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 3lx2_1_B DATA FIRST_RESID 2 DATA SEQUENCE TFEIVFDSAR EFESLIATLE KFFDEAVFQV NMEGIQMRAI DPSRVVLVDL DATA SEQUENCE NLPEMLFSKY SVESEEAIAF DLKRFLKVLK LARSRDTLVL RKGGENFLEV DATA SEQUENCE GLLGDENTWF KLPLIDANTP EIEIPSLPWT VKAVVLAGAL KRAVKAAKLV DATA SEQUENCE SDSIYFMATP EKLTFKAEGN DSEVRTVLTM EDPGLLDLEH KMTKAKSAYG DATA SEQUENCE VAYLEDILRS LADADEVIIR FGFDIPLLLK YMVRDAGEVS FLIAPR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.020 0.000 1.109 2 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 2 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 3 F N 0.090 120.005 119.950 -0.057 0.000 2.686 3 F HA 0.893 5.419 4.527 -0.001 0.000 0.311 3 F C -1.097 174.657 175.800 -0.078 0.000 1.128 3 F CA -1.141 56.799 58.000 -0.101 0.000 0.946 3 F CB 1.659 40.565 39.000 -0.157 0.000 1.336 3 F HN 0.508 nan 8.300 nan 0.000 0.457 4 E N 1.797 122.116 120.200 0.199 0.000 2.278 4 E HA 0.690 5.039 4.350 -0.001 0.000 0.272 4 E C -2.052 174.611 176.600 0.107 0.000 0.890 4 E CA -0.583 55.912 56.400 0.159 0.000 0.770 4 E CB 2.262 32.011 29.700 0.081 0.000 1.212 4 E HN 0.759 nan 8.360 nan 0.000 0.415 5 I N 3.859 124.513 120.570 0.139 0.000 2.582 5 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 5 I C -1.093 175.126 176.117 0.171 0.000 1.066 5 I CA -0.971 60.350 61.300 0.035 0.000 1.053 5 I CB 2.230 40.123 38.000 -0.178 0.000 1.241 5 I HN 0.279 nan 8.210 nan 0.000 0.421 6 V N 6.111 126.190 119.914 0.276 0.000 2.444 6 V HA 0.445 4.564 4.120 -0.001 0.000 0.294 6 V C -0.935 175.488 176.094 0.547 0.000 1.022 6 V CA -0.689 61.805 62.300 0.324 0.000 0.850 6 V CB 1.756 33.717 31.823 0.230 0.000 0.992 6 V HN 0.440 nan 8.190 nan 0.000 0.426 7 F N 2.948 123.074 119.950 0.293 0.000 2.532 7 F HA 0.561 5.087 4.527 -0.001 0.000 0.321 7 F C 0.932 176.805 175.800 0.121 0.000 1.089 7 F CA -0.997 57.155 58.000 0.254 0.000 0.926 7 F CB 2.179 41.355 39.000 0.294 0.000 1.168 7 F HN 0.585 nan 8.300 nan 0.000 0.459 8 D N 1.123 121.059 120.400 -0.773 0.000 2.219 8 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 8 D C 0.400 176.431 176.300 -0.449 0.000 0.970 8 D CA 1.142 54.834 54.000 -0.512 0.000 0.851 8 D CB 0.062 40.578 40.800 -0.473 0.000 0.943 8 D HN 0.180 nan 8.370 nan 0.000 0.488 9 S N -0.976 114.333 115.700 -0.651 0.000 2.620 9 S HA 0.587 5.057 4.470 -0.001 0.000 0.244 9 S C 0.742 175.451 174.600 0.181 0.000 1.192 9 S CA -0.328 57.759 58.200 -0.188 0.000 1.148 9 S CB 0.678 63.779 63.200 -0.167 0.000 1.106 9 S HN 0.106 nan 8.310 nan 0.000 0.474 10 A N 4.838 127.745 122.820 0.144 0.000 1.940 10 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 10 A C 2.179 179.879 177.584 0.194 0.000 1.176 10 A CA 1.310 53.458 52.037 0.185 0.000 0.631 10 A CB -0.362 18.670 19.000 0.053 0.000 0.814 10 A HN 0.815 nan 8.150 nan 0.000 0.446 11 R N -0.701 119.874 120.500 0.125 0.000 2.081 11 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 11 R C 2.205 178.599 176.300 0.157 0.000 1.131 11 R CA 1.611 57.772 56.100 0.102 0.000 0.960 11 R CB -0.323 30.009 30.300 0.052 0.000 0.856 11 R HN 0.695 nan 8.270 nan 0.000 0.436 12 E N -0.259 120.075 120.200 0.224 0.000 2.058 12 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 12 E C 1.710 178.482 176.600 0.287 0.000 0.997 12 E CA 1.235 57.793 56.400 0.264 0.000 0.801 12 E CB -0.137 29.784 29.700 0.367 0.000 0.746 12 E HN 0.202 nan 8.360 nan 0.000 0.450 13 F N 1.913 122.016 119.950 0.255 0.000 2.161 13 F HA -0.229 4.297 4.527 -0.001 0.000 0.300 13 F C 2.442 178.275 175.800 0.055 0.000 1.089 13 F CA 1.461 59.526 58.000 0.107 0.000 1.282 13 F CB 0.044 39.123 39.000 0.131 0.000 1.010 13 F HN -0.005 nan 8.300 nan 0.000 0.485 14 E N 0.365 120.703 120.200 0.230 0.000 2.086 14 E HA -0.237 4.112 4.350 -0.001 0.000 0.200 14 E C 2.175 178.809 176.600 0.055 0.000 1.012 14 E CA 1.952 58.403 56.400 0.085 0.000 0.812 14 E CB -0.366 29.359 29.700 0.042 0.000 0.743 14 E HN 0.421 nan 8.360 nan 0.000 0.453 15 S N 1.200 116.936 115.700 0.059 0.000 2.365 15 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 15 S C 1.982 176.626 174.600 0.074 0.000 1.039 15 S CA 1.487 59.716 58.200 0.048 0.000 1.033 15 S CB -0.542 62.678 63.200 0.034 0.000 0.887 15 S HN 0.314 nan 8.310 nan 0.000 0.447 16 L N 1.931 123.182 121.223 0.046 0.000 2.017 16 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 16 L C 1.908 178.846 176.870 0.113 0.000 1.073 16 L CA 1.655 56.534 54.840 0.065 0.000 0.745 16 L CB -0.746 41.229 42.059 -0.141 0.000 0.894 16 L HN 0.178 nan 8.230 nan 0.000 0.432 17 I N 0.354 120.973 120.570 0.082 0.000 2.361 17 I HA -0.205 3.965 4.170 -0.001 0.000 0.251 17 I C 2.631 178.848 176.117 0.167 0.000 1.133 17 I CA 1.367 62.775 61.300 0.179 0.000 1.413 17 I CB -1.938 36.152 38.000 0.151 0.000 1.073 17 I HN 0.399 nan 8.210 nan 0.000 0.424 18 A N 0.267 123.153 122.820 0.109 0.000 2.014 18 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 18 A C 2.388 180.034 177.584 0.104 0.000 1.163 18 A CA 1.899 53.984 52.037 0.081 0.000 0.652 18 A CB -0.801 18.222 19.000 0.038 0.000 0.808 18 A HN 0.406 nan 8.150 nan 0.000 0.449 19 T N 0.650 115.306 114.554 0.169 0.000 2.701 19 T HA -0.064 4.286 4.350 -0.001 0.000 0.263 19 T C 1.831 176.761 174.700 0.385 0.000 1.040 19 T CA 1.340 63.588 62.100 0.247 0.000 1.147 19 T CB -0.430 68.660 68.868 0.371 0.000 0.865 19 T HN 0.350 nan 8.240 nan 0.000 0.426 20 L N 1.059 122.549 121.223 0.445 0.000 2.081 20 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 20 L C 2.918 180.130 176.870 0.570 0.000 1.080 20 L CA 1.323 56.517 54.840 0.590 0.000 0.754 20 L CB -0.546 41.765 42.059 0.420 0.000 0.893 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 E N 0.519 120.920 120.200 0.334 0.000 2.274 21 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 21 E C 1.797 178.457 176.600 0.099 0.000 0.996 21 E CA 0.747 57.288 56.400 0.235 0.000 0.840 21 E CB 0.223 30.022 29.700 0.164 0.000 0.772 21 E HN 0.339 nan 8.360 nan 0.000 0.491 22 K N -0.411 119.959 120.400 -0.049 0.000 2.439 22 K HA -0.067 4.252 4.320 -0.001 0.000 0.197 22 K C 1.329 177.621 176.600 -0.514 0.000 1.041 22 K CA 0.575 56.651 56.287 -0.352 0.000 0.970 22 K CB -0.052 32.081 32.500 -0.611 0.000 0.773 22 K HN 0.188 nan 8.250 nan 0.000 0.479 23 F N -1.290 118.687 119.950 0.044 0.000 2.711 23 F HA 0.239 4.766 4.527 -0.001 0.000 0.296 23 F C 0.486 176.008 175.800 -0.464 0.000 1.096 23 F CA -0.446 57.412 58.000 -0.236 0.000 1.280 23 F CB 0.336 39.097 39.000 -0.398 0.000 1.060 23 F HN -0.238 nan 8.300 nan 0.000 0.608 24 F N 0.004 120.113 119.950 0.264 0.000 2.579 24 F HA 0.382 4.908 4.527 -0.002 0.000 0.324 24 F C 0.933 176.808 175.800 0.126 0.000 1.058 24 F CA -1.269 56.838 58.000 0.178 0.000 0.944 24 F CB 0.714 39.814 39.000 0.166 0.000 1.245 24 F HN -0.272 nan 8.300 nan 0.000 0.477 25 D N -0.064 120.507 120.400 0.284 0.000 2.271 25 D HA -0.007 4.633 4.640 -0.001 0.000 0.206 25 D C 0.094 176.495 176.300 0.170 0.000 0.967 25 D CA 0.893 55.004 54.000 0.185 0.000 0.867 25 D CB 0.499 41.377 40.800 0.129 0.000 0.960 25 D HN 0.742 nan 8.370 nan 0.000 0.509 26 E N 0.027 120.326 120.200 0.165 0.000 2.356 26 E HA 0.660 5.009 4.350 -0.001 0.000 0.275 26 E C -1.561 175.013 176.600 -0.044 0.000 0.904 26 E CA -1.158 55.271 56.400 0.048 0.000 0.757 26 E CB 2.584 32.289 29.700 0.008 0.000 1.232 26 E HN -0.123 nan 8.360 nan 0.000 0.442 27 A N 1.880 124.554 122.820 -0.243 0.000 2.365 27 A HA 0.594 4.914 4.320 -0.001 0.000 0.318 27 A C -0.962 176.347 177.584 -0.459 0.000 1.091 27 A CA -0.790 51.045 52.037 -0.336 0.000 0.763 27 A CB 1.821 20.632 19.000 -0.316 0.000 1.248 27 A HN 0.347 nan 8.150 nan 0.000 0.442 28 V N 3.169 122.956 119.914 -0.212 0.000 2.313 28 V HA 0.370 4.489 4.120 -0.001 0.000 0.278 28 V C -1.210 174.945 176.094 0.100 0.000 1.017 28 V CA -0.314 61.894 62.300 -0.155 0.000 0.823 28 V CB 0.471 32.230 31.823 -0.107 0.000 1.010 28 V HN 0.671 nan 8.190 nan 0.000 0.443 29 F N 3.154 122.932 119.950 -0.287 0.000 2.411 29 F HA 0.524 5.050 4.527 -0.002 0.000 0.350 29 F C 0.435 176.161 175.800 -0.123 0.000 1.114 29 F CA -1.199 56.699 58.000 -0.170 0.000 1.135 29 F CB 1.536 40.476 39.000 -0.099 0.000 1.120 29 F HN 0.414 nan 8.300 nan 0.000 0.495 30 Q N 3.217 123.029 119.800 0.020 0.000 2.377 30 Q HA 0.415 4.754 4.340 -0.001 0.000 0.249 30 Q C -1.336 174.645 176.000 -0.032 0.000 1.005 30 Q CA -0.257 55.536 55.803 -0.016 0.000 0.912 30 Q CB 0.880 29.591 28.738 -0.045 0.000 1.223 30 Q HN 0.424 nan 8.270 nan 0.000 0.459 31 V N 5.646 125.533 119.914 -0.045 0.000 2.348 31 V HA 0.448 4.567 4.120 -0.001 0.000 0.270 31 V C -0.077 175.983 176.094 -0.057 0.000 1.037 31 V CA -0.683 61.551 62.300 -0.110 0.000 0.872 31 V CB 0.647 32.266 31.823 -0.339 0.000 1.002 31 V HN 0.713 nan 8.190 nan 0.000 0.464 32 N N 3.990 122.696 118.700 0.009 0.000 2.457 32 N HA 0.499 5.239 4.740 -0.001 0.000 0.290 32 N C 0.915 176.506 175.510 0.136 0.000 1.232 32 N CA -0.891 52.185 53.050 0.042 0.000 0.852 32 N CB 1.411 39.910 38.487 0.019 0.000 1.313 32 N HN 0.276 nan 8.380 nan 0.000 0.522 33 M N 0.498 120.165 119.600 0.111 0.000 2.149 33 M HA -0.107 4.373 4.480 -0.001 0.000 0.261 33 M C 1.120 177.535 176.300 0.192 0.000 1.064 33 M CA 1.765 57.167 55.300 0.170 0.000 1.102 33 M CB -1.055 31.601 32.600 0.092 0.000 1.369 33 M HN 0.501 nan 8.290 nan 0.000 0.408 34 E N 0.029 120.270 120.200 0.069 0.000 2.285 34 E HA 0.213 4.562 4.350 -0.001 0.000 0.194 34 E C 1.196 177.723 176.600 -0.121 0.000 0.997 34 E CA 0.807 57.193 56.400 -0.022 0.000 0.845 34 E CB 0.030 29.716 29.700 -0.022 0.000 0.782 34 E HN 0.603 nan 8.360 nan 0.000 0.491 35 G N -0.958 107.798 108.800 -0.073 0.000 2.373 35 G HA2 0.133 4.092 3.960 -0.001 0.000 0.250 35 G HA3 0.133 4.092 3.960 -0.001 0.000 0.250 35 G C -1.393 173.517 174.900 0.017 0.000 1.304 35 G CA -0.852 44.162 45.100 -0.143 0.000 0.948 35 G HN -0.006 nan 8.290 nan 0.000 0.474 36 I N 0.625 121.187 120.570 -0.013 0.000 2.603 36 I HA 0.624 4.793 4.170 -0.001 0.000 0.300 36 I C -0.165 175.864 176.117 -0.146 0.000 1.017 36 I CA -0.593 60.670 61.300 -0.061 0.000 1.098 36 I CB 2.182 40.160 38.000 -0.037 0.000 1.279 36 I HN 0.495 nan 8.210 nan 0.000 0.437 37 Q N 5.406 125.090 119.800 -0.193 0.000 2.389 37 Q HA 0.680 5.019 4.340 -0.001 0.000 0.277 37 Q C -1.250 174.577 176.000 -0.288 0.000 1.082 37 Q CA -0.665 55.007 55.803 -0.219 0.000 0.810 37 Q CB 3.434 32.087 28.738 -0.141 0.000 1.374 37 Q HN 0.505 nan 8.270 nan 0.000 0.422 38 M N 1.955 121.366 119.600 -0.316 0.000 2.421 38 M HA 0.568 5.048 4.480 -0.001 0.000 0.287 38 M C -2.088 174.064 176.300 -0.246 0.000 1.183 38 M CA -0.423 54.702 55.300 -0.292 0.000 0.916 38 M CB 2.409 34.771 32.600 -0.397 0.000 1.701 38 M HN 0.738 nan 8.290 nan 0.000 0.470 39 R N 3.116 123.500 120.500 -0.193 0.000 2.518 39 R HA 0.804 5.143 4.340 -0.001 0.000 0.287 39 R C -2.333 173.893 176.300 -0.123 0.000 1.135 39 R CA -0.174 55.828 56.100 -0.163 0.000 0.967 39 R CB 1.851 32.074 30.300 -0.129 0.000 1.212 39 R HN 0.837 nan 8.270 nan 0.000 0.422 40 A N 4.659 127.422 122.820 -0.095 0.000 2.593 40 A HA 0.679 4.998 4.320 -0.001 0.000 0.290 40 A C -1.309 176.374 177.584 0.166 0.000 1.126 40 A CA -0.814 51.233 52.037 0.018 0.000 0.695 40 A CB 1.314 20.300 19.000 -0.023 0.000 1.290 40 A HN 0.583 nan 8.150 nan 0.000 0.414 41 I N 1.536 122.218 120.570 0.186 0.000 2.525 41 I HA 0.293 4.462 4.170 -0.001 0.000 0.301 41 I C -0.309 175.919 176.117 0.184 0.000 0.992 41 I CA -0.708 60.677 61.300 0.142 0.000 1.162 41 I CB 1.756 39.782 38.000 0.042 0.000 1.332 41 I HN 0.823 nan 8.210 nan 0.000 0.458 42 D N 5.916 126.295 120.400 -0.035 0.000 2.341 42 D HA 0.133 4.772 4.640 -0.001 0.000 0.245 42 D C -2.140 174.142 176.300 -0.030 0.000 1.106 42 D CA -1.528 52.367 54.000 -0.175 0.000 0.905 42 D CB 1.496 42.096 40.800 -0.333 0.000 1.202 42 D HN 0.144 nan 8.370 nan 0.000 0.426 43 P HA -0.251 nan 4.420 nan 0.000 0.217 43 P C 1.624 178.943 177.300 0.031 0.000 1.158 43 P CA 2.604 65.725 63.100 0.035 0.000 0.887 43 P CB -0.096 31.631 31.700 0.045 0.000 0.792 44 S N -1.702 114.024 115.700 0.044 0.000 2.442 44 S HA -0.127 4.342 4.470 -0.001 0.000 0.236 44 S C 1.039 175.655 174.600 0.027 0.000 1.007 44 S CA 0.664 58.904 58.200 0.067 0.000 0.965 44 S CB -0.831 62.463 63.200 0.156 0.000 0.773 44 S HN 0.061 nan 8.310 nan 0.000 0.504 45 R N -0.888 119.602 120.500 -0.017 0.000 3.527 45 R HA -0.105 4.234 4.340 -0.001 0.000 0.288 45 R C -0.021 176.218 176.300 -0.102 0.000 1.146 45 R CA 0.614 56.685 56.100 -0.047 0.000 0.778 45 R CB -2.155 28.135 30.300 -0.017 0.000 1.289 45 R HN 0.460 nan 8.270 nan 0.000 0.454 46 V N -1.035 118.755 119.914 -0.207 0.000 3.307 46 V HA 0.112 4.231 4.120 -0.001 0.000 0.244 46 V C 0.714 176.579 176.094 -0.382 0.000 1.196 46 V CA 0.894 62.987 62.300 -0.345 0.000 1.132 46 V CB 1.313 32.733 31.823 -0.671 0.000 0.875 46 V HN 0.074 nan 8.190 nan 0.000 0.468 47 V N 1.988 121.662 119.914 -0.400 0.000 2.417 47 V HA 0.475 4.594 4.120 -0.001 0.000 0.291 47 V C -0.626 175.347 176.094 -0.202 0.000 1.024 47 V CA -0.423 61.652 62.300 -0.375 0.000 0.861 47 V CB 2.063 33.509 31.823 -0.629 0.000 0.985 47 V HN 0.290 nan 8.190 nan 0.000 0.436 48 L N 6.123 127.267 121.223 -0.133 0.000 2.307 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.284 48 L C -0.893 175.917 176.870 -0.100 0.000 1.023 48 L CA -0.326 54.472 54.840 -0.070 0.000 0.810 48 L CB 1.736 43.751 42.059 -0.074 0.000 1.231 48 L HN 0.460 nan 8.230 nan 0.000 0.423 49 V N 3.288 123.157 119.914 -0.075 0.000 2.628 49 V HA 0.505 4.625 4.120 -0.001 0.000 0.306 49 V C -1.011 174.912 176.094 -0.286 0.000 1.045 49 V CA -0.565 61.559 62.300 -0.294 0.000 0.905 49 V CB 1.895 33.608 31.823 -0.183 0.000 0.997 49 V HN 0.786 nan 8.190 nan 0.000 0.436 50 D N 2.579 122.744 120.400 -0.391 0.000 2.896 50 D HA 0.650 5.289 4.640 -0.001 0.000 0.241 50 D C -1.501 174.578 176.300 -0.369 0.000 1.188 50 D CA -0.334 53.480 54.000 -0.311 0.000 0.879 50 D CB 1.972 42.629 40.800 -0.239 0.000 1.553 50 D HN 0.475 nan 8.370 nan 0.000 0.515 51 L N 3.811 124.838 121.223 -0.327 0.000 2.457 51 L HA 0.584 4.923 4.340 -0.001 0.000 0.266 51 L C -1.862 174.836 176.870 -0.286 0.000 0.979 51 L CA -0.499 54.134 54.840 -0.346 0.000 0.857 51 L CB 1.464 43.284 42.059 -0.399 0.000 1.213 51 L HN 0.345 nan 8.230 nan 0.000 0.418 52 N N 4.863 123.420 118.700 -0.238 0.000 2.444 52 N HA 0.550 5.289 4.740 -0.001 0.000 0.262 52 N C -1.576 173.842 175.510 -0.152 0.000 0.974 52 N CA -0.206 52.736 53.050 -0.180 0.000 0.933 52 N CB 0.990 39.391 38.487 -0.144 0.000 1.137 52 N HN 0.670 nan 8.380 nan 0.000 0.498 53 L N 5.226 126.381 121.223 -0.113 0.000 2.356 53 L HA 0.498 4.837 4.340 -0.001 0.000 0.264 53 L C -2.159 174.732 176.870 0.036 0.000 1.029 53 L CA -1.846 52.977 54.840 -0.029 0.000 0.897 53 L CB 1.423 43.517 42.059 0.057 0.000 1.256 53 L HN 0.364 nan 8.230 nan 0.000 0.444 54 P HA -0.020 nan 4.420 nan 0.000 0.269 54 P C 0.773 178.030 177.300 -0.071 0.000 1.209 54 P CA -0.170 62.890 63.100 -0.067 0.000 0.776 54 P CB 0.837 32.498 31.700 -0.065 0.000 0.876 55 E N 3.164 123.167 120.200 -0.328 0.000 2.149 55 E HA -0.316 4.034 4.350 -0.001 0.000 0.215 55 E C 1.567 178.121 176.600 -0.077 0.000 1.055 55 E CA 1.901 57.941 56.400 -0.599 0.000 0.870 55 E CB -0.461 28.926 29.700 -0.522 0.000 0.764 55 E HN 0.351 nan 8.360 nan 0.000 0.463 56 M N 0.087 119.662 119.600 -0.041 0.000 2.177 56 M HA -0.267 4.213 4.480 -0.001 0.000 0.248 56 M C 2.266 178.588 176.300 0.037 0.000 1.091 56 M CA 1.572 56.879 55.300 0.012 0.000 1.065 56 M CB -0.466 32.127 32.600 -0.012 0.000 1.345 56 M HN 0.193 nan 8.290 nan 0.000 0.397 57 L N -2.002 119.217 121.223 -0.007 0.000 2.418 57 L HA 0.006 4.345 4.340 -0.001 0.000 0.218 57 L C 0.328 177.140 176.870 -0.097 0.000 1.125 57 L CA -0.107 54.660 54.840 -0.121 0.000 0.835 57 L CB -0.359 41.517 42.059 -0.304 0.000 0.953 57 L HN -0.001 nan 8.230 nan 0.000 0.454 58 F N -0.262 119.822 119.950 0.223 0.000 2.394 58 F HA 0.119 4.646 4.527 -0.001 0.000 0.340 58 F C 1.746 177.672 175.800 0.211 0.000 1.105 58 F CA -0.271 57.916 58.000 0.313 0.000 1.124 58 F CB 1.160 40.375 39.000 0.357 0.000 1.145 58 F HN -0.118 nan 8.300 nan 0.000 0.505 59 S N 0.764 116.662 115.700 0.329 0.000 2.402 59 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 59 S C 0.581 175.316 174.600 0.224 0.000 1.021 59 S CA 0.667 58.987 58.200 0.200 0.000 0.974 59 S CB -0.013 63.256 63.200 0.115 0.000 0.800 59 S HN 0.559 nan 8.310 nan 0.000 0.484 60 K N -0.199 120.373 120.400 0.288 0.000 2.471 60 K HA 0.354 4.673 4.320 -0.001 0.000 0.252 60 K C -2.450 174.337 176.600 0.312 0.000 0.938 60 K CA -0.640 55.797 56.287 0.250 0.000 0.796 60 K CB 1.800 34.404 32.500 0.175 0.000 1.161 60 K HN 0.301 nan 8.250 nan 0.000 0.425 61 Y N 1.666 122.039 120.300 0.121 0.000 2.326 61 Y HA 0.324 4.873 4.550 -0.002 0.000 0.329 61 Y C -1.014 174.912 175.900 0.043 0.000 0.973 61 Y CA -0.278 57.849 58.100 0.045 0.000 1.162 61 Y CB 1.730 40.222 38.460 0.054 0.000 1.147 61 Y HN 0.485 nan 8.280 nan 0.000 0.456 62 S N 6.140 121.680 115.700 -0.266 0.000 2.571 62 S HA 0.528 4.997 4.470 -0.001 0.000 0.238 62 S C -1.861 172.643 174.600 -0.160 0.000 1.153 62 S CA -0.602 57.523 58.200 -0.124 0.000 1.141 62 S CB -0.185 63.008 63.200 -0.011 0.000 1.133 62 S HN 0.508 nan 8.310 nan 0.000 0.464 63 V N 3.541 123.353 119.914 -0.169 0.000 2.370 63 V HA 0.593 4.713 4.120 -0.001 0.000 0.279 63 V C 1.223 177.321 176.094 0.006 0.000 1.029 63 V CA -0.592 61.659 62.300 -0.082 0.000 0.870 63 V CB 1.546 33.292 31.823 -0.127 0.000 0.984 63 V HN 0.829 nan 8.190 nan 0.000 0.451 64 E N 3.098 123.323 120.200 0.043 0.000 2.190 64 E HA 0.037 4.386 4.350 -0.001 0.000 0.191 64 E C 0.625 177.246 176.600 0.036 0.000 0.978 64 E CA 1.179 57.599 56.400 0.032 0.000 0.839 64 E CB 0.740 30.452 29.700 0.021 0.000 0.787 64 E HN 0.946 nan 8.360 nan 0.000 0.473 65 S N -0.507 115.227 115.700 0.056 0.000 2.537 65 S HA 0.357 4.826 4.470 -0.001 0.000 0.270 65 S C -0.894 173.746 174.600 0.066 0.000 1.142 65 S CA -0.988 57.242 58.200 0.050 0.000 0.870 65 S CB 1.444 64.668 63.200 0.040 0.000 1.112 65 S HN 0.033 nan 8.310 nan 0.000 0.466 66 E N 1.319 121.544 120.200 0.043 0.000 2.159 66 E HA 0.175 4.524 4.350 -0.001 0.000 0.272 66 E C -0.348 176.276 176.600 0.041 0.000 1.138 66 E CA 0.226 56.645 56.400 0.031 0.000 0.915 66 E CB 0.389 30.101 29.700 0.019 0.000 1.028 66 E HN 0.496 nan 8.360 nan 0.000 0.423 67 E N 1.287 121.522 120.200 0.057 0.000 2.207 67 E HA 0.476 4.825 4.350 -0.001 0.000 0.270 67 E C -0.873 175.757 176.600 0.050 0.000 0.927 67 E CA -0.900 55.548 56.400 0.081 0.000 0.799 67 E CB 1.827 31.634 29.700 0.179 0.000 1.172 67 E HN 0.487 nan 8.360 nan 0.000 0.404 68 A N 3.029 125.872 122.820 0.038 0.000 2.331 68 A HA 0.584 4.904 4.320 -0.001 0.000 0.283 68 A C -0.265 177.339 177.584 0.033 0.000 1.142 68 A CA -0.301 51.748 52.037 0.020 0.000 0.812 68 A CB -0.241 18.758 19.000 -0.003 0.000 1.074 68 A HN 0.566 nan 8.150 nan 0.000 0.497 69 I N -1.188 119.392 120.570 0.017 0.000 2.722 69 I HA 0.850 5.019 4.170 -0.001 0.000 0.295 69 I C -0.368 175.640 176.117 -0.182 0.000 1.161 69 I CA -0.893 60.410 61.300 0.006 0.000 1.032 69 I CB 2.377 40.470 38.000 0.154 0.000 1.244 69 I HN 0.698 nan 8.210 nan 0.000 0.421 70 A N 4.718 127.418 122.820 -0.200 0.000 2.398 70 A HA 0.937 5.256 4.320 -0.001 0.000 0.301 70 A C -1.176 176.236 177.584 -0.287 0.000 1.041 70 A CA -0.476 51.335 52.037 -0.376 0.000 0.711 70 A CB 1.033 19.913 19.000 -0.201 0.000 1.240 70 A HN 0.923 nan 8.150 nan 0.000 0.420 71 F N -0.363 119.469 119.950 -0.197 0.000 2.662 71 F HA 0.553 5.080 4.527 -0.000 0.000 0.312 71 F C -0.516 175.219 175.800 -0.107 0.000 1.113 71 F CA -1.385 56.508 58.000 -0.178 0.000 0.951 71 F CB 0.894 39.730 39.000 -0.273 0.000 1.344 71 F HN 0.476 nan 8.300 nan 0.000 0.462 72 D N 1.901 122.431 120.400 0.217 0.000 2.434 72 D HA 0.084 4.723 4.640 -0.001 0.000 0.252 72 D C 0.952 177.415 176.300 0.272 0.000 1.185 72 D CA 0.392 54.497 54.000 0.175 0.000 0.886 72 D CB 1.009 41.884 40.800 0.126 0.000 1.148 72 D HN 0.709 nan 8.370 nan 0.000 0.483 73 L N 4.303 125.673 121.223 0.245 0.000 2.005 73 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 73 L C 2.625 179.645 176.870 0.249 0.000 1.072 73 L CA 0.992 56.018 54.840 0.310 0.000 0.744 73 L CB -0.259 41.966 42.059 0.277 0.000 0.895 73 L HN 0.457 nan 8.230 nan 0.000 0.433 74 K N -0.111 120.389 120.400 0.167 0.000 2.280 74 K HA -0.169 4.150 4.320 -0.001 0.000 0.202 74 K C 2.189 178.840 176.600 0.085 0.000 1.047 74 K CA 1.115 57.466 56.287 0.107 0.000 0.942 74 K CB 0.120 32.667 32.500 0.079 0.000 0.739 74 K HN 0.264 nan 8.250 nan 0.000 0.457 75 R N -0.896 119.670 120.500 0.110 0.000 2.112 75 R HA -0.037 4.302 4.340 -0.001 0.000 0.216 75 R C 2.111 178.450 176.300 0.065 0.000 1.080 75 R CA 0.584 56.725 56.100 0.068 0.000 0.996 75 R CB -0.181 30.162 30.300 0.073 0.000 0.902 75 R HN 0.132 nan 8.270 nan 0.000 0.449 76 F N 1.664 121.563 119.950 -0.085 0.000 2.113 76 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 76 F C 1.954 177.689 175.800 -0.109 0.000 1.103 76 F CA 1.005 58.904 58.000 -0.170 0.000 1.248 76 F CB -0.561 38.339 39.000 -0.167 0.000 0.999 76 F HN -0.094 nan 8.300 nan 0.000 0.475 77 L N 0.848 122.044 121.223 -0.044 0.000 2.046 77 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 77 L C 2.333 179.118 176.870 -0.142 0.000 1.077 77 L CA 1.905 56.664 54.840 -0.135 0.000 0.747 77 L CB -0.938 41.118 42.059 -0.006 0.000 0.896 77 L HN 0.050 nan 8.230 nan 0.000 0.432 78 K N -1.382 118.961 120.400 -0.094 0.000 2.063 78 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 78 K C 1.974 178.473 176.600 -0.170 0.000 1.048 78 K CA 1.543 57.775 56.287 -0.093 0.000 0.928 78 K CB -0.322 32.147 32.500 -0.053 0.000 0.713 78 K HN 0.218 nan 8.250 nan 0.000 0.442 79 V N 1.783 121.519 119.914 -0.297 0.000 2.252 79 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 79 V C 2.163 178.079 176.094 -0.296 0.000 1.056 79 V CA 1.840 63.850 62.300 -0.484 0.000 1.022 79 V CB -0.393 31.018 31.823 -0.686 0.000 0.641 79 V HN 0.295 nan 8.190 nan 0.000 0.445 80 L N -0.778 120.253 121.223 -0.321 0.000 2.191 80 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 80 L C 2.379 179.179 176.870 -0.117 0.000 1.103 80 L CA 1.364 56.064 54.840 -0.233 0.000 0.769 80 L CB -0.609 41.271 42.059 -0.299 0.000 0.908 80 L HN 0.261 nan 8.230 nan 0.000 0.438 81 K N 0.211 120.550 120.400 -0.103 0.000 2.519 81 K HA -0.092 4.228 4.320 -0.001 0.000 0.196 81 K C 1.610 178.193 176.600 -0.028 0.000 1.041 81 K CA 0.815 57.071 56.287 -0.051 0.000 0.954 81 K CB -0.037 32.439 32.500 -0.041 0.000 0.774 81 K HN 0.347 nan 8.250 nan 0.000 0.480 82 L N -0.070 121.137 121.223 -0.027 0.000 2.585 82 L HA 0.168 4.507 4.340 -0.001 0.000 0.226 82 L C 0.665 177.538 176.870 0.005 0.000 1.113 82 L CA -0.533 54.311 54.840 0.007 0.000 0.876 82 L CB 0.138 42.227 42.059 0.050 0.000 1.072 82 L HN -0.039 nan 8.230 nan 0.000 0.468 83 A N 1.088 123.901 122.820 -0.011 0.000 2.520 83 A HA 0.268 4.588 4.320 -0.001 0.000 0.245 83 A C 0.435 178.017 177.584 -0.003 0.000 1.072 83 A CA 0.032 52.063 52.037 -0.009 0.000 0.761 83 A CB 0.111 19.106 19.000 -0.009 0.000 1.004 83 A HN 0.267 nan 8.150 nan 0.000 0.499 84 R N 1.500 121.997 120.500 -0.005 0.000 2.541 84 R HA 0.269 4.608 4.340 -0.001 0.000 0.263 84 R C 1.767 178.064 176.300 -0.005 0.000 1.112 84 R CA 0.221 56.318 56.100 -0.004 0.000 1.170 84 R CB 0.649 30.946 30.300 -0.006 0.000 1.167 84 R HN 0.948 nan 8.270 nan 0.000 0.582 85 S N 0.757 116.453 115.700 -0.005 0.000 2.412 85 S HA -0.254 4.215 4.470 -0.001 0.000 0.246 85 S C 1.368 175.960 174.600 -0.012 0.000 1.073 85 S CA 1.800 59.996 58.200 -0.007 0.000 1.186 85 S CB 0.003 63.198 63.200 -0.008 0.000 1.084 85 S HN 0.537 nan 8.310 nan 0.000 0.434 86 R N 0.612 121.103 120.500 -0.016 0.000 2.393 86 R HA 0.210 4.549 4.340 -0.001 0.000 0.244 86 R C -0.647 175.636 176.300 -0.029 0.000 0.920 86 R CA -0.136 55.950 56.100 -0.024 0.000 1.076 86 R CB 0.048 30.334 30.300 -0.022 0.000 1.119 86 R HN 0.440 nan 8.270 nan 0.000 0.524 87 D N 2.173 122.558 120.400 -0.024 0.000 2.533 87 D HA -0.032 4.607 4.640 -0.001 0.000 0.236 87 D C 0.172 176.451 176.300 -0.034 0.000 1.137 87 D CA 1.013 54.995 54.000 -0.030 0.000 0.867 87 D CB 0.954 41.736 40.800 -0.030 0.000 1.170 87 D HN -0.054 nan 8.370 nan 0.000 0.474 88 T N 2.042 116.572 114.554 -0.039 0.000 2.899 88 T HA 0.313 4.662 4.350 -0.001 0.000 0.295 88 T C 0.254 174.938 174.700 -0.028 0.000 1.033 88 T CA -0.497 61.586 62.100 -0.029 0.000 1.084 88 T CB 0.768 69.628 68.868 -0.014 0.000 0.979 88 T HN 0.190 nan 8.240 nan 0.000 0.532 89 L N 3.193 124.432 121.223 0.027 0.000 2.341 89 L HA 0.705 5.045 4.340 -0.001 0.000 0.278 89 L C -1.153 175.735 176.870 0.031 0.000 1.005 89 L CA -0.553 54.288 54.840 0.001 0.000 0.818 89 L CB 1.473 43.549 42.059 0.028 0.000 1.259 89 L HN 0.423 nan 8.230 nan 0.000 0.418 90 V N 6.183 126.070 119.914 -0.045 0.000 2.495 90 V HA 0.506 4.625 4.120 -0.001 0.000 0.298 90 V C -0.187 175.968 176.094 0.103 0.000 1.031 90 V CA -0.539 61.798 62.300 0.061 0.000 0.871 90 V CB 1.600 33.488 31.823 0.109 0.000 0.988 90 V HN 0.644 nan 8.190 nan 0.000 0.432 91 L N 5.403 126.727 121.223 0.169 0.000 2.341 91 L HA 0.745 5.084 4.340 -0.001 0.000 0.278 91 L C -0.153 176.902 176.870 0.308 0.000 1.005 91 L CA -0.547 54.430 54.840 0.229 0.000 0.818 91 L CB 1.746 43.938 42.059 0.221 0.000 1.259 91 L HN 0.617 nan 8.230 nan 0.000 0.418 92 R N 3.293 123.895 120.500 0.170 0.000 2.510 92 R HA 0.339 4.678 4.340 -0.001 0.000 0.287 92 R C -1.503 174.561 176.300 -0.394 0.000 1.084 92 R CA -0.708 55.325 56.100 -0.113 0.000 0.934 92 R CB 2.050 32.367 30.300 0.028 0.000 1.201 92 R HN 0.569 nan 8.270 nan 0.000 0.431 93 K N 2.779 122.544 120.400 -1.059 0.000 2.235 93 K HA 0.475 4.794 4.320 -0.001 0.000 0.266 93 K C -0.599 175.716 176.600 -0.474 0.000 0.980 93 K CA -0.444 55.426 56.287 -0.694 0.000 0.849 93 K CB 1.731 33.789 32.500 -0.737 0.000 1.098 93 K HN 0.789 nan 8.250 nan 0.000 0.445 94 G N 1.001 109.658 108.800 -0.238 0.000 2.887 94 G HA2 0.332 4.291 3.960 -0.001 0.000 0.277 94 G HA3 0.332 4.291 3.960 -0.001 0.000 0.277 94 G C 0.215 175.062 174.900 -0.089 0.000 1.346 94 G CA -0.827 44.182 45.100 -0.151 0.000 1.058 94 G HN 0.634 nan 8.290 nan 0.000 0.535 95 G N -0.607 108.159 108.800 -0.057 0.000 3.337 95 G HA2 0.400 4.359 3.960 -0.001 0.000 0.226 95 G HA3 0.400 4.359 3.960 -0.001 0.000 0.226 95 G C 0.225 175.124 174.900 -0.001 0.000 1.295 95 G CA 0.646 45.728 45.100 -0.030 0.000 1.427 95 G HN 0.801 nan 8.290 nan 0.000 0.535 96 E N -1.860 118.351 120.200 0.018 0.000 2.430 96 E HA 0.217 4.566 4.350 -0.001 0.000 0.279 96 E C -1.047 175.597 176.600 0.073 0.000 1.003 96 E CA -1.182 55.262 56.400 0.073 0.000 0.801 96 E CB 0.394 30.181 29.700 0.145 0.000 1.313 96 E HN -0.140 nan 8.360 nan 0.000 0.459 97 N N 0.567 119.286 118.700 0.032 0.000 3.127 97 N HA 0.253 4.993 4.740 -0.001 0.000 0.317 97 N C -1.903 173.325 175.510 -0.471 0.000 1.242 97 N CA 0.311 53.264 53.050 -0.162 0.000 1.203 97 N CB -0.605 37.745 38.487 -0.228 0.000 1.462 97 N HN 0.296 nan 8.380 nan 0.000 0.546 98 F N -0.265 119.676 119.950 -0.015 0.000 2.628 98 F HA 0.306 4.832 4.527 -0.001 0.000 0.309 98 F C -0.572 175.208 175.800 -0.032 0.000 1.108 98 F CA -1.086 56.907 58.000 -0.012 0.000 0.971 98 F CB 1.173 40.167 39.000 -0.010 0.000 1.279 98 F HN -0.147 nan 8.300 nan 0.000 0.441 99 L N 2.846 124.162 121.223 0.154 0.000 2.272 99 L HA 0.509 4.848 4.340 -0.001 0.000 0.289 99 L C -0.273 176.663 176.870 0.112 0.000 1.032 99 L CA -0.240 54.634 54.840 0.057 0.000 0.810 99 L CB 1.170 43.182 42.059 -0.078 0.000 1.205 99 L HN 0.616 nan 8.230 nan 0.000 0.422 100 E N 3.517 123.786 120.200 0.114 0.000 2.152 100 E HA 0.400 4.749 4.350 -0.001 0.000 0.285 100 E C -1.305 175.481 176.600 0.309 0.000 1.043 100 E CA -0.319 56.218 56.400 0.229 0.000 0.839 100 E CB 0.848 30.649 29.700 0.167 0.000 1.069 100 E HN 0.528 nan 8.360 nan 0.000 0.399 101 V N 4.116 124.234 119.914 0.339 0.000 2.357 101 V HA 0.568 4.687 4.120 -0.001 0.000 0.284 101 V C 0.453 176.566 176.094 0.031 0.000 1.018 101 V CA -0.666 61.761 62.300 0.212 0.000 0.841 101 V CB 1.585 33.521 31.823 0.188 0.000 0.991 101 V HN 0.732 nan 8.190 nan 0.000 0.437 102 G N 4.781 113.337 108.800 -0.406 0.000 2.470 102 G HA2 0.680 4.639 3.960 -0.001 0.000 0.320 102 G HA3 0.680 4.639 3.960 -0.001 0.000 0.320 102 G C -0.937 173.597 174.900 -0.610 0.000 1.245 102 G CA -0.603 43.749 45.100 -1.247 0.000 0.935 102 G HN 0.621 nan 8.290 nan 0.000 0.476 103 L N 3.494 124.425 121.223 -0.486 0.000 2.297 103 L HA 0.375 4.714 4.340 -0.001 0.000 0.277 103 L C -0.308 176.417 176.870 -0.242 0.000 1.040 103 L CA -0.465 54.227 54.840 -0.247 0.000 0.867 103 L CB 0.998 42.994 42.059 -0.104 0.000 1.244 103 L HN 0.216 nan 8.230 nan 0.000 0.433 104 L N 3.322 124.432 121.223 -0.189 0.000 2.265 104 L HA 0.775 5.114 4.340 -0.001 0.000 0.289 104 L C 0.592 177.430 176.870 -0.054 0.000 1.033 104 L CA -0.179 54.590 54.840 -0.117 0.000 0.814 104 L CB 1.308 43.325 42.059 -0.071 0.000 1.203 104 L HN 0.720 nan 8.230 nan 0.000 0.423 105 G N 1.598 110.377 108.800 -0.035 0.000 2.696 105 G HA2 0.067 4.027 3.960 -0.001 0.000 0.151 105 G HA3 0.067 4.027 3.960 -0.001 0.000 0.151 105 G C -0.218 174.677 174.900 -0.007 0.000 1.197 105 G CA -0.147 44.941 45.100 -0.019 0.000 1.053 105 G HN 0.379 nan 8.290 nan 0.000 0.546 106 D N 0.864 121.259 120.400 -0.007 0.000 2.133 106 D HA 0.042 4.681 4.640 -0.001 0.000 0.195 106 D C 0.625 176.925 176.300 0.001 0.000 0.997 106 D CA 1.333 55.332 54.000 -0.002 0.000 0.840 106 D CB 0.136 40.934 40.800 -0.003 0.000 0.947 106 D HN 0.417 nan 8.370 nan 0.000 0.452 107 E N -0.041 120.156 120.200 -0.005 0.000 2.207 107 E HA 0.416 4.766 4.350 -0.001 0.000 0.270 107 E C -0.658 175.933 176.600 -0.015 0.000 0.927 107 E CA -0.732 55.665 56.400 -0.004 0.000 0.799 107 E CB 1.075 30.770 29.700 -0.008 0.000 1.172 107 E HN -0.116 nan 8.360 nan 0.000 0.404 108 N N 0.720 119.421 118.700 0.003 0.000 2.408 108 N HA 0.434 5.173 4.740 -0.001 0.000 0.280 108 N C -1.351 174.131 175.510 -0.047 0.000 1.002 108 N CA -0.364 52.676 53.050 -0.017 0.000 0.907 108 N CB 1.693 40.246 38.487 0.110 0.000 1.161 108 N HN 0.284 nan 8.380 nan 0.000 0.488 109 T N 1.419 115.849 114.554 -0.207 0.000 2.848 109 T HA 0.430 4.780 4.350 -0.001 0.000 0.285 109 T C -0.957 173.510 174.700 -0.387 0.000 0.995 109 T CA -0.448 61.537 62.100 -0.191 0.000 0.970 109 T CB 0.753 69.554 68.868 -0.112 0.000 0.976 109 T HN 0.303 nan 8.240 nan 0.000 0.441 110 W N 2.587 123.817 121.300 -0.115 0.000 2.600 110 W HA 0.683 5.342 4.660 -0.002 0.000 0.325 110 W C -1.010 175.406 176.519 -0.171 0.000 1.034 110 W CA -0.874 56.438 57.345 -0.055 0.000 1.226 110 W CB 1.062 30.489 29.460 -0.056 0.000 1.379 110 W HN 0.506 nan 8.180 nan 0.000 0.466 111 F N 2.913 122.993 119.950 0.216 0.000 2.458 111 F HA 0.492 5.018 4.527 -0.001 0.000 0.330 111 F C 0.497 176.391 175.800 0.156 0.000 1.082 111 F CA -1.181 56.907 58.000 0.147 0.000 0.995 111 F CB 1.351 40.410 39.000 0.099 0.000 1.170 111 F HN -0.115 nan 8.300 nan 0.000 0.478 112 K N 4.123 124.688 120.400 0.275 0.000 2.293 112 K HA 0.600 4.920 4.320 -0.001 0.000 0.267 112 K C -1.303 175.499 176.600 0.336 0.000 1.010 112 K CA -0.398 56.012 56.287 0.206 0.000 0.875 112 K CB 1.509 33.959 32.500 -0.084 0.000 1.106 112 K HN 0.551 nan 8.250 nan 0.000 0.450 113 L N 3.667 125.109 121.223 0.364 0.000 2.381 113 L HA 0.591 4.930 4.340 -0.001 0.000 0.268 113 L C -2.343 174.674 176.870 0.244 0.000 0.997 113 L CA -2.336 52.687 54.840 0.305 0.000 0.818 113 L CB 1.859 43.985 42.059 0.112 0.000 1.310 113 L HN 0.352 nan 8.230 nan 0.000 0.416 114 P HA 0.234 nan 4.420 nan 0.000 0.274 114 P C -1.022 176.146 177.300 -0.220 0.000 1.237 114 P CA -0.254 62.583 63.100 -0.440 0.000 0.793 114 P CB 1.019 32.504 31.700 -0.358 0.000 0.977 115 L N 2.567 123.621 121.223 -0.282 0.000 2.312 115 L HA 0.463 4.802 4.340 -0.001 0.000 0.281 115 L C 1.001 177.799 176.870 -0.121 0.000 1.070 115 L CA -0.938 53.831 54.840 -0.117 0.000 0.805 115 L CB 0.594 42.597 42.059 -0.093 0.000 1.174 115 L HN 0.336 nan 8.230 nan 0.000 0.434 116 I N -2.234 118.296 120.570 -0.067 0.000 2.924 116 I HA 0.433 4.602 4.170 -0.001 0.000 0.316 116 I C -0.490 175.591 176.117 -0.059 0.000 1.014 116 I CA -0.904 60.360 61.300 -0.061 0.000 1.106 116 I CB 1.101 39.080 38.000 -0.036 0.000 1.311 116 I HN 0.396 nan 8.210 nan 0.000 0.502 117 D N 2.931 123.303 120.400 -0.046 0.000 2.426 117 D HA 0.236 4.875 4.640 -0.001 0.000 0.261 117 D C 0.333 176.607 176.300 -0.042 0.000 1.245 117 D CA 0.488 54.464 54.000 -0.039 0.000 0.917 117 D CB 0.879 41.662 40.800 -0.028 0.000 1.123 117 D HN 0.674 nan 8.370 nan 0.000 0.508 118 A N 3.726 126.519 122.820 -0.044 0.000 3.074 118 A HA 0.105 4.424 4.320 -0.001 0.000 0.251 118 A C 0.385 177.943 177.584 -0.044 0.000 1.695 118 A CA -0.388 51.616 52.037 -0.055 0.000 1.343 118 A CB -0.563 18.408 19.000 -0.047 0.000 1.078 118 A HN 0.362 nan 8.150 nan 0.000 0.644 119 N N 0.368 119.045 118.700 -0.038 0.000 2.626 119 N HA 0.368 5.108 4.740 -0.001 0.000 0.242 119 N C -1.077 174.419 175.510 -0.023 0.000 1.005 119 N CA 0.230 53.264 53.050 -0.026 0.000 0.905 119 N CB 1.077 39.553 38.487 -0.017 0.000 1.128 119 N HN 0.171 nan 8.380 nan 0.000 0.512 120 T N 2.807 117.345 114.554 -0.027 0.000 2.881 120 T HA 0.541 4.890 4.350 -0.001 0.000 0.290 120 T C -2.438 172.250 174.700 -0.021 0.000 1.000 120 T CA -1.279 60.808 62.100 -0.022 0.000 0.978 120 T CB 0.805 69.652 68.868 -0.035 0.000 0.997 120 T HN 0.328 nan 8.240 nan 0.000 0.443 121 P HA 0.331 nan 4.420 nan 0.000 0.272 121 P C -0.404 176.884 177.300 -0.020 0.000 1.240 121 P CA -0.522 62.570 63.100 -0.013 0.000 0.791 121 P CB 0.611 32.307 31.700 -0.006 0.000 0.978 122 E N 0.498 120.686 120.200 -0.020 0.000 2.392 122 E HA 0.277 4.626 4.350 -0.001 0.000 0.264 122 E C -0.094 176.492 176.600 -0.022 0.000 1.024 122 E CA 0.156 56.542 56.400 -0.024 0.000 0.903 122 E CB 0.341 30.029 29.700 -0.021 0.000 0.963 122 E HN 0.339 nan 8.360 nan 0.000 0.432 123 I N 2.595 123.148 120.570 -0.029 0.000 2.656 123 I HA 0.119 4.288 4.170 -0.001 0.000 0.292 123 I C -0.266 175.832 176.117 -0.032 0.000 1.144 123 I CA -0.678 60.606 61.300 -0.028 0.000 1.038 123 I CB 1.970 39.951 38.000 -0.031 0.000 1.244 123 I HN 0.152 nan 8.210 nan 0.000 0.420 124 E N 6.286 126.470 120.200 -0.026 0.000 2.156 124 E HA 0.338 4.687 4.350 -0.001 0.000 0.279 124 E C -0.529 176.055 176.600 -0.027 0.000 0.965 124 E CA -0.595 55.790 56.400 -0.026 0.000 0.789 124 E CB 2.878 32.567 29.700 -0.018 0.000 1.098 124 E HN 0.515 nan 8.360 nan 0.000 0.397 125 I N 5.014 125.565 120.570 -0.032 0.000 2.329 125 I HA 0.096 4.265 4.170 -0.001 0.000 0.295 125 I C -1.974 174.134 176.117 -0.015 0.000 1.109 125 I CA -1.735 59.546 61.300 -0.031 0.000 1.297 125 I CB 0.407 38.380 38.000 -0.045 0.000 1.433 125 I HN 0.138 nan 8.210 nan 0.000 0.509 126 P HA 0.094 nan 4.420 nan 0.000 0.271 126 P C -0.344 176.966 177.300 0.017 0.000 1.233 126 P CA -0.210 62.892 63.100 0.003 0.000 0.764 126 P CB 0.749 32.451 31.700 0.004 0.000 0.825 127 S N 4.165 119.877 115.700 0.020 0.000 2.552 127 S HA 0.233 4.703 4.470 -0.001 0.000 0.289 127 S C -0.123 174.502 174.600 0.042 0.000 1.304 127 S CA -0.232 57.991 58.200 0.040 0.000 1.063 127 S CB -0.266 62.951 63.200 0.028 0.000 0.848 127 S HN 0.402 nan 8.310 nan 0.000 0.499 128 L N 3.320 124.589 121.223 0.077 0.000 2.434 128 L HA 0.499 4.839 4.340 -0.001 0.000 0.260 128 L C -2.287 174.633 176.870 0.083 0.000 0.983 128 L CA -2.209 52.673 54.840 0.071 0.000 0.820 128 L CB 2.633 44.740 42.059 0.080 0.000 1.361 128 L HN 0.565 nan 8.230 nan 0.000 0.410 129 P HA 0.055 nan 4.420 nan 0.000 0.244 129 P C -0.675 176.592 177.300 -0.055 0.000 1.769 129 P CA -0.345 62.700 63.100 -0.092 0.000 1.102 129 P CB -0.396 31.253 31.700 -0.085 0.000 1.937 130 W N 3.012 124.288 121.300 -0.039 0.000 2.253 130 W HA 0.229 4.888 4.660 -0.001 0.000 0.322 130 W C 0.035 176.484 176.519 -0.117 0.000 1.342 130 W CA -0.232 57.076 57.345 -0.062 0.000 1.218 130 W CB -0.126 29.307 29.460 -0.045 0.000 1.205 130 W HN 0.210 nan 8.180 nan 0.000 0.551 131 T N 0.071 114.657 114.554 0.054 0.000 3.015 131 T HA 0.194 4.543 4.350 -0.001 0.000 0.250 131 T C 0.228 174.964 174.700 0.060 0.000 1.057 131 T CA 0.104 62.142 62.100 -0.103 0.000 1.066 131 T CB 0.036 68.734 68.868 -0.283 0.000 0.959 131 T HN 0.233 nan 8.240 nan 0.000 0.488 132 V N 1.519 121.460 119.914 0.045 0.000 2.531 132 V HA 0.554 4.673 4.120 -0.001 0.000 0.301 132 V C -0.608 175.418 176.094 -0.112 0.000 1.034 132 V CA -1.093 61.125 62.300 -0.138 0.000 0.865 132 V CB 2.016 33.387 31.823 -0.753 0.000 0.995 132 V HN 0.270 nan 8.190 nan 0.000 0.424 133 K N 2.921 123.292 120.400 -0.049 0.000 2.259 133 K HA 0.903 5.222 4.320 -0.001 0.000 0.252 133 K C -0.912 175.673 176.600 -0.025 0.000 0.936 133 K CA -0.462 55.714 56.287 -0.186 0.000 0.810 133 K CB 2.157 34.406 32.500 -0.418 0.000 1.143 133 K HN 0.858 nan 8.250 nan 0.000 0.427 134 A N 2.275 125.111 122.820 0.025 0.000 2.549 134 A HA 0.527 4.846 4.320 -0.001 0.000 0.297 134 A C -1.562 176.068 177.584 0.076 0.000 1.061 134 A CA -0.681 51.407 52.037 0.085 0.000 0.690 134 A CB 1.768 20.869 19.000 0.169 0.000 1.287 134 A HN 0.363 nan 8.150 nan 0.000 0.402 135 V N 2.432 122.386 119.914 0.066 0.000 2.328 135 V HA 0.554 4.673 4.120 -0.001 0.000 0.278 135 V C 0.122 176.261 176.094 0.075 0.000 1.021 135 V CA -0.331 62.005 62.300 0.060 0.000 0.838 135 V CB 0.684 32.529 31.823 0.037 0.000 0.999 135 V HN 1.117 nan 8.190 nan 0.000 0.447 136 V N 3.362 123.327 119.914 0.085 0.000 3.046 136 V HA 0.679 4.799 4.120 -0.001 0.000 0.316 136 V C -0.380 175.738 176.094 0.040 0.000 1.104 136 V CA -1.155 61.190 62.300 0.075 0.000 1.006 136 V CB 2.149 34.036 31.823 0.106 0.000 1.058 136 V HN 0.571 nan 8.190 nan 0.000 0.440 137 L N 2.231 123.466 121.223 0.019 0.000 2.326 137 L HA 0.508 4.847 4.340 -0.001 0.000 0.278 137 L C 1.911 178.764 176.870 -0.028 0.000 1.092 137 L CA 0.033 54.870 54.840 -0.005 0.000 0.810 137 L CB 1.341 43.394 42.059 -0.009 0.000 1.153 137 L HN 0.983 nan 8.230 nan 0.000 0.439 138 A N 3.491 126.285 122.820 -0.042 0.000 1.940 138 A HA -0.220 4.099 4.320 -0.001 0.000 0.221 138 A C 2.158 179.695 177.584 -0.078 0.000 1.190 138 A CA 2.317 54.315 52.037 -0.065 0.000 0.647 138 A CB -1.200 17.748 19.000 -0.087 0.000 0.821 138 A HN 1.016 nan 8.150 nan 0.000 0.457 139 G N -0.748 108.012 108.800 -0.067 0.000 2.476 139 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.218 139 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.218 139 G C 1.799 176.648 174.900 -0.085 0.000 1.164 139 G CA 1.889 46.949 45.100 -0.067 0.000 0.768 139 G HN 0.959 nan 8.290 nan 0.000 0.560 140 A N 0.703 123.474 122.820 -0.083 0.000 1.851 140 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 140 A C 2.488 179.929 177.584 -0.239 0.000 1.195 140 A CA 1.643 53.612 52.037 -0.113 0.000 0.622 140 A CB -0.594 18.371 19.000 -0.059 0.000 0.831 140 A HN 0.367 nan 8.150 nan 0.000 0.444 141 L N -0.737 120.326 121.223 -0.266 0.000 2.083 141 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 141 L C 2.551 179.251 176.870 -0.282 0.000 1.083 141 L CA 1.770 56.365 54.840 -0.408 0.000 0.752 141 L CB -0.448 41.456 42.059 -0.258 0.000 0.899 141 L HN 0.364 nan 8.230 nan 0.000 0.433 142 K N -0.129 120.169 120.400 -0.169 0.000 2.147 142 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 142 K C 2.267 178.796 176.600 -0.117 0.000 1.049 142 K CA 1.149 57.364 56.287 -0.119 0.000 0.936 142 K CB -0.103 32.345 32.500 -0.087 0.000 0.722 142 K HN 0.251 nan 8.250 nan 0.000 0.446 143 R N 0.503 120.925 120.500 -0.129 0.000 2.073 143 R HA -0.038 4.301 4.340 -0.001 0.000 0.229 143 R C 2.386 178.619 176.300 -0.113 0.000 1.120 143 R CA 1.193 57.235 56.100 -0.098 0.000 0.967 143 R CB -0.322 29.931 30.300 -0.077 0.000 0.862 143 R HN 0.172 nan 8.270 nan 0.000 0.436 144 A N 0.494 123.193 122.820 -0.202 0.000 1.883 144 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 144 A C 2.309 179.821 177.584 -0.119 0.000 1.186 144 A CA 1.617 53.523 52.037 -0.218 0.000 0.624 144 A CB -0.711 17.925 19.000 -0.606 0.000 0.822 144 A HN 0.132 nan 8.150 nan 0.000 0.444 145 V N -0.137 119.698 119.914 -0.131 0.000 2.343 145 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 145 V C 2.532 178.616 176.094 -0.017 0.000 1.051 145 V CA 2.390 64.670 62.300 -0.034 0.000 1.036 145 V CB -0.581 31.227 31.823 -0.026 0.000 0.654 145 V HN 0.590 nan 8.190 nan 0.000 0.451 146 K N -0.306 120.070 120.400 -0.039 0.000 2.057 146 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 146 K C 2.247 178.839 176.600 -0.014 0.000 1.050 146 K CA 1.362 57.633 56.287 -0.027 0.000 0.935 146 K CB -0.290 32.187 32.500 -0.037 0.000 0.715 146 K HN 0.457 nan 8.250 nan 0.000 0.439 147 A N 1.033 123.844 122.820 -0.015 0.000 1.898 147 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 147 A C 2.287 179.883 177.584 0.020 0.000 1.181 147 A CA 1.753 53.790 52.037 0.001 0.000 0.620 147 A CB -0.725 18.276 19.000 0.001 0.000 0.819 147 A HN 0.399 nan 8.150 nan 0.000 0.442 148 A N -0.134 122.707 122.820 0.035 0.000 1.892 148 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 148 A C 2.122 179.736 177.584 0.051 0.000 1.188 148 A CA 2.122 54.197 52.037 0.063 0.000 0.631 148 A CB -0.573 18.489 19.000 0.103 0.000 0.822 148 A HN 0.527 nan 8.150 nan 0.000 0.447 149 K N -1.040 119.381 120.400 0.035 0.000 2.173 149 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 149 K C 1.690 178.299 176.600 0.016 0.000 1.046 149 K CA 1.425 57.725 56.287 0.022 0.000 0.929 149 K CB -0.285 32.219 32.500 0.006 0.000 0.720 149 K HN 0.329 nan 8.250 nan 0.000 0.453 150 L N 0.116 121.347 121.223 0.013 0.000 2.187 150 L HA -0.154 4.185 4.340 -0.001 0.000 0.213 150 L C 2.011 178.889 176.870 0.015 0.000 1.100 150 L CA 1.301 56.147 54.840 0.010 0.000 0.765 150 L CB -0.329 41.734 42.059 0.008 0.000 0.904 150 L HN 0.017 nan 8.230 nan 0.000 0.437 151 V N -3.125 116.803 119.914 0.024 0.000 3.379 151 V HA 0.219 4.338 4.120 -0.001 0.000 0.249 151 V C 0.829 176.943 176.094 0.034 0.000 1.184 151 V CA 0.741 63.057 62.300 0.027 0.000 1.106 151 V CB 0.717 32.559 31.823 0.032 0.000 0.826 151 V HN 0.443 nan 8.190 nan 0.000 0.465 152 S N -0.921 114.805 115.700 0.042 0.000 2.656 152 S HA 0.155 4.624 4.470 -0.001 0.000 0.265 152 S C -0.579 174.052 174.600 0.052 0.000 1.132 152 S CA 0.103 58.335 58.200 0.052 0.000 0.819 152 S CB 1.354 64.601 63.200 0.079 0.000 1.119 152 S HN 0.406 nan 8.310 nan 0.000 0.476 153 D N 0.461 120.893 120.400 0.053 0.000 2.355 153 D HA 0.144 4.783 4.640 -0.001 0.000 0.206 153 D C 0.573 176.913 176.300 0.066 0.000 1.010 153 D CA 0.293 54.319 54.000 0.043 0.000 0.875 153 D CB 0.079 40.898 40.800 0.032 0.000 0.966 153 D HN 0.455 nan 8.370 nan 0.000 0.512 154 S N 0.207 115.958 115.700 0.084 0.000 2.568 154 S HA 0.650 5.119 4.470 -0.001 0.000 0.293 154 S C -0.531 174.158 174.600 0.148 0.000 1.089 154 S CA -1.012 57.243 58.200 0.090 0.000 0.945 154 S CB 2.615 65.826 63.200 0.019 0.000 1.077 154 S HN 0.269 nan 8.310 nan 0.000 0.485 155 I N 1.291 121.962 120.570 0.169 0.000 2.545 155 I HA 0.542 4.711 4.170 -0.001 0.000 0.292 155 I C -1.841 174.455 176.117 0.297 0.000 1.040 155 I CA -1.099 60.378 61.300 0.296 0.000 1.068 155 I CB 1.229 39.429 38.000 0.333 0.000 1.251 155 I HN 0.719 nan 8.210 nan 0.000 0.424 156 Y N 6.694 127.103 120.300 0.182 0.000 2.316 156 Y HA 0.366 4.915 4.550 -0.001 0.000 0.331 156 Y C -0.406 175.651 175.900 0.262 0.000 1.083 156 Y CA -0.173 58.019 58.100 0.152 0.000 1.206 156 Y CB 0.679 39.173 38.460 0.056 0.000 1.195 156 Y HN 0.328 nan 8.280 nan 0.000 0.497 157 F N 4.369 124.295 119.950 -0.040 0.000 2.411 157 F HA 0.488 5.014 4.527 -0.001 0.000 0.355 157 F C -0.061 175.624 175.800 -0.191 0.000 1.117 157 F CA -0.999 56.804 58.000 -0.329 0.000 1.139 157 F CB 0.508 38.965 39.000 -0.905 0.000 1.120 157 F HN 0.281 nan 8.300 nan 0.000 0.493 158 M N 3.351 122.952 119.600 0.003 0.000 2.457 158 M HA 0.772 5.252 4.480 -0.001 0.000 0.300 158 M C -0.870 175.519 176.300 0.149 0.000 1.141 158 M CA -0.790 54.617 55.300 0.178 0.000 0.901 158 M CB 2.555 35.199 32.600 0.074 0.000 1.687 158 M HN 0.554 nan 8.290 nan 0.000 0.449 159 A N 1.371 124.329 122.820 0.231 0.000 2.449 159 A HA 0.938 5.257 4.320 -0.001 0.000 0.302 159 A C -0.488 177.119 177.584 0.038 0.000 1.048 159 A CA -0.607 51.499 52.037 0.115 0.000 0.708 159 A CB 1.552 20.636 19.000 0.140 0.000 1.274 159 A HN 0.828 nan 8.150 nan 0.000 0.410 160 T N -1.037 113.497 114.554 -0.033 0.000 2.910 160 T HA 0.719 5.068 4.350 -0.001 0.000 0.287 160 T C -2.431 172.151 174.700 -0.197 0.000 1.050 160 T CA -1.758 60.288 62.100 -0.090 0.000 1.011 160 T CB 1.476 70.310 68.868 -0.056 0.000 1.195 160 T HN 0.198 nan 8.240 nan 0.000 0.540 161 P HA 0.127 nan 4.420 nan 0.000 0.225 161 P C 1.125 178.334 177.300 -0.151 0.000 1.156 161 P CA 0.601 63.424 63.100 -0.461 0.000 0.787 161 P CB 0.199 31.640 31.700 -0.432 0.000 0.802 162 E N 0.134 120.279 120.200 -0.092 0.000 2.112 162 E HA -0.048 4.301 4.350 -0.001 0.000 0.190 162 E C 0.653 177.238 176.600 -0.025 0.000 0.979 162 E CA 0.816 57.194 56.400 -0.037 0.000 0.814 162 E CB 0.091 29.774 29.700 -0.028 0.000 0.762 162 E HN 0.221 nan 8.360 nan 0.000 0.460 163 K N -0.788 119.591 120.400 -0.036 0.000 2.551 163 K HA 0.300 4.619 4.320 -0.001 0.000 0.269 163 K C -1.287 175.287 176.600 -0.043 0.000 0.949 163 K CA -0.677 55.594 56.287 -0.026 0.000 0.849 163 K CB 0.928 33.413 32.500 -0.024 0.000 1.411 163 K HN -0.061 nan 8.250 nan 0.000 0.432 164 L N 1.925 123.109 121.223 -0.064 0.000 2.295 164 L HA 0.418 4.757 4.340 -0.001 0.000 0.285 164 L C -0.229 176.432 176.870 -0.349 0.000 1.035 164 L CA -0.411 54.315 54.840 -0.190 0.000 0.806 164 L CB 1.864 43.830 42.059 -0.155 0.000 1.214 164 L HN 0.969 nan 8.230 nan 0.000 0.426 165 T N 1.319 115.569 114.554 -0.506 0.000 2.900 165 T HA 0.620 4.969 4.350 -0.001 0.000 0.295 165 T C -0.956 173.275 174.700 -0.782 0.000 1.044 165 T CA -0.477 61.342 62.100 -0.468 0.000 0.995 165 T CB 1.113 69.884 68.868 -0.161 0.000 1.072 165 T HN 0.183 nan 8.240 nan 0.000 0.473 166 F N 3.300 123.188 119.950 -0.102 0.000 2.403 166 F HA 0.549 5.075 4.527 -0.002 0.000 0.355 166 F C 0.489 176.283 175.800 -0.010 0.000 1.119 166 F CA -0.930 57.001 58.000 -0.115 0.000 1.007 166 F CB 1.645 40.509 39.000 -0.226 0.000 1.194 166 F HN 0.714 nan 8.300 nan 0.000 0.443 167 K N 1.670 122.171 120.400 0.167 0.000 2.295 167 K HA 1.021 5.340 4.320 -0.001 0.000 0.239 167 K C -1.431 175.267 176.600 0.163 0.000 0.991 167 K CA -1.249 55.101 56.287 0.105 0.000 0.845 167 K CB 2.663 35.153 32.500 -0.016 0.000 1.197 167 K HN 0.591 nan 8.250 nan 0.000 0.441 168 A N 1.516 124.387 122.820 0.084 0.000 2.517 168 A HA 0.451 4.770 4.320 -0.001 0.000 0.297 168 A C -1.746 175.857 177.584 0.031 0.000 1.050 168 A CA -0.825 51.279 52.037 0.111 0.000 0.694 168 A CB 1.448 20.526 19.000 0.130 0.000 1.277 168 A HN 0.798 nan 8.150 nan 0.000 0.400 169 E N 0.306 120.522 120.200 0.026 0.000 2.248 169 E HA 0.688 5.037 4.350 -0.001 0.000 0.267 169 E C -0.267 176.352 176.600 0.031 0.000 0.877 169 E CA -0.753 55.644 56.400 -0.004 0.000 0.759 169 E CB 2.584 32.250 29.700 -0.057 0.000 1.182 169 E HN 1.240 nan 8.360 nan 0.000 0.418 170 G N 2.390 111.203 108.800 0.021 0.000 2.617 170 G HA2 0.317 4.276 3.960 -0.001 0.000 0.305 170 G HA3 0.317 4.276 3.960 -0.001 0.000 0.305 170 G C -0.144 174.766 174.900 0.017 0.000 1.436 170 G CA -0.102 45.016 45.100 0.028 0.000 1.036 170 G HN 0.642 nan 8.290 nan 0.000 0.589 171 N N 1.222 119.932 118.700 0.015 0.000 3.348 171 N HA -0.331 4.408 4.740 -0.001 0.000 0.192 171 N C 0.288 175.801 175.510 0.005 0.000 0.298 171 N CA 2.862 55.918 53.050 0.010 0.000 2.113 171 N CB -1.060 37.432 38.487 0.008 0.000 1.347 171 N HN 1.124 nan 8.380 nan 0.000 0.389 172 D N -2.010 118.392 120.400 0.003 0.000 3.256 172 D HA 0.589 5.229 4.640 -0.001 0.000 0.332 172 D C -0.957 175.342 176.300 -0.001 0.000 1.327 172 D CA 0.057 54.056 54.000 -0.001 0.000 0.735 172 D CB 0.195 40.995 40.800 -0.001 0.000 1.280 172 D HN 0.648 nan 8.370 nan 0.000 0.572 173 S N -0.047 115.652 115.700 -0.001 0.000 2.552 173 S HA 0.643 5.112 4.470 -0.001 0.000 0.272 173 S C -1.962 172.636 174.600 -0.002 0.000 1.150 173 S CA -0.651 57.549 58.200 -0.000 0.000 0.849 173 S CB 1.447 64.649 63.200 0.004 0.000 1.113 173 S HN 0.325 nan 8.310 nan 0.000 0.458 174 E N 0.673 120.871 120.200 -0.004 0.000 2.430 174 E HA 0.775 5.124 4.350 -0.001 0.000 0.279 174 E C -1.660 174.940 176.600 0.001 0.000 1.003 174 E CA -1.040 55.357 56.400 -0.006 0.000 0.801 174 E CB 1.918 31.604 29.700 -0.024 0.000 1.313 174 E HN 0.458 nan 8.360 nan 0.000 0.459 175 V N 0.293 120.212 119.914 0.008 0.000 3.049 175 V HA 0.710 4.830 4.120 -0.001 0.000 0.309 175 V C -1.662 174.446 176.094 0.023 0.000 1.148 175 V CA -0.600 61.710 62.300 0.017 0.000 0.990 175 V CB 2.168 34.007 31.823 0.027 0.000 1.039 175 V HN 0.765 nan 8.190 nan 0.000 0.430 176 R N 2.516 123.031 120.500 0.026 0.000 2.574 176 R HA 0.701 5.040 4.340 -0.001 0.000 0.288 176 R C -1.471 174.861 176.300 0.053 0.000 1.004 176 R CA -0.343 55.776 56.100 0.033 0.000 0.895 176 R CB 2.346 32.649 30.300 0.006 0.000 1.191 176 R HN 0.786 nan 8.270 nan 0.000 0.444 177 T N 3.340 117.954 114.554 0.099 0.000 2.786 177 T HA 0.381 4.730 4.350 -0.001 0.000 0.283 177 T C -0.853 173.933 174.700 0.144 0.000 0.992 177 T CA -0.464 61.714 62.100 0.130 0.000 0.954 177 T CB 1.512 70.477 68.868 0.161 0.000 0.934 177 T HN 0.204 nan 8.240 nan 0.000 0.440 178 V N 5.053 125.018 119.914 0.085 0.000 2.513 178 V HA 0.576 4.695 4.120 -0.001 0.000 0.299 178 V C -0.371 175.764 176.094 0.069 0.000 1.035 178 V CA -0.783 61.545 62.300 0.047 0.000 0.889 178 V CB 1.719 33.552 31.823 0.017 0.000 0.988 178 V HN 0.723 nan 8.190 nan 0.000 0.440 179 L N 4.357 125.617 121.223 0.062 0.000 2.386 179 L HA 0.748 5.087 4.340 -0.001 0.000 0.271 179 L C 0.136 177.029 176.870 0.038 0.000 0.993 179 L CA -0.209 54.674 54.840 0.071 0.000 0.819 179 L CB 2.617 44.752 42.059 0.127 0.000 1.294 179 L HN 0.881 nan 8.230 nan 0.000 0.414 180 T N -0.860 113.714 114.554 0.034 0.000 2.883 180 T HA 0.354 4.704 4.350 -0.001 0.000 0.284 180 T C 0.557 175.275 174.700 0.030 0.000 1.041 180 T CA -0.753 61.362 62.100 0.024 0.000 1.007 180 T CB 1.521 70.399 68.868 0.017 0.000 1.220 180 T HN 0.519 nan 8.240 nan 0.000 0.552 181 M N 0.112 119.729 119.600 0.027 0.000 2.374 181 M HA 0.139 4.618 4.480 -0.001 0.000 0.264 181 M C 1.873 178.189 176.300 0.026 0.000 1.067 181 M CA 1.393 56.711 55.300 0.030 0.000 1.103 181 M CB -0.571 32.047 32.600 0.030 0.000 1.402 181 M HN 0.820 nan 8.290 nan 0.000 0.444 182 E N 0.062 120.275 120.200 0.022 0.000 2.285 182 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 182 E C -0.163 176.448 176.600 0.018 0.000 0.997 182 E CA 0.428 56.839 56.400 0.018 0.000 0.845 182 E CB 0.126 29.835 29.700 0.015 0.000 0.782 182 E HN 0.421 nan 8.360 nan 0.000 0.491 183 D N 0.442 120.855 120.400 0.022 0.000 2.399 183 D HA -0.035 4.604 4.640 -0.001 0.000 0.241 183 D C -1.446 174.868 176.300 0.022 0.000 1.133 183 D CA -1.137 52.876 54.000 0.022 0.000 0.890 183 D CB 0.633 41.450 40.800 0.029 0.000 1.201 183 D HN 0.023 nan 8.370 nan 0.000 0.432 184 P HA -0.071 nan 4.420 nan 0.000 0.223 184 P C 1.262 178.572 177.300 0.018 0.000 1.151 184 P CA 0.727 63.836 63.100 0.014 0.000 0.787 184 P CB 0.227 31.932 31.700 0.008 0.000 0.788 185 G N -0.415 108.398 108.800 0.022 0.000 2.534 185 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.217 185 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.217 185 G C 0.392 175.319 174.900 0.045 0.000 1.128 185 G CA 0.140 45.256 45.100 0.026 0.000 0.784 185 G HN 0.274 nan 8.290 nan 0.000 0.542 186 L N 0.890 122.143 121.223 0.050 0.000 2.316 186 L HA 0.515 4.854 4.340 -0.001 0.000 0.280 186 L C 0.579 177.478 176.870 0.049 0.000 1.006 186 L CA -0.540 54.338 54.840 0.063 0.000 0.836 186 L CB 1.286 43.387 42.059 0.071 0.000 1.221 186 L HN -0.042 nan 8.230 nan 0.000 0.418 187 L N 2.696 123.948 121.223 0.048 0.000 2.408 187 L HA 0.341 4.680 4.340 -0.001 0.000 0.215 187 L C -0.060 176.833 176.870 0.039 0.000 1.081 187 L CA 0.301 55.163 54.840 0.037 0.000 0.840 187 L CB 0.186 42.264 42.059 0.032 0.000 1.002 187 L HN 0.630 nan 8.230 nan 0.000 0.468 188 D N 0.008 120.437 120.400 0.048 0.000 2.878 188 D HA 0.266 4.905 4.640 -0.001 0.000 0.211 188 D C -1.922 174.415 176.300 0.061 0.000 1.271 188 D CA -0.351 53.678 54.000 0.047 0.000 0.845 188 D CB 2.705 43.525 40.800 0.034 0.000 1.679 188 D HN -0.207 nan 8.370 nan 0.000 0.536 189 L N 3.369 124.635 121.223 0.072 0.000 2.372 189 L HA 0.504 4.843 4.340 -0.001 0.000 0.274 189 L C -0.856 176.092 176.870 0.131 0.000 0.988 189 L CA -0.318 54.580 54.840 0.097 0.000 0.833 189 L CB 1.583 43.700 42.059 0.096 0.000 1.236 189 L HN 0.451 nan 8.230 nan 0.000 0.410 190 E N 4.653 124.925 120.200 0.120 0.000 2.171 190 E HA 0.438 4.787 4.350 -0.001 0.000 0.271 190 E C -1.487 175.230 176.600 0.194 0.000 0.916 190 E CA -0.577 55.898 56.400 0.125 0.000 0.774 190 E CB 0.784 30.543 29.700 0.098 0.000 1.128 190 E HN 0.735 nan 8.360 nan 0.000 0.403 191 H N 2.730 121.837 119.070 0.061 0.000 2.768 191 H HA 0.399 4.954 4.556 -0.001 0.000 0.371 191 H C -0.649 174.681 175.328 0.003 0.000 1.151 191 H CA -0.943 55.121 56.048 0.027 0.000 1.165 191 H CB 1.607 31.362 29.762 -0.012 0.000 1.722 191 H HN 0.463 nan 8.280 nan 0.000 0.543 192 K N 0.770 121.143 120.400 -0.045 0.000 2.216 192 K HA 0.184 4.503 4.320 -0.001 0.000 0.207 192 K C 0.933 177.479 176.600 -0.090 0.000 1.041 192 K CA -0.033 56.165 56.287 -0.148 0.000 0.966 192 K CB 0.497 32.846 32.500 -0.251 0.000 0.955 192 K HN 0.401 nan 8.250 nan 0.000 0.468 193 M N 0.958 120.503 119.600 -0.092 0.000 2.114 193 M HA -0.010 4.470 4.480 -0.001 0.000 0.293 193 M C 1.694 178.045 176.300 0.084 0.000 1.201 193 M CA 0.738 55.993 55.300 -0.075 0.000 1.107 193 M CB 1.080 33.522 32.600 -0.265 0.000 1.405 193 M HN 0.281 nan 8.290 nan 0.000 0.486 194 T N -1.565 113.030 114.554 0.068 0.000 3.010 194 T HA 0.159 4.508 4.350 -0.001 0.000 0.252 194 T C 0.721 175.412 174.700 -0.016 0.000 1.047 194 T CA 0.464 62.593 62.100 0.048 0.000 1.140 194 T CB 0.360 69.253 68.868 0.042 0.000 0.885 194 T HN 0.498 nan 8.240 nan 0.000 0.464 195 K N 1.259 121.696 120.400 0.061 0.000 2.118 195 K HA 0.770 5.090 4.320 -0.001 0.000 0.254 195 K C -1.105 175.625 176.600 0.217 0.000 0.961 195 K CA -0.726 55.657 56.287 0.160 0.000 0.876 195 K CB 1.960 34.626 32.500 0.276 0.000 1.077 195 K HN 0.386 nan 8.250 nan 0.000 0.440 196 A N 2.098 125.123 122.820 0.342 0.000 2.547 196 A HA 0.586 4.905 4.320 -0.001 0.000 0.297 196 A C -1.535 176.415 177.584 0.610 0.000 1.056 196 A CA -0.673 51.650 52.037 0.477 0.000 0.688 196 A CB 1.555 20.651 19.000 0.160 0.000 1.282 196 A HN 0.656 nan 8.150 nan 0.000 0.400 197 K N 0.854 121.667 120.400 0.688 0.000 2.571 197 K HA 0.670 4.989 4.320 -0.001 0.000 0.252 197 K C -1.511 175.299 176.600 0.350 0.000 0.956 197 K CA -0.032 56.520 56.287 0.441 0.000 0.822 197 K CB 1.868 34.509 32.500 0.234 0.000 1.286 197 K HN 0.738 nan 8.250 nan 0.000 0.439 198 S N 1.155 116.962 115.700 0.178 0.000 2.537 198 S HA 0.734 5.204 4.470 -0.001 0.000 0.271 198 S C -1.678 172.570 174.600 -0.586 0.000 1.148 198 S CA -0.692 57.413 58.200 -0.159 0.000 0.868 198 S CB 1.740 64.902 63.200 -0.063 0.000 1.115 198 S HN 0.697 nan 8.310 nan 0.000 0.461 199 A N 1.986 124.250 122.820 -0.928 0.000 2.306 199 A HA 0.931 5.250 4.320 -0.001 0.000 0.330 199 A C -1.600 175.249 177.584 -1.225 0.000 1.146 199 A CA -0.304 51.102 52.037 -1.052 0.000 0.827 199 A CB 0.457 18.819 19.000 -1.064 0.000 1.178 199 A HN 0.715 nan 8.150 nan 0.000 0.490 200 Y N -0.594 119.583 120.300 -0.206 0.000 2.644 200 Y HA 0.546 5.095 4.550 -0.002 0.000 0.338 200 Y C 0.883 176.784 175.900 0.001 0.000 1.119 200 Y CA -0.688 57.340 58.100 -0.120 0.000 1.060 200 Y CB 1.292 39.637 38.460 -0.191 0.000 1.294 200 Y HN 0.833 nan 8.280 nan 0.000 0.472 201 G N 0.647 109.620 108.800 0.288 0.000 2.327 201 G HA2 0.273 4.232 3.960 -0.001 0.000 0.278 201 G HA3 0.273 4.232 3.960 -0.001 0.000 0.278 201 G C 0.680 175.725 174.900 0.241 0.000 1.145 201 G CA -0.188 45.100 45.100 0.313 0.000 1.097 201 G HN 0.591 nan 8.290 nan 0.000 0.430 202 V N 3.531 123.533 119.914 0.147 0.000 2.282 202 V HA -0.333 3.786 4.120 -0.001 0.000 0.249 202 V C 3.148 179.272 176.094 0.050 0.000 1.057 202 V CA 2.745 65.106 62.300 0.102 0.000 1.032 202 V CB -0.814 31.052 31.823 0.071 0.000 0.645 202 V HN 0.825 nan 8.190 nan 0.000 0.447 203 A N -1.367 121.436 122.820 -0.028 0.000 1.933 203 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 203 A C 2.026 179.547 177.584 -0.104 0.000 1.175 203 A CA 1.855 53.813 52.037 -0.132 0.000 0.628 203 A CB -0.690 18.151 19.000 -0.265 0.000 0.814 203 A HN 0.586 nan 8.150 nan 0.000 0.444 204 Y N -0.135 120.227 120.300 0.104 0.000 2.163 204 Y HA -0.104 4.445 4.550 -0.001 0.000 0.288 204 Y C 2.218 178.213 175.900 0.157 0.000 1.136 204 Y CA 1.346 59.572 58.100 0.211 0.000 1.147 204 Y CB -0.682 37.855 38.460 0.129 0.000 0.987 204 Y HN 0.164 nan 8.280 nan 0.000 0.509 205 L N -0.119 121.234 121.223 0.216 0.000 2.079 205 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 205 L C 2.464 179.364 176.870 0.050 0.000 1.081 205 L CA 1.488 56.386 54.840 0.097 0.000 0.752 205 L CB -0.408 41.714 42.059 0.104 0.000 0.896 205 L HN 0.306 nan 8.230 nan 0.000 0.433 206 E N -0.126 120.098 120.200 0.039 0.000 2.058 206 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 206 E C 1.665 178.247 176.600 -0.030 0.000 0.997 206 E CA 1.548 57.941 56.400 -0.012 0.000 0.801 206 E CB 0.145 29.825 29.700 -0.033 0.000 0.746 206 E HN 0.438 nan 8.360 nan 0.000 0.450 207 D N -0.038 120.349 120.400 -0.022 0.000 2.149 207 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 207 D C 1.931 178.211 176.300 -0.034 0.000 0.972 207 D CA 0.624 54.555 54.000 -0.116 0.000 0.835 207 D CB -0.064 40.517 40.800 -0.366 0.000 0.966 207 D HN 0.209 nan 8.370 nan 0.000 0.476 208 I N 0.323 120.925 120.570 0.054 0.000 2.361 208 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 208 I C 2.096 178.155 176.117 -0.096 0.000 1.133 208 I CA 0.810 62.025 61.300 -0.143 0.000 1.413 208 I CB 0.118 37.847 38.000 -0.452 0.000 1.073 208 I HN -0.039 nan 8.210 nan 0.000 0.424 209 L N 0.216 121.402 121.223 -0.060 0.000 2.477 209 L HA 0.034 4.373 4.340 -0.001 0.000 0.220 209 L C 2.598 179.431 176.870 -0.061 0.000 1.106 209 L CA 0.145 54.950 54.840 -0.058 0.000 0.851 209 L CB -0.399 41.628 42.059 -0.054 0.000 0.994 209 L HN 0.249 nan 8.230 nan 0.000 0.462 210 R N -0.535 119.933 120.500 -0.052 0.000 2.148 210 R HA -0.062 4.277 4.340 -0.001 0.000 0.227 210 R C 1.751 178.021 176.300 -0.050 0.000 1.103 210 R CA 1.560 57.629 56.100 -0.052 0.000 0.983 210 R CB -0.648 29.620 30.300 -0.053 0.000 0.874 210 R HN 0.127 nan 8.270 nan 0.000 0.451 211 S N 0.844 116.519 115.700 -0.041 0.000 2.436 211 S HA 0.067 4.536 4.470 -0.001 0.000 0.228 211 S C 0.625 175.174 174.600 -0.085 0.000 1.014 211 S CA -0.094 58.083 58.200 -0.038 0.000 0.950 211 S CB -0.108 63.095 63.200 0.004 0.000 0.784 211 S HN 0.078 nan 8.310 nan 0.000 0.504 212 L N 2.468 123.609 121.223 -0.137 0.000 2.514 212 L HA 0.212 4.551 4.340 -0.001 0.000 0.280 212 L C 0.690 177.480 176.870 -0.132 0.000 1.223 212 L CA -0.421 54.295 54.840 -0.206 0.000 0.864 212 L CB -0.630 41.291 42.059 -0.231 0.000 1.118 212 L HN 0.160 nan 8.230 nan 0.000 0.494 213 A N 3.035 125.778 122.820 -0.128 0.000 2.386 213 A HA 0.151 4.470 4.320 -0.001 0.000 0.248 213 A C 1.072 178.607 177.584 -0.082 0.000 1.082 213 A CA -0.362 51.624 52.037 -0.085 0.000 0.789 213 A CB -0.011 18.948 19.000 -0.069 0.000 1.025 213 A HN 0.824 nan 8.150 nan 0.000 0.490 214 D N 1.444 121.807 120.400 -0.062 0.000 2.190 214 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 214 D C 1.772 178.043 176.300 -0.049 0.000 0.992 214 D CA 2.106 56.073 54.000 -0.055 0.000 0.854 214 D CB -0.054 40.721 40.800 -0.043 0.000 0.936 214 D HN 0.622 nan 8.370 nan 0.000 0.462 215 A N 0.159 122.952 122.820 -0.045 0.000 2.275 215 A HA 0.024 4.344 4.320 -0.001 0.000 0.212 215 A C 0.370 177.932 177.584 -0.037 0.000 1.201 215 A CA -0.148 51.869 52.037 -0.034 0.000 0.843 215 A CB 0.237 19.221 19.000 -0.026 0.000 0.873 215 A HN -0.046 nan 8.150 nan 0.000 0.492 216 D N 1.965 122.329 120.400 -0.060 0.000 2.425 216 D HA 0.148 4.787 4.640 -0.001 0.000 0.247 216 D C -0.131 176.147 176.300 -0.037 0.000 1.147 216 D CA 0.388 54.347 54.000 -0.068 0.000 0.879 216 D CB 0.605 41.315 40.800 -0.149 0.000 1.179 216 D HN 0.444 nan 8.370 nan 0.000 0.456 217 E N 0.614 120.810 120.200 -0.006 0.000 2.344 217 E HA 0.246 4.596 4.350 -0.001 0.000 0.270 217 E C -0.525 176.109 176.600 0.057 0.000 1.021 217 E CA -0.263 56.152 56.400 0.024 0.000 0.887 217 E CB 1.274 30.994 29.700 0.032 0.000 0.997 217 E HN 0.087 nan 8.360 nan 0.000 0.429 218 V N 5.083 125.039 119.914 0.069 0.000 2.444 218 V HA 0.281 4.401 4.120 -0.001 0.000 0.294 218 V C -0.163 175.993 176.094 0.103 0.000 1.022 218 V CA -0.660 61.710 62.300 0.116 0.000 0.850 218 V CB 1.291 33.177 31.823 0.105 0.000 0.992 218 V HN 0.535 nan 8.190 nan 0.000 0.426 219 I N 6.516 127.143 120.570 0.095 0.000 2.352 219 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 219 I C 0.013 176.171 176.117 0.069 0.000 1.036 219 I CA -0.093 61.239 61.300 0.053 0.000 1.336 219 I CB 0.816 38.813 38.000 -0.005 0.000 1.407 219 I HN 0.565 nan 8.210 nan 0.000 0.497 220 I N 3.487 124.120 120.570 0.105 0.000 2.433 220 I HA 0.684 4.853 4.170 -0.001 0.000 0.292 220 I C -0.611 175.575 176.117 0.115 0.000 1.001 220 I CA -0.798 60.608 61.300 0.178 0.000 1.119 220 I CB 1.693 39.925 38.000 0.388 0.000 1.289 220 I HN 0.541 nan 8.210 nan 0.000 0.438 221 R N 5.713 126.251 120.500 0.064 0.000 2.451 221 R HA 0.665 5.004 4.340 -0.001 0.000 0.307 221 R C -1.269 175.154 176.300 0.206 0.000 0.965 221 R CA -0.406 55.654 56.100 -0.066 0.000 0.865 221 R CB 1.776 31.860 30.300 -0.360 0.000 1.174 221 R HN 0.754 nan 8.270 nan 0.000 0.455 222 F N -0.173 119.860 119.950 0.139 0.000 2.922 222 F HA 0.953 5.479 4.527 -0.002 0.000 0.345 222 F C -0.067 175.883 175.800 0.249 0.000 1.209 222 F CA -0.992 57.127 58.000 0.199 0.000 1.018 222 F CB 0.943 40.082 39.000 0.231 0.000 1.472 222 F HN 0.517 nan 8.300 nan 0.000 0.521 223 G N -0.727 108.334 108.800 0.435 0.000 2.561 223 G HA2 0.426 4.385 3.960 -0.001 0.000 0.310 223 G HA3 0.426 4.385 3.960 -0.001 0.000 0.310 223 G C -2.168 172.983 174.900 0.418 0.000 1.292 223 G CA -0.984 44.253 45.100 0.228 0.000 0.811 223 G HN 0.457 nan 8.290 nan 0.000 0.482 224 F N 2.348 122.382 119.950 0.141 0.000 2.519 224 F HA 0.233 4.759 4.527 -0.002 0.000 0.375 224 F C 0.965 176.818 175.800 0.088 0.000 1.084 224 F CA -0.191 57.875 58.000 0.110 0.000 1.147 224 F CB -0.410 38.632 39.000 0.069 0.000 1.088 224 F HN 0.424 nan 8.300 nan 0.000 0.555 225 D N 3.321 123.864 120.400 0.239 0.000 2.697 225 D HA -0.260 4.380 4.640 -0.001 0.000 0.235 225 D C -0.152 176.218 176.300 0.116 0.000 1.167 225 D CA 0.802 54.864 54.000 0.104 0.000 0.656 225 D CB -0.712 40.116 40.800 0.047 0.000 1.025 225 D HN 0.361 nan 8.370 nan 0.000 0.419 226 I N -0.605 120.070 120.570 0.175 0.000 2.785 226 I HA 0.309 4.478 4.170 -0.001 0.000 0.302 226 I C -2.228 174.038 176.117 0.249 0.000 1.069 226 I CA -2.335 59.074 61.300 0.181 0.000 1.045 226 I CB 2.286 40.400 38.000 0.190 0.000 1.236 226 I HN -0.314 nan 8.210 nan 0.000 0.429 227 P HA 0.004 nan 4.420 nan 0.000 0.266 227 P C -0.840 176.508 177.300 0.080 0.000 1.193 227 P CA -0.162 63.024 63.100 0.142 0.000 0.770 227 P CB 0.383 32.104 31.700 0.035 0.000 0.836 228 L N 4.191 125.269 121.223 -0.242 0.000 2.349 228 L HA 0.362 4.701 4.340 -0.001 0.000 0.275 228 L C -0.770 175.962 176.870 -0.230 0.000 1.115 228 L CA -0.409 54.194 54.840 -0.396 0.000 0.820 228 L CB 0.329 41.640 42.059 -1.246 0.000 1.135 228 L HN 0.145 nan 8.230 nan 0.000 0.445 229 L N 6.404 127.572 121.223 -0.091 0.000 2.255 229 L HA 0.441 4.781 4.340 -0.001 0.000 0.289 229 L C -1.023 175.835 176.870 -0.019 0.000 1.046 229 L CA 0.054 54.860 54.840 -0.057 0.000 0.816 229 L CB 0.484 42.510 42.059 -0.056 0.000 1.197 229 L HN 0.558 nan 8.230 nan 0.000 0.427 230 L N 5.613 126.851 121.223 0.024 0.000 2.272 230 L HA 0.486 4.825 4.340 -0.001 0.000 0.289 230 L C -0.099 176.864 176.870 0.154 0.000 1.032 230 L CA -0.486 54.416 54.840 0.104 0.000 0.810 230 L CB 1.280 43.403 42.059 0.107 0.000 1.205 230 L HN 0.621 nan 8.230 nan 0.000 0.422 231 K N 3.800 124.268 120.400 0.113 0.000 2.371 231 K HA 0.562 4.882 4.320 -0.001 0.000 0.251 231 K C -1.618 175.075 176.600 0.155 0.000 0.934 231 K CA -0.599 55.719 56.287 0.052 0.000 0.798 231 K CB 2.155 34.641 32.500 -0.023 0.000 1.204 231 K HN 0.430 nan 8.250 nan 0.000 0.427 232 Y N 0.460 120.793 120.300 0.055 0.000 2.553 232 Y HA 0.529 5.078 4.550 -0.001 0.000 0.347 232 Y C -0.961 174.938 175.900 -0.000 0.000 1.019 232 Y CA -1.514 56.604 58.100 0.031 0.000 1.032 232 Y CB 1.171 39.660 38.460 0.048 0.000 1.284 232 Y HN 0.208 nan 8.280 nan 0.000 0.466 233 M N 3.226 122.946 119.600 0.201 0.000 2.274 233 M HA 0.464 4.943 4.480 -0.001 0.000 0.344 233 M C -0.841 175.550 176.300 0.152 0.000 1.161 233 M CA -0.924 54.432 55.300 0.094 0.000 1.126 233 M CB 1.506 34.139 32.600 0.056 0.000 1.522 233 M HN 0.605 nan 8.290 nan 0.000 0.461 234 V N 2.955 122.907 119.914 0.064 0.000 2.398 234 V HA 0.395 4.514 4.120 -0.001 0.000 0.286 234 V C 0.846 176.963 176.094 0.037 0.000 1.026 234 V CA -0.896 61.445 62.300 0.068 0.000 0.868 234 V CB 1.204 33.025 31.823 -0.004 0.000 0.982 234 V HN 0.846 nan 8.190 nan 0.000 0.443 235 R N 3.479 124.014 120.500 0.058 0.000 3.238 235 R HA -0.292 4.047 4.340 -0.001 0.000 0.235 235 R C 0.666 176.980 176.300 0.024 0.000 0.921 235 R CA 0.900 57.027 56.100 0.044 0.000 0.625 235 R CB -1.155 29.177 30.300 0.052 0.000 1.028 235 R HN 1.011 nan 8.270 nan 0.000 0.478 236 D N -3.793 116.622 120.400 0.026 0.000 3.000 236 D HA -0.298 4.341 4.640 -0.001 0.000 0.201 236 D C 1.030 177.329 176.300 -0.000 0.000 1.381 236 D CA 2.354 56.363 54.000 0.014 0.000 2.051 236 D CB -1.441 39.365 40.800 0.010 0.000 1.331 236 D HN 0.479 nan 8.370 nan 0.000 0.502 237 A N 1.708 124.522 122.820 -0.009 0.000 1.935 237 A HA 0.455 4.775 4.320 -0.001 0.000 0.214 237 A C 1.544 179.101 177.584 -0.045 0.000 1.178 237 A CA 1.762 53.783 52.037 -0.026 0.000 0.640 237 A CB -0.469 18.516 19.000 -0.026 0.000 0.825 237 A HN 0.407 nan 8.150 nan 0.000 0.447 238 G N -0.813 107.955 108.800 -0.053 0.000 2.611 238 G HA2 0.467 4.427 3.960 -0.001 0.000 0.273 238 G HA3 0.467 4.427 3.960 -0.001 0.000 0.273 238 G C -0.482 174.360 174.900 -0.096 0.000 1.305 238 G CA -0.246 44.803 45.100 -0.084 0.000 1.010 238 G HN 0.387 nan 8.290 nan 0.000 0.509 239 E N -1.790 118.317 120.200 -0.155 0.000 2.343 239 E HA 0.394 4.743 4.350 -0.001 0.000 0.286 239 E C -1.467 174.935 176.600 -0.330 0.000 0.915 239 E CA -0.506 55.770 56.400 -0.206 0.000 0.784 239 E CB 2.566 32.162 29.700 -0.173 0.000 1.251 239 E HN 0.282 nan 8.360 nan 0.000 0.407 240 V N 1.930 121.537 119.914 -0.512 0.000 2.540 240 V HA 0.616 4.735 4.120 -0.001 0.000 0.302 240 V C -0.461 175.263 176.094 -0.618 0.000 1.035 240 V CA -0.639 61.257 62.300 -0.672 0.000 0.873 240 V CB 1.910 33.173 31.823 -0.933 0.000 0.992 240 V HN 0.589 nan 8.190 nan 0.000 0.428 241 S N 3.950 119.256 115.700 -0.658 0.000 2.547 241 S HA 0.837 5.306 4.470 -0.001 0.000 0.281 241 S C -1.199 172.984 174.600 -0.695 0.000 1.118 241 S CA -0.397 57.532 58.200 -0.451 0.000 0.947 241 S CB 1.396 64.421 63.200 -0.293 0.000 1.053 241 S HN 0.459 nan 8.310 nan 0.000 0.482 242 F N 1.634 121.496 119.950 -0.146 0.000 2.520 242 F HA 0.598 5.125 4.527 -0.001 0.000 0.322 242 F C -0.416 175.280 175.800 -0.175 0.000 1.103 242 F CA -0.878 57.024 58.000 -0.163 0.000 0.926 242 F CB 1.094 39.993 39.000 -0.167 0.000 1.154 242 F HN 0.248 nan 8.300 nan 0.000 0.453 243 L N 4.485 125.685 121.223 -0.038 0.000 2.298 243 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 243 L C -0.955 175.826 176.870 -0.148 0.000 1.013 243 L CA -0.480 54.305 54.840 -0.091 0.000 0.824 243 L CB 1.202 43.212 42.059 -0.082 0.000 1.221 243 L HN 0.458 nan 8.230 nan 0.000 0.418 244 I N 2.942 123.376 120.570 -0.226 0.000 2.412 244 I HA 0.538 4.707 4.170 -0.001 0.000 0.296 244 I C 0.532 176.548 176.117 -0.168 0.000 0.987 244 I CA -0.199 60.929 61.300 -0.287 0.000 1.180 244 I CB 1.816 39.579 38.000 -0.394 0.000 1.340 244 I HN 0.556 nan 8.210 nan 0.000 0.455 245 A N 7.646 130.403 122.820 -0.107 0.000 2.371 245 A HA 0.654 4.974 4.320 -0.001 0.000 0.257 245 A C -2.308 175.383 177.584 0.178 0.000 1.089 245 A CA -1.112 50.932 52.037 0.011 0.000 0.794 245 A CB -0.396 18.572 19.000 -0.053 0.000 1.029 245 A HN 0.504 nan 8.150 nan 0.000 0.488 246 P HA 0.383 nan 4.420 nan 0.000 0.276 246 P C -0.400 176.856 177.300 -0.073 0.000 1.261 246 P CA -0.361 62.730 63.100 -0.015 0.000 0.800 246 P CB 0.901 32.558 31.700 -0.072 0.000 1.066 247 R N 0.000 120.389 120.500 -0.185 0.000 2.786 247 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 247 R CA 0.000 56.028 56.100 -0.120 0.000 0.921 247 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 247 R HN 0.000 nan 8.270 nan 0.000 0.535