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 2mgi_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKTGVTVL 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 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 1 V N 1.749 121.656 119.914 -0.011 0.000 2.655 1 V HA 0.477 4.596 4.120 -0.001 0.000 0.301 1 V C -1.011 175.064 176.094 -0.033 0.000 1.082 1 V CA -0.539 61.763 62.300 0.004 0.000 0.899 1 V CB 2.043 33.873 31.823 0.012 0.000 1.014 1 V HN 0.725 nan 8.190 nan 0.000 0.429 2 L N 3.732 124.920 121.223 -0.059 0.000 2.395 2 L HA 0.567 4.907 4.340 -0.001 0.000 0.269 2 L C 0.938 177.754 176.870 -0.091 0.000 1.133 2 L CA 0.698 55.388 54.840 -0.250 0.000 0.812 2 L CB 1.764 43.301 42.059 -0.870 0.000 1.125 2 L HN 0.905 nan 8.230 nan 0.000 0.452 3 S N 0.510 116.148 115.700 -0.104 0.000 2.632 3 S HA 0.172 4.642 4.470 -0.001 0.000 0.267 3 S C 0.929 175.582 174.600 0.089 0.000 1.276 3 S CA -0.316 57.890 58.200 0.010 0.000 0.998 3 S CB 1.065 64.257 63.200 -0.012 0.000 0.953 3 S HN 0.641 nan 8.310 nan 0.000 0.547 4 E N 1.877 122.173 120.200 0.159 0.000 2.118 4 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 4 E C 1.946 178.643 176.600 0.161 0.000 0.992 4 E CA 1.857 58.392 56.400 0.225 0.000 0.804 4 E CB -1.106 28.682 29.700 0.146 0.000 0.741 4 E HN 0.868 nan 8.360 nan 0.000 0.458 5 G N 0.016 108.861 108.800 0.074 0.000 2.422 5 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 5 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 5 G C 1.390 176.302 174.900 0.020 0.000 1.140 5 G CA 0.776 45.902 45.100 0.043 0.000 0.775 5 G HN 0.353 nan 8.290 nan 0.000 0.545 6 E N -0.508 119.665 120.200 -0.046 0.000 2.072 6 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 6 E C 2.166 178.692 176.600 -0.122 0.000 0.982 6 E CA 0.482 56.799 56.400 -0.138 0.000 0.803 6 E CB -0.181 29.357 29.700 -0.270 0.000 0.755 6 E HN 0.690 nan 8.360 nan 0.000 0.453 7 W N 1.723 123.037 121.300 0.024 0.000 2.342 7 W HA -0.184 4.475 4.660 -0.001 0.000 0.297 7 W C 2.461 179.009 176.519 0.049 0.000 1.213 7 W CA 0.678 58.040 57.345 0.028 0.000 1.251 7 W CB 0.022 29.494 29.460 0.020 0.000 1.136 7 W HN 0.133 nan 8.180 nan 0.000 0.526 8 Q N 0.109 120.065 119.800 0.259 0.000 2.084 8 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 8 Q C 2.195 178.309 176.000 0.190 0.000 0.978 8 Q CA 1.566 57.484 55.803 0.192 0.000 0.844 8 Q CB -0.628 28.183 28.738 0.121 0.000 0.898 8 Q HN 0.408 nan 8.270 nan 0.000 0.426 9 L N -0.230 121.076 121.223 0.138 0.000 2.083 9 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 9 L C 2.313 179.310 176.870 0.212 0.000 1.083 9 L CA 0.671 55.600 54.840 0.148 0.000 0.752 9 L CB -0.333 41.767 42.059 0.068 0.000 0.899 9 L HN 0.095 nan 8.230 nan 0.000 0.433 10 V N -0.062 119.968 119.914 0.193 0.000 2.379 10 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 10 V C 2.205 178.466 176.094 0.277 0.000 1.044 10 V CA 1.445 63.882 62.300 0.228 0.000 1.036 10 V CB -0.220 31.721 31.823 0.195 0.000 0.664 10 V HN 0.356 nan 8.190 nan 0.000 0.453 11 L N -0.774 120.615 121.223 0.278 0.000 2.395 11 L HA -0.061 4.278 4.340 -0.001 0.000 0.218 11 L C 2.428 179.430 176.870 0.221 0.000 1.130 11 L CA 0.972 55.963 54.840 0.251 0.000 0.826 11 L CB -0.617 41.564 42.059 0.204 0.000 0.941 11 L HN 0.441 nan 8.230 nan 0.000 0.451 12 H N -0.421 118.733 119.070 0.140 0.000 2.363 12 H HA -0.114 4.441 4.556 -0.002 0.000 0.301 12 H C 2.091 177.454 175.328 0.059 0.000 1.074 12 H CA 1.679 57.781 56.048 0.089 0.000 1.354 12 H CB 0.097 29.906 29.762 0.078 0.000 1.397 12 H HN 0.016 nan 8.280 nan 0.000 0.516 13 V N 0.306 120.230 119.914 0.016 0.000 2.667 13 V HA -0.140 3.979 4.120 -0.001 0.000 0.252 13 V C 2.029 178.012 176.094 -0.186 0.000 1.065 13 V CA 1.449 63.680 62.300 -0.115 0.000 1.083 13 V CB -0.547 31.354 31.823 0.130 0.000 0.692 13 V HN 0.679 nan 8.190 nan 0.000 0.468 14 W N 0.335 121.537 121.300 -0.163 0.000 2.402 14 W HA -0.138 4.522 4.660 -0.001 0.000 0.286 14 W C 2.228 178.619 176.519 -0.213 0.000 1.221 14 W CA 1.346 58.587 57.345 -0.174 0.000 1.257 14 W CB -0.142 29.273 29.460 -0.074 0.000 1.120 14 W HN 0.412 nan 8.180 nan 0.000 0.551 15 A N 0.529 123.279 122.820 -0.116 0.000 2.015 15 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 15 A C 1.934 179.341 177.584 -0.296 0.000 1.163 15 A CA 1.292 53.228 52.037 -0.169 0.000 0.646 15 A CB -0.421 18.509 19.000 -0.117 0.000 0.806 15 A HN 0.046 nan 8.150 nan 0.000 0.448 16 K N -0.342 119.804 120.400 -0.424 0.000 2.076 16 K HA 0.044 4.364 4.320 -0.001 0.000 0.204 16 K C 1.944 178.239 176.600 -0.508 0.000 1.051 16 K CA 1.086 57.112 56.287 -0.435 0.000 0.949 16 K CB -1.058 31.063 32.500 -0.631 0.000 0.726 16 K HN 0.314 nan 8.250 nan 0.000 0.443 17 V N 2.175 121.586 119.914 -0.838 0.000 2.332 17 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 17 V C 1.989 177.552 176.094 -0.886 0.000 1.055 17 V CA 1.745 63.298 62.300 -1.245 0.000 1.038 17 V CB -0.470 30.407 31.823 -1.576 0.000 0.651 17 V HN 0.388 nan 8.190 nan 0.000 0.450 18 E N -0.128 119.657 120.200 -0.691 0.000 2.401 18 E HA -0.119 4.230 4.350 -0.001 0.000 0.199 18 E C 2.147 178.617 176.600 -0.216 0.000 1.023 18 E CA 0.819 56.984 56.400 -0.392 0.000 0.859 18 E CB -0.198 29.348 29.700 -0.256 0.000 0.780 18 E HN 0.641 nan 8.360 nan 0.000 0.523 19 A N 1.203 123.911 122.820 -0.186 0.000 2.066 19 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 19 A C 0.954 178.517 177.584 -0.034 0.000 1.157 19 A CA 0.985 52.974 52.037 -0.079 0.000 0.670 19 A CB 0.298 19.274 19.000 -0.040 0.000 0.804 19 A HN 0.103 nan 8.150 nan 0.000 0.453 20 D N -1.326 119.066 120.400 -0.013 0.000 2.586 20 D HA 0.333 4.972 4.640 -0.001 0.000 0.254 20 D C 0.590 176.948 176.300 0.095 0.000 1.248 20 D CA -0.266 53.775 54.000 0.069 0.000 0.843 20 D CB 0.521 41.398 40.800 0.129 0.000 1.332 20 D HN -0.128 nan 8.370 nan 0.000 0.523 21 V N 1.735 121.633 119.914 -0.026 0.000 2.427 21 V HA -0.104 4.015 4.120 -0.001 0.000 0.248 21 V C 2.483 178.586 176.094 0.015 0.000 1.051 21 V CA 2.067 64.336 62.300 -0.051 0.000 1.048 21 V CB -0.555 31.233 31.823 -0.058 0.000 0.666 21 V HN 0.567 nan 8.190 nan 0.000 0.456 22 A N 0.567 123.395 122.820 0.014 0.000 1.897 22 A HA -0.006 4.313 4.320 -0.001 0.000 0.215 22 A C 2.409 179.993 177.584 -0.001 0.000 1.181 22 A CA 1.724 53.765 52.037 0.006 0.000 0.620 22 A CB -1.117 17.881 19.000 -0.004 0.000 0.821 22 A HN 0.499 nan 8.150 nan 0.000 0.443 23 G N -0.989 107.810 108.800 -0.003 0.000 2.421 23 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 23 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 23 G C 1.375 176.226 174.900 -0.081 0.000 1.171 23 G CA 1.300 46.363 45.100 -0.063 0.000 0.775 23 G HN 0.675 nan 8.290 nan 0.000 0.543 24 H N 0.243 119.260 119.070 -0.088 0.000 2.353 24 H HA 0.027 4.582 4.556 -0.002 0.000 0.300 24 H C 2.834 178.117 175.328 -0.074 0.000 1.090 24 H CA 1.348 57.341 56.048 -0.092 0.000 1.327 24 H CB -0.428 29.252 29.762 -0.138 0.000 1.383 24 H HN 0.356 nan 8.280 nan 0.000 0.508 25 G N 0.243 109.086 108.800 0.071 0.000 2.491 25 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 25 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 25 G C 1.504 176.384 174.900 -0.033 0.000 1.180 25 G CA 0.960 46.074 45.100 0.022 0.000 0.774 25 G HN 0.406 nan 8.290 nan 0.000 0.562 26 Q N -0.002 119.766 119.800 -0.053 0.000 2.002 26 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 26 Q C 2.414 178.355 176.000 -0.099 0.000 0.988 26 Q CA 1.575 57.324 55.803 -0.090 0.000 0.843 26 Q CB -0.201 28.484 28.738 -0.090 0.000 0.908 26 Q HN 0.336 nan 8.270 nan 0.000 0.420 27 D N 0.501 120.847 120.400 -0.089 0.000 2.116 27 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 27 D C 1.807 178.062 176.300 -0.074 0.000 0.998 27 D CA 1.161 55.110 54.000 -0.085 0.000 0.836 27 D CB -0.269 40.471 40.800 -0.099 0.000 0.951 27 D HN 0.229 nan 8.370 nan 0.000 0.449 28 I N 0.265 120.805 120.570 -0.051 0.000 2.179 28 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 28 I C 2.429 178.447 176.117 -0.166 0.000 1.088 28 I CA 0.713 61.985 61.300 -0.048 0.000 1.357 28 I CB -0.117 37.892 38.000 0.015 0.000 1.051 28 I HN 0.014 nan 8.210 nan 0.000 0.409 29 L N 0.121 121.196 121.223 -0.246 0.000 2.093 29 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 29 L C 2.490 178.939 176.870 -0.701 0.000 1.085 29 L CA 1.451 55.955 54.840 -0.561 0.000 0.755 29 L CB -0.371 41.421 42.059 -0.445 0.000 0.904 29 L HN 0.252 nan 8.230 nan 0.000 0.435 30 I N -0.570 119.818 120.570 -0.303 0.000 2.315 30 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 30 I C 2.754 178.785 176.117 -0.144 0.000 1.117 30 I CA 0.603 61.819 61.300 -0.140 0.000 1.404 30 I CB -0.226 37.730 38.000 -0.074 0.000 1.071 30 I HN 0.228 nan 8.210 nan 0.000 0.419 31 R N 1.579 121.980 120.500 -0.165 0.000 2.096 31 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 31 R C 2.057 178.267 176.300 -0.149 0.000 1.127 31 R CA 1.699 57.704 56.100 -0.158 0.000 0.968 31 R CB -1.078 29.151 30.300 -0.119 0.000 0.861 31 R HN 0.306 nan 8.270 nan 0.000 0.440 32 L N -0.231 120.872 121.223 -0.201 0.000 2.027 32 L HA 0.006 4.345 4.340 -0.001 0.000 0.206 32 L C 1.793 178.645 176.870 -0.029 0.000 1.074 32 L CA 1.741 56.502 54.840 -0.132 0.000 0.745 32 L CB -0.624 41.273 42.059 -0.271 0.000 0.898 32 L HN 0.079 nan 8.230 nan 0.000 0.433 33 F N 0.148 120.104 119.950 0.010 0.000 2.259 33 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 33 F C 2.344 178.114 175.800 -0.049 0.000 1.088 33 F CA 0.872 58.871 58.000 -0.003 0.000 1.358 33 F CB -0.953 38.041 39.000 -0.009 0.000 1.040 33 F HN 0.093 nan 8.300 nan 0.000 0.505 34 K N -0.481 119.964 120.400 0.076 0.000 2.167 34 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 34 K C 2.175 178.711 176.600 -0.107 0.000 1.052 34 K CA 1.225 57.502 56.287 -0.017 0.000 0.956 34 K CB -0.256 32.209 32.500 -0.059 0.000 0.735 34 K HN 0.085 nan 8.250 nan 0.000 0.451 35 S N -0.225 115.369 115.700 -0.177 0.000 2.395 35 S HA -0.016 4.453 4.470 -0.001 0.000 0.225 35 S C 0.406 174.608 174.600 -0.663 0.000 1.027 35 S CA 0.618 58.566 58.200 -0.421 0.000 0.965 35 S CB 0.062 62.983 63.200 -0.465 0.000 0.812 35 S HN 0.311 nan 8.310 nan 0.000 0.482 36 H N -0.059 118.904 119.070 -0.179 0.000 2.607 36 H HA 0.240 4.795 4.556 -0.002 0.000 0.248 36 H C -2.414 172.883 175.328 -0.052 0.000 1.355 36 H CA -1.564 54.345 56.048 -0.232 0.000 1.524 36 H CB 1.142 30.595 29.762 -0.514 0.000 1.563 36 H HN 0.155 nan 8.280 nan 0.000 0.509 37 P HA -0.170 nan 4.420 nan 0.000 0.220 37 P C 1.674 179.024 177.300 0.084 0.000 1.148 37 P CA 0.984 64.132 63.100 0.080 0.000 0.803 37 P CB 0.413 32.130 31.700 0.030 0.000 0.782 38 E N 0.275 120.526 120.200 0.085 0.000 2.265 38 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 38 E C 1.369 178.031 176.600 0.103 0.000 0.996 38 E CA 1.968 58.435 56.400 0.111 0.000 0.832 38 E CB -1.626 28.177 29.700 0.171 0.000 0.756 38 E HN 0.327 nan 8.360 nan 0.000 0.491 39 T N -0.391 114.185 114.554 0.036 0.000 2.951 39 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 39 T C 1.947 176.845 174.700 0.330 0.000 1.073 39 T CA 0.845 62.985 62.100 0.067 0.000 1.134 39 T CB -0.347 68.573 68.868 0.087 0.000 0.884 39 T HN 0.132 nan 8.240 nan 0.000 0.479 40 L N 1.482 122.798 121.223 0.155 0.000 2.191 40 L HA 0.094 4.433 4.340 -0.001 0.000 0.212 40 L C 2.310 179.189 176.870 0.015 0.000 1.103 40 L CA 1.552 56.271 54.840 -0.201 0.000 0.769 40 L CB -0.789 40.986 42.059 -0.473 0.000 0.908 40 L HN 0.301 nan 8.230 nan 0.000 0.438 41 E N -0.796 119.443 120.200 0.064 0.000 2.265 41 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 41 E C 1.700 178.327 176.600 0.044 0.000 0.996 41 E CA 0.574 57.008 56.400 0.057 0.000 0.832 41 E CB 0.059 29.810 29.700 0.084 0.000 0.756 41 E HN 0.403 nan 8.360 nan 0.000 0.491 42 K N 0.072 120.509 120.400 0.061 0.000 2.365 42 K HA -0.025 4.294 4.320 -0.001 0.000 0.199 42 K C 0.063 176.462 176.600 -0.334 0.000 1.045 42 K CA 0.482 56.700 56.287 -0.114 0.000 0.962 42 K CB 0.039 32.456 32.500 -0.140 0.000 0.759 42 K HN 0.072 nan 8.250 nan 0.000 0.469 43 F N 1.471 121.310 119.950 -0.184 0.000 2.334 43 F HA 0.092 4.619 4.527 -0.001 0.000 0.365 43 F C 1.042 176.598 175.800 -0.408 0.000 1.124 43 F CA -0.597 57.153 58.000 -0.416 0.000 1.166 43 F CB 0.913 39.430 39.000 -0.805 0.000 1.355 43 F HN -0.136 nan 8.300 nan 0.000 0.532 44 D N 1.108 121.417 120.400 -0.152 0.000 2.264 44 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 44 D C 2.275 178.534 176.300 -0.068 0.000 0.966 44 D CA 1.029 54.978 54.000 -0.085 0.000 0.864 44 D CB 0.100 40.864 40.800 -0.059 0.000 0.933 44 D HN 0.409 nan 8.370 nan 0.000 0.499 45 R N -0.560 119.844 120.500 -0.161 0.000 2.073 45 R HA -0.047 4.292 4.340 -0.001 0.000 0.229 45 R C 0.504 176.871 176.300 0.112 0.000 1.120 45 R CA 1.052 57.121 56.100 -0.052 0.000 0.967 45 R CB 0.095 30.355 30.300 -0.066 0.000 0.862 45 R HN 0.267 nan 8.270 nan 0.000 0.436 46 F N -2.087 117.946 119.950 0.138 0.000 2.777 46 F HA 0.440 4.966 4.527 -0.002 0.000 0.361 46 F C 0.656 176.367 175.800 -0.149 0.000 1.254 46 F CA -1.093 56.915 58.000 0.014 0.000 1.181 46 F CB -0.169 38.776 39.000 -0.092 0.000 1.082 46 F HN -0.265 nan 8.300 nan 0.000 0.510 47 K N 1.162 121.593 120.400 0.052 0.000 2.152 47 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 47 K C 2.065 178.668 176.600 0.006 0.000 1.048 47 K CA 2.045 58.334 56.287 0.003 0.000 0.933 47 K CB -0.311 32.211 32.500 0.035 0.000 0.721 47 K HN 0.650 nan 8.250 nan 0.000 0.447 48 H N 0.159 119.245 119.070 0.026 0.000 2.546 48 H HA 0.012 4.567 4.556 -0.001 0.000 0.277 48 H C 0.242 175.581 175.328 0.019 0.000 1.004 48 H CA 0.054 56.114 56.048 0.020 0.000 1.231 48 H CB -0.882 28.895 29.762 0.024 0.000 1.382 48 H HN 0.097 nan 8.280 nan 0.000 0.580 49 L N 1.909 122.818 121.223 -0.524 0.000 2.534 49 L HA 0.007 4.346 4.340 -0.001 0.000 0.271 49 L C 1.145 177.929 176.870 -0.144 0.000 1.178 49 L CA 0.230 54.877 54.840 -0.321 0.000 0.907 49 L CB 0.600 42.491 42.059 -0.281 0.000 1.164 49 L HN 0.110 nan 8.230 nan 0.000 0.482 50 K N 0.811 121.161 120.400 -0.083 0.000 2.308 50 K HA 0.072 4.391 4.320 -0.001 0.000 0.197 50 K C 0.691 177.269 176.600 -0.038 0.000 1.049 50 K CA 0.500 56.761 56.287 -0.043 0.000 0.991 50 K CB 0.414 32.905 32.500 -0.015 0.000 0.836 50 K HN 0.808 nan 8.250 nan 0.000 0.500 51 T N -2.581 111.948 114.554 -0.042 0.000 2.916 51 T HA 0.211 4.560 4.350 -0.001 0.000 0.292 51 T C 0.809 175.486 174.700 -0.037 0.000 1.064 51 T CA -0.917 61.163 62.100 -0.033 0.000 1.011 51 T CB 2.237 71.090 68.868 -0.026 0.000 1.152 51 T HN 0.075 nan 8.240 nan 0.000 0.510 52 E N 0.395 120.578 120.200 -0.029 0.000 2.110 52 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 52 E C 2.184 178.759 176.600 -0.041 0.000 0.988 52 E CA 1.283 57.665 56.400 -0.031 0.000 0.804 52 E CB -0.499 29.182 29.700 -0.030 0.000 0.745 52 E HN 0.767 nan 8.360 nan 0.000 0.458 53 A N 0.966 123.764 122.820 -0.037 0.000 1.933 53 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 53 A C 1.939 179.495 177.584 -0.046 0.000 1.175 53 A CA 1.601 53.615 52.037 -0.038 0.000 0.628 53 A CB -0.456 18.526 19.000 -0.030 0.000 0.814 53 A HN 0.324 nan 8.150 nan 0.000 0.444 54 E N -0.698 119.473 120.200 -0.049 0.000 2.077 54 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 54 E C 2.103 178.649 176.600 -0.090 0.000 0.989 54 E CA 1.447 57.811 56.400 -0.061 0.000 0.800 54 E CB -0.248 29.412 29.700 -0.067 0.000 0.746 54 E HN 0.661 nan 8.360 nan 0.000 0.452 55 M N 0.364 119.906 119.600 -0.097 0.000 2.108 55 M HA -0.201 4.278 4.480 -0.001 0.000 0.261 55 M C 2.135 178.362 176.300 -0.121 0.000 1.066 55 M CA 1.481 56.706 55.300 -0.125 0.000 1.107 55 M CB -0.164 32.395 32.600 -0.068 0.000 1.356 55 M HN -0.082 nan 8.290 nan 0.000 0.406 56 K N 0.148 120.497 120.400 -0.086 0.000 2.211 56 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 56 K C 1.653 178.205 176.600 -0.079 0.000 1.050 56 K CA 1.268 57.506 56.287 -0.081 0.000 0.945 56 K CB -0.081 32.381 32.500 -0.063 0.000 0.732 56 K HN 0.292 nan 8.250 nan 0.000 0.451 57 A N 0.462 123.238 122.820 -0.073 0.000 2.275 57 A HA 0.064 4.384 4.320 -0.001 0.000 0.212 57 A C 0.610 178.156 177.584 -0.064 0.000 1.201 57 A CA -0.115 51.887 52.037 -0.058 0.000 0.843 57 A CB 0.201 19.177 19.000 -0.040 0.000 0.873 57 A HN 0.115 nan 8.150 nan 0.000 0.492 58 S N -0.265 115.373 115.700 -0.103 0.000 2.465 58 S HA 0.286 4.755 4.470 -0.001 0.000 0.279 58 S C 0.820 175.353 174.600 -0.113 0.000 1.201 58 S CA -0.305 57.825 58.200 -0.115 0.000 1.053 58 S CB 0.999 64.072 63.200 -0.212 0.000 0.953 58 S HN 0.392 nan 8.310 nan 0.000 0.488 59 E N 3.527 123.695 120.200 -0.054 0.000 2.152 59 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 59 E C 1.033 177.617 176.600 -0.027 0.000 0.983 59 E CA 1.341 57.721 56.400 -0.033 0.000 0.818 59 E CB 0.008 29.707 29.700 -0.001 0.000 0.758 59 E HN 0.744 nan 8.360 nan 0.000 0.467 60 D N -0.167 120.230 120.400 -0.004 0.000 2.117 60 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 60 D C 1.937 178.207 176.300 -0.050 0.000 0.987 60 D CA 0.628 54.674 54.000 0.077 0.000 0.829 60 D CB -0.196 40.758 40.800 0.257 0.000 0.961 60 D HN 0.199 nan 8.370 nan 0.000 0.460 61 L N 0.594 121.553 121.223 -0.439 0.000 2.046 61 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 61 L C 2.195 178.910 176.870 -0.258 0.000 1.077 61 L CA 1.520 55.930 54.840 -0.717 0.000 0.747 61 L CB -0.093 41.468 42.059 -0.830 0.000 0.896 61 L HN -0.079 nan 8.230 nan 0.000 0.432 62 K N -0.138 120.164 120.400 -0.163 0.000 2.097 62 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 62 K C 2.044 178.630 176.600 -0.023 0.000 1.050 62 K CA 1.398 57.636 56.287 -0.082 0.000 0.938 62 K CB -0.015 32.445 32.500 -0.066 0.000 0.718 62 K HN 0.243 nan 8.250 nan 0.000 0.442 63 K N -0.124 120.279 120.400 0.006 0.000 2.057 63 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 63 K C 2.153 178.802 176.600 0.083 0.000 1.049 63 K CA 1.856 58.173 56.287 0.049 0.000 0.931 63 K CB -0.278 32.263 32.500 0.069 0.000 0.714 63 K HN 0.214 nan 8.250 nan 0.000 0.440 64 T N 0.722 115.345 114.554 0.115 0.000 2.684 64 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 64 T C 2.016 176.795 174.700 0.132 0.000 1.036 64 T CA 1.639 63.847 62.100 0.179 0.000 1.148 64 T CB -0.658 68.386 68.868 0.292 0.000 0.863 64 T HN 0.501 nan 8.240 nan 0.000 0.436 65 G N 0.917 109.753 108.800 0.060 0.000 2.440 65 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 65 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 65 G C 1.708 176.646 174.900 0.063 0.000 1.154 65 G CA 0.933 46.058 45.100 0.041 0.000 0.767 65 G HN 0.441 nan 8.290 nan 0.000 0.552 66 V N 0.831 120.778 119.914 0.055 0.000 2.358 66 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 66 V C 3.165 179.309 176.094 0.082 0.000 1.047 66 V CA 2.327 64.662 62.300 0.058 0.000 1.035 66 V CB -0.800 31.049 31.823 0.043 0.000 0.658 66 V HN 0.399 nan 8.190 nan 0.000 0.452 67 T N -0.086 114.528 114.554 0.099 0.000 2.746 67 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 67 T C 1.954 176.729 174.700 0.125 0.000 1.039 67 T CA 1.669 63.838 62.100 0.114 0.000 1.142 67 T CB -0.251 68.699 68.868 0.136 0.000 0.866 67 T HN 0.270 nan 8.240 nan 0.000 0.444 68 V N 1.528 121.527 119.914 0.142 0.000 2.287 68 V HA -0.134 3.986 4.120 -0.001 0.000 0.248 68 V C 2.509 178.674 176.094 0.119 0.000 1.053 68 V CA 1.565 63.950 62.300 0.142 0.000 1.027 68 V CB -0.637 31.284 31.823 0.163 0.000 0.646 68 V HN 0.445 nan 8.190 nan 0.000 0.447 69 L N -0.598 120.710 121.223 0.141 0.000 2.093 69 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 69 L C 2.621 179.631 176.870 0.233 0.000 1.085 69 L CA 1.847 56.818 54.840 0.219 0.000 0.755 69 L CB -1.017 41.147 42.059 0.176 0.000 0.904 69 L HN 0.369 nan 8.230 nan 0.000 0.435 70 T N 0.124 114.768 114.554 0.150 0.000 2.746 70 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 70 T C 2.000 176.755 174.700 0.092 0.000 1.039 70 T CA 1.388 63.566 62.100 0.130 0.000 1.142 70 T CB -0.184 68.738 68.868 0.090 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 A N 1.062 123.921 122.820 0.065 0.000 1.930 71 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 71 A C 2.218 179.764 177.584 -0.063 0.000 1.175 71 A CA 1.076 53.124 52.037 0.018 0.000 0.627 71 A CB -0.685 18.333 19.000 0.030 0.000 0.815 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.122 121.289 121.223 -0.094 0.000 2.056 72 L HA 0.034 4.373 4.340 -0.001 0.000 0.207 72 L C 2.362 179.018 176.870 -0.356 0.000 1.078 72 L CA 2.218 56.885 54.840 -0.288 0.000 0.749 72 L CB -1.090 40.795 42.059 -0.289 0.000 0.901 72 L HN 0.285 nan 8.230 nan 0.000 0.433 73 G N -0.942 107.758 108.800 -0.167 0.000 2.442 73 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 73 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 73 G C 1.582 176.373 174.900 -0.181 0.000 1.141 73 G CA 0.756 45.709 45.100 -0.246 0.000 0.763 73 G HN 0.623 nan 8.290 nan 0.000 0.554 74 A N 0.219 122.996 122.820 -0.072 0.000 2.015 74 A HA 0.153 4.472 4.320 -0.001 0.000 0.219 74 A C 2.340 179.876 177.584 -0.080 0.000 1.163 74 A CA 1.001 53.007 52.037 -0.052 0.000 0.646 74 A CB -0.235 18.759 19.000 -0.010 0.000 0.806 74 A HN 0.400 nan 8.150 nan 0.000 0.448 75 I N -0.701 119.794 120.570 -0.124 0.000 2.333 75 I HA -0.149 4.020 4.170 -0.001 0.000 0.246 75 I C 2.171 178.230 176.117 -0.097 0.000 1.106 75 I CA 0.720 61.971 61.300 -0.082 0.000 1.411 75 I CB -0.127 37.777 38.000 -0.160 0.000 1.082 75 I HN 0.261 nan 8.210 nan 0.000 0.420 76 L N 0.347 121.437 121.223 -0.221 0.000 2.141 76 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 76 L C 2.277 178.999 176.870 -0.247 0.000 1.094 76 L CA 1.299 56.027 54.840 -0.186 0.000 0.763 76 L CB -0.511 41.341 42.059 -0.345 0.000 0.908 76 L HN 0.149 nan 8.230 nan 0.000 0.437 77 K N -0.273 119.998 120.400 -0.215 0.000 2.362 77 K HA -0.111 4.208 4.320 -0.001 0.000 0.200 77 K C 1.906 178.369 176.600 -0.229 0.000 1.046 77 K CA 0.568 56.747 56.287 -0.180 0.000 0.952 77 K CB 0.094 32.536 32.500 -0.096 0.000 0.753 77 K HN 0.058 nan 8.250 nan 0.000 0.466 78 K N 0.934 121.204 120.400 -0.216 0.000 2.283 78 K HA -0.044 4.275 4.320 -0.001 0.000 0.202 78 K C 0.235 176.620 176.600 -0.359 0.000 1.048 78 K CA 0.718 56.892 56.287 -0.188 0.000 0.948 78 K CB -0.022 32.434 32.500 -0.073 0.000 0.742 78 K HN 0.078 nan 8.250 nan 0.000 0.458 79 K N -0.820 119.098 120.400 -0.804 0.000 3.125 79 K HA -0.224 4.096 4.320 -0.001 0.000 0.268 79 K C 0.598 176.611 176.600 -0.979 0.000 1.078 79 K CA 0.246 55.488 56.287 -1.742 0.000 0.775 79 K CB -1.767 29.925 32.500 -1.348 0.000 1.253 79 K HN 0.472 nan 8.250 nan 0.000 0.486 80 G N -0.561 107.912 108.800 -0.544 0.000 2.254 80 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.225 80 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.225 80 G C -0.174 174.222 174.900 -0.840 0.000 1.003 80 G CA 0.210 45.032 45.100 -0.463 0.000 0.622 80 G HN 0.526 nan 8.290 nan 0.000 0.507 81 H N 1.419 120.246 119.070 -0.404 0.000 2.745 81 H HA 0.473 5.029 4.556 -0.001 0.000 0.235 81 H C 1.360 176.554 175.328 -0.223 0.000 1.815 81 H CA 0.407 56.283 56.048 -0.287 0.000 1.321 81 H CB -0.385 29.266 29.762 -0.184 0.000 1.716 81 H HN 0.754 nan 8.280 nan 0.000 0.546 82 H N -0.581 118.513 119.070 0.039 0.000 2.923 82 H HA 0.122 4.677 4.556 -0.002 0.000 0.268 82 H C 0.589 175.942 175.328 0.043 0.000 1.148 82 H CA -0.159 55.909 56.048 0.033 0.000 1.146 82 H CB 0.569 30.346 29.762 0.026 0.000 1.607 82 H HN 0.288 nan 8.280 nan 0.000 0.566 83 E N 2.793 123.130 120.200 0.229 0.000 2.132 83 E HA -0.296 4.053 4.350 -0.001 0.000 0.218 83 E C 2.417 179.095 176.600 0.131 0.000 1.058 83 E CA 2.332 58.841 56.400 0.181 0.000 0.882 83 E CB -0.565 29.194 29.700 0.098 0.000 0.774 83 E HN 0.605 nan 8.360 nan 0.000 0.467 84 A N 0.627 123.506 122.820 0.099 0.000 1.902 84 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 84 A C 2.047 179.677 177.584 0.077 0.000 1.181 84 A CA 1.771 53.852 52.037 0.073 0.000 0.623 84 A CB -0.530 18.502 19.000 0.053 0.000 0.818 84 A HN 0.187 nan 8.150 nan 0.000 0.443 85 E N -0.547 119.708 120.200 0.091 0.000 2.204 85 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 85 E C 1.679 178.323 176.600 0.073 0.000 0.990 85 E CA 0.636 57.081 56.400 0.076 0.000 0.821 85 E CB -0.256 29.490 29.700 0.076 0.000 0.750 85 E HN 0.463 nan 8.360 nan 0.000 0.477 86 L N 0.502 121.776 121.223 0.084 0.000 2.240 86 L HA -0.042 4.297 4.340 -0.001 0.000 0.211 86 L C 1.771 178.678 176.870 0.061 0.000 1.106 86 L CA 1.396 56.270 54.840 0.057 0.000 0.793 86 L CB -0.135 41.942 42.059 0.031 0.000 0.927 86 L HN -0.029 nan 8.230 nan 0.000 0.446 87 K N -0.005 120.435 120.400 0.067 0.000 1.978 87 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 87 K C -0.372 176.268 176.600 0.066 0.000 1.049 87 K CA 2.038 58.363 56.287 0.063 0.000 0.939 87 K CB -1.338 31.195 32.500 0.055 0.000 0.721 87 K HN 0.273 nan 8.250 nan 0.000 0.441 88 P HA -0.214 nan 4.420 nan 0.000 0.216 88 P C 1.531 178.892 177.300 0.102 0.000 1.150 88 P CA 1.239 64.381 63.100 0.069 0.000 0.837 88 P CB -0.046 31.694 31.700 0.066 0.000 0.786 89 L N -0.281 121.004 121.223 0.104 0.000 2.005 89 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 89 L C 2.389 179.363 176.870 0.173 0.000 1.072 89 L CA 2.293 57.203 54.840 0.116 0.000 0.744 89 L CB -1.363 40.724 42.059 0.047 0.000 0.895 89 L HN -0.041 nan 8.230 nan 0.000 0.433 90 A N -0.619 122.288 122.820 0.145 0.000 1.933 90 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 90 A C 2.208 179.907 177.584 0.192 0.000 1.175 90 A CA 1.909 54.094 52.037 0.246 0.000 0.628 90 A CB -0.601 18.512 19.000 0.187 0.000 0.814 90 A HN 0.658 nan 8.150 nan 0.000 0.444 91 Q N 0.259 120.118 119.800 0.098 0.000 2.046 91 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 91 Q C 2.271 178.235 176.000 -0.060 0.000 0.975 91 Q CA 2.328 58.134 55.803 0.004 0.000 0.836 91 Q CB -0.202 28.534 28.738 -0.003 0.000 0.896 91 Q HN 0.776 nan 8.270 nan 0.000 0.428 92 S N -0.896 114.808 115.700 0.007 0.000 2.406 92 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 92 S C 1.443 175.843 174.600 -0.334 0.000 1.020 92 S CA 1.147 59.237 58.200 -0.182 0.000 0.965 92 S CB -0.426 62.720 63.200 -0.090 0.000 0.798 92 S HN 0.505 nan 8.310 nan 0.000 0.488 93 H N 1.566 120.592 119.070 -0.074 0.000 2.470 93 H HA 0.471 5.025 4.556 -0.002 0.000 0.289 93 H C 2.341 177.475 175.328 -0.324 0.000 1.033 93 H CA 0.859 56.913 56.048 0.010 0.000 1.331 93 H CB -0.457 29.462 29.762 0.262 0.000 1.414 93 H HN 0.578 nan 8.280 nan 0.000 0.545 94 A N -0.475 122.073 122.820 -0.452 0.000 1.975 94 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 94 A C 2.029 179.029 177.584 -0.974 0.000 1.170 94 A CA 1.614 52.938 52.037 -1.188 0.000 0.656 94 A CB -0.181 18.175 19.000 -1.072 0.000 0.821 94 A HN 0.384 nan 8.150 nan 0.000 0.449 95 T N -1.355 112.870 114.554 -0.549 0.000 3.046 95 T HA 0.091 4.440 4.350 -0.001 0.000 0.242 95 T C 1.921 176.403 174.700 -0.363 0.000 1.018 95 T CA 1.141 63.003 62.100 -0.398 0.000 1.131 95 T CB 0.146 68.859 68.868 -0.259 0.000 0.904 95 T HN 0.444 nan 8.240 nan 0.000 0.459 96 K N 0.130 120.268 120.400 -0.438 0.000 2.063 96 K HA -0.001 4.318 4.320 -0.001 0.000 0.204 96 K C 2.209 178.553 176.600 -0.428 0.000 1.039 96 K CA 0.692 56.705 56.287 -0.457 0.000 0.957 96 K CB 0.092 32.214 32.500 -0.630 0.000 0.764 96 K HN 0.259 nan 8.250 nan 0.000 0.447 97 H N 0.467 119.354 119.070 -0.304 0.000 2.448 97 H HA 0.132 4.687 4.556 -0.002 0.000 0.292 97 H C 0.014 175.175 175.328 -0.278 0.000 1.035 97 H CA 0.714 56.572 56.048 -0.316 0.000 1.349 97 H CB 0.195 29.688 29.762 -0.448 0.000 1.425 97 H HN 0.018 nan 8.280 nan 0.000 0.539 98 K N 0.463 120.695 120.400 -0.281 0.000 3.851 98 K HA -0.096 4.223 4.320 -0.001 0.000 0.284 98 K C -1.334 175.208 176.600 -0.097 0.000 1.048 98 K CA 0.138 56.237 56.287 -0.313 0.000 0.862 98 K CB -1.479 30.910 32.500 -0.185 0.000 1.439 98 K HN 0.180 nan 8.250 nan 0.000 0.446 99 I N 2.308 122.869 120.570 -0.015 0.000 2.330 99 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 99 I C -1.798 174.477 176.117 0.264 0.000 1.001 99 I CA -2.799 58.578 61.300 0.129 0.000 1.193 99 I CB 0.830 39.014 38.000 0.306 0.000 1.345 99 I HN 0.076 nan 8.210 nan 0.000 0.461 100 P HA 0.205 nan 4.420 nan 0.000 0.272 100 P C 1.203 178.521 177.300 0.030 0.000 1.230 100 P CA -0.411 62.683 63.100 -0.009 0.000 0.788 100 P CB 1.437 32.943 31.700 -0.322 0.000 0.949 101 I N 0.982 121.562 120.570 0.016 0.000 2.264 101 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 101 I C 2.193 178.228 176.117 -0.136 0.000 1.111 101 I CA 1.786 63.032 61.300 -0.090 0.000 1.382 101 I CB -1.346 36.569 38.000 -0.141 0.000 1.060 101 I HN 0.456 nan 8.210 nan 0.000 0.418 102 K N 1.086 121.369 120.400 -0.195 0.000 2.074 102 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 102 K C 2.128 178.416 176.600 -0.519 0.000 1.048 102 K CA 1.752 57.817 56.287 -0.370 0.000 0.926 102 K CB -0.531 31.767 32.500 -0.336 0.000 0.713 102 K HN 0.153 nan 8.250 nan 0.000 0.444 103 Y N 0.791 120.843 120.300 -0.413 0.000 2.224 103 Y HA -0.100 4.449 4.550 -0.002 0.000 0.289 103 Y C 2.000 177.866 175.900 -0.057 0.000 1.146 103 Y CA 0.867 58.847 58.100 -0.201 0.000 1.182 103 Y CB -0.594 37.913 38.460 0.079 0.000 0.983 103 Y HN 0.023 nan 8.280 nan 0.000 0.524 104 L N -0.591 120.704 121.223 0.120 0.000 2.141 104 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 104 L C 2.226 179.142 176.870 0.078 0.000 1.094 104 L CA 1.245 56.159 54.840 0.124 0.000 0.763 104 L CB -0.508 41.576 42.059 0.041 0.000 0.908 104 L HN 0.185 nan 8.230 nan 0.000 0.437 105 E N -0.092 120.082 120.200 -0.042 0.000 2.051 105 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 105 E C 2.162 178.834 176.600 0.120 0.000 0.991 105 E CA 1.207 57.602 56.400 -0.008 0.000 0.799 105 E CB -0.045 29.588 29.700 -0.112 0.000 0.748 105 E HN 0.286 nan 8.360 nan 0.000 0.449 106 F N 0.648 120.579 119.950 -0.033 0.000 2.126 106 F HA -0.173 4.354 4.527 -0.002 0.000 0.299 106 F C 2.306 178.100 175.800 -0.010 0.000 1.096 106 F CA 0.725 58.627 58.000 -0.163 0.000 1.255 106 F CB -0.780 37.934 39.000 -0.476 0.000 0.997 106 F HN 0.067 nan 8.300 nan 0.000 0.479 107 I N -0.957 119.754 120.570 0.235 0.000 2.546 107 I HA -0.236 3.933 4.170 -0.001 0.000 0.255 107 I C 2.209 178.427 176.117 0.168 0.000 1.163 107 I CA 0.820 62.227 61.300 0.179 0.000 1.457 107 I CB -0.206 37.904 38.000 0.182 0.000 1.092 107 I HN -0.015 nan 8.210 nan 0.000 0.434 108 S N 0.611 116.417 115.700 0.177 0.000 2.382 108 S HA -0.252 4.217 4.470 -0.001 0.000 0.228 108 S C 1.838 176.543 174.600 0.175 0.000 1.027 108 S CA 1.753 60.053 58.200 0.167 0.000 0.991 108 S CB -0.315 62.980 63.200 0.158 0.000 0.823 108 S HN 0.643 nan 8.310 nan 0.000 0.469 109 E N 1.479 121.793 120.200 0.190 0.000 2.152 109 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 109 E C 1.986 178.705 176.600 0.200 0.000 0.983 109 E CA 0.964 57.484 56.400 0.199 0.000 0.818 109 E CB -0.252 29.583 29.700 0.225 0.000 0.758 109 E HN 0.462 nan 8.360 nan 0.000 0.467 110 A N 1.246 124.169 122.820 0.173 0.000 1.968 110 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 110 A C 2.168 179.846 177.584 0.156 0.000 1.169 110 A CA 0.799 52.919 52.037 0.139 0.000 0.638 110 A CB -0.428 18.612 19.000 0.066 0.000 0.812 110 A HN 0.308 nan 8.150 nan 0.000 0.446 111 I N -0.365 120.296 120.570 0.151 0.000 2.179 111 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 111 I C 2.209 178.409 176.117 0.138 0.000 1.088 111 I CA 1.304 62.693 61.300 0.148 0.000 1.357 111 I CB -0.215 37.884 38.000 0.165 0.000 1.051 111 I HN 0.274 nan 8.210 nan 0.000 0.409 112 I N -0.121 120.564 120.570 0.191 0.000 2.454 112 I HA -0.330 3.839 4.170 -0.001 0.000 0.254 112 I C 2.529 178.777 176.117 0.219 0.000 1.156 112 I CA 1.388 62.840 61.300 0.254 0.000 1.433 112 I CB -0.413 37.767 38.000 0.299 0.000 1.082 112 I HN 0.322 nan 8.210 nan 0.000 0.432 113 H N 0.042 119.186 119.070 0.123 0.000 2.363 113 H HA -0.078 4.477 4.556 -0.002 0.000 0.301 113 H C 2.126 177.510 175.328 0.093 0.000 1.074 113 H CA 1.537 57.651 56.048 0.108 0.000 1.354 113 H CB 0.133 29.934 29.762 0.066 0.000 1.397 113 H HN 0.023 nan 8.280 nan 0.000 0.516 114 V N 0.205 120.188 119.914 0.115 0.000 2.307 114 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 114 V C 2.327 178.383 176.094 -0.062 0.000 1.045 114 V CA 1.293 63.619 62.300 0.043 0.000 1.024 114 V CB -0.525 31.347 31.823 0.082 0.000 0.651 114 V HN 0.322 nan 8.190 nan 0.000 0.449 115 L N -0.167 120.988 121.223 -0.114 0.000 2.012 115 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 115 L C 2.451 179.153 176.870 -0.281 0.000 1.073 115 L CA 2.321 56.988 54.840 -0.289 0.000 0.748 115 L CB -1.360 40.132 42.059 -0.945 0.000 0.891 115 L HN 0.528 nan 8.230 nan 0.000 0.431 116 H N -0.998 117.928 119.070 -0.240 0.000 2.352 116 H HA -0.131 4.425 4.556 -0.001 0.000 0.299 116 H C 2.251 177.544 175.328 -0.057 0.000 1.097 116 H CA 1.987 58.087 56.048 0.085 0.000 1.311 116 H CB 0.165 30.023 29.762 0.160 0.000 1.377 116 H HN 0.287 nan 8.280 nan 0.000 0.504 117 S N 0.258 115.874 115.700 -0.141 0.000 2.355 117 S HA -0.079 4.390 4.470 -0.001 0.000 0.222 117 S C 2.113 176.563 174.600 -0.249 0.000 1.031 117 S CA 1.128 59.202 58.200 -0.211 0.000 0.993 117 S CB -0.066 63.031 63.200 -0.172 0.000 0.859 117 S HN 0.437 nan 8.310 nan 0.000 0.453 118 R N 0.415 120.724 120.500 -0.319 0.000 2.093 118 R HA 0.052 4.391 4.340 -0.001 0.000 0.224 118 R C 0.213 176.117 176.300 -0.661 0.000 1.101 118 R CA 0.883 56.653 56.100 -0.549 0.000 0.979 118 R CB -0.108 29.708 30.300 -0.806 0.000 0.877 118 R HN 0.488 nan 8.270 nan 0.000 0.441 119 H N 0.208 119.228 119.070 -0.083 0.000 2.351 119 H HA 0.201 4.756 4.556 -0.002 0.000 0.232 119 H C -1.856 173.482 175.328 0.016 0.000 1.452 119 H CA -1.955 54.073 56.048 -0.033 0.000 1.236 119 H CB 0.990 30.731 29.762 -0.035 0.000 1.579 119 H HN 0.111 nan 8.280 nan 0.000 0.535 120 P HA -0.075 nan 4.420 nan 0.000 0.219 120 P C 1.718 179.064 177.300 0.077 0.000 1.150 120 P CA 0.956 64.052 63.100 -0.006 0.000 0.814 120 P CB 0.142 31.777 31.700 -0.109 0.000 0.787 121 G N -0.562 108.293 108.800 0.092 0.000 2.623 121 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.214 121 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.214 121 G C 1.391 176.380 174.900 0.147 0.000 1.138 121 G CA 0.199 45.358 45.100 0.098 0.000 0.794 121 G HN 0.232 nan 8.290 nan 0.000 0.535 122 N N -0.626 118.201 118.700 0.212 0.000 2.184 122 N HA 0.138 4.877 4.740 -0.001 0.000 0.206 122 N C -0.589 175.127 175.510 0.343 0.000 1.151 122 N CA -0.258 52.950 53.050 0.263 0.000 0.878 122 N CB 0.657 39.284 38.487 0.234 0.000 1.014 122 N HN 0.205 nan 8.380 nan 0.000 0.512 123 F N 1.359 121.378 119.950 0.114 0.000 2.739 123 F HA 0.469 4.995 4.527 -0.002 0.000 0.345 123 F C 1.123 176.992 175.800 0.114 0.000 1.373 123 F CA -1.082 56.991 58.000 0.121 0.000 1.160 123 F CB -0.048 39.042 39.000 0.151 0.000 1.137 123 F HN -0.189 nan 8.300 nan 0.000 0.524 124 G N 0.448 109.271 108.800 0.040 0.000 2.529 124 G HA2 0.291 4.250 3.960 -0.001 0.000 0.277 124 G HA3 0.291 4.250 3.960 -0.001 0.000 0.277 124 G C 1.133 175.956 174.900 -0.129 0.000 1.383 124 G CA 0.130 45.222 45.100 -0.012 0.000 1.050 124 G HN 0.463 nan 8.290 nan 0.000 0.526 125 A N -1.040 121.731 122.820 -0.083 0.000 1.929 125 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 125 A C 2.012 179.515 177.584 -0.136 0.000 1.176 125 A CA 2.073 54.044 52.037 -0.111 0.000 0.628 125 A CB -0.384 18.580 19.000 -0.059 0.000 0.816 125 A HN 0.499 nan 8.150 nan 0.000 0.444 126 D N 0.246 120.586 120.400 -0.100 0.000 2.117 126 D HA -0.033 4.606 4.640 -0.001 0.000 0.198 126 D C 2.204 178.429 176.300 -0.124 0.000 0.982 126 D CA 1.499 55.443 54.000 -0.093 0.000 0.828 126 D CB -0.416 40.349 40.800 -0.059 0.000 0.967 126 D HN 0.410 nan 8.370 nan 0.000 0.464 127 A N 0.730 123.465 122.820 -0.141 0.000 1.969 127 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 127 A C 2.127 179.506 177.584 -0.341 0.000 1.169 127 A CA 1.630 53.585 52.037 -0.136 0.000 0.635 127 A CB -0.597 18.387 19.000 -0.026 0.000 0.810 127 A HN 0.249 nan 8.150 nan 0.000 0.445 128 Q N -0.578 118.833 119.800 -0.648 0.000 2.123 128 Q HA -0.048 4.291 4.340 -0.001 0.000 0.199 128 Q C 1.995 177.837 176.000 -0.263 0.000 0.966 128 Q CA 1.399 56.741 55.803 -0.769 0.000 0.845 128 Q CB -0.489 27.798 28.738 -0.753 0.000 0.907 128 Q HN 0.538 nan 8.270 nan 0.000 0.439 129 G N 0.360 109.043 108.800 -0.194 0.000 2.418 129 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 129 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 129 G C 1.448 176.284 174.900 -0.106 0.000 1.158 129 G CA 0.791 45.822 45.100 -0.116 0.000 0.771 129 G HN 0.484 nan 8.290 nan 0.000 0.545 130 A N 0.252 123.002 122.820 -0.117 0.000 1.902 130 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 130 A C 2.307 179.829 177.584 -0.103 0.000 1.181 130 A CA 2.184 54.141 52.037 -0.133 0.000 0.623 130 A CB -0.351 18.578 19.000 -0.119 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 M N 0.635 120.232 119.600 -0.005 0.000 2.117 131 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 131 M C 1.680 178.018 176.300 0.063 0.000 1.065 131 M CA 2.244 57.602 55.300 0.097 0.000 1.114 131 M CB -0.787 32.019 32.600 0.343 0.000 1.361 131 M HN 0.516 nan 8.290 nan 0.000 0.408 132 N N -0.166 118.560 118.700 0.043 0.000 2.166 132 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 132 N C 1.694 177.204 175.510 -0.000 0.000 1.019 132 N CA 1.646 54.720 53.050 0.040 0.000 0.856 132 N CB -0.135 38.365 38.487 0.022 0.000 0.993 132 N HN 0.447 nan 8.380 nan 0.000 0.426 133 K N -0.491 119.876 120.400 -0.055 0.000 2.057 133 K HA 0.013 4.332 4.320 -0.001 0.000 0.206 133 K C 1.883 178.428 176.600 -0.091 0.000 1.050 133 K CA 1.161 57.395 56.287 -0.087 0.000 0.935 133 K CB -0.223 32.184 32.500 -0.155 0.000 0.715 133 K HN 0.294 nan 8.250 nan 0.000 0.439 134 A N 0.753 123.490 122.820 -0.138 0.000 1.930 134 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 134 A C 1.987 179.611 177.584 0.068 0.000 1.175 134 A CA 1.174 53.148 52.037 -0.104 0.000 0.627 134 A CB -0.453 18.465 19.000 -0.136 0.000 0.815 134 A HN 0.241 nan 8.150 nan 0.000 0.443 135 L N -0.947 120.318 121.223 0.070 0.000 2.179 135 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 135 L C 2.487 179.454 176.870 0.162 0.000 1.096 135 L CA 1.025 55.956 54.840 0.152 0.000 0.779 135 L CB -0.498 41.637 42.059 0.128 0.000 0.922 135 L HN 0.456 nan 8.230 nan 0.000 0.443 136 E N 0.161 120.407 120.200 0.077 0.000 2.106 136 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 136 E C 2.089 178.710 176.600 0.035 0.000 0.984 136 E CA 0.994 57.417 56.400 0.038 0.000 0.806 136 E CB -0.110 29.595 29.700 0.009 0.000 0.750 136 E HN 0.237 nan 8.360 nan 0.000 0.458 137 L N 0.948 122.213 121.223 0.070 0.000 1.989 137 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 137 L C 2.168 179.112 176.870 0.123 0.000 1.071 137 L CA 1.633 56.537 54.840 0.107 0.000 0.749 137 L CB -0.753 41.408 42.059 0.170 0.000 0.890 137 L HN 0.082 nan 8.230 nan 0.000 0.431 138 F N 0.743 120.693 119.950 -0.000 0.000 2.065 138 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 138 F C 2.549 178.268 175.800 -0.136 0.000 1.112 138 F CA 2.030 59.955 58.000 -0.124 0.000 1.212 138 F CB -0.480 38.448 39.000 -0.120 0.000 0.975 138 F HN 0.062 nan 8.300 nan 0.000 0.476 139 R N 0.388 120.658 120.500 -0.383 0.000 2.081 139 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 139 R C 2.383 178.463 176.300 -0.367 0.000 1.131 139 R CA 1.769 57.574 56.100 -0.492 0.000 0.960 139 R CB -0.589 29.580 30.300 -0.219 0.000 0.856 139 R HN 0.383 nan 8.270 nan 0.000 0.436 140 K N 0.914 121.192 120.400 -0.203 0.000 2.097 140 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 140 K C 1.089 177.602 176.600 -0.146 0.000 1.050 140 K CA 1.912 58.114 56.287 -0.143 0.000 0.938 140 K CB 0.086 32.546 32.500 -0.066 0.000 0.718 140 K HN -0.028 nan 8.250 nan 0.000 0.442 141 D N 0.723 121.038 120.400 -0.142 0.000 2.194 141 D HA -0.056 4.583 4.640 -0.001 0.000 0.204 141 D C 1.871 178.052 176.300 -0.199 0.000 0.964 141 D CA 0.609 54.552 54.000 -0.095 0.000 0.846 141 D CB 0.097 40.918 40.800 0.035 0.000 0.962 141 D HN 0.195 nan 8.370 nan 0.000 0.490 142 I N 0.893 121.222 120.570 -0.402 0.000 2.252 142 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 142 I C 2.223 178.064 176.117 -0.459 0.000 1.102 142 I CA 0.668 61.682 61.300 -0.477 0.000 1.385 142 I CB -0.508 37.007 38.000 -0.808 0.000 1.064 142 I HN -0.093 nan 8.210 nan 0.000 0.414 143 A N 0.748 123.300 122.820 -0.447 0.000 1.940 143 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 143 A C 2.494 180.016 177.584 -0.104 0.000 1.176 143 A CA 1.872 53.719 52.037 -0.316 0.000 0.631 143 A CB -0.615 18.247 19.000 -0.230 0.000 0.814 143 A HN 0.456 nan 8.150 nan 0.000 0.446 144 A N -0.641 122.125 122.820 -0.089 0.000 1.968 144 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 144 A C 1.995 179.592 177.584 0.023 0.000 1.169 144 A CA 1.859 53.882 52.037 -0.023 0.000 0.638 144 A CB -0.251 18.735 19.000 -0.023 0.000 0.812 144 A HN 0.339 nan 8.150 nan 0.000 0.446 145 K N -0.810 119.603 120.400 0.022 0.000 2.103 145 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 145 K C 1.640 178.357 176.600 0.195 0.000 1.052 145 K CA 0.960 57.298 56.287 0.084 0.000 0.945 145 K CB -0.745 31.799 32.500 0.073 0.000 0.722 145 K HN 0.522 nan 8.250 nan 0.000 0.443 146 Y N 1.570 121.881 120.300 0.019 0.000 2.128 146 Y HA -0.174 4.375 4.550 -0.003 0.000 0.284 146 Y C 2.223 178.162 175.900 0.065 0.000 1.154 146 Y CA 0.935 59.085 58.100 0.084 0.000 1.149 146 Y CB -0.496 38.038 38.460 0.124 0.000 0.976 146 Y HN 0.068 nan 8.280 nan 0.000 0.505 147 K N 0.379 120.891 120.400 0.188 0.000 2.032 147 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 147 K C 1.878 178.518 176.600 0.066 0.000 1.048 147 K CA 2.022 58.362 56.287 0.088 0.000 0.927 147 K CB -0.137 32.390 32.500 0.046 0.000 0.712 147 K HN 0.393 nan 8.250 nan 0.000 0.441 148 E N 0.318 120.557 120.200 0.065 0.000 2.153 148 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 148 E C 1.810 178.435 176.600 0.042 0.000 0.988 148 E CA 0.892 57.319 56.400 0.045 0.000 0.811 148 E CB 0.017 29.742 29.700 0.042 0.000 0.746 148 E HN 0.307 nan 8.360 nan 0.000 0.466 149 L N -0.732 120.526 121.223 0.058 0.000 2.492 149 L HA 0.123 4.462 4.340 -0.001 0.000 0.223 149 L C 1.324 178.206 176.870 0.020 0.000 1.132 149 L CA 0.440 55.298 54.840 0.030 0.000 0.850 149 L CB 0.100 42.169 42.059 0.016 0.000 0.966 149 L HN 0.306 nan 8.230 nan 0.000 0.454 150 G N -0.955 107.870 108.800 0.042 0.000 2.131 150 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.201 150 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.201 150 G C 0.255 175.200 174.900 0.075 0.000 1.000 150 G CA 0.227 45.349 45.100 0.036 0.000 0.680 150 G HN 0.327 nan 8.290 nan 0.000 0.514 151 Y N 0.031 120.273 120.300 -0.095 0.000 2.638 151 Y HA 0.420 4.971 4.550 0.002 0.000 0.275 151 Y C 1.284 177.138 175.900 -0.077 0.000 1.122 151 Y CA 1.047 59.057 58.100 -0.150 0.000 1.266 151 Y CB 0.327 38.580 38.460 -0.345 0.000 1.317 151 Y HN 0.267 nan 8.280 nan 0.000 0.501 152 Q N 2.198 121.980 119.800 -0.030 0.000 2.324 152 Q HA -0.080 4.259 4.340 -0.001 0.000 0.328 152 Q C -0.452 175.306 176.000 -0.403 0.000 1.193 152 Q CA 1.071 56.819 55.803 -0.092 0.000 1.059 152 Q CB -1.164 27.540 28.738 -0.056 0.000 1.179 152 Q HN 0.703 nan 8.270 nan 0.000 0.294 153 G N 0.000 108.440 108.800 -0.600 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.664 45.100 -0.726 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925