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 3cow_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXA YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 I N 3.051 123.610 120.570 -0.019 0.000 2.496 3 I HA 0.284 4.444 4.170 -0.017 0.000 0.285 3 I C -1.652 174.461 176.117 -0.006 0.000 1.080 3 I CA -1.337 59.945 61.300 -0.030 0.000 1.404 3 I CB 0.750 38.727 38.000 -0.039 0.000 1.403 3 I HN 0.468 nan 8.210 nan 0.000 0.539 4 P HA 0.054 nan 4.420 nan 0.000 0.267 4 P C -0.601 176.753 177.300 0.091 0.000 1.201 4 P CA -0.362 62.774 63.100 0.060 0.000 0.775 4 P CB 0.421 32.172 31.700 0.085 0.000 0.854 5 A N 2.384 125.254 122.820 0.084 0.000 2.520 5 A HA 0.282 4.592 4.320 -0.017 0.000 0.245 5 A C -0.517 177.078 177.584 0.018 0.000 1.072 5 A CA 0.267 52.288 52.037 -0.026 0.000 0.761 5 A CB -0.874 18.053 19.000 -0.122 0.000 1.004 5 A HN 0.510 nan 8.150 nan 0.000 0.499 6 F N 4.177 123.999 119.950 -0.213 0.000 2.507 6 F HA 0.435 4.953 4.527 -0.015 0.000 0.328 6 F C -0.511 175.146 175.800 -0.238 0.000 1.136 6 F CA -0.690 57.227 58.000 -0.138 0.000 0.930 6 F CB 1.357 40.361 39.000 0.007 0.000 1.166 6 F HN 0.623 nan 8.300 nan 0.000 0.436 7 H N 6.528 125.201 119.070 -0.661 0.000 2.685 7 H HA 0.298 4.844 4.556 -0.015 0.000 0.286 7 H C -2.489 172.304 175.328 -0.892 0.000 1.102 7 H CA -2.140 53.560 56.048 -0.580 0.000 1.254 7 H CB 0.689 30.270 29.762 -0.302 0.000 1.397 7 H HN 0.363 nan 8.280 nan 0.000 0.473 8 P HA 0.009 nan 4.420 nan 0.000 0.266 8 P C 1.096 178.293 177.300 -0.172 0.000 1.195 8 P CA 0.800 63.675 63.100 -0.375 0.000 0.768 8 P CB 0.634 32.302 31.700 -0.053 0.000 0.838 9 G N 1.106 109.860 108.800 -0.077 0.000 2.155 9 G HA2 -0.239 3.711 3.960 -0.017 0.000 0.257 9 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.257 9 G C -0.095 174.777 174.900 -0.047 0.000 0.983 9 G CA -0.045 45.037 45.100 -0.030 0.000 0.676 9 G HN 0.581 nan 8.290 nan 0.000 0.528 10 E N -1.186 118.965 120.200 -0.083 0.000 2.320 10 E HA 0.610 4.950 4.350 -0.017 0.000 0.264 10 E C -0.644 175.938 176.600 -0.030 0.000 0.923 10 E CA -1.307 55.056 56.400 -0.062 0.000 0.796 10 E CB 1.930 31.581 29.700 -0.083 0.000 1.262 10 E HN 0.134 nan 8.360 nan 0.000 0.428 11 L N 2.591 123.808 121.223 -0.010 0.000 2.385 11 L HA 0.168 4.498 4.340 -0.017 0.000 0.281 11 L C -0.784 176.084 176.870 -0.004 0.000 1.106 11 L CA 0.143 54.993 54.840 0.016 0.000 0.856 11 L CB -0.168 41.898 42.059 0.011 0.000 1.186 11 L HN 0.350 nan 8.230 nan 0.000 0.453 12 N N 4.846 123.563 118.700 0.029 0.000 2.437 12 N HA 0.294 5.024 4.740 -0.017 0.000 0.259 12 N C -1.155 174.211 175.510 -0.240 0.000 0.983 12 N CA -0.443 52.552 53.050 -0.092 0.000 0.937 12 N CB 2.049 40.589 38.487 0.088 0.000 1.122 12 N HN 0.328 nan 8.380 nan 0.000 0.499 13 V N 3.616 123.313 119.914 -0.362 0.000 2.394 13 V HA 0.386 4.496 4.120 -0.017 0.000 0.282 13 V C -0.892 174.947 176.094 -0.425 0.000 1.031 13 V CA -0.511 61.642 62.300 -0.245 0.000 0.881 13 V CB 0.176 31.945 31.823 -0.090 0.000 0.982 13 V HN 0.483 nan 8.190 nan 0.000 0.451 14 Y N 1.861 122.253 120.300 0.155 0.000 2.391 14 Y HA 0.426 4.967 4.550 -0.014 0.000 0.341 14 Y C 1.033 177.084 175.900 0.252 0.000 0.965 14 Y CA -0.615 57.590 58.100 0.175 0.000 1.067 14 Y CB 2.424 40.975 38.460 0.152 0.000 1.199 14 Y HN 0.514 nan 8.280 nan 0.000 0.450 15 S N 1.010 116.897 115.700 0.312 0.000 2.497 15 S HA 0.265 4.725 4.470 -0.017 0.000 0.221 15 S C 0.704 175.471 174.600 0.278 0.000 1.037 15 S CA 0.082 58.408 58.200 0.211 0.000 0.920 15 S CB 0.320 63.578 63.200 0.098 0.000 0.800 15 S HN 0.670 nan 8.310 nan 0.000 0.505 16 A N 2.625 125.609 122.820 0.273 0.000 2.320 16 A HA 0.523 4.833 4.320 -0.017 0.000 0.287 16 A C -1.697 176.008 177.584 0.203 0.000 1.181 16 A CA -1.450 50.705 52.037 0.196 0.000 0.831 16 A CB 0.261 19.327 19.000 0.110 0.000 1.102 16 A HN 0.057 nan 8.150 nan 0.000 0.513 17 P HA -0.179 nan 4.420 nan 0.000 0.216 17 P C 1.760 178.949 177.300 -0.185 0.000 1.153 17 P CA 2.073 65.145 63.100 -0.046 0.000 0.858 17 P CB 0.206 31.918 31.700 0.021 0.000 0.789 18 G N -0.462 108.279 108.800 -0.097 0.000 2.422 18 G HA2 -0.254 3.696 3.960 -0.017 0.000 0.218 18 G HA3 -0.254 3.696 3.960 -0.017 0.000 0.218 18 G C 1.245 176.052 174.900 -0.154 0.000 1.146 18 G CA 0.964 45.995 45.100 -0.115 0.000 0.769 18 G HN 0.185 nan 8.290 nan 0.000 0.547 19 D N -0.107 120.217 120.400 -0.127 0.000 2.084 19 D HA -0.095 4.535 4.640 -0.017 0.000 0.194 19 D C 2.606 178.643 176.300 -0.438 0.000 0.990 19 D CA 0.883 54.774 54.000 -0.183 0.000 0.826 19 D CB -0.721 40.078 40.800 -0.002 0.000 0.971 19 D HN 0.118 nan 8.370 nan 0.000 0.453 20 V N 0.781 120.407 119.914 -0.481 0.000 2.407 20 V HA -0.209 3.901 4.120 -0.017 0.000 0.248 20 V C 2.161 177.946 176.094 -0.514 0.000 1.055 20 V CA 2.063 63.973 62.300 -0.650 0.000 1.049 20 V CB -0.490 30.893 31.823 -0.732 0.000 0.662 20 V HN 0.187 nan 8.190 nan 0.000 0.455 21 A N -0.262 122.306 122.820 -0.421 0.000 1.858 21 A HA -0.246 4.064 4.320 -0.017 0.000 0.216 21 A C 1.975 179.404 177.584 -0.259 0.000 1.190 21 A CA 2.097 53.950 52.037 -0.307 0.000 0.617 21 A CB -0.803 18.053 19.000 -0.241 0.000 0.827 21 A HN 0.611 nan 8.150 nan 0.000 0.443 22 D N -0.312 119.940 120.400 -0.247 0.000 2.117 22 D HA -0.099 4.531 4.640 -0.017 0.000 0.197 22 D C 2.091 178.251 176.300 -0.234 0.000 0.987 22 D CA 1.474 55.353 54.000 -0.202 0.000 0.829 22 D CB -0.526 40.178 40.800 -0.160 0.000 0.961 22 D HN 0.220 nan 8.370 nan 0.000 0.460 23 V N 0.658 120.372 119.914 -0.333 0.000 2.358 23 V HA -0.207 3.903 4.120 -0.017 0.000 0.246 23 V C 2.611 178.492 176.094 -0.355 0.000 1.047 23 V CA 1.777 63.855 62.300 -0.369 0.000 1.035 23 V CB -0.548 30.943 31.823 -0.553 0.000 0.658 23 V HN 0.191 nan 8.190 nan 0.000 0.452 24 S N -0.367 115.130 115.700 -0.339 0.000 2.359 24 S HA -0.277 4.183 4.470 -0.017 0.000 0.224 24 S C 2.228 176.703 174.600 -0.209 0.000 1.035 24 S CA 2.143 60.180 58.200 -0.270 0.000 1.018 24 S CB -0.298 62.758 63.200 -0.241 0.000 0.876 24 S HN 0.553 nan 8.310 nan 0.000 0.448 25 R N 0.498 120.887 120.500 -0.186 0.000 2.070 25 R HA -0.046 4.284 4.340 -0.017 0.000 0.233 25 R C 2.464 178.687 176.300 -0.129 0.000 1.137 25 R CA 1.476 57.492 56.100 -0.139 0.000 0.945 25 R CB -0.817 29.409 30.300 -0.124 0.000 0.845 25 R HN 0.446 nan 8.270 nan 0.000 0.430 26 A N 1.206 123.941 122.820 -0.142 0.000 1.873 26 A HA -0.207 4.103 4.320 -0.017 0.000 0.218 26 A C 2.247 179.752 177.584 -0.131 0.000 1.193 26 A CA 1.707 53.671 52.037 -0.122 0.000 0.629 26 A CB -0.810 18.117 19.000 -0.122 0.000 0.826 26 A HN 0.392 nan 8.150 nan 0.000 0.447 27 L N -1.493 119.612 121.223 -0.197 0.000 2.046 27 L HA -0.182 4.148 4.340 -0.017 0.000 0.208 27 L C 2.869 179.661 176.870 -0.130 0.000 1.077 27 L CA 1.694 56.410 54.840 -0.207 0.000 0.747 27 L CB -0.444 41.405 42.059 -0.351 0.000 0.896 27 L HN 0.430 nan 8.230 nan 0.000 0.432 28 R N 0.304 120.733 120.500 -0.119 0.000 2.115 28 R HA -0.127 4.203 4.340 -0.017 0.000 0.230 28 R C 2.253 178.518 176.300 -0.059 0.000 1.111 28 R CA 1.057 57.109 56.100 -0.080 0.000 0.976 28 R CB -0.122 30.133 30.300 -0.075 0.000 0.870 28 R HN 0.358 nan 8.270 nan 0.000 0.445 29 L N 0.183 121.369 121.223 -0.063 0.000 2.275 29 L HA -0.102 4.228 4.340 -0.017 0.000 0.215 29 L C 2.120 178.969 176.870 -0.035 0.000 1.119 29 L CA 1.537 56.350 54.840 -0.046 0.000 0.790 29 L CB -0.397 41.633 42.059 -0.047 0.000 0.919 29 L HN 0.346 nan 8.230 nan 0.000 0.443 30 T N -3.629 110.902 114.554 -0.039 0.000 3.129 30 T HA 0.212 4.552 4.350 -0.017 0.000 0.251 30 T C 1.253 175.945 174.700 -0.013 0.000 1.117 30 T CA 0.394 62.482 62.100 -0.021 0.000 1.034 30 T CB 0.318 69.177 68.868 -0.015 0.000 0.968 30 T HN 0.444 nan 8.240 nan 0.000 0.526 31 G N 1.748 110.537 108.800 -0.020 0.000 2.203 31 G HA2 -0.169 3.781 3.960 -0.017 0.000 0.231 31 G HA3 -0.169 3.781 3.960 -0.017 0.000 0.231 31 G C -0.156 174.739 174.900 -0.009 0.000 1.058 31 G CA -0.640 44.454 45.100 -0.011 0.000 0.781 31 G HN 0.580 nan 8.290 nan 0.000 0.496 32 R N -0.488 119.999 120.500 -0.023 0.000 2.668 32 R HA 0.649 4.979 4.340 -0.017 0.000 0.279 32 R C 0.045 176.333 176.300 -0.021 0.000 0.976 32 R CA -0.894 55.193 56.100 -0.021 0.000 0.978 32 R CB 0.910 31.183 30.300 -0.045 0.000 1.133 32 R HN 0.159 nan 8.270 nan 0.000 0.484 33 R N 1.126 121.624 120.500 -0.005 0.000 2.295 33 R HA 0.341 4.671 4.340 -0.017 0.000 0.324 33 R C -0.567 175.738 176.300 0.008 0.000 0.968 33 R CA -0.873 55.230 56.100 0.005 0.000 0.837 33 R CB 1.424 31.740 30.300 0.026 0.000 1.133 33 R HN 0.267 nan 8.270 nan 0.000 0.450 34 V N 5.334 125.246 119.914 -0.003 0.000 2.461 34 V HA 0.292 4.402 4.120 -0.017 0.000 0.275 34 V C 0.442 176.564 176.094 0.046 0.000 1.047 34 V CA -0.188 62.107 62.300 -0.009 0.000 0.955 34 V CB 1.188 32.982 31.823 -0.049 0.000 0.988 34 V HN 0.517 nan 8.190 nan 0.000 0.471 35 M N 6.132 125.774 119.600 0.069 0.000 2.227 35 M HA 0.502 4.972 4.480 -0.017 0.000 0.335 35 M C -0.889 175.486 176.300 0.124 0.000 1.053 35 M CA -0.765 54.636 55.300 0.168 0.000 0.973 35 M CB 1.459 34.132 32.600 0.122 0.000 1.623 35 M HN 0.480 nan 8.290 nan 0.000 0.434 36 L N 4.333 125.667 121.223 0.184 0.000 2.322 36 L HA 0.679 5.009 4.340 -0.017 0.000 0.281 36 L C -1.114 175.829 176.870 0.121 0.000 1.014 36 L CA -0.406 54.499 54.840 0.109 0.000 0.815 36 L CB 1.649 43.749 42.059 0.068 0.000 1.247 36 L HN 0.474 nan 8.230 nan 0.000 0.421 37 V N 6.736 126.671 119.914 0.036 0.000 2.340 37 V HA 0.406 4.516 4.120 -0.017 0.000 0.277 37 V C -2.294 173.777 176.094 -0.038 0.000 1.017 37 V CA -1.311 60.977 62.300 -0.020 0.000 0.820 37 V CB 1.248 33.047 31.823 -0.040 0.000 1.028 37 V HN 0.707 nan 8.190 nan 0.000 0.436 38 P HA 0.367 nan 4.420 nan 0.000 0.276 38 P C -0.091 177.215 177.300 0.010 0.000 1.243 38 P CA 0.308 63.395 63.100 -0.021 0.000 0.768 38 P CB 0.913 32.604 31.700 -0.014 0.000 0.856 39 T N -0.334 114.238 114.554 0.029 0.000 2.812 39 T HA 0.542 4.882 4.350 -0.017 0.000 0.294 39 T C 0.249 174.936 174.700 -0.021 0.000 1.159 39 T CA -0.821 61.275 62.100 -0.007 0.000 1.008 39 T CB 1.090 69.884 68.868 -0.123 0.000 1.289 39 T HN 0.145 nan 8.240 nan 0.000 0.514 40 M N 1.374 120.931 119.600 -0.071 0.000 2.576 40 M HA 0.382 4.852 4.480 -0.017 0.000 0.322 40 M C 1.192 177.470 176.300 -0.037 0.000 1.184 40 M CA 0.031 55.258 55.300 -0.122 0.000 0.967 40 M CB -0.102 32.300 32.600 -0.331 0.000 1.372 40 M HN 1.236 nan 8.290 nan 0.000 0.509 41 G N 1.487 110.233 108.800 -0.089 0.000 2.598 41 G HA2 -0.124 3.826 3.960 -0.017 0.000 0.244 41 G HA3 -0.124 3.826 3.960 -0.017 0.000 0.244 41 G C 0.244 175.107 174.900 -0.062 0.000 1.302 41 G CA -0.062 44.994 45.100 -0.073 0.000 0.903 41 G HN 1.143 nan 8.290 nan 0.000 0.575 42 A N -2.044 120.774 122.820 -0.003 0.000 2.610 42 A HA -0.032 4.278 4.320 -0.017 0.000 0.299 42 A C 0.721 178.289 177.584 -0.027 0.000 1.487 42 A CA 1.803 53.847 52.037 0.012 0.000 0.743 42 A CB -2.009 17.009 19.000 0.030 0.000 1.070 42 A HN 1.834 nan 8.150 nan 0.000 0.439 43 L N 0.987 122.162 121.223 -0.082 0.000 2.416 43 L HA 0.590 4.920 4.340 -0.017 0.000 0.272 43 L C 0.882 177.846 176.870 0.157 0.000 1.161 43 L CA -0.045 54.742 54.840 -0.088 0.000 0.845 43 L CB 0.419 42.427 42.059 -0.085 0.000 1.119 43 L HN 0.822 nan 8.230 nan 0.000 0.464 44 H N -0.769 118.588 119.070 0.479 0.000 2.949 44 H HA 0.369 4.915 4.556 -0.016 0.000 0.310 44 H C 0.218 175.626 175.328 0.134 0.000 1.405 44 H CA -0.971 55.200 56.048 0.206 0.000 1.253 44 H CB 0.464 30.298 29.762 0.120 0.000 1.932 44 H HN 0.321 nan 8.280 nan 0.000 0.602 45 E N 0.313 120.711 120.200 0.330 0.000 2.209 45 E HA -0.125 4.215 4.350 -0.017 0.000 0.196 45 E C 2.043 178.754 176.600 0.186 0.000 0.993 45 E CA 1.375 57.889 56.400 0.190 0.000 0.819 45 E CB -0.673 29.090 29.700 0.106 0.000 0.745 45 E HN 0.854 nan 8.360 nan 0.000 0.477 46 G N 0.488 109.483 108.800 0.326 0.000 2.433 46 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.216 46 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.216 46 G C 1.224 176.118 174.900 -0.010 0.000 1.186 46 G CA 1.143 46.322 45.100 0.132 0.000 0.779 46 G HN 0.385 nan 8.290 nan 0.000 0.543 47 H N 0.313 119.392 119.070 0.015 0.000 2.387 47 H HA 0.059 4.605 4.556 -0.017 0.000 0.299 47 H C 2.551 177.873 175.328 -0.009 0.000 1.090 47 H CA 1.089 57.111 56.048 -0.044 0.000 1.332 47 H CB -0.178 29.496 29.762 -0.147 0.000 1.386 47 H HN 0.240 nan 8.280 nan 0.000 0.516 48 L N 0.180 121.479 121.223 0.127 0.000 2.201 48 L HA -0.110 4.220 4.340 -0.017 0.000 0.212 48 L C 2.715 179.610 176.870 0.041 0.000 1.105 48 L CA 0.569 55.452 54.840 0.070 0.000 0.775 48 L CB -0.494 41.606 42.059 0.069 0.000 0.913 48 L HN 0.377 nan 8.230 nan 0.000 0.440 49 A N 0.263 123.116 122.820 0.055 0.000 1.933 49 A HA -0.171 4.139 4.320 -0.017 0.000 0.218 49 A C 2.144 179.744 177.584 0.026 0.000 1.175 49 A CA 1.434 53.498 52.037 0.044 0.000 0.628 49 A CB -0.444 18.594 19.000 0.064 0.000 0.814 49 A HN 0.266 nan 8.150 nan 0.000 0.444 50 L N -0.637 120.607 121.223 0.036 0.000 2.056 50 L HA -0.122 4.208 4.340 -0.017 0.000 0.207 50 L C 2.574 179.338 176.870 -0.177 0.000 1.078 50 L CA 1.325 56.164 54.840 -0.001 0.000 0.749 50 L CB -0.821 41.275 42.059 0.061 0.000 0.901 50 L HN 0.195 nan 8.230 nan 0.000 0.433 51 V N -0.417 119.431 119.914 -0.110 0.000 2.287 51 V HA -0.332 3.778 4.120 -0.017 0.000 0.248 51 V C 2.665 178.655 176.094 -0.173 0.000 1.053 51 V CA 1.873 64.085 62.300 -0.146 0.000 1.027 51 V CB -0.575 31.213 31.823 -0.058 0.000 0.646 51 V HN 0.411 nan 8.190 nan 0.000 0.447 52 R N -0.087 120.353 120.500 -0.100 0.000 2.115 52 R HA -0.071 4.259 4.340 -0.017 0.000 0.230 52 R C 2.401 178.637 176.300 -0.106 0.000 1.111 52 R CA 1.307 57.361 56.100 -0.076 0.000 0.976 52 R CB -0.557 29.728 30.300 -0.025 0.000 0.870 52 R HN 0.551 nan 8.270 nan 0.000 0.445 53 A N 1.235 123.971 122.820 -0.139 0.000 1.902 53 A HA -0.107 4.203 4.320 -0.017 0.000 0.217 53 A C 2.354 179.742 177.584 -0.328 0.000 1.181 53 A CA 1.667 53.633 52.037 -0.118 0.000 0.623 53 A CB -0.608 18.416 19.000 0.042 0.000 0.818 53 A HN 0.386 nan 8.150 nan 0.000 0.443 54 A N -0.339 122.004 122.820 -0.796 0.000 1.898 54 A HA -0.140 4.170 4.320 -0.017 0.000 0.216 54 A C 2.127 179.536 177.584 -0.291 0.000 1.181 54 A CA 1.927 53.421 52.037 -0.904 0.000 0.620 54 A CB -0.438 17.991 19.000 -0.951 0.000 0.819 54 A HN 0.532 nan 8.150 nan 0.000 0.442 55 K N 0.236 120.512 120.400 -0.208 0.000 2.097 55 K HA -0.177 4.133 4.320 -0.017 0.000 0.206 55 K C 2.152 178.728 176.600 -0.041 0.000 1.049 55 K CA 1.503 57.736 56.287 -0.089 0.000 0.933 55 K CB -0.160 32.300 32.500 -0.065 0.000 0.717 55 K HN 0.629 nan 8.250 nan 0.000 0.442 56 R N 0.202 120.682 120.500 -0.034 0.000 2.276 56 R HA 0.046 4.376 4.340 -0.017 0.000 0.203 56 R C 0.039 176.355 176.300 0.027 0.000 1.017 56 R CA 0.149 56.251 56.100 0.004 0.000 1.010 56 R CB -0.304 30.003 30.300 0.013 0.000 0.900 56 R HN -0.110 nan 8.270 nan 0.000 0.469 57 V N 4.211 124.148 119.914 0.039 0.000 2.493 57 V HA 0.085 4.195 4.120 -0.017 0.000 0.292 57 V C -1.977 174.143 176.094 0.043 0.000 1.016 57 V CA -1.278 61.060 62.300 0.064 0.000 1.097 57 V CB 0.708 32.595 31.823 0.106 0.000 0.947 57 V HN 0.185 nan 8.190 nan 0.000 0.479 58 P HA 0.221 nan 4.420 nan 0.000 0.264 58 P C 0.936 178.254 177.300 0.030 0.000 1.193 58 P CA 1.218 64.337 63.100 0.031 0.000 0.763 58 P CB 0.610 32.327 31.700 0.028 0.000 0.810 59 G N 1.903 110.719 108.800 0.027 0.000 2.179 59 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.260 59 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.260 59 G C 0.334 175.249 174.900 0.025 0.000 0.977 59 G CA 0.234 45.349 45.100 0.025 0.000 0.641 59 G HN 0.793 nan 8.290 nan 0.000 0.533 60 S N -0.923 114.794 115.700 0.028 0.000 2.560 60 S HA 0.536 4.996 4.470 -0.017 0.000 0.284 60 S C 0.253 174.868 174.600 0.024 0.000 1.327 60 S CA 0.120 58.335 58.200 0.025 0.000 1.055 60 S CB 2.363 65.573 63.200 0.017 0.000 0.868 60 S HN 1.675 nan 8.310 nan 0.000 0.506 61 V N 3.798 123.720 119.914 0.013 0.000 2.487 61 V HA 0.576 4.686 4.120 -0.017 0.000 0.298 61 V C -0.727 175.374 176.094 0.011 0.000 1.028 61 V CA -0.758 61.554 62.300 0.020 0.000 0.860 61 V CB 1.723 33.529 31.823 -0.027 0.000 0.991 61 V HN 0.900 nan 8.190 nan 0.000 0.427 62 V N 7.360 127.289 119.914 0.026 0.000 2.383 62 V HA 0.430 4.540 4.120 -0.017 0.000 0.275 62 V C -0.057 176.059 176.094 0.037 0.000 1.036 62 V CA -0.440 61.862 62.300 0.005 0.000 0.889 62 V CB 1.562 33.366 31.823 -0.031 0.000 0.985 62 V HN 0.666 nan 8.190 nan 0.000 0.459 63 V N 6.128 126.061 119.914 0.032 0.000 2.347 63 V HA 0.373 4.483 4.120 -0.017 0.000 0.280 63 V C -0.055 176.080 176.094 0.068 0.000 1.021 63 V CA -0.508 61.831 62.300 0.064 0.000 0.847 63 V CB 1.675 33.522 31.823 0.040 0.000 0.990 63 V HN 0.612 nan 8.190 nan 0.000 0.444 64 V N 4.934 124.901 119.914 0.087 0.000 2.347 64 V HA 0.418 4.528 4.120 -0.017 0.000 0.280 64 V C 0.456 176.621 176.094 0.119 0.000 1.021 64 V CA -0.383 61.959 62.300 0.071 0.000 0.847 64 V CB 1.843 33.688 31.823 0.036 0.000 0.990 64 V HN 0.987 nan 8.190 nan 0.000 0.444 65 S N 5.939 121.714 115.700 0.125 0.000 2.554 65 S HA 0.771 5.231 4.470 -0.017 0.000 0.278 65 S C -0.609 174.024 174.600 0.055 0.000 1.242 65 S CA -0.619 57.664 58.200 0.139 0.000 1.051 65 S CB 1.217 64.546 63.200 0.214 0.000 0.986 65 S HN 0.512 nan 8.310 nan 0.000 0.502 66 I N 3.121 123.699 120.570 0.013 0.000 2.439 66 I HA 0.537 4.697 4.170 -0.017 0.000 0.283 66 I C -1.324 174.832 176.117 0.065 0.000 1.023 66 I CA -0.450 60.858 61.300 0.012 0.000 1.100 66 I CB 1.293 39.290 38.000 -0.006 0.000 1.238 66 I HN 0.721 nan 8.210 nan 0.000 0.445 67 F N 6.832 126.711 119.950 -0.117 0.000 2.670 67 F HA 0.421 4.940 4.527 -0.013 0.000 0.332 67 F C -1.466 174.276 175.800 -0.096 0.000 1.179 67 F CA -0.672 57.257 58.000 -0.119 0.000 1.076 67 F CB 1.283 40.197 39.000 -0.144 0.000 1.322 67 F HN -0.000 nan 8.300 nan 0.000 0.515 68 V N 5.251 124.711 119.914 -0.757 0.000 2.368 68 V HA 0.204 4.314 4.120 -0.017 0.000 0.266 68 V C -0.057 175.376 176.094 -1.100 0.000 1.045 68 V CA -0.534 61.322 62.300 -0.740 0.000 0.899 68 V CB 0.845 32.383 31.823 -0.474 0.000 1.006 68 V HN 0.672 nan 8.190 nan 0.000 0.470 69 N N 8.168 126.428 118.700 -0.733 0.000 2.401 69 N HA 0.274 5.004 4.740 -0.017 0.000 0.255 69 N C -0.915 174.437 175.510 -0.264 0.000 1.110 69 N CA -1.728 51.060 53.050 -0.437 0.000 0.949 69 N CB 1.429 39.906 38.487 -0.016 0.000 1.110 69 N HN 0.296 nan 8.380 nan 0.000 0.490 70 P HA -0.171 nan 4.420 nan 0.000 0.218 70 P C 1.421 178.636 177.300 -0.141 0.000 1.149 70 P CA 0.962 63.959 63.100 -0.171 0.000 0.817 70 P CB 0.216 31.826 31.700 -0.151 0.000 0.785 71 M N -0.266 119.240 119.600 -0.156 0.000 2.213 71 M HA -0.122 4.348 4.480 -0.017 0.000 0.263 71 M C 1.453 177.714 176.300 -0.065 0.000 1.062 71 M CA 1.387 56.611 55.300 -0.125 0.000 1.105 71 M CB -0.161 32.358 32.600 -0.136 0.000 1.385 71 M HN 0.012 nan 8.290 nan 0.000 0.417 82 Y N 3.911 124.201 120.300 -0.017 0.000 2.712 82 Y HA 0.336 4.877 4.550 -0.016 0.000 0.333 82 Y C -1.515 174.396 175.900 0.019 0.000 1.225 82 Y CA -0.267 57.832 58.100 -0.003 0.000 1.499 82 Y CB 0.523 38.970 38.460 -0.023 0.000 1.288 82 Y HN 0.568 nan 8.280 nan 0.000 0.575 83 P HA 0.042 nan 4.420 nan 0.000 0.262 83 P C -1.325 175.989 177.300 0.022 0.000 1.182 83 P CA 0.437 63.453 63.100 -0.139 0.000 0.761 83 P CB 0.430 32.000 31.700 -0.218 0.000 0.795 84 R N 1.509 122.034 120.500 0.042 0.000 2.468 84 R HA 0.409 4.739 4.340 -0.017 0.000 0.302 84 R C -0.412 175.908 176.300 0.032 0.000 1.041 84 R CA -0.395 55.742 56.100 0.061 0.000 0.899 84 R CB 1.301 31.638 30.300 0.062 0.000 1.167 84 R HN 0.433 nan 8.270 nan 0.000 0.483 85 T N -0.624 113.947 114.554 0.028 0.000 3.317 85 T HA 0.234 4.574 4.350 -0.017 0.000 0.361 85 T C -2.013 172.695 174.700 0.014 0.000 1.499 85 T CA -1.618 60.492 62.100 0.017 0.000 1.529 85 T CB 1.186 70.061 68.868 0.012 0.000 0.997 85 T HN 0.195 nan 8.240 nan 0.000 0.624 86 P HA -0.027 nan 4.420 nan 0.000 0.215 86 P C 0.973 178.277 177.300 0.007 0.000 1.157 86 P CA 1.001 64.107 63.100 0.011 0.000 0.859 86 P CB 0.301 32.009 31.700 0.012 0.000 0.786 87 D N 0.074 120.478 120.400 0.006 0.000 2.104 87 D HA -0.196 4.434 4.640 -0.017 0.000 0.194 87 D C 1.789 178.092 176.300 0.004 0.000 0.994 87 D CA 1.495 55.497 54.000 0.003 0.000 0.830 87 D CB -1.008 39.793 40.800 0.003 0.000 0.959 87 D HN 0.184 nan 8.370 nan 0.000 0.452 88 D N 0.383 120.786 120.400 0.006 0.000 2.117 88 D HA -0.145 4.485 4.640 -0.017 0.000 0.197 88 D C 1.383 177.688 176.300 0.008 0.000 0.987 88 D CA 1.130 55.134 54.000 0.007 0.000 0.829 88 D CB -0.017 40.789 40.800 0.010 0.000 0.961 88 D HN -0.037 nan 8.370 nan 0.000 0.460 89 D N -0.156 120.247 120.400 0.005 0.000 2.092 89 D HA -0.134 4.496 4.640 -0.017 0.000 0.193 89 D C 2.322 178.623 176.300 0.001 0.000 0.994 89 D CA 0.685 54.684 54.000 -0.002 0.000 0.828 89 D CB -0.434 40.359 40.800 -0.010 0.000 0.963 89 D HN 0.305 nan 8.370 nan 0.000 0.450 90 L N 0.661 121.886 121.223 0.003 0.000 2.042 90 L HA -0.189 4.141 4.340 -0.017 0.000 0.210 90 L C 2.559 179.432 176.870 0.005 0.000 1.076 90 L CA 1.203 56.046 54.840 0.005 0.000 0.749 90 L CB -0.539 41.521 42.059 0.002 0.000 0.893 90 L HN -0.014 nan 8.230 nan 0.000 0.432 91 A N -0.438 122.385 122.820 0.004 0.000 1.908 91 A HA -0.260 4.050 4.320 -0.017 0.000 0.218 91 A C 2.245 179.833 177.584 0.008 0.000 1.181 91 A CA 1.652 53.691 52.037 0.004 0.000 0.627 91 A CB -0.487 18.515 19.000 0.003 0.000 0.818 91 A HN 0.483 nan 8.150 nan 0.000 0.445 92 Q N -0.532 119.275 119.800 0.011 0.000 2.084 92 Q HA -0.120 4.210 4.340 -0.017 0.000 0.202 92 Q C 2.117 178.126 176.000 0.014 0.000 0.978 92 Q CA 1.499 57.312 55.803 0.016 0.000 0.844 92 Q CB -0.338 28.414 28.738 0.022 0.000 0.898 92 Q HN 0.715 nan 8.270 nan 0.000 0.426 93 L N -0.171 121.059 121.223 0.012 0.000 2.046 93 L HA -0.185 4.145 4.340 -0.017 0.000 0.208 93 L C 2.569 179.447 176.870 0.014 0.000 1.077 93 L CA 1.064 55.912 54.840 0.014 0.000 0.747 93 L CB -0.388 41.681 42.059 0.018 0.000 0.896 93 L HN 0.132 nan 8.230 nan 0.000 0.432 94 R N 0.293 120.799 120.500 0.011 0.000 2.091 94 R HA -0.183 4.147 4.340 -0.017 0.000 0.238 94 R C 2.338 178.642 176.300 0.006 0.000 1.136 94 R CA 1.649 57.752 56.100 0.006 0.000 0.959 94 R CB -0.351 29.949 30.300 -0.000 0.000 0.856 94 R HN 0.379 nan 8.270 nan 0.000 0.437 95 A N 0.305 123.129 122.820 0.007 0.000 2.015 95 A HA -0.090 4.220 4.320 -0.017 0.000 0.219 95 A C 1.534 179.123 177.584 0.008 0.000 1.163 95 A CA 1.211 53.252 52.037 0.007 0.000 0.646 95 A CB -0.169 18.837 19.000 0.009 0.000 0.806 95 A HN 0.249 nan 8.150 nan 0.000 0.448 96 E N -1.011 119.194 120.200 0.009 0.000 2.481 96 E HA 0.128 4.468 4.350 -0.017 0.000 0.195 96 E C 1.226 177.830 176.600 0.006 0.000 1.047 96 E CA 0.650 57.054 56.400 0.007 0.000 0.867 96 E CB -0.274 29.429 29.700 0.005 0.000 0.858 96 E HN 0.771 nan 8.360 nan 0.000 0.513 97 G N 1.229 110.035 108.800 0.010 0.000 2.147 97 G HA2 -0.281 3.670 3.960 -0.017 0.000 0.244 97 G HA3 -0.281 3.670 3.960 -0.017 0.000 0.244 97 G C 0.402 175.318 174.900 0.027 0.000 1.005 97 G CA 0.382 45.491 45.100 0.016 0.000 0.713 97 G HN 0.181 nan 8.290 nan 0.000 0.515 98 V N 0.096 120.027 119.914 0.028 0.000 2.637 98 V HA 0.239 4.349 4.120 -0.017 0.000 0.296 98 V C 1.383 177.525 176.094 0.078 0.000 1.046 98 V CA 0.894 63.220 62.300 0.044 0.000 1.066 98 V CB 1.453 33.296 31.823 0.034 0.000 0.968 98 V HN 0.517 nan 8.190 nan 0.000 0.483 99 E N 3.716 123.995 120.200 0.130 0.000 2.415 99 E HA 0.306 4.646 4.350 -0.017 0.000 0.197 99 E C -0.220 176.559 176.600 0.298 0.000 1.007 99 E CA 0.333 56.864 56.400 0.217 0.000 0.890 99 E CB 0.578 30.489 29.700 0.352 0.000 0.891 99 E HN 0.595 nan 8.360 nan 0.000 0.496 100 I N 0.901 121.612 120.570 0.236 0.000 2.478 100 I HA 0.389 4.549 4.170 -0.017 0.000 0.287 100 I C -1.002 175.237 176.117 0.204 0.000 1.042 100 I CA -0.878 60.587 61.300 0.276 0.000 1.067 100 I CB 2.039 40.200 38.000 0.268 0.000 1.233 100 I HN -0.136 nan 8.210 nan 0.000 0.431 101 A N 6.099 129.042 122.820 0.204 0.000 2.318 101 A HA 0.727 5.037 4.320 -0.017 0.000 0.324 101 A C -1.296 176.466 177.584 0.296 0.000 1.170 101 A CA -0.343 51.803 52.037 0.182 0.000 0.810 101 A CB 0.935 19.994 19.000 0.098 0.000 1.198 101 A HN 0.538 nan 8.150 nan 0.000 0.484 102 F N 3.570 123.581 119.950 0.102 0.000 2.375 102 F HA 0.558 5.076 4.527 -0.016 0.000 0.361 102 F C 0.383 176.229 175.800 0.076 0.000 1.117 102 F CA -0.778 57.284 58.000 0.103 0.000 1.037 102 F CB 1.736 40.773 39.000 0.062 0.000 1.192 102 F HN 0.445 nan 8.300 nan 0.000 0.452 103 T N 5.321 119.759 114.554 -0.193 0.000 3.466 103 T HA 0.441 4.781 4.350 -0.017 0.000 0.297 103 T C -2.960 171.578 174.700 -0.270 0.000 1.640 103 T CA -1.709 60.265 62.100 -0.211 0.000 1.631 103 T CB 0.329 69.176 68.868 -0.036 0.000 0.928 103 T HN 0.361 nan 8.240 nan 0.000 0.688 104 P HA 0.291 nan 4.420 nan 0.000 0.276 104 P C 0.409 177.644 177.300 -0.107 0.000 1.244 104 P CA -0.098 62.762 63.100 -0.400 0.000 0.801 104 P CB 0.987 32.236 31.700 -0.751 0.000 1.006 105 T N -2.473 112.070 114.554 -0.019 0.000 2.874 105 T HA 0.154 4.494 4.350 -0.017 0.000 0.281 105 T C 1.384 176.206 174.700 0.203 0.000 0.994 105 T CA -0.150 62.018 62.100 0.113 0.000 1.015 105 T CB -0.376 68.541 68.868 0.081 0.000 1.028 105 T HN 0.306 nan 8.240 nan 0.000 0.523 106 T N 1.538 116.317 114.554 0.375 0.000 2.720 106 T HA -0.100 4.240 4.350 -0.017 0.000 0.268 106 T C 2.359 177.235 174.700 0.293 0.000 1.037 106 T CA 1.623 64.007 62.100 0.473 0.000 1.144 106 T CB -0.872 68.188 68.868 0.321 0.000 0.864 106 T HN 0.824 nan 8.240 nan 0.000 0.444 107 A N 1.145 124.069 122.820 0.174 0.000 1.972 107 A HA 0.216 4.526 4.320 -0.017 0.000 0.219 107 A C 2.584 180.212 177.584 0.073 0.000 1.169 107 A CA 1.692 53.802 52.037 0.123 0.000 0.635 107 A CB -0.882 18.169 19.000 0.085 0.000 0.810 107 A HN 0.517 nan 8.150 nan 0.000 0.446 108 A N -1.161 121.678 122.820 0.032 0.000 1.929 108 A HA 0.007 4.317 4.320 -0.017 0.000 0.216 108 A C 2.120 179.643 177.584 -0.101 0.000 1.176 108 A CA 1.637 53.663 52.037 -0.018 0.000 0.628 108 A CB -0.356 18.634 19.000 -0.016 0.000 0.816 108 A HN 0.408 nan 8.150 nan 0.000 0.444 109 M N -1.875 117.606 119.600 -0.198 0.000 2.288 109 M HA 0.062 4.532 4.480 -0.017 0.000 0.266 109 M C -0.035 175.922 176.300 -0.572 0.000 1.072 109 M CA 1.129 56.145 55.300 -0.473 0.000 1.132 109 M CB -0.723 31.378 32.600 -0.833 0.000 1.386 109 M HN 0.458 nan 8.290 nan 0.000 0.432 110 Y N 0.116 120.421 120.300 0.009 0.000 2.553 110 Y HA 0.274 4.815 4.550 -0.015 0.000 0.369 110 Y C -1.498 174.418 175.900 0.027 0.000 0.964 110 Y CA -1.994 56.126 58.100 0.034 0.000 1.156 110 Y CB -0.199 38.303 38.460 0.070 0.000 1.218 110 Y HN 0.132 nan 8.280 nan 0.000 0.630 111 P HA -0.100 nan 4.420 nan 0.000 0.226 111 P C 0.182 177.524 177.300 0.070 0.000 1.153 111 P CA 1.435 64.574 63.100 0.065 0.000 0.777 111 P CB 0.583 32.297 31.700 0.025 0.000 0.794 112 D N -0.541 119.909 120.400 0.084 0.000 2.501 112 D HA 0.243 4.873 4.640 -0.017 0.000 0.226 112 D C 1.254 177.609 176.300 0.092 0.000 1.198 112 D CA 0.323 54.365 54.000 0.071 0.000 0.830 112 D CB 0.812 41.643 40.800 0.052 0.000 1.014 112 D HN 0.098 nan 8.370 nan 0.000 0.496 113 G N 1.347 110.224 108.800 0.129 0.000 2.645 113 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.246 113 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.246 113 G C -0.299 174.684 174.900 0.138 0.000 1.322 113 G CA -0.706 44.460 45.100 0.111 0.000 0.898 113 G HN 0.272 nan 8.290 nan 0.000 0.573 114 L N 1.239 122.488 121.223 0.044 0.000 2.278 114 L HA 0.565 4.895 4.340 -0.017 0.000 0.287 114 L C 1.349 178.255 176.870 0.059 0.000 1.072 114 L CA -0.075 54.791 54.840 0.044 0.000 0.819 114 L CB 1.268 43.299 42.059 -0.046 0.000 1.176 114 L HN 0.822 nan 8.230 nan 0.000 0.435 115 R N 1.230 121.783 120.500 0.087 0.000 2.834 115 R HA 0.265 4.595 4.340 -0.017 0.000 0.120 115 R C -0.119 176.215 176.300 0.057 0.000 1.716 115 R CA -0.251 55.885 56.100 0.060 0.000 1.406 115 R CB 0.487 30.820 30.300 0.055 0.000 1.249 115 R HN 0.490 nan 8.270 nan 0.000 0.451 116 T N 2.019 116.607 114.554 0.056 0.000 2.870 116 T HA 0.269 4.609 4.350 -0.017 0.000 0.300 116 T C -0.102 174.642 174.700 0.073 0.000 0.989 116 T CA 0.050 62.178 62.100 0.046 0.000 1.139 116 T CB 1.151 70.032 68.868 0.022 0.000 0.920 116 T HN 0.568 nan 8.240 nan 0.000 0.537 117 T N -0.979 113.619 114.554 0.073 0.000 2.865 117 T HA 0.654 4.994 4.350 -0.017 0.000 0.294 117 T C -0.524 174.243 174.700 0.110 0.000 1.119 117 T CA -0.883 61.276 62.100 0.099 0.000 1.007 117 T CB 1.004 69.925 68.868 0.089 0.000 1.225 117 T HN 0.270 nan 8.240 nan 0.000 0.515 118 V N 1.714 121.711 119.914 0.138 0.000 2.481 118 V HA 0.493 4.603 4.120 -0.017 0.000 0.286 118 V C 0.075 176.244 176.094 0.125 0.000 1.042 118 V CA -0.571 61.839 62.300 0.184 0.000 0.928 118 V CB 1.181 33.134 31.823 0.217 0.000 0.986 118 V HN 0.998 nan 8.190 nan 0.000 0.462 119 Q N 6.375 126.249 119.800 0.124 0.000 2.398 119 Q HA 0.453 4.783 4.340 -0.017 0.000 0.251 119 Q C -2.482 173.538 176.000 0.034 0.000 0.999 119 Q CA -1.372 54.476 55.803 0.075 0.000 0.874 119 Q CB 1.412 30.192 28.738 0.070 0.000 1.215 119 Q HN 0.562 nan 8.270 nan 0.000 0.470 120 P HA 0.199 nan 4.420 nan 0.000 0.272 120 P C -0.011 177.263 177.300 -0.043 0.000 1.240 120 P CA -0.338 62.738 63.100 -0.040 0.000 0.791 120 P CB 0.598 32.288 31.700 -0.016 0.000 0.978 121 G N 0.757 109.506 108.800 -0.084 0.000 2.640 121 G HA2 0.189 4.139 3.960 -0.017 0.000 0.269 121 G HA3 0.189 4.139 3.960 -0.017 0.000 0.269 121 G C -1.597 173.272 174.900 -0.051 0.000 1.267 121 G CA -0.804 44.255 45.100 -0.069 0.000 0.979 121 G HN 0.316 nan 8.290 nan 0.000 0.513 122 P HA -0.091 nan 4.420 nan 0.000 0.221 122 P C 1.996 179.275 177.300 -0.036 0.000 1.145 122 P CA 0.141 63.224 63.100 -0.028 0.000 0.795 122 P CB 0.083 31.766 31.700 -0.029 0.000 0.775 123 L N 0.063 121.245 121.223 -0.069 0.000 2.187 123 L HA -0.122 4.208 4.340 -0.017 0.000 0.213 123 L C 2.104 178.927 176.870 -0.078 0.000 1.100 123 L CA 1.858 56.642 54.840 -0.093 0.000 0.765 123 L CB -1.436 40.535 42.059 -0.147 0.000 0.904 123 L HN -0.084 nan 8.230 nan 0.000 0.437 124 A N -0.783 122.011 122.820 -0.045 0.000 2.070 124 A HA 0.045 4.355 4.320 -0.017 0.000 0.220 124 A C 2.307 180.008 177.584 0.196 0.000 1.159 124 A CA 1.306 53.401 52.037 0.097 0.000 0.656 124 A CB -0.837 18.240 19.000 0.128 0.000 0.800 124 A HN 0.558 nan 8.150 nan 0.000 0.453 125 A N -0.579 122.295 122.820 0.090 0.000 2.178 125 A HA 0.201 4.511 4.320 -0.017 0.000 0.211 125 A C 0.807 178.427 177.584 0.060 0.000 1.157 125 A CA 0.079 52.163 52.037 0.077 0.000 0.780 125 A CB -0.013 19.011 19.000 0.041 0.000 0.828 125 A HN 0.611 nan 8.150 nan 0.000 0.476 126 E N -0.932 119.293 120.200 0.040 0.000 2.254 126 E HA 0.570 4.910 4.350 -0.017 0.000 0.261 126 E C 0.282 176.869 176.600 -0.023 0.000 1.051 126 E CA -0.624 55.767 56.400 -0.015 0.000 0.902 126 E CB 0.953 30.619 29.700 -0.057 0.000 1.168 126 E HN 0.208 nan 8.360 nan 0.000 0.423 127 L N -0.261 120.859 121.223 -0.172 0.000 5.154 127 L HA -0.419 3.911 4.340 -0.017 0.000 0.053 127 L C 1.727 178.595 176.870 -0.004 0.000 3.137 127 L CA 1.389 55.974 54.840 -0.426 0.000 1.466 127 L CB -1.135 40.647 42.059 -0.462 0.000 2.980 127 L HN 0.605 nan 8.230 nan 0.000 0.938 128 E N 0.602 120.928 120.200 0.211 0.000 2.265 128 E HA -0.098 4.242 4.350 -0.017 0.000 0.196 128 E C 1.851 178.548 176.600 0.162 0.000 0.996 128 E CA 1.354 57.916 56.400 0.271 0.000 0.832 128 E CB -0.355 29.535 29.700 0.317 0.000 0.756 128 E HN 0.727 nan 8.360 nan 0.000 0.491 129 G N 0.419 109.362 108.800 0.239 0.000 2.848 129 G HA2 -0.047 3.903 3.960 -0.017 0.000 0.208 129 G HA3 -0.047 3.903 3.960 -0.017 0.000 0.208 129 G C 1.433 176.389 174.900 0.093 0.000 1.152 129 G CA 0.577 45.780 45.100 0.172 0.000 0.789 129 G HN 0.344 nan 8.290 nan 0.000 0.531 130 G N 2.018 110.868 108.800 0.083 0.000 2.604 130 G HA2 -0.122 3.828 3.960 -0.017 0.000 0.216 130 G HA3 -0.122 3.828 3.960 -0.017 0.000 0.216 130 G C 0.239 175.168 174.900 0.048 0.000 1.265 130 G CA 1.199 46.338 45.100 0.064 0.000 0.804 130 G HN 0.397 nan 8.290 nan 0.000 0.579 131 P HA 0.031 nan 4.420 nan 0.000 0.218 131 P C 0.507 177.803 177.300 -0.007 0.000 1.149 131 P CA 0.861 63.970 63.100 0.016 0.000 0.817 131 P CB 0.199 31.904 31.700 0.008 0.000 0.785 132 R N -0.191 120.299 120.500 -0.017 0.000 2.564 132 R HA 0.219 4.549 4.340 -0.017 0.000 0.282 132 R C -1.943 174.360 176.300 0.005 0.000 1.573 132 R CA -1.290 54.790 56.100 -0.034 0.000 1.588 132 R CB 0.843 31.074 30.300 -0.116 0.000 1.154 132 R HN 0.124 nan 8.270 nan 0.000 0.606 133 P HA -0.117 nan 4.420 nan 0.000 0.230 133 P C 0.789 178.123 177.300 0.055 0.000 1.158 133 P CA 1.164 64.294 63.100 0.051 0.000 0.769 133 P CB 0.370 32.093 31.700 0.038 0.000 0.807 134 T N -6.042 108.533 114.554 0.036 0.000 3.054 134 T HA 0.070 4.410 4.350 -0.017 0.000 0.255 134 T C 1.591 176.299 174.700 0.014 0.000 1.035 134 T CA -0.025 62.094 62.100 0.031 0.000 0.941 134 T CB -0.915 67.962 68.868 0.014 0.000 1.026 134 T HN 0.027 nan 8.240 nan 0.000 0.533 135 H N 1.305 120.296 119.070 -0.131 0.000 2.290 135 H HA 0.017 4.563 4.556 -0.016 0.000 0.298 135 H C 1.235 176.434 175.328 -0.216 0.000 1.087 135 H CA 1.685 57.580 56.048 -0.255 0.000 1.291 135 H CB -0.600 28.865 29.762 -0.495 0.000 1.369 135 H HN 0.395 nan 8.280 nan 0.000 0.492 136 F N 0.303 120.186 119.950 -0.113 0.000 2.325 136 F HA 0.079 4.596 4.527 -0.018 0.000 0.299 136 F C 2.716 178.441 175.800 -0.124 0.000 1.090 136 F CA 0.825 58.716 58.000 -0.182 0.000 1.392 136 F CB -0.945 38.017 39.000 -0.064 0.000 1.053 136 F HN 0.356 nan 8.300 nan 0.000 0.521 137 A N 0.485 123.357 122.820 0.086 0.000 1.908 137 A HA -0.105 4.205 4.320 -0.017 0.000 0.218 137 A C 2.633 180.238 177.584 0.036 0.000 1.181 137 A CA 1.935 54.008 52.037 0.060 0.000 0.627 137 A CB -1.544 17.488 19.000 0.052 0.000 0.818 137 A HN 0.392 nan 8.150 nan 0.000 0.445 138 G N -0.607 108.179 108.800 -0.023 0.000 2.421 138 G HA2 -0.105 3.845 3.960 -0.017 0.000 0.216 138 G HA3 -0.105 3.845 3.960 -0.017 0.000 0.216 138 G C 1.532 176.436 174.900 0.006 0.000 1.171 138 G CA 1.279 46.369 45.100 -0.016 0.000 0.775 138 G HN 0.323 nan 8.290 nan 0.000 0.543 139 V N 0.760 120.620 119.914 -0.089 0.000 2.233 139 V HA -0.152 3.958 4.120 -0.017 0.000 0.247 139 V C 2.876 179.015 176.094 0.075 0.000 1.050 139 V CA 1.559 63.853 62.300 -0.010 0.000 1.010 139 V CB -0.553 31.257 31.823 -0.022 0.000 0.637 139 V HN 0.241 nan 8.190 nan 0.000 0.444 140 L N -0.102 121.160 121.223 0.065 0.000 2.083 140 L HA -0.144 4.186 4.340 -0.017 0.000 0.209 140 L C 2.583 179.521 176.870 0.113 0.000 1.083 140 L CA 2.219 57.096 54.840 0.062 0.000 0.752 140 L CB -1.339 40.734 42.059 0.022 0.000 0.899 140 L HN 0.365 nan 8.230 nan 0.000 0.433 141 T N -1.520 113.111 114.554 0.129 0.000 2.674 141 T HA -0.209 4.131 4.350 -0.017 0.000 0.265 141 T C 1.979 176.783 174.700 0.174 0.000 1.039 141 T CA 1.686 63.885 62.100 0.164 0.000 1.150 141 T CB -0.494 68.486 68.868 0.187 0.000 0.864 141 T HN 0.163 nan 8.240 nan 0.000 0.427 142 V N 1.143 121.181 119.914 0.208 0.000 2.515 142 V HA -0.106 4.004 4.120 -0.017 0.000 0.250 142 V C 2.453 178.652 176.094 0.176 0.000 1.058 142 V CA 1.308 63.740 62.300 0.220 0.000 1.064 142 V CB -0.360 31.663 31.823 0.333 0.000 0.675 142 V HN 0.337 nan 8.190 nan 0.000 0.461 143 V N -0.178 119.847 119.914 0.185 0.000 2.358 143 V HA -0.188 3.922 4.120 -0.017 0.000 0.246 143 V C 2.390 178.579 176.094 0.159 0.000 1.047 143 V CA 2.011 64.436 62.300 0.208 0.000 1.035 143 V CB -0.539 31.435 31.823 0.252 0.000 0.658 143 V HN 0.582 nan 8.190 nan 0.000 0.452 144 L N 0.368 121.674 121.223 0.137 0.000 2.012 144 L HA -0.198 4.132 4.340 -0.017 0.000 0.210 144 L C 2.408 179.322 176.870 0.075 0.000 1.073 144 L CA 2.048 56.962 54.840 0.123 0.000 0.748 144 L CB -0.722 41.431 42.059 0.156 0.000 0.891 144 L HN 0.214 nan 8.230 nan 0.000 0.431 145 K N -0.682 119.749 120.400 0.053 0.000 2.032 145 K HA -0.193 4.117 4.320 -0.017 0.000 0.209 145 K C 2.096 178.700 176.600 0.006 0.000 1.048 145 K CA 1.981 58.266 56.287 -0.004 0.000 0.927 145 K CB -0.453 32.008 32.500 -0.065 0.000 0.712 145 K HN 0.338 nan 8.250 nan 0.000 0.441 146 L N 0.881 122.138 121.223 0.056 0.000 2.046 146 L HA -0.209 4.121 4.340 -0.017 0.000 0.208 146 L C 2.343 179.237 176.870 0.041 0.000 1.077 146 L CA 1.076 55.965 54.840 0.081 0.000 0.747 146 L CB -0.442 41.703 42.059 0.143 0.000 0.896 146 L HN 0.196 nan 8.230 nan 0.000 0.432 147 L N -0.866 120.393 121.223 0.060 0.000 2.046 147 L HA -0.224 4.106 4.340 -0.017 0.000 0.208 147 L C 2.816 179.684 176.870 -0.002 0.000 1.077 147 L CA 1.037 55.902 54.840 0.041 0.000 0.747 147 L CB -0.509 41.593 42.059 0.071 0.000 0.896 147 L HN 0.359 nan 8.230 nan 0.000 0.432 148 Q N -0.278 119.515 119.800 -0.011 0.000 2.172 148 Q HA -0.069 4.261 4.340 -0.017 0.000 0.200 148 Q C 2.281 178.234 176.000 -0.079 0.000 0.964 148 Q CA 1.337 57.115 55.803 -0.041 0.000 0.855 148 Q CB -0.107 28.607 28.738 -0.040 0.000 0.918 148 Q HN 0.559 nan 8.270 nan 0.000 0.444 149 I N -0.228 120.283 120.570 -0.099 0.000 2.163 149 I HA -0.209 3.951 4.170 -0.017 0.000 0.240 149 I C 2.105 178.093 176.117 -0.215 0.000 1.081 149 I CA 0.925 62.118 61.300 -0.177 0.000 1.353 149 I CB -0.086 37.777 38.000 -0.228 0.000 1.054 149 I HN -0.057 nan 8.210 nan 0.000 0.407 150 V N -0.761 119.046 119.914 -0.180 0.000 2.878 150 V HA 0.021 4.131 4.120 -0.017 0.000 0.250 150 V C 0.970 176.992 176.094 -0.120 0.000 1.075 150 V CA 0.295 62.488 62.300 -0.178 0.000 1.096 150 V CB -0.636 31.108 31.823 -0.132 0.000 0.724 150 V HN 0.418 nan 8.190 nan 0.000 0.467 151 R N -0.069 120.382 120.500 -0.081 0.000 3.188 151 R HA -0.143 4.187 4.340 -0.017 0.000 0.247 151 R C -2.256 174.018 176.300 -0.043 0.000 0.918 151 R CA 0.275 56.341 56.100 -0.056 0.000 0.629 151 R CB -1.497 28.762 30.300 -0.069 0.000 1.087 151 R HN 0.473 nan 8.270 nan 0.000 0.462 152 P HA 0.025 nan 4.420 nan 0.000 0.274 152 P C -0.132 177.171 177.300 0.005 0.000 1.237 152 P CA -0.219 62.880 63.100 -0.002 0.000 0.793 152 P CB 0.694 32.412 31.700 0.029 0.000 0.977 153 D N 0.641 121.050 120.400 0.014 0.000 2.194 153 D HA -0.007 4.623 4.640 -0.017 0.000 0.204 153 D C 0.602 176.906 176.300 0.007 0.000 0.964 153 D CA 1.254 55.261 54.000 0.011 0.000 0.846 153 D CB 0.469 41.280 40.800 0.018 0.000 0.962 153 D HN 0.390 nan 8.370 nan 0.000 0.490 154 R N -0.078 120.440 120.500 0.029 0.000 2.725 154 R HA 0.572 4.902 4.340 -0.017 0.000 0.277 154 R C -1.320 174.953 176.300 -0.044 0.000 0.987 154 R CA -0.622 55.442 56.100 -0.060 0.000 0.901 154 R CB 3.281 33.522 30.300 -0.098 0.000 1.207 154 R HN -0.169 nan 8.270 nan 0.000 0.463 155 V N 3.271 123.070 119.914 -0.193 0.000 2.656 155 V HA 0.618 4.728 4.120 -0.017 0.000 0.307 155 V C -1.613 174.288 176.094 -0.322 0.000 1.051 155 V CA -0.647 61.601 62.300 -0.087 0.000 0.893 155 V CB 1.644 33.500 31.823 0.055 0.000 0.999 155 V HN 0.567 nan 8.190 nan 0.000 0.426 156 F N 6.413 126.232 119.950 -0.219 0.000 2.458 156 F HA 0.753 5.270 4.527 -0.017 0.000 0.336 156 F C -0.433 175.105 175.800 -0.436 0.000 1.114 156 F CA -0.598 57.302 58.000 -0.167 0.000 0.987 156 F CB 1.748 40.691 39.000 -0.096 0.000 1.130 156 F HN 0.335 nan 8.300 nan 0.000 0.458 157 F N 0.460 120.505 119.950 0.159 0.000 2.588 157 F HA 0.646 5.162 4.527 -0.018 0.000 0.310 157 F C 0.478 176.357 175.800 0.132 0.000 1.082 157 F CA -1.292 56.787 58.000 0.131 0.000 0.929 157 F CB 1.975 41.010 39.000 0.060 0.000 1.254 157 F HN 0.534 nan 8.300 nan 0.000 0.455 158 G N 0.940 109.935 108.800 0.324 0.000 2.415 158 G HA2 0.266 4.216 3.960 -0.017 0.000 0.269 158 G HA3 0.266 4.216 3.960 -0.017 0.000 0.269 158 G C 0.377 175.416 174.900 0.231 0.000 1.209 158 G CA -0.373 44.870 45.100 0.239 0.000 0.835 158 G HN 0.842 nan 8.290 nan 0.000 0.534 159 E N 0.830 121.157 120.200 0.212 0.000 2.333 159 E HA -0.176 4.164 4.350 -0.017 0.000 0.198 159 E C 2.079 178.832 176.600 0.256 0.000 1.007 159 E CA 0.849 57.405 56.400 0.260 0.000 0.845 159 E CB 0.149 30.002 29.700 0.256 0.000 0.766 159 E HN 0.565 nan 8.360 nan 0.000 0.507 160 K N 1.671 122.190 120.400 0.198 0.000 2.034 160 K HA -0.168 4.142 4.320 -0.017 0.000 0.214 160 K C 0.367 177.094 176.600 0.212 0.000 1.051 160 K CA 1.499 57.892 56.287 0.176 0.000 0.931 160 K CB 0.067 32.660 32.500 0.155 0.000 0.715 160 K HN -0.040 nan 8.250 nan 0.000 0.446 161 D N 0.237 120.778 120.400 0.234 0.000 2.638 161 D HA -0.003 4.627 4.640 -0.017 0.000 0.245 161 D C 0.035 176.467 176.300 0.220 0.000 1.176 161 D CA -0.151 54.001 54.000 0.253 0.000 0.996 161 D CB 0.179 41.145 40.800 0.278 0.000 1.012 161 D HN 0.234 nan 8.370 nan 0.000 0.515 162 Y N 1.840 122.206 120.300 0.111 0.000 2.181 162 Y HA -0.256 4.285 4.550 -0.016 0.000 0.288 162 Y C 2.490 178.384 175.900 -0.009 0.000 1.146 162 Y CA 1.829 59.961 58.100 0.053 0.000 1.164 162 Y CB 0.293 38.783 38.460 0.050 0.000 0.982 162 Y HN 0.216 nan 8.280 nan 0.000 0.515 163 Q N -0.052 119.802 119.800 0.089 0.000 2.084 163 Q HA -0.303 4.027 4.340 -0.017 0.000 0.202 163 Q C 2.415 178.190 176.000 -0.374 0.000 0.978 163 Q CA 1.912 57.640 55.803 -0.124 0.000 0.844 163 Q CB -0.257 28.471 28.738 -0.018 0.000 0.898 163 Q HN 0.685 nan 8.270 nan 0.000 0.426 164 Q N 0.022 119.727 119.800 -0.159 0.000 2.077 164 Q HA -0.235 4.095 4.340 -0.017 0.000 0.206 164 Q C 2.151 177.945 176.000 -0.343 0.000 0.989 164 Q CA 1.755 57.466 55.803 -0.154 0.000 0.853 164 Q CB -0.272 28.586 28.738 0.201 0.000 0.907 164 Q HN 0.454 nan 8.270 nan 0.000 0.418 165 L N 0.185 121.223 121.223 -0.309 0.000 2.012 165 L HA -0.164 4.166 4.340 -0.017 0.000 0.210 165 L C 2.209 178.805 176.870 -0.458 0.000 1.073 165 L CA 1.656 56.253 54.840 -0.406 0.000 0.748 165 L CB -0.744 41.133 42.059 -0.303 0.000 0.891 165 L HN 0.170 nan 8.230 nan 0.000 0.431 166 V N -0.394 119.217 119.914 -0.506 0.000 2.343 166 V HA -0.296 3.814 4.120 -0.017 0.000 0.247 166 V C 2.616 178.493 176.094 -0.363 0.000 1.051 166 V CA 1.974 64.018 62.300 -0.428 0.000 1.036 166 V CB -0.546 31.033 31.823 -0.408 0.000 0.654 166 V HN 0.459 nan 8.190 nan 0.000 0.451 167 L N -0.655 120.319 121.223 -0.415 0.000 2.083 167 L HA -0.178 4.152 4.340 -0.017 0.000 0.209 167 L C 2.421 179.085 176.870 -0.344 0.000 1.083 167 L CA 1.201 55.806 54.840 -0.391 0.000 0.752 167 L CB -0.473 41.280 42.059 -0.509 0.000 0.899 167 L HN 0.266 nan 8.230 nan 0.000 0.433 168 I N -0.193 120.134 120.570 -0.404 0.000 2.226 168 I HA -0.245 3.915 4.170 -0.017 0.000 0.245 168 I C 2.641 178.585 176.117 -0.288 0.000 1.100 168 I CA 1.444 62.506 61.300 -0.396 0.000 1.374 168 I CB -1.093 36.478 38.000 -0.714 0.000 1.057 168 I HN 0.309 nan 8.210 nan 0.000 0.413 169 R N 0.482 120.814 120.500 -0.280 0.000 2.105 169 R HA -0.194 4.136 4.340 -0.017 0.000 0.239 169 R C 2.230 178.416 176.300 -0.190 0.000 1.135 169 R CA 1.229 57.208 56.100 -0.202 0.000 0.967 169 R CB -0.322 29.865 30.300 -0.188 0.000 0.861 169 R HN 0.550 nan 8.270 nan 0.000 0.442 170 Q N 0.535 120.202 119.800 -0.223 0.000 2.050 170 Q HA -0.178 4.152 4.340 -0.017 0.000 0.202 170 Q C 2.253 178.089 176.000 -0.272 0.000 0.980 170 Q CA 1.260 56.929 55.803 -0.223 0.000 0.840 170 Q CB -0.267 28.334 28.738 -0.229 0.000 0.898 170 Q HN 0.193 nan 8.270 nan 0.000 0.424 171 L N 0.518 121.559 121.223 -0.303 0.000 1.978 171 L HA -0.236 4.094 4.340 -0.017 0.000 0.218 171 L C 2.221 178.940 176.870 -0.251 0.000 1.075 171 L CA 1.698 56.317 54.840 -0.368 0.000 0.767 171 L CB -0.654 41.267 42.059 -0.230 0.000 0.890 171 L HN 0.010 nan 8.230 nan 0.000 0.434 172 V N -0.084 119.748 119.914 -0.137 0.000 2.287 172 V HA -0.318 3.792 4.120 -0.017 0.000 0.248 172 V C 2.753 178.818 176.094 -0.048 0.000 1.053 172 V CA 1.812 64.080 62.300 -0.054 0.000 1.027 172 V CB -1.283 30.512 31.823 -0.048 0.000 0.646 172 V HN 0.666 nan 8.190 nan 0.000 0.447 173 A N -0.256 122.511 122.820 -0.088 0.000 1.898 173 A HA -0.219 4.091 4.320 -0.017 0.000 0.216 173 A C 1.973 179.524 177.584 -0.055 0.000 1.181 173 A CA 1.959 53.957 52.037 -0.066 0.000 0.620 173 A CB -0.571 18.379 19.000 -0.083 0.000 0.819 173 A HN 0.538 nan 8.150 nan 0.000 0.442 174 D N -1.124 119.198 120.400 -0.131 0.000 2.183 174 D HA -0.024 4.606 4.640 -0.017 0.000 0.203 174 D C 0.722 177.065 176.300 0.073 0.000 0.969 174 D CA 0.858 54.782 54.000 -0.127 0.000 0.842 174 D CB -0.203 40.400 40.800 -0.329 0.000 0.957 174 D HN 0.408 nan 8.370 nan 0.000 0.484 175 F N 0.295 120.229 119.950 -0.027 0.000 2.641 175 F HA 0.164 4.684 4.527 -0.011 0.000 0.302 175 F C 0.192 175.980 175.800 -0.020 0.000 1.098 175 F CA -0.809 57.179 58.000 -0.021 0.000 1.318 175 F CB -1.157 37.832 39.000 -0.018 0.000 1.035 175 F HN -0.161 nan 8.300 nan 0.000 0.551 176 N N 0.184 118.970 118.700 0.143 0.000 2.725 176 N HA -0.231 4.499 4.740 -0.017 0.000 0.249 176 N C -0.564 174.982 175.510 0.061 0.000 1.103 176 N CA 0.211 53.305 53.050 0.072 0.000 0.707 176 N CB -1.740 36.781 38.487 0.056 0.000 1.043 176 N HN 0.217 nan 8.380 nan 0.000 0.553 177 L N -0.026 121.241 121.223 0.074 0.000 2.453 177 L HA 0.131 4.461 4.340 -0.017 0.000 0.272 177 L C 0.839 177.724 176.870 0.025 0.000 1.182 177 L CA 0.119 54.992 54.840 0.055 0.000 0.858 177 L CB 0.367 42.467 42.059 0.070 0.000 1.120 177 L HN 0.119 nan 8.230 nan 0.000 0.474 178 D N 3.245 123.655 120.400 0.015 0.000 2.639 178 D HA 0.345 4.975 4.640 -0.017 0.000 0.233 178 D C -1.002 175.299 176.300 0.001 0.000 1.161 178 D CA 0.063 54.065 54.000 0.003 0.000 1.003 178 D CB 0.538 41.337 40.800 -0.002 0.000 1.034 178 D HN 0.165 nan 8.370 nan 0.000 0.514 179 V N 1.190 121.104 119.914 0.000 0.000 2.969 179 V HA 0.759 4.869 4.120 -0.017 0.000 0.304 179 V C -1.252 174.830 176.094 -0.020 0.000 1.192 179 V CA -0.758 61.539 62.300 -0.004 0.000 0.962 179 V CB 1.951 33.782 31.823 0.014 0.000 1.045 179 V HN 0.389 nan 8.190 nan 0.000 0.428 180 A N 5.350 128.145 122.820 -0.041 0.000 2.301 180 A HA 0.746 5.056 4.320 -0.017 0.000 0.298 180 A C -0.536 176.986 177.584 -0.105 0.000 1.185 180 A CA -0.362 51.634 52.037 -0.067 0.000 0.830 180 A CB 1.013 19.968 19.000 -0.076 0.000 1.112 180 A HN 1.120 nan 8.150 nan 0.000 0.508 181 V N 3.646 123.509 119.914 -0.085 0.000 2.407 181 V HA 0.365 4.475 4.120 -0.017 0.000 0.278 181 V C -0.127 175.888 176.094 -0.131 0.000 1.037 181 V CA -0.303 61.956 62.300 -0.068 0.000 0.900 181 V CB 1.249 33.055 31.823 -0.029 0.000 0.983 181 V HN 0.599 nan 8.190 nan 0.000 0.459 182 V N 4.012 123.784 119.914 -0.236 0.000 2.409 182 V HA 0.675 4.785 4.120 -0.017 0.000 0.291 182 V C 0.654 176.721 176.094 -0.045 0.000 1.020 182 V CA -0.448 61.707 62.300 -0.241 0.000 0.848 182 V CB 1.749 33.206 31.823 -0.610 0.000 0.990 182 V HN 0.944 nan 8.190 nan 0.000 0.430 183 G N 3.332 112.154 108.800 0.036 0.000 2.356 183 G HA2 0.575 4.525 3.960 -0.017 0.000 0.298 183 G HA3 0.575 4.525 3.960 -0.017 0.000 0.298 183 G C -0.882 174.107 174.900 0.148 0.000 1.145 183 G CA -0.336 44.831 45.100 0.113 0.000 0.850 183 G HN 0.546 nan 8.290 nan 0.000 0.487 184 V N 4.337 124.363 119.914 0.187 0.000 2.495 184 V HA 0.350 4.460 4.120 -0.017 0.000 0.298 184 V C -2.030 174.155 176.094 0.152 0.000 1.031 184 V CA -1.638 60.770 62.300 0.180 0.000 0.871 184 V CB 2.244 34.193 31.823 0.211 0.000 0.988 184 V HN 0.597 nan 8.190 nan 0.000 0.432 185 P HA 0.102 nan 4.420 nan 0.000 0.267 185 P C 0.017 177.379 177.300 0.102 0.000 1.200 185 P CA 0.060 63.226 63.100 0.109 0.000 0.772 185 P CB 0.200 31.951 31.700 0.085 0.000 0.855 186 T N 1.936 116.548 114.554 0.097 0.000 2.902 186 T HA 0.129 4.469 4.350 -0.017 0.000 0.301 186 T C 0.308 175.045 174.700 0.063 0.000 1.012 186 T CA -0.049 62.102 62.100 0.085 0.000 1.151 186 T CB -0.065 68.851 68.868 0.080 0.000 0.946 186 T HN 0.042 nan 8.240 nan 0.000 0.542 187 V N 5.897 125.845 119.914 0.057 0.000 2.546 187 V HA 0.418 4.528 4.120 -0.017 0.000 0.284 187 V C 0.547 176.650 176.094 0.015 0.000 1.050 187 V CA -0.416 61.907 62.300 0.039 0.000 0.981 187 V CB 1.001 32.852 31.823 0.047 0.000 0.990 187 V HN 0.735 nan 8.190 nan 0.000 0.474 188 R N 2.732 123.237 120.500 0.008 0.000 2.750 188 R HA 0.489 4.819 4.340 -0.017 0.000 0.281 188 R C -0.472 175.820 176.300 -0.014 0.000 0.972 188 R CA -0.852 55.245 56.100 -0.005 0.000 0.912 188 R CB 2.349 32.653 30.300 0.006 0.000 1.187 188 R HN 0.728 nan 8.270 nan 0.000 0.464 189 E N 0.629 120.813 120.200 -0.027 0.000 2.416 189 E HA 0.017 4.357 4.350 -0.017 0.000 0.254 189 E C 0.876 177.468 176.600 -0.013 0.000 1.241 189 E CA 0.117 56.502 56.400 -0.026 0.000 0.969 189 E CB 0.472 30.150 29.700 -0.036 0.000 0.999 189 E HN 0.698 nan 8.360 nan 0.000 0.481 190 A N 1.783 124.596 122.820 -0.012 0.000 1.978 190 A HA -0.218 4.092 4.320 -0.017 0.000 0.220 190 A C 1.463 179.044 177.584 -0.006 0.000 1.170 190 A CA 2.156 54.189 52.037 -0.007 0.000 0.636 190 A CB -0.552 18.443 19.000 -0.007 0.000 0.810 190 A HN 0.681 nan 8.150 nan 0.000 0.448 191 D N -2.877 117.518 120.400 -0.009 0.000 2.328 191 D HA 0.324 4.954 4.640 -0.017 0.000 0.226 191 D C 1.121 177.418 176.300 -0.005 0.000 1.066 191 D CA 0.982 54.978 54.000 -0.007 0.000 0.861 191 D CB -0.281 40.513 40.800 -0.009 0.000 0.912 191 D HN 0.743 nan 8.370 nan 0.000 0.521 192 G N -0.044 108.754 108.800 -0.004 0.000 2.238 192 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.217 192 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.217 192 G C -0.006 174.893 174.900 -0.002 0.000 0.996 192 G CA -0.107 44.993 45.100 0.001 0.000 0.632 192 G HN 0.424 nan 8.290 nan 0.000 0.503 193 L N 2.593 123.811 121.223 -0.009 0.000 2.584 193 L HA 0.616 4.946 4.340 -0.017 0.000 0.272 193 L C 1.115 177.974 176.870 -0.018 0.000 1.195 193 L CA 0.379 55.211 54.840 -0.013 0.000 0.920 193 L CB 0.126 42.173 42.059 -0.020 0.000 1.173 193 L HN 1.047 nan 8.230 nan 0.000 0.489 194 A N 7.125 129.940 122.820 -0.009 0.000 2.546 194 A HA 0.199 4.509 4.320 -0.017 0.000 0.243 194 A C 0.471 178.030 177.584 -0.042 0.000 1.063 194 A CA -0.203 51.829 52.037 -0.007 0.000 0.757 194 A CB -0.272 18.738 19.000 0.016 0.000 0.991 194 A HN 0.824 nan 8.150 nan 0.000 0.503 195 M N 2.337 121.890 119.600 -0.079 0.000 2.239 195 M HA 0.305 4.775 4.480 -0.017 0.000 0.348 195 M C 0.502 176.651 176.300 -0.251 0.000 1.239 195 M CA 0.690 55.861 55.300 -0.215 0.000 1.114 195 M CB 0.627 33.040 32.600 -0.311 0.000 1.641 195 M HN 0.789 nan 8.290 nan 0.000 0.453 196 S N 0.429 115.953 115.700 -0.293 0.000 2.543 196 S HA 0.270 4.730 4.470 -0.017 0.000 0.274 196 S C 0.644 175.220 174.600 -0.041 0.000 1.149 196 S CA -0.341 57.814 58.200 -0.074 0.000 0.866 196 S CB 1.381 64.600 63.200 0.032 0.000 1.111 196 S HN 0.810 nan 8.310 nan 0.000 0.457 197 S N 3.410 119.213 115.700 0.170 0.000 2.442 197 S HA -0.095 4.365 4.470 -0.017 0.000 0.236 197 S C 1.471 176.171 174.600 0.167 0.000 1.007 197 S CA 0.718 59.019 58.200 0.169 0.000 0.965 197 S CB -0.449 62.855 63.200 0.175 0.000 0.773 197 S HN 0.760 nan 8.310 nan 0.000 0.504 198 R N 1.362 121.965 120.500 0.172 0.000 2.235 198 R HA 0.147 4.477 4.340 -0.017 0.000 0.213 198 R C 1.527 177.968 176.300 0.235 0.000 1.059 198 R CA 0.800 57.056 56.100 0.260 0.000 0.997 198 R CB -0.415 29.951 30.300 0.109 0.000 0.884 198 R HN 0.417 nan 8.270 nan 0.000 0.462 199 N N 1.648 120.401 118.700 0.089 0.000 2.223 199 N HA -0.185 4.545 4.740 -0.017 0.000 0.185 199 N C 1.679 177.193 175.510 0.006 0.000 1.016 199 N CA 1.263 54.332 53.050 0.032 0.000 0.863 199 N CB -0.248 38.224 38.487 -0.024 0.000 0.983 199 N HN 0.421 nan 8.380 nan 0.000 0.429 200 R N -0.291 120.174 120.500 -0.057 0.000 2.237 200 R HA -0.067 4.263 4.340 -0.017 0.000 0.219 200 R C 1.041 177.186 176.300 -0.258 0.000 1.080 200 R CA 0.895 56.886 56.100 -0.182 0.000 0.995 200 R CB -0.669 29.466 30.300 -0.276 0.000 0.875 200 R HN 0.257 nan 8.270 nan 0.000 0.462 201 Y N 1.629 121.912 120.300 -0.028 0.000 2.509 201 Y HA 0.130 4.670 4.550 -0.017 0.000 0.293 201 Y C 0.981 176.867 175.900 -0.023 0.000 1.133 201 Y CA 0.111 58.195 58.100 -0.026 0.000 1.283 201 Y CB 0.071 38.515 38.460 -0.027 0.000 1.001 201 Y HN -0.076 nan 8.280 nan 0.000 0.555 202 L N 2.139 123.417 121.223 0.092 0.000 2.410 202 L HA 0.082 4.412 4.340 -0.017 0.000 0.273 202 L C 0.230 177.110 176.870 0.017 0.000 1.152 202 L CA -0.625 54.245 54.840 0.049 0.000 0.855 202 L CB 0.165 42.241 42.059 0.028 0.000 1.129 202 L HN 0.212 nan 8.230 nan 0.000 0.463 203 D N 3.629 124.039 120.400 0.017 0.000 2.377 203 D HA 0.145 4.775 4.640 -0.017 0.000 0.245 203 D C -1.980 174.319 176.300 -0.002 0.000 1.196 203 D CA -1.917 52.085 54.000 0.004 0.000 0.962 203 D CB 0.312 41.116 40.800 0.006 0.000 1.127 203 D HN 0.125 nan 8.370 nan 0.000 0.471 204 P HA -0.184 nan 4.420 nan 0.000 0.216 204 P C 1.210 178.507 177.300 -0.006 0.000 1.157 204 P CA 2.737 65.831 63.100 -0.009 0.000 0.880 204 P CB -0.117 31.577 31.700 -0.009 0.000 0.791 205 A N -0.694 122.124 122.820 -0.004 0.000 1.898 205 A HA -0.241 4.069 4.320 -0.017 0.000 0.216 205 A C 2.247 179.828 177.584 -0.004 0.000 1.181 205 A CA 1.573 53.607 52.037 -0.004 0.000 0.620 205 A CB -1.251 17.747 19.000 -0.003 0.000 0.819 205 A HN 0.201 nan 8.150 nan 0.000 0.442 206 Q N -1.158 118.642 119.800 -0.001 0.000 2.079 206 Q HA -0.182 4.148 4.340 -0.017 0.000 0.200 206 Q C 2.328 178.327 176.000 -0.002 0.000 0.974 206 Q CA 1.604 57.407 55.803 0.000 0.000 0.840 206 Q CB -0.169 28.573 28.738 0.007 0.000 0.898 206 Q HN 0.567 nan 8.270 nan 0.000 0.430 207 R N 0.980 121.479 120.500 -0.003 0.000 2.096 207 R HA -0.091 4.239 4.340 -0.017 0.000 0.235 207 R C 1.887 178.181 176.300 -0.009 0.000 1.127 207 R CA 1.599 57.696 56.100 -0.006 0.000 0.968 207 R CB -0.595 29.698 30.300 -0.011 0.000 0.861 207 R HN 0.238 nan 8.270 nan 0.000 0.440 208 A N 0.157 122.972 122.820 -0.008 0.000 1.898 208 A HA 0.059 4.369 4.320 -0.017 0.000 0.216 208 A C 2.349 179.928 177.584 -0.008 0.000 1.181 208 A CA 1.500 53.532 52.037 -0.009 0.000 0.620 208 A CB -0.955 18.040 19.000 -0.008 0.000 0.819 208 A HN 0.471 nan 8.150 nan 0.000 0.442 209 A N -0.185 122.631 122.820 -0.008 0.000 1.969 209 A HA 0.243 4.553 4.320 -0.017 0.000 0.218 209 A C 2.378 179.956 177.584 -0.010 0.000 1.169 209 A CA 1.659 53.691 52.037 -0.008 0.000 0.635 209 A CB -0.826 18.169 19.000 -0.008 0.000 0.810 209 A HN 1.038 nan 8.150 nan 0.000 0.445 210 A N -0.613 122.202 122.820 -0.009 0.000 2.070 210 A HA -0.011 4.299 4.320 -0.017 0.000 0.220 210 A C 2.143 179.720 177.584 -0.011 0.000 1.159 210 A CA 1.479 53.509 52.037 -0.011 0.000 0.656 210 A CB -0.875 18.120 19.000 -0.009 0.000 0.800 210 A HN 0.701 nan 8.150 nan 0.000 0.453 211 V N -0.292 119.616 119.914 -0.010 0.000 2.720 211 V HA -0.170 3.940 4.120 -0.017 0.000 0.256 211 V C 2.637 178.727 176.094 -0.007 0.000 1.082 211 V CA 1.859 64.154 62.300 -0.008 0.000 1.101 211 V CB -0.686 31.132 31.823 -0.008 0.000 0.693 211 V HN 0.612 nan 8.190 nan 0.000 0.479 212 A N -0.462 122.353 122.820 -0.009 0.000 2.019 212 A HA -0.143 4.167 4.320 -0.017 0.000 0.219 212 A C 2.009 179.588 177.584 -0.009 0.000 1.164 212 A CA 1.888 53.920 52.037 -0.008 0.000 0.644 212 A CB -0.458 18.537 19.000 -0.010 0.000 0.805 212 A HN 0.519 nan 8.150 nan 0.000 0.449 213 L N 0.500 121.716 121.223 -0.012 0.000 1.994 213 L HA -0.170 4.160 4.340 -0.017 0.000 0.208 213 L C 3.070 179.937 176.870 -0.004 0.000 1.071 213 L CA 2.450 57.282 54.840 -0.014 0.000 0.745 213 L CB -0.771 41.276 42.059 -0.020 0.000 0.892 213 L HN 0.558 nan 8.230 nan 0.000 0.431 214 S N -0.839 114.860 115.700 -0.001 0.000 2.383 214 S HA -0.111 4.349 4.470 -0.017 0.000 0.227 214 S C 2.153 176.759 174.600 0.012 0.000 1.026 214 S CA 0.711 58.915 58.200 0.007 0.000 0.981 214 S CB -0.807 62.397 63.200 0.007 0.000 0.818 214 S HN 0.308 nan 8.310 nan 0.000 0.472 215 A N 2.236 125.060 122.820 0.007 0.000 1.940 215 A HA 0.231 4.541 4.320 -0.017 0.000 0.219 215 A C 2.528 180.121 177.584 0.015 0.000 1.176 215 A CA 1.850 53.893 52.037 0.009 0.000 0.631 215 A CB -1.466 17.535 19.000 0.002 0.000 0.814 215 A HN 0.860 nan 8.150 nan 0.000 0.446 216 A N -0.343 122.483 122.820 0.010 0.000 1.898 216 A HA 0.000 4.310 4.320 -0.017 0.000 0.216 216 A C 2.176 179.771 177.584 0.017 0.000 1.181 216 A CA 1.452 53.496 52.037 0.011 0.000 0.620 216 A CB -0.529 18.473 19.000 0.003 0.000 0.819 216 A HN 0.470 nan 8.150 nan 0.000 0.442 217 L N -1.410 119.822 121.223 0.016 0.000 2.072 217 L HA -0.115 4.215 4.340 -0.017 0.000 0.205 217 L C 2.859 179.747 176.870 0.030 0.000 1.079 217 L CA 1.764 56.613 54.840 0.014 0.000 0.752 217 L CB -0.779 41.283 42.059 0.005 0.000 0.906 217 L HN 0.459 nan 8.230 nan 0.000 0.436 218 T N -0.459 114.126 114.554 0.052 0.000 2.821 218 T HA -0.105 4.235 4.350 -0.017 0.000 0.267 218 T C 1.883 176.692 174.700 0.181 0.000 1.046 218 T CA 1.262 63.430 62.100 0.114 0.000 1.139 218 T CB 0.039 68.972 68.868 0.108 0.000 0.871 218 T HN 0.397 nan 8.240 nan 0.000 0.454 219 A N 1.167 124.047 122.820 0.100 0.000 1.883 219 A HA 0.170 4.480 4.320 -0.017 0.000 0.217 219 A C 2.726 180.363 177.584 0.088 0.000 1.186 219 A CA 2.097 54.187 52.037 0.089 0.000 0.624 219 A CB -1.363 17.662 19.000 0.041 0.000 0.822 219 A HN 0.639 nan 8.150 nan 0.000 0.444 220 A N -0.137 122.714 122.820 0.051 0.000 1.908 220 A HA 0.104 4.414 4.320 -0.017 0.000 0.218 220 A C 2.515 180.101 177.584 0.004 0.000 1.181 220 A CA 2.300 54.352 52.037 0.025 0.000 0.627 220 A CB -1.079 17.927 19.000 0.009 0.000 0.818 220 A HN 1.149 nan 8.150 nan 0.000 0.445 221 A N -1.066 121.743 122.820 -0.017 0.000 1.972 221 A HA -0.158 4.152 4.320 -0.017 0.000 0.219 221 A C 1.919 179.366 177.584 -0.229 0.000 1.169 221 A CA 1.948 53.908 52.037 -0.129 0.000 0.635 221 A CB -0.763 18.131 19.000 -0.177 0.000 0.810 221 A HN 0.712 nan 8.150 nan 0.000 0.446 222 H N -1.168 117.899 119.070 -0.005 0.000 2.497 222 H HA 0.326 4.872 4.556 -0.017 0.000 0.282 222 H C 2.255 177.581 175.328 -0.003 0.000 1.003 222 H CA 0.849 56.895 56.048 -0.003 0.000 1.307 222 H CB 0.026 29.787 29.762 -0.003 0.000 1.437 222 H HN 0.499 nan 8.280 nan 0.000 0.544 223 A N 0.855 123.729 122.820 0.090 0.000 2.121 223 A HA 0.046 4.356 4.320 -0.017 0.000 0.218 223 A C 2.337 179.933 177.584 0.020 0.000 1.154 223 A CA 1.001 53.068 52.037 0.049 0.000 0.679 223 A CB -0.689 18.333 19.000 0.037 0.000 0.795 223 A HN 0.446 nan 8.150 nan 0.000 0.458 224 A N 0.110 122.928 122.820 -0.002 0.000 2.067 224 A HA -0.061 4.249 4.320 -0.017 0.000 0.219 224 A C 2.303 179.879 177.584 -0.013 0.000 1.158 224 A CA 2.063 54.089 52.037 -0.017 0.000 0.661 224 A CB -1.306 17.670 19.000 -0.041 0.000 0.801 224 A HN 0.779 nan 8.150 nan 0.000 0.452 225 T N -2.438 112.113 114.554 -0.006 0.000 2.849 225 T HA -0.004 4.336 4.350 -0.017 0.000 0.270 225 T C 1.520 176.222 174.700 0.003 0.000 1.066 225 T CA 1.534 63.635 62.100 0.000 0.000 1.130 225 T CB -0.382 68.493 68.868 0.011 0.000 0.864 225 T HN 0.615 nan 8.240 nan 0.000 0.481 226 A N 0.719 123.542 122.820 0.006 0.000 2.275 226 A HA 0.664 4.974 4.320 -0.017 0.000 0.212 226 A C 1.272 178.857 177.584 0.002 0.000 1.201 226 A CA 0.313 52.353 52.037 0.006 0.000 0.843 226 A CB -0.640 18.366 19.000 0.009 0.000 0.873 226 A HN 1.420 nan 8.150 nan 0.000 0.492 227 G N -2.631 106.169 108.800 -0.001 0.000 2.541 227 G HA2 0.314 4.264 3.960 -0.017 0.000 0.686 227 G HA3 0.314 4.264 3.960 -0.017 0.000 0.686 227 G C 0.739 175.636 174.900 -0.004 0.000 1.286 227 G CA -0.205 44.893 45.100 -0.003 0.000 0.894 227 G HN 1.183 nan 8.290 nan 0.000 0.575 228 A N -0.777 122.040 122.820 -0.005 0.000 1.902 228 A HA -0.018 4.292 4.320 -0.017 0.000 0.217 228 A C 2.304 179.887 177.584 -0.001 0.000 1.181 228 A CA 2.815 54.849 52.037 -0.005 0.000 0.623 228 A CB -0.500 18.496 19.000 -0.006 0.000 0.818 228 A HN 1.273 nan 8.150 nan 0.000 0.443 229 Q N -0.303 119.497 119.800 0.001 0.000 2.079 229 Q HA 0.019 4.349 4.340 -0.017 0.000 0.200 229 Q C 2.064 178.067 176.000 0.005 0.000 0.974 229 Q CA 1.958 57.763 55.803 0.003 0.000 0.840 229 Q CB -0.599 28.140 28.738 0.003 0.000 0.898 229 Q HN 0.559 nan 8.270 nan 0.000 0.430 230 A N 0.288 123.111 122.820 0.004 0.000 1.908 230 A HA -0.118 4.192 4.320 -0.017 0.000 0.218 230 A C 2.271 179.860 177.584 0.008 0.000 1.181 230 A CA 1.961 54.002 52.037 0.007 0.000 0.627 230 A CB -1.194 17.811 19.000 0.008 0.000 0.818 230 A HN 0.511 nan 8.150 nan 0.000 0.445 231 A N -0.341 122.482 122.820 0.005 0.000 1.858 231 A HA -0.047 4.263 4.320 -0.017 0.000 0.216 231 A C 2.200 179.788 177.584 0.007 0.000 1.190 231 A CA 1.546 53.585 52.037 0.004 0.000 0.617 231 A CB -0.660 18.336 19.000 -0.006 0.000 0.827 231 A HN 0.463 nan 8.150 nan 0.000 0.443 232 L N -0.509 120.718 121.223 0.006 0.000 2.046 232 L HA -0.197 4.133 4.340 -0.017 0.000 0.208 232 L C 2.118 178.995 176.870 0.011 0.000 1.077 232 L CA 1.511 56.357 54.840 0.010 0.000 0.747 232 L CB -0.586 41.480 42.059 0.011 0.000 0.896 232 L HN 0.313 nan 8.230 nan 0.000 0.432 233 D N -0.049 120.357 120.400 0.010 0.000 2.144 233 D HA -0.138 4.492 4.640 -0.017 0.000 0.200 233 D C 2.225 178.531 176.300 0.010 0.000 0.978 233 D CA 1.388 55.394 54.000 0.009 0.000 0.833 233 D CB -0.088 40.717 40.800 0.008 0.000 0.961 233 D HN 0.311 nan 8.370 nan 0.000 0.470 234 A N 1.129 123.956 122.820 0.012 0.000 1.877 234 A HA -0.083 4.227 4.320 -0.017 0.000 0.216 234 A C 2.328 179.920 177.584 0.013 0.000 1.186 234 A CA 2.368 54.414 52.037 0.014 0.000 0.620 234 A CB -0.826 18.186 19.000 0.020 0.000 0.822 234 A HN 0.237 nan 8.150 nan 0.000 0.443 235 A N -0.383 122.445 122.820 0.013 0.000 1.902 235 A HA -0.167 4.143 4.320 -0.017 0.000 0.217 235 A C 2.193 179.782 177.584 0.008 0.000 1.181 235 A CA 2.213 54.257 52.037 0.012 0.000 0.623 235 A CB -0.450 18.558 19.000 0.012 0.000 0.818 235 A HN 0.453 nan 8.150 nan 0.000 0.443 236 R N 0.226 120.731 120.500 0.009 0.000 2.096 236 R HA -0.009 4.321 4.340 -0.017 0.000 0.235 236 R C 2.135 178.438 176.300 0.005 0.000 1.127 236 R CA 1.883 57.987 56.100 0.007 0.000 0.968 236 R CB -0.969 29.337 30.300 0.010 0.000 0.861 236 R HN 0.396 nan 8.270 nan 0.000 0.440 237 A N -0.270 122.553 122.820 0.005 0.000 1.883 237 A HA -0.119 4.191 4.320 -0.017 0.000 0.217 237 A C 2.331 179.916 177.584 0.002 0.000 1.186 237 A CA 1.881 53.921 52.037 0.004 0.000 0.624 237 A CB -0.799 18.204 19.000 0.005 0.000 0.822 237 A HN 0.180 nan 8.150 nan 0.000 0.444 238 V N 0.030 119.946 119.914 0.003 0.000 2.295 238 V HA -0.261 3.849 4.120 -0.017 0.000 0.246 238 V C 2.570 178.663 176.094 -0.002 0.000 1.049 238 V CA 2.015 64.315 62.300 0.001 0.000 1.024 238 V CB -0.808 31.016 31.823 0.003 0.000 0.648 238 V HN 0.566 nan 8.190 nan 0.000 0.447 239 L N -0.239 120.982 121.223 -0.003 0.000 2.083 239 L HA -0.173 4.157 4.340 -0.017 0.000 0.209 239 L C 2.239 179.105 176.870 -0.007 0.000 1.083 239 L CA 1.419 56.255 54.840 -0.008 0.000 0.752 239 L CB -0.724 41.329 42.059 -0.010 0.000 0.899 239 L HN 0.309 nan 8.230 nan 0.000 0.433 240 D N 0.210 120.608 120.400 -0.004 0.000 2.309 240 D HA -0.106 4.524 4.640 -0.017 0.000 0.212 240 D C 1.991 178.289 176.300 -0.003 0.000 0.968 240 D CA 1.165 55.164 54.000 -0.003 0.000 0.882 240 D CB 0.119 40.919 40.800 -0.001 0.000 0.918 240 D HN 0.318 nan 8.370 nan 0.000 0.503 241 A N -0.130 122.688 122.820 -0.003 0.000 2.238 241 A HA 0.419 4.729 4.320 -0.017 0.000 0.208 241 A C 1.074 178.655 177.584 -0.005 0.000 1.177 241 A CA 0.353 52.388 52.037 -0.004 0.000 0.804 241 A CB 0.113 19.111 19.000 -0.003 0.000 0.823 241 A HN 0.146 nan 8.150 nan 0.000 0.482 242 A N 1.347 124.163 122.820 -0.006 0.000 2.317 242 A HA 0.667 4.977 4.320 -0.017 0.000 0.327 242 A C -2.569 175.011 177.584 -0.008 0.000 1.178 242 A CA -1.647 50.386 52.037 -0.007 0.000 0.817 242 A CB 0.604 19.599 19.000 -0.009 0.000 1.189 242 A HN 0.227 nan 8.150 nan 0.000 0.489 243 P HA 0.430 nan 4.420 nan 0.000 0.284 243 P C 0.620 177.915 177.300 -0.008 0.000 1.258 243 P CA 0.746 63.842 63.100 -0.007 0.000 0.824 243 P CB 1.301 32.997 31.700 -0.006 0.000 1.038 244 G N 0.709 109.504 108.800 -0.008 0.000 2.198 244 G HA2 -0.175 3.775 3.960 -0.017 0.000 0.260 244 G HA3 -0.175 3.775 3.960 -0.017 0.000 0.260 244 G C -0.182 174.710 174.900 -0.013 0.000 1.025 244 G CA 0.024 45.119 45.100 -0.009 0.000 0.769 244 G HN 0.519 nan 8.290 nan 0.000 0.507 245 V N 0.583 120.488 119.914 -0.015 0.000 2.304 245 V HA 0.701 4.811 4.120 -0.017 0.000 0.278 245 V C 0.623 176.702 176.094 -0.025 0.000 1.018 245 V CA -0.341 61.947 62.300 -0.021 0.000 0.814 245 V CB 1.321 33.131 31.823 -0.022 0.000 1.021 245 V HN 1.024 nan 8.190 nan 0.000 0.440 246 A N 5.494 128.296 122.820 -0.029 0.000 2.391 246 A HA 0.595 4.905 4.320 -0.017 0.000 0.316 246 A C -0.048 177.510 177.584 -0.043 0.000 1.381 246 A CA -0.286 51.734 52.037 -0.028 0.000 0.998 246 A CB 0.211 19.196 19.000 -0.024 0.000 1.147 246 A HN 0.612 nan 8.150 nan 0.000 0.545 247 V N 3.720 123.610 119.914 -0.040 0.000 2.479 247 V HA 0.031 4.141 4.120 -0.017 0.000 0.281 247 V C 0.636 176.696 176.094 -0.056 0.000 1.031 247 V CA 0.253 62.517 62.300 -0.060 0.000 1.038 247 V CB 0.773 32.571 31.823 -0.041 0.000 0.981 247 V HN 0.911 nan 8.190 nan 0.000 0.478 248 D N 2.916 123.248 120.400 -0.114 0.000 2.216 248 D HA 0.098 4.728 4.640 -0.017 0.000 0.208 248 D C -0.014 176.313 176.300 0.045 0.000 0.960 248 D CA 1.425 55.389 54.000 -0.059 0.000 0.861 248 D CB 0.296 41.042 40.800 -0.090 0.000 0.985 248 D HN 0.723 nan 8.370 nan 0.000 0.493 249 Y N -1.753 118.555 120.300 0.014 0.000 2.641 249 Y HA 0.576 5.116 4.550 -0.017 0.000 0.333 249 Y C -1.890 174.018 175.900 0.014 0.000 1.174 249 Y CA -1.720 56.389 58.100 0.016 0.000 1.057 249 Y CB 0.980 39.454 38.460 0.023 0.000 1.322 249 Y HN -0.234 nan 8.280 nan 0.000 0.457 250 L N 2.097 123.480 121.223 0.266 0.000 2.555 250 L HA 0.623 4.953 4.340 -0.017 0.000 0.264 250 L C -1.706 175.260 176.870 0.161 0.000 0.972 250 L CA -0.308 54.638 54.840 0.177 0.000 0.876 250 L CB 1.758 43.860 42.059 0.072 0.000 1.216 250 L HN 0.837 nan 8.230 nan 0.000 0.415 251 E N 4.336 124.635 120.200 0.166 0.000 2.275 251 E HA 0.433 4.773 4.350 -0.017 0.000 0.270 251 E C -1.699 174.924 176.600 0.038 0.000 0.882 251 E CA -0.998 55.446 56.400 0.074 0.000 0.758 251 E CB 3.050 32.761 29.700 0.018 0.000 1.195 251 E HN 0.465 nan 8.360 nan 0.000 0.419 252 L N 3.530 124.762 121.223 0.014 0.000 2.282 252 L HA 0.450 4.780 4.340 -0.017 0.000 0.288 252 L C -0.775 176.088 176.870 -0.012 0.000 1.033 252 L CA -0.039 54.798 54.840 -0.005 0.000 0.807 252 L CB 0.411 42.467 42.059 -0.006 0.000 1.209 252 L HN 0.443 nan 8.230 nan 0.000 0.423 253 R N 2.393 122.882 120.500 -0.019 0.000 2.905 253 R HA 0.408 4.738 4.340 -0.017 0.000 0.260 253 R C -1.014 175.280 176.300 -0.009 0.000 1.086 253 R CA -1.069 55.023 56.100 -0.013 0.000 0.978 253 R CB 0.888 31.184 30.300 -0.007 0.000 1.215 253 R HN 0.569 nan 8.270 nan 0.000 0.480 254 D N 0.903 121.303 120.400 0.000 0.000 2.354 254 D HA 0.021 4.651 4.640 -0.017 0.000 0.238 254 D C 1.589 177.912 176.300 0.039 0.000 1.250 254 D CA -0.017 53.988 54.000 0.008 0.000 0.911 254 D CB 0.698 41.501 40.800 0.004 0.000 1.163 254 D HN 0.531 nan 8.370 nan 0.000 0.456 255 I N -1.598 119.003 120.570 0.052 0.000 2.614 255 I HA 0.031 4.191 4.170 -0.017 0.000 0.258 255 I C 1.503 177.722 176.117 0.170 0.000 1.189 255 I CA 1.051 62.429 61.300 0.130 0.000 1.462 255 I CB -0.281 37.784 38.000 0.107 0.000 1.092 255 I HN 0.255 nan 8.210 nan 0.000 0.442 256 G N 0.910 109.749 108.800 0.065 0.000 3.233 256 G HA2 0.363 4.313 3.960 -0.017 0.000 0.227 256 G HA3 0.363 4.313 3.960 -0.017 0.000 0.227 256 G C 0.950 175.850 174.900 -0.001 0.000 1.175 256 G CA -0.238 44.867 45.100 0.007 0.000 0.781 256 G HN 0.485 nan 8.290 nan 0.000 0.542 257 L N -1.552 119.700 121.223 0.048 0.000 4.496 257 L HA -0.179 4.151 4.340 -0.017 0.000 0.419 257 L C 1.603 178.463 176.870 -0.017 0.000 1.139 257 L CA -0.022 54.833 54.840 0.024 0.000 0.975 257 L CB -1.927 40.140 42.059 0.014 0.000 2.099 257 L HN 0.360 nan 8.230 nan 0.000 0.818 258 G N 0.020 108.810 108.800 -0.017 0.000 2.588 258 G HA2 0.477 4.427 3.960 -0.017 0.000 0.278 258 G HA3 0.477 4.427 3.960 -0.017 0.000 0.278 258 G C -2.389 172.500 174.900 -0.017 0.000 1.307 258 G CA -0.667 44.419 45.100 -0.023 0.000 1.016 258 G HN 0.033 nan 8.290 nan 0.000 0.503 259 P HA 0.166 nan 4.420 nan 0.000 0.271 259 P C -0.101 177.192 177.300 -0.012 0.000 1.216 259 P CA -0.439 62.652 63.100 -0.015 0.000 0.776 259 P CB 0.628 32.319 31.700 -0.014 0.000 0.881 260 M N 5.517 125.111 119.600 -0.011 0.000 2.252 260 M HA 0.219 4.689 4.480 -0.017 0.000 0.348 260 M C -2.283 174.012 176.300 -0.009 0.000 1.334 260 M CA -1.621 53.673 55.300 -0.010 0.000 1.071 260 M CB -0.670 31.923 32.600 -0.011 0.000 1.763 260 M HN 0.192 nan 8.290 nan 0.000 0.452 261 P HA 0.140 nan 4.420 nan 0.000 0.274 261 P C 0.528 177.824 177.300 -0.008 0.000 1.256 261 P CA -0.331 62.764 63.100 -0.008 0.000 0.795 261 P CB 0.456 32.151 31.700 -0.008 0.000 1.038 262 L N -0.720 120.499 121.223 -0.007 0.000 2.079 262 L HA -0.140 4.190 4.340 -0.017 0.000 0.210 262 L C 0.828 177.694 176.870 -0.007 0.000 1.081 262 L CA 1.664 56.501 54.840 -0.006 0.000 0.752 262 L CB -0.935 41.121 42.059 -0.005 0.000 0.896 262 L HN 0.591 nan 8.230 nan 0.000 0.433 263 N N -1.923 116.772 118.700 -0.007 0.000 2.853 263 N HA 0.708 5.438 4.740 -0.017 0.000 0.258 263 N C -0.321 175.183 175.510 -0.009 0.000 1.444 263 N CA -0.023 53.022 53.050 -0.009 0.000 0.837 263 N CB 1.500 39.982 38.487 -0.007 0.000 1.489 263 N HN 0.051 nan 8.380 nan 0.000 0.529 264 G N -0.884 107.909 108.800 -0.011 0.000 2.396 264 G HA2 0.068 4.018 3.960 -0.017 0.000 0.254 264 G HA3 0.068 4.018 3.960 -0.017 0.000 0.254 264 G C -1.373 173.519 174.900 -0.014 0.000 1.248 264 G CA -0.439 44.655 45.100 -0.011 0.000 1.033 264 G HN 0.799 nan 8.290 nan 0.000 0.502 265 S N -0.024 115.670 115.700 -0.011 0.000 2.554 265 S HA 0.780 5.240 4.470 -0.017 0.000 0.278 265 S C 0.689 175.279 174.600 -0.016 0.000 1.242 265 S CA 0.441 58.632 58.200 -0.015 0.000 1.051 265 S CB 1.299 64.496 63.200 -0.006 0.000 0.986 265 S HN 1.799 nan 8.310 nan 0.000 0.502 266 G N 0.967 109.748 108.800 -0.031 0.000 2.827 266 G HA2 0.721 4.671 3.960 -0.017 0.000 0.296 266 G HA3 0.721 4.671 3.960 -0.017 0.000 0.296 266 G C -1.635 173.216 174.900 -0.081 0.000 1.362 266 G CA -0.793 44.284 45.100 -0.038 0.000 0.809 266 G HN 0.515 nan 8.290 nan 0.000 0.522 267 R N -1.049 119.387 120.500 -0.107 0.000 2.574 267 R HA 0.635 4.965 4.340 -0.017 0.000 0.288 267 R C -1.760 174.463 176.300 -0.129 0.000 1.004 267 R CA -0.652 55.322 56.100 -0.209 0.000 0.895 267 R CB 1.681 31.721 30.300 -0.434 0.000 1.191 267 R HN 0.532 nan 8.270 nan 0.000 0.444 268 L N 5.100 126.257 121.223 -0.110 0.000 2.296 268 L HA 0.636 4.966 4.340 -0.017 0.000 0.286 268 L C -1.719 175.139 176.870 -0.021 0.000 1.023 268 L CA -0.379 54.435 54.840 -0.042 0.000 0.812 268 L CB 1.274 43.316 42.059 -0.027 0.000 1.223 268 L HN 0.618 nan 8.230 nan 0.000 0.421 269 L N 5.844 127.102 121.223 0.059 0.000 2.365 269 L HA 0.782 5.112 4.340 -0.017 0.000 0.273 269 L C -0.585 176.426 176.870 0.236 0.000 1.000 269 L CA -0.579 54.353 54.840 0.154 0.000 0.819 269 L CB 1.951 44.148 42.059 0.230 0.000 1.284 269 L HN 0.418 nan 8.230 nan 0.000 0.418 270 V N 1.579 121.567 119.914 0.123 0.000 2.962 270 V HA 0.986 5.096 4.120 -0.017 0.000 0.313 270 V C -1.202 174.701 176.094 -0.319 0.000 1.099 270 V CA -0.233 62.025 62.300 -0.070 0.000 0.971 270 V CB 2.071 33.864 31.823 -0.050 0.000 1.028 270 V HN 0.924 nan 8.190 nan 0.000 0.430 271 A N 4.191 126.599 122.820 -0.686 0.000 2.486 271 A HA 1.058 5.368 4.320 -0.017 0.000 0.300 271 A C -0.686 176.680 177.584 -0.362 0.000 1.048 271 A CA -0.024 51.682 52.037 -0.553 0.000 0.696 271 A CB 1.920 20.429 19.000 -0.819 0.000 1.278 271 A HN 2.204 nan 8.150 nan 0.000 0.405 272 A N 1.379 124.079 122.820 -0.200 0.000 2.606 272 A HA 0.843 5.153 4.320 -0.017 0.000 0.293 272 A C -0.857 176.676 177.584 -0.086 0.000 1.082 272 A CA -0.710 51.250 52.037 -0.129 0.000 0.685 272 A CB 1.301 20.244 19.000 -0.094 0.000 1.284 272 A HN 0.794 nan 8.150 nan 0.000 0.408 273 R N 0.181 120.643 120.500 -0.064 0.000 2.387 273 R HA 0.601 4.931 4.340 -0.017 0.000 0.314 273 R C -1.700 174.580 176.300 -0.033 0.000 0.958 273 R CA -0.562 55.510 56.100 -0.046 0.000 0.846 273 R CB 1.406 31.682 30.300 -0.040 0.000 1.147 273 R HN 0.446 nan 8.270 nan 0.000 0.447 274 L N 3.082 124.290 121.223 -0.025 0.000 2.318 274 L HA 0.391 4.721 4.340 -0.017 0.000 0.277 274 L C 0.983 177.846 176.870 -0.011 0.000 1.008 274 L CA 0.319 55.150 54.840 -0.015 0.000 0.846 274 L CB 1.455 43.509 42.059 -0.009 0.000 1.220 274 L HN 0.949 nan 8.230 nan 0.000 0.423 275 G N 2.646 111.439 108.800 -0.011 0.000 2.591 275 G HA2 -0.401 3.549 3.960 -0.017 0.000 0.298 275 G HA3 -0.401 3.549 3.960 -0.017 0.000 0.298 275 G C 0.754 175.643 174.900 -0.018 0.000 1.195 275 G CA 0.620 45.715 45.100 -0.009 0.000 0.989 275 G HN 0.720 nan 8.290 nan 0.000 0.551 276 T N -1.990 112.550 114.554 -0.023 0.000 3.105 276 T HA 0.487 4.827 4.350 -0.017 0.000 0.253 276 T C 0.689 175.353 174.700 -0.060 0.000 1.047 276 T CA 1.266 63.341 62.100 -0.042 0.000 0.944 276 T CB 0.195 69.034 68.868 -0.049 0.000 1.016 276 T HN 0.751 nan 8.240 nan 0.000 0.544 277 T N 2.633 117.161 114.554 -0.043 0.000 2.749 277 T HA 0.474 4.814 4.350 -0.017 0.000 0.287 277 T C -0.330 174.346 174.700 -0.039 0.000 0.970 277 T CA -0.656 61.415 62.100 -0.049 0.000 0.980 277 T CB 1.638 70.503 68.868 -0.005 0.000 0.924 277 T HN 0.251 nan 8.240 nan 0.000 0.456 278 R N 3.550 124.021 120.500 -0.048 0.000 2.265 278 R HA 0.581 4.911 4.340 -0.017 0.000 0.319 278 R C -0.962 175.318 176.300 -0.032 0.000 1.006 278 R CA -0.456 55.616 56.100 -0.047 0.000 0.880 278 R CB 0.339 30.607 30.300 -0.053 0.000 1.077 278 R HN 0.573 nan 8.270 nan 0.000 0.454 279 L N 5.747 126.946 121.223 -0.039 0.000 2.342 279 L HA 0.572 4.902 4.340 -0.017 0.000 0.271 279 L C -0.730 176.116 176.870 -0.040 0.000 1.008 279 L CA -1.030 53.795 54.840 -0.024 0.000 0.818 279 L CB 1.784 43.830 42.059 -0.020 0.000 1.296 279 L HN 0.482 nan 8.230 nan 0.000 0.427 280 L N 1.256 122.475 121.223 -0.006 0.000 2.354 280 L HA 0.714 5.044 4.340 -0.017 0.000 0.264 280 L C -1.213 175.672 176.870 0.026 0.000 1.008 280 L CA -0.633 54.210 54.840 0.004 0.000 0.819 280 L CB 2.285 44.386 42.059 0.071 0.000 1.339 280 L HN 0.507 nan 8.230 nan 0.000 0.420 281 D N 0.563 120.980 120.400 0.028 0.000 2.599 281 D HA 0.489 5.119 4.640 -0.017 0.000 0.252 281 D C -1.794 174.536 176.300 0.050 0.000 1.232 281 D CA -0.292 53.732 54.000 0.040 0.000 0.819 281 D CB 2.831 43.640 40.800 0.015 0.000 1.401 281 D HN 0.739 nan 8.370 nan 0.000 0.429 282 N N 0.159 118.879 118.700 0.034 0.000 2.823 282 N HA 0.648 5.378 4.740 -0.017 0.000 0.251 282 N C -1.725 173.751 175.510 -0.056 0.000 1.392 282 N CA -0.764 52.278 53.050 -0.014 0.000 0.864 282 N CB 1.750 40.218 38.487 -0.032 0.000 1.481 282 N HN 0.397 nan 8.380 nan 0.000 0.508 283 I N -0.310 120.193 120.570 -0.110 0.000 2.841 283 I HA 0.692 4.852 4.170 -0.017 0.000 0.298 283 I C -0.907 175.119 176.117 -0.152 0.000 1.304 283 I CA -1.084 60.154 61.300 -0.102 0.000 1.019 283 I CB 2.067 40.038 38.000 -0.050 0.000 1.282 283 I HN 0.974 nan 8.210 nan 0.000 0.432 284 A N 7.166 129.910 122.820 -0.127 0.000 2.511 284 A HA 0.525 4.835 4.320 -0.017 0.000 0.242 284 A C -0.662 176.864 177.584 -0.097 0.000 1.069 284 A CA 0.230 52.198 52.037 -0.115 0.000 0.763 284 A CB 0.007 18.967 19.000 -0.068 0.000 1.001 284 A HN 0.471 nan 8.150 nan 0.000 0.498 285 I N 1.846 122.363 120.570 -0.089 0.000 2.582 285 I HA 0.380 4.540 4.170 -0.017 0.000 0.292 285 I C -0.590 175.489 176.117 -0.062 0.000 1.066 285 I CA -0.471 60.782 61.300 -0.078 0.000 1.053 285 I CB 1.981 39.941 38.000 -0.065 0.000 1.241 285 I HN 0.601 nan 8.210 nan 0.000 0.421 286 E N 5.604 125.766 120.200 -0.063 0.000 2.155 286 E HA 0.401 4.741 4.350 -0.017 0.000 0.264 286 E C -0.646 175.931 176.600 -0.039 0.000 0.886 286 E CA -0.771 55.601 56.400 -0.046 0.000 0.752 286 E CB 2.687 32.360 29.700 -0.045 0.000 1.133 286 E HN 0.272 nan 8.360 nan 0.000 0.414 287 I N 2.530 123.084 120.570 -0.028 0.000 2.322 287 I HA 0.327 4.487 4.170 -0.017 0.000 0.292 287 I C 1.092 177.199 176.117 -0.016 0.000 1.060 287 I CA 0.702 61.989 61.300 -0.022 0.000 1.309 287 I CB -0.250 37.739 38.000 -0.017 0.000 1.415 287 I HN 0.662 nan 8.210 nan 0.000 0.492 288 G N 0.000 108.791 108.800 -0.015 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925