498 178.599 176.094 0.012 0.000 1.047 68 V CA 1.534 63.791 62.300 -0.071 0.000 1.015 68 V CB -0.653 31.131 31.823 -0.064 0.000 0.642 68 V HN 0.450 nan 8.190 nan 0.000 0.446 69 L N 0.549 121.801 121.223 0.049 0.000 2.201 69 L HA -0.136 4.205 4.340 0.002 0.000 0.212 69 L C 2.744 179.727 176.870 0.188 0.000 1.105 69 L CA 1.870 56.812 54.840 0.171 0.000 0.775 69 L CB -1.111 41.039 42.059 0.152 0.000 0.913 69 L HN 0.617 nan 8.230 nan 0.000 0.440 70 T N -2.737 111.873 114.554 0.094 0.000 2.857 70 T HA -0.061 4.289 4.350 0.002 0.000 0.266 70 T C 1.994 176.726 174.700 0.054 0.000 1.048 70 T CA 0.851 63.002 62.100 0.085 0.000 1.139 70 T CB -0.241 68.660 68.868 0.054 0.000 0.874 70 T HN 0.279 nan 8.240 nan 0.000 0.455 71 A N 1.511 124.349 122.820 0.030 0.000 1.898 71 A HA 0.176 4.497 4.320 0.002 0.000 0.216 71 A C 2.319 179.866 177.584 -0.061 0.000 1.181 71 A CA 1.429 53.470 52.037 0.007 0.000 0.620 71 A CB -0.927 18.091 19.000 0.030 0.000 0.819 71 A HN 0.445 nan 8.150 nan 0.000 0.442 72 L N 0.175 121.331 121.223 -0.112 0.000 2.093 72 L HA 0.003 4.344 4.340 0.002 0.000 0.208 72 L C 2.382 179.011 176.870 -0.402 0.000 1.085 72 L CA 2.183 56.834 54.840 -0.315 0.000 0.755 72 L CB -1.034 40.803 42.059 -0.370 0.000 0.904 72 L HN 0.307 nan 8.230 nan 0.000 0.435 73 G N -0.986 107.693 108.800 -0.202 0.000 2.446 73 G HA2 -0.286 3.675 3.960 0.002 0.000 0.217 73 G HA3 -0.286 3.675 3.960 0.002 0.000 0.217 73 G C 1.612 176.412 174.900 -0.166 0.000 1.168 73 G CA 0.818 45.802 45.100 -0.194 0.000 0.771 73 G HN 0.618 nan 8.290 nan 0.000 0.551 74 A N 0.472 123.249 122.820 -0.073 0.000 1.972 74 A HA 0.054 4.375 4.320 0.002 0.000 0.219 74 A C 2.399 179.936 177.584 -0.079 0.000 1.169 74 A CA 1.274 53.280 52.037 -0.052 0.000 0.635 74 A CB -0.302 18.690 19.000 -0.014 0.000 0.810 74 A HN 0.409 nan 8.150 nan 0.000 0.446 75 I N -0.507 119.994 120.570 -0.115 0.000 2.193 75 I HA -0.222 3.949 4.170 0.002 0.000 0.240 75 I C 2.317 178.379 176.117 -0.091 0.000 1.084 75 I CA 1.028 62.281 61.300 -0.078 0.000 1.365 75 I CB -0.318 37.610 38.000 -0.120 0.000 1.064 75 I HN 0.274 nan 8.210 nan 0.000 0.410 76 L N 0.477 121.564 121.223 -0.226 0.000 2.083 76 L HA -0.220 4.121 4.340 0.002 0.000 0.209 76 L C 2.383 179.098 176.870 -0.258 0.000 1.083 76 L CA 1.481 56.190 54.840 -0.218 0.000 0.752 76 L CB -0.589 41.216 42.059 -0.422 0.000 0.899 76 L HN 0.198 nan 8.230 nan 0.000 0.433 77 K N -0.322 119.950 120.400 -0.213 0.000 2.283 77 K HA -0.097 4.224 4.320 0.002 0.000 0.202 77 K C 1.729 178.193 176.600 -0.226 0.000 1.048 77 K CA 0.573 56.756 56.287 -0.174 0.000 0.948 77 K CB 0.092 32.540 32.500 -0.087 0.000 0.742 77 K HN 0.044 nan 8.250 nan 0.000 0.458 78 K N 1.269 121.539 120.400 -0.218 0.000 2.487 78 K HA 0.040 4.361 4.320 0.002 0.000 0.192 78 K C 0.349 176.696 176.600 -0.421 0.000 1.027 78 K CA 0.386 56.553 56.287 -0.201 0.000 1.054 78 K CB 0.088 32.554 32.500 -0.056 0.000 0.824 78 K HN 0.136 nan 8.250 nan 0.000 0.510 79 K N -1.420 118.505 120.400 -0.791 0.000 1.673 79 K HA -0.276 4.045 4.320 0.002 0.000 0.127 79 K C 1.330 177.261 176.600 -1.114 0.000 1.035 79 K CA 1.769 57.000 56.287 -1.760 0.000 0.314 79 K CB -1.683 29.782 32.500 -1.725 0.000 0.670 79 K HN 0.358 nan 8.250 nan 0.000 0.842 80 G N 1.139 109.459 108.800 -0.801 0.000 3.026 80 G HA2 -0.036 3.925 3.960 0.002 0.000 0.208 80 G HA3 -0.036 3.925 3.960 0.002 0.000 0.208 80 G C -0.164 174.204 174.900 -0.886 0.000 1.169 80 G CA 0.301 45.062 45.100 -0.566 0.000 0.788 80 G HN 0.407 nan 8.290 nan 0.000 0.533 81 H N -0.120 118.751 119.070 -0.331 0.000 2.439 81 H HA 0.152 4.710 4.556 0.003 0.000 0.228 81 H C -0.096 175.155 175.328 -0.129 0.000 1.423 81 H CA -0.480 55.443 56.048 -0.207 0.000 1.386 81 H CB -0.424 29.258 29.762 -0.133 0.000 1.641 81 H HN 0.704 nan 8.280 nan 0.000 0.508 82 H N -0.588 118.490 119.070 0.013 0.000 2.469 82 H HA 0.241 4.797 4.556 0.000 0.000 0.286 82 H C 0.059 175.404 175.328 0.028 0.000 1.106 82 H CA -0.262 55.789 56.048 0.005 0.000 1.055 82 H CB 0.605 30.363 29.762 -0.006 0.000 1.618 82 H HN 0.145 nan 8.280 nan 0.000 0.559 83 E N 2.096 122.438 120.200 0.236 0.000 2.038 83 E HA -0.158 4.193 4.350 0.002 0.000 0.195 83 E C 2.468 179.127 176.600 0.099 0.000 1.000 83 E CA 1.786 58.284 56.400 0.163 0.000 0.803 83 E CB -0.118 29.647 29.700 0.108 0.000 0.750 83 E HN 0.621 nan 8.360 nan 0.000 0.448 84 A N 0.802 123.669 122.820 0.079 0.000 1.933 84 A HA -0.218 4.103 4.320 0.002 0.000 0.218 84 A C 1.895 179.508 177.584 0.048 0.000 1.175 84 A CA 1.697 53.765 52.037 0.052 0.000 0.628 84 A CB -0.420 18.604 19.000 0.039 0.000 0.814 84 A HN 0.120 nan 8.150 nan 0.000 0.444 85 E N -0.115 120.119 120.200 0.056 0.000 2.152 85 E HA 0.015 4.366 4.350 0.002 0.000 0.192 85 E C 1.855 178.470 176.600 0.026 0.000 0.983 85 E CA 0.563 56.988 56.400 0.040 0.000 0.818 85 E CB -0.231 29.491 29.700 0.038 0.000 0.758 85 E HN 0.604 nan 8.360 nan 0.000 0.467 86 L N 0.472 121.699 121.223 0.007 0.000 2.179 86 L HA -0.094 4.247 4.340 0.002 0.000 0.208 86 L C 1.998 178.863 176.870 -0.008 0.000 1.096 86 L CA 0.893 55.711 54.840 -0.036 0.000 0.779 86 L CB -0.223 41.770 42.059 -0.110 0.000 0.922 86 L HN 0.098 nan 8.230 nan 0.000 0.443 87 K N 0.293 120.704 120.400 0.019 0.000 2.015 87 K HA -0.223 4.098 4.320 0.002 0.000 0.216 87 K C -0.318 176.305 176.600 0.039 0.000 1.052 87 K CA 1.915 58.219 56.287 0.028 0.000 0.937 87 K CB -1.315 31.204 32.500 0.031 0.000 0.719 87 K HN 0.290 nan 8.250 nan 0.000 0.446 88 P HA -0.138 nan 4.420 nan 0.000 0.217 88 P C 1.311 178.672 177.300 0.102 0.000 1.151 88 P CA 0.786 63.924 63.100 0.064 0.000 0.828 88 P CB 0.120 31.860 31.700 0.067 0.000 0.788 89 L N -0.155 121.124 121.223 0.093 0.000 2.005 89 L HA -0.061 4.280 4.340 0.002 0.000 0.207 89 L C 2.317 179.266 176.870 0.132 0.000 1.072 89 L CA 2.041 56.947 54.840 0.109 0.000 0.744 89 L CB -1.513 40.551 42.059 0.008 0.000 0.895 89 L HN -0.128 nan 8.230 nan 0.000 0.433 90 A N -1.218 121.641 122.820 0.065 0.000 1.940 90 A HA -0.287 4.034 4.320 0.002 0.000 0.219 90 A C 2.238 179.946 177.584 0.206 0.000 1.176 90 A CA 1.840 53.968 52.037 0.153 0.000 0.631 90 A CB -0.697 18.342 19.000 0.065 0.000 0.814 90 A HN 0.575 nan 8.150 nan 0.000 0.446 91 Q N 0.872 120.735 119.800 0.105 0.000 2.020 91 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 91 Q C 2.341 178.321 176.000 -0.034 0.000 0.982 91 Q CA 2.887 58.707 55.803 0.028 0.000 0.838 91 Q CB -0.526 28.222 28.738 0.016 0.000 0.899 91 Q HN 0.735 nan 8.270 nan 0.000 0.423 92 S N -1.194 114.516 115.700 0.017 0.000 2.368 92 S HA -0.161 4.310 4.470 0.002 0.000 0.224 92 S C 1.680 176.107 174.600 -0.287 0.000 1.029 92 S CA 1.226 59.331 58.200 -0.158 0.000 0.988 92 S CB -0.671 62.511 63.200 -0.030 0.000 0.838 92 S HN 0.558 nan 8.310 nan 0.000 0.462 93 H N 1.600 120.656 119.070 -0.023 0.000 2.495 93 H HA 0.418 4.975 4.556 0.002 0.000 0.287 93 H C 2.272 177.470 175.328 -0.217 0.000 1.033 93 H CA 0.924 57.019 56.048 0.077 0.000 1.307 93 H CB -0.413 29.517 29.762 0.280 0.000 1.401 93 H HN 0.604 nan 8.280 nan 0.000 0.555 94 A N -0.180 122.442 122.820 -0.331 0.000 1.871 94 A HA -0.085 4.236 4.320 0.002 0.000 0.211 94 A C 2.443 179.408 177.584 -1.032 0.000 1.207 94 A CA 1.593 53.003 52.037 -1.045 0.000 0.620 94 A CB -0.706 17.808 19.000 -0.809 0.000 0.860 94 A HN 0.513 nan 8.150 nan 0.000 0.450 95 T N -2.638 111.578 114.554 -0.564 0.000 2.939 95 T HA 0.031 4.382 4.350 0.002 0.000 0.254 95 T C 1.883 176.356 174.700 -0.378 0.000 1.041 95 T CA 1.541 63.385 62.100 -0.427 0.000 1.142 95 T CB -0.060 68.648 68.868 -0.266 0.000 0.874 95 T HN 0.255 nan 8.240 nan 0.000 0.452 96 K N 0.530 120.673 120.400 -0.428 0.000 2.029 96 K HA 0.038 4.359 4.320 0.002 0.000 0.205 96 K C 2.318 178.676 176.600 -0.403 0.000 1.042 96 K CA 1.146 57.166 56.287 -0.445 0.000 0.949 96 K CB -0.369 31.768 32.500 -0.605 0.000 0.740 96 K HN 0.432 nan 8.250 nan 0.000 0.442 97 H N 1.041 119.945 119.070 -0.276 0.000 2.512 97 H HA 0.203 4.760 4.556 0.001 0.000 0.279 97 H C -0.173 175.003 175.328 -0.254 0.000 0.999 97 H CA 0.695 56.567 56.048 -0.293 0.000 1.283 97 H CB 0.011 29.518 29.762 -0.425 0.000 1.421 97 H HN 0.154 nan 8.280 nan 0.000 0.554 98 K N 0.831 121.070 120.400 -0.269 0.000 3.619 98 K HA -0.119 4.202 4.320 0.002 0.000 0.275 98 K C -0.952 175.616 176.600 -0.055 0.000 0.993 98 K CA 0.108 56.198 56.287 -0.329 0.000 0.787 98 K CB -1.227 31.165 32.500 -0.180 0.000 1.431 98 K HN 0.152 nan 8.250 nan 0.000 0.451 99 I N 2.155 122.740 120.570 0.024 0.000 2.306 99 I HA 0.209 4.380 4.170 0.002 0.000 0.288 99 I C -1.525 174.754 176.117 0.270 0.000 1.036 99 I CA -2.759 58.634 61.300 0.155 0.000 1.221 99 I CB 0.290 38.491 38.000 0.335 0.000 1.385 99 I HN 0.063 nan 8.210 nan 0.000 0.472 100 P HA 0.125 nan 4.420 nan 0.000 0.269 100 P C 1.180 178.495 177.300 0.025 0.000 1.215 100 P CA -0.340 62.717 63.100 -0.072 0.000 0.780 100 P CB 1.533 32.988 31.700 -0.408 0.000 0.898 101 I N 1.266 121.873 120.570 0.063 0.000 2.315 101 I HA -0.236 3.935 4.170 0.002 0.000 0.251 101 I C 2.205 178.247 176.117 -0.125 0.000 1.125 101 I CA 1.773 63.032 61.300 -0.069 0.000 1.392 101 I CB -1.353 36.565 38.000 -0.136 0.000 1.065 101 I HN 0.449 nan 8.210 nan 0.000 0.424 102 K N 0.754 121.048 120.400 -0.177 0.000 2.103 102 K HA -0.205 4.116 4.320 0.002 0.000 0.207 102 K C 2.043 178.264 176.600 -0.633 0.000 1.048 102 K CA 1.497 57.559 56.287 -0.374 0.000 0.930 102 K CB -0.329 32.004 32.500 -0.279 0.000 0.716 102 K HN 0.168 nan 8.250 nan 0.000 0.444 103 Y N 0.420 120.458 120.300 -0.438 0.000 2.293 103 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 103 Y C 1.812 177.681 175.900 -0.051 0.000 1.137 103 Y CA 0.596 58.579 58.100 -0.194 0.000 1.202 103 Y CB -0.433 38.114 38.460 0.145 0.000 0.990 103 Y HN -0.005 nan 8.280 nan 0.000 0.537 104 L N -0.358 120.940 121.223 0.125 0.000 2.217 104 L HA -0.158 4.183 4.340 0.002 0.000 0.211 104 L C 2.399 179.326 176.870 0.095 0.000 1.107 104 L CA 1.368 56.300 54.840 0.154 0.000 0.783 104 L CB -0.386 41.725 42.059 0.088 0.000 0.919 104 L HN 0.217 nan 8.230 nan 0.000 0.442 105 E N 0.368 120.533 120.200 -0.059 0.000 2.072 105 E HA -0.192 4.159 4.350 0.002 0.000 0.190 105 E C 2.203 178.841 176.600 0.064 0.000 0.982 105 E CA 1.054 57.428 56.400 -0.044 0.000 0.803 105 E CB 0.063 29.668 29.700 -0.157 0.000 0.755 105 E HN 0.298 nan 8.360 nan 0.000 0.453 106 F N 1.122 121.064 119.950 -0.014 0.000 2.102 106 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 106 F C 2.403 178.215 175.800 0.021 0.000 1.105 106 F CA 0.711 58.627 58.000 -0.140 0.000 1.239 106 F CB -0.842 37.875 39.000 -0.473 0.000 0.991 106 F HN 0.103 nan 8.300 nan 0.000 0.474 107 I N -0.934 119.794 120.570 0.264 0.000 2.493 107 I HA -0.253 3.918 4.170 0.002 0.000 0.254 107 I C 2.184 178.401 176.117 0.168 0.000 1.160 107 I CA 0.877 62.299 61.300 0.202 0.000 1.445 107 I CB -0.186 37.940 38.000 0.211 0.000 1.086 107 I HN 0.011 nan 8.210 nan 0.000 0.433 108 S N 0.572 116.374 115.700 0.170 0.000 2.368 108 S HA -0.187 4.284 4.470 0.002 0.000 0.224 108 S C 1.689 176.389 174.600 0.167 0.000 1.029 108 S CA 1.351 59.639 58.200 0.148 0.000 0.988 108 S CB -0.197 63.088 63.200 0.143 0.000 0.838 108 S HN 0.526 nan 8.310 nan 0.000 0.462 109 E N 1.383 121.696 120.200 0.187 0.000 2.077 109 E HA -0.088 4.263 4.350 0.002 0.000 0.193 109 E C 2.331 179.049 176.600 0.196 0.000 0.989 109 E CA 1.028 57.546 56.400 0.197 0.000 0.800 109 E CB -0.246 29.586 29.700 0.221 0.000 0.746 109 E HN 0.503 nan 8.360 nan 0.000 0.452 110 A N 1.094 124.017 122.820 0.172 0.000 1.902 110 A HA -0.165 4.156 4.320 0.002 0.000 0.217 110 A C 2.180 179.858 177.584 0.156 0.000 1.181 110 A CA 1.047 53.166 52.037 0.138 0.000 0.623 110 A CB -0.557 18.493 19.000 0.084 0.000 0.818 110 A HN 0.134 nan 8.150 nan 0.000 0.443 111 I N -0.338 120.321 120.570 0.150 0.000 2.179 111 I HA -0.267 3.903 4.170 0.002 0.000 0.242 111 I C 2.285 178.495 176.117 0.155 0.000 1.088 111 I CA 1.420 62.810 61.300 0.151 0.000 1.357 111 I CB -0.311 37.785 38.000 0.160 0.000 1.051 111 I HN 0.299 nan 8.210 nan 0.000 0.409 112 I N -0.170 120.527 120.570 0.211 0.000 2.286 112 I HA -0.329 3.842 4.170 0.002 0.000 0.248 112 I C 2.621 178.913 176.117 0.292 0.000 1.115 112 I CA 1.469 62.948 61.300 0.298 0.000 1.392 112 I CB -0.531 37.675 38.000 0.342 0.000 1.065 112 I HN 0.282 nan 8.210 nan 0.000 0.418 113 H N 0.508 119.672 119.070 0.156 0.000 2.321 113 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 113 H C 2.168 177.557 175.328 0.102 0.000 1.087 113 H CA 1.912 58.038 56.048 0.131 0.000 1.319 113 H CB 0.010 29.821 29.762 0.082 0.000 1.379 113 H HN 0.021 nan 8.280 nan 0.000 0.501 114 V N 0.564 120.552 119.914 0.124 0.000 2.427 114 V HA -0.219 3.902 4.120 0.002 0.000 0.248 114 V C 2.597 178.634 176.094 -0.095 0.000 1.051 114 V CA 1.595 63.894 62.300 -0.001 0.000 1.048 114 V CB -0.543 31.290 31.823 0.018 0.000 0.666 114 V HN 0.417 nan 8.190 nan 0.000 0.456 115 L N -0.491 120.658 121.223 -0.122 0.000 2.046 115 L HA -0.226 4.115 4.340 0.002 0.000 0.208 115 L C 2.584 179.278 176.870 -0.294 0.000 1.077 115 L CA 2.110 56.748 54.840 -0.338 0.000 0.747 115 L CB -0.756 40.733 42.059 -0.949 0.000 0.896 115 L HN 0.457 nan 8.230 nan 0.000 0.432 116 H N -0.359 118.633 119.070 -0.130 0.000 2.357 116 H HA -0.123 4.437 4.556 0.005 0.000 0.301 116 H C 2.404 177.700 175.328 -0.054 0.000 1.082 116 H CA 1.846 57.977 56.048 0.138 0.000 1.342 116 H CB 0.160 30.025 29.762 0.171 0.000 1.389 116 H HN 0.133 nan 8.280 nan 0.000 0.511 117 S N -0.017 115.592 115.700 -0.151 0.000 2.356 117 S HA -0.101 4.370 4.470 0.002 0.000 0.223 117 S C 2.043 176.469 174.600 -0.290 0.000 1.032 117 S CA 1.491 59.556 58.200 -0.224 0.000 1.005 117 S CB -0.064 63.020 63.200 -0.193 0.000 0.867 117 S HN 0.471 nan 8.310 nan 0.000 0.449 118 R N -0.064 120.197 120.500 -0.398 0.000 2.173 118 R HA 0.126 4.467 4.340 0.002 0.000 0.208 118 R C 0.151 175.976 176.300 -0.792 0.000 1.035 118 R CA 0.729 56.442 56.100 -0.646 0.000 1.004 118 R CB 0.136 29.892 30.300 -0.906 0.000 0.917 118 R HN 0.423 nan 8.270 nan 0.000 0.462 119 H N -0.238 118.769 119.070 -0.104 0.000 2.716 119 H HA 0.172 4.729 4.556 0.001 0.000 0.230 119 H C -2.005 173.328 175.328 0.008 0.000 1.401 119 H CA -1.803 54.215 56.048 -0.050 0.000 1.168 119 H CB 0.851 30.582 29.762 -0.052 0.000 1.935 119 H HN 0.071 nan 8.280 nan 0.000 0.538 120 P HA -0.135 nan 4.420 nan 0.000 0.218 120 P C 1.728 179.069 177.300 0.070 0.000 1.148 120 P CA 1.326 64.397 63.100 -0.049 0.000 0.822 120 P CB 0.032 31.615 31.700 -0.195 0.000 0.784 121 G N -0.073 108.774 108.800 0.078 0.000 2.443 121 G HA2 -0.151 3.810 3.960 0.002 0.000 0.219 121 G HA3 -0.151 3.810 3.960 0.002 0.000 0.219 121 G C 1.077 176.061 174.900 0.139 0.000 1.131 121 G CA 0.589 45.743 45.100 0.090 0.000 0.775 121 G HN 0.240 nan 8.290 nan 0.000 0.547 122 D N -1.033 119.491 120.400 0.207 0.000 2.462 122 D HA 0.164 4.805 4.640 0.002 0.000 0.221 122 D C -0.650 175.878 176.300 0.381 0.000 1.173 122 D CA -0.314 53.848 54.000 0.270 0.000 0.831 122 D CB 0.578 41.543 40.800 0.275 0.000 1.001 122 D HN 0.217 nan 8.370 nan 0.000 0.499 123 F N 1.206 121.224 119.950 0.113 0.000 2.576 123 F HA 0.352 4.881 4.527 0.005 0.000 0.365 123 F C 0.740 176.618 175.800 0.131 0.000 1.506 123 F CA -0.775 57.303 58.000 0.129 0.000 1.113 123 F CB 0.564 39.658 39.000 0.157 0.000 1.293 123 F HN -0.205 nan 8.300 nan 0.000 0.540 124 G N 0.372 109.185 108.800 0.021 0.000 2.553 124 G HA2 0.387 4.348 3.960 0.002 0.000 0.278 124 G HA3 0.387 4.348 3.960 0.002 0.000 0.278 124 G C 1.123 175.935 174.900 -0.146 0.000 1.349 124 G CA -0.003 45.085 45.100 -0.020 0.000 1.037 124 G HN 0.450 nan 8.290 nan 0.000 0.508 125 A N -0.528 122.233 122.820 -0.098 0.000 1.917 125 A HA -0.122 4.199 4.320 0.002 0.000 0.219 125 A C 2.020 179.515 177.584 -0.148 0.000 1.182 125 A CA 2.429 54.391 52.037 -0.126 0.000 0.633 125 A CB -0.589 18.367 19.000 -0.072 0.000 0.819 125 A HN 0.533 nan 8.150 nan 0.000 0.448 126 D N -0.016 120.319 120.400 -0.109 0.000 2.097 126 D HA -0.046 4.595 4.640 0.002 0.000 0.195 126 D C 2.243 178.471 176.300 -0.120 0.000 0.989 126 D CA 1.641 55.584 54.000 -0.095 0.000 0.827 126 D CB -0.567 40.197 40.800 -0.060 0.000 0.966 126 D HN 0.440 nan 8.370 nan 0.000 0.456 127 A N 0.706 123.443 122.820 -0.137 0.000 1.930 127 A HA -0.224 4.097 4.320 0.002 0.000 0.217 127 A C 2.140 179.525 177.584 -0.331 0.000 1.175 127 A CA 1.731 53.698 52.037 -0.118 0.000 0.627 127 A CB -0.677 18.333 19.000 0.016 0.000 0.815 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 Q N -0.567 118.831 119.800 -0.670 0.000 2.084 128 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 128 Q C 2.045 177.893 176.000 -0.254 0.000 0.978 128 Q CA 1.642 56.990 55.803 -0.758 0.000 0.844 128 Q CB -0.513 27.835 28.738 -0.649 0.000 0.898 128 Q HN 0.566 nan 8.270 nan 0.000 0.426 129 G N 0.201 108.888 108.800 -0.189 0.000 2.418 129 G HA2 -0.231 3.729 3.960 0.002 0.000 0.217 129 G HA3 -0.231 3.729 3.960 0.002 0.000 0.217 129 G C 1.437 176.279 174.900 -0.097 0.000 1.158 129 G CA 0.834 45.867 45.100 -0.112 0.000 0.771 129 G HN 0.494 nan 8.290 nan 0.000 0.545 130 A N 0.275 123.033 122.820 -0.103 0.000 1.898 130 A HA 0.045 4.365 4.320 0.002 0.000 0.216 130 A C 2.306 179.842 177.584 -0.080 0.000 1.181 130 A CA 2.175 54.142 52.037 -0.116 0.000 0.620 130 A CB -0.350 18.595 19.000 -0.091 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.501 120.124 119.600 0.038 0.000 2.175 131 M HA -0.102 4.378 4.480 0.002 0.000 0.264 131 M C 1.649 177.999 176.300 0.083 0.000 1.063 131 M CA 2.070 57.453 55.300 0.139 0.000 1.119 131 M CB -0.812 32.036 32.600 0.413 0.000 1.377 131 M HN 0.493 nan 8.290 nan 0.000 0.415 132 N N 0.047 118.780 118.700 0.055 0.000 2.120 132 N HA -0.161 4.580 4.740 0.002 0.000 0.188 132 N C 1.514 177.025 175.510 0.002 0.000 1.024 132 N CA 1.741 54.817 53.050 0.043 0.000 0.852 132 N CB -0.085 38.414 38.487 0.020 0.000 1.003 132 N HN 0.436 nan 8.380 nan 0.000 0.424 133 K N -0.252 120.114 120.400 -0.056 0.000 2.057 133 K HA -0.050 4.271 4.320 0.002 0.000 0.207 133 K C 2.023 178.560 176.600 -0.105 0.000 1.049 133 K CA 1.241 57.468 56.287 -0.100 0.000 0.931 133 K CB -0.262 32.132 32.500 -0.176 0.000 0.714 133 K HN 0.275 nan 8.250 nan 0.000 0.440 134 A N 1.404 124.137 122.820 -0.145 0.000 1.902 134 A HA -0.129 4.192 4.320 0.002 0.000 0.217 134 A C 2.095 179.731 177.584 0.087 0.000 1.181 134 A CA 1.266 53.255 52.037 -0.079 0.000 0.623 134 A CB -0.581 18.384 19.000 -0.059 0.000 0.818 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -0.928 120.334 121.223 0.065 0.000 2.156 135 L HA -0.139 4.202 4.340 0.002 0.000 0.208 135 L C 2.488 179.463 176.870 0.174 0.000 1.095 135 L CA 1.207 56.116 54.840 0.116 0.000 0.770 135 L CB -0.549 41.560 42.059 0.082 0.000 0.914 135 L HN 0.470 nan 8.230 nan 0.000 0.439 136 E N 0.150 120.407 120.200 0.096 0.000 2.106 136 E HA -0.236 4.115 4.350 0.002 0.000 0.192 136 E C 2.101 178.746 176.600 0.074 0.000 0.984 136 E CA 0.901 57.340 56.400 0.065 0.000 0.806 136 E CB -0.072 29.642 29.700 0.023 0.000 0.750 136 E HN 0.247 nan 8.360 nan 0.000 0.458 137 L N 0.693 121.980 121.223 0.107 0.000 2.046 137 L HA -0.156 4.185 4.340 0.002 0.000 0.208 137 L C 2.114 179.107 176.870 0.205 0.000 1.077 137 L CA 1.513 56.445 54.840 0.153 0.000 0.747 137 L CB -0.562 41.623 42.059 0.210 0.000 0.896 137 L HN 0.080 nan 8.230 nan 0.000 0.432 138 F N 0.550 120.536 119.950 0.060 0.000 2.095 138 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 138 F C 2.524 178.262 175.800 -0.104 0.000 1.104 138 F CA 1.915 59.876 58.000 -0.066 0.000 1.232 138 F CB -0.349 38.600 39.000 -0.084 0.000 0.987 138 F HN 0.024 nan 8.300 nan 0.000 0.475 139 R N 0.312 120.728 120.500 -0.141 0.000 2.075 139 R HA -0.158 4.183 4.340 0.002 0.000 0.232 139 R C 2.390 178.530 176.300 -0.266 0.000 1.126 139 R CA 1.573 57.498 56.100 -0.292 0.000 0.963 139 R CB -0.564 29.678 30.300 -0.097 0.000 0.858 139 R HN 0.317 nan 8.270 nan 0.000 0.435 140 K N 0.918 121.240 120.400 -0.130 0.000 2.032 140 K HA -0.185 4.136 4.320 0.002 0.000 0.209 140 K C 1.374 177.904 176.600 -0.117 0.000 1.048 140 K CA 2.007 58.236 56.287 -0.097 0.000 0.927 140 K CB 0.014 32.496 32.500 -0.030 0.000 0.712 140 K HN 0.024 nan 8.250 nan 0.000 0.441 141 D N 0.571 120.911 120.400 -0.100 0.000 2.144 141 D HA -0.116 4.525 4.640 0.002 0.000 0.200 141 D C 1.908 178.092 176.300 -0.193 0.000 0.978 141 D CA 0.959 54.910 54.000 -0.081 0.000 0.833 141 D CB -0.062 40.762 40.800 0.041 0.000 0.961 141 D HN 0.298 nan 8.370 nan 0.000 0.470 142 I N 0.972 121.314 120.570 -0.380 0.000 2.252 142 I HA -0.222 3.949 4.170 0.002 0.000 0.245 142 I C 2.400 178.206 176.117 -0.519 0.000 1.102 142 I CA 0.792 61.789 61.300 -0.505 0.000 1.385 142 I CB -0.169 37.352 38.000 -0.797 0.000 1.064 142 I HN -0.074 nan 8.210 nan 0.000 0.414 143 A N 0.870 123.421 122.820 -0.449 0.000 1.908 143 A HA -0.200 4.121 4.320 0.002 0.000 0.218 143 A C 2.550 180.077 177.584 -0.095 0.000 1.181 143 A CA 1.898 53.755 52.037 -0.300 0.000 0.627 143 A CB -0.771 18.107 19.000 -0.203 0.000 0.818 143 A HN 0.439 nan 8.150 nan 0.000 0.445 144 A N -0.358 122.412 122.820 -0.083 0.000 1.902 144 A HA -0.155 4.166 4.320 0.002 0.000 0.217 144 A C 2.083 179.682 177.584 0.025 0.000 1.181 144 A CA 1.837 53.863 52.037 -0.018 0.000 0.623 144 A CB -0.320 18.669 19.000 -0.018 0.000 0.818 144 A HN 0.363 nan 8.150 nan 0.000 0.443 145 K N -1.057 119.359 120.400 0.027 0.000 2.097 145 K HA -0.077 4.244 4.320 0.002 0.000 0.205 145 K C 1.814 178.539 176.600 0.209 0.000 1.050 145 K CA 1.092 57.434 56.287 0.091 0.000 0.938 145 K CB -0.677 31.868 32.500 0.076 0.000 0.718 145 K HN 0.577 nan 8.250 nan 0.000 0.442 146 Y N 1.821 122.131 120.300 0.016 0.000 2.128 146 Y HA -0.168 4.383 4.550 0.003 0.000 0.284 146 Y C 2.470 178.398 175.900 0.048 0.000 1.154 146 Y CA 0.960 59.104 58.100 0.074 0.000 1.149 146 Y CB -0.566 37.944 38.460 0.083 0.000 0.976 146 Y HN 0.082 nan 8.280 nan 0.000 0.505 147 K N 0.521 121.029 120.400 0.180 0.000 2.097 147 K HA -0.239 4.082 4.320 0.002 0.000 0.206 147 K C 2.141 178.780 176.600 0.064 0.000 1.049 147 K CA 1.616 57.954 56.287 0.084 0.000 0.933 147 K CB -0.150 32.378 32.500 0.045 0.000 0.717 147 K HN 0.402 nan 8.250 nan 0.000 0.442 148 E N 0.248 120.489 120.200 0.069 0.000 2.038 148 E HA -0.205 4.146 4.350 0.002 0.000 0.195 148 E C 1.435 178.060 176.600 0.040 0.000 1.000 148 E CA 1.214 57.643 56.400 0.047 0.000 0.803 148 E CB 0.047 29.775 29.700 0.047 0.000 0.750 148 E HN 0.207 nan 8.360 nan 0.000 0.448 149 L N -0.167 121.087 121.223 0.052 0.000 2.599 149 L HA 0.197 4.538 4.340 0.002 0.000 0.230 149 L C 1.277 178.165 176.870 0.031 0.000 1.141 149 L CA 1.066 55.923 54.840 0.028 0.000 0.877 149 L CB 0.341 42.404 42.059 0.007 0.000 1.009 149 L HN 0.390 nan 8.230 nan 0.000 0.447 150 G N -1.671 107.155 108.800 0.045 0.000 2.160 150 G HA2 -0.368 3.593 3.960 0.002 0.000 0.244 150 G HA3 -0.368 3.593 3.960 0.002 0.000 0.244 150 G C 0.116 175.047 174.900 0.051 0.000 1.022 150 G CA 0.342 45.462 45.100 0.033 0.000 0.741 150 G HN 0.274 nan 8.290 nan 0.000 0.508 151 Y N 0.000 120.244 120.300 -0.094 0.000 2.660 151 Y HA 0.000 4.551 4.550 0.003 0.000 0.201 151 Y CA 0.000 57.998 58.100 -0.170 0.000 1.940 151 Y CB 0.000 38.230 38.460 -0.384 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758