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 2mgk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 V N 2.090 122.000 119.914 -0.006 0.000 2.567 1 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 1 V C -0.900 175.179 176.094 -0.026 0.000 1.047 1 V CA -0.558 61.750 62.300 0.014 0.000 0.880 1 V CB 1.996 33.832 31.823 0.022 0.000 1.009 1 V HN 0.690 nan 8.190 nan 0.000 0.429 2 L N 3.878 125.064 121.223 -0.062 0.000 2.417 2 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 2 L C 1.032 177.852 176.870 -0.084 0.000 1.158 2 L CA 0.828 55.510 54.840 -0.265 0.000 0.819 2 L CB 1.557 43.054 42.059 -0.937 0.000 1.112 2 L HN 0.902 nan 8.230 nan 0.000 0.458 3 S N 0.566 116.208 115.700 -0.098 0.000 2.655 3 S HA 0.190 4.660 4.470 -0.000 0.000 0.265 3 S C 0.910 175.585 174.600 0.125 0.000 1.240 3 S CA -0.218 57.998 58.200 0.027 0.000 0.986 3 S CB 0.865 64.062 63.200 -0.004 0.000 0.985 3 S HN 0.618 nan 8.310 nan 0.000 0.562 4 E N 0.873 121.177 120.200 0.173 0.000 2.150 4 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 4 E C 1.957 178.652 176.600 0.158 0.000 0.985 4 E CA 1.620 58.159 56.400 0.233 0.000 0.814 4 E CB -1.122 28.667 29.700 0.149 0.000 0.752 4 E HN 0.832 nan 8.360 nan 0.000 0.466 5 G N 0.106 108.950 108.800 0.073 0.000 2.443 5 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 5 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 5 G C 1.358 176.269 174.900 0.019 0.000 1.131 5 G CA 0.740 45.865 45.100 0.041 0.000 0.775 5 G HN 0.340 nan 8.290 nan 0.000 0.547 6 E N -0.419 119.757 120.200 -0.040 0.000 2.046 6 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 6 E C 2.172 178.711 176.600 -0.102 0.000 0.982 6 E CA 0.485 56.807 56.400 -0.131 0.000 0.800 6 E CB -0.206 29.330 29.700 -0.274 0.000 0.756 6 E HN 0.659 nan 8.360 nan 0.000 0.449 7 W N 1.942 123.257 121.300 0.025 0.000 2.325 7 W HA -0.219 4.441 4.660 -0.000 0.000 0.299 7 W C 2.456 179.003 176.519 0.047 0.000 1.215 7 W CA 0.887 58.249 57.345 0.030 0.000 1.244 7 W CB -0.022 29.452 29.460 0.025 0.000 1.140 7 W HN 0.150 nan 8.180 nan 0.000 0.523 8 Q N 0.024 119.977 119.800 0.255 0.000 2.050 8 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 8 Q C 2.209 178.318 176.000 0.181 0.000 0.980 8 Q CA 1.501 57.417 55.803 0.188 0.000 0.840 8 Q CB -0.716 28.091 28.738 0.115 0.000 0.898 8 Q HN 0.402 nan 8.270 nan 0.000 0.424 9 L N 0.075 121.375 121.223 0.128 0.000 2.127 9 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 9 L C 2.287 179.282 176.870 0.208 0.000 1.089 9 L CA 0.689 55.612 54.840 0.140 0.000 0.757 9 L CB -0.349 41.746 42.059 0.060 0.000 0.899 9 L HN 0.095 nan 8.230 nan 0.000 0.434 10 V N -0.267 119.764 119.914 0.194 0.000 2.407 10 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 10 V C 2.119 178.381 176.094 0.280 0.000 1.041 10 V CA 1.279 63.716 62.300 0.228 0.000 1.040 10 V CB -0.144 31.793 31.823 0.190 0.000 0.671 10 V HN 0.357 nan 8.190 nan 0.000 0.455 11 L N -0.728 120.663 121.223 0.281 0.000 2.492 11 L HA -0.009 4.330 4.340 -0.000 0.000 0.223 11 L C 2.353 179.365 176.870 0.237 0.000 1.132 11 L CA 0.780 55.775 54.840 0.259 0.000 0.850 11 L CB -0.561 41.623 42.059 0.208 0.000 0.966 11 L HN 0.438 nan 8.230 nan 0.000 0.454 12 H N -0.442 118.710 119.070 0.138 0.000 2.372 12 H HA -0.082 4.473 4.556 -0.001 0.000 0.301 12 H C 2.031 177.390 175.328 0.053 0.000 1.065 12 H CA 1.527 57.626 56.048 0.085 0.000 1.364 12 H CB 0.238 30.047 29.762 0.077 0.000 1.406 12 H HN 0.015 nan 8.280 nan 0.000 0.521 13 V N 0.328 120.275 119.914 0.054 0.000 2.951 13 V HA -0.094 4.025 4.120 -0.000 0.000 0.255 13 V C 1.891 177.881 176.094 -0.172 0.000 1.088 13 V CA 1.116 63.351 62.300 -0.109 0.000 1.109 13 V CB -0.513 31.384 31.823 0.124 0.000 0.724 13 V HN 0.677 nan 8.190 nan 0.000 0.471 14 W N 0.344 121.553 121.300 -0.152 0.000 2.436 14 W HA -0.087 4.573 4.660 -0.000 0.000 0.284 14 W C 2.171 178.562 176.519 -0.214 0.000 1.225 14 W CA 1.185 58.426 57.345 -0.173 0.000 1.271 14 W CB -0.082 29.332 29.460 -0.075 0.000 1.114 14 W HN 0.407 nan 8.180 nan 0.000 0.559 15 A N 0.751 123.492 122.820 -0.131 0.000 2.019 15 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 15 A C 1.953 179.346 177.584 -0.318 0.000 1.164 15 A CA 1.328 53.252 52.037 -0.188 0.000 0.644 15 A CB -0.433 18.498 19.000 -0.114 0.000 0.805 15 A HN 0.048 nan 8.150 nan 0.000 0.449 16 K N -0.234 119.901 120.400 -0.441 0.000 2.007 16 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 16 K C 1.992 178.267 176.600 -0.541 0.000 1.047 16 K CA 1.195 57.202 56.287 -0.466 0.000 0.937 16 K CB -1.285 30.796 32.500 -0.699 0.000 0.718 16 K HN 0.295 nan 8.250 nan 0.000 0.438 17 V N 2.450 121.851 119.914 -0.855 0.000 2.278 17 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 17 V C 2.007 177.570 176.094 -0.884 0.000 1.062 17 V CA 1.943 63.508 62.300 -1.225 0.000 1.038 17 V CB -0.554 30.320 31.823 -1.582 0.000 0.646 17 V HN 0.421 nan 8.190 nan 0.000 0.447 18 E N -0.131 119.637 120.200 -0.720 0.000 2.463 18 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 18 E C 2.092 178.551 176.600 -0.234 0.000 1.045 18 E CA 0.807 56.960 56.400 -0.412 0.000 0.872 18 E CB -0.232 29.292 29.700 -0.294 0.000 0.797 18 E HN 0.663 nan 8.360 nan 0.000 0.538 19 A N 1.282 123.975 122.820 -0.212 0.000 2.066 19 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 19 A C 1.001 178.554 177.584 -0.052 0.000 1.157 19 A CA 0.844 52.820 52.037 -0.101 0.000 0.670 19 A CB 0.364 19.328 19.000 -0.061 0.000 0.804 19 A HN 0.082 nan 8.150 nan 0.000 0.453 20 D N -1.148 119.229 120.400 -0.038 0.000 2.586 20 D HA 0.328 4.968 4.640 -0.000 0.000 0.254 20 D C 0.640 176.987 176.300 0.077 0.000 1.248 20 D CA -0.256 53.769 54.000 0.042 0.000 0.843 20 D CB 0.538 41.397 40.800 0.098 0.000 1.332 20 D HN -0.120 nan 8.370 nan 0.000 0.523 21 V N 1.810 121.706 119.914 -0.030 0.000 2.307 21 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 21 V C 2.546 178.644 176.094 0.007 0.000 1.045 21 V CA 2.135 64.402 62.300 -0.055 0.000 1.024 21 V CB -0.602 31.179 31.823 -0.069 0.000 0.651 21 V HN 0.567 nan 8.190 nan 0.000 0.449 22 A N 0.427 123.249 122.820 0.004 0.000 1.969 22 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 22 A C 2.368 179.945 177.584 -0.011 0.000 1.169 22 A CA 1.779 53.813 52.037 -0.004 0.000 0.635 22 A CB -1.032 17.963 19.000 -0.007 0.000 0.810 22 A HN 0.521 nan 8.150 nan 0.000 0.445 23 G N -1.110 107.686 108.800 -0.008 0.000 2.404 23 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.215 23 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.215 23 G C 1.383 176.222 174.900 -0.102 0.000 1.174 23 G CA 1.195 46.254 45.100 -0.068 0.000 0.780 23 G HN 0.657 nan 8.290 nan 0.000 0.537 24 H N 0.280 119.292 119.070 -0.097 0.000 2.321 24 H HA 0.006 4.562 4.556 -0.001 0.000 0.300 24 H C 2.853 178.127 175.328 -0.090 0.000 1.087 24 H CA 1.502 57.488 56.048 -0.103 0.000 1.319 24 H CB -0.418 29.254 29.762 -0.151 0.000 1.379 24 H HN 0.356 nan 8.280 nan 0.000 0.501 25 G N -0.028 108.800 108.800 0.046 0.000 2.469 25 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.219 25 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.219 25 G C 1.604 176.467 174.900 -0.061 0.000 1.150 25 G CA 1.010 46.105 45.100 -0.009 0.000 0.763 25 G HN 0.407 nan 8.290 nan 0.000 0.561 26 Q N -0.168 119.591 119.800 -0.070 0.000 1.993 26 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 26 Q C 2.294 178.225 176.000 -0.116 0.000 0.984 26 Q CA 1.777 57.518 55.803 -0.102 0.000 0.837 26 Q CB -0.127 28.558 28.738 -0.088 0.000 0.902 26 Q HN 0.355 nan 8.270 nan 0.000 0.423 27 D N 0.122 120.460 120.400 -0.103 0.000 2.106 27 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 27 D C 1.785 178.033 176.300 -0.086 0.000 0.997 27 D CA 1.314 55.257 54.000 -0.095 0.000 0.834 27 D CB -0.235 40.498 40.800 -0.112 0.000 0.956 27 D HN 0.296 nan 8.370 nan 0.000 0.448 28 I N 0.228 120.758 120.570 -0.067 0.000 2.127 28 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 28 I C 2.402 178.407 176.117 -0.186 0.000 1.075 28 I CA 0.829 62.092 61.300 -0.063 0.000 1.334 28 I CB -0.198 37.799 38.000 -0.004 0.000 1.040 28 I HN 0.025 nan 8.210 nan 0.000 0.405 29 L N 0.113 121.165 121.223 -0.285 0.000 2.191 29 L HA -0.200 4.139 4.340 -0.000 0.000 0.212 29 L C 2.423 178.799 176.870 -0.822 0.000 1.103 29 L CA 1.288 55.748 54.840 -0.634 0.000 0.769 29 L CB -0.307 41.416 42.059 -0.561 0.000 0.908 29 L HN 0.285 nan 8.230 nan 0.000 0.438 30 I N -0.598 119.747 120.570 -0.376 0.000 2.333 30 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 30 I C 2.725 178.745 176.117 -0.161 0.000 1.106 30 I CA 0.520 61.706 61.300 -0.191 0.000 1.411 30 I CB -0.152 37.789 38.000 -0.098 0.000 1.082 30 I HN 0.215 nan 8.210 nan 0.000 0.420 31 R N 1.753 122.156 120.500 -0.163 0.000 2.096 31 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 31 R C 2.050 178.271 176.300 -0.132 0.000 1.127 31 R CA 1.685 57.701 56.100 -0.140 0.000 0.968 31 R CB -1.021 29.219 30.300 -0.101 0.000 0.861 31 R HN 0.299 nan 8.270 nan 0.000 0.440 32 L N -0.317 120.801 121.223 -0.175 0.000 2.005 32 L HA 0.003 4.342 4.340 -0.000 0.000 0.207 32 L C 1.821 178.713 176.870 0.036 0.000 1.072 32 L CA 1.759 56.552 54.840 -0.078 0.000 0.744 32 L CB -0.689 41.256 42.059 -0.189 0.000 0.895 32 L HN 0.110 nan 8.230 nan 0.000 0.433 33 F N 0.457 120.388 119.950 -0.031 0.000 2.171 33 F HA -0.149 4.378 4.527 -0.001 0.000 0.300 33 F C 2.412 178.164 175.800 -0.080 0.000 1.090 33 F CA 1.163 59.133 58.000 -0.050 0.000 1.293 33 F CB -1.148 37.799 39.000 -0.088 0.000 1.013 33 F HN 0.126 nan 8.300 nan 0.000 0.486 34 K N -0.147 120.302 120.400 0.080 0.000 2.001 34 K HA -0.082 4.237 4.320 -0.000 0.000 0.208 34 K C 2.283 178.814 176.600 -0.115 0.000 1.048 34 K CA 1.544 57.817 56.287 -0.024 0.000 0.932 34 K CB -0.612 31.849 32.500 -0.066 0.000 0.715 34 K HN 0.101 nan 8.250 nan 0.000 0.437 35 S N 0.223 115.810 115.700 -0.188 0.000 2.359 35 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 35 S C 0.610 174.816 174.600 -0.658 0.000 1.035 35 S CA 1.047 58.995 58.200 -0.420 0.000 1.018 35 S CB -0.158 62.770 63.200 -0.453 0.000 0.876 35 S HN 0.331 nan 8.310 nan 0.000 0.448 36 H N -0.355 118.606 119.070 -0.182 0.000 2.675 36 H HA 0.257 4.813 4.556 -0.001 0.000 0.258 36 H C -2.370 172.914 175.328 -0.072 0.000 1.271 36 H CA -1.767 54.139 56.048 -0.238 0.000 1.462 36 H CB 1.193 30.654 29.762 -0.502 0.000 1.467 36 H HN 0.175 nan 8.280 nan 0.000 0.501 37 P HA -0.160 nan 4.420 nan 0.000 0.221 37 P C 1.728 179.060 177.300 0.054 0.000 1.150 37 P CA 0.925 64.048 63.100 0.039 0.000 0.800 37 P CB 0.443 32.142 31.700 -0.002 0.000 0.787 38 E N 0.152 120.391 120.200 0.065 0.000 2.265 38 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 38 E C 1.377 178.028 176.600 0.085 0.000 0.996 38 E CA 1.990 58.450 56.400 0.099 0.000 0.832 38 E CB -1.585 28.211 29.700 0.160 0.000 0.756 38 E HN 0.311 nan 8.360 nan 0.000 0.491 39 T N -0.463 114.099 114.554 0.012 0.000 2.951 39 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 39 T C 1.939 176.845 174.700 0.343 0.000 1.073 39 T CA 0.814 62.951 62.100 0.061 0.000 1.134 39 T CB -0.304 68.626 68.868 0.102 0.000 0.884 39 T HN 0.132 nan 8.240 nan 0.000 0.479 40 L N 1.667 122.991 121.223 0.170 0.000 2.201 40 L HA 0.095 4.435 4.340 -0.000 0.000 0.212 40 L C 2.255 179.178 176.870 0.090 0.000 1.105 40 L CA 1.560 56.327 54.840 -0.122 0.000 0.775 40 L CB -0.786 41.005 42.059 -0.446 0.000 0.913 40 L HN 0.306 nan 8.230 nan 0.000 0.440 41 E N -0.717 119.551 120.200 0.114 0.000 2.401 41 E HA -0.172 4.177 4.350 -0.000 0.000 0.199 41 E C 1.575 178.258 176.600 0.137 0.000 1.023 41 E CA 0.379 56.845 56.400 0.109 0.000 0.859 41 E CB 0.000 29.766 29.700 0.110 0.000 0.780 41 E HN 0.434 nan 8.360 nan 0.000 0.523 42 K N 0.197 120.715 120.400 0.197 0.000 2.296 42 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 42 K C 0.192 176.721 176.600 -0.118 0.000 1.048 42 K CA 0.368 56.677 56.287 0.037 0.000 0.966 42 K CB 0.041 32.533 32.500 -0.014 0.000 0.754 42 K HN 0.056 nan 8.250 nan 0.000 0.466 43 F N 2.033 121.987 119.950 0.006 0.000 2.404 43 F HA 0.077 4.603 4.527 -0.001 0.000 0.359 43 F C 1.229 176.938 175.800 -0.153 0.000 1.134 43 F CA -0.377 57.571 58.000 -0.087 0.000 1.160 43 F CB 0.790 39.797 39.000 0.012 0.000 1.186 43 F HN -0.122 nan 8.300 nan 0.000 0.526 44 D N 1.923 122.290 120.400 -0.054 0.000 2.264 44 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 44 D C 2.066 178.296 176.300 -0.116 0.000 0.966 44 D CA 1.063 55.025 54.000 -0.062 0.000 0.864 44 D CB 0.085 40.841 40.800 -0.073 0.000 0.933 44 D HN 0.530 nan 8.370 nan 0.000 0.499 45 R N -0.805 119.512 120.500 -0.305 0.000 2.127 45 R HA 0.039 4.379 4.340 -0.000 0.000 0.217 45 R C 1.414 177.540 176.300 -0.290 0.000 1.074 45 R CA 0.624 56.465 56.100 -0.432 0.000 0.991 45 R CB 0.071 29.866 30.300 -0.842 0.000 0.895 45 R HN 0.130 nan 8.270 nan 0.000 0.450 46 F N 0.265 120.299 119.950 0.140 0.000 2.678 46 F HA 0.239 4.766 4.527 -0.001 0.000 0.291 46 F C 1.856 177.548 175.800 -0.180 0.000 1.123 46 F CA -0.403 57.569 58.000 -0.047 0.000 1.395 46 F CB -0.354 38.499 39.000 -0.245 0.000 1.121 46 F HN -0.210 nan 8.300 nan 0.000 0.592 47 K N 0.629 121.078 120.400 0.082 0.000 2.108 47 K HA -0.310 4.010 4.320 -0.000 0.000 0.219 47 K C 2.108 178.697 176.600 -0.017 0.000 1.054 47 K CA 2.396 58.701 56.287 0.030 0.000 0.945 47 K CB -0.484 32.068 32.500 0.086 0.000 0.728 47 K HN 0.446 nan 8.250 nan 0.000 0.462 48 H N 0.040 119.105 119.070 -0.009 0.000 2.560 48 H HA -0.027 4.529 4.556 -0.001 0.000 0.283 48 H C 0.230 175.556 175.328 -0.003 0.000 1.028 48 H CA 0.368 56.413 56.048 -0.005 0.000 1.221 48 H CB -0.893 28.870 29.762 0.002 0.000 1.363 48 H HN 0.156 nan 8.280 nan 0.000 0.594 49 L N 1.798 122.614 121.223 -0.679 0.000 2.477 49 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 49 L C 1.246 177.997 176.870 -0.199 0.000 1.157 49 L CA 0.112 54.699 54.840 -0.421 0.000 0.889 49 L CB 0.829 42.665 42.059 -0.370 0.000 1.158 49 L HN 0.121 nan 8.230 nan 0.000 0.473 50 K N 0.926 121.257 120.400 -0.114 0.000 2.276 50 K HA 0.073 4.393 4.320 -0.000 0.000 0.198 50 K C 0.691 177.258 176.600 -0.056 0.000 1.052 50 K CA 0.592 56.839 56.287 -0.067 0.000 0.984 50 K CB 0.466 32.947 32.500 -0.032 0.000 0.836 50 K HN 0.799 nan 8.250 nan 0.000 0.490 51 T N -2.675 111.848 114.554 -0.053 0.000 2.888 51 T HA 0.197 4.547 4.350 -0.000 0.000 0.288 51 T C 0.788 175.464 174.700 -0.040 0.000 1.063 51 T CA -0.894 61.182 62.100 -0.040 0.000 1.010 51 T CB 2.086 70.936 68.868 -0.029 0.000 1.214 51 T HN 0.060 nan 8.240 nan 0.000 0.533 52 E N 0.026 120.207 120.200 -0.031 0.000 2.150 52 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 52 E C 2.141 178.722 176.600 -0.032 0.000 0.985 52 E CA 1.081 57.463 56.400 -0.029 0.000 0.814 52 E CB -0.473 29.209 29.700 -0.030 0.000 0.752 52 E HN 0.728 nan 8.360 nan 0.000 0.466 53 A N 1.101 123.903 122.820 -0.029 0.000 1.873 53 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 53 A C 1.954 179.522 177.584 -0.026 0.000 1.186 53 A CA 1.543 53.564 52.037 -0.026 0.000 0.616 53 A CB -0.469 18.520 19.000 -0.020 0.000 0.823 53 A HN 0.307 nan 8.150 nan 0.000 0.442 54 E N -0.709 119.474 120.200 -0.029 0.000 2.058 54 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 54 E C 2.108 178.682 176.600 -0.043 0.000 0.997 54 E CA 1.573 57.955 56.400 -0.031 0.000 0.801 54 E CB -0.268 29.406 29.700 -0.043 0.000 0.746 54 E HN 0.643 nan 8.360 nan 0.000 0.450 55 M N 0.393 119.958 119.600 -0.058 0.000 2.106 55 M HA -0.239 4.240 4.480 -0.000 0.000 0.259 55 M C 2.235 178.498 176.300 -0.063 0.000 1.068 55 M CA 1.560 56.820 55.300 -0.067 0.000 1.100 55 M CB -0.149 32.431 32.600 -0.034 0.000 1.351 55 M HN -0.069 nan 8.290 nan 0.000 0.404 56 K N 0.008 120.379 120.400 -0.048 0.000 2.057 56 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 56 K C 1.842 178.420 176.600 -0.037 0.000 1.049 56 K CA 1.537 57.796 56.287 -0.047 0.000 0.931 56 K CB -0.181 32.295 32.500 -0.040 0.000 0.714 56 K HN 0.330 nan 8.250 nan 0.000 0.440 57 A N 0.357 123.162 122.820 -0.025 0.000 2.167 57 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 57 A C 0.985 178.570 177.584 0.002 0.000 1.151 57 A CA 0.263 52.294 52.037 -0.009 0.000 0.735 57 A CB -0.048 18.952 19.000 -0.000 0.000 0.802 57 A HN 0.188 nan 8.150 nan 0.000 0.467 58 S N 0.061 115.758 115.700 -0.006 0.000 2.443 58 S HA 0.138 4.607 4.470 -0.000 0.000 0.284 58 S C 0.959 175.569 174.600 0.016 0.000 1.206 58 S CA -0.064 58.148 58.200 0.020 0.000 1.074 58 S CB 0.539 63.742 63.200 0.005 0.000 0.963 58 S HN 0.471 nan 8.310 nan 0.000 0.501 59 E N 3.822 124.050 120.200 0.047 0.000 2.077 59 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 59 E C 1.169 177.817 176.600 0.080 0.000 0.989 59 E CA 1.695 58.125 56.400 0.050 0.000 0.800 59 E CB -0.013 29.722 29.700 0.057 0.000 0.746 59 E HN 0.751 nan 8.360 nan 0.000 0.452 60 D N -0.371 120.115 120.400 0.143 0.000 2.117 60 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 60 D C 1.842 178.266 176.300 0.206 0.000 0.987 60 D CA 0.603 54.746 54.000 0.238 0.000 0.829 60 D CB -0.280 40.752 40.800 0.387 0.000 0.961 60 D HN 0.143 nan 8.370 nan 0.000 0.460 61 L N 1.307 122.509 121.223 -0.034 0.000 2.012 61 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 61 L C 2.105 178.892 176.870 -0.139 0.000 1.073 61 L CA 1.914 56.497 54.840 -0.428 0.000 0.748 61 L CB -0.552 41.180 42.059 -0.546 0.000 0.891 61 L HN -0.107 nan 8.230 nan 0.000 0.431 62 K N -0.634 119.725 120.400 -0.068 0.000 2.103 62 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 62 K C 2.032 178.640 176.600 0.013 0.000 1.048 62 K CA 1.563 57.829 56.287 -0.034 0.000 0.930 62 K CB -0.047 32.440 32.500 -0.021 0.000 0.716 62 K HN 0.331 nan 8.250 nan 0.000 0.444 63 K N -0.721 119.717 120.400 0.065 0.000 2.057 63 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 63 K C 2.215 178.879 176.600 0.106 0.000 1.049 63 K CA 1.688 58.028 56.287 0.089 0.000 0.931 63 K CB -0.420 32.156 32.500 0.126 0.000 0.714 63 K HN 0.345 nan 8.250 nan 0.000 0.440 64 H N 0.580 119.717 119.070 0.110 0.000 2.421 64 H HA -0.043 4.512 4.556 -0.001 0.000 0.298 64 H C 1.994 177.380 175.328 0.097 0.000 1.087 64 H CA 1.661 57.802 56.048 0.156 0.000 1.330 64 H CB -0.370 29.564 29.762 0.286 0.000 1.388 64 H HN 0.295 nan 8.280 nan 0.000 0.526 65 G N -0.559 108.213 108.800 -0.046 0.000 2.422 65 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 65 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 65 G C 1.779 176.642 174.900 -0.062 0.000 1.140 65 G CA 0.939 45.995 45.100 -0.074 0.000 0.775 65 G HN 0.369 nan 8.290 nan 0.000 0.545 66 V N 0.927 120.817 119.914 -0.039 0.000 2.307 66 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 66 V C 3.136 179.217 176.094 -0.022 0.000 1.045 66 V CA 2.294 64.584 62.300 -0.016 0.000 1.024 66 V CB -0.861 30.964 31.823 0.002 0.000 0.651 66 V HN 0.370 nan 8.190 nan 0.000 0.449 67 T N 0.253 114.773 114.554 -0.056 0.000 2.635 67 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 67 T C 1.960 176.627 174.700 -0.054 0.000 1.040 67 T CA 1.890 63.960 62.100 -0.050 0.000 1.156 67 T CB -0.360 68.463 68.868 -0.075 0.000 0.863 67 T HN 0.266 nan 8.240 nan 0.000 0.430 68 V N 1.527 121.360 119.914 -0.135 0.000 2.255 68 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 68 V C 2.521 178.630 176.094 0.024 0.000 1.051 68 V CA 1.636 63.910 62.300 -0.043 0.000 1.018 68 V CB -0.687 31.108 31.823 -0.045 0.000 0.641 68 V HN 0.447 nan 8.190 nan 0.000 0.445 69 L N -0.555 120.698 121.223 0.049 0.000 2.156 69 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 69 L C 2.589 179.568 176.870 0.182 0.000 1.095 69 L CA 1.598 56.534 54.840 0.159 0.000 0.770 69 L CB -0.931 41.212 42.059 0.141 0.000 0.914 69 L HN 0.395 nan 8.230 nan 0.000 0.439 70 T N 0.168 114.781 114.554 0.097 0.000 2.708 70 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 70 T C 2.065 176.803 174.700 0.063 0.000 1.037 70 T CA 1.363 63.519 62.100 0.093 0.000 1.146 70 T CB -0.191 68.710 68.868 0.055 0.000 0.865 70 T HN 0.441 nan 8.240 nan 0.000 0.435 71 A N 1.500 124.341 122.820 0.035 0.000 1.865 71 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 71 A C 2.262 179.809 177.584 -0.062 0.000 1.191 71 A CA 1.473 53.514 52.037 0.006 0.000 0.623 71 A CB -0.958 18.055 19.000 0.022 0.000 0.826 71 A HN 0.396 nan 8.150 nan 0.000 0.444 72 L N 0.269 121.428 121.223 -0.107 0.000 2.042 72 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 72 L C 2.401 179.041 176.870 -0.384 0.000 1.076 72 L CA 2.452 57.114 54.840 -0.296 0.000 0.749 72 L CB -1.177 40.711 42.059 -0.285 0.000 0.893 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 G N -1.108 107.572 108.800 -0.200 0.000 2.446 73 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 73 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 73 G C 1.588 176.386 174.900 -0.169 0.000 1.168 73 G CA 0.862 45.834 45.100 -0.213 0.000 0.771 73 G HN 0.656 nan 8.290 nan 0.000 0.551 74 A N 0.190 122.968 122.820 -0.069 0.000 2.019 74 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 74 A C 2.359 179.898 177.584 -0.076 0.000 1.164 74 A CA 1.079 53.086 52.037 -0.050 0.000 0.644 74 A CB -0.255 18.738 19.000 -0.010 0.000 0.805 74 A HN 0.408 nan 8.150 nan 0.000 0.449 75 I N -0.686 119.812 120.570 -0.120 0.000 2.333 75 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 75 I C 2.216 178.269 176.117 -0.106 0.000 1.106 75 I CA 0.753 62.002 61.300 -0.085 0.000 1.411 75 I CB -0.147 37.757 38.000 -0.160 0.000 1.082 75 I HN 0.271 nan 8.210 nan 0.000 0.420 76 L N 0.346 121.427 121.223 -0.237 0.000 2.093 76 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 76 L C 2.297 179.025 176.870 -0.237 0.000 1.085 76 L CA 1.361 56.079 54.840 -0.203 0.000 0.755 76 L CB -0.534 41.285 42.059 -0.399 0.000 0.904 76 L HN 0.150 nan 8.230 nan 0.000 0.435 77 K N -0.275 120.001 120.400 -0.208 0.000 2.362 77 K HA -0.123 4.197 4.320 -0.000 0.000 0.200 77 K C 1.871 178.343 176.600 -0.214 0.000 1.046 77 K CA 0.564 56.750 56.287 -0.168 0.000 0.952 77 K CB 0.090 32.538 32.500 -0.087 0.000 0.753 77 K HN 0.012 nan 8.250 nan 0.000 0.466 78 K N 0.972 121.251 120.400 -0.202 0.000 2.288 78 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 78 K C 0.139 176.536 176.600 -0.339 0.000 1.048 78 K CA 0.655 56.838 56.287 -0.173 0.000 0.956 78 K CB -0.029 32.442 32.500 -0.048 0.000 0.746 78 K HN 0.071 nan 8.250 nan 0.000 0.461 79 K N -0.839 119.096 120.400 -0.775 0.000 3.071 79 K HA -0.245 4.074 4.320 -0.000 0.000 0.265 79 K C 0.635 176.670 176.600 -0.942 0.000 1.060 79 K CA 0.308 55.574 56.287 -1.701 0.000 0.767 79 K CB -1.789 29.903 32.500 -1.346 0.000 1.241 79 K HN 0.449 nan 8.250 nan 0.000 0.486 80 G N -0.567 107.953 108.800 -0.467 0.000 2.259 80 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 80 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 80 G C -0.211 174.226 174.900 -0.771 0.000 1.001 80 G CA 0.113 45.004 45.100 -0.349 0.000 0.627 80 G HN 0.492 nan 8.290 nan 0.000 0.501 81 H N 1.531 120.370 119.070 -0.386 0.000 2.745 81 H HA 0.485 5.041 4.556 0.000 0.000 0.235 81 H C 1.334 176.523 175.328 -0.231 0.000 1.815 81 H CA 0.381 56.251 56.048 -0.296 0.000 1.321 81 H CB -0.367 29.285 29.762 -0.184 0.000 1.716 81 H HN 0.742 nan 8.280 nan 0.000 0.546 82 H N 0.401 119.491 119.070 0.034 0.000 3.058 82 H HA 0.044 4.599 4.556 -0.001 0.000 0.266 82 H C 1.054 176.406 175.328 0.039 0.000 1.135 82 H CA 0.037 56.105 56.048 0.032 0.000 1.174 82 H CB 0.606 30.384 29.762 0.027 0.000 1.581 82 H HN 0.479 nan 8.280 nan 0.000 0.553 83 E N 2.248 122.565 120.200 0.196 0.000 2.172 83 E HA -0.320 4.030 4.350 -0.000 0.000 0.213 83 E C 1.928 178.604 176.600 0.126 0.000 1.051 83 E CA 1.851 58.352 56.400 0.169 0.000 0.860 83 E CB -0.662 29.086 29.700 0.080 0.000 0.755 83 E HN 0.517 nan 8.360 nan 0.000 0.462 84 A N 1.512 124.391 122.820 0.098 0.000 1.873 84 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 84 A C 2.092 179.723 177.584 0.079 0.000 1.186 84 A CA 1.721 53.802 52.037 0.074 0.000 0.616 84 A CB -0.491 18.542 19.000 0.054 0.000 0.823 84 A HN 0.239 nan 8.150 nan 0.000 0.442 85 E N -0.399 119.857 120.200 0.092 0.000 2.118 85 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 85 E C 1.711 178.360 176.600 0.080 0.000 0.992 85 E CA 0.897 57.346 56.400 0.081 0.000 0.804 85 E CB -0.321 29.430 29.700 0.084 0.000 0.741 85 E HN 0.451 nan 8.360 nan 0.000 0.458 86 L N 0.420 121.697 121.223 0.091 0.000 2.291 86 L HA -0.077 4.262 4.340 -0.000 0.000 0.214 86 L C 1.744 178.647 176.870 0.055 0.000 1.120 86 L CA 1.409 56.283 54.840 0.056 0.000 0.799 86 L CB -0.119 41.963 42.059 0.039 0.000 0.925 86 L HN -0.031 nan 8.230 nan 0.000 0.446 87 K N -0.119 120.320 120.400 0.065 0.000 1.973 87 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 87 K C -0.483 176.157 176.600 0.066 0.000 1.047 87 K CA 1.926 58.249 56.287 0.061 0.000 0.937 87 K CB -1.242 31.291 32.500 0.055 0.000 0.721 87 K HN 0.260 nan 8.250 nan 0.000 0.440 88 P HA -0.167 nan 4.420 nan 0.000 0.220 88 P C 1.303 178.669 177.300 0.109 0.000 1.148 88 P CA 1.064 64.209 63.100 0.076 0.000 0.803 88 P CB 0.117 31.861 31.700 0.074 0.000 0.782 89 L N -0.113 121.174 121.223 0.107 0.000 2.072 89 L HA 0.058 4.397 4.340 -0.000 0.000 0.205 89 L C 2.484 179.446 176.870 0.153 0.000 1.079 89 L CA 1.819 56.731 54.840 0.120 0.000 0.752 89 L CB -1.306 40.786 42.059 0.056 0.000 0.906 89 L HN -0.110 nan 8.230 nan 0.000 0.436 90 A N -1.142 121.752 122.820 0.123 0.000 1.930 90 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 90 A C 2.293 179.992 177.584 0.191 0.000 1.175 90 A CA 1.617 53.781 52.037 0.212 0.000 0.627 90 A CB -0.628 18.469 19.000 0.162 0.000 0.815 90 A HN 0.636 nan 8.150 nan 0.000 0.443 91 Q N 0.392 120.253 119.800 0.101 0.000 2.119 91 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 91 Q C 2.188 178.158 176.000 -0.049 0.000 0.972 91 Q CA 2.059 57.871 55.803 0.015 0.000 0.847 91 Q CB -0.160 28.583 28.738 0.008 0.000 0.903 91 Q HN 0.772 nan 8.270 nan 0.000 0.433 92 S N -0.904 114.806 115.700 0.015 0.000 2.395 92 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 92 S C 1.504 175.922 174.600 -0.304 0.000 1.027 92 S CA 1.010 59.117 58.200 -0.155 0.000 0.965 92 S CB -0.480 62.714 63.200 -0.009 0.000 0.812 92 S HN 0.494 nan 8.310 nan 0.000 0.482 93 H N 1.914 120.965 119.070 -0.032 0.000 2.428 93 H HA 0.413 4.968 4.556 -0.001 0.000 0.296 93 H C 2.383 177.551 175.328 -0.266 0.000 1.062 93 H CA 1.045 57.132 56.048 0.064 0.000 1.350 93 H CB -0.551 29.379 29.762 0.280 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.515 122.089 122.820 -0.360 0.000 1.935 94 A HA -0.051 4.268 4.320 -0.000 0.000 0.214 94 A C 2.144 179.186 177.584 -0.905 0.000 1.178 94 A CA 1.678 53.075 52.037 -1.066 0.000 0.640 94 A CB -0.269 18.156 19.000 -0.957 0.000 0.825 94 A HN 0.398 nan 8.150 nan 0.000 0.447 95 T N -1.194 113.054 114.554 -0.510 0.000 2.988 95 T HA 0.061 4.411 4.350 -0.000 0.000 0.240 95 T C 1.991 176.475 174.700 -0.359 0.000 1.014 95 T CA 1.153 63.025 62.100 -0.380 0.000 1.155 95 T CB 0.016 68.738 68.868 -0.243 0.000 0.872 95 T HN 0.434 nan 8.240 nan 0.000 0.440 96 K N 0.076 120.217 120.400 -0.431 0.000 2.044 96 K HA -0.054 4.265 4.320 -0.000 0.000 0.204 96 K C 2.242 178.580 176.600 -0.436 0.000 1.045 96 K CA 0.891 56.906 56.287 -0.453 0.000 0.951 96 K CB 0.019 32.164 32.500 -0.591 0.000 0.738 96 K HN 0.317 nan 8.250 nan 0.000 0.443 97 H N 0.430 119.331 119.070 -0.281 0.000 2.415 97 H HA 0.108 4.664 4.556 -0.001 0.000 0.297 97 H C 0.081 175.252 175.328 -0.261 0.000 1.048 97 H CA 0.736 56.605 56.048 -0.299 0.000 1.365 97 H CB 0.194 29.700 29.762 -0.427 0.000 1.421 97 H HN 0.011 nan 8.280 nan 0.000 0.533 98 K N 0.409 120.653 120.400 -0.260 0.000 4.215 98 K HA -0.090 4.230 4.320 -0.000 0.000 0.318 98 K C -1.416 175.120 176.600 -0.106 0.000 1.077 98 K CA 0.132 56.232 56.287 -0.312 0.000 0.979 98 K CB -1.388 31.009 32.500 -0.171 0.000 1.497 98 K HN 0.171 nan 8.250 nan 0.000 0.436 99 I N 2.384 122.919 120.570 -0.059 0.000 2.362 99 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 99 I C -1.970 174.298 176.117 0.252 0.000 0.994 99 I CA -2.697 58.678 61.300 0.125 0.000 1.158 99 I CB 1.144 39.326 38.000 0.304 0.000 1.315 99 I HN 0.069 nan 8.210 nan 0.000 0.451 100 P HA 0.258 nan 4.420 nan 0.000 0.279 100 P C 1.298 178.618 177.300 0.035 0.000 1.239 100 P CA -0.436 62.662 63.100 -0.003 0.000 0.789 100 P CB 1.460 32.959 31.700 -0.334 0.000 0.933 101 I N 1.769 122.389 120.570 0.084 0.000 2.143 101 I HA -0.315 3.854 4.170 -0.000 0.000 0.245 101 I C 2.266 178.322 176.117 -0.101 0.000 1.068 101 I CA 2.011 63.290 61.300 -0.034 0.000 1.326 101 I CB -1.243 36.707 38.000 -0.083 0.000 1.028 101 I HN 0.469 nan 8.210 nan 0.000 0.412 102 K N 1.046 121.345 120.400 -0.168 0.000 2.097 102 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 102 K C 2.088 178.395 176.600 -0.488 0.000 1.052 102 K CA 1.916 58.009 56.287 -0.323 0.000 0.932 102 K CB -0.606 31.732 32.500 -0.270 0.000 0.716 102 K HN 0.243 nan 8.250 nan 0.000 0.455 103 Y N 0.388 120.442 120.300 -0.410 0.000 2.293 103 Y HA -0.021 4.529 4.550 -0.001 0.000 0.291 103 Y C 2.003 177.860 175.900 -0.072 0.000 1.137 103 Y CA 0.720 58.664 58.100 -0.260 0.000 1.202 103 Y CB -0.457 38.045 38.460 0.070 0.000 0.990 103 Y HN 0.022 nan 8.280 nan 0.000 0.537 104 L N -0.549 120.749 121.223 0.125 0.000 2.141 104 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 104 L C 2.126 179.048 176.870 0.086 0.000 1.094 104 L CA 1.160 56.081 54.840 0.135 0.000 0.763 104 L CB -0.459 41.638 42.059 0.063 0.000 0.908 104 L HN 0.179 nan 8.230 nan 0.000 0.437 105 E N -0.081 120.100 120.200 -0.031 0.000 2.072 105 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 105 E C 2.169 178.845 176.600 0.127 0.000 0.985 105 E CA 1.052 57.458 56.400 0.009 0.000 0.801 105 E CB -0.073 29.588 29.700 -0.066 0.000 0.750 105 E HN 0.303 nan 8.360 nan 0.000 0.452 106 F N 0.790 120.734 119.950 -0.010 0.000 2.161 106 F HA -0.188 4.339 4.527 -0.001 0.000 0.300 106 F C 2.270 178.078 175.800 0.013 0.000 1.089 106 F CA 0.618 58.538 58.000 -0.135 0.000 1.282 106 F CB -0.606 38.142 39.000 -0.420 0.000 1.010 106 F HN 0.089 nan 8.300 nan 0.000 0.485 107 I N -0.975 119.746 120.570 0.251 0.000 2.761 107 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 107 I C 2.017 178.236 176.117 0.170 0.000 1.198 107 I CA 0.795 62.211 61.300 0.194 0.000 1.482 107 I CB -0.413 37.706 38.000 0.198 0.000 1.100 107 I HN 0.020 nan 8.210 nan 0.000 0.445 108 S N 0.544 116.349 115.700 0.175 0.000 2.368 108 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 108 S C 1.800 176.500 174.600 0.168 0.000 1.029 108 S CA 1.452 59.746 58.200 0.158 0.000 0.988 108 S CB -0.184 63.107 63.200 0.151 0.000 0.838 108 S HN 0.527 nan 8.310 nan 0.000 0.462 109 E N 1.120 121.432 120.200 0.187 0.000 2.153 109 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 109 E C 1.980 178.699 176.600 0.199 0.000 0.988 109 E CA 0.969 57.487 56.400 0.196 0.000 0.811 109 E CB -0.187 29.647 29.700 0.224 0.000 0.746 109 E HN 0.486 nan 8.360 nan 0.000 0.466 110 A N 0.656 123.581 122.820 0.175 0.000 1.968 110 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 110 A C 2.064 179.742 177.584 0.156 0.000 1.169 110 A CA 0.698 52.822 52.037 0.143 0.000 0.638 110 A CB -0.335 18.711 19.000 0.077 0.000 0.812 110 A HN 0.293 nan 8.150 nan 0.000 0.446 111 I N -0.407 120.250 120.570 0.145 0.000 2.202 111 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 111 I C 2.236 178.426 176.117 0.121 0.000 1.091 111 I CA 1.169 62.550 61.300 0.135 0.000 1.368 111 I CB -0.185 37.903 38.000 0.146 0.000 1.058 111 I HN 0.276 nan 8.210 nan 0.000 0.410 112 I N -0.114 120.560 120.570 0.172 0.000 2.286 112 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 112 I C 2.601 178.829 176.117 0.186 0.000 1.115 112 I CA 1.441 62.876 61.300 0.226 0.000 1.392 112 I CB -0.436 37.737 38.000 0.288 0.000 1.065 112 I HN 0.309 nan 8.210 nan 0.000 0.418 113 H N 0.387 119.523 119.070 0.110 0.000 2.321 113 H HA -0.134 4.422 4.556 -0.001 0.000 0.300 113 H C 2.125 177.501 175.328 0.081 0.000 1.087 113 H CA 1.959 58.064 56.048 0.095 0.000 1.319 113 H CB -0.026 29.770 29.762 0.056 0.000 1.379 113 H HN 0.040 nan 8.280 nan 0.000 0.501 114 V N 0.656 120.600 119.914 0.050 0.000 2.427 114 V HA -0.200 3.919 4.120 -0.000 0.000 0.248 114 V C 2.551 178.581 176.094 -0.106 0.000 1.051 114 V CA 1.589 63.879 62.300 -0.016 0.000 1.048 114 V CB -0.467 31.392 31.823 0.060 0.000 0.666 114 V HN 0.430 nan 8.190 nan 0.000 0.456 115 L N -0.465 120.657 121.223 -0.168 0.000 2.141 115 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 115 L C 2.549 179.207 176.870 -0.354 0.000 1.094 115 L CA 1.902 56.547 54.840 -0.325 0.000 0.763 115 L CB -0.864 40.635 42.059 -0.934 0.000 0.908 115 L HN 0.462 nan 8.230 nan 0.000 0.437 116 H N 0.288 119.167 119.070 -0.317 0.000 2.357 116 H HA -0.116 4.441 4.556 0.000 0.000 0.301 116 H C 2.321 177.595 175.328 -0.090 0.000 1.082 116 H CA 1.849 57.920 56.048 0.038 0.000 1.342 116 H CB 0.201 30.064 29.762 0.170 0.000 1.389 116 H HN 0.174 nan 8.280 nan 0.000 0.511 117 S N -0.012 115.585 115.700 -0.172 0.000 2.387 117 S HA -0.025 4.445 4.470 -0.000 0.000 0.226 117 S C 1.970 176.409 174.600 -0.267 0.000 1.026 117 S CA 1.039 59.099 58.200 -0.234 0.000 0.972 117 S CB 0.033 63.105 63.200 -0.214 0.000 0.814 117 S HN 0.448 nan 8.310 nan 0.000 0.477 118 R N 0.109 120.404 120.500 -0.341 0.000 2.223 118 R HA 0.157 4.496 4.340 -0.000 0.000 0.198 118 R C 0.170 175.987 176.300 -0.805 0.000 0.984 118 R CA 0.620 56.381 56.100 -0.565 0.000 1.018 118 R CB 0.180 30.055 30.300 -0.708 0.000 0.945 118 R HN 0.416 nan 8.270 nan 0.000 0.479 119 H N -0.224 118.785 119.070 -0.101 0.000 2.624 119 H HA 0.178 4.733 4.556 -0.001 0.000 0.233 119 H C -1.945 173.388 175.328 0.008 0.000 1.376 119 H CA -1.778 54.242 56.048 -0.048 0.000 1.137 119 H CB 0.969 30.701 29.762 -0.050 0.000 1.867 119 H HN 0.063 nan 8.280 nan 0.000 0.547 120 P HA -0.138 nan 4.420 nan 0.000 0.216 120 P C 1.799 179.149 177.300 0.084 0.000 1.150 120 P CA 1.356 64.451 63.100 -0.008 0.000 0.843 120 P CB -0.017 31.612 31.700 -0.120 0.000 0.787 121 G N -0.482 108.369 108.800 0.085 0.000 2.443 121 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 121 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 121 G C 1.355 176.345 174.900 0.150 0.000 1.131 121 G CA 0.375 45.533 45.100 0.096 0.000 0.775 121 G HN 0.260 nan 8.290 nan 0.000 0.547 122 N N -0.741 118.088 118.700 0.215 0.000 2.234 122 N HA 0.182 4.922 4.740 -0.000 0.000 0.227 122 N C -0.747 174.983 175.510 0.366 0.000 1.151 122 N CA -0.293 52.919 53.050 0.271 0.000 0.865 122 N CB 0.646 39.262 38.487 0.215 0.000 1.066 122 N HN 0.221 nan 8.380 nan 0.000 0.515 123 F N 0.458 120.476 119.950 0.113 0.000 2.605 123 F HA 0.421 4.947 4.527 -0.001 0.000 0.391 123 F C 1.029 176.898 175.800 0.114 0.000 1.429 123 F CA -0.912 57.160 58.000 0.120 0.000 1.138 123 F CB 0.035 39.122 39.000 0.145 0.000 1.198 123 F HN -0.152 nan 8.300 nan 0.000 0.516 124 G N 0.506 109.327 108.800 0.034 0.000 2.590 124 G HA2 0.279 4.239 3.960 -0.000 0.000 0.276 124 G HA3 0.279 4.239 3.960 -0.000 0.000 0.276 124 G C 1.192 176.011 174.900 -0.135 0.000 1.337 124 G CA 0.099 45.188 45.100 -0.017 0.000 1.030 124 G HN 0.458 nan 8.290 nan 0.000 0.534 125 A N -0.855 121.914 122.820 -0.086 0.000 1.902 125 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 125 A C 2.047 179.549 177.584 -0.137 0.000 1.181 125 A CA 2.292 54.263 52.037 -0.111 0.000 0.623 125 A CB -0.466 18.499 19.000 -0.059 0.000 0.818 125 A HN 0.535 nan 8.150 nan 0.000 0.443 126 D N 0.023 120.361 120.400 -0.103 0.000 2.097 126 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 126 D C 2.261 178.484 176.300 -0.129 0.000 0.984 126 D CA 1.587 55.529 54.000 -0.095 0.000 0.826 126 D CB -0.539 40.224 40.800 -0.061 0.000 0.973 126 D HN 0.403 nan 8.370 nan 0.000 0.460 127 A N 0.713 123.448 122.820 -0.141 0.000 1.972 127 A HA -0.231 4.088 4.320 -0.000 0.000 0.219 127 A C 2.114 179.497 177.584 -0.335 0.000 1.169 127 A CA 1.761 53.715 52.037 -0.138 0.000 0.635 127 A CB -0.666 18.315 19.000 -0.031 0.000 0.810 127 A HN 0.270 nan 8.150 nan 0.000 0.446 128 Q N -0.638 118.776 119.800 -0.643 0.000 2.172 128 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 128 Q C 1.983 177.823 176.000 -0.267 0.000 0.964 128 Q CA 1.345 56.677 55.803 -0.785 0.000 0.855 128 Q CB -0.455 27.817 28.738 -0.776 0.000 0.918 128 Q HN 0.561 nan 8.270 nan 0.000 0.444 129 G N 0.322 109.004 108.800 -0.196 0.000 2.402 129 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 129 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 129 G C 1.442 176.277 174.900 -0.107 0.000 1.162 129 G CA 0.751 45.781 45.100 -0.117 0.000 0.777 129 G HN 0.474 nan 8.290 nan 0.000 0.539 130 A N 0.304 123.053 122.820 -0.117 0.000 1.902 130 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 130 A C 2.313 179.833 177.584 -0.108 0.000 1.181 130 A CA 2.244 54.201 52.037 -0.132 0.000 0.623 130 A CB -0.365 18.569 19.000 -0.110 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.633 120.229 119.600 -0.007 0.000 2.117 131 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 131 M C 1.688 178.017 176.300 0.049 0.000 1.065 131 M CA 2.268 57.620 55.300 0.086 0.000 1.114 131 M CB -0.828 31.968 32.600 0.327 0.000 1.361 131 M HN 0.504 nan 8.290 nan 0.000 0.408 132 N N -0.035 118.688 118.700 0.038 0.000 2.166 132 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 132 N C 1.713 177.219 175.510 -0.007 0.000 1.019 132 N CA 1.760 54.830 53.050 0.034 0.000 0.856 132 N CB -0.211 38.287 38.487 0.019 0.000 0.993 132 N HN 0.494 nan 8.380 nan 0.000 0.426 133 K N -0.567 119.796 120.400 -0.061 0.000 2.097 133 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 133 K C 1.788 178.322 176.600 -0.111 0.000 1.050 133 K CA 1.125 57.354 56.287 -0.096 0.000 0.938 133 K CB -0.210 32.196 32.500 -0.157 0.000 0.718 133 K HN 0.279 nan 8.250 nan 0.000 0.442 134 A N 0.639 123.368 122.820 -0.152 0.000 1.968 134 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 134 A C 1.953 179.563 177.584 0.044 0.000 1.169 134 A CA 0.994 52.959 52.037 -0.120 0.000 0.638 134 A CB -0.349 18.560 19.000 -0.153 0.000 0.812 134 A HN 0.264 nan 8.150 nan 0.000 0.446 135 L N -0.968 120.283 121.223 0.047 0.000 2.131 135 L HA -0.087 4.252 4.340 -0.000 0.000 0.206 135 L C 2.485 179.450 176.870 0.158 0.000 1.087 135 L CA 0.957 55.871 54.840 0.124 0.000 0.767 135 L CB -0.560 41.561 42.059 0.104 0.000 0.917 135 L HN 0.410 nan 8.230 nan 0.000 0.441 136 E N 0.351 120.597 120.200 0.077 0.000 2.070 136 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 136 E C 2.110 178.739 176.600 0.048 0.000 1.004 136 E CA 1.461 57.889 56.400 0.045 0.000 0.805 136 E CB -0.273 29.435 29.700 0.014 0.000 0.744 136 E HN 0.230 nan 8.360 nan 0.000 0.451 137 L N 0.977 122.242 121.223 0.070 0.000 1.971 137 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 137 L C 2.225 179.173 176.870 0.129 0.000 1.072 137 L CA 1.821 56.725 54.840 0.107 0.000 0.758 137 L CB -0.862 41.299 42.059 0.169 0.000 0.889 137 L HN 0.113 nan 8.230 nan 0.000 0.433 138 F N 0.571 120.514 119.950 -0.012 0.000 2.043 138 F HA -0.310 4.217 4.527 0.001 0.000 0.297 138 F C 2.655 178.375 175.800 -0.133 0.000 1.118 138 F CA 2.300 60.222 58.000 -0.129 0.000 1.202 138 F CB -0.535 38.387 39.000 -0.130 0.000 0.965 138 F HN 0.063 nan 8.300 nan 0.000 0.482 139 R N 0.231 120.580 120.500 -0.252 0.000 2.091 139 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 139 R C 2.430 178.545 176.300 -0.309 0.000 1.136 139 R CA 1.900 57.775 56.100 -0.375 0.000 0.959 139 R CB -0.498 29.719 30.300 -0.139 0.000 0.856 139 R HN 0.378 nan 8.270 nan 0.000 0.437 140 K N 0.751 121.051 120.400 -0.166 0.000 2.026 140 K HA -0.182 4.137 4.320 -0.000 0.000 0.208 140 K C 1.286 177.804 176.600 -0.135 0.000 1.048 140 K CA 2.116 58.330 56.287 -0.121 0.000 0.929 140 K CB -0.011 32.459 32.500 -0.050 0.000 0.713 140 K HN -0.005 nan 8.250 nan 0.000 0.439 141 D N 0.855 121.182 120.400 -0.120 0.000 2.117 141 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 141 D C 1.960 178.133 176.300 -0.210 0.000 0.982 141 D CA 0.873 54.819 54.000 -0.090 0.000 0.828 141 D CB -0.060 40.767 40.800 0.046 0.000 0.967 141 D HN 0.198 nan 8.370 nan 0.000 0.464 142 I N 1.114 121.428 120.570 -0.427 0.000 2.163 142 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 142 I C 2.360 178.176 176.117 -0.502 0.000 1.085 142 I CA 0.985 61.967 61.300 -0.531 0.000 1.347 142 I CB -0.941 36.546 38.000 -0.855 0.000 1.044 142 I HN -0.077 nan 8.210 nan 0.000 0.408 143 A N 0.707 123.250 122.820 -0.462 0.000 1.978 143 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 143 A C 2.517 180.037 177.584 -0.106 0.000 1.170 143 A CA 1.956 53.805 52.037 -0.313 0.000 0.636 143 A CB -0.622 18.251 19.000 -0.212 0.000 0.810 143 A HN 0.466 nan 8.150 nan 0.000 0.448 144 A N -0.714 122.050 122.820 -0.093 0.000 1.929 144 A HA -0.026 4.293 4.320 -0.000 0.000 0.216 144 A C 2.015 179.611 177.584 0.019 0.000 1.176 144 A CA 1.851 53.873 52.037 -0.024 0.000 0.628 144 A CB -0.257 18.729 19.000 -0.024 0.000 0.816 144 A HN 0.336 nan 8.150 nan 0.000 0.444 145 K N -0.758 119.647 120.400 0.009 0.000 2.057 145 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 145 K C 1.677 178.394 176.600 0.194 0.000 1.050 145 K CA 1.057 57.389 56.287 0.075 0.000 0.935 145 K CB -0.761 31.772 32.500 0.054 0.000 0.715 145 K HN 0.512 nan 8.250 nan 0.000 0.439 146 Y N 1.548 121.858 120.300 0.017 0.000 2.081 146 Y HA -0.252 4.296 4.550 -0.002 0.000 0.280 146 Y C 2.304 178.242 175.900 0.064 0.000 1.163 146 Y CA 1.299 59.447 58.100 0.081 0.000 1.135 146 Y CB -0.729 37.803 38.460 0.119 0.000 0.970 146 Y HN 0.105 nan 8.280 nan 0.000 0.498 147 K N 0.484 121.003 120.400 0.198 0.000 2.044 147 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 147 K C 1.821 178.463 176.600 0.069 0.000 1.049 147 K CA 2.089 58.432 56.287 0.094 0.000 0.927 147 K CB -0.178 32.353 32.500 0.052 0.000 0.713 147 K HN 0.408 nan 8.250 nan 0.000 0.443 148 E N 0.264 120.505 120.200 0.069 0.000 2.204 148 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 148 E C 1.821 178.450 176.600 0.048 0.000 0.990 148 E CA 0.903 57.331 56.400 0.048 0.000 0.821 148 E CB 0.012 29.738 29.700 0.044 0.000 0.750 148 E HN 0.363 nan 8.360 nan 0.000 0.477 149 L N -0.795 120.468 121.223 0.067 0.000 2.509 149 L HA 0.146 4.486 4.340 -0.000 0.000 0.222 149 L C 1.421 178.310 176.870 0.031 0.000 1.123 149 L CA 0.457 55.322 54.840 0.041 0.000 0.856 149 L CB 0.216 42.296 42.059 0.034 0.000 0.985 149 L HN 0.302 nan 8.230 nan 0.000 0.456 150 G N -0.964 107.867 108.800 0.051 0.000 2.148 150 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.203 150 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.203 150 G C 0.353 175.297 174.900 0.074 0.000 0.993 150 G CA 0.243 45.367 45.100 0.041 0.000 0.661 150 G HN 0.323 nan 8.290 nan 0.000 0.518 151 Y N 0.078 120.321 120.300 -0.095 0.000 2.607 151 Y HA 0.384 4.936 4.550 0.003 0.000 0.276 151 Y C 1.573 177.421 175.900 -0.086 0.000 1.117 151 Y CA 1.137 59.146 58.100 -0.152 0.000 1.273 151 Y CB 0.373 38.634 38.460 -0.331 0.000 1.282 151 Y HN 0.149 nan 8.280 nan 0.000 0.514 152 Q N 2.285 122.072 119.800 -0.021 0.000 2.348 152 Q HA -0.160 4.180 4.340 -0.000 0.000 0.357 152 Q C 0.037 175.819 176.000 -0.363 0.000 1.284 152 Q CA 0.866 56.636 55.803 -0.054 0.000 1.092 152 Q CB -1.459 27.254 28.738 -0.041 0.000 1.316 152 Q HN 0.672 nan 8.270 nan 0.000 0.399 153 G N 0.000 108.262 108.800 -0.897 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.426 45.100 -1.123 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925