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 3iod_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPX XXXXXXXXXX XXXXPDDDLA 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 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 I N 2.847 123.402 120.570 -0.025 0.000 2.775 3 I HA 0.158 4.318 4.170 -0.016 0.000 0.290 3 I C -1.604 174.500 176.117 -0.021 0.000 1.203 3 I CA -0.721 60.554 61.300 -0.042 0.000 1.433 3 I CB 0.383 38.352 38.000 -0.051 0.000 1.354 3 I HN 0.461 nan 8.210 nan 0.000 0.579 4 P HA 0.049 nan 4.420 nan 0.000 0.268 4 P C -0.648 176.697 177.300 0.074 0.000 1.208 4 P CA -0.365 62.753 63.100 0.029 0.000 0.777 4 P CB 0.427 32.134 31.700 0.012 0.000 0.875 5 A N 2.317 125.193 122.820 0.093 0.000 2.546 5 A HA 0.247 4.557 4.320 -0.016 0.000 0.243 5 A C -0.497 177.113 177.584 0.043 0.000 1.063 5 A CA 0.473 52.512 52.037 0.003 0.000 0.757 5 A CB -0.980 17.986 19.000 -0.056 0.000 0.991 5 A HN 0.499 nan 8.150 nan 0.000 0.503 6 F N 4.287 124.095 119.950 -0.236 0.000 2.536 6 F HA 0.427 4.945 4.527 -0.015 0.000 0.322 6 F C -0.608 175.024 175.800 -0.280 0.000 1.144 6 F CA -0.680 57.211 58.000 -0.181 0.000 0.924 6 F CB 1.428 40.421 39.000 -0.012 0.000 1.181 6 F HN 0.636 nan 8.300 nan 0.000 0.438 7 H N 6.280 124.982 119.070 -0.615 0.000 2.641 7 H HA 0.311 4.858 4.556 -0.015 0.000 0.295 7 H C -2.542 172.274 175.328 -0.854 0.000 1.070 7 H CA -2.216 53.506 56.048 -0.543 0.000 1.257 7 H CB 0.779 30.370 29.762 -0.284 0.000 1.393 7 H HN 0.349 nan 8.280 nan 0.000 0.464 8 P HA -0.016 nan 4.420 nan 0.000 0.265 8 P C 1.148 178.343 177.300 -0.175 0.000 1.187 8 P CA 1.031 63.917 63.100 -0.357 0.000 0.766 8 P CB 0.589 32.258 31.700 -0.051 0.000 0.820 9 G N 1.137 109.882 108.800 -0.090 0.000 2.189 9 G HA2 -0.256 3.694 3.960 -0.016 0.000 0.267 9 G HA3 -0.256 3.694 3.960 -0.016 0.000 0.267 9 G C -0.032 174.834 174.900 -0.056 0.000 0.975 9 G CA 0.028 45.103 45.100 -0.042 0.000 0.644 9 G HN 0.577 nan 8.290 nan 0.000 0.537 10 E N -1.038 119.104 120.200 -0.097 0.000 2.235 10 E HA 0.617 4.958 4.350 -0.016 0.000 0.265 10 E C -0.474 176.098 176.600 -0.046 0.000 0.940 10 E CA -1.256 55.102 56.400 -0.070 0.000 0.819 10 E CB 1.872 31.527 29.700 -0.076 0.000 1.206 10 E HN 0.129 nan 8.360 nan 0.000 0.409 11 L N 2.726 123.935 121.223 -0.023 0.000 2.385 11 L HA 0.142 4.473 4.340 -0.016 0.000 0.281 11 L C -0.775 176.079 176.870 -0.026 0.000 1.106 11 L CA 0.210 55.049 54.840 -0.001 0.000 0.856 11 L CB -0.156 41.902 42.059 -0.002 0.000 1.186 11 L HN 0.356 nan 8.230 nan 0.000 0.453 12 N N 4.857 123.551 118.700 -0.011 0.000 2.437 12 N HA 0.285 5.015 4.740 -0.016 0.000 0.259 12 N C -1.175 174.157 175.510 -0.297 0.000 0.983 12 N CA -0.461 52.501 53.050 -0.145 0.000 0.937 12 N CB 2.030 40.521 38.487 0.006 0.000 1.122 12 N HN 0.324 nan 8.380 nan 0.000 0.499 13 V N 3.697 123.377 119.914 -0.389 0.000 2.394 13 V HA 0.367 4.477 4.120 -0.016 0.000 0.282 13 V C -0.888 174.947 176.094 -0.431 0.000 1.031 13 V CA -0.514 61.627 62.300 -0.265 0.000 0.881 13 V CB 0.082 31.846 31.823 -0.099 0.000 0.982 13 V HN 0.480 nan 8.190 nan 0.000 0.451 14 Y N 1.953 122.344 120.300 0.153 0.000 2.376 14 Y HA 0.429 4.970 4.550 -0.014 0.000 0.340 14 Y C 1.071 177.124 175.900 0.255 0.000 0.965 14 Y CA -0.620 57.582 58.100 0.171 0.000 1.078 14 Y CB 2.384 40.927 38.460 0.139 0.000 1.193 14 Y HN 0.508 nan 8.280 nan 0.000 0.452 15 S N 1.047 116.937 115.700 0.318 0.000 2.497 15 S HA 0.265 4.725 4.470 -0.016 0.000 0.218 15 S C 0.695 175.460 174.600 0.275 0.000 1.023 15 S CA 0.050 58.380 58.200 0.217 0.000 0.913 15 S CB 0.292 63.553 63.200 0.101 0.000 0.800 15 S HN 0.675 nan 8.310 nan 0.000 0.505 16 A N 2.683 125.668 122.820 0.275 0.000 2.354 16 A HA 0.510 4.820 4.320 -0.016 0.000 0.281 16 A C -1.662 176.050 177.584 0.213 0.000 1.174 16 A CA -1.422 50.732 52.037 0.195 0.000 0.828 16 A CB 0.242 19.308 19.000 0.111 0.000 1.099 16 A HN 0.064 nan 8.150 nan 0.000 0.516 17 P HA -0.185 nan 4.420 nan 0.000 0.216 17 P C 1.790 178.992 177.300 -0.164 0.000 1.153 17 P CA 2.094 65.198 63.100 0.007 0.000 0.858 17 P CB 0.178 31.910 31.700 0.053 0.000 0.789 18 G N -0.407 108.340 108.800 -0.089 0.000 2.442 18 G HA2 -0.273 3.677 3.960 -0.016 0.000 0.219 18 G HA3 -0.273 3.677 3.960 -0.016 0.000 0.219 18 G C 1.253 176.055 174.900 -0.163 0.000 1.141 18 G CA 1.086 46.117 45.100 -0.114 0.000 0.763 18 G HN 0.189 nan 8.290 nan 0.000 0.554 19 D N -0.223 120.090 120.400 -0.146 0.000 2.084 19 D HA -0.087 4.543 4.640 -0.016 0.000 0.196 19 D C 2.593 178.601 176.300 -0.486 0.000 0.985 19 D CA 0.830 54.695 54.000 -0.225 0.000 0.826 19 D CB -0.672 40.094 40.800 -0.057 0.000 0.978 19 D HN 0.123 nan 8.370 nan 0.000 0.456 20 V N 0.637 120.247 119.914 -0.507 0.000 2.515 20 V HA -0.168 3.942 4.120 -0.016 0.000 0.250 20 V C 2.145 177.936 176.094 -0.505 0.000 1.058 20 V CA 1.903 63.818 62.300 -0.641 0.000 1.064 20 V CB -0.433 30.958 31.823 -0.720 0.000 0.675 20 V HN 0.184 nan 8.190 nan 0.000 0.461 21 A N -0.366 122.204 122.820 -0.418 0.000 1.877 21 A HA -0.244 4.066 4.320 -0.016 0.000 0.216 21 A C 1.982 179.408 177.584 -0.262 0.000 1.186 21 A CA 2.113 53.968 52.037 -0.304 0.000 0.620 21 A CB -0.743 18.116 19.000 -0.235 0.000 0.822 21 A HN 0.592 nan 8.150 nan 0.000 0.443 22 D N -0.391 119.853 120.400 -0.259 0.000 2.097 22 D HA -0.090 4.540 4.640 -0.016 0.000 0.195 22 D C 2.102 178.254 176.300 -0.247 0.000 0.989 22 D CA 1.469 55.340 54.000 -0.214 0.000 0.827 22 D CB -0.431 40.261 40.800 -0.179 0.000 0.966 22 D HN 0.209 nan 8.370 nan 0.000 0.456 23 V N 0.584 120.288 119.914 -0.350 0.000 2.358 23 V HA -0.195 3.915 4.120 -0.016 0.000 0.246 23 V C 2.573 178.448 176.094 -0.365 0.000 1.047 23 V CA 1.746 63.815 62.300 -0.385 0.000 1.035 23 V CB -0.526 30.963 31.823 -0.557 0.000 0.658 23 V HN 0.187 nan 8.190 nan 0.000 0.452 24 S N -0.206 115.291 115.700 -0.338 0.000 2.356 24 S HA -0.269 4.191 4.470 -0.016 0.000 0.223 24 S C 2.247 176.722 174.600 -0.208 0.000 1.032 24 S CA 1.993 60.033 58.200 -0.267 0.000 1.005 24 S CB -0.331 62.728 63.200 -0.235 0.000 0.867 24 S HN 0.547 nan 8.310 nan 0.000 0.449 25 R N 0.461 120.848 120.500 -0.189 0.000 2.073 25 R HA -0.069 4.261 4.340 -0.016 0.000 0.234 25 R C 2.438 178.659 176.300 -0.132 0.000 1.134 25 R CA 1.501 57.516 56.100 -0.142 0.000 0.952 25 R CB -0.794 29.429 30.300 -0.128 0.000 0.850 25 R HN 0.478 nan 8.270 nan 0.000 0.433 26 A N 1.136 123.865 122.820 -0.151 0.000 1.908 26 A HA -0.145 4.165 4.320 -0.016 0.000 0.218 26 A C 2.249 179.751 177.584 -0.138 0.000 1.181 26 A CA 1.287 53.246 52.037 -0.130 0.000 0.627 26 A CB -0.572 18.349 19.000 -0.131 0.000 0.818 26 A HN 0.360 nan 8.150 nan 0.000 0.445 27 L N -1.395 119.705 121.223 -0.204 0.000 2.046 27 L HA -0.158 4.173 4.340 -0.016 0.000 0.208 27 L C 2.817 179.610 176.870 -0.128 0.000 1.077 27 L CA 1.703 56.419 54.840 -0.207 0.000 0.747 27 L CB -0.421 41.435 42.059 -0.339 0.000 0.896 27 L HN 0.435 nan 8.230 nan 0.000 0.432 28 R N 0.380 120.809 120.500 -0.119 0.000 2.120 28 R HA -0.141 4.189 4.340 -0.016 0.000 0.234 28 R C 2.251 178.516 176.300 -0.059 0.000 1.123 28 R CA 1.085 57.138 56.100 -0.079 0.000 0.975 28 R CB -0.123 30.132 30.300 -0.074 0.000 0.866 28 R HN 0.325 nan 8.270 nan 0.000 0.446 29 L N 0.115 121.300 121.223 -0.064 0.000 2.275 29 L HA -0.093 4.237 4.340 -0.016 0.000 0.215 29 L C 2.028 178.877 176.870 -0.035 0.000 1.119 29 L CA 1.529 56.341 54.840 -0.047 0.000 0.790 29 L CB -0.329 41.701 42.059 -0.049 0.000 0.919 29 L HN 0.378 nan 8.230 nan 0.000 0.443 30 T N -3.754 110.778 114.554 -0.038 0.000 3.129 30 T HA 0.233 4.574 4.350 -0.016 0.000 0.251 30 T C 1.272 175.965 174.700 -0.012 0.000 1.117 30 T CA 0.384 62.472 62.100 -0.020 0.000 1.034 30 T CB 0.369 69.228 68.868 -0.014 0.000 0.968 30 T HN 0.438 nan 8.240 nan 0.000 0.526 31 G N 1.650 110.439 108.800 -0.018 0.000 2.140 31 G HA2 -0.174 3.776 3.960 -0.016 0.000 0.211 31 G HA3 -0.174 3.776 3.960 -0.016 0.000 0.211 31 G C -0.069 174.827 174.900 -0.007 0.000 1.013 31 G CA -0.652 44.443 45.100 -0.009 0.000 0.705 31 G HN 0.561 nan 8.290 nan 0.000 0.508 32 R N -0.434 120.055 120.500 -0.020 0.000 2.573 32 R HA 0.671 5.001 4.340 -0.016 0.000 0.272 32 R C 0.101 176.390 176.300 -0.018 0.000 1.009 32 R CA -0.797 55.293 56.100 -0.017 0.000 1.059 32 R CB 0.723 31.001 30.300 -0.037 0.000 1.112 32 R HN 0.148 nan 8.270 nan 0.000 0.517 33 R N 0.978 121.476 120.500 -0.003 0.000 2.343 33 R HA 0.337 4.667 4.340 -0.016 0.000 0.320 33 R C -0.650 175.656 176.300 0.009 0.000 0.956 33 R CA -0.907 55.196 56.100 0.005 0.000 0.836 33 R CB 1.527 31.841 30.300 0.024 0.000 1.151 33 R HN 0.271 nan 8.270 nan 0.000 0.450 34 V N 5.309 125.221 119.914 -0.003 0.000 2.488 34 V HA 0.273 4.383 4.120 -0.016 0.000 0.277 34 V C 0.493 176.614 176.094 0.046 0.000 1.046 34 V CA -0.066 62.230 62.300 -0.006 0.000 0.986 34 V CB 1.053 32.850 31.823 -0.044 0.000 0.989 34 V HN 0.511 nan 8.190 nan 0.000 0.475 35 M N 6.141 125.784 119.600 0.072 0.000 2.294 35 M HA 0.498 4.968 4.480 -0.016 0.000 0.335 35 M C -0.910 175.468 176.300 0.131 0.000 1.079 35 M CA -0.786 54.617 55.300 0.171 0.000 0.982 35 M CB 1.524 34.215 32.600 0.152 0.000 1.651 35 M HN 0.480 nan 8.290 nan 0.000 0.437 36 L N 4.356 125.687 121.223 0.180 0.000 2.296 36 L HA 0.646 4.976 4.340 -0.016 0.000 0.286 36 L C -1.093 175.848 176.870 0.119 0.000 1.023 36 L CA -0.377 54.527 54.840 0.108 0.000 0.812 36 L CB 1.543 43.640 42.059 0.064 0.000 1.223 36 L HN 0.478 nan 8.230 nan 0.000 0.421 37 V N 7.046 126.984 119.914 0.041 0.000 2.289 37 V HA 0.398 4.508 4.120 -0.016 0.000 0.272 37 V C -2.251 173.822 176.094 -0.034 0.000 1.026 37 V CA -1.383 60.906 62.300 -0.018 0.000 0.807 37 V CB 1.140 32.943 31.823 -0.034 0.000 1.044 37 V HN 0.709 nan 8.190 nan 0.000 0.443 38 P HA 0.329 nan 4.420 nan 0.000 0.271 38 P C -0.044 177.277 177.300 0.035 0.000 1.220 38 P CA 0.373 63.474 63.100 0.002 0.000 0.768 38 P CB 0.808 32.524 31.700 0.027 0.000 0.848 39 T N -0.354 114.231 114.554 0.051 0.000 2.841 39 T HA 0.560 4.900 4.350 -0.016 0.000 0.296 39 T C 0.193 174.899 174.700 0.009 0.000 1.166 39 T CA -0.824 61.275 62.100 -0.001 0.000 1.007 39 T CB 1.104 69.884 68.868 -0.148 0.000 1.253 39 T HN 0.150 nan 8.240 nan 0.000 0.511 40 M N 1.422 120.994 119.600 -0.047 0.000 2.576 40 M HA 0.400 4.870 4.480 -0.016 0.000 0.322 40 M C 1.162 177.407 176.300 -0.092 0.000 1.184 40 M CA 0.019 55.297 55.300 -0.037 0.000 0.967 40 M CB -0.025 32.574 32.600 -0.000 0.000 1.372 40 M HN 1.246 nan 8.290 nan 0.000 0.509 41 G N 1.387 110.094 108.800 -0.155 0.000 2.645 41 G HA2 -0.123 3.827 3.960 -0.016 0.000 0.239 41 G HA3 -0.123 3.827 3.960 -0.016 0.000 0.239 41 G C 0.231 175.013 174.900 -0.197 0.000 1.331 41 G CA -0.105 44.900 45.100 -0.158 0.000 0.890 41 G HN 1.152 nan 8.290 nan 0.000 0.572 42 A N -1.968 120.789 122.820 -0.106 0.000 2.466 42 A HA -0.041 4.269 4.320 -0.016 0.000 0.295 42 A C 0.755 178.286 177.584 -0.088 0.000 1.465 42 A CA 1.757 53.763 52.037 -0.051 0.000 0.744 42 A CB -1.931 17.076 19.000 0.011 0.000 1.098 42 A HN 1.810 nan 8.150 nan 0.000 0.402 43 L N 1.232 122.377 121.223 -0.130 0.000 2.416 43 L HA 0.548 4.878 4.340 -0.016 0.000 0.272 43 L C 0.929 177.869 176.870 0.118 0.000 1.161 43 L CA 0.000 54.763 54.840 -0.129 0.000 0.845 43 L CB 0.349 42.344 42.059 -0.107 0.000 1.119 43 L HN 0.841 nan 8.230 nan 0.000 0.464 44 H N -0.467 118.862 119.070 0.432 0.000 3.024 44 H HA 0.373 4.920 4.556 -0.016 0.000 0.305 44 H C 0.227 175.623 175.328 0.112 0.000 1.506 44 H CA -0.951 55.207 56.048 0.183 0.000 1.324 44 H CB 0.480 30.304 29.762 0.104 0.000 1.925 44 H HN 0.306 nan 8.280 nan 0.000 0.661 45 E N 0.266 120.653 120.200 0.311 0.000 2.209 45 E HA -0.099 4.241 4.350 -0.016 0.000 0.196 45 E C 2.099 178.791 176.600 0.154 0.000 0.993 45 E CA 1.251 57.751 56.400 0.166 0.000 0.819 45 E CB -0.709 29.047 29.700 0.094 0.000 0.745 45 E HN 0.861 nan 8.360 nan 0.000 0.477 46 G N 0.456 109.431 108.800 0.292 0.000 2.421 46 G HA2 -0.270 3.680 3.960 -0.016 0.000 0.216 46 G HA3 -0.270 3.680 3.960 -0.016 0.000 0.216 46 G C 1.219 176.060 174.900 -0.097 0.000 1.171 46 G CA 1.092 46.240 45.100 0.080 0.000 0.775 46 G HN 0.387 nan 8.290 nan 0.000 0.543 47 H N 0.111 119.160 119.070 -0.034 0.000 2.423 47 H HA 0.141 4.687 4.556 -0.016 0.000 0.297 47 H C 2.554 177.862 175.328 -0.034 0.000 1.075 47 H CA 0.784 56.786 56.048 -0.076 0.000 1.342 47 H CB -0.077 29.582 29.762 -0.172 0.000 1.395 47 H HN 0.232 nan 8.280 nan 0.000 0.530 48 L N 0.110 121.387 121.223 0.091 0.000 2.141 48 L HA -0.111 4.219 4.340 -0.016 0.000 0.209 48 L C 2.694 179.576 176.870 0.020 0.000 1.094 48 L CA 0.734 55.603 54.840 0.048 0.000 0.763 48 L CB -0.518 41.571 42.059 0.049 0.000 0.908 48 L HN 0.365 nan 8.230 nan 0.000 0.437 49 A N 0.428 123.266 122.820 0.030 0.000 1.972 49 A HA -0.129 4.181 4.320 -0.016 0.000 0.219 49 A C 2.260 179.846 177.584 0.004 0.000 1.169 49 A CA 1.223 53.273 52.037 0.022 0.000 0.635 49 A CB -0.512 18.512 19.000 0.040 0.000 0.810 49 A HN 0.368 nan 8.150 nan 0.000 0.446 50 L N -0.782 120.448 121.223 0.011 0.000 2.027 50 L HA -0.137 4.193 4.340 -0.016 0.000 0.206 50 L C 2.495 179.257 176.870 -0.181 0.000 1.074 50 L CA 1.039 55.869 54.840 -0.017 0.000 0.745 50 L CB -0.839 41.245 42.059 0.042 0.000 0.898 50 L HN 0.216 nan 8.230 nan 0.000 0.433 51 V N 0.175 120.018 119.914 -0.118 0.000 2.287 51 V HA -0.288 3.822 4.120 -0.016 0.000 0.248 51 V C 2.666 178.651 176.094 -0.182 0.000 1.053 51 V CA 1.834 64.042 62.300 -0.153 0.000 1.027 51 V CB -0.633 31.151 31.823 -0.064 0.000 0.646 51 V HN 0.412 nan 8.190 nan 0.000 0.447 52 R N -0.056 120.375 120.500 -0.114 0.000 2.115 52 R HA -0.076 4.254 4.340 -0.016 0.000 0.230 52 R C 2.402 178.628 176.300 -0.124 0.000 1.111 52 R CA 1.342 57.388 56.100 -0.089 0.000 0.976 52 R CB -0.543 29.735 30.300 -0.037 0.000 0.870 52 R HN 0.546 nan 8.270 nan 0.000 0.445 53 A N 1.186 123.906 122.820 -0.167 0.000 1.898 53 A HA -0.085 4.225 4.320 -0.016 0.000 0.216 53 A C 2.349 179.707 177.584 -0.376 0.000 1.181 53 A CA 1.604 53.548 52.037 -0.155 0.000 0.620 53 A CB -0.591 18.399 19.000 -0.016 0.000 0.819 53 A HN 0.381 nan 8.150 nan 0.000 0.442 54 A N -0.276 122.037 122.820 -0.844 0.000 1.898 54 A HA -0.130 4.181 4.320 -0.016 0.000 0.216 54 A C 2.109 179.517 177.584 -0.293 0.000 1.181 54 A CA 1.678 53.169 52.037 -0.911 0.000 0.620 54 A CB -0.400 18.026 19.000 -0.957 0.000 0.819 54 A HN 0.497 nan 8.150 nan 0.000 0.442 55 K N -0.300 119.974 120.400 -0.210 0.000 2.147 55 K HA -0.161 4.149 4.320 -0.016 0.000 0.205 55 K C 2.057 178.629 176.600 -0.047 0.000 1.049 55 K CA 1.467 57.698 56.287 -0.093 0.000 0.936 55 K CB -0.173 32.286 32.500 -0.069 0.000 0.722 55 K HN 0.702 nan 8.250 nan 0.000 0.446 56 R N 0.610 121.085 120.500 -0.043 0.000 2.307 56 R HA 0.054 4.384 4.340 -0.016 0.000 0.199 56 R C 0.243 176.555 176.300 0.021 0.000 1.000 56 R CA 0.123 56.221 56.100 -0.003 0.000 1.023 56 R CB -0.301 30.003 30.300 0.006 0.000 0.908 56 R HN -0.170 nan 8.270 nan 0.000 0.473 57 V N 4.125 124.058 119.914 0.031 0.000 2.485 57 V HA 0.106 4.216 4.120 -0.016 0.000 0.287 57 V C -1.982 174.136 176.094 0.039 0.000 1.022 57 V CA -1.449 60.885 62.300 0.057 0.000 1.067 57 V CB 0.792 32.675 31.823 0.100 0.000 0.967 57 V HN 0.155 nan 8.190 nan 0.000 0.479 58 P HA 0.194 nan 4.420 nan 0.000 0.263 58 P C 0.932 178.248 177.300 0.027 0.000 1.195 58 P CA 1.306 64.423 63.100 0.028 0.000 0.762 58 P CB 0.526 32.241 31.700 0.025 0.000 0.799 59 G N 2.070 110.885 108.800 0.025 0.000 2.176 59 G HA2 -0.252 3.699 3.960 -0.016 0.000 0.253 59 G HA3 -0.252 3.699 3.960 -0.016 0.000 0.253 59 G C 0.320 175.236 174.900 0.025 0.000 0.979 59 G CA 0.186 45.300 45.100 0.024 0.000 0.641 59 G HN 0.775 nan 8.290 nan 0.000 0.530 60 S N -0.924 114.793 115.700 0.027 0.000 2.558 60 S HA 0.493 4.953 4.470 -0.016 0.000 0.288 60 S C 0.289 174.906 174.600 0.027 0.000 1.318 60 S CA 0.151 58.367 58.200 0.026 0.000 1.056 60 S CB 2.340 65.549 63.200 0.016 0.000 0.853 60 S HN 1.672 nan 8.310 nan 0.000 0.505 61 V N 3.922 123.848 119.914 0.020 0.000 2.495 61 V HA 0.582 4.692 4.120 -0.016 0.000 0.298 61 V C -0.705 175.402 176.094 0.022 0.000 1.031 61 V CA -0.759 61.559 62.300 0.030 0.000 0.871 61 V CB 1.780 33.600 31.823 -0.005 0.000 0.988 61 V HN 0.900 nan 8.190 nan 0.000 0.432 62 V N 7.281 127.216 119.914 0.035 0.000 2.370 62 V HA 0.459 4.569 4.120 -0.016 0.000 0.279 62 V C -0.130 175.990 176.094 0.044 0.000 1.029 62 V CA -0.447 61.861 62.300 0.013 0.000 0.870 62 V CB 1.585 33.393 31.823 -0.025 0.000 0.984 62 V HN 0.658 nan 8.190 nan 0.000 0.451 63 V N 6.047 125.986 119.914 0.041 0.000 2.357 63 V HA 0.404 4.514 4.120 -0.016 0.000 0.284 63 V C -0.117 176.022 176.094 0.076 0.000 1.018 63 V CA -0.532 61.811 62.300 0.072 0.000 0.841 63 V CB 1.778 33.628 31.823 0.045 0.000 0.991 63 V HN 0.609 nan 8.190 nan 0.000 0.437 64 V N 4.867 124.836 119.914 0.092 0.000 2.370 64 V HA 0.456 4.566 4.120 -0.016 0.000 0.283 64 V C 0.428 176.597 176.094 0.125 0.000 1.023 64 V CA -0.365 61.980 62.300 0.074 0.000 0.857 64 V CB 1.955 33.800 31.823 0.037 0.000 0.985 64 V HN 0.989 nan 8.190 nan 0.000 0.443 65 S N 5.868 121.648 115.700 0.134 0.000 2.585 65 S HA 0.788 5.248 4.470 -0.016 0.000 0.277 65 S C -0.633 174.008 174.600 0.068 0.000 1.241 65 S CA -0.653 57.640 58.200 0.155 0.000 1.041 65 S CB 1.406 64.743 63.200 0.228 0.000 0.987 65 S HN 0.505 nan 8.310 nan 0.000 0.512 66 I N 2.843 123.427 120.570 0.024 0.000 2.439 66 I HA 0.547 4.707 4.170 -0.016 0.000 0.283 66 I C -1.378 174.794 176.117 0.091 0.000 1.023 66 I CA -0.419 60.896 61.300 0.024 0.000 1.100 66 I CB 1.359 39.354 38.000 -0.008 0.000 1.238 66 I HN 0.709 nan 8.210 nan 0.000 0.445 67 F N 6.753 126.658 119.950 -0.075 0.000 2.622 67 F HA 0.490 5.010 4.527 -0.013 0.000 0.318 67 F C -1.496 174.303 175.800 -0.002 0.000 1.135 67 F CA -0.704 57.259 58.000 -0.062 0.000 1.015 67 F CB 1.461 40.409 39.000 -0.086 0.000 1.275 67 F HN -0.009 nan 8.300 nan 0.000 0.457 68 V N 4.839 124.318 119.914 -0.725 0.000 2.364 68 V HA 0.275 4.385 4.120 -0.016 0.000 0.272 68 V C -0.048 175.448 176.094 -0.996 0.000 1.036 68 V CA -0.819 61.122 62.300 -0.598 0.000 0.880 68 V CB 1.045 32.670 31.823 -0.331 0.000 0.991 68 V HN 0.704 nan 8.190 nan 0.000 0.460 69 N N 6.956 125.332 118.700 -0.540 0.000 2.452 69 N HA 0.287 5.017 4.740 -0.016 0.000 0.266 69 N C -1.555 173.829 175.510 -0.211 0.000 1.175 69 N CA -0.816 52.070 53.050 -0.273 0.000 0.945 69 N CB 0.691 39.189 38.487 0.019 0.000 1.063 69 N HN 0.562 nan 8.380 nan 0.000 0.472 87 D N 0.775 121.172 120.400 -0.006 0.000 2.144 87 D HA -0.142 4.488 4.640 -0.016 0.000 0.199 87 D C 1.433 177.729 176.300 -0.006 0.000 0.984 87 D CA 1.793 55.789 54.000 -0.006 0.000 0.834 87 D CB -0.203 40.594 40.800 -0.005 0.000 0.955 87 D HN 0.484 nan 8.370 nan 0.000 0.465 88 D N 0.497 120.894 120.400 -0.005 0.000 2.117 88 D HA -0.150 4.481 4.640 -0.016 0.000 0.197 88 D C 1.390 177.687 176.300 -0.005 0.000 0.987 88 D CA 1.145 55.143 54.000 -0.003 0.000 0.829 88 D CB 0.144 40.944 40.800 -0.000 0.000 0.961 88 D HN -0.087 nan 8.370 nan 0.000 0.460 89 D N -0.140 120.253 120.400 -0.012 0.000 2.097 89 D HA -0.123 4.507 4.640 -0.016 0.000 0.195 89 D C 2.287 178.578 176.300 -0.014 0.000 0.989 89 D CA 0.642 54.629 54.000 -0.022 0.000 0.827 89 D CB -0.309 40.469 40.800 -0.037 0.000 0.966 89 D HN 0.329 nan 8.370 nan 0.000 0.456 90 L N 0.661 121.878 121.223 -0.011 0.000 2.046 90 L HA -0.143 4.187 4.340 -0.016 0.000 0.208 90 L C 2.571 179.437 176.870 -0.005 0.000 1.077 90 L CA 1.060 55.896 54.840 -0.006 0.000 0.747 90 L CB -0.491 41.564 42.059 -0.007 0.000 0.896 90 L HN -0.023 nan 8.230 nan 0.000 0.432 91 A N -0.340 122.477 122.820 -0.005 0.000 1.908 91 A HA -0.262 4.048 4.320 -0.016 0.000 0.218 91 A C 2.235 179.818 177.584 -0.001 0.000 1.181 91 A CA 1.656 53.691 52.037 -0.004 0.000 0.627 91 A CB -0.478 18.520 19.000 -0.003 0.000 0.818 91 A HN 0.488 nan 8.150 nan 0.000 0.445 92 Q N -0.560 119.240 119.800 0.001 0.000 2.084 92 Q HA -0.093 4.238 4.340 -0.016 0.000 0.202 92 Q C 2.119 178.122 176.000 0.004 0.000 0.978 92 Q CA 1.404 57.210 55.803 0.006 0.000 0.844 92 Q CB -0.317 28.427 28.738 0.010 0.000 0.898 92 Q HN 0.704 nan 8.270 nan 0.000 0.426 93 L N -0.043 121.181 121.223 0.001 0.000 2.056 93 L HA -0.172 4.158 4.340 -0.016 0.000 0.207 93 L C 2.616 179.489 176.870 0.005 0.000 1.078 93 L CA 1.032 55.874 54.840 0.004 0.000 0.749 93 L CB -0.418 41.645 42.059 0.007 0.000 0.901 93 L HN 0.165 nan 8.230 nan 0.000 0.433 94 R N 0.205 120.706 120.500 0.002 0.000 2.096 94 R HA -0.207 4.124 4.340 -0.016 0.000 0.240 94 R C 2.331 178.630 176.300 -0.001 0.000 1.139 94 R CA 1.694 57.794 56.100 -0.001 0.000 0.952 94 R CB -0.321 29.975 30.300 -0.007 0.000 0.854 94 R HN 0.380 nan 8.270 nan 0.000 0.436 95 A N 0.439 123.259 122.820 -0.000 0.000 2.015 95 A HA -0.104 4.207 4.320 -0.016 0.000 0.219 95 A C 1.587 179.172 177.584 0.001 0.000 1.163 95 A CA 1.181 53.218 52.037 0.000 0.000 0.646 95 A CB -0.123 18.878 19.000 0.002 0.000 0.806 95 A HN 0.247 nan 8.150 nan 0.000 0.448 96 E N -1.137 119.064 120.200 0.002 0.000 2.478 96 E HA 0.145 4.485 4.350 -0.016 0.000 0.194 96 E C 1.209 177.808 176.600 -0.001 0.000 1.045 96 E CA 0.650 57.049 56.400 -0.001 0.000 0.868 96 E CB -0.206 29.492 29.700 -0.003 0.000 0.885 96 E HN 0.764 nan 8.360 nan 0.000 0.505 97 G N 1.189 109.991 108.800 0.003 0.000 2.147 97 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.244 97 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.244 97 G C 0.368 175.279 174.900 0.019 0.000 1.005 97 G CA 0.365 45.470 45.100 0.008 0.000 0.713 97 G HN 0.169 nan 8.290 nan 0.000 0.515 98 V N 0.145 120.071 119.914 0.020 0.000 2.572 98 V HA 0.236 4.346 4.120 -0.016 0.000 0.291 98 V C 1.389 177.523 176.094 0.067 0.000 1.039 98 V CA 0.875 63.197 62.300 0.037 0.000 1.055 98 V CB 1.415 33.254 31.823 0.028 0.000 0.969 98 V HN 0.533 nan 8.190 nan 0.000 0.482 99 E N 3.924 124.195 120.200 0.118 0.000 2.415 99 E HA 0.282 4.622 4.350 -0.016 0.000 0.197 99 E C -0.235 176.529 176.600 0.273 0.000 1.007 99 E CA 0.392 56.907 56.400 0.193 0.000 0.890 99 E CB 0.533 30.424 29.700 0.318 0.000 0.891 99 E HN 0.604 nan 8.360 nan 0.000 0.496 100 I N 0.897 121.602 120.570 0.224 0.000 2.478 100 I HA 0.387 4.548 4.170 -0.016 0.000 0.287 100 I C -0.933 175.296 176.117 0.187 0.000 1.042 100 I CA -0.887 60.568 61.300 0.258 0.000 1.067 100 I CB 2.029 40.195 38.000 0.277 0.000 1.233 100 I HN -0.134 nan 8.210 nan 0.000 0.431 101 A N 5.994 128.920 122.820 0.177 0.000 2.330 101 A HA 0.762 5.073 4.320 -0.016 0.000 0.327 101 A C -1.311 176.446 177.584 0.288 0.000 1.155 101 A CA -0.345 51.794 52.037 0.169 0.000 0.803 101 A CB 1.012 20.062 19.000 0.084 0.000 1.208 101 A HN 0.546 nan 8.150 nan 0.000 0.477 102 F N 3.281 123.287 119.950 0.094 0.000 2.403 102 F HA 0.549 5.066 4.527 -0.016 0.000 0.355 102 F C 0.324 176.168 175.800 0.073 0.000 1.119 102 F CA -0.835 57.225 58.000 0.100 0.000 1.007 102 F CB 1.802 40.843 39.000 0.069 0.000 1.194 102 F HN 0.449 nan 8.300 nan 0.000 0.443 103 T N 5.240 119.707 114.554 -0.145 0.000 3.427 103 T HA 0.439 4.779 4.350 -0.016 0.000 0.306 103 T C -2.919 171.622 174.700 -0.265 0.000 1.733 103 T CA -1.758 60.222 62.100 -0.200 0.000 1.599 103 T CB 0.291 69.138 68.868 -0.033 0.000 0.964 103 T HN 0.371 nan 8.240 nan 0.000 0.701 104 P HA 0.249 nan 4.420 nan 0.000 0.276 104 P C 0.473 177.723 177.300 -0.084 0.000 1.244 104 P CA -0.074 62.793 63.100 -0.389 0.000 0.801 104 P CB 0.904 32.165 31.700 -0.733 0.000 1.006 105 T N -2.149 112.407 114.554 0.004 0.000 2.849 105 T HA 0.123 4.463 4.350 -0.016 0.000 0.284 105 T C 1.396 176.241 174.700 0.241 0.000 1.004 105 T CA -0.120 62.057 62.100 0.129 0.000 1.021 105 T CB -0.469 68.452 68.868 0.089 0.000 1.013 105 T HN 0.320 nan 8.240 nan 0.000 0.527 106 T N 1.458 116.238 114.554 0.376 0.000 2.759 106 T HA -0.076 4.264 4.350 -0.016 0.000 0.269 106 T C 2.324 177.217 174.700 0.321 0.000 1.042 106 T CA 1.496 63.884 62.100 0.480 0.000 1.140 106 T CB -0.788 68.261 68.868 0.301 0.000 0.864 106 T HN 0.816 nan 8.240 nan 0.000 0.455 107 A N 1.083 124.015 122.820 0.186 0.000 1.969 107 A HA 0.286 4.596 4.320 -0.016 0.000 0.218 107 A C 2.583 180.219 177.584 0.085 0.000 1.169 107 A CA 1.553 53.670 52.037 0.132 0.000 0.635 107 A CB -0.836 18.218 19.000 0.089 0.000 0.810 107 A HN 0.502 nan 8.150 nan 0.000 0.445 108 A N -1.012 121.837 122.820 0.048 0.000 1.929 108 A HA -0.006 4.304 4.320 -0.016 0.000 0.216 108 A C 2.125 179.660 177.584 -0.082 0.000 1.176 108 A CA 1.660 53.694 52.037 -0.005 0.000 0.628 108 A CB -0.369 18.627 19.000 -0.007 0.000 0.816 108 A HN 0.404 nan 8.150 nan 0.000 0.444 109 M N -1.939 117.563 119.600 -0.162 0.000 2.288 109 M HA 0.055 4.525 4.480 -0.016 0.000 0.266 109 M C 0.011 175.984 176.300 -0.544 0.000 1.072 109 M CA 1.163 56.201 55.300 -0.437 0.000 1.132 109 M CB -0.717 31.432 32.600 -0.752 0.000 1.386 109 M HN 0.466 nan 8.290 nan 0.000 0.432 110 Y N -0.061 120.256 120.300 0.028 0.000 2.480 110 Y HA 0.271 4.812 4.550 -0.014 0.000 0.356 110 Y C -1.483 174.439 175.900 0.036 0.000 0.922 110 Y CA -1.970 56.158 58.100 0.046 0.000 1.146 110 Y CB -0.252 38.258 38.460 0.084 0.000 1.185 110 Y HN 0.130 nan 8.280 nan 0.000 0.624 111 P HA -0.126 nan 4.420 nan 0.000 0.222 111 P C 0.212 177.557 177.300 0.075 0.000 1.147 111 P CA 1.544 64.686 63.100 0.071 0.000 0.790 111 P CB 0.553 32.271 31.700 0.029 0.000 0.780 112 D N -0.746 119.707 120.400 0.088 0.000 2.462 112 D HA 0.238 4.869 4.640 -0.016 0.000 0.221 112 D C 1.251 177.609 176.300 0.096 0.000 1.173 112 D CA 0.357 54.401 54.000 0.075 0.000 0.831 112 D CB 0.898 41.731 40.800 0.054 0.000 1.001 112 D HN 0.101 nan 8.370 nan 0.000 0.499 113 G N 1.431 110.315 108.800 0.139 0.000 2.601 113 G HA2 -0.289 3.661 3.960 -0.016 0.000 0.252 113 G HA3 -0.289 3.661 3.960 -0.016 0.000 0.252 113 G C -0.306 174.685 174.900 0.152 0.000 1.294 113 G CA -0.694 44.478 45.100 0.119 0.000 0.912 113 G HN 0.264 nan 8.290 nan 0.000 0.574 114 L N 1.294 122.556 121.223 0.064 0.000 2.283 114 L HA 0.570 4.900 4.340 -0.016 0.000 0.287 114 L C 1.367 178.280 176.870 0.072 0.000 1.073 114 L CA -0.128 54.755 54.840 0.073 0.000 0.822 114 L CB 1.221 43.276 42.059 -0.008 0.000 1.186 114 L HN 0.790 nan 8.230 nan 0.000 0.436 115 R N 1.163 121.719 120.500 0.093 0.000 2.420 115 R HA 0.284 4.614 4.340 -0.016 0.000 0.126 115 R C -0.102 176.232 176.300 0.057 0.000 1.871 115 R CA -0.248 55.889 56.100 0.062 0.000 1.558 115 R CB 0.468 30.801 30.300 0.056 0.000 1.338 115 R HN 0.483 nan 8.270 nan 0.000 0.471 116 T N 2.000 116.585 114.554 0.051 0.000 2.870 116 T HA 0.253 4.594 4.350 -0.016 0.000 0.300 116 T C -0.050 174.690 174.700 0.066 0.000 0.989 116 T CA 0.040 62.165 62.100 0.040 0.000 1.139 116 T CB 1.115 69.991 68.868 0.012 0.000 0.920 116 T HN 0.572 nan 8.240 nan 0.000 0.537 117 T N -1.074 113.520 114.554 0.067 0.000 2.838 117 T HA 0.644 4.984 4.350 -0.016 0.000 0.292 117 T C -0.533 174.228 174.700 0.102 0.000 1.113 117 T CA -0.898 61.258 62.100 0.093 0.000 1.008 117 T CB 0.986 69.910 68.868 0.094 0.000 1.259 117 T HN 0.277 nan 8.240 nan 0.000 0.520 118 V N 1.807 121.801 119.914 0.134 0.000 2.465 118 V HA 0.521 4.631 4.120 -0.016 0.000 0.279 118 V C -0.035 176.142 176.094 0.139 0.000 1.045 118 V CA -0.504 61.909 62.300 0.189 0.000 0.938 118 V CB 1.141 33.105 31.823 0.235 0.000 0.986 118 V HN 0.982 nan 8.190 nan 0.000 0.467 119 Q N 6.686 126.569 119.800 0.139 0.000 2.398 119 Q HA 0.466 4.796 4.340 -0.016 0.000 0.251 119 Q C -2.512 173.518 176.000 0.050 0.000 0.999 119 Q CA -1.366 54.489 55.803 0.086 0.000 0.874 119 Q CB 1.364 30.148 28.738 0.076 0.000 1.215 119 Q HN 0.545 nan 8.270 nan 0.000 0.470 120 P HA 0.209 nan 4.420 nan 0.000 0.271 120 P C 0.019 177.297 177.300 -0.038 0.000 1.233 120 P CA -0.291 62.792 63.100 -0.027 0.000 0.789 120 P CB 0.600 32.299 31.700 -0.002 0.000 0.951 121 G N 1.250 110.001 108.800 -0.082 0.000 2.683 121 G HA2 0.154 4.104 3.960 -0.016 0.000 0.260 121 G HA3 0.154 4.104 3.960 -0.016 0.000 0.260 121 G C -1.476 173.394 174.900 -0.049 0.000 1.238 121 G CA -0.744 44.315 45.100 -0.069 0.000 0.934 121 G HN 0.353 nan 8.290 nan 0.000 0.534 122 P HA -0.090 nan 4.420 nan 0.000 0.222 122 P C 1.935 179.215 177.300 -0.033 0.000 1.147 122 P CA 0.211 63.295 63.100 -0.026 0.000 0.790 122 P CB 0.109 31.793 31.700 -0.026 0.000 0.780 123 L N 0.236 121.419 121.223 -0.066 0.000 2.187 123 L HA -0.058 4.272 4.340 -0.016 0.000 0.213 123 L C 2.230 179.055 176.870 -0.075 0.000 1.100 123 L CA 1.714 56.501 54.840 -0.089 0.000 0.765 123 L CB -1.344 40.631 42.059 -0.141 0.000 0.904 123 L HN -0.085 nan 8.230 nan 0.000 0.437 124 A N -0.814 121.980 122.820 -0.044 0.000 2.121 124 A HA 0.086 4.396 4.320 -0.016 0.000 0.218 124 A C 2.278 179.983 177.584 0.202 0.000 1.154 124 A CA 1.219 53.315 52.037 0.099 0.000 0.679 124 A CB -0.788 18.292 19.000 0.133 0.000 0.795 124 A HN 0.539 nan 8.150 nan 0.000 0.458 125 A N -0.488 122.388 122.820 0.094 0.000 2.195 125 A HA 0.218 4.528 4.320 -0.016 0.000 0.210 125 A C 0.746 178.367 177.584 0.062 0.000 1.165 125 A CA -0.019 52.067 52.037 0.082 0.000 0.806 125 A CB 0.001 19.028 19.000 0.044 0.000 0.847 125 A HN 0.603 nan 8.150 nan 0.000 0.482 126 E N -0.724 119.501 120.200 0.042 0.000 2.280 126 E HA 0.556 4.897 4.350 -0.016 0.000 0.264 126 E C 0.289 176.878 176.600 -0.018 0.000 1.064 126 E CA -0.571 55.821 56.400 -0.013 0.000 0.900 126 E CB 0.992 30.658 29.700 -0.056 0.000 1.123 126 E HN 0.218 nan 8.360 nan 0.000 0.418 127 L N -0.174 120.956 121.223 -0.155 0.000 4.932 127 L HA -0.422 3.908 4.340 -0.016 0.000 0.053 127 L C 1.765 178.644 176.870 0.015 0.000 3.391 127 L CA 1.433 56.044 54.840 -0.382 0.000 1.344 127 L CB -1.147 40.632 42.059 -0.466 0.000 3.088 127 L HN 0.598 nan 8.230 nan 0.000 0.942 128 E N 0.583 120.906 120.200 0.204 0.000 2.204 128 E HA -0.103 4.237 4.350 -0.016 0.000 0.195 128 E C 1.876 178.566 176.600 0.150 0.000 0.990 128 E CA 1.389 57.945 56.400 0.260 0.000 0.821 128 E CB -0.373 29.519 29.700 0.320 0.000 0.750 128 E HN 0.728 nan 8.360 nan 0.000 0.477 129 G N 0.409 109.348 108.800 0.232 0.000 2.744 129 G HA2 -0.077 3.873 3.960 -0.016 0.000 0.211 129 G HA3 -0.077 3.873 3.960 -0.016 0.000 0.211 129 G C 1.480 176.434 174.900 0.090 0.000 1.143 129 G CA 0.638 45.839 45.100 0.169 0.000 0.788 129 G HN 0.359 nan 8.290 nan 0.000 0.534 130 G N 2.138 110.986 108.800 0.079 0.000 2.604 130 G HA2 -0.134 3.816 3.960 -0.016 0.000 0.216 130 G HA3 -0.134 3.816 3.960 -0.016 0.000 0.216 130 G C 0.483 175.410 174.900 0.044 0.000 1.265 130 G CA 1.250 46.386 45.100 0.060 0.000 0.804 130 G HN 0.428 nan 8.290 nan 0.000 0.579 131 P HA -0.004 nan 4.420 nan 0.000 0.220 131 P C 0.409 177.702 177.300 -0.012 0.000 1.148 131 P CA 0.852 63.958 63.100 0.011 0.000 0.803 131 P CB 0.199 31.900 31.700 0.003 0.000 0.782 132 R N 0.276 120.763 120.500 -0.021 0.000 2.564 132 R HA 0.232 4.562 4.340 -0.016 0.000 0.282 132 R C -1.827 174.480 176.300 0.012 0.000 1.573 132 R CA -1.420 54.660 56.100 -0.034 0.000 1.588 132 R CB 0.886 31.111 30.300 -0.124 0.000 1.154 132 R HN 0.100 nan 8.270 nan 0.000 0.606 133 P HA -0.159 nan 4.420 nan 0.000 0.225 133 P C 0.789 178.129 177.300 0.066 0.000 1.148 133 P CA 1.347 64.480 63.100 0.055 0.000 0.779 133 P CB 0.356 32.079 31.700 0.039 0.000 0.780 134 T N -6.055 108.529 114.554 0.049 0.000 3.085 134 T HA 0.087 4.427 4.350 -0.016 0.000 0.264 134 T C 1.563 176.283 174.700 0.033 0.000 1.019 134 T CA -0.089 62.039 62.100 0.046 0.000 0.910 134 T CB -0.917 67.968 68.868 0.028 0.000 1.059 134 T HN 0.043 nan 8.240 nan 0.000 0.542 135 H N 1.204 120.208 119.070 -0.110 0.000 2.321 135 H HA 0.033 4.580 4.556 -0.015 0.000 0.300 135 H C 1.219 176.436 175.328 -0.184 0.000 1.087 135 H CA 1.682 57.594 56.048 -0.227 0.000 1.319 135 H CB -0.546 28.944 29.762 -0.455 0.000 1.379 135 H HN 0.387 nan 8.280 nan 0.000 0.501 136 F N 0.280 120.176 119.950 -0.090 0.000 2.325 136 F HA 0.120 4.637 4.527 -0.017 0.000 0.299 136 F C 2.702 178.437 175.800 -0.107 0.000 1.090 136 F CA 0.812 58.711 58.000 -0.168 0.000 1.392 136 F CB -0.878 38.094 39.000 -0.046 0.000 1.053 136 F HN 0.364 nan 8.300 nan 0.000 0.521 137 A N 0.422 123.308 122.820 0.110 0.000 1.908 137 A HA -0.094 4.216 4.320 -0.016 0.000 0.218 137 A C 2.626 180.244 177.584 0.058 0.000 1.181 137 A CA 1.873 53.959 52.037 0.082 0.000 0.627 137 A CB -1.537 17.506 19.000 0.071 0.000 0.818 137 A HN 0.390 nan 8.150 nan 0.000 0.445 138 G N -0.531 108.270 108.800 0.001 0.000 2.421 138 G HA2 -0.130 3.820 3.960 -0.016 0.000 0.216 138 G HA3 -0.130 3.820 3.960 -0.016 0.000 0.216 138 G C 1.528 176.449 174.900 0.034 0.000 1.171 138 G CA 1.345 46.450 45.100 0.008 0.000 0.775 138 G HN 0.333 nan 8.290 nan 0.000 0.543 139 V N 1.100 120.979 119.914 -0.058 0.000 2.261 139 V HA -0.126 3.984 4.120 -0.016 0.000 0.246 139 V C 2.918 179.065 176.094 0.088 0.000 1.047 139 V CA 1.466 63.772 62.300 0.010 0.000 1.015 139 V CB -0.534 31.269 31.823 -0.033 0.000 0.642 139 V HN 0.325 nan 8.190 nan 0.000 0.446 140 L N -0.234 121.037 121.223 0.081 0.000 2.083 140 L HA -0.176 4.154 4.340 -0.016 0.000 0.209 140 L C 2.629 179.577 176.870 0.130 0.000 1.083 140 L CA 1.945 56.835 54.840 0.084 0.000 0.752 140 L CB -1.135 40.960 42.059 0.060 0.000 0.899 140 L HN 0.401 nan 8.230 nan 0.000 0.433 141 T N -0.642 113.997 114.554 0.143 0.000 2.708 141 T HA -0.194 4.146 4.350 -0.016 0.000 0.266 141 T C 1.902 176.706 174.700 0.174 0.000 1.037 141 T CA 1.473 63.672 62.100 0.166 0.000 1.146 141 T CB -0.294 68.688 68.868 0.191 0.000 0.865 141 T HN 0.142 nan 8.240 nan 0.000 0.435 142 V N 1.125 121.169 119.914 0.218 0.000 2.453 142 V HA -0.097 4.013 4.120 -0.016 0.000 0.247 142 V C 2.459 178.665 176.094 0.186 0.000 1.048 142 V CA 1.275 63.716 62.300 0.234 0.000 1.049 142 V CB -0.383 31.663 31.823 0.371 0.000 0.672 142 V HN 0.329 nan 8.190 nan 0.000 0.457 143 V N 0.009 120.040 119.914 0.196 0.000 2.343 143 V HA -0.211 3.899 4.120 -0.016 0.000 0.247 143 V C 2.437 178.629 176.094 0.164 0.000 1.051 143 V CA 2.172 64.602 62.300 0.216 0.000 1.036 143 V CB -0.614 31.346 31.823 0.228 0.000 0.654 143 V HN 0.598 nan 8.190 nan 0.000 0.451 144 L N 0.265 121.571 121.223 0.138 0.000 2.012 144 L HA -0.189 4.141 4.340 -0.016 0.000 0.210 144 L C 2.378 179.287 176.870 0.064 0.000 1.073 144 L CA 2.025 56.933 54.840 0.114 0.000 0.748 144 L CB -0.738 41.399 42.059 0.129 0.000 0.891 144 L HN 0.214 nan 8.230 nan 0.000 0.431 145 K N -0.712 119.716 120.400 0.046 0.000 2.032 145 K HA -0.166 4.145 4.320 -0.016 0.000 0.209 145 K C 2.091 178.696 176.600 0.009 0.000 1.048 145 K CA 1.888 58.169 56.287 -0.009 0.000 0.927 145 K CB -0.384 32.072 32.500 -0.073 0.000 0.712 145 K HN 0.341 nan 8.250 nan 0.000 0.441 146 L N 0.839 122.099 121.223 0.062 0.000 2.046 146 L HA -0.193 4.138 4.340 -0.016 0.000 0.208 146 L C 2.303 179.205 176.870 0.053 0.000 1.077 146 L CA 1.001 55.899 54.840 0.096 0.000 0.747 146 L CB -0.417 41.738 42.059 0.160 0.000 0.896 146 L HN 0.191 nan 8.230 nan 0.000 0.432 147 L N -0.812 120.451 121.223 0.067 0.000 2.079 147 L HA -0.225 4.105 4.340 -0.016 0.000 0.210 147 L C 2.785 179.654 176.870 -0.002 0.000 1.081 147 L CA 1.066 55.933 54.840 0.045 0.000 0.752 147 L CB -0.452 41.650 42.059 0.073 0.000 0.896 147 L HN 0.367 nan 8.230 nan 0.000 0.433 148 Q N -0.406 119.386 119.800 -0.014 0.000 2.187 148 Q HA -0.026 4.305 4.340 -0.016 0.000 0.199 148 Q C 2.299 178.252 176.000 -0.078 0.000 0.957 148 Q CA 1.187 56.964 55.803 -0.043 0.000 0.857 148 Q CB 0.030 28.740 28.738 -0.046 0.000 0.929 148 Q HN 0.558 nan 8.270 nan 0.000 0.453 149 I N -0.177 120.337 120.570 -0.093 0.000 2.202 149 I HA -0.209 3.951 4.170 -0.016 0.000 0.242 149 I C 2.064 178.054 176.117 -0.212 0.000 1.091 149 I CA 0.961 62.160 61.300 -0.168 0.000 1.368 149 I CB -0.066 37.812 38.000 -0.203 0.000 1.058 149 I HN -0.061 nan 8.210 nan 0.000 0.410 150 V N -0.565 119.245 119.914 -0.173 0.000 2.992 150 V HA 0.051 4.161 4.120 -0.016 0.000 0.250 150 V C 0.822 176.845 176.094 -0.118 0.000 1.090 150 V CA 0.205 62.399 62.300 -0.176 0.000 1.101 150 V CB -0.611 31.135 31.823 -0.128 0.000 0.743 150 V HN 0.409 nan 8.190 nan 0.000 0.468 151 R N -0.031 120.422 120.500 -0.079 0.000 3.092 151 R HA -0.145 4.185 4.340 -0.016 0.000 0.245 151 R C -2.278 173.996 176.300 -0.044 0.000 0.881 151 R CA 0.253 56.320 56.100 -0.056 0.000 0.614 151 R CB -1.787 28.473 30.300 -0.068 0.000 1.128 151 R HN 0.458 nan 8.270 nan 0.000 0.483 152 P HA 0.040 nan 4.420 nan 0.000 0.276 152 P C 0.044 177.344 177.300 0.001 0.000 1.244 152 P CA -0.286 62.812 63.100 -0.004 0.000 0.801 152 P CB 0.704 32.418 31.700 0.025 0.000 1.006 153 D N 0.985 121.390 120.400 0.009 0.000 2.149 153 D HA -0.039 4.592 4.640 -0.016 0.000 0.201 153 D C 0.594 176.894 176.300 -0.000 0.000 0.972 153 D CA 1.369 55.373 54.000 0.007 0.000 0.835 153 D CB 0.425 41.234 40.800 0.015 0.000 0.966 153 D HN 0.423 nan 8.370 nan 0.000 0.476 154 R N -0.338 120.171 120.500 0.015 0.000 2.740 154 R HA 0.589 4.919 4.340 -0.016 0.000 0.273 154 R C -1.314 174.938 176.300 -0.080 0.000 0.998 154 R CA -0.656 55.395 56.100 -0.083 0.000 0.900 154 R CB 3.187 33.396 30.300 -0.151 0.000 1.223 154 R HN -0.170 nan 8.270 nan 0.000 0.466 155 V N 2.977 122.749 119.914 -0.236 0.000 2.709 155 V HA 0.616 4.726 4.120 -0.016 0.000 0.308 155 V C -1.674 174.192 176.094 -0.380 0.000 1.062 155 V CA -0.655 61.562 62.300 -0.137 0.000 0.901 155 V CB 1.632 33.472 31.823 0.028 0.000 1.003 155 V HN 0.583 nan 8.190 nan 0.000 0.425 156 F N 6.683 126.485 119.950 -0.247 0.000 2.444 156 F HA 0.749 5.266 4.527 -0.017 0.000 0.342 156 F C -0.439 175.083 175.800 -0.462 0.000 1.121 156 F CA -0.562 57.323 58.000 -0.191 0.000 0.997 156 F CB 1.681 40.616 39.000 -0.109 0.000 1.130 156 F HN 0.336 nan 8.300 nan 0.000 0.454 157 F N 0.546 120.594 119.950 0.163 0.000 2.576 157 F HA 0.658 5.175 4.527 -0.018 0.000 0.313 157 F C 0.540 176.420 175.800 0.133 0.000 1.078 157 F CA -1.330 56.752 58.000 0.136 0.000 0.921 157 F CB 1.896 40.941 39.000 0.075 0.000 1.232 157 F HN 0.529 nan 8.300 nan 0.000 0.459 158 G N 0.845 109.841 108.800 0.326 0.000 2.467 158 G HA2 0.251 4.201 3.960 -0.016 0.000 0.257 158 G HA3 0.251 4.201 3.960 -0.016 0.000 0.257 158 G C 0.369 175.406 174.900 0.229 0.000 1.227 158 G CA -0.361 44.878 45.100 0.232 0.000 0.835 158 G HN 0.837 nan 8.290 nan 0.000 0.556 159 E N 0.730 121.055 120.200 0.208 0.000 2.338 159 E HA -0.127 4.214 4.350 -0.016 0.000 0.197 159 E C 2.076 178.829 176.600 0.254 0.000 1.007 159 E CA 0.496 57.050 56.400 0.256 0.000 0.849 159 E CB 0.173 30.022 29.700 0.249 0.000 0.774 159 E HN 0.648 nan 8.360 nan 0.000 0.506 160 K N 1.147 121.663 120.400 0.194 0.000 2.103 160 K HA -0.132 4.178 4.320 -0.016 0.000 0.207 160 K C 0.211 176.934 176.600 0.205 0.000 1.048 160 K CA 1.069 57.458 56.287 0.170 0.000 0.930 160 K CB 0.190 32.772 32.500 0.136 0.000 0.716 160 K HN 0.006 nan 8.250 nan 0.000 0.444 161 D N 0.537 121.071 120.400 0.224 0.000 2.639 161 D HA -0.022 4.608 4.640 -0.016 0.000 0.233 161 D C 0.070 176.498 176.300 0.214 0.000 1.161 161 D CA -0.105 54.039 54.000 0.240 0.000 1.003 161 D CB 0.470 41.423 40.800 0.255 0.000 1.034 161 D HN 0.217 nan 8.370 nan 0.000 0.514 162 Y N 1.865 122.229 120.300 0.106 0.000 2.181 162 Y HA -0.251 4.290 4.550 -0.015 0.000 0.288 162 Y C 2.506 178.405 175.900 -0.002 0.000 1.146 162 Y CA 1.817 59.949 58.100 0.054 0.000 1.164 162 Y CB 0.269 38.760 38.460 0.051 0.000 0.982 162 Y HN 0.214 nan 8.280 nan 0.000 0.515 163 Q N -0.027 119.834 119.800 0.100 0.000 2.084 163 Q HA -0.316 4.014 4.340 -0.016 0.000 0.202 163 Q C 2.406 178.195 176.000 -0.352 0.000 0.978 163 Q CA 2.016 57.752 55.803 -0.112 0.000 0.844 163 Q CB -0.259 28.479 28.738 0.000 0.000 0.898 163 Q HN 0.688 nan 8.270 nan 0.000 0.426 164 Q N -0.051 119.663 119.800 -0.145 0.000 2.061 164 Q HA -0.222 4.108 4.340 -0.016 0.000 0.204 164 Q C 2.146 177.949 176.000 -0.328 0.000 0.984 164 Q CA 1.607 57.316 55.803 -0.156 0.000 0.846 164 Q CB -0.212 28.632 28.738 0.176 0.000 0.902 164 Q HN 0.451 nan 8.270 nan 0.000 0.421 165 L N 0.157 121.201 121.223 -0.299 0.000 2.012 165 L HA -0.157 4.173 4.340 -0.016 0.000 0.210 165 L C 2.208 178.826 176.870 -0.420 0.000 1.073 165 L CA 1.619 56.237 54.840 -0.371 0.000 0.748 165 L CB -0.767 41.125 42.059 -0.277 0.000 0.891 165 L HN 0.149 nan 8.230 nan 0.000 0.431 166 V N -0.249 119.371 119.914 -0.491 0.000 2.332 166 V HA -0.321 3.789 4.120 -0.016 0.000 0.248 166 V C 2.637 178.526 176.094 -0.341 0.000 1.055 166 V CA 2.117 64.169 62.300 -0.413 0.000 1.038 166 V CB -0.626 30.959 31.823 -0.397 0.000 0.651 166 V HN 0.467 nan 8.190 nan 0.000 0.450 167 L N -0.811 120.175 121.223 -0.395 0.000 2.083 167 L HA -0.175 4.155 4.340 -0.016 0.000 0.209 167 L C 2.322 179.007 176.870 -0.308 0.000 1.083 167 L CA 1.589 56.207 54.840 -0.371 0.000 0.752 167 L CB -0.441 41.314 42.059 -0.506 0.000 0.899 167 L HN 0.280 nan 8.230 nan 0.000 0.433 168 I N -0.708 119.654 120.570 -0.346 0.000 2.315 168 I HA -0.268 3.892 4.170 -0.016 0.000 0.248 168 I C 2.681 178.662 176.117 -0.227 0.000 1.117 168 I CA 1.105 62.215 61.300 -0.316 0.000 1.404 168 I CB -0.295 37.379 38.000 -0.545 0.000 1.071 168 I HN 0.181 nan 8.210 nan 0.000 0.419 169 R N 0.465 120.827 120.500 -0.231 0.000 2.081 169 R HA -0.195 4.135 4.340 -0.016 0.000 0.235 169 R C 2.304 178.506 176.300 -0.164 0.000 1.131 169 R CA 1.397 57.395 56.100 -0.170 0.000 0.960 169 R CB -0.354 29.844 30.300 -0.171 0.000 0.856 169 R HN 0.513 nan 8.270 nan 0.000 0.436 170 Q N 0.462 120.143 119.800 -0.198 0.000 2.050 170 Q HA -0.167 4.164 4.340 -0.016 0.000 0.202 170 Q C 2.241 178.091 176.000 -0.251 0.000 0.980 170 Q CA 1.171 56.850 55.803 -0.206 0.000 0.840 170 Q CB -0.229 28.380 28.738 -0.215 0.000 0.898 170 Q HN 0.197 nan 8.270 nan 0.000 0.424 171 L N 0.462 121.532 121.223 -0.255 0.000 1.990 171 L HA -0.210 4.120 4.340 -0.016 0.000 0.213 171 L C 2.176 178.934 176.870 -0.186 0.000 1.072 171 L CA 1.610 56.279 54.840 -0.285 0.000 0.755 171 L CB -0.539 41.439 42.059 -0.134 0.000 0.889 171 L HN -0.007 nan 8.230 nan 0.000 0.432 172 V N -0.079 119.777 119.914 -0.096 0.000 2.343 172 V HA -0.277 3.833 4.120 -0.016 0.000 0.247 172 V C 2.757 178.828 176.094 -0.039 0.000 1.051 172 V CA 1.681 63.964 62.300 -0.028 0.000 1.036 172 V CB -1.219 30.588 31.823 -0.025 0.000 0.654 172 V HN 0.647 nan 8.190 nan 0.000 0.451 173 A N -0.129 122.640 122.820 -0.084 0.000 1.873 173 A HA -0.217 4.093 4.320 -0.016 0.000 0.215 173 A C 1.971 179.508 177.584 -0.079 0.000 1.186 173 A CA 1.932 53.926 52.037 -0.072 0.000 0.616 173 A CB -0.592 18.356 19.000 -0.086 0.000 0.823 173 A HN 0.531 nan 8.150 nan 0.000 0.442 174 D N -1.004 119.293 120.400 -0.172 0.000 2.178 174 D HA -0.053 4.578 4.640 -0.016 0.000 0.202 174 D C 0.776 177.030 176.300 -0.077 0.000 0.974 174 D CA 0.964 54.832 54.000 -0.221 0.000 0.841 174 D CB -0.237 40.301 40.800 -0.437 0.000 0.953 174 D HN 0.427 nan 8.370 nan 0.000 0.478 175 F N 0.125 120.061 119.950 -0.023 0.000 2.641 175 F HA 0.171 4.691 4.527 -0.011 0.000 0.302 175 F C 0.163 175.953 175.800 -0.017 0.000 1.098 175 F CA -0.780 57.210 58.000 -0.018 0.000 1.318 175 F CB -1.069 37.922 39.000 -0.015 0.000 1.035 175 F HN -0.172 nan 8.300 nan 0.000 0.551 176 N N 0.293 119.074 118.700 0.134 0.000 2.735 176 N HA -0.223 4.507 4.740 -0.016 0.000 0.248 176 N C -0.696 174.852 175.510 0.063 0.000 1.083 176 N CA 0.212 53.306 53.050 0.072 0.000 0.703 176 N CB -1.750 36.773 38.487 0.060 0.000 1.005 176 N HN 0.211 nan 8.380 nan 0.000 0.550 177 L N -0.227 121.041 121.223 0.074 0.000 2.426 177 L HA 0.195 4.525 4.340 -0.016 0.000 0.271 177 L C 0.841 177.726 176.870 0.026 0.000 1.169 177 L CA -0.081 54.793 54.840 0.056 0.000 0.836 177 L CB 0.438 42.542 42.059 0.074 0.000 1.112 177 L HN 0.086 nan 8.230 nan 0.000 0.465 178 D N 2.978 123.387 120.400 0.016 0.000 2.767 178 D HA 0.331 4.961 4.640 -0.016 0.000 0.241 178 D C -0.996 175.304 176.300 0.000 0.000 1.187 178 D CA 0.116 54.118 54.000 0.004 0.000 0.999 178 D CB 0.492 41.291 40.800 -0.002 0.000 1.042 178 D HN 0.173 nan 8.370 nan 0.000 0.510 179 V N 0.998 120.912 119.914 0.001 0.000 3.012 179 V HA 0.770 4.880 4.120 -0.016 0.000 0.307 179 V C -1.232 174.850 176.094 -0.020 0.000 1.166 179 V CA -0.790 61.507 62.300 -0.006 0.000 0.974 179 V CB 1.987 33.817 31.823 0.011 0.000 1.040 179 V HN 0.357 nan 8.190 nan 0.000 0.428 180 A N 5.185 127.979 122.820 -0.044 0.000 2.301 180 A HA 0.751 5.061 4.320 -0.016 0.000 0.298 180 A C -0.590 176.928 177.584 -0.109 0.000 1.185 180 A CA -0.386 51.609 52.037 -0.070 0.000 0.830 180 A CB 1.068 20.020 19.000 -0.081 0.000 1.112 180 A HN 1.096 nan 8.150 nan 0.000 0.508 181 V N 3.663 123.528 119.914 -0.083 0.000 2.383 181 V HA 0.339 4.450 4.120 -0.016 0.000 0.275 181 V C -0.163 175.858 176.094 -0.121 0.000 1.036 181 V CA -0.320 61.942 62.300 -0.063 0.000 0.889 181 V CB 1.223 33.041 31.823 -0.008 0.000 0.985 181 V HN 0.590 nan 8.190 nan 0.000 0.459 182 V N 4.288 124.065 119.914 -0.228 0.000 2.378 182 V HA 0.622 4.732 4.120 -0.016 0.000 0.288 182 V C 0.739 176.816 176.094 -0.028 0.000 1.016 182 V CA -0.450 61.714 62.300 -0.226 0.000 0.840 182 V CB 1.647 33.115 31.823 -0.592 0.000 0.994 182 V HN 0.938 nan 8.190 nan 0.000 0.431 183 G N 3.655 112.483 108.800 0.048 0.000 2.353 183 G HA2 0.536 4.486 3.960 -0.016 0.000 0.284 183 G HA3 0.536 4.486 3.960 -0.016 0.000 0.284 183 G C -0.746 174.244 174.900 0.150 0.000 1.172 183 G CA -0.254 44.919 45.100 0.121 0.000 0.854 183 G HN 0.542 nan 8.290 nan 0.000 0.485 184 V N 4.774 124.799 119.914 0.185 0.000 2.495 184 V HA 0.320 4.430 4.120 -0.016 0.000 0.298 184 V C -1.994 174.187 176.094 0.144 0.000 1.031 184 V CA -1.634 60.770 62.300 0.174 0.000 0.871 184 V CB 2.200 34.141 31.823 0.197 0.000 0.988 184 V HN 0.591 nan 8.190 nan 0.000 0.432 185 P HA 0.084 nan 4.420 nan 0.000 0.267 185 P C 0.013 177.368 177.300 0.092 0.000 1.200 185 P CA 0.125 63.285 63.100 0.101 0.000 0.772 185 P CB 0.200 31.947 31.700 0.078 0.000 0.855 186 T N 1.998 116.604 114.554 0.087 0.000 2.888 186 T HA 0.141 4.482 4.350 -0.016 0.000 0.301 186 T C 0.297 175.028 174.700 0.051 0.000 1.001 186 T CA -0.119 62.026 62.100 0.074 0.000 1.147 186 T CB 0.007 68.917 68.868 0.071 0.000 0.931 186 T HN 0.039 nan 8.240 nan 0.000 0.541 187 V N 5.563 125.503 119.914 0.043 0.000 2.509 187 V HA 0.434 4.545 4.120 -0.016 0.000 0.284 187 V C 0.521 176.618 176.094 0.004 0.000 1.047 187 V CA -0.466 61.850 62.300 0.028 0.000 0.952 187 V CB 1.075 32.918 31.823 0.034 0.000 0.988 187 V HN 0.740 nan 8.190 nan 0.000 0.469 188 R N 2.531 123.030 120.500 -0.001 0.000 2.807 188 R HA 0.523 4.853 4.340 -0.016 0.000 0.276 188 R C -0.477 175.810 176.300 -0.021 0.000 0.979 188 R CA -0.881 55.211 56.100 -0.014 0.000 0.928 188 R CB 2.241 32.541 30.300 -0.001 0.000 1.191 188 R HN 0.720 nan 8.270 nan 0.000 0.471 189 E N 0.436 120.617 120.200 -0.032 0.000 2.397 189 E HA 0.070 4.410 4.350 -0.016 0.000 0.254 189 E C 0.815 177.405 176.600 -0.017 0.000 1.231 189 E CA 0.052 56.434 56.400 -0.030 0.000 0.954 189 E CB 0.492 30.168 29.700 -0.040 0.000 1.024 189 E HN 0.688 nan 8.360 nan 0.000 0.481 190 A N 1.653 124.464 122.820 -0.015 0.000 1.978 190 A HA -0.218 4.093 4.320 -0.016 0.000 0.220 190 A C 1.475 179.054 177.584 -0.009 0.000 1.170 190 A CA 2.178 54.210 52.037 -0.010 0.000 0.636 190 A CB -0.571 18.423 19.000 -0.009 0.000 0.810 190 A HN 0.678 nan 8.150 nan 0.000 0.448 191 D N -2.869 117.524 120.400 -0.011 0.000 2.339 191 D HA 0.318 4.948 4.640 -0.016 0.000 0.217 191 D C 1.125 177.420 176.300 -0.008 0.000 1.050 191 D CA 0.974 54.968 54.000 -0.010 0.000 0.856 191 D CB -0.312 40.481 40.800 -0.012 0.000 0.922 191 D HN 0.767 nan 8.370 nan 0.000 0.518 192 G N -0.007 108.788 108.800 -0.008 0.000 2.218 192 G HA2 -0.245 3.705 3.960 -0.016 0.000 0.216 192 G HA3 -0.245 3.705 3.960 -0.016 0.000 0.216 192 G C -0.023 174.873 174.900 -0.007 0.000 0.994 192 G CA -0.069 45.029 45.100 -0.003 0.000 0.637 192 G HN 0.444 nan 8.290 nan 0.000 0.505 193 L N 2.445 123.660 121.223 -0.014 0.000 2.513 193 L HA 0.656 4.987 4.340 -0.016 0.000 0.272 193 L C 1.038 177.893 176.870 -0.026 0.000 1.187 193 L CA 0.304 55.133 54.840 -0.019 0.000 0.895 193 L CB 0.282 42.325 42.059 -0.025 0.000 1.147 193 L HN 1.013 nan 8.230 nan 0.000 0.483 194 A N 6.905 129.714 122.820 -0.018 0.000 2.520 194 A HA 0.240 4.550 4.320 -0.016 0.000 0.245 194 A C 0.417 177.965 177.584 -0.060 0.000 1.072 194 A CA -0.283 51.743 52.037 -0.019 0.000 0.761 194 A CB -0.248 18.755 19.000 0.006 0.000 1.004 194 A HN 0.837 nan 8.150 nan 0.000 0.499 195 M N 2.431 121.970 119.600 -0.102 0.000 2.238 195 M HA 0.278 4.748 4.480 -0.016 0.000 0.350 195 M C 0.509 176.631 176.300 -0.296 0.000 1.321 195 M CA 0.713 55.858 55.300 -0.258 0.000 1.097 195 M CB 0.522 32.900 32.600 -0.370 0.000 1.713 195 M HN 0.799 nan 8.290 nan 0.000 0.455 196 S N 0.858 116.370 115.700 -0.314 0.000 2.535 196 S HA 0.307 4.767 4.470 -0.016 0.000 0.272 196 S C 0.659 175.223 174.600 -0.061 0.000 1.149 196 S CA -0.382 57.764 58.200 -0.090 0.000 0.888 196 S CB 1.437 64.647 63.200 0.017 0.000 1.110 196 S HN 0.796 nan 8.310 nan 0.000 0.463 197 S N 3.738 119.528 115.700 0.150 0.000 2.419 197 S HA -0.097 4.363 4.470 -0.016 0.000 0.233 197 S C 1.591 176.213 174.600 0.037 0.000 1.016 197 S CA 0.725 59.006 58.200 0.134 0.000 0.974 197 S CB -0.486 62.846 63.200 0.220 0.000 0.786 197 S HN 0.782 nan 8.310 nan 0.000 0.492 198 R N 1.593 122.160 120.500 0.111 0.000 2.193 198 R HA 0.067 4.397 4.340 -0.016 0.000 0.229 198 R C 1.684 178.044 176.300 0.101 0.000 1.110 198 R CA 1.091 57.311 56.100 0.200 0.000 0.988 198 R CB -0.458 29.956 30.300 0.190 0.000 0.871 198 R HN 0.418 nan 8.270 nan 0.000 0.458 199 N N 1.195 119.894 118.700 -0.000 0.000 2.205 199 N HA -0.200 4.530 4.740 -0.016 0.000 0.186 199 N C 1.627 177.098 175.510 -0.065 0.000 1.015 199 N CA 1.315 54.349 53.050 -0.027 0.000 0.862 199 N CB -0.284 38.167 38.487 -0.061 0.000 0.986 199 N HN 0.415 nan 8.380 nan 0.000 0.429 200 R N -0.174 120.226 120.500 -0.167 0.000 2.159 200 R HA -0.138 4.192 4.340 -0.016 0.000 0.237 200 R C 0.973 177.119 176.300 -0.256 0.000 1.131 200 R CA 1.211 57.160 56.100 -0.252 0.000 0.982 200 R CB -0.696 29.372 30.300 -0.386 0.000 0.868 200 R HN 0.260 nan 8.270 nan 0.000 0.453 201 Y N 1.414 121.713 120.300 -0.002 0.000 2.516 201 Y HA 0.202 4.742 4.550 -0.017 0.000 0.291 201 Y C 0.901 176.797 175.900 -0.007 0.000 1.131 201 Y CA -0.156 57.942 58.100 -0.003 0.000 1.281 201 Y CB 0.007 38.465 38.460 -0.003 0.000 1.013 201 Y HN -0.082 nan 8.280 nan 0.000 0.554 202 L N 2.301 123.587 121.223 0.105 0.000 2.462 202 L HA 0.069 4.399 4.340 -0.016 0.000 0.272 202 L C 0.340 177.232 176.870 0.037 0.000 1.166 202 L CA -0.521 54.355 54.840 0.060 0.000 0.880 202 L CB 0.096 42.173 42.059 0.030 0.000 1.142 202 L HN 0.209 nan 8.230 nan 0.000 0.473 203 D N 3.766 124.187 120.400 0.034 0.000 2.398 203 D HA 0.150 4.781 4.640 -0.016 0.000 0.247 203 D C -1.985 174.320 176.300 0.010 0.000 1.227 203 D CA -1.915 52.098 54.000 0.021 0.000 0.980 203 D CB 0.309 41.122 40.800 0.021 0.000 1.106 203 D HN 0.128 nan 8.370 nan 0.000 0.493 204 P HA -0.134 nan 4.420 nan 0.000 0.216 204 P C 1.219 178.519 177.300 -0.000 0.000 1.153 204 P CA 2.572 65.672 63.100 0.000 0.000 0.858 204 P CB -0.108 31.591 31.700 -0.001 0.000 0.789 205 A N -0.439 122.382 122.820 0.001 0.000 1.902 205 A HA -0.263 4.047 4.320 -0.016 0.000 0.217 205 A C 2.245 179.829 177.584 -0.000 0.000 1.181 205 A CA 1.689 53.726 52.037 -0.000 0.000 0.623 205 A CB -1.338 17.662 19.000 0.000 0.000 0.818 205 A HN 0.198 nan 8.150 nan 0.000 0.443 206 Q N -1.298 118.504 119.800 0.003 0.000 2.079 206 Q HA -0.179 4.151 4.340 -0.016 0.000 0.200 206 Q C 2.328 178.329 176.000 0.001 0.000 0.974 206 Q CA 1.549 57.354 55.803 0.004 0.000 0.840 206 Q CB -0.164 28.581 28.738 0.011 0.000 0.898 206 Q HN 0.548 nan 8.270 nan 0.000 0.430 207 R N 1.007 121.508 120.500 0.001 0.000 2.096 207 R HA -0.087 4.243 4.340 -0.016 0.000 0.235 207 R C 1.878 178.173 176.300 -0.007 0.000 1.127 207 R CA 1.582 57.679 56.100 -0.004 0.000 0.968 207 R CB -0.622 29.674 30.300 -0.007 0.000 0.861 207 R HN 0.246 nan 8.270 nan 0.000 0.440 208 A N 0.135 122.951 122.820 -0.006 0.000 1.898 208 A HA 0.040 4.350 4.320 -0.016 0.000 0.216 208 A C 2.348 179.928 177.584 -0.007 0.000 1.181 208 A CA 1.571 53.604 52.037 -0.007 0.000 0.620 208 A CB -1.005 17.991 19.000 -0.006 0.000 0.819 208 A HN 0.457 nan 8.150 nan 0.000 0.442 209 A N -0.223 122.593 122.820 -0.006 0.000 2.015 209 A HA 0.237 4.548 4.320 -0.016 0.000 0.219 209 A C 2.381 179.959 177.584 -0.009 0.000 1.163 209 A CA 1.695 53.727 52.037 -0.008 0.000 0.646 209 A CB -0.828 18.168 19.000 -0.007 0.000 0.806 209 A HN 1.043 nan 8.150 nan 0.000 0.448 210 A N -0.623 122.192 122.820 -0.009 0.000 2.070 210 A HA -0.010 4.300 4.320 -0.016 0.000 0.220 210 A C 2.152 179.729 177.584 -0.012 0.000 1.159 210 A CA 1.473 53.503 52.037 -0.011 0.000 0.656 210 A CB -0.892 18.102 19.000 -0.009 0.000 0.800 210 A HN 0.694 nan 8.150 nan 0.000 0.453 211 V N -0.228 119.679 119.914 -0.011 0.000 2.688 211 V HA -0.197 3.913 4.120 -0.016 0.000 0.256 211 V C 2.656 178.745 176.094 -0.009 0.000 1.084 211 V CA 1.935 64.229 62.300 -0.010 0.000 1.103 211 V CB -0.700 31.117 31.823 -0.010 0.000 0.688 211 V HN 0.613 nan 8.190 nan 0.000 0.480 212 A N -0.543 122.271 122.820 -0.010 0.000 2.019 212 A HA -0.140 4.170 4.320 -0.016 0.000 0.219 212 A C 2.016 179.594 177.584 -0.009 0.000 1.164 212 A CA 1.858 53.890 52.037 -0.009 0.000 0.644 212 A CB -0.464 18.530 19.000 -0.010 0.000 0.805 212 A HN 0.521 nan 8.150 nan 0.000 0.449 213 L N 0.526 121.741 121.223 -0.013 0.000 1.976 213 L HA -0.192 4.138 4.340 -0.016 0.000 0.209 213 L C 3.089 179.956 176.870 -0.005 0.000 1.071 213 L CA 2.476 57.307 54.840 -0.015 0.000 0.746 213 L CB -0.736 41.310 42.059 -0.021 0.000 0.890 213 L HN 0.563 nan 8.230 nan 0.000 0.432 214 S N -0.883 114.816 115.700 -0.002 0.000 2.383 214 S HA -0.121 4.339 4.470 -0.016 0.000 0.227 214 S C 2.135 176.741 174.600 0.010 0.000 1.026 214 S CA 0.741 58.944 58.200 0.005 0.000 0.981 214 S CB -0.791 62.412 63.200 0.004 0.000 0.818 214 S HN 0.319 nan 8.310 nan 0.000 0.472 215 A N 2.208 125.031 122.820 0.005 0.000 1.902 215 A HA 0.293 4.603 4.320 -0.016 0.000 0.217 215 A C 2.538 180.129 177.584 0.012 0.000 1.181 215 A CA 1.749 53.790 52.037 0.007 0.000 0.623 215 A CB -1.468 17.532 19.000 -0.001 0.000 0.818 215 A HN 0.853 nan 8.150 nan 0.000 0.443 216 A N -0.245 122.579 122.820 0.008 0.000 1.902 216 A HA -0.026 4.284 4.320 -0.016 0.000 0.217 216 A C 2.179 179.773 177.584 0.017 0.000 1.181 216 A CA 1.476 53.519 52.037 0.010 0.000 0.623 216 A CB -0.571 18.431 19.000 0.003 0.000 0.818 216 A HN 0.471 nan 8.150 nan 0.000 0.443 217 L N -0.179 121.053 121.223 0.015 0.000 2.027 217 L HA -0.161 4.169 4.340 -0.016 0.000 0.206 217 L C 3.076 179.966 176.870 0.033 0.000 1.074 217 L CA 1.894 56.743 54.840 0.015 0.000 0.745 217 L CB -1.006 41.057 42.059 0.007 0.000 0.898 217 L HN 0.665 nan 8.230 nan 0.000 0.433 218 T N -2.496 112.091 114.554 0.054 0.000 2.821 218 T HA -0.098 4.242 4.350 -0.016 0.000 0.267 218 T C 1.970 176.779 174.700 0.181 0.000 1.046 218 T CA 0.884 63.056 62.100 0.119 0.000 1.139 218 T CB -0.358 68.573 68.868 0.105 0.000 0.871 218 T HN 0.288 nan 8.240 nan 0.000 0.454 219 A N 2.187 125.064 122.820 0.095 0.000 1.883 219 A HA 0.215 4.525 4.320 -0.016 0.000 0.217 219 A C 2.876 180.513 177.584 0.088 0.000 1.186 219 A CA 2.240 54.327 52.037 0.084 0.000 0.624 219 A CB -1.527 17.496 19.000 0.038 0.000 0.822 219 A HN 0.807 nan 8.150 nan 0.000 0.444 220 A N -0.267 122.584 122.820 0.052 0.000 1.902 220 A HA 0.140 4.450 4.320 -0.016 0.000 0.217 220 A C 2.514 180.103 177.584 0.009 0.000 1.181 220 A CA 2.206 54.259 52.037 0.026 0.000 0.623 220 A CB -1.049 17.957 19.000 0.011 0.000 0.818 220 A HN 1.140 nan 8.150 nan 0.000 0.443 221 A N -0.962 121.855 122.820 -0.004 0.000 1.933 221 A HA -0.157 4.153 4.320 -0.016 0.000 0.218 221 A C 1.932 179.391 177.584 -0.209 0.000 1.175 221 A CA 1.948 53.920 52.037 -0.109 0.000 0.628 221 A CB -0.774 18.139 19.000 -0.144 0.000 0.814 221 A HN 0.695 nan 8.150 nan 0.000 0.444 222 H N -0.979 118.088 119.070 -0.006 0.000 2.448 222 H HA 0.292 4.839 4.556 -0.016 0.000 0.292 222 H C 2.296 177.622 175.328 -0.004 0.000 1.035 222 H CA 0.963 57.009 56.048 -0.004 0.000 1.349 222 H CB -0.034 29.726 29.762 -0.003 0.000 1.425 222 H HN 0.499 nan 8.280 nan 0.000 0.539 223 A N 0.855 123.727 122.820 0.086 0.000 2.121 223 A HA 0.002 4.312 4.320 -0.016 0.000 0.218 223 A C 2.370 179.965 177.584 0.017 0.000 1.154 223 A CA 1.079 53.144 52.037 0.047 0.000 0.679 223 A CB -0.752 18.269 19.000 0.036 0.000 0.795 223 A HN 0.452 nan 8.150 nan 0.000 0.458 224 A N 0.092 122.909 122.820 -0.005 0.000 2.070 224 A HA -0.066 4.244 4.320 -0.016 0.000 0.220 224 A C 2.305 179.880 177.584 -0.015 0.000 1.159 224 A CA 2.096 54.121 52.037 -0.019 0.000 0.656 224 A CB -1.334 17.641 19.000 -0.041 0.000 0.800 224 A HN 0.785 nan 8.150 nan 0.000 0.453 225 T N -2.341 112.207 114.554 -0.010 0.000 2.822 225 T HA -0.015 4.325 4.350 -0.016 0.000 0.270 225 T C 1.525 176.225 174.700 0.001 0.000 1.064 225 T CA 1.523 63.621 62.100 -0.004 0.000 1.131 225 T CB -0.402 68.470 68.868 0.006 0.000 0.858 225 T HN 0.626 nan 8.240 nan 0.000 0.483 226 A N 0.782 123.605 122.820 0.004 0.000 2.275 226 A HA 0.657 4.968 4.320 -0.016 0.000 0.212 226 A C 1.276 178.860 177.584 0.002 0.000 1.201 226 A CA 0.308 52.348 52.037 0.005 0.000 0.843 226 A CB -0.709 18.296 19.000 0.008 0.000 0.873 226 A HN 1.419 nan 8.150 nan 0.000 0.492 227 G N -2.623 106.176 108.800 -0.002 0.000 2.541 227 G HA2 0.304 4.254 3.960 -0.016 0.000 0.686 227 G HA3 0.304 4.254 3.960 -0.016 0.000 0.686 227 G C 0.730 175.627 174.900 -0.004 0.000 1.286 227 G CA -0.228 44.870 45.100 -0.004 0.000 0.894 227 G HN 1.180 nan 8.290 nan 0.000 0.575 228 A N -0.854 121.963 122.820 -0.005 0.000 1.898 228 A HA 0.034 4.344 4.320 -0.016 0.000 0.216 228 A C 2.286 179.869 177.584 -0.001 0.000 1.181 228 A CA 2.712 54.746 52.037 -0.005 0.000 0.620 228 A CB -0.461 18.535 19.000 -0.006 0.000 0.819 228 A HN 1.219 nan 8.150 nan 0.000 0.442 229 Q N -0.176 119.624 119.800 0.001 0.000 2.079 229 Q HA 0.003 4.333 4.340 -0.016 0.000 0.200 229 Q C 2.057 178.060 176.000 0.005 0.000 0.974 229 Q CA 1.964 57.769 55.803 0.003 0.000 0.840 229 Q CB -0.600 28.140 28.738 0.003 0.000 0.898 229 Q HN 0.558 nan 8.270 nan 0.000 0.430 230 A N 0.169 122.991 122.820 0.004 0.000 1.940 230 A HA -0.100 4.210 4.320 -0.016 0.000 0.219 230 A C 2.247 179.837 177.584 0.008 0.000 1.176 230 A CA 1.918 53.959 52.037 0.007 0.000 0.631 230 A CB -1.110 17.894 19.000 0.007 0.000 0.814 230 A HN 0.502 nan 8.150 nan 0.000 0.446 231 A N -0.363 122.460 122.820 0.005 0.000 1.873 231 A HA 0.013 4.323 4.320 -0.016 0.000 0.215 231 A C 2.182 179.771 177.584 0.007 0.000 1.186 231 A CA 1.410 53.450 52.037 0.005 0.000 0.616 231 A CB -0.619 18.379 19.000 -0.004 0.000 0.823 231 A HN 0.451 nan 8.150 nan 0.000 0.442 232 L N -0.397 120.830 121.223 0.007 0.000 2.046 232 L HA -0.208 4.122 4.340 -0.016 0.000 0.208 232 L C 2.093 178.970 176.870 0.011 0.000 1.077 232 L CA 1.535 56.381 54.840 0.011 0.000 0.747 232 L CB -0.621 41.445 42.059 0.011 0.000 0.896 232 L HN 0.318 nan 8.230 nan 0.000 0.432 233 D N -0.024 120.382 120.400 0.010 0.000 2.144 233 D HA -0.140 4.491 4.640 -0.016 0.000 0.200 233 D C 2.218 178.524 176.300 0.010 0.000 0.978 233 D CA 1.390 55.396 54.000 0.009 0.000 0.833 233 D CB -0.091 40.714 40.800 0.008 0.000 0.961 233 D HN 0.312 nan 8.370 nan 0.000 0.470 234 A N 1.101 123.928 122.820 0.012 0.000 1.877 234 A HA -0.069 4.241 4.320 -0.016 0.000 0.216 234 A C 2.324 179.916 177.584 0.013 0.000 1.186 234 A CA 2.345 54.390 52.037 0.014 0.000 0.620 234 A CB -0.840 18.172 19.000 0.020 0.000 0.822 234 A HN 0.235 nan 8.150 nan 0.000 0.443 235 A N -0.349 122.479 122.820 0.013 0.000 1.902 235 A HA -0.163 4.147 4.320 -0.016 0.000 0.217 235 A C 2.192 179.781 177.584 0.008 0.000 1.181 235 A CA 2.201 54.245 52.037 0.012 0.000 0.623 235 A CB -0.439 18.569 19.000 0.013 0.000 0.818 235 A HN 0.461 nan 8.150 nan 0.000 0.443 236 R N 0.223 120.729 120.500 0.009 0.000 2.092 236 R HA 0.022 4.353 4.340 -0.016 0.000 0.231 236 R C 2.094 178.396 176.300 0.005 0.000 1.119 236 R CA 1.817 57.921 56.100 0.008 0.000 0.970 236 R CB -0.907 29.399 30.300 0.010 0.000 0.864 236 R HN 0.385 nan 8.270 nan 0.000 0.440 237 A N -0.209 122.614 122.820 0.005 0.000 1.902 237 A HA -0.103 4.207 4.320 -0.016 0.000 0.217 237 A C 2.306 179.891 177.584 0.002 0.000 1.181 237 A CA 1.813 53.852 52.037 0.004 0.000 0.623 237 A CB -0.765 18.238 19.000 0.004 0.000 0.818 237 A HN 0.176 nan 8.150 nan 0.000 0.443 238 V N 0.073 119.988 119.914 0.002 0.000 2.295 238 V HA -0.266 3.845 4.120 -0.016 0.000 0.246 238 V C 2.574 178.666 176.094 -0.003 0.000 1.049 238 V CA 2.024 64.325 62.300 0.000 0.000 1.024 238 V CB -0.816 31.008 31.823 0.002 0.000 0.648 238 V HN 0.566 nan 8.190 nan 0.000 0.447 239 L N -0.253 120.968 121.223 -0.003 0.000 2.046 239 L HA -0.176 4.154 4.340 -0.016 0.000 0.208 239 L C 2.283 179.150 176.870 -0.006 0.000 1.077 239 L CA 1.468 56.304 54.840 -0.007 0.000 0.747 239 L CB -0.747 41.306 42.059 -0.010 0.000 0.896 239 L HN 0.309 nan 8.230 nan 0.000 0.432 240 D N 0.233 120.631 120.400 -0.003 0.000 2.263 240 D HA -0.122 4.509 4.640 -0.016 0.000 0.208 240 D C 1.986 178.284 176.300 -0.003 0.000 0.971 240 D CA 1.242 55.240 54.000 -0.003 0.000 0.867 240 D CB 0.102 40.902 40.800 -0.001 0.000 0.929 240 D HN 0.327 nan 8.370 nan 0.000 0.492 241 A N -0.141 122.677 122.820 -0.003 0.000 2.238 241 A HA 0.422 4.732 4.320 -0.016 0.000 0.208 241 A C 1.055 178.636 177.584 -0.005 0.000 1.177 241 A CA 0.334 52.369 52.037 -0.004 0.000 0.804 241 A CB 0.122 19.120 19.000 -0.003 0.000 0.823 241 A HN 0.142 nan 8.150 nan 0.000 0.482 242 A N 1.425 124.241 122.820 -0.006 0.000 2.304 242 A HA 0.663 4.973 4.320 -0.016 0.000 0.323 242 A C -2.631 174.948 177.584 -0.007 0.000 1.195 242 A CA -1.645 50.387 52.037 -0.007 0.000 0.826 242 A CB 0.556 19.550 19.000 -0.009 0.000 1.184 242 A HN 0.214 nan 8.150 nan 0.000 0.496 243 P HA 0.434 nan 4.420 nan 0.000 0.286 243 P C 0.629 177.925 177.300 -0.008 0.000 1.261 243 P CA 0.748 63.844 63.100 -0.006 0.000 0.821 243 P CB 1.286 32.983 31.700 -0.005 0.000 1.013 244 G N 0.889 109.684 108.800 -0.008 0.000 2.198 244 G HA2 -0.171 3.779 3.960 -0.016 0.000 0.260 244 G HA3 -0.171 3.779 3.960 -0.016 0.000 0.260 244 G C -0.213 174.680 174.900 -0.012 0.000 1.025 244 G CA 0.001 45.096 45.100 -0.009 0.000 0.769 244 G HN 0.523 nan 8.290 nan 0.000 0.507 245 V N 0.552 120.457 119.914 -0.015 0.000 2.304 245 V HA 0.704 4.814 4.120 -0.016 0.000 0.278 245 V C 0.616 176.695 176.094 -0.024 0.000 1.018 245 V CA -0.350 61.938 62.300 -0.020 0.000 0.814 245 V CB 1.326 33.137 31.823 -0.020 0.000 1.021 245 V HN 1.037 nan 8.190 nan 0.000 0.440 246 A N 5.436 128.239 122.820 -0.028 0.000 2.316 246 A HA 0.613 4.924 4.320 -0.016 0.000 0.311 246 A C -0.088 177.471 177.584 -0.043 0.000 1.339 246 A CA -0.309 51.711 52.037 -0.028 0.000 0.960 246 A CB 0.326 19.311 19.000 -0.025 0.000 1.152 246 A HN 0.621 nan 8.150 nan 0.000 0.547 247 V N 3.980 123.871 119.914 -0.039 0.000 2.439 247 V HA 0.039 4.149 4.120 -0.016 0.000 0.271 247 V C 0.593 176.654 176.094 -0.055 0.000 1.040 247 V CA 0.139 62.403 62.300 -0.060 0.000 1.002 247 V CB 0.652 32.452 31.823 -0.038 0.000 1.000 247 V HN 0.917 nan 8.190 nan 0.000 0.477 248 D N 3.066 123.400 120.400 -0.110 0.000 2.162 248 D HA 0.065 4.695 4.640 -0.016 0.000 0.205 248 D C 0.100 176.427 176.300 0.045 0.000 0.964 248 D CA 1.558 55.523 54.000 -0.058 0.000 0.847 248 D CB 0.226 40.972 40.800 -0.089 0.000 0.988 248 D HN 0.733 nan 8.370 nan 0.000 0.480 249 Y N -1.777 118.532 120.300 0.014 0.000 2.609 249 Y HA 0.594 5.134 4.550 -0.016 0.000 0.336 249 Y C -1.745 174.163 175.900 0.014 0.000 1.129 249 Y CA -1.736 56.374 58.100 0.016 0.000 1.040 249 Y CB 1.110 39.584 38.460 0.022 0.000 1.310 249 Y HN -0.231 nan 8.280 nan 0.000 0.460 250 L N 2.064 123.443 121.223 0.260 0.000 2.568 250 L HA 0.595 4.925 4.340 -0.016 0.000 0.262 250 L C -1.742 175.222 176.870 0.157 0.000 0.980 250 L CA -0.208 54.736 54.840 0.173 0.000 0.882 250 L CB 1.645 43.746 42.059 0.070 0.000 1.198 250 L HN 0.823 nan 8.230 nan 0.000 0.425 251 E N 4.364 124.665 120.200 0.168 0.000 2.256 251 E HA 0.420 4.760 4.350 -0.016 0.000 0.268 251 E C -1.662 174.963 176.600 0.041 0.000 0.877 251 E CA -1.010 55.437 56.400 0.077 0.000 0.757 251 E CB 3.083 32.797 29.700 0.023 0.000 1.183 251 E HN 0.462 nan 8.360 nan 0.000 0.418 252 L N 3.604 124.837 121.223 0.016 0.000 2.282 252 L HA 0.433 4.763 4.340 -0.016 0.000 0.288 252 L C -0.743 176.122 176.870 -0.009 0.000 1.033 252 L CA -0.076 54.763 54.840 -0.002 0.000 0.807 252 L CB 0.424 42.480 42.059 -0.004 0.000 1.209 252 L HN 0.428 nan 8.230 nan 0.000 0.423 253 R N 2.040 122.531 120.500 -0.016 0.000 2.905 253 R HA 0.437 4.767 4.340 -0.016 0.000 0.260 253 R C -1.045 175.251 176.300 -0.007 0.000 1.086 253 R CA -0.852 55.242 56.100 -0.010 0.000 0.978 253 R CB 1.082 31.381 30.300 -0.003 0.000 1.215 253 R HN 0.784 nan 8.270 nan 0.000 0.480 254 D N -0.282 120.120 120.400 0.002 0.000 2.393 254 D HA 0.009 4.639 4.640 -0.016 0.000 0.246 254 D C 1.473 177.797 176.300 0.040 0.000 1.275 254 D CA -0.374 53.632 54.000 0.009 0.000 0.979 254 D CB 0.414 41.217 40.800 0.005 0.000 1.101 254 D HN 0.583 nan 8.370 nan 0.000 0.505 255 I N -3.500 117.102 120.570 0.053 0.000 2.614 255 I HA 0.124 4.285 4.170 -0.016 0.000 0.258 255 I C 1.542 177.769 176.117 0.183 0.000 1.189 255 I CA 1.128 62.505 61.300 0.130 0.000 1.462 255 I CB -0.475 37.590 38.000 0.108 0.000 1.092 255 I HN 0.365 nan 8.210 nan 0.000 0.442 256 G N 0.824 109.670 108.800 0.076 0.000 3.189 256 G HA2 0.359 4.310 3.960 -0.016 0.000 0.225 256 G HA3 0.359 4.310 3.960 -0.016 0.000 0.225 256 G C 0.944 175.850 174.900 0.010 0.000 1.159 256 G CA -0.204 44.907 45.100 0.018 0.000 0.763 256 G HN 0.475 nan 8.290 nan 0.000 0.549 257 L N -1.493 119.764 121.223 0.058 0.000 4.560 257 L HA -0.169 4.161 4.340 -0.016 0.000 0.415 257 L C 1.580 178.443 176.870 -0.011 0.000 1.123 257 L CA -0.082 54.777 54.840 0.032 0.000 0.991 257 L CB -1.909 40.164 42.059 0.023 0.000 2.127 257 L HN 0.355 nan 8.230 nan 0.000 0.765 258 G N -0.041 108.752 108.800 -0.012 0.000 2.553 258 G HA2 0.472 4.423 3.960 -0.016 0.000 0.278 258 G HA3 0.472 4.423 3.960 -0.016 0.000 0.278 258 G C -2.389 172.503 174.900 -0.015 0.000 1.349 258 G CA -0.706 44.383 45.100 -0.019 0.000 1.037 258 G HN 0.015 nan 8.290 nan 0.000 0.508 259 P HA 0.127 nan 4.420 nan 0.000 0.268 259 P C -0.045 177.249 177.300 -0.010 0.000 1.205 259 P CA -0.307 62.785 63.100 -0.013 0.000 0.771 259 P CB 0.524 32.216 31.700 -0.013 0.000 0.858 260 M N 6.074 125.668 119.600 -0.010 0.000 2.269 260 M HA 0.174 4.644 4.480 -0.016 0.000 0.350 260 M C -2.080 174.215 176.300 -0.008 0.000 1.429 260 M CA -1.727 53.568 55.300 -0.009 0.000 1.063 260 M CB -0.556 32.038 32.600 -0.010 0.000 1.841 260 M HN 0.213 nan 8.290 nan 0.000 0.455 261 P HA 0.073 nan 4.420 nan 0.000 0.274 261 P C 0.555 177.850 177.300 -0.007 0.000 1.246 261 P CA -0.251 62.844 63.100 -0.007 0.000 0.795 261 P CB 0.620 32.316 31.700 -0.007 0.000 1.006 262 L N -0.503 120.716 121.223 -0.007 0.000 2.079 262 L HA -0.137 4.193 4.340 -0.016 0.000 0.210 262 L C 1.456 178.322 176.870 -0.007 0.000 1.081 262 L CA 1.502 56.338 54.840 -0.006 0.000 0.752 262 L CB -0.625 41.431 42.059 -0.005 0.000 0.896 262 L HN 0.602 nan 8.230 nan 0.000 0.433 263 N N -1.736 116.959 118.700 -0.007 0.000 3.102 263 N HA 0.546 5.276 4.740 -0.016 0.000 0.299 263 N C 0.003 175.507 175.510 -0.010 0.000 1.482 263 N CA 0.010 53.055 53.050 -0.009 0.000 0.785 263 N CB 2.168 40.650 38.487 -0.007 0.000 1.680 263 N HN 0.021 nan 8.380 nan 0.000 0.594 264 G N 0.069 108.862 108.800 -0.011 0.000 2.587 264 G HA2 -0.174 3.776 3.960 -0.016 0.000 0.212 264 G HA3 -0.174 3.776 3.960 -0.016 0.000 0.212 264 G C -1.125 173.766 174.900 -0.015 0.000 1.327 264 G CA -0.388 44.705 45.100 -0.011 0.000 0.898 264 G HN 0.680 nan 8.290 nan 0.000 0.551 265 S N 0.208 115.901 115.700 -0.012 0.000 2.562 265 S HA 0.730 5.191 4.470 -0.016 0.000 0.275 265 S C 0.736 175.326 174.600 -0.017 0.000 1.281 265 S CA 0.513 58.704 58.200 -0.015 0.000 1.045 265 S CB 1.265 64.461 63.200 -0.006 0.000 0.962 265 S HN 1.834 nan 8.310 nan 0.000 0.503 266 G N 1.018 109.800 108.800 -0.031 0.000 2.788 266 G HA2 0.712 4.662 3.960 -0.016 0.000 0.293 266 G HA3 0.712 4.662 3.960 -0.016 0.000 0.293 266 G C -1.645 173.207 174.900 -0.081 0.000 1.392 266 G CA -0.806 44.271 45.100 -0.039 0.000 0.810 266 G HN 0.526 nan 8.290 nan 0.000 0.508 267 R N -1.041 119.397 120.500 -0.103 0.000 2.574 267 R HA 0.645 4.975 4.340 -0.016 0.000 0.288 267 R C -1.829 174.395 176.300 -0.127 0.000 1.004 267 R CA -0.656 55.323 56.100 -0.201 0.000 0.895 267 R CB 1.727 31.779 30.300 -0.413 0.000 1.191 267 R HN 0.534 nan 8.270 nan 0.000 0.444 268 L N 5.198 126.354 121.223 -0.112 0.000 2.287 268 L HA 0.618 4.948 4.340 -0.016 0.000 0.287 268 L C -1.746 175.112 176.870 -0.020 0.000 1.022 268 L CA -0.392 54.422 54.840 -0.043 0.000 0.814 268 L CB 1.284 43.326 42.059 -0.028 0.000 1.217 268 L HN 0.620 nan 8.230 nan 0.000 0.420 269 L N 5.828 127.085 121.223 0.057 0.000 2.362 269 L HA 0.799 5.129 4.340 -0.016 0.000 0.271 269 L C -0.546 176.460 176.870 0.226 0.000 1.002 269 L CA -0.626 54.306 54.840 0.153 0.000 0.818 269 L CB 1.947 44.148 42.059 0.236 0.000 1.298 269 L HN 0.412 nan 8.230 nan 0.000 0.420 270 V N 1.479 121.463 119.914 0.117 0.000 2.925 270 V HA 0.977 5.087 4.120 -0.016 0.000 0.311 270 V C -1.283 174.620 176.094 -0.319 0.000 1.104 270 V CA -0.250 62.006 62.300 -0.073 0.000 0.954 270 V CB 2.082 33.874 31.823 -0.051 0.000 1.022 270 V HN 0.915 nan 8.190 nan 0.000 0.427 271 A N 4.357 126.768 122.820 -0.681 0.000 2.422 271 A HA 1.050 5.360 4.320 -0.016 0.000 0.302 271 A C -0.629 176.737 177.584 -0.363 0.000 1.041 271 A CA 0.005 51.697 52.037 -0.575 0.000 0.708 271 A CB 1.832 20.273 19.000 -0.933 0.000 1.257 271 A HN 2.201 nan 8.150 nan 0.000 0.414 272 A N 1.785 124.486 122.820 -0.199 0.000 2.587 272 A HA 0.843 5.153 4.320 -0.016 0.000 0.293 272 A C -0.772 176.762 177.584 -0.083 0.000 1.087 272 A CA -0.719 51.241 52.037 -0.127 0.000 0.692 272 A CB 1.309 20.253 19.000 -0.093 0.000 1.291 272 A HN 0.798 nan 8.150 nan 0.000 0.407 273 R N 0.205 120.668 120.500 -0.062 0.000 2.393 273 R HA 0.604 4.934 4.340 -0.016 0.000 0.310 273 R C -1.664 174.618 176.300 -0.030 0.000 0.968 273 R CA -0.554 55.521 56.100 -0.043 0.000 0.867 273 R CB 1.378 31.655 30.300 -0.039 0.000 1.124 273 R HN 0.452 nan 8.270 nan 0.000 0.450 274 L N 3.101 124.312 121.223 -0.021 0.000 2.324 274 L HA 0.382 4.712 4.340 -0.016 0.000 0.274 274 L C 0.961 177.826 176.870 -0.009 0.000 1.012 274 L CA 0.261 55.094 54.840 -0.012 0.000 0.859 274 L CB 1.445 43.501 42.059 -0.005 0.000 1.224 274 L HN 0.960 nan 8.230 nan 0.000 0.429 275 G N 2.525 111.318 108.800 -0.013 0.000 2.596 275 G HA2 -0.403 3.547 3.960 -0.016 0.000 0.304 275 G HA3 -0.403 3.547 3.960 -0.016 0.000 0.304 275 G C 0.778 175.663 174.900 -0.025 0.000 1.189 275 G CA 0.624 45.715 45.100 -0.015 0.000 0.986 275 G HN 0.702 nan 8.290 nan 0.000 0.548 276 T N -2.031 112.503 114.554 -0.034 0.000 3.086 276 T HA 0.467 4.807 4.350 -0.016 0.000 0.250 276 T C 0.770 175.436 174.700 -0.057 0.000 1.074 276 T CA 1.333 63.401 62.100 -0.053 0.000 0.988 276 T CB 0.191 69.013 68.868 -0.076 0.000 0.988 276 T HN 0.741 nan 8.240 nan 0.000 0.530 277 T N 2.814 117.350 114.554 -0.031 0.000 2.733 277 T HA 0.441 4.781 4.350 -0.016 0.000 0.294 277 T C -0.293 174.400 174.700 -0.012 0.000 0.956 277 T CA -0.603 61.492 62.100 -0.008 0.000 0.987 277 T CB 1.330 70.225 68.868 0.045 0.000 0.920 277 T HN 0.267 nan 8.240 nan 0.000 0.470 278 R N 3.823 124.312 120.500 -0.018 0.000 2.229 278 R HA 0.563 4.893 4.340 -0.016 0.000 0.328 278 R C -0.913 175.377 176.300 -0.017 0.000 1.009 278 R CA -0.468 55.614 56.100 -0.030 0.000 0.864 278 R CB 0.357 30.632 30.300 -0.043 0.000 1.085 278 R HN 0.570 nan 8.270 nan 0.000 0.453 279 L N 5.741 126.946 121.223 -0.030 0.000 2.342 279 L HA 0.570 4.900 4.340 -0.016 0.000 0.271 279 L C -0.684 176.163 176.870 -0.039 0.000 1.008 279 L CA -1.019 53.809 54.840 -0.018 0.000 0.818 279 L CB 1.771 43.820 42.059 -0.017 0.000 1.296 279 L HN 0.499 nan 8.230 nan 0.000 0.427 280 L N 1.444 122.663 121.223 -0.006 0.000 2.354 280 L HA 0.697 5.027 4.340 -0.016 0.000 0.264 280 L C -1.184 175.701 176.870 0.025 0.000 1.008 280 L CA -0.598 54.244 54.840 0.003 0.000 0.819 280 L CB 2.291 44.391 42.059 0.069 0.000 1.339 280 L HN 0.515 nan 8.230 nan 0.000 0.420 281 D N 0.549 120.966 120.400 0.029 0.000 2.639 281 D HA 0.491 5.122 4.640 -0.016 0.000 0.271 281 D C -1.840 174.489 176.300 0.049 0.000 1.254 281 D CA -0.306 53.717 54.000 0.039 0.000 0.810 281 D CB 2.704 43.513 40.800 0.015 0.000 1.351 281 D HN 0.716 nan 8.370 nan 0.000 0.427 282 N N -0.086 118.633 118.700 0.031 0.000 2.961 282 N HA 0.609 5.339 4.740 -0.016 0.000 0.245 282 N C -1.807 173.670 175.510 -0.054 0.000 1.404 282 N CA -0.763 52.279 53.050 -0.015 0.000 0.880 282 N CB 1.555 40.025 38.487 -0.029 0.000 1.461 282 N HN 0.405 nan 8.380 nan 0.000 0.510 283 I N -0.170 120.337 120.570 -0.105 0.000 2.841 283 I HA 0.710 4.870 4.170 -0.016 0.000 0.298 283 I C -0.848 175.182 176.117 -0.144 0.000 1.304 283 I CA -1.053 60.190 61.300 -0.095 0.000 1.019 283 I CB 2.049 40.022 38.000 -0.045 0.000 1.282 283 I HN 0.983 nan 8.210 nan 0.000 0.432 284 A N 7.238 129.984 122.820 -0.123 0.000 2.511 284 A HA 0.506 4.817 4.320 -0.016 0.000 0.242 284 A C -0.670 176.858 177.584 -0.094 0.000 1.069 284 A CA 0.282 52.252 52.037 -0.113 0.000 0.763 284 A CB -0.023 18.936 19.000 -0.068 0.000 1.001 284 A HN 0.466 nan 8.150 nan 0.000 0.498 285 I N 1.881 122.398 120.570 -0.087 0.000 2.582 285 I HA 0.389 4.549 4.170 -0.016 0.000 0.292 285 I C -0.648 175.432 176.117 -0.061 0.000 1.066 285 I CA -0.516 60.739 61.300 -0.075 0.000 1.053 285 I CB 1.986 39.949 38.000 -0.063 0.000 1.241 285 I HN 0.599 nan 8.210 nan 0.000 0.421 286 E N 5.753 125.916 120.200 -0.061 0.000 2.185 286 E HA 0.407 4.747 4.350 -0.016 0.000 0.261 286 E C -0.643 175.934 176.600 -0.039 0.000 0.879 286 E CA -0.731 55.642 56.400 -0.045 0.000 0.756 286 E CB 2.610 32.282 29.700 -0.046 0.000 1.152 286 E HN 0.266 nan 8.360 nan 0.000 0.416 287 I N 2.391 122.944 120.570 -0.028 0.000 2.322 287 I HA 0.317 4.477 4.170 -0.016 0.000 0.292 287 I C 1.152 177.259 176.117 -0.017 0.000 1.060 287 I CA 0.694 61.981 61.300 -0.022 0.000 1.309 287 I CB -0.161 37.828 38.000 -0.018 0.000 1.415 287 I HN 0.665 nan 8.210 nan 0.000 0.492 288 G N 0.000 108.790 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925