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 2h0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLIVVDMQ NDFISPLGSL TVPKGEELIN PISDLMQDAD RDWHRIVVTR DATA SEQUENCE DWHPSRHISF AKNHKDKEPY STYTYHSPRP GDDSTQEGIL WPVHCVKNTW DATA SEQUENCE GSQLVDQIMD QVVTKHIKIV DKGFLTDREY YSAFHDIWNF HKTDMNKYLE DATA SEQUENCE KHHTDEVYIV GVALEYCVKA TAISAAELGY KTTVLLDYTR PISDDPEVIN DATA SEQUENCE KVKEELKAHN INVVDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.412 176.300 0.186 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 K N 1.002 121.554 120.400 0.252 0.000 2.201 2 K HA 0.681 5.001 4.320 -0.000 0.000 0.278 2 K C -0.523 176.330 176.600 0.423 0.000 1.027 2 K CA -0.175 56.344 56.287 0.387 0.000 0.909 2 K CB 1.256 34.004 32.500 0.412 0.000 1.062 2 K HN 0.502 nan 8.250 nan 0.000 0.465 3 T N 2.521 117.285 114.554 0.349 0.000 2.885 3 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 3 T C -1.263 173.450 174.700 0.022 0.000 1.019 3 T CA -0.736 61.475 62.100 0.186 0.000 1.010 3 T CB 1.049 69.975 68.868 0.097 0.000 1.022 3 T HN 0.268 nan 8.240 nan 0.000 0.466 4 L N 3.750 124.780 121.223 -0.323 0.000 2.313 4 L HA 0.681 5.021 4.340 -0.000 0.000 0.283 4 L C -1.315 175.323 176.870 -0.387 0.000 1.013 4 L CA -0.469 53.974 54.840 -0.662 0.000 0.816 4 L CB 0.592 41.681 42.059 -1.617 0.000 1.236 4 L HN 0.618 nan 8.230 nan 0.000 0.419 5 I N 5.818 126.230 120.570 -0.264 0.000 2.362 5 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 5 I C -0.763 175.239 176.117 -0.193 0.000 0.994 5 I CA -0.826 60.352 61.300 -0.203 0.000 1.158 5 I CB 1.854 39.772 38.000 -0.137 0.000 1.315 5 I HN 0.267 nan 8.210 nan 0.000 0.451 6 V N 7.537 127.335 119.914 -0.195 0.000 2.311 6 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 6 V C 0.097 176.116 176.094 -0.123 0.000 1.022 6 V CA -0.654 61.551 62.300 -0.158 0.000 0.830 6 V CB 1.454 33.177 31.823 -0.167 0.000 1.012 6 V HN 0.383 nan 8.190 nan 0.000 0.452 7 V N 4.657 124.513 119.914 -0.097 0.000 2.406 7 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 7 V C 0.372 176.419 176.094 -0.078 0.000 1.043 7 V CA -0.385 61.863 62.300 -0.087 0.000 0.915 7 V CB 0.847 32.624 31.823 -0.077 0.000 0.988 7 V HN 1.006 nan 8.190 nan 0.000 0.466 8 D N 3.625 123.997 120.400 -0.048 0.000 2.701 8 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 8 D C 0.410 176.759 176.300 0.082 0.000 1.155 8 D CA 0.709 54.730 54.000 0.036 0.000 0.649 8 D CB -0.377 40.421 40.800 -0.004 0.000 1.050 8 D HN 0.388 nan 8.370 nan 0.000 0.425 9 M N 0.624 120.236 119.600 0.020 0.000 3.593 9 M HA 0.061 4.541 4.480 -0.000 0.000 0.204 9 M C 0.556 176.867 176.300 0.018 0.000 1.569 9 M CA 0.890 56.203 55.300 0.022 0.000 1.694 9 M CB -0.632 31.958 32.600 -0.017 0.000 1.149 9 M HN 0.075 nan 8.290 nan 0.000 0.552 10 Q N -0.160 119.688 119.800 0.079 0.000 2.351 10 Q HA 0.353 4.693 4.340 -0.000 0.000 0.273 10 Q C 0.846 176.736 176.000 -0.184 0.000 1.077 10 Q CA -0.866 54.907 55.803 -0.050 0.000 0.843 10 Q CB 1.598 30.321 28.738 -0.025 0.000 1.367 10 Q HN 0.325 nan 8.270 nan 0.000 0.449 11 N N 0.852 119.299 118.700 -0.421 0.000 2.094 11 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 11 N C 0.590 175.778 175.510 -0.536 0.000 1.023 11 N CA 1.420 54.054 53.050 -0.692 0.000 0.857 11 N CB 0.032 37.526 38.487 -1.656 0.000 1.013 11 N HN 0.552 nan 8.380 nan 0.000 0.426 12 D N -0.706 119.376 120.400 -0.531 0.000 2.312 12 D HA -0.027 4.612 4.640 -0.000 0.000 0.211 12 D C 1.126 177.182 176.300 -0.407 0.000 0.964 12 D CA 0.454 54.195 54.000 -0.432 0.000 0.877 12 D CB 0.014 40.528 40.800 -0.476 0.000 0.924 12 D HN 0.229 nan 8.370 nan 0.000 0.515 13 F N -0.505 119.380 119.950 -0.108 0.000 2.622 13 F HA 0.143 4.670 4.527 -0.000 0.000 0.288 13 F C 2.056 177.822 175.800 -0.057 0.000 1.120 13 F CA -0.021 57.925 58.000 -0.089 0.000 1.423 13 F CB 0.263 39.203 39.000 -0.101 0.000 1.127 13 F HN -0.087 nan 8.300 nan 0.000 0.588 14 I N -1.653 118.975 120.570 0.097 0.000 3.300 14 I HA 0.058 4.228 4.170 -0.000 0.000 0.279 14 I C 1.130 177.284 176.117 0.062 0.000 1.172 14 I CA 0.473 61.813 61.300 0.068 0.000 1.431 14 I CB -1.005 37.018 38.000 0.040 0.000 1.240 14 I HN -0.091 nan 8.210 nan 0.000 0.453 15 S N 2.801 118.530 115.700 0.049 0.000 2.549 15 S HA 0.107 4.577 4.470 -0.000 0.000 0.283 15 S C -1.411 173.287 174.600 0.164 0.000 1.320 15 S CA -0.880 57.409 58.200 0.149 0.000 1.058 15 S CB 1.117 64.512 63.200 0.325 0.000 0.882 15 S HN -0.089 nan 8.310 nan 0.000 0.498 16 P HA -0.068 nan 4.420 nan 0.000 0.218 16 P C 1.178 178.558 177.300 0.133 0.000 1.148 16 P CA 1.090 64.257 63.100 0.113 0.000 0.822 16 P CB 0.029 31.779 31.700 0.083 0.000 0.784 17 L N -1.897 119.438 121.223 0.187 0.000 2.465 17 L HA 0.044 4.384 4.340 -0.000 0.000 0.224 17 L C 1.525 178.563 176.870 0.281 0.000 1.145 17 L CA -0.027 54.903 54.840 0.151 0.000 0.834 17 L CB -1.066 40.993 42.059 -0.001 0.000 0.944 17 L HN 0.016 nan 8.230 nan 0.000 0.451 18 G N -0.783 108.236 108.800 0.364 0.000 2.606 18 G HA2 0.117 4.077 3.960 -0.000 0.000 0.252 18 G HA3 0.117 4.077 3.960 -0.000 0.000 0.252 18 G C 0.985 175.969 174.900 0.139 0.000 1.206 18 G CA 0.233 45.502 45.100 0.282 0.000 0.861 18 G HN 0.259 nan 8.290 nan 0.000 0.561 19 S N -0.668 115.076 115.700 0.073 0.000 2.527 19 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 19 S C 0.899 175.527 174.600 0.047 0.000 0.985 19 S CA 0.352 58.579 58.200 0.045 0.000 0.921 19 S CB 0.087 63.289 63.200 0.003 0.000 0.772 19 S HN 0.363 nan 8.310 nan 0.000 0.529 20 L N 2.409 123.636 121.223 0.007 0.000 2.980 20 L HA 0.408 4.748 4.340 -0.000 0.000 0.314 20 L C -0.513 176.432 176.870 0.125 0.000 1.303 20 L CA 0.118 54.993 54.840 0.059 0.000 0.785 20 L CB 0.248 42.255 42.059 -0.086 0.000 1.190 20 L HN 0.063 nan 8.230 nan 0.000 0.567 21 T N -0.042 114.580 114.554 0.114 0.000 2.849 21 T HA 0.113 4.463 4.350 -0.000 0.000 0.289 21 T C 0.550 175.324 174.700 0.122 0.000 1.010 21 T CA 0.144 62.315 62.100 0.118 0.000 1.161 21 T CB 0.514 69.442 68.868 0.100 0.000 0.989 21 T HN 0.056 nan 8.240 nan 0.000 0.523 22 V N 7.698 127.684 119.914 0.120 0.000 2.508 22 V HA 0.175 4.295 4.120 -0.000 0.000 0.281 22 V C -1.732 174.398 176.094 0.059 0.000 1.041 22 V CA -1.725 60.620 62.300 0.075 0.000 1.016 22 V CB 0.646 32.494 31.823 0.042 0.000 0.984 22 V HN 0.730 nan 8.190 nan 0.000 0.478 23 P HA 0.117 nan 4.420 nan 0.000 0.267 23 P C 0.119 177.437 177.300 0.029 0.000 1.200 23 P CA -0.177 62.946 63.100 0.038 0.000 0.772 23 P CB 0.178 31.896 31.700 0.030 0.000 0.855 24 K N 1.000 121.416 120.400 0.027 0.000 3.020 24 K HA -0.215 4.105 4.320 -0.000 0.000 0.266 24 K C 1.429 178.042 176.600 0.022 0.000 1.067 24 K CA 1.010 57.309 56.287 0.020 0.000 0.780 24 K CB -2.016 30.490 32.500 0.010 0.000 1.220 24 K HN 0.721 nan 8.250 nan 0.000 0.483 25 G N 0.512 109.332 108.800 0.033 0.000 2.402 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 25 G C 1.126 176.048 174.900 0.036 0.000 1.162 25 G CA 0.813 45.934 45.100 0.036 0.000 0.777 25 G HN 0.539 nan 8.290 nan 0.000 0.539 26 E N 0.571 120.794 120.200 0.039 0.000 2.209 26 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 26 E C 2.265 178.883 176.600 0.031 0.000 0.993 26 E CA 0.773 57.196 56.400 0.037 0.000 0.819 26 E CB -0.061 29.664 29.700 0.041 0.000 0.745 26 E HN 0.606 nan 8.360 nan 0.000 0.477 27 E N 0.329 120.544 120.200 0.024 0.000 2.333 27 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 27 E C 1.858 178.471 176.600 0.023 0.000 1.007 27 E CA 0.521 56.931 56.400 0.017 0.000 0.845 27 E CB 0.002 29.704 29.700 0.004 0.000 0.766 27 E HN 0.349 nan 8.360 nan 0.000 0.507 28 L N 0.359 121.602 121.223 0.034 0.000 2.270 28 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 28 L C 2.256 179.171 176.870 0.074 0.000 1.104 28 L CA 0.264 55.139 54.840 0.060 0.000 0.804 28 L CB -0.234 41.862 42.059 0.062 0.000 0.937 28 L HN 0.127 nan 8.230 nan 0.000 0.450 29 I N 0.404 121.004 120.570 0.049 0.000 2.069 29 I HA -0.357 3.813 4.170 -0.000 0.000 0.237 29 I C 2.267 178.414 176.117 0.049 0.000 1.053 29 I CA 1.536 62.860 61.300 0.040 0.000 1.311 29 I CB -0.552 37.465 38.000 0.029 0.000 1.030 29 I HN 0.349 nan 8.210 nan 0.000 0.398 30 N N 0.564 119.293 118.700 0.049 0.000 2.069 30 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 30 N C -0.634 174.926 175.510 0.084 0.000 1.031 30 N CA 1.579 54.660 53.050 0.053 0.000 0.852 30 N CB -1.838 36.674 38.487 0.042 0.000 1.018 30 N HN 0.256 nan 8.380 nan 0.000 0.423 31 P HA -0.066 nan 4.420 nan 0.000 0.215 31 P C 1.630 179.095 177.300 0.275 0.000 1.153 31 P CA 0.916 64.153 63.100 0.229 0.000 0.853 31 P CB 0.051 31.883 31.700 0.219 0.000 0.788 32 I N -1.179 119.514 120.570 0.205 0.000 2.252 32 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 32 I C 2.489 178.605 176.117 -0.001 0.000 1.102 32 I CA 1.536 62.873 61.300 0.062 0.000 1.385 32 I CB -0.682 37.345 38.000 0.045 0.000 1.064 32 I HN 0.032 nan 8.210 nan 0.000 0.414 33 S N 0.776 116.490 115.700 0.023 0.000 2.359 33 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 33 S C 1.673 176.286 174.600 0.022 0.000 1.035 33 S CA 1.982 60.187 58.200 0.008 0.000 1.018 33 S CB -0.294 62.914 63.200 0.013 0.000 0.876 33 S HN 0.374 nan 8.310 nan 0.000 0.448 34 D N 1.035 121.464 120.400 0.049 0.000 2.123 34 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 34 D C 1.885 178.222 176.300 0.062 0.000 0.992 34 D CA 0.861 54.896 54.000 0.059 0.000 0.833 34 D CB -0.637 40.212 40.800 0.082 0.000 0.954 34 D HN 0.350 nan 8.370 nan 0.000 0.455 35 L N 0.375 121.622 121.223 0.039 0.000 2.042 35 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 35 L C 2.183 179.152 176.870 0.166 0.000 1.076 35 L CA 1.517 56.373 54.840 0.027 0.000 0.749 35 L CB -0.478 41.422 42.059 -0.265 0.000 0.893 35 L HN -0.006 nan 8.230 nan 0.000 0.432 36 M N -1.573 118.051 119.600 0.040 0.000 2.358 36 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 36 M C 1.616 177.993 176.300 0.129 0.000 1.064 36 M CA 1.410 56.724 55.300 0.024 0.000 1.093 36 M CB -0.127 32.434 32.600 -0.065 0.000 1.401 36 M HN 0.369 nan 8.290 nan 0.000 0.440 37 Q N -0.740 119.122 119.800 0.103 0.000 2.247 37 Q HA 0.043 4.383 4.340 -0.000 0.000 0.211 37 Q C -0.232 175.803 176.000 0.058 0.000 0.861 37 Q CA -0.214 55.632 55.803 0.072 0.000 0.949 37 Q CB 0.520 29.278 28.738 0.034 0.000 1.115 37 Q HN 0.188 nan 8.270 nan 0.000 0.507 38 D N 0.304 120.745 120.400 0.067 0.000 2.352 38 D HA 0.177 4.817 4.640 -0.000 0.000 0.245 38 D C 0.755 176.991 176.300 -0.106 0.000 1.224 38 D CA -0.065 53.924 54.000 -0.018 0.000 0.879 38 D CB 1.217 42.003 40.800 -0.023 0.000 1.057 38 D HN 0.169 nan 8.370 nan 0.000 0.491 39 A N 4.476 127.247 122.820 -0.082 0.000 1.917 39 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 39 A C 1.739 179.218 177.584 -0.176 0.000 1.182 39 A CA 1.485 53.459 52.037 -0.105 0.000 0.633 39 A CB -0.232 18.730 19.000 -0.064 0.000 0.819 39 A HN 0.620 nan 8.150 nan 0.000 0.448 40 D N -0.672 119.625 120.400 -0.172 0.000 2.221 40 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 40 D C 1.938 178.045 176.300 -0.323 0.000 0.982 40 D CA 0.755 54.640 54.000 -0.193 0.000 0.857 40 D CB -0.280 40.434 40.800 -0.142 0.000 0.934 40 D HN 0.297 nan 8.370 nan 0.000 0.475 41 R N 0.721 120.915 120.500 -0.510 0.000 2.189 41 R HA -0.061 4.279 4.340 -0.000 0.000 0.218 41 R C -0.078 175.639 176.300 -0.972 0.000 1.074 41 R CA 0.268 55.801 56.100 -0.945 0.000 0.991 41 R CB -0.306 29.052 30.300 -1.571 0.000 0.883 41 R HN 0.089 nan 8.270 nan 0.000 0.457 42 D N -0.177 119.868 120.400 -0.593 0.000 2.689 42 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 42 D C -0.962 175.211 176.300 -0.212 0.000 1.148 42 D CA 0.687 54.502 54.000 -0.309 0.000 0.656 42 D CB -1.457 39.222 40.800 -0.202 0.000 1.050 42 D HN 0.297 nan 8.370 nan 0.000 0.426 43 W N -0.088 121.185 121.300 -0.044 0.000 2.397 43 W HA 0.128 4.788 4.660 -0.000 0.000 0.327 43 W C 1.952 178.494 176.519 0.038 0.000 1.421 43 W CA -0.844 56.489 57.345 -0.021 0.000 1.288 43 W CB 0.172 29.597 29.460 -0.058 0.000 1.312 43 W HN 0.215 nan 8.180 nan 0.000 0.559 44 H N 1.800 121.011 119.070 0.234 0.000 2.436 44 H HA 0.143 4.699 4.556 -0.000 0.000 0.294 44 H C 0.654 176.033 175.328 0.085 0.000 1.048 44 H CA 1.353 57.480 56.048 0.131 0.000 1.353 44 H CB 0.273 30.109 29.762 0.124 0.000 1.414 44 H HN 0.072 nan 8.280 nan 0.000 0.536 45 R N -0.145 120.404 120.500 0.083 0.000 2.739 45 R HA 0.425 4.765 4.340 -0.000 0.000 0.271 45 R C -1.439 174.851 176.300 -0.016 0.000 1.010 45 R CA -0.848 55.225 56.100 -0.046 0.000 0.897 45 R CB 1.424 31.693 30.300 -0.052 0.000 1.236 45 R HN 0.170 nan 8.270 nan 0.000 0.466 46 I N 0.935 121.457 120.570 -0.079 0.000 2.498 46 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 46 I C -0.534 175.495 176.117 -0.147 0.000 1.032 46 I CA -0.997 60.195 61.300 -0.180 0.000 1.073 46 I CB 2.429 40.296 38.000 -0.221 0.000 1.251 46 I HN 0.024 nan 8.210 nan 0.000 0.426 47 V N 6.211 126.015 119.914 -0.182 0.000 2.604 47 V HA 0.519 4.639 4.120 -0.000 0.000 0.305 47 V C -0.346 175.611 176.094 -0.229 0.000 1.043 47 V CA -0.740 61.428 62.300 -0.221 0.000 0.888 47 V CB 2.327 34.012 31.823 -0.229 0.000 0.995 47 V HN 0.499 nan 8.190 nan 0.000 0.429 48 V N 1.742 121.517 119.914 -0.231 0.000 2.667 48 V HA 0.943 5.063 4.120 -0.000 0.000 0.308 48 V C -0.020 175.946 176.094 -0.213 0.000 1.048 48 V CA -0.296 61.883 62.300 -0.202 0.000 0.928 48 V CB 1.730 33.448 31.823 -0.176 0.000 1.004 48 V HN 0.980 nan 8.190 nan 0.000 0.444 49 T N 2.301 116.749 114.554 -0.177 0.000 2.918 49 T HA 0.751 5.101 4.350 -0.000 0.000 0.286 49 T C -0.408 174.219 174.700 -0.122 0.000 1.026 49 T CA -0.876 61.121 62.100 -0.172 0.000 1.031 49 T CB 1.759 70.537 68.868 -0.150 0.000 1.046 49 T HN 0.910 nan 8.240 nan 0.000 0.479 50 R N 1.393 121.818 120.500 -0.126 0.000 2.621 50 R HA 0.386 4.726 4.340 -0.000 0.000 0.292 50 R C -1.315 174.994 176.300 0.015 0.000 0.969 50 R CA -0.927 55.157 56.100 -0.027 0.000 0.887 50 R CB 1.679 31.949 30.300 -0.049 0.000 1.180 50 R HN 0.676 nan 8.270 nan 0.000 0.450 51 D N 1.585 122.033 120.400 0.080 0.000 2.401 51 D HA -0.044 4.596 4.640 -0.000 0.000 0.254 51 D C -0.796 175.497 176.300 -0.013 0.000 1.192 51 D CA 0.698 54.675 54.000 -0.038 0.000 0.885 51 D CB 0.554 41.418 40.800 0.108 0.000 1.147 51 D HN 0.405 nan 8.370 nan 0.000 0.478 52 W N 6.545 127.579 121.300 -0.444 0.000 1.890 52 W HA 0.094 4.754 4.660 -0.000 0.000 0.293 52 W C -0.742 175.618 176.519 -0.264 0.000 0.895 52 W CA -0.565 56.628 57.345 -0.254 0.000 1.968 52 W CB 0.280 29.684 29.460 -0.093 0.000 2.198 52 W HN 0.443 nan 8.180 nan 0.000 0.401 53 H N 2.641 121.557 119.070 -0.256 0.000 2.562 53 H HA 0.266 4.822 4.556 -0.000 0.000 0.352 53 H C -1.878 173.250 175.328 -0.334 0.000 1.125 53 H CA -1.687 54.142 56.048 -0.366 0.000 1.379 53 H CB 0.852 30.393 29.762 -0.367 0.000 1.464 53 H HN 0.072 nan 8.280 nan 0.000 0.563 54 P HA -0.015 nan 4.420 nan 0.000 0.276 54 P C 0.811 178.124 177.300 0.021 0.000 1.244 54 P CA -0.219 62.793 63.100 -0.147 0.000 0.801 54 P CB 0.921 32.512 31.700 -0.181 0.000 1.006 55 S N 2.211 117.928 115.700 0.027 0.000 2.419 55 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 55 S C 1.335 176.045 174.600 0.183 0.000 1.016 55 S CA 0.790 59.075 58.200 0.142 0.000 0.974 55 S CB -0.631 62.586 63.200 0.028 0.000 0.786 55 S HN 0.420 nan 8.310 nan 0.000 0.492 56 R N 0.806 121.329 120.500 0.039 0.000 2.449 56 R HA 0.222 4.562 4.340 -0.000 0.000 0.262 56 R C 0.283 176.512 176.300 -0.119 0.000 1.006 56 R CA -0.220 55.868 56.100 -0.020 0.000 1.104 56 R CB -0.197 30.067 30.300 -0.059 0.000 1.206 56 R HN 0.592 nan 8.270 nan 0.000 0.538 57 H N 0.817 119.672 119.070 -0.357 0.000 2.897 57 H HA -0.048 4.508 4.556 -0.000 0.000 0.347 57 H C 1.185 176.194 175.328 -0.531 0.000 1.068 57 H CA 0.669 56.355 56.048 -0.604 0.000 1.426 57 H CB 0.970 30.044 29.762 -1.146 0.000 1.410 57 H HN 0.177 nan 8.280 nan 0.000 0.597 58 I N 3.345 123.410 120.570 -0.843 0.000 3.001 58 I HA -0.212 3.958 4.170 -0.000 0.000 0.268 58 I C 1.870 177.950 176.117 -0.063 0.000 1.267 58 I CA 1.169 62.280 61.300 -0.315 0.000 1.472 58 I CB -0.035 37.885 38.000 -0.132 0.000 1.089 58 I HN 0.521 nan 8.210 nan 0.000 0.468 59 S N -0.096 115.451 115.700 -0.255 0.000 2.558 59 S HA 0.099 4.569 4.470 -0.000 0.000 0.217 59 S C 0.447 175.191 174.600 0.239 0.000 0.975 59 S CA -0.367 57.916 58.200 0.139 0.000 0.912 59 S CB -0.291 63.094 63.200 0.308 0.000 0.776 59 S HN 0.159 nan 8.310 nan 0.000 0.526 60 F N 1.892 121.925 119.950 0.138 0.000 2.404 60 F HA 0.718 5.245 4.527 -0.000 0.000 0.345 60 F C 1.459 177.308 175.800 0.083 0.000 1.110 60 F CA -1.786 56.268 58.000 0.091 0.000 1.130 60 F CB 0.534 39.539 39.000 0.008 0.000 1.129 60 F HN 0.132 nan 8.300 nan 0.000 0.500 61 A N 3.347 126.302 122.820 0.225 0.000 2.024 61 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 61 A C 2.310 179.971 177.584 0.128 0.000 1.164 61 A CA 1.540 53.640 52.037 0.105 0.000 0.643 61 A CB -0.702 18.297 19.000 -0.002 0.000 0.806 61 A HN 0.803 nan 8.150 nan 0.000 0.451 62 K N -0.211 120.262 120.400 0.123 0.000 2.218 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 62 K C 0.378 177.009 176.600 0.051 0.000 1.046 62 K CA 1.493 57.821 56.287 0.069 0.000 0.933 62 K CB -0.157 32.367 32.500 0.041 0.000 0.728 62 K HN 0.426 nan 8.250 nan 0.000 0.454 63 N N 0.533 119.266 118.700 0.054 0.000 2.276 63 N HA 0.013 4.753 4.740 -0.000 0.000 0.212 63 N C -0.851 174.431 175.510 -0.381 0.000 1.127 63 N CA 0.241 53.212 53.050 -0.131 0.000 0.834 63 N CB 0.373 38.754 38.487 -0.176 0.000 1.014 63 N HN 0.232 nan 8.380 nan 0.000 0.491 64 H N 0.081 119.113 119.070 -0.063 0.000 2.744 64 H HA 0.168 4.724 4.556 -0.000 0.000 0.339 64 H C -0.231 175.076 175.328 -0.034 0.000 1.004 64 H CA -0.806 55.198 56.048 -0.074 0.000 1.257 64 H CB 2.188 31.854 29.762 -0.160 0.000 1.552 64 H HN -0.082 nan 8.280 nan 0.000 0.522 65 K N 2.527 122.971 120.400 0.073 0.000 2.489 65 K HA -0.073 4.247 4.320 -0.000 0.000 0.278 65 K C -0.096 176.544 176.600 0.067 0.000 1.000 65 K CA 0.342 56.659 56.287 0.051 0.000 1.012 65 K CB 0.154 32.676 32.500 0.036 0.000 0.903 65 K HN 0.606 nan 8.250 nan 0.000 0.485 66 D N 1.945 122.372 120.400 0.046 0.000 2.870 66 D HA -0.176 4.464 4.640 -0.000 0.000 0.228 66 D C -1.128 175.196 176.300 0.040 0.000 1.147 66 D CA 1.184 55.208 54.000 0.040 0.000 0.757 66 D CB -0.584 40.240 40.800 0.040 0.000 1.091 66 D HN 0.623 nan 8.370 nan 0.000 0.429 67 K N 0.198 120.621 120.400 0.039 0.000 2.513 67 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 67 K C -0.209 176.394 176.600 0.005 0.000 0.939 67 K CA -0.809 55.486 56.287 0.013 0.000 0.793 67 K CB 2.441 34.929 32.500 -0.019 0.000 1.241 67 K HN -0.182 nan 8.250 nan 0.000 0.431 68 E N 1.828 122.027 120.200 -0.002 0.000 2.232 68 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 68 E C -2.508 174.076 176.600 -0.027 0.000 1.001 68 E CA -2.533 53.869 56.400 0.003 0.000 0.870 68 E CB 0.684 30.400 29.700 0.027 0.000 1.175 68 E HN 0.239 nan 8.360 nan 0.000 0.407 69 P HA 0.007 nan 4.420 nan 0.000 0.267 69 P C -0.658 176.546 177.300 -0.159 0.000 1.200 69 P CA 0.488 63.469 63.100 -0.197 0.000 0.772 69 P CB 0.047 31.585 31.700 -0.270 0.000 0.855 70 Y N -1.579 118.667 120.300 -0.091 0.000 4.907 70 Y HA -0.277 4.273 4.550 -0.000 0.000 0.246 70 Y C 0.836 176.627 175.900 -0.182 0.000 0.968 70 Y CA 0.568 58.554 58.100 -0.190 0.000 1.961 70 Y CB -2.595 35.826 38.460 -0.065 0.000 1.487 70 Y HN 0.346 nan 8.280 nan 0.000 0.575 71 S N -0.152 115.511 115.700 -0.061 0.000 2.603 71 S HA 0.559 5.029 4.470 -0.000 0.000 0.268 71 S C 0.388 174.925 174.600 -0.105 0.000 1.317 71 S CA -0.345 57.821 58.200 -0.057 0.000 1.012 71 S CB 1.735 64.908 63.200 -0.045 0.000 0.926 71 S HN 0.202 nan 8.310 nan 0.000 0.539 72 T N 2.006 116.522 114.554 -0.064 0.000 2.897 72 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 72 T C -0.885 173.792 174.700 -0.038 0.000 1.004 72 T CA -0.110 61.951 62.100 -0.065 0.000 1.106 72 T CB 0.097 68.936 68.868 -0.048 0.000 0.949 72 T HN 0.661 nan 8.240 nan 0.000 0.520 73 Y N 0.516 120.652 120.300 -0.274 0.000 2.588 73 Y HA 0.472 5.022 4.550 -0.000 0.000 0.343 73 Y C -0.791 174.885 175.900 -0.373 0.000 1.065 73 Y CA -0.898 56.988 58.100 -0.357 0.000 1.038 73 Y CB 1.958 40.091 38.460 -0.545 0.000 1.297 73 Y HN 0.599 nan 8.280 nan 0.000 0.467 74 T N 5.006 118.936 114.554 -1.039 0.000 2.821 74 T HA 0.357 4.707 4.350 -0.000 0.000 0.307 74 T C -1.138 173.063 174.700 -0.831 0.000 1.034 74 T CA -0.193 61.468 62.100 -0.732 0.000 0.953 74 T CB -0.516 68.047 68.868 -0.507 0.000 0.968 74 T HN 0.426 nan 8.240 nan 0.000 0.462 75 Y N 2.705 122.870 120.300 -0.225 0.000 2.336 75 Y HA 0.214 4.764 4.550 -0.000 0.000 0.331 75 Y C 1.432 177.380 175.900 0.080 0.000 1.211 75 Y CA -0.548 57.617 58.100 0.107 0.000 1.346 75 Y CB 0.674 39.321 38.460 0.311 0.000 1.271 75 Y HN 0.502 nan 8.280 nan 0.000 0.538 76 H N 1.003 120.328 119.070 0.426 0.000 2.466 76 H HA 0.104 4.660 4.556 -0.000 0.000 0.338 76 H C -0.269 175.032 175.328 -0.044 0.000 1.091 76 H CA -0.747 55.433 56.048 0.219 0.000 1.207 76 H CB 2.027 31.846 29.762 0.095 0.000 1.466 76 H HN 0.606 nan 8.280 nan 0.000 0.493 77 S N 4.239 119.685 115.700 -0.422 0.000 2.702 77 S HA -0.045 4.425 4.470 -0.000 0.000 0.314 77 S C -1.114 173.195 174.600 -0.485 0.000 1.244 77 S CA -0.898 56.605 58.200 -1.162 0.000 1.058 77 S CB 0.370 63.165 63.200 -0.675 0.000 0.783 77 S HN 0.562 nan 8.310 nan 0.000 0.503 78 P HA -0.024 nan 4.420 nan 0.000 0.237 78 P C 0.246 177.454 177.300 -0.153 0.000 1.178 78 P CA 0.183 63.177 63.100 -0.178 0.000 0.766 78 P CB -0.000 31.640 31.700 -0.100 0.000 0.876 79 R N 3.069 123.455 120.500 -0.190 0.000 2.421 79 R HA 0.149 4.489 4.340 -0.000 0.000 0.305 79 R C -2.054 174.138 176.300 -0.181 0.000 1.039 79 R CA -1.705 54.205 56.100 -0.316 0.000 1.003 79 R CB -0.534 29.425 30.300 -0.568 0.000 0.959 79 R HN 0.068 nan 8.270 nan 0.000 0.427 80 P HA 0.058 nan 4.420 nan 0.000 0.267 80 P C 0.322 177.570 177.300 -0.086 0.000 1.205 80 P CA 0.874 63.915 63.100 -0.098 0.000 0.765 80 P CB 0.999 32.648 31.700 -0.084 0.000 0.828 81 G N 2.035 110.801 108.800 -0.057 0.000 2.245 81 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 81 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 81 G C 0.113 174.998 174.900 -0.026 0.000 0.985 81 G CA 0.354 45.431 45.100 -0.039 0.000 0.625 81 G HN 0.683 nan 8.290 nan 0.000 0.536 82 D N 1.249 121.627 120.400 -0.036 0.000 2.280 82 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 82 D C 0.851 177.158 176.300 0.012 0.000 1.129 82 D CA -0.104 53.897 54.000 0.001 0.000 0.848 82 D CB 0.892 41.706 40.800 0.022 0.000 1.107 82 D HN 0.249 nan 8.370 nan 0.000 0.471 83 D N 0.864 121.292 120.400 0.047 0.000 2.440 83 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 83 D C 0.116 176.484 176.300 0.113 0.000 1.150 83 D CA -0.337 53.710 54.000 0.078 0.000 0.832 83 D CB -0.397 40.444 40.800 0.068 0.000 0.992 83 D HN 0.188 nan 8.370 nan 0.000 0.502 84 S N 0.211 115.982 115.700 0.118 0.000 2.596 84 S HA 0.493 4.963 4.470 -0.000 0.000 0.260 84 S C 0.552 175.291 174.600 0.231 0.000 1.336 84 S CA -0.160 58.141 58.200 0.169 0.000 0.993 84 S CB 0.898 64.228 63.200 0.215 0.000 0.923 84 S HN 0.457 nan 8.310 nan 0.000 0.567 85 T N -1.867 112.830 114.554 0.238 0.000 2.883 85 T HA 0.623 4.973 4.350 -0.000 0.000 0.301 85 T C -1.442 173.352 174.700 0.156 0.000 1.158 85 T CA -0.932 61.290 62.100 0.203 0.000 1.007 85 T CB 1.542 70.332 68.868 -0.130 0.000 1.186 85 T HN 0.726 nan 8.240 nan 0.000 0.499 86 Q N 0.310 120.171 119.800 0.103 0.000 2.359 86 Q HA 0.467 4.807 4.340 -0.000 0.000 0.274 86 Q C -1.326 174.676 176.000 0.003 0.000 1.074 86 Q CA -0.861 54.923 55.803 -0.032 0.000 0.810 86 Q CB 3.036 31.623 28.738 -0.251 0.000 1.342 86 Q HN 0.803 nan 8.270 nan 0.000 0.427 87 E N 0.238 120.430 120.200 -0.014 0.000 2.338 87 E HA 0.470 4.820 4.350 -0.000 0.000 0.272 87 E C -0.656 175.981 176.600 0.061 0.000 1.029 87 E CA 0.271 56.656 56.400 -0.025 0.000 0.872 87 E CB 0.822 30.513 29.700 -0.014 0.000 1.015 87 E HN 0.680 nan 8.360 nan 0.000 0.417 88 G N 2.895 111.693 108.800 -0.004 0.000 2.798 88 G HA2 0.568 4.528 3.960 -0.000 0.000 0.286 88 G HA3 0.568 4.528 3.960 -0.000 0.000 0.286 88 G C -1.331 173.564 174.900 -0.008 0.000 1.389 88 G CA -0.640 44.528 45.100 0.112 0.000 0.894 88 G HN 0.433 nan 8.290 nan 0.000 0.488 89 I N 0.721 121.280 120.570 -0.020 0.000 2.433 89 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 89 I C -0.254 175.556 176.117 -0.511 0.000 1.001 89 I CA -0.592 60.494 61.300 -0.357 0.000 1.119 89 I CB 1.541 39.125 38.000 -0.694 0.000 1.289 89 I HN 0.244 nan 8.210 nan 0.000 0.438 90 L N 5.534 126.485 121.223 -0.453 0.000 2.276 90 L HA 0.293 4.633 4.340 -0.000 0.000 0.286 90 L C -0.658 175.993 176.870 -0.366 0.000 1.061 90 L CA -0.357 54.285 54.840 -0.330 0.000 0.807 90 L CB 0.680 42.558 42.059 -0.300 0.000 1.177 90 L HN 0.488 nan 8.230 nan 0.000 0.429 91 W N 3.986 125.336 121.300 0.083 0.000 2.485 91 W HA 0.438 5.098 4.660 -0.000 0.000 0.364 91 W C -1.989 174.498 176.519 -0.054 0.000 1.171 91 W CA -1.903 55.435 57.345 -0.012 0.000 1.304 91 W CB 0.393 30.002 29.460 0.247 0.000 1.335 91 W HN 0.250 nan 8.180 nan 0.000 0.643 92 P HA -0.018 nan 4.420 nan 0.000 0.269 92 P C -0.548 176.749 177.300 -0.005 0.000 1.217 92 P CA -0.190 62.910 63.100 0.001 0.000 0.783 92 P CB 0.302 31.985 31.700 -0.028 0.000 0.898 93 V N 4.015 123.723 119.914 -0.344 0.000 2.529 93 V HA 0.125 4.245 4.120 -0.000 0.000 0.292 93 V C 0.646 176.363 176.094 -0.629 0.000 1.028 93 V CA 0.744 62.419 62.300 -1.041 0.000 1.074 93 V CB -0.948 30.396 31.823 -0.797 0.000 0.958 93 V HN 0.725 nan 8.190 nan 0.000 0.481 94 H N 1.739 120.391 119.070 -0.698 0.000 3.016 94 H HA 0.275 4.831 4.556 -0.000 0.000 0.362 94 H C 0.093 175.354 175.328 -0.112 0.000 1.233 94 H CA -0.868 54.996 56.048 -0.307 0.000 1.124 94 H CB 1.055 30.654 29.762 -0.272 0.000 1.850 94 H HN 0.639 nan 8.280 nan 0.000 0.549 95 C N 0.815 120.032 119.300 -0.138 0.000 4.114 95 C HA -0.146 4.314 4.460 -0.000 0.000 0.300 95 C C 0.894 175.784 174.990 -0.166 0.000 1.423 95 C CA 0.228 59.161 59.018 -0.142 0.000 2.034 95 C CB -3.380 24.319 27.740 -0.069 0.000 1.299 95 C HN 0.506 nan 8.230 nan 0.000 0.727 96 V N 2.069 121.874 119.914 -0.182 0.000 2.529 96 V HA 0.109 4.229 4.120 -0.000 0.000 0.292 96 V C 1.101 176.913 176.094 -0.470 0.000 1.028 96 V CA 0.142 62.312 62.300 -0.217 0.000 1.074 96 V CB 0.741 32.477 31.823 -0.146 0.000 0.958 96 V HN 0.687 nan 8.190 nan 0.000 0.481 97 K N 5.848 125.784 120.400 -0.775 0.000 2.550 97 K HA -0.035 4.285 4.320 -0.000 0.000 0.280 97 K C 0.450 176.634 176.600 -0.693 0.000 0.987 97 K CA 0.255 55.707 56.287 -1.393 0.000 1.048 97 K CB -0.204 31.505 32.500 -1.318 0.000 0.879 97 K HN 0.710 nan 8.250 nan 0.000 0.491 98 N N -0.201 118.158 118.700 -0.567 0.000 2.754 98 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 98 N C -0.930 174.526 175.510 -0.090 0.000 1.093 98 N CA 1.654 54.624 53.050 -0.134 0.000 0.699 98 N CB -1.818 36.638 38.487 -0.052 0.000 1.016 98 N HN 0.985 nan 8.380 nan 0.000 0.552 99 T N -5.457 109.030 114.554 -0.111 0.000 2.893 99 T HA 0.367 4.717 4.350 -0.000 0.000 0.291 99 T C 0.834 175.566 174.700 0.053 0.000 1.028 99 T CA -0.515 61.576 62.100 -0.015 0.000 0.995 99 T CB 2.138 70.978 68.868 -0.047 0.000 1.051 99 T HN 0.260 nan 8.240 nan 0.000 0.470 100 W N 3.012 124.280 121.300 -0.053 0.000 2.277 100 W HA -0.183 4.477 4.660 -0.000 0.000 0.327 100 W C 2.153 178.645 176.519 -0.046 0.000 1.284 100 W CA 2.895 60.218 57.345 -0.036 0.000 1.277 100 W CB -1.041 28.396 29.460 -0.038 0.000 1.141 100 W HN 0.979 nan 8.180 nan 0.000 0.482 101 G N -0.490 108.329 108.800 0.032 0.000 2.547 101 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.221 101 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.221 101 G C 1.507 176.190 174.900 -0.361 0.000 1.140 101 G CA 2.268 47.211 45.100 -0.261 0.000 0.760 101 G HN 0.526 nan 8.290 nan 0.000 0.583 102 S N -0.294 115.274 115.700 -0.219 0.000 2.593 102 S HA 0.208 4.678 4.470 -0.000 0.000 0.217 102 S C 0.890 175.490 174.600 0.001 0.000 0.966 102 S CA -0.167 57.961 58.200 -0.120 0.000 0.914 102 S CB 0.011 63.114 63.200 -0.163 0.000 0.776 102 S HN 0.586 nan 8.310 nan 0.000 0.523 103 Q N 1.132 120.863 119.800 -0.116 0.000 2.392 103 Q HA 0.410 4.750 4.340 -0.000 0.000 0.262 103 Q C -0.517 175.403 176.000 -0.134 0.000 1.003 103 Q CA -0.217 55.540 55.803 -0.076 0.000 0.888 103 Q CB 0.565 29.235 28.738 -0.113 0.000 1.260 103 Q HN 0.400 nan 8.270 nan 0.000 0.435 104 L N 1.882 123.058 121.223 -0.078 0.000 2.456 104 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 104 L C 0.157 176.964 176.870 -0.104 0.000 1.189 104 L CA -0.614 54.175 54.840 -0.086 0.000 0.846 104 L CB 0.165 42.178 42.059 -0.076 0.000 1.111 104 L HN 0.455 nan 8.230 nan 0.000 0.475 105 V N -0.672 119.182 119.914 -0.099 0.000 2.720 105 V HA -0.074 4.046 4.120 -0.000 0.000 0.307 105 V C 0.922 176.989 176.094 -0.045 0.000 1.071 105 V CA -0.325 61.928 62.300 -0.079 0.000 1.199 105 V CB 0.230 32.024 31.823 -0.048 0.000 0.900 105 V HN 0.753 nan 8.190 nan 0.000 0.494 106 D N 2.636 123.024 120.400 -0.020 0.000 2.157 106 D HA -0.263 4.377 4.640 -0.000 0.000 0.191 106 D C 1.863 178.155 176.300 -0.012 0.000 1.004 106 D CA 2.360 56.357 54.000 -0.005 0.000 0.854 106 D CB -0.164 40.650 40.800 0.023 0.000 0.936 106 D HN 0.936 nan 8.370 nan 0.000 0.446 107 Q N -0.008 119.787 119.800 -0.007 0.000 2.226 107 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 107 Q C 1.845 177.831 176.000 -0.024 0.000 0.975 107 Q CA 1.001 56.798 55.803 -0.009 0.000 0.866 107 Q CB -0.069 28.670 28.738 0.001 0.000 0.915 107 Q HN 0.325 nan 8.270 nan 0.000 0.440 108 I N -0.845 119.705 120.570 -0.033 0.000 2.628 108 I HA -0.084 4.086 4.170 -0.000 0.000 0.255 108 I C 1.956 178.035 176.117 -0.062 0.000 1.119 108 I CA 0.531 61.801 61.300 -0.050 0.000 1.448 108 I CB -0.720 37.248 38.000 -0.054 0.000 1.133 108 I HN 0.321 nan 8.210 nan 0.000 0.438 109 M N 1.863 121.428 119.600 -0.058 0.000 2.108 109 M HA -0.294 4.186 4.480 -0.000 0.000 0.257 109 M C 1.701 177.963 176.300 -0.063 0.000 1.071 109 M CA 2.018 57.281 55.300 -0.062 0.000 1.093 109 M CB -0.841 31.731 32.600 -0.046 0.000 1.345 109 M HN 0.192 nan 8.290 nan 0.000 0.403 110 D N -1.417 118.953 120.400 -0.050 0.000 2.144 110 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 110 D C 1.973 178.230 176.300 -0.072 0.000 0.984 110 D CA 1.200 55.168 54.000 -0.053 0.000 0.834 110 D CB -0.050 40.728 40.800 -0.035 0.000 0.955 110 D HN 0.452 nan 8.370 nan 0.000 0.465 111 Q N -0.333 119.425 119.800 -0.068 0.000 2.079 111 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 111 Q C 2.092 178.029 176.000 -0.106 0.000 0.974 111 Q CA 1.084 56.841 55.803 -0.077 0.000 0.840 111 Q CB -0.283 28.416 28.738 -0.065 0.000 0.898 111 Q HN 0.218 nan 8.270 nan 0.000 0.430 112 V N -0.768 119.081 119.914 -0.108 0.000 2.261 112 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 112 V C 2.177 178.178 176.094 -0.154 0.000 1.047 112 V CA 1.688 63.913 62.300 -0.125 0.000 1.015 112 V CB -0.584 31.165 31.823 -0.123 0.000 0.642 112 V HN 0.222 nan 8.190 nan 0.000 0.446 113 V N 0.757 120.582 119.914 -0.148 0.000 2.343 113 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 113 V C 2.767 178.675 176.094 -0.309 0.000 1.051 113 V CA 2.556 64.748 62.300 -0.180 0.000 1.036 113 V CB -0.928 30.828 31.823 -0.111 0.000 0.654 113 V HN 0.849 nan 8.190 nan 0.000 0.451 114 T N -2.359 112.049 114.554 -0.243 0.000 3.014 114 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 114 T C 1.500 175.993 174.700 -0.344 0.000 1.078 114 T CA 0.856 62.797 62.100 -0.265 0.000 1.135 114 T CB -0.160 68.626 68.868 -0.136 0.000 0.895 114 T HN 0.434 nan 8.240 nan 0.000 0.480 115 K N -0.071 120.163 120.400 -0.276 0.000 2.397 115 K HA 0.231 4.551 4.320 -0.000 0.000 0.202 115 K C -0.588 175.933 176.600 -0.132 0.000 1.022 115 K CA -0.289 55.892 56.287 -0.175 0.000 1.141 115 K CB -0.007 32.443 32.500 -0.085 0.000 0.857 115 K HN 0.522 nan 8.250 nan 0.000 0.514 116 H N -0.080 118.957 119.070 -0.055 0.000 2.604 116 H HA -0.183 4.373 4.556 -0.000 0.000 0.321 116 H C -0.524 174.754 175.328 -0.083 0.000 1.132 116 H CA 0.186 56.196 56.048 -0.064 0.000 1.129 116 H CB -1.958 27.774 29.762 -0.049 0.000 1.526 116 H HN 0.225 nan 8.280 nan 0.000 0.415 117 I N 0.692 121.231 120.570 -0.052 0.000 2.474 117 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 117 I C 0.958 176.989 176.117 -0.143 0.000 1.048 117 I CA -0.390 60.854 61.300 -0.093 0.000 1.383 117 I CB 0.710 38.636 38.000 -0.122 0.000 1.412 117 I HN 0.204 nan 8.210 nan 0.000 0.531 118 K N 6.827 127.103 120.400 -0.206 0.000 2.511 118 K HA 0.169 4.489 4.320 -0.000 0.000 0.280 118 K C -0.886 175.509 176.600 -0.343 0.000 1.008 118 K CA 0.614 56.681 56.287 -0.365 0.000 1.050 118 K CB 0.174 32.201 32.500 -0.788 0.000 0.889 118 K HN 0.413 nan 8.250 nan 0.000 0.484 119 I N 4.587 124.960 120.570 -0.328 0.000 2.412 119 I HA 0.256 4.426 4.170 -0.000 0.000 0.296 119 I C -0.677 175.226 176.117 -0.357 0.000 0.987 119 I CA -1.361 59.744 61.300 -0.325 0.000 1.180 119 I CB 1.889 39.695 38.000 -0.324 0.000 1.340 119 I HN 0.227 nan 8.210 nan 0.000 0.455 120 V N 4.864 124.577 119.914 -0.335 0.000 2.384 120 V HA 0.278 4.398 4.120 -0.000 0.000 0.287 120 V C -0.502 175.412 176.094 -0.301 0.000 1.020 120 V CA -0.726 61.387 62.300 -0.313 0.000 0.850 120 V CB 1.644 33.290 31.823 -0.295 0.000 0.987 120 V HN 0.604 nan 8.190 nan 0.000 0.436 121 D N 4.899 125.100 120.400 -0.332 0.000 2.225 121 D HA 0.413 5.053 4.640 -0.000 0.000 0.248 121 D C -0.021 176.145 176.300 -0.223 0.000 1.096 121 D CA -0.231 53.587 54.000 -0.303 0.000 0.863 121 D CB 1.864 42.386 40.800 -0.463 0.000 1.156 121 D HN 0.671 nan 8.370 nan 0.000 0.450 122 K N -0.775 119.484 120.400 -0.234 0.000 2.350 122 K HA 0.647 4.967 4.320 -0.000 0.000 0.241 122 K C 0.675 176.898 176.600 -0.628 0.000 0.994 122 K CA -1.048 54.934 56.287 -0.508 0.000 0.839 122 K CB 1.961 34.265 32.500 -0.327 0.000 1.244 122 K HN 0.385 nan 8.250 nan 0.000 0.443 123 G N 0.612 108.624 108.800 -1.313 0.000 2.176 123 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 123 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 123 G C 0.330 175.173 174.900 -0.095 0.000 0.979 123 G CA 0.356 45.175 45.100 -0.468 0.000 0.641 123 G HN 0.682 nan 8.290 nan 0.000 0.530 124 F N 1.011 120.822 119.950 -0.231 0.000 2.126 124 F HA 0.203 4.730 4.527 -0.000 0.000 0.299 124 F C 1.586 177.461 175.800 0.125 0.000 1.096 124 F CA 1.334 59.338 58.000 0.007 0.000 1.255 124 F CB -0.042 38.978 39.000 0.033 0.000 0.997 124 F HN 0.176 nan 8.300 nan 0.000 0.479 125 L N 1.126 122.559 121.223 0.349 0.000 2.462 125 L HA 0.000 4.340 4.340 -0.000 0.000 0.272 125 L C 1.610 178.592 176.870 0.185 0.000 1.166 125 L CA -0.180 54.786 54.840 0.210 0.000 0.880 125 L CB 0.634 42.816 42.059 0.205 0.000 1.142 125 L HN 0.042 nan 8.230 nan 0.000 0.473 126 T N 0.272 114.843 114.554 0.027 0.000 2.778 126 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 126 T C 1.163 175.743 174.700 -0.201 0.000 1.050 126 T CA 1.739 63.810 62.100 -0.049 0.000 1.137 126 T CB -0.222 68.590 68.868 -0.094 0.000 0.860 126 T HN 0.809 nan 8.240 nan 0.000 0.468 127 D N 0.987 121.335 120.400 -0.085 0.000 2.363 127 D HA 0.010 4.650 4.640 -0.000 0.000 0.214 127 D C 0.646 176.916 176.300 -0.049 0.000 1.093 127 D CA -0.304 53.651 54.000 -0.074 0.000 0.837 127 D CB 0.053 40.847 40.800 -0.009 0.000 0.948 127 D HN 0.517 nan 8.370 nan 0.000 0.507 128 R N -0.842 119.617 120.500 -0.068 0.000 2.643 128 R HA 0.489 4.829 4.340 -0.000 0.000 0.269 128 R C -1.235 175.073 176.300 0.013 0.000 1.037 128 R CA -0.850 55.233 56.100 -0.028 0.000 0.894 128 R CB 1.152 31.532 30.300 0.133 0.000 1.238 128 R HN -0.185 nan 8.270 nan 0.000 0.459 129 E N 1.660 121.733 120.200 -0.212 0.000 2.366 129 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 129 E C -1.548 175.050 176.600 -0.004 0.000 1.051 129 E CA -0.083 56.282 56.400 -0.057 0.000 0.884 129 E CB 0.569 30.039 29.700 -0.383 0.000 1.006 129 E HN 0.456 nan 8.360 nan 0.000 0.417 130 Y N 4.000 124.258 120.300 -0.069 0.000 2.338 130 Y HA 0.265 4.815 4.550 -0.000 0.000 0.333 130 Y C -0.329 175.525 175.900 -0.076 0.000 0.968 130 Y CA -0.723 57.347 58.100 -0.050 0.000 1.123 130 Y CB 0.921 39.429 38.460 0.080 0.000 1.165 130 Y HN 0.591 nan 8.280 nan 0.000 0.452 131 Y N 0.163 120.613 120.300 0.250 0.000 2.301 131 Y HA 0.033 4.583 4.550 -0.000 0.000 0.295 131 Y C 1.620 177.593 175.900 0.122 0.000 1.126 131 Y CA 0.391 58.604 58.100 0.189 0.000 1.154 131 Y CB -0.164 38.407 38.460 0.185 0.000 1.075 131 Y HN 0.469 nan 8.280 nan 0.000 0.534 132 S N 0.492 116.321 115.700 0.216 0.000 2.576 132 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 132 S C 1.337 176.014 174.600 0.127 0.000 1.339 132 S CA 0.050 58.309 58.200 0.098 0.000 1.039 132 S CB 1.142 64.249 63.200 -0.155 0.000 0.902 132 S HN 0.358 nan 8.310 nan 0.000 0.516 133 A N 4.031 126.910 122.820 0.099 0.000 2.167 133 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 133 A C 1.345 178.882 177.584 -0.078 0.000 1.151 133 A CA 0.583 52.602 52.037 -0.030 0.000 0.735 133 A CB -0.607 18.293 19.000 -0.166 0.000 0.802 133 A HN 0.861 nan 8.150 nan 0.000 0.467 134 F N -0.484 119.442 119.950 -0.039 0.000 2.270 134 F HA 0.147 4.674 4.527 -0.000 0.000 0.295 134 F C 1.155 177.049 175.800 0.156 0.000 1.087 134 F CA 1.193 59.214 58.000 0.035 0.000 1.365 134 F CB 0.033 39.075 39.000 0.070 0.000 1.056 134 F HN 0.620 nan 8.300 nan 0.000 0.506 135 H N -3.059 116.247 119.070 0.394 0.000 2.935 135 H HA 0.324 4.880 4.556 -0.000 0.000 0.297 135 H C -1.415 173.989 175.328 0.128 0.000 1.423 135 H CA -1.947 54.272 56.048 0.284 0.000 1.161 135 H CB -0.100 29.782 29.762 0.200 0.000 1.841 135 H HN -0.134 nan 8.280 nan 0.000 0.506 136 D N 0.407 120.833 120.400 0.043 0.000 2.414 136 D HA 0.078 4.718 4.640 -0.000 0.000 0.251 136 D C 1.502 177.770 176.300 -0.054 0.000 1.252 136 D CA -0.171 53.586 54.000 -0.405 0.000 0.999 136 D CB 0.639 41.078 40.800 -0.602 0.000 1.093 136 D HN 0.801 nan 8.370 nan 0.000 0.515 137 I N -4.527 115.873 120.570 -0.283 0.000 3.176 137 I HA 0.114 4.284 4.170 -0.000 0.000 0.275 137 I C 0.675 176.446 176.117 -0.576 0.000 1.298 137 I CA 0.128 61.195 61.300 -0.388 0.000 1.445 137 I CB -0.508 37.147 38.000 -0.575 0.000 1.075 137 I HN 0.250 nan 8.210 nan 0.000 0.482 138 W N 0.566 121.668 121.300 -0.329 0.000 3.177 138 W HA 0.292 4.952 4.660 -0.000 0.000 0.309 138 W C 0.924 177.040 176.519 -0.671 0.000 1.224 138 W CA -0.487 56.438 57.345 -0.701 0.000 1.718 138 W CB -0.152 28.465 29.460 -1.406 0.000 1.078 138 W HN 0.088 nan 8.180 nan 0.000 0.618 139 N N 0.115 118.705 118.700 -0.183 0.000 2.721 139 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 139 N C 0.117 175.681 175.510 0.090 0.000 1.072 139 N CA 1.091 54.015 53.050 -0.211 0.000 0.710 139 N CB -1.625 36.652 38.487 -0.350 0.000 0.993 139 N HN 0.256 nan 8.380 nan 0.000 0.547 140 F N -0.678 119.358 119.950 0.144 0.000 2.135 140 F HA 0.030 4.557 4.527 -0.000 0.000 0.280 140 F C 1.577 177.454 175.800 0.129 0.000 1.109 140 F CA -0.023 58.048 58.000 0.118 0.000 1.163 140 F CB -0.253 38.816 39.000 0.116 0.000 1.062 140 F HN 0.148 nan 8.300 nan 0.000 0.496 141 H N 1.722 120.969 119.070 0.295 0.000 2.742 141 H HA 0.239 4.795 4.556 -0.000 0.000 0.302 141 H C -0.892 174.577 175.328 0.235 0.000 1.069 141 H CA -0.558 55.622 56.048 0.220 0.000 1.446 141 H CB 0.551 30.437 29.762 0.208 0.000 1.462 141 H HN -0.078 nan 8.280 nan 0.000 0.499 142 K N 2.465 122.791 120.400 -0.123 0.000 2.095 142 K HA 0.261 4.581 4.320 -0.000 0.000 0.252 142 K C 0.271 176.865 176.600 -0.011 0.000 0.977 142 K CA -0.513 55.814 56.287 0.066 0.000 0.900 142 K CB 1.348 33.903 32.500 0.091 0.000 1.060 142 K HN 0.794 nan 8.250 nan 0.000 0.449 143 T N -2.804 111.859 114.554 0.182 0.000 2.867 143 T HA 0.159 4.509 4.350 -0.000 0.000 0.286 143 T C 0.818 175.539 174.700 0.035 0.000 1.022 143 T CA -0.414 61.752 62.100 0.110 0.000 0.933 143 T CB 0.574 69.493 68.868 0.084 0.000 1.280 143 T HN 0.426 nan 8.240 nan 0.000 0.566 144 D N -0.671 119.719 120.400 -0.015 0.000 2.219 144 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 144 D C 1.863 178.159 176.300 -0.006 0.000 0.970 144 D CA 0.688 54.675 54.000 -0.023 0.000 0.851 144 D CB -0.407 40.339 40.800 -0.091 0.000 0.943 144 D HN 0.483 nan 8.370 nan 0.000 0.488 145 M N 0.782 120.320 119.600 -0.103 0.000 2.163 145 M HA -0.256 4.224 4.480 -0.000 0.000 0.258 145 M C 1.758 178.063 176.300 0.008 0.000 1.071 145 M CA 1.731 56.904 55.300 -0.212 0.000 1.093 145 M CB -0.839 31.319 32.600 -0.736 0.000 1.285 145 M HN -0.068 nan 8.290 nan 0.000 0.420 146 N N -0.393 118.405 118.700 0.164 0.000 2.069 146 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 146 N C 1.477 177.128 175.510 0.236 0.000 1.031 146 N CA 1.587 54.843 53.050 0.342 0.000 0.852 146 N CB -0.050 38.693 38.487 0.426 0.000 1.018 146 N HN 0.264 nan 8.380 nan 0.000 0.423 147 K N -0.415 120.081 120.400 0.160 0.000 2.057 147 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 147 K C 1.934 178.584 176.600 0.083 0.000 1.049 147 K CA 0.951 57.299 56.287 0.101 0.000 0.931 147 K CB -0.789 31.753 32.500 0.071 0.000 0.714 147 K HN 0.407 nan 8.250 nan 0.000 0.440 148 Y N 1.901 122.204 120.300 0.006 0.000 2.114 148 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 148 Y C 2.167 178.109 175.900 0.069 0.000 1.143 148 Y CA 1.404 59.515 58.100 0.019 0.000 1.135 148 Y CB -0.319 38.147 38.460 0.009 0.000 0.980 148 Y HN -0.094 nan 8.280 nan 0.000 0.499 149 L N 0.082 121.402 121.223 0.161 0.000 2.043 149 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 149 L C 2.340 179.260 176.870 0.083 0.000 1.075 149 L CA 2.008 56.907 54.840 0.099 0.000 0.752 149 L CB -0.630 41.452 42.059 0.038 0.000 0.891 149 L HN 0.364 nan 8.230 nan 0.000 0.432 150 E N -0.049 120.210 120.200 0.099 0.000 2.072 150 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 150 E C 2.144 178.621 176.600 -0.205 0.000 0.985 150 E CA 0.972 57.392 56.400 0.035 0.000 0.801 150 E CB -0.075 29.663 29.700 0.063 0.000 0.750 150 E HN 0.366 nan 8.360 nan 0.000 0.452 151 K N 0.787 120.980 120.400 -0.344 0.000 2.063 151 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 151 K C 1.264 177.346 176.600 -0.864 0.000 1.048 151 K CA 1.293 57.214 56.287 -0.610 0.000 0.928 151 K CB -0.017 32.045 32.500 -0.730 0.000 0.713 151 K HN 0.218 nan 8.250 nan 0.000 0.442 152 H N 0.060 118.900 119.070 -0.384 0.000 2.610 152 H HA 0.056 4.612 4.556 -0.000 0.000 0.302 152 H C -0.551 174.745 175.328 -0.053 0.000 1.063 152 H CA 0.395 56.318 56.048 -0.208 0.000 1.159 152 H CB -0.498 29.161 29.762 -0.172 0.000 1.427 152 H HN 0.425 nan 8.280 nan 0.000 0.553 153 H N -0.761 118.351 119.070 0.070 0.000 2.713 153 H HA -0.145 4.411 4.556 -0.000 0.000 0.311 153 H C -0.084 175.301 175.328 0.096 0.000 1.175 153 H CA 0.635 56.715 56.048 0.053 0.000 1.143 153 H CB -1.938 27.814 29.762 -0.017 0.000 1.434 153 H HN 0.214 nan 8.280 nan 0.000 0.418 154 T N 1.194 115.898 114.554 0.250 0.000 2.799 154 T HA 0.023 4.373 4.350 -0.000 0.000 0.296 154 T C 1.303 176.225 174.700 0.369 0.000 0.947 154 T CA 0.272 62.537 62.100 0.275 0.000 1.141 154 T CB 0.630 69.619 68.868 0.202 0.000 0.891 154 T HN 0.544 nan 8.240 nan 0.000 0.533 155 D N 2.329 122.897 120.400 0.281 0.000 2.423 155 D HA -0.013 4.627 4.640 -0.000 0.000 0.212 155 D C 0.525 176.998 176.300 0.288 0.000 1.060 155 D CA 0.094 54.252 54.000 0.263 0.000 0.872 155 D CB 0.541 41.430 40.800 0.149 0.000 1.012 155 D HN 0.762 nan 8.370 nan 0.000 0.503 156 E N -0.010 120.348 120.200 0.265 0.000 2.340 156 E HA 0.559 4.909 4.350 -0.000 0.000 0.273 156 E C -1.473 175.249 176.600 0.203 0.000 0.891 156 E CA -1.104 55.427 56.400 0.218 0.000 0.757 156 E CB 2.669 32.475 29.700 0.177 0.000 1.231 156 E HN -0.161 nan 8.360 nan 0.000 0.439 157 V N 2.618 122.566 119.914 0.057 0.000 2.531 157 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 157 V C -1.498 174.536 176.094 -0.101 0.000 1.034 157 V CA -0.648 61.671 62.300 0.032 0.000 0.865 157 V CB 1.180 32.980 31.823 -0.039 0.000 0.995 157 V HN 0.631 nan 8.190 nan 0.000 0.424 158 Y N 4.867 125.180 120.300 0.022 0.000 2.352 158 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 158 Y C 0.064 175.909 175.900 -0.091 0.000 0.992 158 Y CA -0.570 57.535 58.100 0.009 0.000 1.100 158 Y CB 1.860 40.364 38.460 0.074 0.000 1.192 158 Y HN 0.448 nan 8.280 nan 0.000 0.458 159 I N 4.784 125.388 120.570 0.057 0.000 2.465 159 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 159 I C -0.755 175.371 176.117 0.015 0.000 1.014 159 I CA -0.938 60.364 61.300 0.003 0.000 1.093 159 I CB 1.528 39.532 38.000 0.007 0.000 1.267 159 I HN 0.395 nan 8.210 nan 0.000 0.431 160 V N 2.447 122.345 119.914 -0.027 0.000 3.160 160 V HA 1.109 5.229 4.120 -0.000 0.000 0.310 160 V C 0.048 176.133 176.094 -0.016 0.000 1.181 160 V CA 0.047 62.351 62.300 0.008 0.000 1.047 160 V CB 1.248 33.063 31.823 -0.014 0.000 1.068 160 V HN 1.092 nan 8.190 nan 0.000 0.441 161 G N 0.132 108.940 108.800 0.013 0.000 2.341 161 G HA2 0.422 4.382 3.960 -0.000 0.000 0.196 161 G HA3 0.422 4.382 3.960 -0.000 0.000 0.196 161 G C -0.571 174.298 174.900 -0.051 0.000 1.231 161 G CA 0.455 45.541 45.100 -0.023 0.000 1.155 161 G HN 2.385 nan 8.290 nan 0.000 0.529 162 V N -2.784 117.062 119.914 -0.113 0.000 3.114 162 V HA 0.997 5.117 4.120 -0.000 0.000 0.308 162 V C 0.350 176.243 176.094 -0.335 0.000 1.168 162 V CA -0.023 62.162 62.300 -0.192 0.000 1.015 162 V CB 1.284 32.987 31.823 -0.200 0.000 1.050 162 V HN 2.697 nan 8.190 nan 0.000 0.433 163 A N 1.850 124.446 122.820 -0.374 0.000 2.316 163 A HA 0.684 5.004 4.320 -0.000 0.000 0.284 163 A C 0.749 178.263 177.584 -0.117 0.000 1.115 163 A CA -0.192 51.717 52.037 -0.214 0.000 0.812 163 A CB 0.950 19.851 19.000 -0.166 0.000 1.064 163 A HN 1.543 nan 8.150 nan 0.000 0.489 164 L N 1.326 122.497 121.223 -0.086 0.000 2.013 164 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 164 L C 2.309 179.103 176.870 -0.127 0.000 1.073 164 L CA 2.891 57.682 54.840 -0.083 0.000 0.753 164 L CB -0.515 41.507 42.059 -0.061 0.000 0.890 164 L HN 0.865 nan 8.230 nan 0.000 0.432 165 E N -2.236 117.852 120.200 -0.185 0.000 2.481 165 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 165 E C 1.057 177.277 176.600 -0.633 0.000 1.047 165 E CA 0.692 56.871 56.400 -0.368 0.000 0.867 165 E CB -0.243 29.219 29.700 -0.398 0.000 0.858 165 E HN 0.628 nan 8.360 nan 0.000 0.513 166 Y N 0.066 120.226 120.300 -0.234 0.000 2.893 166 Y HA 0.096 4.646 4.550 -0.000 0.000 0.195 166 Y C 2.759 178.496 175.900 -0.271 0.000 0.964 166 Y CA 0.553 58.408 58.100 -0.409 0.000 1.596 166 Y CB -0.548 37.520 38.460 -0.653 0.000 1.247 166 Y HN 0.036 nan 8.280 nan 0.000 0.464 167 C N -0.284 118.997 119.300 -0.030 0.000 2.450 167 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 167 C C 2.566 177.550 174.990 -0.010 0.000 1.335 167 C CA 0.212 59.248 59.018 0.030 0.000 1.749 167 C CB -1.158 26.592 27.740 0.017 0.000 1.963 167 C HN 0.393 nan 8.230 nan 0.000 0.501 168 V N 1.768 121.648 119.914 -0.056 0.000 2.295 168 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 168 V C 2.741 178.813 176.094 -0.037 0.000 1.049 168 V CA 2.282 64.556 62.300 -0.044 0.000 1.024 168 V CB -0.684 31.107 31.823 -0.053 0.000 0.648 168 V HN 0.599 nan 8.190 nan 0.000 0.447 169 K N 0.268 120.628 120.400 -0.066 0.000 2.057 169 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 169 K C 2.166 178.727 176.600 -0.065 0.000 1.049 169 K CA 1.562 57.802 56.287 -0.079 0.000 0.931 169 K CB -0.318 32.111 32.500 -0.118 0.000 0.714 169 K HN 0.407 nan 8.250 nan 0.000 0.440 170 A N 0.510 123.314 122.820 -0.027 0.000 1.930 170 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 170 A C 2.138 179.734 177.584 0.020 0.000 1.175 170 A CA 2.029 54.074 52.037 0.013 0.000 0.627 170 A CB -0.856 18.217 19.000 0.121 0.000 0.815 170 A HN 0.432 nan 8.150 nan 0.000 0.443 171 T N 0.218 114.810 114.554 0.064 0.000 2.777 171 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 171 T C 2.267 177.031 174.700 0.107 0.000 1.040 171 T CA 1.444 63.642 62.100 0.163 0.000 1.141 171 T CB -0.446 68.511 68.868 0.148 0.000 0.868 171 T HN 0.585 nan 8.240 nan 0.000 0.444 172 A N 1.167 124.002 122.820 0.025 0.000 1.908 172 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 172 A C 2.287 179.821 177.584 -0.083 0.000 1.181 172 A CA 1.362 53.388 52.037 -0.018 0.000 0.627 172 A CB -0.838 18.143 19.000 -0.032 0.000 0.818 172 A HN 0.516 nan 8.150 nan 0.000 0.445 173 I N -0.451 120.039 120.570 -0.133 0.000 2.142 173 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 173 I C 2.766 178.781 176.117 -0.169 0.000 1.078 173 I CA 1.462 62.630 61.300 -0.219 0.000 1.343 173 I CB -0.359 37.440 38.000 -0.335 0.000 1.046 173 I HN 0.257 nan 8.210 nan 0.000 0.405 174 S N 0.862 116.453 115.700 -0.181 0.000 2.368 174 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 174 S C 2.243 176.511 174.600 -0.554 0.000 1.044 174 S CA 1.642 59.656 58.200 -0.311 0.000 1.062 174 S CB -0.561 62.367 63.200 -0.454 0.000 0.931 174 S HN 0.574 nan 8.310 nan 0.000 0.440 175 A N 1.564 123.997 122.820 -0.645 0.000 1.883 175 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 175 A C 2.393 179.967 177.584 -0.018 0.000 1.186 175 A CA 1.975 53.810 52.037 -0.338 0.000 0.624 175 A CB -1.223 17.745 19.000 -0.054 0.000 0.822 175 A HN 0.557 nan 8.150 nan 0.000 0.444 176 A N -0.608 122.187 122.820 -0.041 0.000 1.902 176 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 176 A C 1.932 179.511 177.584 -0.008 0.000 1.181 176 A CA 1.805 53.847 52.037 0.008 0.000 0.623 176 A CB -0.552 18.462 19.000 0.023 0.000 0.818 176 A HN 0.617 nan 8.150 nan 0.000 0.443 177 E N -0.487 119.694 120.200 -0.031 0.000 2.110 177 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 177 E C 1.580 178.151 176.600 -0.049 0.000 0.988 177 E CA 0.959 57.348 56.400 -0.018 0.000 0.804 177 E CB -0.192 29.505 29.700 -0.005 0.000 0.745 177 E HN 0.618 nan 8.360 nan 0.000 0.458 178 L N -1.095 120.080 121.223 -0.080 0.000 2.599 178 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 178 L C 1.356 178.084 176.870 -0.236 0.000 1.141 178 L CA 0.470 55.248 54.840 -0.104 0.000 0.877 178 L CB 0.268 42.315 42.059 -0.021 0.000 1.009 178 L HN 0.361 nan 8.230 nan 0.000 0.447 179 G N -1.730 106.966 108.800 -0.174 0.000 2.176 179 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 179 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 179 G C 0.050 174.817 174.900 -0.221 0.000 0.986 179 G CA -0.551 44.434 45.100 -0.192 0.000 0.643 179 G HN 0.232 nan 8.290 nan 0.000 0.522 180 Y N 0.772 121.073 120.300 0.002 0.000 2.497 180 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 180 Y C 1.183 177.082 175.900 -0.001 0.000 1.199 180 Y CA 0.352 58.464 58.100 0.021 0.000 1.425 180 Y CB 0.640 39.127 38.460 0.046 0.000 1.291 180 Y HN 0.105 nan 8.280 nan 0.000 0.562 181 K N 2.604 123.101 120.400 0.161 0.000 2.363 181 K HA 0.139 4.459 4.320 -0.000 0.000 0.289 181 K C -0.913 175.699 176.600 0.020 0.000 1.063 181 K CA -0.016 56.312 56.287 0.069 0.000 0.967 181 K CB 0.095 32.628 32.500 0.055 0.000 0.987 181 K HN 0.662 nan 8.250 nan 0.000 0.473 182 T N 2.943 117.491 114.554 -0.011 0.000 2.859 182 T HA 0.314 4.664 4.350 -0.000 0.000 0.281 182 T C -0.670 173.947 174.700 -0.138 0.000 1.005 182 T CA -0.522 61.539 62.100 -0.064 0.000 1.025 182 T CB 1.718 70.581 68.868 -0.008 0.000 0.977 182 T HN 0.470 nan 8.240 nan 0.000 0.458 183 T N 2.022 116.434 114.554 -0.237 0.000 2.916 183 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 183 T C -0.739 173.920 174.700 -0.069 0.000 1.031 183 T CA -0.531 61.448 62.100 -0.202 0.000 0.993 183 T CB 1.498 70.132 68.868 -0.391 0.000 1.045 183 T HN 0.344 nan 8.240 nan 0.000 0.454 184 V N 4.346 124.265 119.914 0.008 0.000 2.357 184 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 184 V C -0.178 175.987 176.094 0.117 0.000 1.018 184 V CA -0.801 61.532 62.300 0.056 0.000 0.841 184 V CB 1.225 33.067 31.823 0.030 0.000 0.991 184 V HN 0.726 nan 8.190 nan 0.000 0.437 185 L N 5.899 127.236 121.223 0.191 0.000 2.334 185 L HA 0.292 4.632 4.340 -0.000 0.000 0.286 185 L C 1.384 178.394 176.870 0.234 0.000 1.108 185 L CA -0.084 54.919 54.840 0.272 0.000 0.875 185 L CB 0.373 42.679 42.059 0.411 0.000 1.246 185 L HN 0.631 nan 8.230 nan 0.000 0.439 186 L N 1.439 122.740 121.223 0.130 0.000 2.079 186 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 186 L C 1.711 178.595 176.870 0.023 0.000 1.081 186 L CA 1.073 55.952 54.840 0.065 0.000 0.752 186 L CB -0.113 41.965 42.059 0.031 0.000 0.896 186 L HN 0.692 nan 8.230 nan 0.000 0.433 187 D N -0.674 119.707 120.400 -0.031 0.000 2.265 187 D HA -0.197 4.443 4.640 -0.000 0.000 0.208 187 D C 0.901 176.998 176.300 -0.338 0.000 0.977 187 D CA 1.403 55.266 54.000 -0.228 0.000 0.871 187 D CB -0.036 40.522 40.800 -0.404 0.000 0.925 187 D HN 0.413 nan 8.370 nan 0.000 0.485 188 Y N -0.357 119.958 120.300 0.025 0.000 2.708 188 Y HA 0.205 4.755 4.550 -0.000 0.000 0.287 188 Y C 0.698 176.597 175.900 -0.001 0.000 1.145 188 Y CA -0.411 57.699 58.100 0.016 0.000 1.249 188 Y CB 0.200 38.676 38.460 0.027 0.000 1.152 188 Y HN -0.202 nan 8.280 nan 0.000 0.532 189 T N -1.970 112.633 114.554 0.082 0.000 2.887 189 T HA 0.786 5.136 4.350 -0.000 0.000 0.292 189 T C -0.658 174.044 174.700 0.003 0.000 1.087 189 T CA -1.118 61.003 62.100 0.035 0.000 1.009 189 T CB 2.819 71.700 68.868 0.021 0.000 1.203 189 T HN -0.083 nan 8.240 nan 0.000 0.518 190 R N 0.768 121.260 120.500 -0.013 0.000 2.604 190 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 190 R C -3.151 173.133 176.300 -0.027 0.000 1.052 190 R CA -1.956 54.134 56.100 -0.016 0.000 0.902 190 R CB 2.100 32.396 30.300 -0.007 0.000 1.233 190 R HN 0.542 nan 8.270 nan 0.000 0.455 191 P HA 0.289 nan 4.420 nan 0.000 0.276 191 P C 0.825 178.138 177.300 0.021 0.000 1.244 191 P CA -0.459 62.636 63.100 -0.010 0.000 0.801 191 P CB 0.989 32.683 31.700 -0.009 0.000 1.006 192 I N -0.573 120.039 120.570 0.069 0.000 2.353 192 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 192 I C 1.508 177.688 176.117 0.106 0.000 1.119 192 I CA 1.319 62.680 61.300 0.102 0.000 1.417 192 I CB -0.554 37.542 38.000 0.160 0.000 1.078 192 I HN 0.350 nan 8.210 nan 0.000 0.421 193 S N 2.330 118.096 115.700 0.111 0.000 2.474 193 S HA 0.026 4.496 4.470 -0.000 0.000 0.276 193 S C 0.488 175.110 174.600 0.036 0.000 1.227 193 S CA -0.700 57.544 58.200 0.073 0.000 1.050 193 S CB 0.258 63.501 63.200 0.071 0.000 0.939 193 S HN 0.351 nan 8.310 nan 0.000 0.490 194 D N 3.152 123.568 120.400 0.027 0.000 2.519 194 D HA 0.078 4.718 4.640 -0.000 0.000 0.238 194 D C -0.195 176.110 176.300 0.008 0.000 1.192 194 D CA -0.413 53.596 54.000 0.015 0.000 0.835 194 D CB -0.236 40.572 40.800 0.015 0.000 0.975 194 D HN 0.438 nan 8.370 nan 0.000 0.490 195 D N 0.586 120.991 120.400 0.007 0.000 2.313 195 D HA 0.174 4.814 4.640 -0.000 0.000 0.239 195 D C -1.517 174.782 176.300 -0.003 0.000 1.142 195 D CA -2.314 51.687 54.000 0.002 0.000 0.847 195 D CB 1.737 42.538 40.800 0.002 0.000 1.082 195 D HN -0.177 nan 8.370 nan 0.000 0.480 196 P HA -0.228 nan 4.420 nan 0.000 0.218 196 P C 0.988 178.282 177.300 -0.009 0.000 1.154 196 P CA 1.161 64.257 63.100 -0.006 0.000 0.872 196 P CB 0.279 31.976 31.700 -0.005 0.000 0.790 197 E N -0.458 119.737 120.200 -0.009 0.000 2.209 197 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 197 E C 1.722 178.312 176.600 -0.017 0.000 0.993 197 E CA 0.841 57.234 56.400 -0.011 0.000 0.819 197 E CB -1.089 28.606 29.700 -0.009 0.000 0.745 197 E HN -0.029 nan 8.360 nan 0.000 0.477 198 V N 0.665 120.567 119.914 -0.020 0.000 2.392 198 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 198 V C 2.288 178.359 176.094 -0.038 0.000 1.059 198 V CA 1.913 64.193 62.300 -0.033 0.000 1.051 198 V CB -0.535 31.268 31.823 -0.032 0.000 0.658 198 V HN 0.320 nan 8.190 nan 0.000 0.455 199 I N 0.562 121.115 120.570 -0.028 0.000 2.315 199 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 199 I C 2.347 178.451 176.117 -0.022 0.000 1.117 199 I CA 1.317 62.602 61.300 -0.026 0.000 1.404 199 I CB -0.580 37.409 38.000 -0.018 0.000 1.071 199 I HN 0.349 nan 8.210 nan 0.000 0.419 200 N N 1.304 119.994 118.700 -0.018 0.000 2.120 200 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 200 N C 1.729 177.229 175.510 -0.016 0.000 1.024 200 N CA 1.207 54.249 53.050 -0.014 0.000 0.852 200 N CB -0.292 38.189 38.487 -0.010 0.000 1.003 200 N HN 0.416 nan 8.380 nan 0.000 0.424 201 K N 0.653 121.039 120.400 -0.024 0.000 2.026 201 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 201 K C 2.067 178.649 176.600 -0.031 0.000 1.048 201 K CA 0.899 57.170 56.287 -0.027 0.000 0.929 201 K CB -0.201 32.278 32.500 -0.036 0.000 0.713 201 K HN -0.008 nan 8.250 nan 0.000 0.439 202 V N 1.653 121.540 119.914 -0.044 0.000 2.358 202 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 202 V C 2.332 178.411 176.094 -0.025 0.000 1.047 202 V CA 1.569 63.838 62.300 -0.050 0.000 1.035 202 V CB -0.399 31.382 31.823 -0.071 0.000 0.658 202 V HN 0.310 nan 8.190 nan 0.000 0.452 203 K N -0.083 120.307 120.400 -0.017 0.000 2.074 203 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 203 K C 2.298 178.901 176.600 0.005 0.000 1.048 203 K CA 1.979 58.264 56.287 -0.004 0.000 0.926 203 K CB -0.133 32.365 32.500 -0.003 0.000 0.713 203 K HN 0.507 nan 8.250 nan 0.000 0.444 204 E N 0.306 120.508 120.200 0.003 0.000 2.112 204 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 204 E C 1.784 178.400 176.600 0.026 0.000 0.979 204 E CA 0.845 57.250 56.400 0.010 0.000 0.814 204 E CB 0.158 29.860 29.700 0.003 0.000 0.762 204 E HN 0.361 nan 8.360 nan 0.000 0.460 205 E N 0.544 120.762 120.200 0.031 0.000 2.028 205 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 205 E C 2.449 179.127 176.600 0.130 0.000 0.988 205 E CA 0.730 57.177 56.400 0.078 0.000 0.799 205 E CB -0.027 29.702 29.700 0.049 0.000 0.755 205 E HN 0.234 nan 8.360 nan 0.000 0.447 206 L N 0.796 122.054 121.223 0.059 0.000 2.021 206 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 206 L C 2.564 179.483 176.870 0.081 0.000 1.074 206 L CA 1.689 56.560 54.840 0.052 0.000 0.760 206 L CB -0.504 41.562 42.059 0.012 0.000 0.889 206 L HN 0.129 nan 8.230 nan 0.000 0.433 207 K N -0.243 120.190 120.400 0.054 0.000 2.211 207 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 207 K C 2.158 178.780 176.600 0.037 0.000 1.050 207 K CA 1.135 57.446 56.287 0.039 0.000 0.945 207 K CB -0.205 32.307 32.500 0.021 0.000 0.732 207 K HN 0.301 nan 8.250 nan 0.000 0.451 208 A N 1.346 124.192 122.820 0.043 0.000 2.019 208 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 208 A C 1.312 178.839 177.584 -0.094 0.000 1.164 208 A CA 1.128 53.148 52.037 -0.027 0.000 0.644 208 A CB -0.515 18.457 19.000 -0.048 0.000 0.805 208 A HN 0.333 nan 8.150 nan 0.000 0.449 209 H N -0.715 118.348 119.070 -0.011 0.000 2.537 209 H HA 0.086 4.642 4.556 -0.000 0.000 0.295 209 H C 0.128 175.449 175.328 -0.012 0.000 1.054 209 H CA 0.058 56.099 56.048 -0.012 0.000 1.156 209 H CB 0.058 29.812 29.762 -0.013 0.000 1.468 209 H HN 0.436 nan 8.280 nan 0.000 0.551 210 N N 0.643 119.383 118.700 0.067 0.000 2.713 210 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 210 N C -0.058 175.476 175.510 0.040 0.000 1.117 210 N CA 0.592 53.666 53.050 0.040 0.000 0.770 210 N CB -1.459 37.042 38.487 0.023 0.000 1.137 210 N HN 0.444 nan 8.380 nan 0.000 0.566 211 I N 1.506 122.109 120.570 0.055 0.000 2.588 211 I HA -0.040 4.130 4.170 -0.000 0.000 0.283 211 I C 0.820 176.946 176.117 0.014 0.000 1.119 211 I CA -0.176 61.138 61.300 0.023 0.000 1.419 211 I CB 0.405 38.415 38.000 0.016 0.000 1.394 211 I HN 0.192 nan 8.210 nan 0.000 0.562 212 N N 5.367 124.066 118.700 -0.003 0.000 2.400 212 N HA 0.517 5.257 4.740 -0.000 0.000 0.288 212 N C -1.286 174.230 175.510 0.010 0.000 1.024 212 N CA -0.820 52.233 53.050 0.006 0.000 0.894 212 N CB 1.672 40.165 38.487 0.009 0.000 1.173 212 N HN 0.207 nan 8.380 nan 0.000 0.487 213 V N 2.112 122.040 119.914 0.023 0.000 2.370 213 V HA 0.552 4.672 4.120 -0.000 0.000 0.279 213 V C 0.445 176.568 176.094 0.048 0.000 1.029 213 V CA -0.708 61.613 62.300 0.034 0.000 0.870 213 V CB 0.548 32.386 31.823 0.025 0.000 0.984 213 V HN 0.709 nan 8.190 nan 0.000 0.451 214 V N 0.844 120.802 119.914 0.073 0.000 3.141 214 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 214 V C 0.392 176.540 176.094 0.091 0.000 1.157 214 V CA -0.599 61.750 62.300 0.082 0.000 1.041 214 V CB 2.298 34.184 31.823 0.105 0.000 1.071 214 V HN 0.597 nan 8.190 nan 0.000 0.441 215 D N 0.536 120.980 120.400 0.073 0.000 2.110 215 D HA 0.059 4.699 4.640 -0.000 0.000 0.202 215 D C 0.487 176.841 176.300 0.090 0.000 0.975 215 D CA 1.696 55.728 54.000 0.054 0.000 0.839 215 D CB 0.451 41.263 40.800 0.020 0.000 0.996 215 D HN 0.589 nan 8.370 nan 0.000 0.464 216 K N 0.000 120.473 120.400 0.122 0.000 2.780 216 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 216 K CA 0.000 56.401 56.287 0.190 0.000 0.838 216 K CB 0.000 32.557 32.500 0.096 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543