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 1vxf_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 YQG 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 0.000 176.064 176.094 -0.050 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 L N 3.441 124.593 121.223 -0.118 0.000 2.375 2 L HA 0.765 5.106 4.340 0.002 0.000 0.271 2 L C 1.190 177.972 176.870 -0.147 0.000 1.107 2 L CA 0.890 55.524 54.840 -0.343 0.000 0.806 2 L CB 1.652 43.071 42.059 -1.066 0.000 1.146 2 L HN 1.143 nan 8.230 nan 0.000 0.447 3 S N 0.461 116.087 115.700 -0.122 0.000 2.624 3 S HA 0.139 4.610 4.470 0.002 0.000 0.263 3 S C 0.982 175.635 174.600 0.088 0.000 1.287 3 S CA -0.309 57.894 58.200 0.005 0.000 0.990 3 S CB 0.768 63.962 63.200 -0.009 0.000 0.950 3 S HN 0.624 nan 8.310 nan 0.000 0.561 4 E N 1.388 121.684 120.200 0.161 0.000 2.085 4 E HA -0.016 4.335 4.350 0.002 0.000 0.194 4 E C 2.098 178.787 176.600 0.149 0.000 0.994 4 E CA 1.837 58.363 56.400 0.211 0.000 0.801 4 E CB -1.155 28.629 29.700 0.140 0.000 0.743 4 E HN 0.857 nan 8.360 nan 0.000 0.453 5 G N 0.119 108.961 108.800 0.070 0.000 2.442 5 G HA2 -0.303 3.658 3.960 0.002 0.000 0.219 5 G HA3 -0.303 3.658 3.960 0.002 0.000 0.219 5 G C 1.400 176.309 174.900 0.015 0.000 1.141 5 G CA 0.973 46.095 45.100 0.038 0.000 0.763 5 G HN 0.344 nan 8.290 nan 0.000 0.554 6 E N -0.649 119.523 120.200 -0.047 0.000 2.107 6 E HA -0.071 4.280 4.350 0.002 0.000 0.191 6 E C 2.155 178.683 176.600 -0.120 0.000 0.982 6 E CA 0.424 56.745 56.400 -0.132 0.000 0.809 6 E CB -0.169 29.378 29.700 -0.256 0.000 0.756 6 E HN 0.706 nan 8.360 nan 0.000 0.459 7 W N 1.487 122.804 121.300 0.029 0.000 2.363 7 W HA -0.165 4.499 4.660 0.008 0.000 0.296 7 W C 2.532 179.082 176.519 0.052 0.000 1.212 7 W CA 0.844 58.210 57.345 0.035 0.000 1.260 7 W CB 0.057 29.536 29.460 0.030 0.000 1.131 7 W HN 0.146 nan 8.180 nan 0.000 0.530 8 Q N 0.489 120.445 119.800 0.259 0.000 2.124 8 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 8 Q C 2.058 178.170 176.000 0.186 0.000 0.977 8 Q CA 1.545 57.465 55.803 0.194 0.000 0.850 8 Q CB -0.378 28.435 28.738 0.125 0.000 0.901 8 Q HN 0.343 nan 8.270 nan 0.000 0.429 9 L N -0.547 120.754 121.223 0.131 0.000 2.083 9 L HA -0.169 4.172 4.340 0.002 0.000 0.209 9 L C 2.280 179.273 176.870 0.205 0.000 1.083 9 L CA 0.593 55.514 54.840 0.136 0.000 0.752 9 L CB -0.294 41.797 42.059 0.053 0.000 0.899 9 L HN 0.138 nan 8.230 nan 0.000 0.433 10 V N -0.133 119.896 119.914 0.192 0.000 2.307 10 V HA -0.248 3.873 4.120 0.002 0.000 0.245 10 V C 2.211 178.471 176.094 0.276 0.000 1.045 10 V CA 1.555 63.993 62.300 0.231 0.000 1.024 10 V CB -0.220 31.724 31.823 0.202 0.000 0.651 10 V HN 0.353 nan 8.190 nan 0.000 0.449 11 L N -1.029 120.358 121.223 0.274 0.000 2.341 11 L HA -0.042 4.299 4.340 0.002 0.000 0.214 11 L C 2.435 179.431 176.870 0.210 0.000 1.115 11 L CA 0.916 55.904 54.840 0.247 0.000 0.820 11 L CB -0.540 41.641 42.059 0.203 0.000 0.944 11 L HN 0.448 nan 8.230 nan 0.000 0.452 12 H N -0.512 118.640 119.070 0.137 0.000 2.326 12 H HA -0.152 4.404 4.556 0.001 0.000 0.301 12 H C 2.133 177.494 175.328 0.055 0.000 1.081 12 H CA 1.919 58.019 56.048 0.087 0.000 1.334 12 H CB 0.079 29.887 29.762 0.077 0.000 1.385 12 H HN 0.016 nan 8.280 nan 0.000 0.504 13 V N 0.405 120.355 119.914 0.061 0.000 2.548 13 V HA -0.171 3.950 4.120 0.002 0.000 0.249 13 V C 2.095 178.081 176.094 -0.179 0.000 1.055 13 V CA 1.677 63.926 62.300 -0.086 0.000 1.065 13 V CB -0.553 31.320 31.823 0.082 0.000 0.681 13 V HN 0.690 nan 8.190 nan 0.000 0.462 14 W N 0.431 121.629 121.300 -0.171 0.000 2.363 14 W HA -0.193 4.467 4.660 0.000 0.000 0.296 14 W C 2.305 178.689 176.519 -0.224 0.000 1.212 14 W CA 1.664 58.892 57.345 -0.195 0.000 1.260 14 W CB -0.257 29.143 29.460 -0.099 0.000 1.131 14 W HN 0.409 nan 8.180 nan 0.000 0.530 15 A N 1.008 123.769 122.820 -0.099 0.000 1.940 15 A HA -0.240 4.081 4.320 0.002 0.000 0.219 15 A C 1.977 179.389 177.584 -0.287 0.000 1.176 15 A CA 1.812 53.749 52.037 -0.166 0.000 0.631 15 A CB -0.640 18.285 19.000 -0.126 0.000 0.814 15 A HN 0.098 nan 8.150 nan 0.000 0.446 16 K N -0.126 120.049 120.400 -0.375 0.000 2.009 16 K HA -0.108 4.213 4.320 0.002 0.000 0.210 16 K C 1.953 178.291 176.600 -0.437 0.000 1.049 16 K CA 1.442 57.502 56.287 -0.379 0.000 0.929 16 K CB -1.461 30.690 32.500 -0.581 0.000 0.714 16 K HN 0.324 nan 8.250 nan 0.000 0.440 17 V N 2.190 121.628 119.914 -0.793 0.000 2.380 17 V HA -0.232 3.889 4.120 0.002 0.000 0.251 17 V C 2.029 177.614 176.094 -0.848 0.000 1.063 17 V CA 1.815 63.376 62.300 -1.233 0.000 1.055 17 V CB -0.535 30.236 31.823 -1.752 0.000 0.657 17 V HN 0.408 nan 8.190 nan 0.000 0.455 18 E N -0.219 119.583 120.200 -0.663 0.000 2.478 18 E HA -0.029 4.322 4.350 0.002 0.000 0.198 18 E C 2.129 178.607 176.600 -0.204 0.000 1.046 18 E CA 0.717 56.884 56.400 -0.388 0.000 0.870 18 E CB -0.139 29.402 29.700 -0.265 0.000 0.818 18 E HN 0.647 nan 8.360 nan 0.000 0.527 19 A N 1.266 123.983 122.820 -0.171 0.000 2.066 19 A HA -0.102 4.219 4.320 0.002 0.000 0.218 19 A C 1.026 178.594 177.584 -0.028 0.000 1.157 19 A CA 0.890 52.885 52.037 -0.070 0.000 0.670 19 A CB 0.371 19.353 19.000 -0.031 0.000 0.804 19 A HN 0.072 nan 8.150 nan 0.000 0.453 20 D N -1.214 119.185 120.400 -0.002 0.000 2.823 20 D HA 0.283 4.924 4.640 0.002 0.000 0.255 20 D C 0.674 177.043 176.300 0.115 0.000 1.257 20 D CA -0.211 53.828 54.000 0.065 0.000 0.803 20 D CB 0.328 41.186 40.800 0.096 0.000 1.384 20 D HN -0.108 nan 8.370 nan 0.000 0.541 21 V N 1.289 121.188 119.914 -0.025 0.000 2.343 21 V HA -0.159 3.962 4.120 0.002 0.000 0.247 21 V C 2.555 178.649 176.094 -0.001 0.000 1.051 21 V CA 2.210 64.468 62.300 -0.070 0.000 1.036 21 V CB -0.605 31.172 31.823 -0.077 0.000 0.654 21 V HN 0.531 nan 8.190 nan 0.000 0.451 22 A N 0.484 123.306 122.820 0.003 0.000 1.929 22 A HA -0.000 4.321 4.320 0.002 0.000 0.216 22 A C 2.404 179.979 177.584 -0.014 0.000 1.176 22 A CA 1.681 53.716 52.037 -0.004 0.000 0.628 22 A CB -1.086 17.911 19.000 -0.006 0.000 0.816 22 A HN 0.514 nan 8.150 nan 0.000 0.444 23 G N -1.132 107.656 108.800 -0.019 0.000 2.418 23 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 23 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 23 G C 1.374 176.207 174.900 -0.112 0.000 1.158 23 G CA 1.262 46.310 45.100 -0.086 0.000 0.771 23 G HN 0.687 nan 8.290 nan 0.000 0.545 24 H N 0.048 119.048 119.070 -0.117 0.000 2.353 24 H HA 0.034 4.591 4.556 0.001 0.000 0.300 24 H C 2.845 178.106 175.328 -0.113 0.000 1.090 24 H CA 1.418 57.389 56.048 -0.128 0.000 1.327 24 H CB -0.219 29.435 29.762 -0.181 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.026 108.792 108.800 0.031 0.000 2.422 25 G HA2 -0.332 3.629 3.960 0.002 0.000 0.218 25 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 25 G C 1.619 176.476 174.900 -0.071 0.000 1.146 25 G CA 0.958 46.045 45.100 -0.021 0.000 0.769 25 G HN 0.479 nan 8.290 nan 0.000 0.547 26 Q N 0.272 120.026 119.800 -0.076 0.000 2.083 26 Q HA -0.077 4.264 4.340 0.002 0.000 0.198 26 Q C 1.901 177.823 176.000 -0.130 0.000 0.969 26 Q CA 1.727 57.461 55.803 -0.114 0.000 0.838 26 Q CB -0.213 28.469 28.738 -0.094 0.000 0.900 26 Q HN 0.276 nan 8.270 nan 0.000 0.436 27 D N 0.564 120.900 120.400 -0.108 0.000 2.123 27 D HA -0.147 4.494 4.640 0.002 0.000 0.196 27 D C 1.856 178.101 176.300 -0.092 0.000 0.992 27 D CA 1.312 55.253 54.000 -0.099 0.000 0.833 27 D CB -0.091 40.646 40.800 -0.105 0.000 0.954 27 D HN 0.389 nan 8.370 nan 0.000 0.455 28 I N 0.237 120.758 120.570 -0.082 0.000 2.163 28 I HA -0.204 3.967 4.170 0.002 0.000 0.240 28 I C 2.392 178.393 176.117 -0.192 0.000 1.081 28 I CA 0.610 61.866 61.300 -0.074 0.000 1.353 28 I CB -0.096 37.890 38.000 -0.024 0.000 1.054 28 I HN -0.027 nan 8.210 nan 0.000 0.407 29 L N 0.301 121.346 121.223 -0.296 0.000 2.046 29 L HA -0.233 4.108 4.340 0.002 0.000 0.208 29 L C 2.522 178.917 176.870 -0.791 0.000 1.077 29 L CA 1.518 55.969 54.840 -0.647 0.000 0.747 29 L CB -0.477 41.211 42.059 -0.618 0.000 0.896 29 L HN 0.252 nan 8.230 nan 0.000 0.432 30 I N -0.361 119.976 120.570 -0.390 0.000 2.226 30 I HA -0.289 3.882 4.170 0.002 0.000 0.245 30 I C 2.809 178.824 176.117 -0.169 0.000 1.100 30 I CA 0.965 62.137 61.300 -0.214 0.000 1.374 30 I CB -0.240 37.688 38.000 -0.121 0.000 1.057 30 I HN 0.235 nan 8.210 nan 0.000 0.413 31 R N 1.522 121.927 120.500 -0.157 0.000 2.091 31 R HA -0.210 4.131 4.340 0.002 0.000 0.238 31 R C 2.113 178.354 176.300 -0.097 0.000 1.136 31 R CA 1.728 57.760 56.100 -0.113 0.000 0.959 31 R CB -0.986 29.277 30.300 -0.061 0.000 0.856 31 R HN 0.280 nan 8.270 nan 0.000 0.437 32 L N -0.318 120.815 121.223 -0.150 0.000 2.017 32 L HA -0.043 4.298 4.340 0.002 0.000 0.208 32 L C 1.816 178.711 176.870 0.040 0.000 1.073 32 L CA 1.798 56.602 54.840 -0.060 0.000 0.745 32 L CB -0.664 41.282 42.059 -0.188 0.000 0.894 32 L HN 0.152 nan 8.230 nan 0.000 0.432 33 F N -0.120 119.818 119.950 -0.020 0.000 2.206 33 F HA -0.066 4.462 4.527 0.002 0.000 0.298 33 F C 2.318 178.071 175.800 -0.077 0.000 1.090 33 F CA 0.765 58.740 58.000 -0.041 0.000 1.323 33 F CB -0.969 37.982 39.000 -0.082 0.000 1.028 33 F HN 0.079 nan 8.300 nan 0.000 0.492 34 K N -0.136 120.306 120.400 0.070 0.000 2.103 34 K HA 0.027 4.348 4.320 0.002 0.000 0.204 34 K C 2.165 178.687 176.600 -0.130 0.000 1.052 34 K CA 0.951 57.219 56.287 -0.032 0.000 0.945 34 K CB -0.847 31.616 32.500 -0.061 0.000 0.722 34 K HN 0.118 nan 8.250 nan 0.000 0.443 35 S N 0.029 115.611 115.700 -0.198 0.000 2.425 35 S HA -0.014 4.457 4.470 0.002 0.000 0.225 35 S C 0.356 174.433 174.600 -0.871 0.000 1.024 35 S CA 0.496 58.418 58.200 -0.464 0.000 0.951 35 S CB 0.010 62.956 63.200 -0.423 0.000 0.796 35 S HN 0.310 nan 8.310 nan 0.000 0.498 36 H N -0.127 118.832 119.070 -0.185 0.000 2.607 36 H HA 0.251 4.807 4.556 0.000 0.000 0.248 36 H C -2.414 172.859 175.328 -0.092 0.000 1.355 36 H CA -1.611 54.277 56.048 -0.268 0.000 1.524 36 H CB 1.091 30.523 29.762 -0.549 0.000 1.563 36 H HN 0.105 nan 8.280 nan 0.000 0.509 37 P HA -0.201 nan 4.420 nan 0.000 0.218 37 P C 1.796 179.127 177.300 0.051 0.000 1.148 37 P CA 1.150 64.263 63.100 0.022 0.000 0.822 37 P CB 0.418 32.111 31.700 -0.013 0.000 0.784 38 E N 0.136 120.368 120.200 0.052 0.000 2.209 38 E HA -0.204 4.147 4.350 0.002 0.000 0.196 38 E C 1.431 178.090 176.600 0.098 0.000 0.993 38 E CA 2.148 58.603 56.400 0.093 0.000 0.819 38 E CB -1.618 28.169 29.700 0.144 0.000 0.745 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.376 114.204 114.554 0.044 0.000 2.867 39 T HA -0.122 4.229 4.350 0.002 0.000 0.268 39 T C 1.994 176.936 174.700 0.403 0.000 1.057 39 T CA 1.017 63.221 62.100 0.173 0.000 1.136 39 T CB -0.410 68.617 68.868 0.264 0.000 0.874 39 T HN 0.141 nan 8.240 nan 0.000 0.466 40 L N 1.523 122.862 121.223 0.194 0.000 2.131 40 L HA 0.089 4.430 4.340 0.002 0.000 0.210 40 L C 2.394 179.301 176.870 0.062 0.000 1.092 40 L CA 1.764 56.495 54.840 -0.182 0.000 0.759 40 L CB -1.068 40.728 42.059 -0.438 0.000 0.903 40 L HN 0.154 nan 8.230 nan 0.000 0.435 41 E N -0.384 119.877 120.200 0.102 0.000 2.333 41 E HA -0.164 4.187 4.350 0.002 0.000 0.198 41 E C 1.918 178.594 176.600 0.125 0.000 1.007 41 E CA 0.678 57.139 56.400 0.102 0.000 0.845 41 E CB -0.086 29.676 29.700 0.103 0.000 0.766 41 E HN 0.292 nan 8.360 nan 0.000 0.507 42 K N -0.556 119.947 120.400 0.172 0.000 2.288 42 K HA -0.027 4.294 4.320 0.002 0.000 0.201 42 K C -0.114 176.408 176.600 -0.130 0.000 1.048 42 K CA 0.315 56.617 56.287 0.024 0.000 0.956 42 K CB -0.097 32.398 32.500 -0.008 0.000 0.746 42 K HN 0.125 nan 8.250 nan 0.000 0.461 43 F N 1.729 121.693 119.950 0.024 0.000 2.335 43 F HA 0.111 4.638 4.527 0.001 0.000 0.365 43 F C 1.194 176.923 175.800 -0.119 0.000 1.122 43 F CA -0.578 57.384 58.000 -0.063 0.000 1.151 43 F CB 0.890 39.908 39.000 0.030 0.000 1.282 43 F HN -0.143 nan 8.300 nan 0.000 0.513 44 D N 1.624 122.022 120.400 -0.004 0.000 2.221 44 D HA -0.181 4.460 4.640 0.002 0.000 0.204 44 D C 2.229 178.497 176.300 -0.053 0.000 0.982 44 D CA 1.182 55.170 54.000 -0.019 0.000 0.857 44 D CB 0.072 40.849 40.800 -0.039 0.000 0.934 44 D HN 0.551 nan 8.370 nan 0.000 0.475 45 R N -0.857 119.522 120.500 -0.203 0.000 2.299 45 R HA 0.031 4.372 4.340 0.002 0.000 0.197 45 R C 0.893 176.985 176.300 -0.345 0.000 0.971 45 R CA 0.806 56.692 56.100 -0.356 0.000 1.030 45 R CB -0.173 29.784 30.300 -0.571 0.000 0.932 45 R HN 0.045 nan 8.270 nan 0.000 0.477 46 F N 0.352 120.364 119.950 0.104 0.000 2.767 46 F HA 0.415 4.943 4.527 0.002 0.000 0.323 46 F C 1.341 177.006 175.800 -0.225 0.000 1.091 46 F CA -1.010 56.931 58.000 -0.098 0.000 1.192 46 F CB 0.326 39.154 39.000 -0.286 0.000 1.056 46 F HN -0.154 nan 8.300 nan 0.000 0.571 47 K N 0.614 121.055 120.400 0.069 0.000 2.281 47 K HA -0.186 4.135 4.320 0.002 0.000 0.203 47 K C 1.843 178.433 176.600 -0.015 0.000 1.046 47 K CA 1.524 57.815 56.287 0.006 0.000 0.938 47 K CB -0.423 32.108 32.500 0.053 0.000 0.737 47 K HN 0.486 nan 8.250 nan 0.000 0.458 48 H N -0.099 118.978 119.070 0.010 0.000 2.547 48 H HA 0.066 4.624 4.556 0.002 0.000 0.272 48 H C 0.492 175.825 175.328 0.008 0.000 0.989 48 H CA 0.024 56.077 56.048 0.009 0.000 1.214 48 H CB -0.558 29.214 29.762 0.016 0.000 1.389 48 H HN 0.015 nan 8.280 nan 0.000 0.577 49 L N 1.864 122.780 121.223 -0.513 0.000 2.319 49 L HA 0.141 4.482 4.340 0.002 0.000 0.280 49 L C 1.085 177.854 176.870 -0.168 0.000 1.099 49 L CA -0.211 54.420 54.840 -0.349 0.000 0.828 49 L CB 1.084 42.927 42.059 -0.360 0.000 1.150 49 L HN 0.005 nan 8.230 nan 0.000 0.442 50 K N 0.845 121.188 120.400 -0.095 0.000 2.436 50 K HA 0.165 4.486 4.320 0.002 0.000 0.198 50 K C 0.636 177.209 176.600 -0.045 0.000 1.174 50 K CA 0.425 56.678 56.287 -0.056 0.000 0.951 50 K CB 1.016 33.500 32.500 -0.027 0.000 1.040 50 K HN 0.779 nan 8.250 nan 0.000 0.536 51 T N -2.177 112.351 114.554 -0.043 0.000 2.926 51 T HA 0.277 4.628 4.350 0.002 0.000 0.289 51 T C 1.045 175.723 174.700 -0.036 0.000 1.054 51 T CA -0.721 61.358 62.100 -0.034 0.000 1.015 51 T CB 2.597 71.450 68.868 -0.025 0.000 1.167 51 T HN 0.046 nan 8.240 nan 0.000 0.526 52 E N 0.315 120.496 120.200 -0.032 0.000 2.106 52 E HA -0.077 4.274 4.350 0.002 0.000 0.192 52 E C 2.226 178.805 176.600 -0.036 0.000 0.984 52 E CA 1.189 57.569 56.400 -0.034 0.000 0.806 52 E CB -0.544 29.134 29.700 -0.037 0.000 0.750 52 E HN 0.761 nan 8.360 nan 0.000 0.458 53 A N 1.086 123.888 122.820 -0.031 0.000 1.902 53 A HA -0.234 4.087 4.320 0.002 0.000 0.217 53 A C 1.937 179.507 177.584 -0.024 0.000 1.181 53 A CA 1.707 53.728 52.037 -0.026 0.000 0.623 53 A CB -0.535 18.453 19.000 -0.020 0.000 0.818 53 A HN 0.346 nan 8.150 nan 0.000 0.443 54 E N -0.667 119.518 120.200 -0.025 0.000 2.077 54 E HA -0.197 4.154 4.350 0.002 0.000 0.193 54 E C 2.099 178.676 176.600 -0.039 0.000 0.989 54 E CA 1.525 57.911 56.400 -0.023 0.000 0.800 54 E CB -0.280 29.402 29.700 -0.031 0.000 0.746 54 E HN 0.673 nan 8.360 nan 0.000 0.452 55 M N 0.454 120.021 119.600 -0.056 0.000 2.117 55 M HA -0.183 4.298 4.480 0.002 0.000 0.262 55 M C 2.181 178.442 176.300 -0.066 0.000 1.065 55 M CA 1.460 56.717 55.300 -0.071 0.000 1.114 55 M CB -0.172 32.400 32.600 -0.048 0.000 1.361 55 M HN -0.082 nan 8.290 nan 0.000 0.408 56 K N 0.131 120.500 120.400 -0.052 0.000 2.209 56 K HA -0.088 4.233 4.320 0.002 0.000 0.204 56 K C 1.839 178.418 176.600 -0.035 0.000 1.048 56 K CA 1.315 57.572 56.287 -0.050 0.000 0.940 56 K CB -0.117 32.356 32.500 -0.045 0.000 0.729 56 K HN 0.317 nan 8.250 nan 0.000 0.451 57 A N 0.425 123.232 122.820 -0.021 0.000 2.132 57 A HA 0.022 4.343 4.320 0.002 0.000 0.213 57 A C 1.009 178.601 177.584 0.013 0.000 1.154 57 A CA 0.057 52.092 52.037 -0.003 0.000 0.753 57 A CB 0.164 19.167 19.000 0.005 0.000 0.826 57 A HN 0.145 nan 8.150 nan 0.000 0.469 58 S N 0.205 115.912 115.700 0.011 0.000 2.465 58 S HA 0.146 4.617 4.470 0.002 0.000 0.280 58 S C 0.976 175.603 174.600 0.045 0.000 1.232 58 S CA 0.020 58.249 58.200 0.048 0.000 1.066 58 S CB 0.682 63.909 63.200 0.045 0.000 0.929 58 S HN 0.456 nan 8.310 nan 0.000 0.494 59 E N 3.991 124.232 120.200 0.070 0.000 2.152 59 E HA -0.078 4.273 4.350 0.002 0.000 0.192 59 E C 1.317 177.979 176.600 0.102 0.000 0.983 59 E CA 1.513 57.952 56.400 0.064 0.000 0.818 59 E CB -0.171 29.565 29.700 0.060 0.000 0.758 59 E HN 0.826 nan 8.360 nan 0.000 0.467 60 D N -0.795 119.702 120.400 0.162 0.000 2.117 60 D HA -0.157 4.484 4.640 0.002 0.000 0.197 60 D C 1.822 178.307 176.300 0.308 0.000 0.987 60 D CA 0.918 55.071 54.000 0.256 0.000 0.829 60 D CB -0.166 40.831 40.800 0.328 0.000 0.961 60 D HN 0.242 nan 8.370 nan 0.000 0.460 61 L N 1.177 122.485 121.223 0.142 0.000 2.012 61 L HA -0.144 4.197 4.340 0.002 0.000 0.210 61 L C 2.120 178.943 176.870 -0.079 0.000 1.073 61 L CA 1.958 56.630 54.840 -0.280 0.000 0.748 61 L CB -0.837 40.929 42.059 -0.488 0.000 0.891 61 L HN -0.025 nan 8.230 nan 0.000 0.431 62 K N -0.380 120.004 120.400 -0.025 0.000 2.063 62 K HA -0.283 4.038 4.320 0.002 0.000 0.208 62 K C 2.313 178.940 176.600 0.044 0.000 1.048 62 K CA 1.986 58.268 56.287 -0.009 0.000 0.928 62 K CB -0.187 32.311 32.500 -0.003 0.000 0.713 62 K HN 0.354 nan 8.250 nan 0.000 0.442 63 K N -0.537 119.923 120.400 0.101 0.000 2.097 63 K HA -0.227 4.094 4.320 0.002 0.000 0.206 63 K C 2.074 178.778 176.600 0.173 0.000 1.049 63 K CA 1.767 58.130 56.287 0.127 0.000 0.933 63 K CB -0.216 32.372 32.500 0.147 0.000 0.717 63 K HN 0.253 nan 8.250 nan 0.000 0.442 64 H N -0.409 118.754 119.070 0.155 0.000 2.428 64 H HA 0.070 4.627 4.556 0.001 0.000 0.296 64 H C 1.798 177.198 175.328 0.119 0.000 1.062 64 H CA 1.763 57.931 56.048 0.201 0.000 1.350 64 H CB -0.383 29.617 29.762 0.396 0.000 1.403 64 H HN 0.377 nan 8.280 nan 0.000 0.533 65 G N -0.213 108.599 108.800 0.020 0.000 2.440 65 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 65 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 65 G C 1.815 176.689 174.900 -0.043 0.000 1.154 65 G CA 1.275 46.348 45.100 -0.046 0.000 0.767 65 G HN 0.369 nan 8.290 nan 0.000 0.552 66 V N 0.869 120.774 119.914 -0.015 0.000 2.295 66 V HA -0.197 3.924 4.120 0.002 0.000 0.246 66 V C 3.140 179.227 176.094 -0.012 0.000 1.049 66 V CA 2.360 64.658 62.300 -0.003 0.000 1.024 66 V CB -1.042 30.791 31.823 0.017 0.000 0.648 66 V HN 0.392 nan 8.190 nan 0.000 0.447 67 T N 0.138 114.664 114.554 -0.046 0.000 2.665 67 T HA -0.204 4.147 4.350 0.002 0.000 0.268 67 T C 1.928 176.582 174.700 -0.076 0.000 1.035 67 T CA 1.900 63.961 62.100 -0.064 0.000 1.151 67 T CB -0.300 68.497 68.868 -0.118 0.000 0.862 67 T HN 0.288 nan 8.240 nan 0.000 0.438 68 V N 1.254 121.078 119.914 -0.151 0.000 2.307 68 V HA -0.065 4.056 4.120 0.002 0.000 0.245 68 V C 2.445 178.550 176.094 0.018 0.000 1.045 68 V CA 1.426 63.691 62.300 -0.058 0.000 1.024 68 V CB -0.564 31.233 31.823 -0.043 0.000 0.651 68 V HN 0.448 nan 8.190 nan 0.000 0.449 69 L N -0.567 120.685 121.223 0.049 0.000 2.313 69 L HA -0.090 4.251 4.340 0.002 0.000 0.214 69 L C 2.513 179.512 176.870 0.216 0.000 1.119 69 L CA 1.290 56.232 54.840 0.170 0.000 0.809 69 L CB -0.799 41.334 42.059 0.124 0.000 0.933 69 L HN 0.360 nan 8.230 nan 0.000 0.449 70 T N 0.044 114.664 114.554 0.111 0.000 2.857 70 T HA -0.083 4.268 4.350 0.002 0.000 0.266 70 T C 2.029 176.770 174.700 0.068 0.000 1.048 70 T CA 1.245 63.407 62.100 0.104 0.000 1.139 70 T CB -0.004 68.902 68.868 0.063 0.000 0.874 70 T HN 0.424 nan 8.240 nan 0.000 0.455 71 A N 1.123 123.968 122.820 0.042 0.000 1.897 71 A HA 0.061 4.382 4.320 0.002 0.000 0.215 71 A C 2.191 179.745 177.584 -0.049 0.000 1.181 71 A CA 1.012 53.059 52.037 0.017 0.000 0.620 71 A CB -0.701 18.324 19.000 0.042 0.000 0.821 71 A HN 0.395 nan 8.150 nan 0.000 0.443 72 L N 0.159 121.327 121.223 -0.092 0.000 2.056 72 L HA 0.021 4.362 4.340 0.002 0.000 0.207 72 L C 2.390 179.003 176.870 -0.429 0.000 1.078 72 L CA 2.194 56.858 54.840 -0.293 0.000 0.749 72 L CB -1.048 40.819 42.059 -0.321 0.000 0.901 72 L HN 0.301 nan 8.230 nan 0.000 0.433 73 G N -1.044 107.587 108.800 -0.281 0.000 2.418 73 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 73 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 73 G C 1.594 176.340 174.900 -0.257 0.000 1.158 73 G CA 0.766 45.619 45.100 -0.411 0.000 0.771 73 G HN 0.615 nan 8.290 nan 0.000 0.545 74 A N 0.363 123.119 122.820 -0.107 0.000 1.972 74 A HA 0.108 4.429 4.320 0.002 0.000 0.219 74 A C 2.368 179.899 177.584 -0.088 0.000 1.169 74 A CA 1.129 53.127 52.037 -0.065 0.000 0.635 74 A CB -0.257 18.733 19.000 -0.016 0.000 0.810 74 A HN 0.400 nan 8.150 nan 0.000 0.446 75 I N -0.460 120.037 120.570 -0.121 0.000 2.193 75 I HA -0.207 3.964 4.170 0.002 0.000 0.240 75 I C 2.307 178.363 176.117 -0.102 0.000 1.084 75 I CA 0.959 62.217 61.300 -0.070 0.000 1.365 75 I CB -0.333 37.614 38.000 -0.089 0.000 1.064 75 I HN 0.258 nan 8.210 nan 0.000 0.410 76 L N 0.548 121.625 121.223 -0.245 0.000 2.081 76 L HA -0.253 4.088 4.340 0.002 0.000 0.212 76 L C 2.220 178.945 176.870 -0.242 0.000 1.080 76 L CA 1.585 56.292 54.840 -0.221 0.000 0.754 76 L CB -0.650 41.133 42.059 -0.460 0.000 0.893 76 L HN 0.236 nan 8.230 nan 0.000 0.433 77 K N -0.447 119.816 120.400 -0.227 0.000 2.504 77 K HA -0.065 4.256 4.320 0.002 0.000 0.195 77 K C 1.602 178.076 176.600 -0.210 0.000 1.036 77 K CA 0.343 56.522 56.287 -0.181 0.000 0.984 77 K CB 0.161 32.597 32.500 -0.106 0.000 0.788 77 K HN 0.077 nan 8.250 nan 0.000 0.488 78 K N 0.835 121.108 120.400 -0.211 0.000 2.393 78 K HA 0.051 4.372 4.320 0.002 0.000 0.193 78 K C -0.243 176.164 176.600 -0.322 0.000 1.026 78 K CA 0.234 56.414 56.287 -0.178 0.000 1.064 78 K CB 0.308 32.780 32.500 -0.045 0.000 0.833 78 K HN 0.030 nan 8.250 nan 0.000 0.521 79 K N 0.322 120.291 120.400 -0.718 0.000 3.451 79 K HA -0.264 4.057 4.320 0.002 0.000 0.273 79 K C 0.703 176.745 176.600 -0.929 0.000 0.944 79 K CA 0.320 55.601 56.287 -1.677 0.000 0.734 79 K CB -1.881 29.755 32.500 -1.440 0.000 1.437 79 K HN 0.489 nan 8.250 nan 0.000 0.454 80 G N -0.307 108.201 108.800 -0.487 0.000 2.284 80 G HA2 -0.348 3.613 3.960 0.002 0.000 0.247 80 G HA3 -0.348 3.613 3.960 0.002 0.000 0.247 80 G C 0.027 174.446 174.900 -0.802 0.000 1.012 80 G CA 0.457 45.299 45.100 -0.430 0.000 0.618 80 G HN 0.621 nan 8.290 nan 0.000 0.521 81 H N 1.338 120.159 119.070 -0.416 0.000 2.794 81 H HA 0.406 4.964 4.556 0.003 0.000 0.256 81 H C 1.386 176.590 175.328 -0.207 0.000 1.637 81 H CA 0.528 56.401 56.048 -0.291 0.000 1.222 81 H CB -0.579 29.070 29.762 -0.188 0.000 1.545 81 H HN 0.793 nan 8.280 nan 0.000 0.518 82 H N -0.343 118.741 119.070 0.024 0.000 2.487 82 H HA 0.087 4.644 4.556 0.001 0.000 0.290 82 H C 0.643 175.986 175.328 0.026 0.000 1.081 82 H CA -0.187 55.873 56.048 0.019 0.000 1.116 82 H CB 0.572 30.344 29.762 0.017 0.000 1.560 82 H HN 0.459 nan 8.280 nan 0.000 0.548 83 E N 1.675 121.995 120.200 0.199 0.000 2.058 83 E HA -0.190 4.161 4.350 0.002 0.000 0.194 83 E C 2.076 178.744 176.600 0.113 0.000 0.997 83 E CA 1.207 57.705 56.400 0.163 0.000 0.801 83 E CB -0.416 29.334 29.700 0.084 0.000 0.746 83 E HN 0.511 nan 8.360 nan 0.000 0.450 84 A N 1.300 124.172 122.820 0.087 0.000 1.969 84 A HA -0.175 4.146 4.320 0.002 0.000 0.218 84 A C 1.936 179.558 177.584 0.063 0.000 1.169 84 A CA 1.677 53.751 52.037 0.062 0.000 0.635 84 A CB -0.308 18.719 19.000 0.045 0.000 0.810 84 A HN 0.181 nan 8.150 nan 0.000 0.445 85 E N -0.735 119.512 120.200 0.079 0.000 2.170 85 E HA 0.063 4.414 4.350 0.002 0.000 0.191 85 E C 1.837 178.472 176.600 0.058 0.000 0.981 85 E CA 0.575 57.014 56.400 0.065 0.000 0.830 85 E CB -0.190 29.549 29.700 0.065 0.000 0.775 85 E HN 0.578 nan 8.360 nan 0.000 0.470 86 L N 0.434 121.690 121.223 0.055 0.000 2.209 86 L HA 0.018 4.359 4.340 0.002 0.000 0.207 86 L C 2.167 179.044 176.870 0.012 0.000 1.094 86 L CA 0.962 55.802 54.840 -0.000 0.000 0.790 86 L CB 0.027 42.032 42.059 -0.089 0.000 0.932 86 L HN -0.022 nan 8.230 nan 0.000 0.447 87 K N 0.360 120.783 120.400 0.038 0.000 2.032 87 K HA -0.148 4.173 4.320 0.002 0.000 0.209 87 K C -0.558 176.064 176.600 0.038 0.000 1.048 87 K CA 1.772 58.081 56.287 0.035 0.000 0.927 87 K CB -1.075 31.448 32.500 0.039 0.000 0.712 87 K HN 0.286 nan 8.250 nan 0.000 0.441 88 P HA -0.119 nan 4.420 nan 0.000 0.218 88 P C 1.606 178.961 177.300 0.090 0.000 1.149 88 P CA 0.863 63.997 63.100 0.056 0.000 0.817 88 P CB -0.025 31.712 31.700 0.061 0.000 0.785 89 L N -0.689 120.593 121.223 0.099 0.000 2.017 89 L HA -0.150 4.191 4.340 0.002 0.000 0.208 89 L C 2.234 179.201 176.870 0.161 0.000 1.073 89 L CA 1.880 56.806 54.840 0.143 0.000 0.745 89 L CB -0.831 41.267 42.059 0.065 0.000 0.894 89 L HN -0.067 nan 8.230 nan 0.000 0.432 90 A N -0.711 122.158 122.820 0.081 0.000 1.902 90 A HA -0.260 4.061 4.320 0.002 0.000 0.217 90 A C 2.097 179.725 177.584 0.072 0.000 1.181 90 A CA 1.730 53.855 52.037 0.147 0.000 0.623 90 A CB -0.542 18.527 19.000 0.116 0.000 0.818 90 A HN 0.645 nan 8.150 nan 0.000 0.443 91 Q N 0.080 119.887 119.800 0.012 0.000 2.050 91 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 91 Q C 2.550 178.466 176.000 -0.140 0.000 0.980 91 Q CA 2.111 57.864 55.803 -0.083 0.000 0.840 91 Q CB -0.339 28.372 28.738 -0.044 0.000 0.898 91 Q HN 0.864 nan 8.270 nan 0.000 0.424 92 S N -0.041 115.636 115.700 -0.039 0.000 2.368 92 S HA -0.177 4.294 4.470 0.002 0.000 0.224 92 S C 1.628 176.073 174.600 -0.258 0.000 1.029 92 S CA 1.263 59.361 58.200 -0.169 0.000 0.988 92 S CB -0.479 62.703 63.200 -0.030 0.000 0.838 92 S HN 0.395 nan 8.310 nan 0.000 0.462 93 H N 1.853 120.903 119.070 -0.032 0.000 2.423 93 H HA 0.374 4.932 4.556 0.002 0.000 0.297 93 H C 2.432 177.645 175.328 -0.192 0.000 1.075 93 H CA 1.156 57.245 56.048 0.068 0.000 1.342 93 H CB -0.547 29.356 29.762 0.234 0.000 1.395 93 H HN 0.585 nan 8.280 nan 0.000 0.530 94 A N -0.128 122.427 122.820 -0.442 0.000 1.854 94 A HA -0.144 4.177 4.320 0.002 0.000 0.214 94 A C 2.449 179.330 177.584 -1.171 0.000 1.192 94 A CA 2.113 53.422 52.037 -1.213 0.000 0.611 94 A CB -0.785 17.198 19.000 -1.695 0.000 0.832 94 A HN 0.552 nan 8.150 nan 0.000 0.442 95 T N -3.295 110.772 114.554 -0.812 0.000 3.039 95 T HA 0.109 4.460 4.350 0.002 0.000 0.250 95 T C 1.791 176.273 174.700 -0.363 0.000 1.052 95 T CA 1.333 63.078 62.100 -0.592 0.000 1.125 95 T CB 0.050 68.719 68.868 -0.332 0.000 0.908 95 T HN 0.337 nan 8.240 nan 0.000 0.473 96 K N 0.162 120.297 120.400 -0.441 0.000 2.121 96 K HA 0.092 4.413 4.320 0.002 0.000 0.203 96 K C 2.193 178.523 176.600 -0.450 0.000 1.041 96 K CA 0.738 56.743 56.287 -0.469 0.000 0.969 96 K CB -0.059 32.050 32.500 -0.652 0.000 0.799 96 K HN 0.332 nan 8.250 nan 0.000 0.456 97 H N 1.684 120.613 119.070 -0.235 0.000 2.544 97 H HA 0.172 4.729 4.556 0.001 0.000 0.269 97 H C -0.264 174.958 175.328 -0.176 0.000 0.970 97 H CA 0.672 56.575 56.048 -0.242 0.000 1.219 97 H CB 0.176 29.710 29.762 -0.380 0.000 1.421 97 H HN 0.159 nan 8.280 nan 0.000 0.555 98 K N 0.710 121.029 120.400 -0.135 0.000 3.419 98 K HA -0.140 4.181 4.320 0.002 0.000 0.272 98 K C -0.719 175.857 176.600 -0.041 0.000 0.973 98 K CA 0.290 56.516 56.287 -0.103 0.000 0.749 98 K CB -1.737 30.739 32.500 -0.040 0.000 1.403 98 K HN 0.172 nan 8.250 nan 0.000 0.456 99 I N 1.929 122.510 120.570 0.019 0.000 2.312 99 I HA 0.222 4.393 4.170 0.002 0.000 0.290 99 I C -1.689 174.453 176.117 0.041 0.000 1.008 99 I CA -2.910 58.422 61.300 0.054 0.000 1.226 99 I CB 0.518 38.674 38.000 0.260 0.000 1.371 99 I HN -0.000 nan 8.210 nan 0.000 0.468 100 P HA 0.130 nan 4.420 nan 0.000 0.269 100 P C 1.322 178.525 177.300 -0.161 0.000 1.209 100 P CA -0.309 62.673 63.100 -0.196 0.000 0.776 100 P CB 1.152 32.580 31.700 -0.454 0.000 0.876 101 I N 1.675 122.150 120.570 -0.159 0.000 2.248 101 I HA -0.260 3.911 4.170 0.002 0.000 0.248 101 I C 2.107 178.086 176.117 -0.230 0.000 1.107 101 I CA 1.862 62.986 61.300 -0.294 0.000 1.373 101 I CB -1.147 36.658 38.000 -0.324 0.000 1.055 101 I HN 0.461 nan 8.210 nan 0.000 0.418 102 K N 0.745 121.011 120.400 -0.223 0.000 2.103 102 K HA -0.216 4.105 4.320 0.002 0.000 0.207 102 K C 2.050 178.306 176.600 -0.573 0.000 1.048 102 K CA 1.518 57.600 56.287 -0.342 0.000 0.930 102 K CB -0.343 32.003 32.500 -0.256 0.000 0.716 102 K HN 0.176 nan 8.250 nan 0.000 0.444 103 Y N 0.504 120.513 120.300 -0.486 0.000 2.293 103 Y HA -0.039 4.511 4.550 -0.000 0.000 0.291 103 Y C 1.780 177.584 175.900 -0.159 0.000 1.137 103 Y CA 0.654 58.566 58.100 -0.314 0.000 1.202 103 Y CB -0.464 38.034 38.460 0.063 0.000 0.990 103 Y HN 0.003 nan 8.280 nan 0.000 0.537 104 L N -0.398 120.837 121.223 0.020 0.000 2.201 104 L HA -0.152 4.189 4.340 0.002 0.000 0.212 104 L C 2.384 179.269 176.870 0.025 0.000 1.105 104 L CA 1.375 56.248 54.840 0.056 0.000 0.775 104 L CB -0.461 41.584 42.059 -0.023 0.000 0.913 104 L HN 0.175 nan 8.230 nan 0.000 0.440 105 E N 0.508 120.640 120.200 -0.113 0.000 2.072 105 E HA -0.207 4.144 4.350 0.002 0.000 0.191 105 E C 2.195 178.809 176.600 0.025 0.000 0.985 105 E CA 1.204 57.555 56.400 -0.082 0.000 0.801 105 E CB 0.021 29.618 29.700 -0.172 0.000 0.750 105 E HN 0.315 nan 8.360 nan 0.000 0.452 106 F N 1.091 121.018 119.950 -0.038 0.000 2.095 106 F HA -0.163 4.362 4.527 -0.002 0.000 0.298 106 F C 2.427 178.225 175.800 -0.004 0.000 1.104 106 F CA 0.834 58.739 58.000 -0.159 0.000 1.232 106 F CB -0.889 37.853 39.000 -0.430 0.000 0.987 106 F HN 0.128 nan 8.300 nan 0.000 0.475 107 I N -0.899 119.808 120.570 0.228 0.000 2.546 107 I HA -0.232 3.939 4.170 0.002 0.000 0.255 107 I C 2.221 178.424 176.117 0.143 0.000 1.163 107 I CA 0.775 62.182 61.300 0.177 0.000 1.457 107 I CB -0.227 37.880 38.000 0.178 0.000 1.092 107 I HN -0.003 nan 8.210 nan 0.000 0.434 108 S N 0.753 116.538 115.700 0.140 0.000 2.359 108 S HA -0.248 4.223 4.470 0.002 0.000 0.224 108 S C 1.729 176.414 174.600 0.142 0.000 1.035 108 S CA 1.726 60.000 58.200 0.123 0.000 1.018 108 S CB -0.335 62.937 63.200 0.119 0.000 0.876 108 S HN 0.546 nan 8.310 nan 0.000 0.448 109 E N 1.131 121.432 120.200 0.168 0.000 2.110 109 E HA -0.106 4.245 4.350 0.002 0.000 0.193 109 E C 2.368 179.092 176.600 0.206 0.000 0.988 109 E CA 0.987 57.502 56.400 0.191 0.000 0.804 109 E CB -0.259 29.575 29.700 0.222 0.000 0.745 109 E HN 0.525 nan 8.360 nan 0.000 0.458 110 A N 1.166 124.099 122.820 0.188 0.000 1.902 110 A HA -0.167 4.154 4.320 0.002 0.000 0.217 110 A C 2.167 179.842 177.584 0.150 0.000 1.181 110 A CA 1.029 53.167 52.037 0.169 0.000 0.623 110 A CB -0.542 18.520 19.000 0.103 0.000 0.818 110 A HN 0.130 nan 8.150 nan 0.000 0.443 111 I N -0.409 120.233 120.570 0.120 0.000 2.179 111 I HA -0.265 3.906 4.170 0.002 0.000 0.242 111 I C 2.298 178.461 176.117 0.076 0.000 1.088 111 I CA 1.420 62.776 61.300 0.094 0.000 1.357 111 I CB -0.314 37.744 38.000 0.097 0.000 1.051 111 I HN 0.294 nan 8.210 nan 0.000 0.409 112 I N -0.070 120.579 120.570 0.131 0.000 2.286 112 I HA -0.339 3.832 4.170 0.002 0.000 0.248 112 I C 2.630 178.828 176.117 0.134 0.000 1.115 112 I CA 1.442 62.853 61.300 0.184 0.000 1.392 112 I CB -0.504 37.650 38.000 0.256 0.000 1.065 112 I HN 0.295 nan 8.210 nan 0.000 0.418 113 H N 0.479 119.640 119.070 0.151 0.000 2.321 113 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 113 H C 2.121 177.513 175.328 0.106 0.000 1.087 113 H CA 2.066 58.202 56.048 0.145 0.000 1.319 113 H CB -0.048 29.768 29.762 0.091 0.000 1.379 113 H HN 0.048 nan 8.280 nan 0.000 0.501 114 V N 0.521 120.397 119.914 -0.064 0.000 2.453 114 V HA -0.184 3.937 4.120 0.002 0.000 0.247 114 V C 2.632 178.661 176.094 -0.109 0.000 1.048 114 V CA 1.457 63.724 62.300 -0.055 0.000 1.049 114 V CB -0.505 31.337 31.823 0.031 0.000 0.672 114 V HN 0.419 nan 8.190 nan 0.000 0.457 115 L N -0.389 120.738 121.223 -0.160 0.000 2.127 115 L HA -0.226 4.115 4.340 0.002 0.000 0.211 115 L C 2.565 179.241 176.870 -0.324 0.000 1.089 115 L CA 1.952 56.586 54.840 -0.343 0.000 0.757 115 L CB -0.757 40.690 42.059 -1.021 0.000 0.899 115 L HN 0.465 nan 8.230 nan 0.000 0.434 116 H N -0.330 118.619 119.070 -0.203 0.000 2.363 116 H HA -0.074 4.486 4.556 0.006 0.000 0.301 116 H C 2.439 177.745 175.328 -0.036 0.000 1.074 116 H CA 1.591 57.676 56.048 0.062 0.000 1.354 116 H CB 0.147 29.952 29.762 0.071 0.000 1.397 116 H HN 0.081 nan 8.280 nan 0.000 0.516 117 S N 0.028 115.513 115.700 -0.358 0.000 2.370 117 S HA -0.105 4.366 4.470 0.002 0.000 0.226 117 S C 1.993 176.405 174.600 -0.313 0.000 1.033 117 S CA 1.452 59.477 58.200 -0.292 0.000 1.011 117 S CB -0.037 63.058 63.200 -0.176 0.000 0.852 117 S HN 0.466 nan 8.310 nan 0.000 0.457 118 R N -0.248 120.036 120.500 -0.360 0.000 2.223 118 R HA 0.155 4.496 4.340 0.002 0.000 0.198 118 R C 0.085 175.900 176.300 -0.810 0.000 0.984 118 R CA 0.571 56.294 56.100 -0.628 0.000 1.018 118 R CB 0.223 30.029 30.300 -0.823 0.000 0.945 118 R HN 0.450 nan 8.270 nan 0.000 0.479 119 H N -0.276 118.708 119.070 -0.142 0.000 2.825 119 H HA 0.164 4.721 4.556 0.001 0.000 0.226 119 H C -2.050 173.276 175.328 -0.003 0.000 1.414 119 H CA -1.574 54.437 56.048 -0.061 0.000 1.198 119 H CB 1.077 30.812 29.762 -0.044 0.000 2.013 119 H HN 0.012 nan 8.280 nan 0.000 0.530 120 P HA -0.190 nan 4.420 nan 0.000 0.215 120 P C 1.839 179.214 177.300 0.124 0.000 1.163 120 P CA 1.791 64.903 63.100 0.019 0.000 0.894 120 P CB -0.109 31.564 31.700 -0.046 0.000 0.791 121 G N -0.857 108.008 108.800 0.108 0.000 2.471 121 G HA2 -0.169 3.792 3.960 0.002 0.000 0.219 121 G HA3 -0.169 3.792 3.960 0.002 0.000 0.219 121 G C 1.157 176.147 174.900 0.150 0.000 1.125 121 G CA 0.593 45.759 45.100 0.109 0.000 0.775 121 G HN 0.225 nan 8.290 nan 0.000 0.548 122 D N -1.154 119.371 120.400 0.210 0.000 2.398 122 D HA 0.143 4.784 4.640 0.002 0.000 0.210 122 D C -0.430 176.075 176.300 0.342 0.000 1.094 122 D CA -0.299 53.857 54.000 0.259 0.000 0.839 122 D CB 0.450 41.400 40.800 0.249 0.000 0.963 122 D HN 0.215 nan 8.370 nan 0.000 0.506 123 F N 1.054 121.069 119.950 0.108 0.000 2.679 123 F HA 0.399 4.928 4.527 0.004 0.000 0.354 123 F C 0.832 176.720 175.800 0.146 0.000 1.423 123 F CA -0.789 57.285 58.000 0.123 0.000 1.141 123 F CB 0.460 39.542 39.000 0.136 0.000 1.168 123 F HN -0.247 nan 8.300 nan 0.000 0.530 124 G N 0.337 109.142 108.800 0.009 0.000 2.588 124 G HA2 0.363 4.324 3.960 0.002 0.000 0.278 124 G HA3 0.363 4.324 3.960 0.002 0.000 0.278 124 G C 1.089 175.879 174.900 -0.184 0.000 1.307 124 G CA -0.007 45.072 45.100 -0.034 0.000 1.016 124 G HN 0.469 nan 8.290 nan 0.000 0.503 125 A N -0.305 122.435 122.820 -0.132 0.000 1.978 125 A HA -0.111 4.210 4.320 0.002 0.000 0.220 125 A C 2.033 179.510 177.584 -0.179 0.000 1.170 125 A CA 2.349 54.290 52.037 -0.160 0.000 0.636 125 A CB -0.497 18.445 19.000 -0.097 0.000 0.810 125 A HN 0.719 nan 8.150 nan 0.000 0.448 126 D N 0.169 120.484 120.400 -0.142 0.000 2.149 126 D HA 0.022 4.663 4.640 0.002 0.000 0.201 126 D C 1.887 178.096 176.300 -0.150 0.000 0.972 126 D CA 1.350 55.278 54.000 -0.120 0.000 0.835 126 D CB -0.681 40.072 40.800 -0.079 0.000 0.966 126 D HN 0.363 nan 8.370 nan 0.000 0.476 127 A N 0.793 123.496 122.820 -0.195 0.000 1.873 127 A HA -0.212 4.109 4.320 0.002 0.000 0.215 127 A C 2.348 179.675 177.584 -0.428 0.000 1.186 127 A CA 1.775 53.683 52.037 -0.215 0.000 0.616 127 A CB -0.944 17.976 19.000 -0.134 0.000 0.823 127 A HN 0.324 nan 8.150 nan 0.000 0.442 128 Q N -0.544 118.769 119.800 -0.811 0.000 2.077 128 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 128 Q C 2.019 177.871 176.000 -0.246 0.000 0.989 128 Q CA 1.991 57.350 55.803 -0.741 0.000 0.853 128 Q CB -0.553 27.839 28.738 -0.577 0.000 0.907 128 Q HN 0.593 nan 8.270 nan 0.000 0.418 129 G N -0.094 108.586 108.800 -0.200 0.000 2.408 129 G HA2 -0.203 3.759 3.960 0.002 0.000 0.217 129 G HA3 -0.203 3.759 3.960 0.002 0.000 0.217 129 G C 1.428 176.263 174.900 -0.107 0.000 1.150 129 G CA 0.810 45.838 45.100 -0.120 0.000 0.776 129 G HN 0.505 nan 8.290 nan 0.000 0.542 130 A N 0.252 123.000 122.820 -0.120 0.000 1.898 130 A HA 0.055 4.376 4.320 0.002 0.000 0.216 130 A C 2.295 179.818 177.584 -0.102 0.000 1.181 130 A CA 2.122 54.078 52.037 -0.134 0.000 0.620 130 A CB -0.329 18.599 19.000 -0.120 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.377 119.979 119.600 0.003 0.000 2.175 131 M HA -0.089 4.392 4.480 0.002 0.000 0.264 131 M C 1.645 177.981 176.300 0.060 0.000 1.063 131 M CA 2.043 57.406 55.300 0.104 0.000 1.119 131 M CB -0.781 32.033 32.600 0.357 0.000 1.377 131 M HN 0.490 nan 8.290 nan 0.000 0.415 132 N N -0.098 118.625 118.700 0.040 0.000 2.120 132 N HA -0.151 4.590 4.740 0.002 0.000 0.188 132 N C 1.503 177.010 175.510 -0.005 0.000 1.024 132 N CA 1.616 54.684 53.050 0.031 0.000 0.852 132 N CB -0.031 38.466 38.487 0.016 0.000 1.003 132 N HN 0.402 nan 8.380 nan 0.000 0.424 133 K N -0.133 120.233 120.400 -0.056 0.000 2.032 133 K HA -0.104 4.217 4.320 0.002 0.000 0.209 133 K C 2.045 178.589 176.600 -0.094 0.000 1.048 133 K CA 1.335 57.567 56.287 -0.092 0.000 0.927 133 K CB -0.306 32.095 32.500 -0.164 0.000 0.712 133 K HN 0.270 nan 8.250 nan 0.000 0.441 134 A N 1.441 124.177 122.820 -0.140 0.000 1.908 134 A HA -0.149 4.172 4.320 0.002 0.000 0.218 134 A C 2.130 179.754 177.584 0.067 0.000 1.181 134 A CA 1.351 53.338 52.037 -0.082 0.000 0.627 134 A CB -0.635 18.316 19.000 -0.082 0.000 0.818 134 A HN 0.177 nan 8.150 nan 0.000 0.445 135 L N -0.937 120.317 121.223 0.051 0.000 2.156 135 L HA -0.150 4.191 4.340 0.002 0.000 0.208 135 L C 2.558 179.524 176.870 0.160 0.000 1.095 135 L CA 1.247 56.150 54.840 0.105 0.000 0.770 135 L CB -0.513 41.590 42.059 0.073 0.000 0.914 135 L HN 0.477 nan 8.230 nan 0.000 0.439 136 E N 0.049 120.300 120.200 0.085 0.000 2.106 136 E HA -0.243 4.108 4.350 0.002 0.000 0.192 136 E C 2.104 178.744 176.600 0.067 0.000 0.984 136 E CA 0.978 57.412 56.400 0.056 0.000 0.806 136 E CB -0.086 29.626 29.700 0.020 0.000 0.750 136 E HN 0.256 nan 8.360 nan 0.000 0.458 137 L N 0.697 121.978 121.223 0.098 0.000 2.083 137 L HA -0.147 4.194 4.340 0.002 0.000 0.209 137 L C 2.081 179.055 176.870 0.174 0.000 1.083 137 L CA 1.454 56.379 54.840 0.141 0.000 0.752 137 L CB -0.530 41.648 42.059 0.200 0.000 0.899 137 L HN 0.066 nan 8.230 nan 0.000 0.433 138 F N 0.433 120.388 119.950 0.009 0.000 2.102 138 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 138 F C 2.519 178.251 175.800 -0.114 0.000 1.105 138 F CA 1.728 59.665 58.000 -0.105 0.000 1.239 138 F CB -0.329 38.605 39.000 -0.109 0.000 0.991 138 F HN -0.001 nan 8.300 nan 0.000 0.474 139 R N 0.356 120.775 120.500 -0.134 0.000 2.092 139 R HA -0.142 4.199 4.340 0.002 0.000 0.231 139 R C 2.392 178.546 176.300 -0.244 0.000 1.119 139 R CA 1.424 57.357 56.100 -0.279 0.000 0.970 139 R CB -0.449 29.788 30.300 -0.104 0.000 0.864 139 R HN 0.341 nan 8.270 nan 0.000 0.440 140 K N 0.892 121.219 120.400 -0.121 0.000 2.057 140 K HA -0.146 4.175 4.320 0.002 0.000 0.206 140 K C 1.067 177.614 176.600 -0.088 0.000 1.050 140 K CA 1.753 57.992 56.287 -0.081 0.000 0.935 140 K CB 0.109 32.597 32.500 -0.021 0.000 0.715 140 K HN -0.025 nan 8.250 nan 0.000 0.439 141 D N 0.864 121.216 120.400 -0.080 0.000 2.183 141 D HA -0.087 4.554 4.640 0.002 0.000 0.203 141 D C 1.910 178.127 176.300 -0.138 0.000 0.969 141 D CA 0.662 54.631 54.000 -0.051 0.000 0.842 141 D CB 0.066 40.910 40.800 0.074 0.000 0.957 141 D HN 0.219 nan 8.370 nan 0.000 0.484 142 I N 0.986 121.374 120.570 -0.303 0.000 2.252 142 I HA -0.167 4.005 4.170 0.002 0.000 0.245 142 I C 2.317 178.282 176.117 -0.253 0.000 1.102 142 I CA 0.656 61.751 61.300 -0.342 0.000 1.385 142 I CB -0.705 36.907 38.000 -0.647 0.000 1.064 142 I HN -0.095 nan 8.210 nan 0.000 0.414 143 A N 0.861 123.506 122.820 -0.291 0.000 1.972 143 A HA -0.106 4.215 4.320 0.002 0.000 0.219 143 A C 2.545 180.113 177.584 -0.026 0.000 1.169 143 A CA 1.730 53.641 52.037 -0.209 0.000 0.635 143 A CB -0.553 18.339 19.000 -0.180 0.000 0.810 143 A HN 0.428 nan 8.150 nan 0.000 0.446 144 A N -0.398 122.407 122.820 -0.026 0.000 1.898 144 A HA -0.089 4.232 4.320 0.002 0.000 0.216 144 A C 2.048 179.667 177.584 0.057 0.000 1.181 144 A CA 2.031 54.078 52.037 0.016 0.000 0.620 144 A CB -0.326 18.677 19.000 0.005 0.000 0.819 144 A HN 0.346 nan 8.150 nan 0.000 0.442 145 K N -0.943 119.499 120.400 0.071 0.000 2.057 145 K HA -0.068 4.253 4.320 0.002 0.000 0.207 145 K C 1.684 178.390 176.600 0.177 0.000 1.049 145 K CA 1.264 57.614 56.287 0.104 0.000 0.931 145 K CB -0.717 31.840 32.500 0.094 0.000 0.714 145 K HN 0.546 nan 8.250 nan 0.000 0.440 146 Y N 1.329 121.624 120.300 -0.010 0.000 2.097 146 Y HA -0.234 4.318 4.550 0.004 0.000 0.282 146 Y C 2.300 178.251 175.900 0.085 0.000 1.152 146 Y CA 1.523 59.651 58.100 0.045 0.000 1.136 146 Y CB -0.528 37.943 38.460 0.019 0.000 0.975 146 Y HN 0.072 nan 8.280 nan 0.000 0.498 147 K N 0.490 121.012 120.400 0.203 0.000 2.044 147 K HA -0.295 4.026 4.320 0.002 0.000 0.210 147 K C 2.191 178.835 176.600 0.073 0.000 1.049 147 K CA 2.006 58.358 56.287 0.109 0.000 0.927 147 K CB -0.270 32.270 32.500 0.067 0.000 0.713 147 K HN 0.467 nan 8.250 nan 0.000 0.443 148 E N 0.533 120.777 120.200 0.072 0.000 2.058 148 E HA -0.213 4.138 4.350 0.002 0.000 0.194 148 E C 1.921 178.550 176.600 0.047 0.000 0.997 148 E CA 1.371 57.799 56.400 0.048 0.000 0.801 148 E CB -0.112 29.614 29.700 0.044 0.000 0.746 148 E HN 0.388 nan 8.360 nan 0.000 0.450 149 L N -0.628 120.645 121.223 0.083 0.000 2.478 149 L HA 0.108 4.449 4.340 0.002 0.000 0.223 149 L C 1.474 178.377 176.870 0.056 0.000 1.140 149 L CA 0.619 55.525 54.840 0.110 0.000 0.842 149 L CB 0.135 42.301 42.059 0.178 0.000 0.953 149 L HN 0.528 nan 8.230 nan 0.000 0.452 150 G N -1.453 107.351 108.800 0.005 0.000 2.135 150 G HA2 -0.297 3.664 3.960 0.002 0.000 0.183 150 G HA3 -0.297 3.664 3.960 0.002 0.000 0.183 150 G C 0.125 174.833 174.900 -0.321 0.000 1.004 150 G CA -0.253 44.750 45.100 -0.162 0.000 0.677 150 G HN 0.330 nan 8.290 nan 0.000 0.512 151 Y N -0.423 119.838 120.300 -0.065 0.000 2.500 151 Y HA 0.416 4.967 4.550 0.001 0.000 0.246 151 Y C 1.462 177.414 175.900 0.086 0.000 1.146 151 Y CA -0.224 57.834 58.100 -0.069 0.000 1.230 151 Y CB 0.581 38.856 38.460 -0.309 0.000 1.214 151 Y HN 0.288 nan 8.280 nan 0.000 0.526 152 Q N 1.851 121.783 119.800 0.219 0.000 2.520 152 Q HA 0.329 4.670 4.340 0.002 0.000 0.320 152 Q C 0.507 176.577 176.000 0.117 0.000 1.104 152 Q CA 1.496 57.403 55.803 0.173 0.000 1.062 152 Q CB -0.527 28.263 28.738 0.086 0.000 1.005 152 Q HN 0.594 nan 8.270 nan 0.000 0.390 153 G N 0.000 108.876 108.800 0.126 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.154 45.100 0.090 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925