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 1p0z_1_J DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH H 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.565 176.600 -0.058 0.000 1.382 5 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 5 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 6 E N 0.852 121.023 120.200 -0.048 0.000 2.167 6 E HA 0.570 4.920 4.350 -0.000 0.000 0.284 6 E C -0.286 176.291 176.600 -0.038 0.000 1.016 6 E CA -0.294 56.083 56.400 -0.038 0.000 0.817 6 E CB 1.238 30.924 29.700 -0.024 0.000 1.080 6 E HN 0.412 nan 8.360 nan 0.000 0.397 7 R N 1.843 122.317 120.500 -0.043 0.000 2.803 7 R HA 0.553 4.893 4.340 -0.000 0.000 0.276 7 R C -0.635 175.629 176.300 -0.061 0.000 0.978 7 R CA -1.111 54.973 56.100 -0.025 0.000 0.939 7 R CB 1.509 31.796 30.300 -0.021 0.000 1.179 7 R HN 0.169 nan 8.270 nan 0.000 0.472 8 L N 3.180 124.387 121.223 -0.027 0.000 2.470 8 L HA 0.297 4.637 4.340 -0.000 0.000 0.253 8 L C -0.873 175.981 176.870 -0.026 0.000 1.163 8 L CA -0.146 54.641 54.840 -0.089 0.000 0.932 8 L CB -0.005 42.074 42.059 0.032 0.000 1.213 8 L HN 0.653 nan 8.230 nan 0.000 0.485 9 H N 2.749 121.868 119.070 0.081 0.000 2.496 9 H HA -0.295 4.261 4.556 -0.000 0.000 0.323 9 H C 0.820 176.167 175.328 0.033 0.000 1.054 9 H CA 1.288 57.370 56.048 0.056 0.000 1.095 9 H CB -1.359 28.415 29.762 0.021 0.000 1.595 9 H HN 0.773 nan 8.280 nan 0.000 0.388 10 Y N 1.375 121.679 120.300 0.007 0.000 2.081 10 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 10 Y C 2.327 178.214 175.900 -0.023 0.000 1.163 10 Y CA 2.590 60.685 58.100 -0.009 0.000 1.135 10 Y CB 0.037 38.483 38.460 -0.023 0.000 0.970 10 Y HN 0.463 nan 8.280 nan 0.000 0.498 11 Q N -0.894 118.845 119.800 -0.100 0.000 2.124 11 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 11 Q C 2.356 178.193 176.000 -0.272 0.000 0.977 11 Q CA 1.878 57.553 55.803 -0.213 0.000 0.850 11 Q CB -0.322 28.373 28.738 -0.072 0.000 0.901 11 Q HN 0.429 nan 8.270 nan 0.000 0.429 12 V N 0.372 120.147 119.914 -0.231 0.000 2.295 12 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 12 V C 2.263 178.108 176.094 -0.415 0.000 1.049 12 V CA 2.011 64.057 62.300 -0.424 0.000 1.024 12 V CB -1.122 30.474 31.823 -0.379 0.000 0.648 12 V HN 0.515 nan 8.190 nan 0.000 0.447 13 G N -1.019 107.625 108.800 -0.259 0.000 2.418 13 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 13 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 13 G C 1.492 176.251 174.900 -0.236 0.000 1.158 13 G CA 0.564 45.545 45.100 -0.198 0.000 0.771 13 G HN 0.452 nan 8.290 nan 0.000 0.545 14 Q N 0.128 119.713 119.800 -0.358 0.000 2.119 14 Q HA 0.028 4.368 4.340 -0.000 0.000 0.201 14 Q C 2.771 178.653 176.000 -0.196 0.000 0.972 14 Q CA 0.632 56.251 55.803 -0.308 0.000 0.847 14 Q CB -0.339 28.134 28.738 -0.442 0.000 0.903 14 Q HN 0.358 nan 8.270 nan 0.000 0.433 15 R N 0.286 120.656 120.500 -0.217 0.000 2.081 15 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 15 R C 2.135 178.399 176.300 -0.061 0.000 1.131 15 R CA 1.222 57.238 56.100 -0.140 0.000 0.960 15 R CB -0.535 29.649 30.300 -0.193 0.000 0.856 15 R HN 0.243 nan 8.270 nan 0.000 0.436 16 A N 1.228 124.002 122.820 -0.078 0.000 1.902 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 16 A C 2.162 179.738 177.584 -0.015 0.000 1.181 16 A CA 1.183 53.256 52.037 0.060 0.000 0.623 16 A CB -0.544 18.497 19.000 0.068 0.000 0.818 16 A HN 0.236 nan 8.150 nan 0.000 0.443 17 L N -0.084 121.103 121.223 -0.060 0.000 2.017 17 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 17 L C 2.131 178.970 176.870 -0.050 0.000 1.073 17 L CA 1.651 56.451 54.840 -0.066 0.000 0.745 17 L CB -0.443 41.575 42.059 -0.069 0.000 0.894 17 L HN 0.337 nan 8.230 nan 0.000 0.432 18 I N -0.378 120.165 120.570 -0.045 0.000 2.163 18 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 18 I C 2.564 178.671 176.117 -0.017 0.000 1.085 18 I CA 1.472 62.754 61.300 -0.029 0.000 1.347 18 I CB -1.404 36.579 38.000 -0.027 0.000 1.044 18 I HN 0.479 nan 8.210 nan 0.000 0.408 19 Q N 0.353 120.150 119.800 -0.006 0.000 2.124 19 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 19 Q C 2.407 178.395 176.000 -0.019 0.000 0.977 19 Q CA 1.791 57.596 55.803 0.002 0.000 0.850 19 Q CB -0.209 28.544 28.738 0.024 0.000 0.901 19 Q HN 0.560 nan 8.270 nan 0.000 0.429 20 A N 0.591 123.391 122.820 -0.033 0.000 1.930 20 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 20 A C 2.025 179.582 177.584 -0.046 0.000 1.175 20 A CA 1.199 53.207 52.037 -0.049 0.000 0.627 20 A CB -0.392 18.563 19.000 -0.074 0.000 0.815 20 A HN 0.274 nan 8.150 nan 0.000 0.443 21 M N -1.065 118.511 119.600 -0.040 0.000 2.132 21 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 21 M C 2.451 178.736 176.300 -0.024 0.000 1.065 21 M CA 1.599 56.880 55.300 -0.031 0.000 1.122 21 M CB -0.393 32.192 32.600 -0.024 0.000 1.365 21 M HN 0.479 nan 8.290 nan 0.000 0.411 22 Q N 0.331 120.118 119.800 -0.021 0.000 2.046 22 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 22 Q C 2.003 177.987 176.000 -0.027 0.000 0.975 22 Q CA 1.345 57.136 55.803 -0.019 0.000 0.836 22 Q CB -0.148 28.583 28.738 -0.011 0.000 0.896 22 Q HN 0.538 nan 8.270 nan 0.000 0.428 23 I N 0.702 121.252 120.570 -0.033 0.000 2.252 23 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 23 I C 2.520 178.611 176.117 -0.043 0.000 1.102 23 I CA 1.285 62.558 61.300 -0.046 0.000 1.385 23 I CB -0.378 37.587 38.000 -0.057 0.000 1.064 23 I HN 0.221 nan 8.210 nan 0.000 0.414 24 S N 1.156 116.834 115.700 -0.037 0.000 2.442 24 S HA -0.059 4.410 4.470 -0.000 0.000 0.236 24 S C 1.929 176.515 174.600 -0.023 0.000 1.007 24 S CA 0.818 59.001 58.200 -0.030 0.000 0.965 24 S CB -0.331 62.853 63.200 -0.027 0.000 0.773 24 S HN 0.400 nan 8.310 nan 0.000 0.504 25 A N 0.688 123.495 122.820 -0.023 0.000 2.275 25 A HA 0.495 4.815 4.320 -0.000 0.000 0.212 25 A C 0.926 178.497 177.584 -0.021 0.000 1.201 25 A CA -0.337 51.689 52.037 -0.018 0.000 0.843 25 A CB -0.525 18.466 19.000 -0.015 0.000 0.873 25 A HN 0.573 nan 8.150 nan 0.000 0.492 26 M N 0.777 120.360 119.600 -0.029 0.000 2.303 26 M HA 0.085 4.565 4.480 -0.000 0.000 0.350 26 M C -1.646 174.637 176.300 -0.027 0.000 1.518 26 M CA -1.187 54.094 55.300 -0.032 0.000 1.070 26 M CB 0.671 33.245 32.600 -0.043 0.000 1.910 26 M HN -0.030 nan 8.290 nan 0.000 0.458 27 P HA -0.186 nan 4.420 nan 0.000 0.216 27 P C 0.523 177.811 177.300 -0.021 0.000 1.150 27 P CA 1.291 64.380 63.100 -0.019 0.000 0.843 27 P CB 0.200 31.890 31.700 -0.017 0.000 0.787 28 E N -0.846 119.339 120.200 -0.026 0.000 2.110 28 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 28 E C 1.827 178.411 176.600 -0.028 0.000 0.988 28 E CA 0.751 57.135 56.400 -0.027 0.000 0.804 28 E CB -1.280 28.400 29.700 -0.034 0.000 0.745 28 E HN 0.164 nan 8.360 nan 0.000 0.458 29 L N 0.030 121.233 121.223 -0.034 0.000 2.109 29 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 29 L C 1.994 178.851 176.870 -0.021 0.000 1.086 29 L CA 1.093 55.913 54.840 -0.035 0.000 0.760 29 L CB -0.239 41.791 42.059 -0.047 0.000 0.910 29 L HN 0.001 nan 8.230 nan 0.000 0.437 30 V N -0.011 119.892 119.914 -0.018 0.000 2.287 30 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 30 V C 2.593 178.684 176.094 -0.007 0.000 1.053 30 V CA 2.175 64.469 62.300 -0.010 0.000 1.027 30 V CB -0.633 31.185 31.823 -0.009 0.000 0.646 30 V HN 0.615 nan 8.190 nan 0.000 0.447 31 E N 0.084 120.279 120.200 -0.009 0.000 2.051 31 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 31 E C 2.235 178.833 176.600 -0.003 0.000 0.991 31 E CA 1.335 57.731 56.400 -0.006 0.000 0.799 31 E CB -0.261 29.434 29.700 -0.008 0.000 0.748 31 E HN 0.554 nan 8.360 nan 0.000 0.449 32 A N 0.467 123.283 122.820 -0.006 0.000 1.933 32 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 32 A C 2.361 179.948 177.584 0.005 0.000 1.175 32 A CA 1.403 53.440 52.037 -0.002 0.000 0.628 32 A CB -0.519 18.477 19.000 -0.007 0.000 0.814 32 A HN 0.242 nan 8.150 nan 0.000 0.444 33 V N -0.318 119.598 119.914 0.004 0.000 2.379 33 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 33 V C 2.585 178.686 176.094 0.011 0.000 1.044 33 V CA 2.122 64.428 62.300 0.010 0.000 1.036 33 V CB -0.828 31.001 31.823 0.009 0.000 0.664 33 V HN 0.641 nan 8.190 nan 0.000 0.453 34 Q N -0.168 119.636 119.800 0.007 0.000 2.124 34 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 34 Q C 2.081 178.086 176.000 0.008 0.000 0.977 34 Q CA 1.184 56.991 55.803 0.007 0.000 0.850 34 Q CB -0.116 28.624 28.738 0.004 0.000 0.901 34 Q HN 0.505 nan 8.270 nan 0.000 0.429 35 K N 0.139 120.543 120.400 0.007 0.000 2.426 35 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 35 K C 0.101 176.707 176.600 0.011 0.000 1.028 35 K CA 0.150 56.442 56.287 0.007 0.000 1.047 35 K CB 0.366 32.869 32.500 0.006 0.000 0.821 35 K HN 0.167 nan 8.250 nan 0.000 0.513 36 R N 1.785 122.293 120.500 0.014 0.000 3.525 36 R HA -0.135 4.205 4.340 -0.000 0.000 0.276 36 R C -0.454 175.858 176.300 0.021 0.000 1.116 36 R CA 0.595 56.707 56.100 0.019 0.000 0.745 36 R CB -1.848 28.462 30.300 0.017 0.000 1.185 36 R HN 0.202 nan 8.270 nan 0.000 0.454 37 D N 1.099 121.511 120.400 0.019 0.000 2.483 37 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 37 D C 1.351 177.670 176.300 0.032 0.000 1.173 37 D CA -0.157 53.855 54.000 0.020 0.000 0.964 37 D CB 0.354 41.162 40.800 0.014 0.000 1.046 37 D HN 0.264 nan 8.370 nan 0.000 0.517 38 L N 2.573 123.819 121.223 0.039 0.000 2.042 38 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 38 L C 2.427 179.338 176.870 0.068 0.000 1.076 38 L CA 1.431 56.307 54.840 0.059 0.000 0.749 38 L CB -0.516 41.573 42.059 0.051 0.000 0.893 38 L HN 0.381 nan 8.230 nan 0.000 0.432 39 A N 0.132 122.981 122.820 0.047 0.000 1.933 39 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 39 A C 2.372 179.982 177.584 0.042 0.000 1.175 39 A CA 1.814 53.879 52.037 0.046 0.000 0.628 39 A CB -0.453 18.564 19.000 0.029 0.000 0.814 39 A HN 0.292 nan 8.150 nan 0.000 0.444 40 R N 0.344 120.861 120.500 0.028 0.000 2.075 40 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 40 R C 1.716 178.020 176.300 0.007 0.000 1.126 40 R CA 1.655 57.763 56.100 0.013 0.000 0.963 40 R CB -0.876 29.428 30.300 0.006 0.000 0.858 40 R HN 0.546 nan 8.270 nan 0.000 0.435 41 I N 0.663 121.246 120.570 0.020 0.000 2.179 41 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 41 I C 2.477 178.587 176.117 -0.011 0.000 1.088 41 I CA 1.671 62.971 61.300 -0.001 0.000 1.357 41 I CB -0.368 37.658 38.000 0.043 0.000 1.051 41 I HN 0.250 nan 8.210 nan 0.000 0.409 42 K N 1.347 121.817 120.400 0.116 0.000 2.063 42 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 42 K C 2.163 178.812 176.600 0.080 0.000 1.048 42 K CA 1.600 58.016 56.287 0.215 0.000 0.928 42 K CB -0.123 32.517 32.500 0.232 0.000 0.713 42 K HN 0.310 nan 8.250 nan 0.000 0.442 43 A N 0.984 123.826 122.820 0.037 0.000 1.972 43 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 43 A C 2.039 179.606 177.584 -0.029 0.000 1.169 43 A CA 1.114 53.157 52.037 0.010 0.000 0.635 43 A CB -0.351 18.652 19.000 0.006 0.000 0.810 43 A HN 0.318 nan 8.150 nan 0.000 0.446 44 L N -0.642 120.545 121.223 -0.059 0.000 2.127 44 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 44 L C 2.202 178.987 176.870 -0.141 0.000 1.080 44 L CA 0.444 55.230 54.840 -0.091 0.000 0.768 44 L CB -0.248 41.757 42.059 -0.091 0.000 0.924 44 L HN 0.272 nan 8.230 nan 0.000 0.444 45 I N -0.456 119.969 120.570 -0.242 0.000 2.406 45 I HA -0.172 3.998 4.170 -0.000 0.000 0.249 45 I C 2.021 178.003 176.117 -0.224 0.000 1.122 45 I CA 1.036 62.108 61.300 -0.381 0.000 1.431 45 I CB -1.088 36.328 38.000 -0.973 0.000 1.087 45 I HN 0.207 nan 8.210 nan 0.000 0.424 46 D N 1.604 121.954 120.400 -0.082 0.000 2.149 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 46 D C -0.544 175.771 176.300 0.024 0.000 1.001 46 D CA 1.663 55.697 54.000 0.058 0.000 0.849 46 D CB -1.385 39.476 40.800 0.102 0.000 0.939 46 D HN 0.296 nan 8.370 nan 0.000 0.449 47 P HA -0.039 nan 4.420 nan 0.000 0.222 47 P C 1.662 178.972 177.300 0.017 0.000 1.153 47 P CA 0.908 64.007 63.100 -0.000 0.000 0.798 47 P CB 0.009 31.688 31.700 -0.036 0.000 0.796 48 M N -0.968 118.621 119.600 -0.018 0.000 2.236 48 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 48 M C 2.654 178.985 176.300 0.052 0.000 1.070 48 M CA 1.261 56.570 55.300 0.015 0.000 1.137 48 M CB -0.483 32.090 32.600 -0.046 0.000 1.378 48 M HN -0.153 nan 8.290 nan 0.000 0.426 49 R N -0.017 120.488 120.500 0.007 0.000 2.081 49 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 49 R C 2.397 178.714 176.300 0.028 0.000 1.131 49 R CA 1.922 58.027 56.100 0.008 0.000 0.960 49 R CB -0.284 30.044 30.300 0.046 0.000 0.856 49 R HN 0.246 nan 8.270 nan 0.000 0.436 50 S N -0.249 115.487 115.700 0.059 0.000 2.368 50 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 50 S C 1.685 176.347 174.600 0.104 0.000 1.030 50 S CA 1.112 59.352 58.200 0.067 0.000 0.999 50 S CB -0.375 62.868 63.200 0.073 0.000 0.844 50 S HN 0.455 nan 8.310 nan 0.000 0.459 51 F N 2.074 122.005 119.950 -0.031 0.000 2.293 51 F HA 0.270 4.797 4.527 -0.000 0.000 0.300 51 F C 1.381 177.163 175.800 -0.029 0.000 1.086 51 F CA 0.865 58.849 58.000 -0.027 0.000 1.375 51 F CB -0.431 38.552 39.000 -0.027 0.000 1.045 51 F HN 0.166 nan 8.300 nan 0.000 0.516 52 S N 0.309 116.046 115.700 0.061 0.000 2.601 52 S HA 0.081 4.551 4.470 -0.000 0.000 0.271 52 S C 0.752 175.286 174.600 -0.110 0.000 1.305 52 S CA -0.210 57.962 58.200 -0.047 0.000 1.022 52 S CB 0.600 63.785 63.200 -0.024 0.000 0.940 52 S HN 0.444 nan 8.310 nan 0.000 0.525 53 D N 1.913 122.254 120.400 -0.100 0.000 2.339 53 D HA 0.191 4.831 4.640 -0.000 0.000 0.217 53 D C 0.697 176.833 176.300 -0.273 0.000 1.050 53 D CA -0.104 53.840 54.000 -0.093 0.000 0.856 53 D CB -0.578 40.229 40.800 0.013 0.000 0.922 53 D HN 0.497 nan 8.370 nan 0.000 0.518 54 A N 0.385 122.887 122.820 -0.530 0.000 2.466 54 A HA 0.263 4.583 4.320 -0.000 0.000 0.238 54 A C 1.469 178.661 177.584 -0.654 0.000 1.074 54 A CA 0.103 51.435 52.037 -1.175 0.000 0.774 54 A CB 0.285 18.757 19.000 -0.881 0.000 1.015 54 A HN 0.137 nan 8.150 nan 0.000 0.498 55 T N 0.240 114.395 114.554 -0.666 0.000 2.857 55 T HA 0.135 4.485 4.350 -0.000 0.000 0.266 55 T C 0.182 174.817 174.700 -0.109 0.000 1.048 55 T CA 2.227 64.165 62.100 -0.271 0.000 1.139 55 T CB -0.465 68.330 68.868 -0.121 0.000 0.874 55 T HN 0.829 nan 8.240 nan 0.000 0.455 56 Y N -1.385 118.786 120.300 -0.216 0.000 2.689 56 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 56 Y C -1.944 173.878 175.900 -0.130 0.000 1.208 56 Y CA -2.323 55.683 58.100 -0.157 0.000 1.055 56 Y CB 0.938 39.286 38.460 -0.187 0.000 1.304 56 Y HN -0.122 nan 8.280 nan 0.000 0.455 57 I N 1.742 122.434 120.570 0.203 0.000 2.534 57 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 57 I C -1.118 175.165 176.117 0.276 0.000 1.077 57 I CA -0.713 60.675 61.300 0.146 0.000 1.051 57 I CB 2.647 40.657 38.000 0.018 0.000 1.234 57 I HN 0.753 nan 8.210 nan 0.000 0.425 58 T N 5.146 119.844 114.554 0.239 0.000 2.829 58 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 58 T C -0.524 174.282 174.700 0.177 0.000 0.999 58 T CA -0.494 61.740 62.100 0.223 0.000 0.983 58 T CB 2.232 71.206 68.868 0.176 0.000 0.968 58 T HN 0.183 nan 8.240 nan 0.000 0.446 59 V N 2.304 122.343 119.914 0.208 0.000 2.487 59 V HA 0.838 4.958 4.120 -0.000 0.000 0.298 59 V C 0.478 176.645 176.094 0.121 0.000 1.028 59 V CA -0.616 61.757 62.300 0.121 0.000 0.860 59 V CB 1.824 33.698 31.823 0.084 0.000 0.991 59 V HN 1.041 nan 8.190 nan 0.000 0.427 60 G N 2.440 111.290 108.800 0.083 0.000 2.498 60 G HA2 0.664 4.624 3.960 -0.000 0.000 0.312 60 G HA3 0.664 4.624 3.960 -0.000 0.000 0.312 60 G C -1.060 173.872 174.900 0.053 0.000 1.230 60 G CA -0.559 44.584 45.100 0.072 0.000 0.968 60 G HN 0.719 nan 8.290 nan 0.000 0.481 61 D N -0.444 119.983 120.400 0.046 0.000 2.440 61 D HA 0.422 5.062 4.640 -0.000 0.000 0.269 61 D C 1.643 177.963 176.300 0.034 0.000 1.249 61 D CA 0.121 54.142 54.000 0.036 0.000 1.055 61 D CB 0.540 41.359 40.800 0.031 0.000 1.104 61 D HN 0.452 nan 8.370 nan 0.000 0.561 62 A N -0.671 122.166 122.820 0.028 0.000 2.070 62 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 62 A C 1.912 179.514 177.584 0.030 0.000 1.159 62 A CA 2.034 54.088 52.037 0.028 0.000 0.656 62 A CB -0.908 18.106 19.000 0.023 0.000 0.800 62 A HN 0.590 nan 8.150 nan 0.000 0.453 63 S N -2.558 113.158 115.700 0.028 0.000 2.540 63 S HA 0.419 4.889 4.470 -0.000 0.000 0.218 63 S C 1.258 175.876 174.600 0.030 0.000 0.977 63 S CA 1.012 59.228 58.200 0.027 0.000 0.918 63 S CB -0.060 63.153 63.200 0.021 0.000 0.806 63 S HN 1.873 nan 8.310 nan 0.000 0.496 64 G N 1.000 109.822 108.800 0.036 0.000 2.176 64 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 64 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 64 G C -0.143 174.779 174.900 0.037 0.000 0.979 64 G CA 0.199 45.324 45.100 0.041 0.000 0.641 64 G HN 0.787 nan 8.290 nan 0.000 0.530 65 Q N 0.785 120.604 119.800 0.031 0.000 2.313 65 Q HA 0.438 4.778 4.340 -0.000 0.000 0.266 65 Q C 0.684 176.707 176.000 0.038 0.000 0.989 65 Q CA -0.534 55.284 55.803 0.026 0.000 0.890 65 Q CB 0.374 29.124 28.738 0.019 0.000 1.200 65 Q HN 0.475 nan 8.270 nan 0.000 0.396 66 R N 4.037 124.559 120.500 0.036 0.000 2.489 66 R HA 0.050 4.390 4.340 -0.000 0.000 0.287 66 R C 0.500 176.840 176.300 0.067 0.000 1.053 66 R CA 0.138 56.276 56.100 0.063 0.000 1.036 66 R CB 0.473 30.808 30.300 0.058 0.000 0.966 66 R HN 0.741 nan 8.270 nan 0.000 0.432 67 L N 2.598 123.882 121.223 0.102 0.000 2.556 67 L HA 0.210 4.550 4.340 -0.000 0.000 0.226 67 L C -0.167 176.816 176.870 0.188 0.000 1.089 67 L CA 0.096 55.002 54.840 0.110 0.000 0.864 67 L CB 0.253 42.369 42.059 0.096 0.000 1.067 67 L HN 0.559 nan 8.230 nan 0.000 0.477 68 Y N -0.160 120.172 120.300 0.054 0.000 2.521 68 Y HA 0.525 5.075 4.550 0.000 0.000 0.332 68 Y C -1.263 174.707 175.900 0.117 0.000 1.121 68 Y CA -1.068 57.071 58.100 0.064 0.000 1.037 68 Y CB 1.193 39.675 38.460 0.037 0.000 1.330 68 Y HN -0.100 nan 8.280 nan 0.000 0.452 69 H N 4.122 122.888 119.070 -0.507 0.000 3.064 69 H HA 0.320 4.876 4.556 -0.000 0.000 0.352 69 H C 0.076 175.089 175.328 -0.524 0.000 1.260 69 H CA 0.141 56.004 56.048 -0.309 0.000 1.160 69 H CB 2.209 31.868 29.762 -0.172 0.000 1.879 69 H HN 0.691 nan 8.280 nan 0.000 0.544 70 V N 0.832 120.517 119.914 -0.381 0.000 2.626 70 V HA 0.035 4.155 4.120 -0.000 0.000 0.252 70 V C 0.411 176.484 176.094 -0.035 0.000 1.067 70 V CA 1.262 63.447 62.300 -0.192 0.000 1.081 70 V CB -0.546 31.209 31.823 -0.114 0.000 0.686 70 V HN 0.483 nan 8.190 nan 0.000 0.468 71 N N 1.511 120.341 118.700 0.217 0.000 2.485 71 N HA 0.331 5.071 4.740 -0.000 0.000 0.243 71 N C -2.195 173.298 175.510 -0.027 0.000 0.987 71 N CA -1.475 51.616 53.050 0.069 0.000 0.940 71 N CB 1.846 40.359 38.487 0.044 0.000 1.122 71 N HN 0.129 nan 8.380 nan 0.000 0.509 72 P HA -0.209 nan 4.420 nan 0.000 0.218 72 P C 0.452 177.697 177.300 -0.091 0.000 1.152 72 P CA 1.219 64.265 63.100 -0.089 0.000 0.857 72 P CB 0.273 31.932 31.700 -0.068 0.000 0.787 73 D N -1.011 119.334 120.400 -0.092 0.000 2.311 73 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 73 D C 1.530 177.746 176.300 -0.140 0.000 0.972 73 D CA 0.883 54.823 54.000 -0.099 0.000 0.887 73 D CB -0.295 40.452 40.800 -0.088 0.000 0.915 73 D HN 0.305 nan 8.370 nan 0.000 0.497 74 E N -0.050 120.019 120.200 -0.219 0.000 2.442 74 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 74 E C 0.602 177.095 176.600 -0.179 0.000 1.030 74 E CA -0.167 56.050 56.400 -0.306 0.000 0.869 74 E CB 0.420 29.659 29.700 -0.768 0.000 0.857 74 E HN 0.272 nan 8.360 nan 0.000 0.505 75 I N 0.704 121.208 120.570 -0.111 0.000 2.588 75 I HA 0.133 4.303 4.170 -0.000 0.000 0.283 75 I C 1.625 177.718 176.117 -0.039 0.000 1.119 75 I CA 1.018 62.289 61.300 -0.049 0.000 1.419 75 I CB 0.608 38.586 38.000 -0.035 0.000 1.394 75 I HN 0.238 nan 8.210 nan 0.000 0.562 76 G N 4.135 112.925 108.800 -0.017 0.000 2.195 76 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 76 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 76 G C 0.480 175.368 174.900 -0.021 0.000 0.984 76 G CA -0.230 44.861 45.100 -0.014 0.000 0.633 76 G HN 0.525 nan 8.290 nan 0.000 0.525 77 K N 0.538 120.916 120.400 -0.037 0.000 2.123 77 K HA 0.623 4.943 4.320 -0.000 0.000 0.248 77 K C 0.234 176.818 176.600 -0.026 0.000 0.969 77 K CA -0.128 56.134 56.287 -0.041 0.000 0.882 77 K CB 1.657 34.114 32.500 -0.072 0.000 1.080 77 K HN 0.132 nan 8.250 nan 0.000 0.441 78 S N 1.246 116.935 115.700 -0.019 0.000 2.580 78 S HA 0.221 4.691 4.470 -0.000 0.000 0.274 78 S C -0.002 174.597 174.600 -0.001 0.000 1.329 78 S CA -0.593 57.605 58.200 -0.003 0.000 1.036 78 S CB 0.306 63.506 63.200 0.001 0.000 0.919 78 S HN 0.408 nan 8.310 nan 0.000 0.515 79 M N 4.318 123.930 119.600 0.019 0.000 2.264 79 M HA 0.202 4.682 4.480 -0.000 0.000 0.340 79 M C 0.502 176.819 176.300 0.029 0.000 1.420 79 M CA -0.042 55.277 55.300 0.031 0.000 1.254 79 M CB 0.566 33.200 32.600 0.056 0.000 1.575 79 M HN 0.651 nan 8.290 nan 0.000 0.452 80 E N 1.986 122.196 120.200 0.018 0.000 2.465 80 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 80 E C 1.656 178.272 176.600 0.026 0.000 1.028 80 E CA 0.007 56.418 56.400 0.018 0.000 0.899 80 E CB 0.557 30.260 29.700 0.006 0.000 1.032 80 E HN 0.959 nan 8.360 nan 0.000 0.468 81 G N 0.918 109.741 108.800 0.038 0.000 2.471 81 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 81 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 81 G C 1.269 176.200 174.900 0.052 0.000 1.125 81 G CA 0.675 45.803 45.100 0.047 0.000 0.775 81 G HN 0.414 nan 8.290 nan 0.000 0.548 82 G N 0.584 109.416 108.800 0.053 0.000 2.176 82 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 82 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 82 G C 0.660 175.598 174.900 0.063 0.000 0.979 82 G CA 0.834 45.964 45.100 0.049 0.000 0.641 82 G HN 0.800 nan 8.290 nan 0.000 0.530 83 D N -0.430 120.028 120.400 0.096 0.000 2.501 83 D HA 0.387 5.027 4.640 -0.000 0.000 0.226 83 D C 1.206 177.642 176.300 0.227 0.000 1.198 83 D CA 0.525 54.609 54.000 0.140 0.000 0.830 83 D CB -0.031 40.867 40.800 0.164 0.000 1.014 83 D HN 0.150 nan 8.370 nan 0.000 0.496 84 S N 0.062 115.865 115.700 0.172 0.000 2.523 84 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 84 S C 0.948 175.654 174.600 0.176 0.000 0.996 84 S CA -0.266 58.053 58.200 0.200 0.000 0.921 84 S CB 0.484 63.761 63.200 0.127 0.000 0.829 84 S HN 0.079 nan 8.310 nan 0.000 0.495 85 D N 2.293 122.761 120.400 0.113 0.000 2.144 85 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 85 D C 1.892 178.236 176.300 0.072 0.000 0.984 85 D CA 0.991 55.035 54.000 0.072 0.000 0.834 85 D CB -0.023 40.796 40.800 0.032 0.000 0.955 85 D HN 0.208 nan 8.370 nan 0.000 0.465 86 E N 0.167 120.395 120.200 0.048 0.000 2.204 86 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 86 E C 1.933 178.643 176.600 0.184 0.000 0.989 86 E CA 0.654 57.062 56.400 0.012 0.000 0.824 86 E CB -0.172 29.368 29.700 -0.268 0.000 0.756 86 E HN 0.272 nan 8.360 nan 0.000 0.477 87 A N 0.804 123.831 122.820 0.344 0.000 1.878 87 A HA -0.001 4.318 4.320 -0.000 0.000 0.213 87 A C 2.325 179.988 177.584 0.131 0.000 1.192 87 A CA 0.561 52.752 52.037 0.257 0.000 0.619 87 A CB -0.538 18.574 19.000 0.186 0.000 0.837 87 A HN 0.156 nan 8.150 nan 0.000 0.446 88 L N -0.651 120.640 121.223 0.114 0.000 2.093 88 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 88 L C 2.288 179.192 176.870 0.058 0.000 1.085 88 L CA 1.131 56.015 54.840 0.073 0.000 0.755 88 L CB -0.319 41.780 42.059 0.066 0.000 0.904 88 L HN 0.378 nan 8.230 nan 0.000 0.435 89 I N -1.069 119.535 120.570 0.057 0.000 2.810 89 I HA -0.063 4.107 4.170 -0.000 0.000 0.262 89 I C 1.289 177.429 176.117 0.038 0.000 1.131 89 I CA 0.553 61.876 61.300 0.040 0.000 1.453 89 I CB 0.008 38.026 38.000 0.030 0.000 1.161 89 I HN 0.209 nan 8.210 nan 0.000 0.444 90 N N 1.031 119.758 118.700 0.046 0.000 2.203 90 N HA 0.249 4.989 4.740 -0.000 0.000 0.207 90 N C 0.729 176.273 175.510 0.055 0.000 1.130 90 N CA 0.661 53.735 53.050 0.040 0.000 0.861 90 N CB 1.072 39.573 38.487 0.024 0.000 1.005 90 N HN 0.203 nan 8.380 nan 0.000 0.507 91 A N 0.462 123.324 122.820 0.070 0.000 2.832 91 A HA -0.226 4.094 4.320 -0.000 0.000 0.280 91 A C 0.095 177.735 177.584 0.094 0.000 1.464 91 A CA 1.074 53.154 52.037 0.072 0.000 0.804 91 A CB -1.625 17.403 19.000 0.047 0.000 1.020 91 A HN 0.085 nan 8.150 nan 0.000 0.563 92 K N 0.243 120.733 120.400 0.150 0.000 2.098 92 K HA 0.665 4.985 4.320 -0.000 0.000 0.261 92 K C 0.030 176.799 176.600 0.281 0.000 0.987 92 K CA -0.224 56.185 56.287 0.204 0.000 0.916 92 K CB 1.348 33.970 32.500 0.204 0.000 1.039 92 K HN 0.317 nan 8.250 nan 0.000 0.455 93 S N 1.345 117.177 115.700 0.221 0.000 2.473 93 S HA 0.688 5.158 4.470 -0.000 0.000 0.307 93 S C -1.121 173.579 174.600 0.166 0.000 1.094 93 S CA -0.764 57.474 58.200 0.063 0.000 1.070 93 S CB 0.504 63.711 63.200 0.010 0.000 1.019 93 S HN 0.562 nan 8.310 nan 0.000 0.480 94 Y N -1.042 119.269 120.300 0.019 0.000 2.750 94 Y HA 0.708 5.258 4.550 -0.000 0.000 0.335 94 Y C -1.512 174.400 175.900 0.020 0.000 1.252 94 Y CA -1.464 56.648 58.100 0.020 0.000 1.064 94 Y CB 0.304 38.779 38.460 0.026 0.000 1.321 94 Y HN 0.264 nan 8.280 nan 0.000 0.451 95 V N 2.572 122.605 119.914 0.198 0.000 2.427 95 V HA 0.739 4.859 4.120 -0.000 0.000 0.286 95 V C -0.169 176.068 176.094 0.239 0.000 1.034 95 V CA 0.099 62.472 62.300 0.123 0.000 0.893 95 V CB 1.072 32.938 31.823 0.071 0.000 0.982 95 V HN 0.994 nan 8.190 nan 0.000 0.452 96 S N 3.756 119.576 115.700 0.201 0.000 2.704 96 S HA 0.851 5.321 4.470 -0.000 0.000 0.296 96 S C -1.049 173.641 174.600 0.150 0.000 1.138 96 S CA -0.838 57.491 58.200 0.215 0.000 0.875 96 S CB 2.134 65.516 63.200 0.303 0.000 1.151 96 S HN 0.752 nan 8.310 nan 0.000 0.500 97 V N 0.663 120.659 119.914 0.137 0.000 2.686 97 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 97 V C -0.965 175.199 176.094 0.117 0.000 1.065 97 V CA -0.407 61.968 62.300 0.125 0.000 0.894 97 V CB 1.682 33.575 31.823 0.116 0.000 1.004 97 V HN 1.105 nan 8.190 nan 0.000 0.424 98 R N 4.028 124.601 120.500 0.121 0.000 2.664 98 R HA 0.384 4.724 4.340 -0.000 0.000 0.266 98 R C -1.572 174.789 176.300 0.101 0.000 1.046 98 R CA -0.856 55.306 56.100 0.103 0.000 0.885 98 R CB 1.848 32.210 30.300 0.103 0.000 1.254 98 R HN 0.729 nan 8.270 nan 0.000 0.465 99 K N 1.818 122.264 120.400 0.077 0.000 2.231 99 K HA 0.330 4.650 4.320 -0.000 0.000 0.275 99 K C -0.239 176.389 176.600 0.048 0.000 1.105 99 K CA -0.218 56.108 56.287 0.065 0.000 0.931 99 K CB 0.842 33.374 32.500 0.053 0.000 1.296 99 K HN 0.687 nan 8.250 nan 0.000 0.446 100 G N 0.654 109.480 108.800 0.044 0.000 2.531 100 G HA2 0.016 3.976 3.960 -0.000 0.000 0.281 100 G HA3 0.016 3.976 3.960 -0.000 0.000 0.281 100 G C 0.852 175.747 174.900 -0.008 0.000 1.382 100 G CA -0.168 44.939 45.100 0.012 0.000 1.045 100 G HN 0.614 nan 8.290 nan 0.000 0.533 101 S N -0.998 114.684 115.700 -0.030 0.000 2.402 101 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 101 S C 1.998 176.582 174.600 -0.027 0.000 1.030 101 S CA 1.259 59.440 58.200 -0.033 0.000 1.003 101 S CB -0.372 62.794 63.200 -0.055 0.000 0.813 101 S HN 0.340 nan 8.310 nan 0.000 0.477 102 L N 1.452 122.643 121.223 -0.054 0.000 2.591 102 L HA 0.375 4.715 4.340 -0.000 0.000 0.228 102 L C 1.276 178.163 176.870 0.028 0.000 1.133 102 L CA 0.151 54.969 54.840 -0.036 0.000 0.880 102 L CB -0.979 40.996 42.059 -0.140 0.000 1.033 102 L HN 0.669 nan 8.230 nan 0.000 0.450 103 G N -0.439 108.381 108.800 0.033 0.000 2.619 103 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 103 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 103 G C -0.413 174.537 174.900 0.084 0.000 1.256 103 G CA -0.463 44.670 45.100 0.056 0.000 0.826 103 G HN -0.030 nan 8.290 nan 0.000 0.619 104 S N -0.089 115.658 115.700 0.079 0.000 2.546 104 S HA 0.512 4.982 4.470 -0.000 0.000 0.290 104 S C 0.776 175.445 174.600 0.115 0.000 1.262 104 S CA 1.041 59.297 58.200 0.093 0.000 1.083 104 S CB -0.565 62.685 63.200 0.083 0.000 0.859 104 S HN 2.168 nan 8.310 nan 0.000 0.495 105 S N 5.161 120.948 115.700 0.144 0.000 2.564 105 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 105 S C -0.868 173.820 174.600 0.147 0.000 1.124 105 S CA -1.080 57.218 58.200 0.164 0.000 0.869 105 S CB 0.984 64.356 63.200 0.287 0.000 1.105 105 S HN 0.632 nan 8.310 nan 0.000 0.472 106 L N 1.859 123.154 121.223 0.120 0.000 2.292 106 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 106 L C -0.370 176.553 176.870 0.088 0.000 1.065 106 L CA -0.546 54.356 54.840 0.104 0.000 0.806 106 L CB 1.016 43.118 42.059 0.072 0.000 1.175 106 L HN 0.722 nan 8.230 nan 0.000 0.431 107 R N 2.160 122.709 120.500 0.081 0.000 2.599 107 R HA 0.564 4.904 4.340 -0.000 0.000 0.295 107 R C -0.195 176.101 176.300 -0.006 0.000 0.963 107 R CA -0.529 55.596 56.100 0.041 0.000 0.883 107 R CB 1.790 32.142 30.300 0.088 0.000 1.171 107 R HN 0.645 nan 8.270 nan 0.000 0.450 108 G N 2.221 110.994 108.800 -0.045 0.000 2.335 108 G HA2 0.468 4.428 3.960 -0.000 0.000 0.316 108 G HA3 0.468 4.428 3.960 -0.000 0.000 0.316 108 G C -0.781 174.020 174.900 -0.166 0.000 1.129 108 G CA -0.571 44.471 45.100 -0.096 0.000 0.899 108 G HN 0.284 nan 8.290 nan 0.000 0.448 109 K N 1.105 121.300 120.400 -0.341 0.000 2.316 109 K HA 0.695 5.015 4.320 -0.000 0.000 0.251 109 K C -1.084 175.286 176.600 -0.384 0.000 0.934 109 K CA -0.784 55.260 56.287 -0.405 0.000 0.802 109 K CB 2.423 34.522 32.500 -0.668 0.000 1.171 109 K HN 0.454 nan 8.250 nan 0.000 0.426 110 S N 2.154 117.735 115.700 -0.198 0.000 2.533 110 S HA 0.508 4.978 4.470 -0.000 0.000 0.271 110 S C -2.877 171.693 174.600 -0.049 0.000 1.143 110 S CA -1.306 56.828 58.200 -0.110 0.000 0.891 110 S CB 1.661 64.817 63.200 -0.075 0.000 1.105 110 S HN 0.343 nan 8.310 nan 0.000 0.468 111 P HA 0.406 nan 4.420 nan 0.000 0.277 111 P C -0.911 176.391 177.300 0.004 0.000 1.240 111 P CA -0.441 62.666 63.100 0.012 0.000 0.798 111 P CB 0.576 32.296 31.700 0.033 0.000 0.979 112 I N 1.975 122.549 120.570 0.007 0.000 2.359 112 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 112 I C 0.663 176.784 176.117 0.008 0.000 0.987 112 I CA -0.317 60.985 61.300 0.003 0.000 1.225 112 I CB 0.987 38.988 38.000 0.002 0.000 1.366 112 I HN 0.247 nan 8.210 nan 0.000 0.466 113 Q N 4.086 123.889 119.800 0.006 0.000 2.394 113 Q HA 0.309 4.649 4.340 -0.000 0.000 0.273 113 Q C -1.150 174.853 176.000 0.005 0.000 1.089 113 Q CA -1.025 54.783 55.803 0.008 0.000 0.812 113 Q CB 2.617 31.361 28.738 0.010 0.000 1.353 113 Q HN 0.653 nan 8.270 nan 0.000 0.438 114 D N 0.200 120.604 120.400 0.006 0.000 2.478 114 D HA 0.246 4.886 4.640 -0.000 0.000 0.274 114 D C 0.620 176.922 176.300 0.004 0.000 1.234 114 D CA -0.258 53.745 54.000 0.004 0.000 1.069 114 D CB 0.313 41.116 40.800 0.005 0.000 1.113 114 D HN 0.514 nan 8.370 nan 0.000 0.571 115 A N -0.941 121.880 122.820 0.003 0.000 2.070 115 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 115 A C 1.900 179.487 177.584 0.004 0.000 1.159 115 A CA 2.133 54.171 52.037 0.002 0.000 0.656 115 A CB -1.305 17.696 19.000 0.001 0.000 0.800 115 A HN 0.725 nan 8.150 nan 0.000 0.453 116 T N -4.912 109.644 114.554 0.005 0.000 3.144 116 T HA 0.414 4.764 4.350 -0.000 0.000 0.249 116 T C 1.318 176.022 174.700 0.007 0.000 1.089 116 T CA 1.017 63.120 62.100 0.006 0.000 0.989 116 T CB 0.063 68.935 68.868 0.006 0.000 0.992 116 T HN 1.643 nan 8.240 nan 0.000 0.540 117 G N 1.433 110.238 108.800 0.008 0.000 2.176 117 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 117 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 117 G C -0.012 174.895 174.900 0.013 0.000 0.979 117 G CA 0.169 45.275 45.100 0.010 0.000 0.641 117 G HN 0.839 nan 8.290 nan 0.000 0.530 118 K N 0.983 121.389 120.400 0.012 0.000 2.401 118 K HA 0.436 4.756 4.320 -0.000 0.000 0.278 118 K C 0.717 177.327 176.600 0.015 0.000 1.018 118 K CA -0.423 55.872 56.287 0.013 0.000 0.981 118 K CB 0.571 33.078 32.500 0.012 0.000 0.933 118 K HN 0.041 nan 8.250 nan 0.000 0.477 119 V N 7.265 127.191 119.914 0.019 0.000 2.521 119 V HA 0.010 4.130 4.120 -0.000 0.000 0.286 119 V C 1.080 177.186 176.094 0.020 0.000 1.034 119 V CA 0.203 62.516 62.300 0.022 0.000 1.045 119 V CB 0.417 32.258 31.823 0.030 0.000 0.974 119 V HN 0.798 nan 8.190 nan 0.000 0.480 120 I N 1.672 122.253 120.570 0.018 0.000 4.154 120 I HA 0.746 4.916 4.170 -0.000 0.000 0.334 120 I C 0.650 176.779 176.117 0.020 0.000 1.371 120 I CA 0.207 61.518 61.300 0.017 0.000 1.110 120 I CB 0.563 38.571 38.000 0.013 0.000 1.085 120 I HN 0.667 nan 8.210 nan 0.000 0.398 121 G N 1.477 110.290 108.800 0.023 0.000 2.325 121 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 121 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 121 G C -2.131 172.785 174.900 0.027 0.000 1.274 121 G CA -0.391 44.725 45.100 0.027 0.000 0.857 121 G HN 0.168 nan 8.290 nan 0.000 0.499 122 I N -0.615 119.972 120.570 0.028 0.000 2.841 122 I HA 0.656 4.826 4.170 -0.000 0.000 0.298 122 I C -1.356 174.771 176.117 0.017 0.000 1.304 122 I CA -1.008 60.305 61.300 0.021 0.000 1.019 122 I CB 2.185 40.207 38.000 0.036 0.000 1.282 122 I HN 0.459 nan 8.210 nan 0.000 0.432 123 V N 5.225 125.135 119.914 -0.006 0.000 2.495 123 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 123 V C -0.326 175.757 176.094 -0.018 0.000 1.031 123 V CA -0.451 61.844 62.300 -0.008 0.000 0.871 123 V CB 1.755 33.560 31.823 -0.031 0.000 0.988 123 V HN 0.703 nan 8.190 nan 0.000 0.432 124 S N 3.829 119.542 115.700 0.021 0.000 2.605 124 S HA 0.692 5.162 4.470 -0.000 0.000 0.308 124 S C -1.022 173.586 174.600 0.013 0.000 1.113 124 S CA -0.434 57.782 58.200 0.027 0.000 1.049 124 S CB 1.406 64.672 63.200 0.110 0.000 1.001 124 S HN 0.464 nan 8.310 nan 0.000 0.480 125 V N 4.750 124.620 119.914 -0.073 0.000 2.357 125 V HA 0.748 4.867 4.120 -0.000 0.000 0.284 125 V C 0.822 176.733 176.094 -0.305 0.000 1.018 125 V CA -0.306 61.887 62.300 -0.178 0.000 0.841 125 V CB 1.231 32.997 31.823 -0.095 0.000 0.991 125 V HN 0.943 nan 8.190 nan 0.000 0.437 126 G N 3.427 111.726 108.800 -0.834 0.000 2.448 126 G HA2 0.667 4.627 3.960 -0.000 0.000 0.324 126 G HA3 0.667 4.627 3.960 -0.000 0.000 0.324 126 G C -1.871 172.541 174.900 -0.814 0.000 1.203 126 G CA -0.423 44.081 45.100 -0.993 0.000 0.954 126 G HN 0.457 nan 8.290 nan 0.000 0.480 127 Y N 0.743 120.824 120.300 -0.365 0.000 2.326 127 Y HA 0.372 4.922 4.550 0.000 0.000 0.329 127 Y C 0.910 176.752 175.900 -0.097 0.000 0.973 127 Y CA -0.886 57.089 58.100 -0.208 0.000 1.162 127 Y CB 1.922 40.284 38.460 -0.163 0.000 1.147 127 Y HN 0.658 nan 8.280 nan 0.000 0.456 128 T N 0.499 115.094 114.554 0.070 0.000 2.888 128 T HA 0.225 4.575 4.350 -0.000 0.000 0.301 128 T C 1.338 176.056 174.700 0.030 0.000 1.001 128 T CA -0.289 61.863 62.100 0.088 0.000 1.147 128 T CB 0.652 69.570 68.868 0.083 0.000 0.931 128 T HN 0.646 nan 8.240 nan 0.000 0.541 129 I N 1.356 121.935 120.570 0.015 0.000 2.252 129 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 129 I C 2.797 178.899 176.117 -0.025 0.000 1.102 129 I CA 1.333 62.596 61.300 -0.061 0.000 1.385 129 I CB -0.307 37.684 38.000 -0.016 0.000 1.064 129 I HN 0.809 nan 8.210 nan 0.000 0.414 130 E N 0.663 120.878 120.200 0.025 0.000 2.268 130 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 130 E C 1.782 178.388 176.600 0.010 0.000 0.995 130 E CA 0.765 57.193 56.400 0.047 0.000 0.836 130 E CB 0.161 29.891 29.700 0.049 0.000 0.763 130 E HN 0.559 nan 8.360 nan 0.000 0.491 131 Q N -0.118 119.668 119.800 -0.023 0.000 2.360 131 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 131 Q C 0.049 175.976 176.000 -0.122 0.000 0.915 131 Q CA -0.231 55.541 55.803 -0.051 0.000 0.943 131 Q CB 0.467 29.191 28.738 -0.024 0.000 1.064 131 Q HN 0.233 nan 8.270 nan 0.000 0.511 132 L N 1.943 123.041 121.223 -0.207 0.000 2.485 132 L HA 0.018 4.358 4.340 -0.000 0.000 0.275 132 L C 0.500 177.055 176.870 -0.525 0.000 1.207 132 L CA 0.023 54.666 54.840 -0.328 0.000 0.855 132 L CB 0.414 42.228 42.059 -0.408 0.000 1.114 132 L HN 0.038 nan 8.230 nan 0.000 0.485 133 E N 3.545 123.517 120.200 -0.379 0.000 1.996 133 E HA 0.143 4.493 4.350 -0.000 0.000 0.280 133 E C -0.155 176.141 176.600 -0.507 0.000 1.092 133 E CA -0.276 55.910 56.400 -0.358 0.000 0.862 133 E CB 0.212 29.785 29.700 -0.212 0.000 1.066 133 E HN 0.301 nan 8.360 nan 0.000 0.396 134 H N 2.072 121.008 119.070 -0.223 0.000 2.836 134 H HA 0.097 4.653 4.556 -0.000 0.000 0.368 134 H C 0.728 175.816 175.328 -0.400 0.000 1.164 134 H CA 0.520 56.419 56.048 -0.248 0.000 1.425 134 H CB 0.757 30.477 29.762 -0.070 0.000 1.414 134 H HN 0.462 nan 8.280 nan 0.000 0.614 135 H N 0.000 119.170 119.070 0.166 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.103 56.048 0.091 0.000 1.023 135 H CB 0.000 29.804 29.762 0.069 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496