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 3e9n_1_A DATA FIRST_RESID 4 DATA SEQUENCE KIAVVTGATG GMGIEIVKDL SRDHIVYALG RNPEHLAALA EIEGVEPIES DATA SEQUENCE DIVKEVLEEG GVDKLKNLDH VDTLVHAAXX XXXXXXXXGS VAEWHAHLDL DATA SEQUENCE NVIVPAELSR QLLPALRAAS GCVIYINXXX XXXXXXXNTI YAASKHALRG DATA SEQUENCE LADAFRKEEA NNGIRVSTVS PGPTXXXXXX XXXXXXXXXX RPEIYIEPKE DATA SEQUENCE IANAIRFVID AGETTQITNV DVRPR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.652 176.600 0.087 0.000 0.988 4 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 4 K CB 0.000 32.295 32.500 -0.342 0.000 1.064 5 I N 1.611 122.300 120.570 0.198 0.000 2.378 5 I HA 0.493 4.663 4.170 0.001 0.000 0.291 5 I C -0.518 175.768 176.117 0.282 0.000 0.992 5 I CA -0.319 61.139 61.300 0.264 0.000 1.154 5 I CB 1.914 40.044 38.000 0.216 0.000 1.315 5 I HN 0.678 nan 8.210 nan 0.000 0.448 6 A N 6.051 129.003 122.820 0.221 0.000 2.365 6 A HA 0.896 5.216 4.320 0.001 0.000 0.318 6 A C -1.076 176.565 177.584 0.096 0.000 1.091 6 A CA -0.573 51.481 52.037 0.028 0.000 0.763 6 A CB 1.493 20.350 19.000 -0.237 0.000 1.248 6 A HN 0.415 nan 8.150 nan 0.000 0.442 7 V N 2.236 122.152 119.914 0.004 0.000 2.487 7 V HA 0.561 4.681 4.120 0.001 0.000 0.298 7 V C -0.738 175.310 176.094 -0.076 0.000 1.028 7 V CA -0.463 61.843 62.300 0.010 0.000 0.860 7 V CB 1.673 33.474 31.823 -0.037 0.000 0.991 7 V HN 0.679 nan 8.190 nan 0.000 0.427 8 V N 3.778 123.666 119.914 -0.043 0.000 2.482 8 V HA 0.486 4.606 4.120 0.001 0.000 0.295 8 V C 0.291 176.365 176.094 -0.034 0.000 1.026 8 V CA -0.505 61.753 62.300 -0.070 0.000 0.856 8 V CB 2.221 34.005 31.823 -0.064 0.000 1.001 8 V HN 1.013 nan 8.190 nan 0.000 0.424 9 T N 0.594 115.128 114.554 -0.034 0.000 2.874 9 T HA 0.584 4.934 4.350 0.001 0.000 0.281 9 T C 1.093 175.796 174.700 0.005 0.000 0.994 9 T CA 0.331 62.436 62.100 0.008 0.000 1.015 9 T CB 1.469 70.370 68.868 0.055 0.000 1.028 9 T HN 2.025 nan 8.240 nan 0.000 0.523 10 G N 0.248 109.053 108.800 0.009 0.000 2.249 10 G HA2 -0.107 3.853 3.960 0.001 0.000 0.273 10 G HA3 -0.107 3.853 3.960 0.001 0.000 0.273 10 G C 0.934 175.823 174.900 -0.018 0.000 1.036 10 G CA 0.179 45.277 45.100 -0.003 0.000 0.824 10 G HN 1.505 nan 8.290 nan 0.000 0.504 11 A N -0.533 122.279 122.820 -0.013 0.000 2.121 11 A HA 0.242 4.562 4.320 0.001 0.000 0.218 11 A C 2.437 179.998 177.584 -0.039 0.000 1.154 11 A CA 2.487 54.510 52.037 -0.024 0.000 0.679 11 A CB -0.385 18.608 19.000 -0.011 0.000 0.795 11 A HN 1.568 nan 8.150 nan 0.000 0.458 12 T N -3.546 110.991 114.554 -0.027 0.000 3.060 12 T HA 0.375 4.726 4.350 0.001 0.000 0.249 12 T C 1.039 175.662 174.700 -0.128 0.000 1.079 12 T CA 0.451 62.523 62.100 -0.047 0.000 1.013 12 T CB -0.142 68.780 68.868 0.089 0.000 0.975 12 T HN 0.385 nan 8.240 nan 0.000 0.518 13 G N 0.288 109.037 108.800 -0.086 0.000 2.667 13 G HA2 0.434 4.395 3.960 0.001 0.000 0.250 13 G HA3 0.434 4.395 3.960 0.001 0.000 0.250 13 G C 1.174 175.991 174.900 -0.138 0.000 1.212 13 G CA -0.317 44.726 45.100 -0.095 0.000 0.874 13 G HN 0.280 nan 8.290 nan 0.000 0.561 14 G N -0.216 108.512 108.800 -0.120 0.000 2.459 14 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 14 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 14 G C 1.832 176.678 174.900 -0.090 0.000 1.183 14 G CA 1.283 46.313 45.100 -0.116 0.000 0.776 14 G HN 0.517 nan 8.290 nan 0.000 0.552 15 M N 0.604 120.163 119.600 -0.068 0.000 2.067 15 M HA 0.009 4.489 4.480 0.001 0.000 0.260 15 M C 2.913 179.181 176.300 -0.054 0.000 1.069 15 M CA 1.585 56.854 55.300 -0.050 0.000 1.117 15 M CB -0.626 31.953 32.600 -0.035 0.000 1.334 15 M HN 0.286 nan 8.290 nan 0.000 0.407 16 G N 0.506 109.271 108.800 -0.058 0.000 2.440 16 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 16 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 16 G C 1.457 176.318 174.900 -0.066 0.000 1.154 16 G CA 0.885 45.952 45.100 -0.056 0.000 0.767 16 G HN 0.390 nan 8.290 nan 0.000 0.552 17 I N 0.667 121.182 120.570 -0.091 0.000 2.118 17 I HA -0.190 3.980 4.170 0.001 0.000 0.241 17 I C 2.769 178.848 176.117 -0.064 0.000 1.070 17 I CA 1.351 62.596 61.300 -0.092 0.000 1.327 17 I CB -0.133 37.779 38.000 -0.146 0.000 1.034 17 I HN 0.106 nan 8.210 nan 0.000 0.405 18 E N 0.595 120.760 120.200 -0.059 0.000 2.110 18 E HA -0.167 4.183 4.350 0.001 0.000 0.193 18 E C 2.273 178.852 176.600 -0.034 0.000 0.988 18 E CA 1.276 57.652 56.400 -0.040 0.000 0.804 18 E CB -0.261 29.418 29.700 -0.034 0.000 0.745 18 E HN 0.567 nan 8.360 nan 0.000 0.458 19 I N 0.457 121.003 120.570 -0.041 0.000 2.252 19 I HA -0.217 3.954 4.170 0.001 0.000 0.245 19 I C 2.398 178.484 176.117 -0.052 0.000 1.102 19 I CA 0.604 61.877 61.300 -0.044 0.000 1.385 19 I CB -0.214 37.756 38.000 -0.051 0.000 1.064 19 I HN -0.078 nan 8.210 nan 0.000 0.414 20 V N 1.251 121.134 119.914 -0.052 0.000 2.343 20 V HA -0.280 3.840 4.120 0.001 0.000 0.247 20 V C 2.416 178.488 176.094 -0.037 0.000 1.051 20 V CA 1.825 64.095 62.300 -0.050 0.000 1.036 20 V CB -0.710 31.087 31.823 -0.044 0.000 0.654 20 V HN 0.415 nan 8.190 nan 0.000 0.451 21 K N -0.010 120.372 120.400 -0.029 0.000 2.097 21 K HA -0.248 4.072 4.320 0.001 0.000 0.206 21 K C 1.887 178.482 176.600 -0.008 0.000 1.049 21 K CA 1.961 58.237 56.287 -0.018 0.000 0.933 21 K CB -0.327 32.164 32.500 -0.016 0.000 0.717 21 K HN 0.575 nan 8.250 nan 0.000 0.442 22 D N 1.204 121.598 120.400 -0.010 0.000 2.097 22 D HA -0.095 4.545 4.640 0.001 0.000 0.197 22 D C 1.872 178.184 176.300 0.020 0.000 0.984 22 D CA 0.774 54.777 54.000 0.005 0.000 0.826 22 D CB 0.068 40.870 40.800 0.004 0.000 0.973 22 D HN 0.033 nan 8.370 nan 0.000 0.460 23 L N 0.454 121.672 121.223 -0.008 0.000 2.275 23 L HA -0.074 4.266 4.340 0.001 0.000 0.215 23 L C 2.357 179.286 176.870 0.099 0.000 1.119 23 L CA 1.015 55.855 54.840 -0.000 0.000 0.790 23 L CB -0.554 41.382 42.059 -0.205 0.000 0.919 23 L HN 0.197 nan 8.230 nan 0.000 0.443 24 S N -0.374 115.349 115.700 0.039 0.000 2.515 24 S HA -0.125 4.345 4.470 0.001 0.000 0.231 24 S C 1.910 176.538 174.600 0.047 0.000 0.987 24 S CA 0.303 58.525 58.200 0.036 0.000 0.936 24 S CB -0.214 62.986 63.200 -0.001 0.000 0.766 24 S HN 0.390 nan 8.310 nan 0.000 0.528 25 R N 2.027 122.561 120.500 0.057 0.000 2.096 25 R HA -0.046 4.294 4.340 0.001 0.000 0.235 25 R C 0.939 177.262 176.300 0.038 0.000 1.127 25 R CA 1.628 57.753 56.100 0.042 0.000 0.968 25 R CB -0.261 30.063 30.300 0.040 0.000 0.861 25 R HN 0.726 nan 8.270 nan 0.000 0.440 26 D N -2.331 118.114 120.400 0.075 0.000 2.562 26 D HA 0.072 4.712 4.640 0.001 0.000 0.246 26 D C -0.579 175.643 176.300 -0.130 0.000 1.347 26 D CA -0.311 53.671 54.000 -0.029 0.000 0.800 26 D CB -0.174 40.578 40.800 -0.079 0.000 1.111 26 D HN 0.127 nan 8.370 nan 0.000 0.508 27 H N -0.355 118.709 119.070 -0.010 0.000 2.851 27 H HA 0.546 5.102 4.556 0.000 0.000 0.372 27 H C -0.478 174.835 175.328 -0.024 0.000 1.158 27 H CA -0.663 55.382 56.048 -0.005 0.000 1.159 27 H CB 1.854 31.618 29.762 0.004 0.000 1.757 27 H HN -0.167 nan 8.280 nan 0.000 0.546 28 I N 2.207 122.836 120.570 0.098 0.000 2.517 28 I HA 0.081 4.251 4.170 0.001 0.000 0.285 28 I C -0.345 175.757 176.117 -0.026 0.000 1.106 28 I CA 0.089 61.383 61.300 -0.010 0.000 1.402 28 I CB 0.261 38.245 38.000 -0.027 0.000 1.399 28 I HN 0.210 nan 8.210 nan 0.000 0.535 29 V N 7.976 127.814 119.914 -0.127 0.000 2.347 29 V HA 0.226 4.346 4.120 0.001 0.000 0.280 29 V C -0.559 175.396 176.094 -0.232 0.000 1.021 29 V CA -0.706 61.536 62.300 -0.097 0.000 0.847 29 V CB 0.658 32.439 31.823 -0.071 0.000 0.990 29 V HN 0.378 nan 8.190 nan 0.000 0.444 30 Y N 3.213 123.504 120.300 -0.015 0.000 2.539 30 Y HA 0.520 5.071 4.550 0.000 0.000 0.352 30 Y C 0.791 176.675 175.900 -0.027 0.000 1.004 30 Y CA -0.324 57.767 58.100 -0.015 0.000 1.278 30 Y CB 0.815 39.269 38.460 -0.011 0.000 1.136 30 Y HN 0.676 nan 8.280 nan 0.000 0.528 31 A N 5.564 128.419 122.820 0.059 0.000 2.444 31 A HA 0.553 4.874 4.320 0.001 0.000 0.332 31 A C -0.878 176.731 177.584 0.040 0.000 1.430 31 A CA -0.647 51.407 52.037 0.027 0.000 0.975 31 A CB -0.320 18.675 19.000 -0.008 0.000 1.147 31 A HN 0.674 nan 8.150 nan 0.000 0.524 32 L N 2.480 123.728 121.223 0.042 0.000 2.281 32 L HA 0.650 4.991 4.340 0.001 0.000 0.285 32 L C 0.864 177.749 176.870 0.025 0.000 1.074 32 L CA 0.876 55.738 54.840 0.038 0.000 0.817 32 L CB 1.249 43.330 42.059 0.037 0.000 1.168 32 L HN 0.758 nan 8.230 nan 0.000 0.434 33 G N 0.949 109.765 108.800 0.027 0.000 2.649 33 G HA2 0.606 4.566 3.960 0.001 0.000 0.290 33 G HA3 0.606 4.566 3.960 0.001 0.000 0.290 33 G C -0.141 174.775 174.900 0.028 0.000 1.426 33 G CA 0.020 45.136 45.100 0.026 0.000 0.794 33 G HN 0.464 nan 8.290 nan 0.000 0.483 34 R N -0.535 119.984 120.500 0.030 0.000 2.191 34 R HA 0.332 4.672 4.340 0.001 0.000 0.196 34 R C 0.909 177.228 176.300 0.032 0.000 0.991 34 R CA 0.873 56.988 56.100 0.025 0.000 1.075 34 R CB -0.648 29.663 30.300 0.019 0.000 1.040 34 R HN 0.597 nan 8.270 nan 0.000 0.526 35 N N 1.525 120.260 118.700 0.059 0.000 2.401 35 N HA 0.100 4.840 4.740 0.001 0.000 0.255 35 N C -2.076 173.450 175.510 0.028 0.000 1.110 35 N CA -1.832 51.252 53.050 0.056 0.000 0.949 35 N CB 1.937 40.512 38.487 0.147 0.000 1.110 35 N HN -0.011 nan 8.380 nan 0.000 0.490 36 P HA -0.005 nan 4.420 nan 0.000 0.220 36 P C 0.995 178.274 177.300 -0.036 0.000 1.152 36 P CA 1.201 64.291 63.100 -0.015 0.000 0.812 36 P CB 0.307 31.995 31.700 -0.020 0.000 0.792 37 E N -0.560 119.583 120.200 -0.095 0.000 2.152 37 E HA -0.213 4.137 4.350 0.001 0.000 0.192 37 E C 1.869 178.404 176.600 -0.109 0.000 0.983 37 E CA 1.103 57.423 56.400 -0.133 0.000 0.818 37 E CB -1.677 27.896 29.700 -0.211 0.000 0.758 37 E HN 0.394 nan 8.360 nan 0.000 0.467 38 H N -0.175 118.888 119.070 -0.011 0.000 2.428 38 H HA 0.183 4.739 4.556 0.000 0.000 0.296 38 H C 2.342 177.663 175.328 -0.012 0.000 1.062 38 H CA 1.036 57.076 56.048 -0.012 0.000 1.350 38 H CB -0.006 29.748 29.762 -0.013 0.000 1.403 38 H HN 0.299 nan 8.280 nan 0.000 0.533 39 L N -0.011 121.273 121.223 0.103 0.000 2.027 39 L HA -0.134 4.206 4.340 0.001 0.000 0.206 39 L C 2.818 179.705 176.870 0.029 0.000 1.074 39 L CA 0.993 55.865 54.840 0.053 0.000 0.745 39 L CB -0.483 41.597 42.059 0.036 0.000 0.898 39 L HN 0.204 nan 8.230 nan 0.000 0.433 40 A N 0.099 122.929 122.820 0.017 0.000 1.858 40 A HA -0.214 4.106 4.320 0.001 0.000 0.216 40 A C 2.537 180.128 177.584 0.012 0.000 1.190 40 A CA 1.863 53.903 52.037 0.005 0.000 0.617 40 A CB -0.839 18.157 19.000 -0.007 0.000 0.827 40 A HN 0.412 nan 8.150 nan 0.000 0.443 41 A N -0.297 122.538 122.820 0.025 0.000 1.917 41 A HA -0.136 4.184 4.320 0.001 0.000 0.219 41 A C 2.204 179.805 177.584 0.029 0.000 1.182 41 A CA 1.707 53.765 52.037 0.036 0.000 0.633 41 A CB -0.710 18.335 19.000 0.076 0.000 0.819 41 A HN 0.497 nan 8.150 nan 0.000 0.448 42 L N -0.913 120.330 121.223 0.033 0.000 2.046 42 L HA -0.199 4.141 4.340 0.001 0.000 0.208 42 L C 2.966 179.832 176.870 -0.006 0.000 1.077 42 L CA 1.076 55.922 54.840 0.011 0.000 0.747 42 L CB -0.492 41.573 42.059 0.009 0.000 0.896 42 L HN 0.436 nan 8.230 nan 0.000 0.432 43 A N -0.038 122.778 122.820 -0.006 0.000 2.225 43 A HA -0.142 4.178 4.320 0.001 0.000 0.215 43 A C 2.247 179.821 177.584 -0.015 0.000 1.164 43 A CA 1.517 53.543 52.037 -0.017 0.000 0.710 43 A CB -0.704 18.288 19.000 -0.014 0.000 0.780 43 A HN 0.500 nan 8.150 nan 0.000 0.473 44 E N -0.199 119.996 120.200 -0.008 0.000 2.418 44 E HA 0.190 4.540 4.350 0.001 0.000 0.197 44 E C 0.573 177.167 176.600 -0.011 0.000 1.026 44 E CA 0.637 57.032 56.400 -0.008 0.000 0.862 44 E CB -0.671 29.028 29.700 -0.002 0.000 0.799 44 E HN 0.749 nan 8.360 nan 0.000 0.518 45 I N 1.354 121.915 120.570 -0.015 0.000 2.395 45 I HA 0.449 4.619 4.170 0.001 0.000 0.289 45 I C 0.861 176.963 176.117 -0.026 0.000 1.023 45 I CA -0.421 60.869 61.300 -0.018 0.000 1.350 45 I CB 1.646 39.635 38.000 -0.018 0.000 1.409 45 I HN 0.332 nan 8.210 nan 0.000 0.507 46 E N 4.359 124.545 120.200 -0.022 0.000 2.324 46 E HA 0.427 4.778 4.350 0.001 0.000 0.271 46 E C 1.032 177.611 176.600 -0.035 0.000 1.028 46 E CA 0.035 56.419 56.400 -0.026 0.000 0.890 46 E CB 0.497 30.186 29.700 -0.019 0.000 1.004 46 E HN 1.087 nan 8.360 nan 0.000 0.431 47 G N 0.884 109.653 108.800 -0.051 0.000 2.141 47 G HA2 -0.180 3.780 3.960 0.001 0.000 0.242 47 G HA3 -0.180 3.780 3.960 0.001 0.000 0.242 47 G C 0.344 175.176 174.900 -0.114 0.000 0.982 47 G CA 0.108 45.165 45.100 -0.073 0.000 0.662 47 G HN 1.284 nan 8.290 nan 0.000 0.527 48 V N 0.943 120.796 119.914 -0.102 0.000 2.383 48 V HA 0.691 4.812 4.120 0.001 0.000 0.275 48 V C 0.530 176.530 176.094 -0.157 0.000 1.036 48 V CA 0.426 62.651 62.300 -0.125 0.000 0.889 48 V CB 1.168 32.946 31.823 -0.074 0.000 0.985 48 V HN 0.748 nan 8.190 nan 0.000 0.459 49 E N 7.752 127.794 120.200 -0.262 0.000 2.028 49 E HA 0.511 4.862 4.350 0.001 0.000 0.266 49 E C -2.668 173.875 176.600 -0.096 0.000 0.962 49 E CA -2.056 54.206 56.400 -0.230 0.000 0.784 49 E CB 0.912 30.332 29.700 -0.468 0.000 1.114 49 E HN 0.588 nan 8.360 nan 0.000 0.414 50 P HA 0.349 nan 4.420 nan 0.000 0.276 50 P C -0.478 176.844 177.300 0.037 0.000 1.230 50 P CA -0.127 62.976 63.100 0.005 0.000 0.776 50 P CB 0.709 32.411 31.700 0.003 0.000 0.888 51 I N 0.878 121.479 120.570 0.051 0.000 2.448 51 I HA 0.297 4.467 4.170 0.001 0.000 0.281 51 I C 0.804 176.945 176.117 0.041 0.000 1.027 51 I CA -0.761 60.574 61.300 0.059 0.000 1.111 51 I CB 1.486 39.536 38.000 0.085 0.000 1.236 51 I HN 0.268 nan 8.210 nan 0.000 0.452 52 E N 4.073 124.292 120.200 0.032 0.000 2.316 52 E HA 0.599 4.950 4.350 0.001 0.000 0.275 52 E C -0.395 176.219 176.600 0.024 0.000 1.029 52 E CA -0.209 56.206 56.400 0.025 0.000 0.871 52 E CB 1.637 31.349 29.700 0.019 0.000 1.022 52 E HN 0.545 nan 8.360 nan 0.000 0.418 53 S N 1.249 116.961 115.700 0.021 0.000 2.542 53 S HA 0.348 4.819 4.470 0.001 0.000 0.276 53 S C -2.149 172.460 174.600 0.016 0.000 1.148 53 S CA -0.666 57.546 58.200 0.020 0.000 0.886 53 S CB 1.630 64.844 63.200 0.024 0.000 1.109 53 S HN 0.668 nan 8.310 nan 0.000 0.458 54 D N 4.368 124.776 120.400 0.013 0.000 2.467 54 D HA 0.246 4.886 4.640 0.001 0.000 0.220 54 D C 0.979 177.286 176.300 0.011 0.000 1.103 54 D CA -0.471 53.535 54.000 0.010 0.000 0.886 54 D CB 0.471 41.276 40.800 0.007 0.000 1.025 54 D HN 0.596 nan 8.370 nan 0.000 0.514 55 I N 3.410 123.988 120.570 0.013 0.000 2.286 55 I HA -0.197 3.973 4.170 0.001 0.000 0.245 55 I C 1.627 177.753 176.117 0.015 0.000 1.104 55 I CA 0.614 61.924 61.300 0.017 0.000 1.397 55 I CB 0.436 38.449 38.000 0.023 0.000 1.072 55 I HN 0.223 nan 8.210 nan 0.000 0.417 56 V N 1.948 121.869 119.914 0.012 0.000 2.295 56 V HA -0.329 3.792 4.120 0.001 0.000 0.246 56 V C 3.048 179.148 176.094 0.010 0.000 1.049 56 V CA 2.629 64.936 62.300 0.012 0.000 1.024 56 V CB -1.469 30.361 31.823 0.012 0.000 0.648 56 V HN 0.573 nan 8.190 nan 0.000 0.447 57 K N 0.099 120.503 120.400 0.007 0.000 2.009 57 K HA -0.287 4.033 4.320 0.001 0.000 0.210 57 K C 1.955 178.559 176.600 0.006 0.000 1.049 57 K CA 2.120 58.410 56.287 0.005 0.000 0.929 57 K CB -0.959 31.544 32.500 0.004 0.000 0.714 57 K HN 0.701 nan 8.250 nan 0.000 0.440 58 E N 0.043 120.248 120.200 0.008 0.000 2.031 58 E HA -0.107 4.243 4.350 0.001 0.000 0.193 58 E C 2.207 178.812 176.600 0.009 0.000 0.994 58 E CA 1.364 57.769 56.400 0.008 0.000 0.800 58 E CB -0.247 29.459 29.700 0.010 0.000 0.752 58 E HN 0.268 nan 8.360 nan 0.000 0.447 59 V N 1.214 121.134 119.914 0.011 0.000 2.307 59 V HA -0.223 3.897 4.120 0.001 0.000 0.245 59 V C 2.191 178.290 176.094 0.009 0.000 1.045 59 V CA 1.521 63.828 62.300 0.012 0.000 1.024 59 V CB -0.386 31.448 31.823 0.017 0.000 0.651 59 V HN 0.243 nan 8.190 nan 0.000 0.449 60 L N -0.927 120.301 121.223 0.008 0.000 2.168 60 L HA 0.037 4.377 4.340 0.001 0.000 0.203 60 L C 2.419 179.291 176.870 0.004 0.000 1.078 60 L CA 1.114 55.959 54.840 0.007 0.000 0.780 60 L CB -0.415 41.650 42.059 0.010 0.000 0.939 60 L HN 0.307 nan 8.230 nan 0.000 0.451 61 E N 0.362 120.563 120.200 0.003 0.000 2.099 61 E HA -0.084 4.266 4.350 0.001 0.000 0.191 61 E C 1.417 178.018 176.600 0.001 0.000 0.962 61 E CA 0.515 56.915 56.400 0.000 0.000 0.826 61 E CB 0.238 29.937 29.700 -0.002 0.000 0.788 61 E HN 0.433 nan 8.360 nan 0.000 0.461 62 E N -0.095 120.106 120.200 0.002 0.000 2.476 62 E HA 0.096 4.447 4.350 0.001 0.000 0.191 62 E C 0.719 177.320 176.600 0.003 0.000 1.064 62 E CA 0.288 56.689 56.400 0.002 0.000 0.866 62 E CB 0.635 30.337 29.700 0.003 0.000 0.952 62 E HN 0.359 nan 8.360 nan 0.000 0.492 63 G N 0.850 109.652 108.800 0.004 0.000 2.168 63 G HA2 -0.234 3.726 3.960 0.001 0.000 0.263 63 G HA3 -0.234 3.726 3.960 0.001 0.000 0.263 63 G C 0.462 175.364 174.900 0.003 0.000 0.977 63 G CA 0.005 45.108 45.100 0.004 0.000 0.659 63 G HN 0.748 nan 8.290 nan 0.000 0.533 64 G N -2.716 106.086 108.800 0.003 0.000 2.345 64 G HA2 0.467 4.428 3.960 0.001 0.000 0.310 64 G HA3 0.467 4.428 3.960 0.001 0.000 0.310 64 G C -0.807 174.093 174.900 -0.001 0.000 1.476 64 G CA -0.000 45.100 45.100 0.001 0.000 0.978 64 G HN 1.296 nan 8.290 nan 0.000 0.656 65 V N 2.298 122.210 119.914 -0.004 0.000 2.372 65 V HA 0.202 4.322 4.120 0.001 0.000 0.261 65 V C 1.273 177.359 176.094 -0.012 0.000 1.055 65 V CA -0.021 62.277 62.300 -0.004 0.000 0.930 65 V CB 0.987 32.809 31.823 -0.002 0.000 1.031 65 V HN 0.762 nan 8.190 nan 0.000 0.479 66 D N 3.545 123.942 120.400 -0.005 0.000 2.157 66 D HA -0.217 4.423 4.640 0.001 0.000 0.191 66 D C 1.849 178.140 176.300 -0.015 0.000 1.004 66 D CA 1.694 55.690 54.000 -0.007 0.000 0.854 66 D CB 0.165 40.966 40.800 0.002 0.000 0.936 66 D HN 0.548 nan 8.370 nan 0.000 0.446 67 K N -0.259 120.138 120.400 -0.006 0.000 2.574 67 K HA 0.042 4.363 4.320 0.001 0.000 0.193 67 K C 1.584 178.131 176.600 -0.089 0.000 1.035 67 K CA 0.199 56.483 56.287 -0.005 0.000 0.982 67 K CB 0.182 32.712 32.500 0.050 0.000 0.795 67 K HN 0.201 nan 8.250 nan 0.000 0.491 68 L N -0.729 120.428 121.223 -0.110 0.000 2.664 68 L HA 0.098 4.438 4.340 0.001 0.000 0.233 68 L C 1.512 178.297 176.870 -0.142 0.000 1.113 68 L CA 0.070 54.790 54.840 -0.200 0.000 0.896 68 L CB 0.186 42.153 42.059 -0.152 0.000 1.163 68 L HN -0.039 nan 8.230 nan 0.000 0.497 69 K N 1.201 121.551 120.400 -0.084 0.000 2.211 69 K HA -0.136 4.184 4.320 0.001 0.000 0.203 69 K C 1.595 178.164 176.600 -0.051 0.000 1.050 69 K CA 1.573 57.827 56.287 -0.054 0.000 0.945 69 K CB -0.029 32.452 32.500 -0.030 0.000 0.732 69 K HN 0.413 nan 8.250 nan 0.000 0.451 70 N N 0.052 118.716 118.700 -0.060 0.000 2.467 70 N HA -0.036 4.705 4.740 0.001 0.000 0.184 70 N C -0.257 175.228 175.510 -0.042 0.000 1.106 70 N CA 0.080 53.107 53.050 -0.037 0.000 0.892 70 N CB -0.013 38.463 38.487 -0.019 0.000 0.969 70 N HN -0.023 nan 8.380 nan 0.000 0.454 71 L N 1.247 122.418 121.223 -0.087 0.000 2.418 71 L HA 0.168 4.508 4.340 0.001 0.000 0.274 71 L C 0.252 177.113 176.870 -0.016 0.000 1.135 71 L CA -0.351 54.448 54.840 -0.069 0.000 0.870 71 L CB 0.799 42.767 42.059 -0.152 0.000 1.154 71 L HN 0.311 nan 8.230 nan 0.000 0.462 72 D N -1.042 119.388 120.400 0.050 0.000 2.417 72 D HA 0.039 4.679 4.640 0.001 0.000 0.207 72 D C 0.008 176.318 176.300 0.016 0.000 1.075 72 D CA 0.099 54.129 54.000 0.050 0.000 0.851 72 D CB 0.301 41.165 40.800 0.106 0.000 0.976 72 D HN 0.439 nan 8.370 nan 0.000 0.505 73 H N -0.582 118.486 119.070 -0.003 0.000 2.744 73 H HA 0.600 5.156 4.556 0.000 0.000 0.339 73 H C -1.234 174.101 175.328 0.011 0.000 1.004 73 H CA -0.872 55.181 56.048 0.007 0.000 1.257 73 H CB 2.102 31.872 29.762 0.013 0.000 1.552 73 H HN -0.166 nan 8.280 nan 0.000 0.522 74 V N 3.810 123.773 119.914 0.082 0.000 2.409 74 V HA 0.122 4.243 4.120 0.001 0.000 0.291 74 V C 0.363 176.507 176.094 0.083 0.000 1.020 74 V CA -0.502 61.841 62.300 0.071 0.000 0.848 74 V CB 1.797 33.629 31.823 0.015 0.000 0.990 74 V HN 0.901 nan 8.190 nan 0.000 0.430 75 D N 2.270 122.742 120.400 0.120 0.000 2.216 75 D HA 0.044 4.684 4.640 0.001 0.000 0.208 75 D C 0.342 176.701 176.300 0.099 0.000 0.960 75 D CA 1.123 55.199 54.000 0.127 0.000 0.861 75 D CB 0.705 41.609 40.800 0.174 0.000 0.985 75 D HN 0.560 nan 8.370 nan 0.000 0.493 76 T N 1.164 115.757 114.554 0.064 0.000 2.928 76 T HA 0.411 4.762 4.350 0.001 0.000 0.296 76 T C -1.085 173.555 174.700 -0.100 0.000 1.000 76 T CA -0.584 61.493 62.100 -0.038 0.000 0.989 76 T CB 2.320 71.100 68.868 -0.146 0.000 1.005 76 T HN -0.125 nan 8.240 nan 0.000 0.442 77 L N 4.613 125.745 121.223 -0.152 0.000 2.376 77 L HA 0.806 5.146 4.340 0.001 0.000 0.275 77 L C -1.409 175.232 176.870 -0.381 0.000 0.987 77 L CA -0.614 54.069 54.840 -0.262 0.000 0.828 77 L CB 1.464 43.357 42.059 -0.276 0.000 1.249 77 L HN 0.478 nan 8.230 nan 0.000 0.409 78 V N 4.897 124.591 119.914 -0.367 0.000 2.444 78 V HA 0.418 4.539 4.120 0.001 0.000 0.294 78 V C -0.549 175.363 176.094 -0.304 0.000 1.022 78 V CA -0.612 61.507 62.300 -0.301 0.000 0.850 78 V CB 1.406 33.130 31.823 -0.165 0.000 0.992 78 V HN 0.640 nan 8.190 nan 0.000 0.426 79 H N 4.529 123.536 119.070 -0.106 0.000 2.818 79 H HA 0.433 4.990 4.556 0.000 0.000 0.269 79 H C 0.644 175.967 175.328 -0.009 0.000 1.277 79 H CA 0.041 56.059 56.048 -0.049 0.000 1.290 79 H CB 1.389 31.140 29.762 -0.019 0.000 1.479 79 H HN 0.745 nan 8.280 nan 0.000 0.507 80 A N 2.414 125.273 122.820 0.065 0.000 2.390 80 A HA 0.444 4.765 4.320 0.001 0.000 0.232 80 A C 1.505 179.107 177.584 0.031 0.000 1.233 80 A CA 0.147 52.207 52.037 0.038 0.000 0.907 80 A CB 0.214 19.214 19.000 -0.000 0.000 0.967 80 A HN 0.615 nan 8.150 nan 0.000 0.512 93 S N -1.082 114.666 115.700 0.081 0.000 2.382 93 S HA -0.129 4.341 4.470 0.001 0.000 0.228 93 S C 2.621 177.351 174.600 0.217 0.000 1.027 93 S CA 1.701 59.964 58.200 0.106 0.000 0.991 93 S CB -0.185 63.098 63.200 0.139 0.000 0.823 93 S HN 0.512 nan 8.310 nan 0.000 0.469 94 V N 1.729 121.765 119.914 0.204 0.000 2.295 94 V HA -0.186 3.934 4.120 0.001 0.000 0.246 94 V C 2.607 178.849 176.094 0.248 0.000 1.049 94 V CA 1.729 64.157 62.300 0.214 0.000 1.024 94 V CB -1.170 30.747 31.823 0.156 0.000 0.648 94 V HN 0.538 nan 8.190 nan 0.000 0.447 95 A N -0.680 122.276 122.820 0.227 0.000 1.933 95 A HA -0.273 4.048 4.320 0.001 0.000 0.218 95 A C 2.235 179.942 177.584 0.204 0.000 1.175 95 A CA 2.021 54.198 52.037 0.234 0.000 0.628 95 A CB -0.519 18.569 19.000 0.145 0.000 0.814 95 A HN 0.608 nan 8.150 nan 0.000 0.444 96 E N -1.199 119.089 120.200 0.146 0.000 2.038 96 E HA -0.257 4.094 4.350 0.001 0.000 0.195 96 E C 1.750 178.416 176.600 0.110 0.000 1.000 96 E CA 1.511 57.978 56.400 0.111 0.000 0.803 96 E CB -0.242 29.468 29.700 0.017 0.000 0.750 96 E HN 0.791 nan 8.360 nan 0.000 0.448 97 W N 0.366 121.673 121.300 0.011 0.000 2.304 97 W HA -0.264 4.396 4.660 0.000 0.000 0.315 97 W C 2.551 179.053 176.519 -0.028 0.000 1.233 97 W CA 1.531 58.838 57.345 -0.064 0.000 1.261 97 W CB -0.435 28.894 29.460 -0.219 0.000 1.150 97 W HN 0.319 nan 8.180 nan 0.000 0.494 98 H N -0.853 118.406 119.070 0.315 0.000 2.357 98 H HA -0.071 4.486 4.556 0.001 0.000 0.301 98 H C 2.183 177.599 175.328 0.146 0.000 1.082 98 H CA 1.780 57.944 56.048 0.194 0.000 1.342 98 H CB -1.092 28.747 29.762 0.129 0.000 1.389 98 H HN 0.197 nan 8.280 nan 0.000 0.511 99 A N 1.298 124.266 122.820 0.247 0.000 1.865 99 A HA -0.215 4.105 4.320 0.001 0.000 0.217 99 A C 2.225 179.854 177.584 0.076 0.000 1.191 99 A CA 1.576 53.684 52.037 0.119 0.000 0.623 99 A CB -0.818 18.220 19.000 0.064 0.000 0.826 99 A HN 0.455 nan 8.150 nan 0.000 0.444 100 H N -0.404 118.715 119.070 0.081 0.000 2.293 100 H HA -0.065 4.492 4.556 0.001 0.000 0.300 100 H C 2.170 177.547 175.328 0.081 0.000 1.082 100 H CA 1.943 58.030 56.048 0.065 0.000 1.308 100 H CB -0.290 29.493 29.762 0.035 0.000 1.375 100 H HN 0.393 nan 8.280 nan 0.000 0.495 101 L N 0.349 121.730 121.223 0.264 0.000 2.083 101 L HA -0.177 4.163 4.340 0.001 0.000 0.209 101 L C 2.282 179.234 176.870 0.137 0.000 1.083 101 L CA 0.948 55.910 54.840 0.202 0.000 0.752 101 L CB -0.320 41.876 42.059 0.228 0.000 0.899 101 L HN 0.154 nan 8.230 nan 0.000 0.433 102 D N 0.078 120.562 120.400 0.139 0.000 2.092 102 D HA -0.201 4.439 4.640 0.001 0.000 0.193 102 D C 2.020 178.350 176.300 0.050 0.000 0.994 102 D CA 1.284 55.338 54.000 0.091 0.000 0.828 102 D CB -0.131 40.723 40.800 0.090 0.000 0.963 102 D HN 0.105 nan 8.370 nan 0.000 0.450 103 L N 0.827 122.074 121.223 0.039 0.000 2.131 103 L HA -0.005 4.336 4.340 0.001 0.000 0.206 103 L C 1.367 178.245 176.870 0.013 0.000 1.087 103 L CA 1.496 56.342 54.840 0.010 0.000 0.767 103 L CB -0.364 41.678 42.059 -0.027 0.000 0.917 103 L HN -0.075 nan 8.230 nan 0.000 0.441 104 N N -1.598 117.125 118.700 0.038 0.000 2.424 104 N HA 0.025 4.765 4.740 0.001 0.000 0.178 104 N C 1.337 176.851 175.510 0.007 0.000 1.060 104 N CA 1.200 54.275 53.050 0.042 0.000 0.901 104 N CB 0.640 39.185 38.487 0.096 0.000 0.979 104 N HN 0.296 nan 8.380 nan 0.000 0.451 105 V N -0.077 119.840 119.914 0.005 0.000 3.102 105 V HA 0.194 4.314 4.120 0.001 0.000 0.225 105 V C 1.906 177.971 176.094 -0.049 0.000 1.301 105 V CA 0.012 62.292 62.300 -0.033 0.000 1.308 105 V CB 0.212 32.038 31.823 0.007 0.000 1.129 105 V HN -0.047 nan 8.190 nan 0.000 0.502 106 I N 0.348 120.912 120.570 -0.009 0.000 2.286 106 I HA -0.136 4.035 4.170 0.001 0.000 0.245 106 I C 2.386 178.482 176.117 -0.035 0.000 1.104 106 I CA 1.108 62.400 61.300 -0.013 0.000 1.397 106 I CB -0.373 37.639 38.000 0.020 0.000 1.072 106 I HN 0.127 nan 8.210 nan 0.000 0.417 107 V N 1.672 121.568 119.914 -0.030 0.000 2.261 107 V HA -0.167 3.953 4.120 0.001 0.000 0.246 107 V C -0.194 175.837 176.094 -0.106 0.000 1.047 107 V CA 2.324 64.603 62.300 -0.035 0.000 1.015 107 V CB -1.798 30.020 31.823 -0.007 0.000 0.642 107 V HN 0.288 nan 8.190 nan 0.000 0.446 108 P HA -0.187 nan 4.420 nan 0.000 0.215 108 P C 1.690 178.786 177.300 -0.339 0.000 1.157 108 P CA 2.207 64.955 63.100 -0.587 0.000 0.874 108 P CB -0.196 31.206 31.700 -0.497 0.000 0.790 109 A N -0.191 122.507 122.820 -0.204 0.000 1.877 109 A HA -0.247 4.073 4.320 0.001 0.000 0.216 109 A C 2.344 179.864 177.584 -0.107 0.000 1.186 109 A CA 2.239 54.172 52.037 -0.172 0.000 0.620 109 A CB -1.263 17.669 19.000 -0.112 0.000 0.822 109 A HN 0.217 nan 8.150 nan 0.000 0.443 110 E N -0.702 119.461 120.200 -0.062 0.000 2.122 110 E HA -0.048 4.302 4.350 0.001 0.000 0.190 110 E C 1.738 178.338 176.600 0.001 0.000 0.977 110 E CA 0.764 57.153 56.400 -0.018 0.000 0.820 110 E CB -0.373 29.322 29.700 -0.007 0.000 0.770 110 E HN 0.325 nan 8.360 nan 0.000 0.462 111 L N 0.438 121.666 121.223 0.009 0.000 2.079 111 L HA -0.106 4.234 4.340 0.001 0.000 0.210 111 L C 2.072 178.984 176.870 0.071 0.000 1.081 111 L CA 2.041 56.915 54.840 0.056 0.000 0.752 111 L CB -0.706 41.428 42.059 0.124 0.000 0.896 111 L HN 0.091 nan 8.230 nan 0.000 0.433 112 S N -0.795 114.934 115.700 0.050 0.000 2.406 112 S HA -0.135 4.335 4.470 0.001 0.000 0.228 112 S C 2.050 176.696 174.600 0.076 0.000 1.020 112 S CA 1.022 59.246 58.200 0.040 0.000 0.965 112 S CB -0.354 62.737 63.200 -0.181 0.000 0.798 112 S HN 0.458 nan 8.310 nan 0.000 0.488 113 R N 1.234 121.764 120.500 0.051 0.000 2.075 113 R HA -0.067 4.273 4.340 0.001 0.000 0.232 113 R C 2.171 178.511 176.300 0.066 0.000 1.126 113 R CA 1.315 57.470 56.100 0.091 0.000 0.963 113 R CB -0.180 30.159 30.300 0.066 0.000 0.858 113 R HN 0.455 nan 8.270 nan 0.000 0.435 114 Q N -0.032 119.793 119.800 0.042 0.000 2.167 114 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 114 Q C 1.795 177.808 176.000 0.021 0.000 0.970 114 Q CA 1.082 56.901 55.803 0.026 0.000 0.855 114 Q CB 0.148 28.895 28.738 0.015 0.000 0.911 114 Q HN 0.364 nan 8.270 nan 0.000 0.438 115 L N 0.083 121.324 121.223 0.030 0.000 2.592 115 L HA 0.011 4.352 4.340 0.001 0.000 0.227 115 L C 1.661 178.553 176.870 0.037 0.000 1.127 115 L CA -0.330 54.520 54.840 0.017 0.000 0.884 115 L CB -0.017 42.045 42.059 0.006 0.000 1.065 115 L HN 0.212 nan 8.230 nan 0.000 0.457 116 L N 1.560 122.826 121.223 0.071 0.000 2.034 116 L HA -0.175 4.165 4.340 0.001 0.000 0.217 116 L C -0.371 176.515 176.870 0.026 0.000 1.077 116 L CA 2.469 57.362 54.840 0.089 0.000 0.769 116 L CB -1.307 40.821 42.059 0.115 0.000 0.890 116 L HN 0.126 nan 8.230 nan 0.000 0.435 117 P HA -0.101 nan 4.420 nan 0.000 0.216 117 P C 1.492 178.743 177.300 -0.082 0.000 1.153 117 P CA 1.902 64.980 63.100 -0.037 0.000 0.848 117 P CB -0.151 31.529 31.700 -0.034 0.000 0.787 118 A N -1.025 121.750 122.820 -0.075 0.000 2.015 118 A HA -0.104 4.217 4.320 0.001 0.000 0.219 118 A C 2.147 179.678 177.584 -0.088 0.000 1.163 118 A CA 1.172 53.141 52.037 -0.113 0.000 0.646 118 A CB -1.514 17.449 19.000 -0.060 0.000 0.806 118 A HN 0.114 nan 8.150 nan 0.000 0.448 119 L N -1.284 119.921 121.223 -0.030 0.000 2.072 119 L HA -0.103 4.238 4.340 0.001 0.000 0.205 119 L C 2.839 179.698 176.870 -0.019 0.000 1.079 119 L CA 1.070 55.912 54.840 0.003 0.000 0.752 119 L CB -0.373 41.720 42.059 0.057 0.000 0.906 119 L HN 0.319 nan 8.230 nan 0.000 0.436 120 R N -0.128 120.350 120.500 -0.038 0.000 2.066 120 R HA -0.118 4.222 4.340 0.001 0.000 0.232 120 R C 2.433 178.689 176.300 -0.074 0.000 1.131 120 R CA 1.311 57.382 56.100 -0.049 0.000 0.955 120 R CB -0.514 29.756 30.300 -0.049 0.000 0.851 120 R HN 0.328 nan 8.270 nan 0.000 0.432 121 A N 1.059 123.785 122.820 -0.156 0.000 1.940 121 A HA -0.131 4.190 4.320 0.001 0.000 0.219 121 A C 2.142 179.639 177.584 -0.146 0.000 1.176 121 A CA 1.890 53.757 52.037 -0.284 0.000 0.631 121 A CB -0.432 18.137 19.000 -0.718 0.000 0.814 121 A HN 0.415 nan 8.150 nan 0.000 0.446 122 A N -1.716 121.076 122.820 -0.046 0.000 2.275 122 A HA 0.438 4.759 4.320 0.001 0.000 0.212 122 A C 1.060 178.688 177.584 0.075 0.000 1.201 122 A CA 0.865 52.991 52.037 0.147 0.000 0.843 122 A CB -0.484 18.617 19.000 0.169 0.000 0.873 122 A HN 0.864 nan 8.150 nan 0.000 0.492 123 S N -0.302 115.415 115.700 0.028 0.000 3.559 123 S HA -0.140 4.330 4.470 0.001 0.000 0.369 123 S C 0.896 175.510 174.600 0.023 0.000 0.987 123 S CA 0.378 58.588 58.200 0.015 0.000 1.187 123 S CB -1.734 61.474 63.200 0.014 0.000 0.914 123 S HN 1.259 nan 8.310 nan 0.000 0.480 124 G N -0.340 108.477 108.800 0.028 0.000 2.621 124 G HA2 0.421 4.381 3.960 0.001 0.000 0.271 124 G HA3 0.421 4.381 3.960 0.001 0.000 0.271 124 G C 0.110 175.028 174.900 0.029 0.000 1.236 124 G CA 0.062 45.184 45.100 0.037 0.000 0.958 124 G HN 0.774 nan 8.290 nan 0.000 0.512 125 C N -0.009 119.305 119.300 0.022 0.000 2.351 125 C HA 0.666 5.126 4.460 0.001 0.000 0.326 125 C C -0.211 174.766 174.990 -0.021 0.000 1.272 125 C CA -0.558 58.466 59.018 0.009 0.000 1.650 125 C CB 0.219 27.959 27.740 -0.000 0.000 2.257 125 C HN 0.447 nan 8.230 nan 0.000 0.505 126 V N 7.762 127.670 119.914 -0.009 0.000 2.384 126 V HA 0.494 4.615 4.120 0.001 0.000 0.287 126 V C -0.153 175.829 176.094 -0.187 0.000 1.020 126 V CA -0.169 62.062 62.300 -0.116 0.000 0.850 126 V CB 1.272 33.090 31.823 -0.008 0.000 0.987 126 V HN 0.747 nan 8.190 nan 0.000 0.436 127 I N 5.315 125.727 120.570 -0.263 0.000 2.406 127 I HA 0.464 4.634 4.170 0.001 0.000 0.290 127 I C -1.042 174.961 176.117 -0.190 0.000 0.999 127 I CA -0.535 60.672 61.300 -0.155 0.000 1.124 127 I CB 1.648 39.607 38.000 -0.068 0.000 1.289 127 I HN 0.469 nan 8.210 nan 0.000 0.441 128 Y N 5.956 126.324 120.300 0.115 0.000 2.342 128 Y HA 0.464 5.015 4.550 0.001 0.000 0.334 128 Y C 0.148 176.088 175.900 0.067 0.000 1.067 128 Y CA -0.915 57.254 58.100 0.115 0.000 1.128 128 Y CB 1.148 39.652 38.460 0.073 0.000 1.200 128 Y HN 0.247 nan 8.280 nan 0.000 0.464 129 I N 3.788 124.476 120.570 0.198 0.000 2.297 129 I HA 0.185 4.355 4.170 0.001 0.000 0.291 129 I C -0.106 176.071 176.117 0.100 0.000 1.033 129 I CA -0.397 60.972 61.300 0.115 0.000 1.253 129 I CB 0.493 38.535 38.000 0.070 0.000 1.396 129 I HN 0.692 nan 8.210 nan 0.000 0.476 142 T N 0.821 115.164 114.554 -0.352 0.000 2.896 142 T HA 0.229 4.579 4.350 0.001 0.000 0.263 142 T C 1.861 176.309 174.700 -0.420 0.000 1.050 142 T CA 0.824 62.784 62.100 -0.233 0.000 1.140 142 T CB -0.041 68.771 68.868 -0.093 0.000 0.877 142 T HN 0.432 nan 8.240 nan 0.000 0.457 143 I N 0.034 120.041 120.570 -0.940 0.000 2.500 143 I HA -0.087 4.083 4.170 0.001 0.000 0.252 143 I C 1.838 177.471 176.117 -0.805 0.000 1.142 143 I CA 1.006 61.502 61.300 -1.340 0.000 1.451 143 I CB -0.260 36.715 38.000 -1.709 0.000 1.093 143 I HN 0.281 nan 8.210 nan 0.000 0.430 144 Y N 0.956 120.974 120.300 -0.470 0.000 2.220 144 Y HA -0.027 4.524 4.550 0.000 0.000 0.291 144 Y C 2.735 178.539 175.900 -0.160 0.000 1.129 144 Y CA 0.413 58.311 58.100 -0.336 0.000 1.161 144 Y CB -1.464 36.843 38.460 -0.254 0.000 0.997 144 Y HN 0.053 nan 8.280 nan 0.000 0.522 145 A N 0.508 123.334 122.820 0.010 0.000 1.908 145 A HA -0.150 4.171 4.320 0.001 0.000 0.218 145 A C 2.506 180.204 177.584 0.191 0.000 1.181 145 A CA 2.256 54.361 52.037 0.112 0.000 0.627 145 A CB -1.209 17.868 19.000 0.129 0.000 0.818 145 A HN 0.412 nan 8.150 nan 0.000 0.445 146 A N 0.099 122.986 122.820 0.112 0.000 1.897 146 A HA -0.035 4.285 4.320 0.001 0.000 0.215 146 A C 2.510 180.196 177.584 0.169 0.000 1.181 146 A CA 2.190 54.345 52.037 0.198 0.000 0.620 146 A CB -0.911 18.290 19.000 0.336 0.000 0.821 146 A HN 0.947 nan 8.150 nan 0.000 0.443 147 S N 0.968 116.728 115.700 0.101 0.000 2.387 147 S HA -0.205 4.265 4.470 0.001 0.000 0.226 147 S C 1.893 176.524 174.600 0.053 0.000 1.026 147 S CA 1.381 59.639 58.200 0.097 0.000 0.972 147 S CB -0.422 62.843 63.200 0.110 0.000 0.814 147 S HN 0.787 nan 8.310 nan 0.000 0.477 148 K N 0.965 121.373 120.400 0.013 0.000 2.155 148 K HA -0.046 4.274 4.320 0.001 0.000 0.203 148 K C 1.810 178.334 176.600 -0.126 0.000 1.052 148 K CA 1.416 57.662 56.287 -0.069 0.000 0.948 148 K CB -0.570 31.860 32.500 -0.117 0.000 0.728 148 K HN 0.468 nan 8.250 nan 0.000 0.448 149 H N 0.525 119.606 119.070 0.019 0.000 2.395 149 H HA 0.090 4.646 4.556 0.000 0.000 0.299 149 H C 2.198 177.527 175.328 0.000 0.000 1.070 149 H CA 1.507 57.562 56.048 0.012 0.000 1.356 149 H CB 0.058 29.831 29.762 0.019 0.000 1.401 149 H HN 0.442 nan 8.280 nan 0.000 0.524 150 A N 0.816 123.704 122.820 0.113 0.000 1.883 150 A HA -0.175 4.146 4.320 0.001 0.000 0.217 150 A C 2.223 179.792 177.584 -0.024 0.000 1.186 150 A CA 1.659 53.726 52.037 0.051 0.000 0.624 150 A CB -0.773 18.265 19.000 0.064 0.000 0.822 150 A HN 0.378 nan 8.150 nan 0.000 0.444 151 L N -0.459 120.731 121.223 -0.055 0.000 2.083 151 L HA -0.095 4.246 4.340 0.001 0.000 0.209 151 L C 2.344 179.092 176.870 -0.204 0.000 1.083 151 L CA 2.460 57.208 54.840 -0.154 0.000 0.752 151 L CB -0.568 41.423 42.059 -0.114 0.000 0.899 151 L HN 0.387 nan 8.230 nan 0.000 0.433 152 R N -0.044 120.393 120.500 -0.105 0.000 2.075 152 R HA -0.004 4.336 4.340 0.001 0.000 0.232 152 R C 2.197 178.466 176.300 -0.052 0.000 1.126 152 R CA 1.622 57.677 56.100 -0.074 0.000 0.963 152 R CB -1.302 28.984 30.300 -0.024 0.000 0.858 152 R HN 0.425 nan 8.270 nan 0.000 0.435 153 G N 0.712 109.499 108.800 -0.022 0.000 2.408 153 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 153 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 153 G C 1.276 176.158 174.900 -0.030 0.000 1.150 153 G CA 0.781 45.877 45.100 -0.007 0.000 0.776 153 G HN 0.347 nan 8.290 nan 0.000 0.542 154 L N 1.618 122.788 121.223 -0.089 0.000 1.970 154 L HA 0.077 4.417 4.340 0.001 0.000 0.212 154 L C 3.040 179.833 176.870 -0.128 0.000 1.071 154 L CA 2.418 57.181 54.840 -0.127 0.000 0.751 154 L CB -1.034 40.875 42.059 -0.249 0.000 0.889 154 L HN 0.228 nan 8.230 nan 0.000 0.432 155 A N -0.589 122.055 122.820 -0.293 0.000 1.873 155 A HA -0.266 4.054 4.320 0.001 0.000 0.218 155 A C 2.026 179.681 177.584 0.118 0.000 1.193 155 A CA 2.123 54.059 52.037 -0.169 0.000 0.629 155 A CB -1.096 17.776 19.000 -0.212 0.000 0.826 155 A HN 0.608 nan 8.150 nan 0.000 0.447 156 D N -0.148 120.288 120.400 0.060 0.000 2.144 156 D HA -0.045 4.595 4.640 0.001 0.000 0.199 156 D C 2.133 178.487 176.300 0.090 0.000 0.984 156 D CA 1.581 55.628 54.000 0.079 0.000 0.834 156 D CB -0.386 40.443 40.800 0.049 0.000 0.955 156 D HN 0.464 nan 8.370 nan 0.000 0.465 157 A N -0.032 122.844 122.820 0.094 0.000 1.970 157 A HA -0.055 4.265 4.320 0.001 0.000 0.216 157 A C 1.980 179.647 177.584 0.137 0.000 1.170 157 A CA 0.360 52.452 52.037 0.091 0.000 0.645 157 A CB -0.692 18.354 19.000 0.076 0.000 0.816 157 A HN 0.170 nan 8.150 nan 0.000 0.447 158 F N 0.954 120.926 119.950 0.035 0.000 2.075 158 F HA -0.152 4.375 4.527 0.000 0.000 0.297 158 F C 2.332 178.176 175.800 0.074 0.000 1.113 158 F CA 1.972 60.013 58.000 0.068 0.000 1.218 158 F CB -0.385 38.689 39.000 0.123 0.000 0.984 158 F HN 0.231 nan 8.300 nan 0.000 0.472 159 R N 0.611 121.187 120.500 0.126 0.000 2.113 159 R HA -0.250 4.090 4.340 0.001 0.000 0.244 159 R C 2.174 178.441 176.300 -0.056 0.000 1.142 159 R CA 2.402 58.513 56.100 0.018 0.000 0.953 159 R CB -0.298 30.062 30.300 0.099 0.000 0.860 159 R HN 0.298 nan 8.270 nan 0.000 0.438 160 K N 0.032 120.422 120.400 -0.018 0.000 2.097 160 K HA -0.111 4.210 4.320 0.001 0.000 0.205 160 K C 2.100 178.663 176.600 -0.062 0.000 1.050 160 K CA 1.590 57.861 56.287 -0.027 0.000 0.938 160 K CB -0.069 32.431 32.500 0.000 0.000 0.718 160 K HN 0.332 nan 8.250 nan 0.000 0.442 161 E N 0.585 120.735 120.200 -0.085 0.000 2.160 161 E HA -0.168 4.182 4.350 0.001 0.000 0.195 161 E C 1.292 177.785 176.600 -0.178 0.000 0.991 161 E CA 0.951 57.284 56.400 -0.112 0.000 0.810 161 E CB 0.231 29.871 29.700 -0.099 0.000 0.742 161 E HN 0.238 nan 8.360 nan 0.000 0.466 162 E N -0.995 119.038 120.200 -0.279 0.000 2.526 162 E HA 0.141 4.492 4.350 0.001 0.000 0.208 162 E C 1.489 177.986 176.600 -0.170 0.000 0.997 162 E CA 0.241 56.471 56.400 -0.284 0.000 0.961 162 E CB 0.720 30.106 29.700 -0.522 0.000 1.030 162 E HN 0.149 nan 8.360 nan 0.000 0.483 163 A N 1.859 124.606 122.820 -0.121 0.000 1.892 163 A HA -0.267 4.053 4.320 0.001 0.000 0.218 163 A C 1.912 179.463 177.584 -0.056 0.000 1.188 163 A CA 1.986 53.981 52.037 -0.071 0.000 0.631 163 A CB -0.824 18.149 19.000 -0.045 0.000 0.822 163 A HN 0.230 nan 8.150 nan 0.000 0.447 164 N N 0.354 119.022 118.700 -0.054 0.000 2.348 164 N HA -0.107 4.633 4.740 0.001 0.000 0.185 164 N C 0.776 176.261 175.510 -0.041 0.000 1.019 164 N CA 1.163 54.189 53.050 -0.040 0.000 0.880 164 N CB -0.117 38.349 38.487 -0.035 0.000 0.965 164 N HN 0.487 nan 8.380 nan 0.000 0.437 165 N N -0.486 118.180 118.700 -0.057 0.000 2.336 165 N HA 0.102 4.842 4.740 0.001 0.000 0.189 165 N C 0.976 176.461 175.510 -0.042 0.000 1.113 165 N CA 0.718 53.737 53.050 -0.050 0.000 0.858 165 N CB 0.873 39.322 38.487 -0.063 0.000 0.970 165 N HN 0.309 nan 8.380 nan 0.000 0.471 166 G N 0.795 109.571 108.800 -0.039 0.000 2.176 166 G HA2 -0.244 3.717 3.960 0.001 0.000 0.232 166 G HA3 -0.244 3.717 3.960 0.001 0.000 0.232 166 G C 0.049 174.933 174.900 -0.025 0.000 0.986 166 G CA -0.374 44.711 45.100 -0.026 0.000 0.643 166 G HN 0.296 nan 8.290 nan 0.000 0.522 167 I N 1.564 122.107 120.570 -0.044 0.000 2.441 167 I HA 0.364 4.534 4.170 0.001 0.000 0.287 167 I C 0.936 177.038 176.117 -0.025 0.000 1.049 167 I CA -0.434 60.844 61.300 -0.036 0.000 1.381 167 I CB 0.770 38.728 38.000 -0.071 0.000 1.409 167 I HN 0.029 nan 8.210 nan 0.000 0.523 168 R N 5.120 125.624 120.500 0.007 0.000 2.474 168 R HA 0.716 5.056 4.340 0.001 0.000 0.295 168 R C -1.206 175.133 176.300 0.066 0.000 0.980 168 R CA -0.811 55.301 56.100 0.021 0.000 0.934 168 R CB 2.153 32.457 30.300 0.007 0.000 1.101 168 R HN 0.336 nan 8.270 nan 0.000 0.469 169 V N 1.187 121.161 119.914 0.100 0.000 2.588 169 V HA 0.453 4.573 4.120 0.001 0.000 0.304 169 V C -0.507 175.690 176.094 0.171 0.000 1.042 169 V CA -0.591 61.825 62.300 0.194 0.000 0.877 169 V CB 1.899 33.916 31.823 0.324 0.000 0.996 169 V HN 0.813 nan 8.190 nan 0.000 0.425 170 S N 2.670 118.478 115.700 0.180 0.000 2.546 170 S HA 0.808 5.278 4.470 0.001 0.000 0.274 170 S C -0.564 174.167 174.600 0.220 0.000 1.121 170 S CA -0.261 58.033 58.200 0.157 0.000 0.887 170 S CB 2.118 65.369 63.200 0.085 0.000 1.094 170 S HN 1.027 nan 8.310 nan 0.000 0.474 171 T N 0.666 115.333 114.554 0.189 0.000 2.812 171 T HA 0.688 5.038 4.350 0.001 0.000 0.282 171 T C -0.812 173.965 174.700 0.128 0.000 0.990 171 T CA -0.658 61.555 62.100 0.188 0.000 0.960 171 T CB 1.107 70.064 68.868 0.148 0.000 0.948 171 T HN 0.376 nan 8.240 nan 0.000 0.438 172 V N 3.639 123.623 119.914 0.116 0.000 2.370 172 V HA 0.494 4.614 4.120 0.001 0.000 0.279 172 V C 0.023 176.158 176.094 0.069 0.000 1.029 172 V CA -0.666 61.686 62.300 0.087 0.000 0.870 172 V CB 1.518 33.387 31.823 0.077 0.000 0.984 172 V HN 1.092 nan 8.190 nan 0.000 0.451 173 S N 7.481 123.212 115.700 0.052 0.000 2.577 173 S HA 0.454 4.925 4.470 0.001 0.000 0.294 173 S C -2.611 172.002 174.600 0.020 0.000 1.161 173 S CA -1.186 57.033 58.200 0.031 0.000 1.143 173 S CB 1.059 64.271 63.200 0.020 0.000 0.991 173 S HN 0.573 nan 8.310 nan 0.000 0.475 174 P HA 0.622 nan 4.420 nan 0.000 0.274 174 P C 0.360 177.662 177.300 0.003 0.000 1.237 174 P CA -0.028 63.078 63.100 0.009 0.000 0.793 174 P CB 0.861 32.564 31.700 0.005 0.000 0.977 175 G N 0.176 108.980 108.800 0.007 0.000 2.441 175 G HA2 0.474 4.434 3.960 0.001 0.000 0.294 175 G HA3 0.474 4.434 3.960 0.001 0.000 0.294 175 G C -3.354 171.557 174.900 0.017 0.000 1.393 175 G CA -0.915 44.188 45.100 0.006 0.000 0.796 175 G HN 0.321 nan 8.290 nan 0.000 0.494 176 P HA 0.401 nan 4.420 nan 0.000 0.276 176 P C -0.045 177.269 177.300 0.024 0.000 1.244 176 P CA 0.106 63.224 63.100 0.030 0.000 0.801 176 P CB 1.442 33.159 31.700 0.030 0.000 1.006 195 P HA 0.183 nan 4.420 nan 0.000 0.276 195 P C -0.075 177.316 177.300 0.152 0.000 1.244 195 P CA 0.516 63.703 63.100 0.144 0.000 0.801 195 P CB 1.228 33.025 31.700 0.161 0.000 1.006 196 E N 1.721 121.959 120.200 0.064 0.000 2.204 196 E HA -0.149 4.202 4.350 0.001 0.000 0.194 196 E C 1.619 178.220 176.600 0.003 0.000 0.989 196 E CA 0.824 57.246 56.400 0.037 0.000 0.824 196 E CB -0.809 28.895 29.700 0.007 0.000 0.756 196 E HN 0.499 nan 8.360 nan 0.000 0.477 197 I N -1.353 119.179 120.570 -0.063 0.000 2.502 197 I HA -0.263 3.907 4.170 0.001 0.000 0.258 197 I C 1.264 177.227 176.117 -0.257 0.000 1.172 197 I CA 1.249 62.436 61.300 -0.188 0.000 1.430 197 I CB -0.669 37.148 38.000 -0.306 0.000 1.086 197 I HN -0.050 nan 8.210 nan 0.000 0.440 198 Y N 1.732 122.022 120.300 -0.016 0.000 2.578 198 Y HA 0.319 4.870 4.550 0.001 0.000 0.297 198 Y C 1.081 176.973 175.900 -0.013 0.000 1.176 198 Y CA -0.217 57.875 58.100 -0.013 0.000 1.315 198 Y CB -0.480 37.973 38.460 -0.011 0.000 1.031 198 Y HN 0.136 nan 8.280 nan 0.000 0.524 199 I N 1.309 121.922 120.570 0.073 0.000 2.517 199 I HA -0.034 4.136 4.170 0.001 0.000 0.285 199 I C 0.431 176.557 176.117 0.014 0.000 1.106 199 I CA -0.145 61.179 61.300 0.041 0.000 1.402 199 I CB 0.353 38.365 38.000 0.020 0.000 1.399 199 I HN 0.006 nan 8.210 nan 0.000 0.535 200 E N 9.283 129.495 120.200 0.019 0.000 2.480 200 E HA -0.012 4.338 4.350 0.001 0.000 0.258 200 E C -1.428 175.168 176.600 -0.007 0.000 0.984 200 E CA -1.268 55.134 56.400 0.004 0.000 0.930 200 E CB 0.575 30.280 29.700 0.008 0.000 0.936 200 E HN 0.366 nan 8.360 nan 0.000 0.466 201 P HA -0.176 nan 4.420 nan 0.000 0.220 201 P C 1.092 178.381 177.300 -0.018 0.000 1.148 201 P CA 1.625 64.710 63.100 -0.025 0.000 0.803 201 P CB 0.165 31.841 31.700 -0.040 0.000 0.782 202 K N 0.852 121.243 120.400 -0.014 0.000 2.209 202 K HA -0.165 4.155 4.320 0.001 0.000 0.204 202 K C 1.863 178.461 176.600 -0.002 0.000 1.048 202 K CA 1.314 57.596 56.287 -0.009 0.000 0.940 202 K CB -1.232 31.264 32.500 -0.007 0.000 0.729 202 K HN 0.262 nan 8.250 nan 0.000 0.451 203 E N 0.385 120.584 120.200 -0.001 0.000 2.150 203 E HA -0.069 4.281 4.350 0.001 0.000 0.193 203 E C 2.006 178.610 176.600 0.008 0.000 0.985 203 E CA 0.894 57.295 56.400 0.001 0.000 0.814 203 E CB -0.151 29.549 29.700 -0.000 0.000 0.752 203 E HN 0.534 nan 8.360 nan 0.000 0.466 204 I N 1.370 121.944 120.570 0.006 0.000 2.202 204 I HA -0.179 3.991 4.170 0.001 0.000 0.242 204 I C 2.509 178.635 176.117 0.015 0.000 1.091 204 I CA 0.979 62.286 61.300 0.012 0.000 1.368 204 I CB -1.507 36.495 38.000 0.003 0.000 1.058 204 I HN -0.053 nan 8.210 nan 0.000 0.410 205 A N 1.785 124.608 122.820 0.005 0.000 1.892 205 A HA -0.249 4.072 4.320 0.001 0.000 0.218 205 A C 2.068 179.667 177.584 0.025 0.000 1.188 205 A CA 2.157 54.196 52.037 0.005 0.000 0.631 205 A CB -0.875 18.122 19.000 -0.005 0.000 0.822 205 A HN 0.454 nan 8.150 nan 0.000 0.447 206 N N 0.667 119.384 118.700 0.029 0.000 2.149 206 N HA -0.152 4.589 4.740 0.001 0.000 0.188 206 N C 1.794 177.358 175.510 0.090 0.000 1.019 206 N CA 1.705 54.784 53.050 0.049 0.000 0.857 206 N CB -0.719 37.783 38.487 0.026 0.000 0.997 206 N HN 0.518 nan 8.380 nan 0.000 0.426 207 A N 0.984 123.850 122.820 0.076 0.000 1.902 207 A HA -0.048 4.272 4.320 0.001 0.000 0.217 207 A C 2.360 180.037 177.584 0.156 0.000 1.181 207 A CA 0.908 53.021 52.037 0.126 0.000 0.623 207 A CB -0.662 18.390 19.000 0.086 0.000 0.818 207 A HN 0.207 nan 8.150 nan 0.000 0.443 208 I N -0.963 119.658 120.570 0.085 0.000 2.226 208 I HA -0.234 3.936 4.170 0.001 0.000 0.245 208 I C 2.640 178.792 176.117 0.058 0.000 1.100 208 I CA 1.624 62.956 61.300 0.052 0.000 1.374 208 I CB -0.163 37.840 38.000 0.005 0.000 1.057 208 I HN 0.288 nan 8.210 nan 0.000 0.413 209 R N 1.106 121.652 120.500 0.076 0.000 2.081 209 R HA -0.238 4.102 4.340 0.001 0.000 0.235 209 R C 2.193 178.565 176.300 0.120 0.000 1.131 209 R CA 1.780 57.930 56.100 0.084 0.000 0.960 209 R CB -1.169 29.181 30.300 0.083 0.000 0.856 209 R HN 0.325 nan 8.270 nan 0.000 0.436 210 F N -0.040 119.920 119.950 0.015 0.000 2.161 210 F HA -0.124 4.403 4.527 0.001 0.000 0.300 210 F C 1.758 177.570 175.800 0.021 0.000 1.089 210 F CA 1.418 59.428 58.000 0.017 0.000 1.282 210 F CB -0.321 38.688 39.000 0.015 0.000 1.010 210 F HN -0.088 nan 8.300 nan 0.000 0.485 211 V N 1.754 121.615 119.914 -0.088 0.000 2.379 211 V HA -0.239 3.882 4.120 0.001 0.000 0.245 211 V C 2.463 178.453 176.094 -0.173 0.000 1.044 211 V CA 1.884 64.064 62.300 -0.200 0.000 1.036 211 V CB -0.560 31.247 31.823 -0.027 0.000 0.664 211 V HN 0.553 nan 8.190 nan 0.000 0.453 212 I N -2.147 118.376 120.570 -0.078 0.000 2.617 212 I HA -0.039 4.131 4.170 0.001 0.000 0.256 212 I C 1.637 177.727 176.117 -0.045 0.000 1.167 212 I CA 1.475 62.753 61.300 -0.037 0.000 1.469 212 I CB -0.525 37.489 38.000 0.023 0.000 1.098 212 I HN 0.158 nan 8.210 nan 0.000 0.436 213 D N 2.426 122.786 120.400 -0.067 0.000 2.363 213 D HA 0.203 4.844 4.640 0.001 0.000 0.220 213 D C 1.192 177.426 176.300 -0.111 0.000 0.994 213 D CA 0.523 54.489 54.000 -0.057 0.000 0.890 213 D CB 0.112 40.903 40.800 -0.014 0.000 0.906 213 D HN 0.494 nan 8.370 nan 0.000 0.530 214 A N 0.487 123.184 122.820 -0.206 0.000 2.483 214 A HA 0.473 4.794 4.320 0.001 0.000 0.238 214 A C 1.194 178.714 177.584 -0.107 0.000 1.070 214 A CA 0.269 52.179 52.037 -0.211 0.000 0.770 214 A CB 0.161 18.983 19.000 -0.296 0.000 1.008 214 A HN 0.165 nan 8.150 nan 0.000 0.497 215 G N -0.171 108.584 108.800 -0.074 0.000 2.684 215 G HA2 0.315 4.275 3.960 0.001 0.000 0.255 215 G HA3 0.315 4.275 3.960 0.001 0.000 0.255 215 G C 0.575 175.452 174.900 -0.038 0.000 1.219 215 G CA -0.224 44.852 45.100 -0.041 0.000 0.901 215 G HN 0.763 nan 8.290 nan 0.000 0.548 216 E N -0.609 119.576 120.200 -0.024 0.000 2.285 216 E HA -0.116 4.234 4.350 0.001 0.000 0.194 216 E C 2.567 179.157 176.600 -0.017 0.000 0.997 216 E CA 1.453 57.842 56.400 -0.019 0.000 0.845 216 E CB -0.142 29.550 29.700 -0.013 0.000 0.782 216 E HN 0.612 nan 8.360 nan 0.000 0.491 217 T N -1.249 113.296 114.554 -0.014 0.000 3.194 217 T HA 0.053 4.403 4.350 0.001 0.000 0.251 217 T C 0.643 175.336 174.700 -0.012 0.000 1.132 217 T CA -0.009 62.085 62.100 -0.010 0.000 1.028 217 T CB -0.008 68.857 68.868 -0.005 0.000 0.976 217 T HN -0.172 nan 8.240 nan 0.000 0.535 218 T N 1.564 116.105 114.554 -0.021 0.000 2.907 218 T HA 0.545 4.896 4.350 0.001 0.000 0.292 218 T C -1.104 173.576 174.700 -0.033 0.000 1.043 218 T CA -0.868 61.217 62.100 -0.025 0.000 1.003 218 T CB 2.324 71.170 68.868 -0.036 0.000 1.084 218 T HN 0.140 nan 8.240 nan 0.000 0.483 219 Q N 1.531 121.317 119.800 -0.024 0.000 2.292 219 Q HA 0.397 4.738 4.340 0.001 0.000 0.270 219 Q C -0.977 175.013 176.000 -0.018 0.000 1.024 219 Q CA -0.756 55.035 55.803 -0.021 0.000 0.768 219 Q CB 2.206 30.945 28.738 0.003 0.000 1.250 219 Q HN 0.513 nan 8.270 nan 0.000 0.447 220 I N 3.507 124.050 120.570 -0.046 0.000 2.269 220 I HA 0.032 4.202 4.170 0.001 0.000 0.293 220 I C 1.716 177.855 176.117 0.038 0.000 1.106 220 I CA 0.252 61.548 61.300 -0.006 0.000 1.248 220 I CB 0.188 38.139 38.000 -0.082 0.000 1.444 220 I HN 0.701 nan 8.210 nan 0.000 0.497 221 T N 2.353 116.943 114.554 0.059 0.000 2.978 221 T HA -0.019 4.332 4.350 0.001 0.000 0.262 221 T C 0.746 175.504 174.700 0.095 0.000 1.063 221 T CA 0.403 62.550 62.100 0.077 0.000 1.140 221 T CB 0.039 68.949 68.868 0.070 0.000 0.886 221 T HN 0.492 nan 8.240 nan 0.000 0.470 222 N N -0.602 118.155 118.700 0.095 0.000 2.308 222 N HA 0.499 5.239 4.740 0.001 0.000 0.283 222 N C -2.196 173.377 175.510 0.105 0.000 1.105 222 N CA -0.754 52.353 53.050 0.096 0.000 0.840 222 N CB 2.494 41.029 38.487 0.079 0.000 1.633 222 N HN 0.004 nan 8.380 nan 0.000 0.476 223 V N 2.184 122.158 119.914 0.099 0.000 2.482 223 V HA 0.388 4.509 4.120 0.001 0.000 0.295 223 V C -1.150 174.980 176.094 0.061 0.000 1.026 223 V CA -0.859 61.497 62.300 0.093 0.000 0.856 223 V CB 1.543 33.438 31.823 0.119 0.000 1.001 223 V HN 0.671 nan 8.190 nan 0.000 0.424 224 D N 3.863 124.289 120.400 0.043 0.000 2.274 224 D HA 0.496 5.136 4.640 0.001 0.000 0.239 224 D C -0.493 175.818 176.300 0.019 0.000 1.104 224 D CA -0.002 54.016 54.000 0.029 0.000 0.840 224 D CB 2.556 43.372 40.800 0.026 0.000 1.100 224 D HN 0.257 nan 8.370 nan 0.000 0.477 225 V N 3.293 123.218 119.914 0.018 0.000 2.604 225 V HA 0.562 4.682 4.120 0.001 0.000 0.305 225 V C 0.106 176.208 176.094 0.013 0.000 1.043 225 V CA -0.667 61.640 62.300 0.012 0.000 0.888 225 V CB 2.056 33.888 31.823 0.015 0.000 0.995 225 V HN 0.417 nan 8.190 nan 0.000 0.429 226 R N 3.381 123.888 120.500 0.011 0.000 2.739 226 R HA 0.637 4.977 4.340 0.001 0.000 0.271 226 R C -2.921 173.391 176.300 0.020 0.000 1.010 226 R CA -1.578 54.532 56.100 0.016 0.000 0.897 226 R CB 2.252 32.559 30.300 0.012 0.000 1.236 226 R HN 0.444 nan 8.270 nan 0.000 0.466 227 P HA 0.181 nan 4.420 nan 0.000 0.272 227 P C -0.651 176.657 177.300 0.014 0.000 1.223 227 P CA -0.305 62.818 63.100 0.038 0.000 0.784 227 P CB 0.672 32.409 31.700 0.062 0.000 0.923 228 R N 0.000 120.504 120.500 0.007 0.000 2.786 228 R HA 0.000 4.340 4.340 0.001 0.000 0.208 228 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 228 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535