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 3ivx_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXX XXXTPDDDLA 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 0.000 177.572 177.584 -0.020 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 I N 2.614 123.169 120.570 -0.025 0.000 2.588 3 I HA 0.258 4.419 4.170 -0.016 0.000 0.283 3 I C -1.689 174.418 176.117 -0.016 0.000 1.119 3 I CA -1.314 59.962 61.300 -0.040 0.000 1.419 3 I CB 0.688 38.658 38.000 -0.051 0.000 1.394 3 I HN 0.459 nan 8.210 nan 0.000 0.562 4 P HA 0.062 nan 4.420 nan 0.000 0.268 4 P C -0.635 176.716 177.300 0.084 0.000 1.208 4 P CA -0.357 62.768 63.100 0.041 0.000 0.777 4 P CB 0.432 32.148 31.700 0.027 0.000 0.875 5 A N 2.440 125.322 122.820 0.104 0.000 2.546 5 A HA 0.269 4.579 4.320 -0.016 0.000 0.243 5 A C -0.503 177.133 177.584 0.087 0.000 1.063 5 A CA 0.457 52.504 52.037 0.016 0.000 0.757 5 A CB -0.913 18.080 19.000 -0.011 0.000 0.991 5 A HN 0.511 nan 8.150 nan 0.000 0.503 6 F N 3.982 123.783 119.950 -0.248 0.000 2.562 6 F HA 0.422 4.940 4.527 -0.015 0.000 0.319 6 F C -0.606 174.988 175.800 -0.343 0.000 1.154 6 F CA -0.602 57.304 58.000 -0.157 0.000 0.931 6 F CB 1.466 40.458 39.000 -0.014 0.000 1.198 6 F HN 0.640 nan 8.300 nan 0.000 0.444 7 H N 6.391 125.080 119.070 -0.634 0.000 2.623 7 H HA 0.304 4.851 4.556 -0.015 0.000 0.299 7 H C -2.544 172.269 175.328 -0.858 0.000 1.052 7 H CA -1.929 53.793 56.048 -0.544 0.000 1.231 7 H CB 0.965 30.560 29.762 -0.278 0.000 1.389 7 H HN 0.340 nan 8.280 nan 0.000 0.469 8 P HA -0.018 nan 4.420 nan 0.000 0.266 8 P C 1.144 178.347 177.300 -0.161 0.000 1.195 8 P CA 0.834 63.734 63.100 -0.333 0.000 0.768 8 P CB 0.586 32.290 31.700 0.006 0.000 0.838 9 G N 1.025 109.776 108.800 -0.081 0.000 2.175 9 G HA2 -0.267 3.683 3.960 -0.016 0.000 0.265 9 G HA3 -0.267 3.683 3.960 -0.016 0.000 0.265 9 G C -0.032 174.830 174.900 -0.063 0.000 0.979 9 G CA 0.148 45.223 45.100 -0.042 0.000 0.663 9 G HN 0.576 nan 8.290 nan 0.000 0.533 10 E N -1.341 118.791 120.200 -0.112 0.000 2.281 10 E HA 0.639 4.979 4.350 -0.016 0.000 0.262 10 E C -0.525 176.031 176.600 -0.073 0.000 0.933 10 E CA -1.271 55.074 56.400 -0.091 0.000 0.809 10 E CB 1.712 31.349 29.700 -0.104 0.000 1.242 10 E HN 0.130 nan 8.360 nan 0.000 0.418 11 L N 2.660 123.855 121.223 -0.047 0.000 2.325 11 L HA 0.196 4.526 4.340 -0.016 0.000 0.284 11 L C -0.936 175.904 176.870 -0.049 0.000 1.089 11 L CA 0.127 54.952 54.840 -0.024 0.000 0.836 11 L CB -0.203 41.845 42.059 -0.019 0.000 1.184 11 L HN 0.352 nan 8.230 nan 0.000 0.444 12 N N 4.663 123.343 118.700 -0.034 0.000 2.419 12 N HA 0.342 5.072 4.740 -0.016 0.000 0.277 12 N C -1.193 174.145 175.510 -0.288 0.000 1.006 12 N CA -0.433 52.529 53.050 -0.147 0.000 0.923 12 N CB 2.236 40.730 38.487 0.011 0.000 1.140 12 N HN 0.316 nan 8.380 nan 0.000 0.488 13 V N 3.556 123.213 119.914 -0.428 0.000 2.417 13 V HA 0.417 4.527 4.120 -0.016 0.000 0.291 13 V C -1.068 174.741 176.094 -0.474 0.000 1.024 13 V CA -0.572 61.555 62.300 -0.289 0.000 0.861 13 V CB 0.439 32.194 31.823 -0.112 0.000 0.985 13 V HN 0.498 nan 8.190 nan 0.000 0.436 14 Y N 1.848 122.246 120.300 0.163 0.000 2.406 14 Y HA 0.429 4.971 4.550 -0.013 0.000 0.340 14 Y C 1.001 177.062 175.900 0.268 0.000 0.975 14 Y CA -0.662 57.549 58.100 0.185 0.000 1.056 14 Y CB 2.467 41.025 38.460 0.164 0.000 1.210 14 Y HN 0.507 nan 8.280 nan 0.000 0.448 15 S N 0.936 116.837 115.700 0.334 0.000 2.497 15 S HA 0.282 4.742 4.470 -0.016 0.000 0.218 15 S C 0.680 175.451 174.600 0.284 0.000 1.023 15 S CA 0.068 58.404 58.200 0.227 0.000 0.913 15 S CB 0.349 63.615 63.200 0.111 0.000 0.800 15 S HN 0.661 nan 8.310 nan 0.000 0.505 16 A N 2.636 125.632 122.820 0.293 0.000 2.309 16 A HA 0.542 4.853 4.320 -0.016 0.000 0.290 16 A C -1.730 175.993 177.584 0.232 0.000 1.206 16 A CA -1.511 50.653 52.037 0.212 0.000 0.850 16 A CB 0.336 19.408 19.000 0.120 0.000 1.118 16 A HN 0.041 nan 8.150 nan 0.000 0.523 17 P HA -0.183 nan 4.420 nan 0.000 0.216 17 P C 1.764 178.973 177.300 -0.151 0.000 1.153 17 P CA 2.078 65.193 63.100 0.024 0.000 0.858 17 P CB 0.229 31.977 31.700 0.080 0.000 0.789 18 G N -0.487 108.268 108.800 -0.075 0.000 2.422 18 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.218 18 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.218 18 G C 1.249 176.058 174.900 -0.152 0.000 1.146 18 G CA 0.967 46.006 45.100 -0.103 0.000 0.769 18 G HN 0.186 nan 8.290 nan 0.000 0.547 19 D N -0.133 120.187 120.400 -0.134 0.000 2.097 19 D HA -0.084 4.546 4.640 -0.016 0.000 0.197 19 D C 2.604 178.617 176.300 -0.479 0.000 0.984 19 D CA 0.749 54.618 54.000 -0.219 0.000 0.826 19 D CB -0.687 40.080 40.800 -0.056 0.000 0.973 19 D HN 0.111 nan 8.370 nan 0.000 0.460 20 V N 0.771 120.379 119.914 -0.510 0.000 2.407 20 V HA -0.213 3.897 4.120 -0.016 0.000 0.248 20 V C 2.172 177.970 176.094 -0.493 0.000 1.055 20 V CA 2.019 63.937 62.300 -0.637 0.000 1.049 20 V CB -0.476 30.904 31.823 -0.738 0.000 0.662 20 V HN 0.190 nan 8.190 nan 0.000 0.455 21 A N -0.383 122.194 122.820 -0.405 0.000 1.877 21 A HA -0.238 4.072 4.320 -0.016 0.000 0.216 21 A C 1.968 179.400 177.584 -0.253 0.000 1.186 21 A CA 2.046 53.907 52.037 -0.294 0.000 0.620 21 A CB -0.744 18.120 19.000 -0.228 0.000 0.822 21 A HN 0.599 nan 8.150 nan 0.000 0.443 22 D N -0.363 119.888 120.400 -0.248 0.000 2.117 22 D HA -0.096 4.534 4.640 -0.016 0.000 0.197 22 D C 2.062 178.216 176.300 -0.244 0.000 0.987 22 D CA 1.439 55.315 54.000 -0.208 0.000 0.829 22 D CB -0.442 40.253 40.800 -0.175 0.000 0.961 22 D HN 0.217 nan 8.370 nan 0.000 0.460 23 V N 0.472 120.180 119.914 -0.343 0.000 2.379 23 V HA -0.180 3.930 4.120 -0.016 0.000 0.245 23 V C 2.572 178.443 176.094 -0.373 0.000 1.044 23 V CA 1.674 63.743 62.300 -0.385 0.000 1.036 23 V CB -0.427 31.076 31.823 -0.534 0.000 0.664 23 V HN 0.186 nan 8.190 nan 0.000 0.453 24 S N -0.375 115.124 115.700 -0.335 0.000 2.368 24 S HA -0.254 4.207 4.470 -0.016 0.000 0.225 24 S C 2.247 176.721 174.600 -0.210 0.000 1.030 24 S CA 1.852 59.893 58.200 -0.265 0.000 0.999 24 S CB -0.317 62.745 63.200 -0.229 0.000 0.844 24 S HN 0.512 nan 8.310 nan 0.000 0.459 25 R N 0.437 120.823 120.500 -0.190 0.000 2.073 25 R HA -0.060 4.270 4.340 -0.016 0.000 0.234 25 R C 2.470 178.686 176.300 -0.139 0.000 1.134 25 R CA 1.403 57.417 56.100 -0.144 0.000 0.952 25 R CB -0.789 29.435 30.300 -0.127 0.000 0.850 25 R HN 0.477 nan 8.270 nan 0.000 0.433 26 A N 1.219 123.942 122.820 -0.161 0.000 1.917 26 A HA -0.186 4.124 4.320 -0.016 0.000 0.219 26 A C 2.247 179.736 177.584 -0.158 0.000 1.182 26 A CA 1.406 53.355 52.037 -0.146 0.000 0.633 26 A CB -0.628 18.279 19.000 -0.155 0.000 0.819 26 A HN 0.355 nan 8.150 nan 0.000 0.448 27 L N -1.565 119.522 121.223 -0.227 0.000 2.056 27 L HA -0.175 4.155 4.340 -0.016 0.000 0.207 27 L C 2.789 179.580 176.870 -0.132 0.000 1.078 27 L CA 1.699 56.406 54.840 -0.222 0.000 0.749 27 L CB -0.371 41.490 42.059 -0.329 0.000 0.901 27 L HN 0.386 nan 8.230 nan 0.000 0.433 28 R N 0.615 121.043 120.500 -0.120 0.000 2.091 28 R HA -0.151 4.179 4.340 -0.016 0.000 0.238 28 R C 2.122 178.385 176.300 -0.063 0.000 1.136 28 R CA 1.576 57.627 56.100 -0.081 0.000 0.959 28 R CB -0.611 29.642 30.300 -0.078 0.000 0.856 28 R HN 0.264 nan 8.270 nan 0.000 0.437 29 L N 0.016 121.198 121.223 -0.068 0.000 2.191 29 L HA -0.103 4.227 4.340 -0.016 0.000 0.212 29 L C 1.937 178.783 176.870 -0.041 0.000 1.103 29 L CA 1.727 56.536 54.840 -0.052 0.000 0.769 29 L CB -0.688 41.338 42.059 -0.054 0.000 0.908 29 L HN 0.428 nan 8.230 nan 0.000 0.438 30 T N -4.133 110.394 114.554 -0.045 0.000 3.129 30 T HA 0.267 4.608 4.350 -0.016 0.000 0.251 30 T C 1.400 176.089 174.700 -0.019 0.000 1.117 30 T CA 0.552 62.635 62.100 -0.027 0.000 1.034 30 T CB 0.652 69.505 68.868 -0.024 0.000 0.968 30 T HN 0.488 nan 8.240 nan 0.000 0.526 31 G N 1.487 110.272 108.800 -0.024 0.000 2.278 31 G HA2 -0.187 3.764 3.960 -0.016 0.000 0.210 31 G HA3 -0.187 3.764 3.960 -0.016 0.000 0.210 31 G C 0.238 175.131 174.900 -0.013 0.000 1.000 31 G CA -0.605 44.486 45.100 -0.014 0.000 0.635 31 G HN 0.564 nan 8.290 nan 0.000 0.495 32 R N 0.930 121.418 120.500 -0.020 0.000 2.623 32 R HA 0.329 4.659 4.340 -0.016 0.000 0.271 32 R C 0.198 176.487 176.300 -0.018 0.000 1.043 32 R CA -0.006 56.085 56.100 -0.015 0.000 1.083 32 R CB 0.229 30.512 30.300 -0.029 0.000 0.974 32 R HN 0.253 nan 8.270 nan 0.000 0.436 33 R N 1.682 122.182 120.500 -0.000 0.000 2.229 33 R HA 0.258 4.588 4.340 -0.016 0.000 0.328 33 R C -0.440 175.867 176.300 0.012 0.000 1.009 33 R CA -0.746 55.359 56.100 0.008 0.000 0.864 33 R CB 1.098 31.414 30.300 0.026 0.000 1.085 33 R HN 0.255 nan 8.270 nan 0.000 0.453 34 V N 5.497 125.412 119.914 0.001 0.000 2.406 34 V HA 0.257 4.368 4.120 -0.016 0.000 0.272 34 V C 0.408 176.531 176.094 0.047 0.000 1.043 34 V CA -0.200 62.100 62.300 -0.000 0.000 0.915 34 V CB 1.189 32.989 31.823 -0.039 0.000 0.988 34 V HN 0.538 nan 8.190 nan 0.000 0.466 35 M N 6.079 125.725 119.600 0.075 0.000 2.294 35 M HA 0.527 4.997 4.480 -0.016 0.000 0.335 35 M C -0.882 175.496 176.300 0.130 0.000 1.079 35 M CA -0.833 54.570 55.300 0.172 0.000 0.982 35 M CB 1.517 34.217 32.600 0.167 0.000 1.651 35 M HN 0.494 nan 8.290 nan 0.000 0.437 36 L N 4.090 125.418 121.223 0.174 0.000 2.322 36 L HA 0.688 5.018 4.340 -0.016 0.000 0.281 36 L C -1.193 175.741 176.870 0.107 0.000 1.014 36 L CA -0.407 54.495 54.840 0.102 0.000 0.815 36 L CB 1.628 43.722 42.059 0.058 0.000 1.247 36 L HN 0.470 nan 8.230 nan 0.000 0.421 37 V N 6.821 126.761 119.914 0.044 0.000 2.305 37 V HA 0.441 4.552 4.120 -0.016 0.000 0.275 37 V C -2.297 173.801 176.094 0.006 0.000 1.020 37 V CA -1.274 61.026 62.300 -0.001 0.000 0.811 37 V CB 1.216 33.030 31.823 -0.015 0.000 1.031 37 V HN 0.706 nan 8.190 nan 0.000 0.439 38 P HA 0.475 nan 4.420 nan 0.000 0.285 38 P C -0.243 177.129 177.300 0.120 0.000 1.259 38 P CA 0.063 63.210 63.100 0.078 0.000 0.794 38 P CB 1.229 33.013 31.700 0.139 0.000 0.940 39 T N -0.776 113.839 114.554 0.102 0.000 2.841 39 T HA 0.532 4.872 4.350 -0.016 0.000 0.296 39 T C 0.228 174.953 174.700 0.040 0.000 1.166 39 T CA -0.832 61.298 62.100 0.050 0.000 1.007 39 T CB 1.025 69.787 68.868 -0.176 0.000 1.253 39 T HN 0.159 nan 8.240 nan 0.000 0.511 40 M N 1.536 121.140 119.600 0.006 0.000 2.560 40 M HA 0.395 4.865 4.480 -0.016 0.000 0.297 40 M C 1.188 177.448 176.300 -0.068 0.000 1.201 40 M CA 0.065 55.358 55.300 -0.012 0.000 0.973 40 M CB -0.179 32.431 32.600 0.017 0.000 1.401 40 M HN 1.244 nan 8.290 nan 0.000 0.497 41 G N 1.366 110.078 108.800 -0.146 0.000 2.642 41 G HA2 -0.088 3.862 3.960 -0.016 0.000 0.231 41 G HA3 -0.088 3.862 3.960 -0.016 0.000 0.231 41 G C 0.157 174.954 174.900 -0.172 0.000 1.338 41 G CA -0.148 44.856 45.100 -0.161 0.000 0.883 41 G HN 1.120 nan 8.290 nan 0.000 0.570 42 A N -1.902 120.863 122.820 -0.092 0.000 2.362 42 A HA -0.017 4.293 4.320 -0.016 0.000 0.290 42 A C 0.720 178.271 177.584 -0.055 0.000 1.441 42 A CA 1.744 53.764 52.037 -0.029 0.000 0.743 42 A CB -1.946 17.076 19.000 0.036 0.000 1.125 42 A HN 1.860 nan 8.150 nan 0.000 0.378 43 L N 1.677 122.827 121.223 -0.122 0.000 2.416 43 L HA 0.558 4.888 4.340 -0.016 0.000 0.272 43 L C 0.932 177.876 176.870 0.124 0.000 1.161 43 L CA -0.076 54.677 54.840 -0.145 0.000 0.845 43 L CB 0.334 42.300 42.059 -0.155 0.000 1.119 43 L HN 0.836 nan 8.230 nan 0.000 0.464 44 H N -0.427 118.900 119.070 0.428 0.000 3.024 44 H HA 0.386 4.933 4.556 -0.016 0.000 0.305 44 H C 0.242 175.646 175.328 0.126 0.000 1.506 44 H CA -0.985 55.179 56.048 0.193 0.000 1.324 44 H CB 0.479 30.315 29.762 0.123 0.000 1.925 44 H HN 0.318 nan 8.280 nan 0.000 0.661 45 E N 0.246 120.645 120.200 0.332 0.000 2.153 45 E HA -0.090 4.250 4.350 -0.016 0.000 0.194 45 E C 2.116 178.829 176.600 0.189 0.000 0.988 45 E CA 1.209 57.719 56.400 0.183 0.000 0.811 45 E CB -0.675 29.078 29.700 0.088 0.000 0.746 45 E HN 0.864 nan 8.360 nan 0.000 0.466 46 G N 0.652 109.646 108.800 0.323 0.000 2.491 46 G HA2 -0.299 3.652 3.960 -0.016 0.000 0.218 46 G HA3 -0.299 3.652 3.960 -0.016 0.000 0.218 46 G C 1.259 176.173 174.900 0.024 0.000 1.180 46 G CA 1.371 46.570 45.100 0.165 0.000 0.774 46 G HN 0.384 nan 8.290 nan 0.000 0.562 47 H N 0.350 119.467 119.070 0.078 0.000 2.352 47 H HA 0.022 4.568 4.556 -0.016 0.000 0.299 47 H C 2.646 177.971 175.328 -0.006 0.000 1.097 47 H CA 1.321 57.348 56.048 -0.035 0.000 1.311 47 H CB -0.210 29.459 29.762 -0.153 0.000 1.377 47 H HN 0.280 nan 8.280 nan 0.000 0.504 48 L N 0.106 121.405 121.223 0.127 0.000 2.083 48 L HA -0.154 4.176 4.340 -0.016 0.000 0.209 48 L C 2.800 179.689 176.870 0.033 0.000 1.083 48 L CA 0.783 55.662 54.840 0.065 0.000 0.752 48 L CB -0.573 41.524 42.059 0.064 0.000 0.899 48 L HN 0.348 nan 8.230 nan 0.000 0.433 49 A N 0.572 123.419 122.820 0.046 0.000 1.933 49 A HA -0.150 4.161 4.320 -0.016 0.000 0.218 49 A C 2.298 179.886 177.584 0.007 0.000 1.175 49 A CA 1.447 53.502 52.037 0.031 0.000 0.628 49 A CB -0.661 18.369 19.000 0.049 0.000 0.814 49 A HN 0.369 nan 8.150 nan 0.000 0.444 50 L N -0.679 120.554 121.223 0.016 0.000 2.017 50 L HA -0.170 4.160 4.340 -0.016 0.000 0.208 50 L C 2.537 179.283 176.870 -0.206 0.000 1.073 50 L CA 1.258 56.080 54.840 -0.030 0.000 0.745 50 L CB -0.899 41.184 42.059 0.041 0.000 0.894 50 L HN 0.235 nan 8.230 nan 0.000 0.432 51 V N 0.072 119.910 119.914 -0.126 0.000 2.287 51 V HA -0.309 3.801 4.120 -0.016 0.000 0.248 51 V C 2.682 178.669 176.094 -0.178 0.000 1.053 51 V CA 1.890 64.096 62.300 -0.156 0.000 1.027 51 V CB -0.626 31.159 31.823 -0.063 0.000 0.646 51 V HN 0.407 nan 8.190 nan 0.000 0.447 52 R N -0.207 120.228 120.500 -0.109 0.000 2.096 52 R HA -0.102 4.229 4.340 -0.016 0.000 0.235 52 R C 2.427 178.660 176.300 -0.113 0.000 1.127 52 R CA 1.418 57.468 56.100 -0.082 0.000 0.968 52 R CB -0.597 29.684 30.300 -0.032 0.000 0.861 52 R HN 0.553 nan 8.270 nan 0.000 0.440 53 A N 1.198 123.930 122.820 -0.147 0.000 1.877 53 A HA -0.150 4.161 4.320 -0.016 0.000 0.216 53 A C 2.377 179.768 177.584 -0.321 0.000 1.186 53 A CA 1.759 53.717 52.037 -0.131 0.000 0.620 53 A CB -0.806 18.188 19.000 -0.010 0.000 0.822 53 A HN 0.403 nan 8.150 nan 0.000 0.443 54 A N -0.070 122.264 122.820 -0.811 0.000 1.883 54 A HA -0.201 4.109 4.320 -0.016 0.000 0.217 54 A C 2.075 179.502 177.584 -0.261 0.000 1.186 54 A CA 1.855 53.385 52.037 -0.846 0.000 0.624 54 A CB -0.495 17.959 19.000 -0.910 0.000 0.822 54 A HN 0.543 nan 8.150 nan 0.000 0.444 55 K N -0.619 119.669 120.400 -0.187 0.000 2.280 55 K HA -0.082 4.228 4.320 -0.016 0.000 0.202 55 K C 1.983 178.562 176.600 -0.035 0.000 1.047 55 K CA 0.920 57.159 56.287 -0.079 0.000 0.942 55 K CB -0.150 32.313 32.500 -0.061 0.000 0.739 55 K HN 0.424 nan 8.250 nan 0.000 0.457 56 R N 0.817 121.298 120.500 -0.032 0.000 2.189 56 R HA -0.003 4.328 4.340 -0.016 0.000 0.218 56 R C 0.461 176.778 176.300 0.029 0.000 1.074 56 R CA 0.376 56.479 56.100 0.006 0.000 0.991 56 R CB -0.098 30.214 30.300 0.020 0.000 0.883 56 R HN -0.053 nan 8.270 nan 0.000 0.457 57 V N 3.961 123.900 119.914 0.041 0.000 2.479 57 V HA 0.084 4.194 4.120 -0.016 0.000 0.281 57 V C -2.084 174.034 176.094 0.041 0.000 1.031 57 V CA -1.585 60.752 62.300 0.061 0.000 1.038 57 V CB 0.778 32.663 31.823 0.103 0.000 0.981 57 V HN -0.005 nan 8.190 nan 0.000 0.478 58 P HA 0.163 nan 4.420 nan 0.000 0.264 58 P C 0.934 178.250 177.300 0.028 0.000 1.193 58 P CA 1.288 64.405 63.100 0.028 0.000 0.763 58 P CB 0.522 32.237 31.700 0.025 0.000 0.810 59 G N 1.815 110.631 108.800 0.026 0.000 2.143 59 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.248 59 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.248 59 G C 0.299 175.216 174.900 0.027 0.000 0.991 59 G CA -0.069 45.046 45.100 0.025 0.000 0.689 59 G HN 0.553 nan 8.290 nan 0.000 0.522 60 S N -0.998 114.720 115.700 0.030 0.000 2.562 60 S HA 0.479 4.940 4.470 -0.016 0.000 0.281 60 S C 0.353 174.973 174.600 0.034 0.000 1.333 60 S CA 0.230 58.448 58.200 0.031 0.000 1.052 60 S CB 2.318 65.533 63.200 0.024 0.000 0.884 60 S HN 1.197 nan 8.310 nan 0.000 0.506 61 V N 4.392 124.324 119.914 0.031 0.000 2.495 61 V HA 0.567 4.678 4.120 -0.016 0.000 0.298 61 V C -0.789 175.326 176.094 0.036 0.000 1.031 61 V CA -0.545 61.783 62.300 0.048 0.000 0.871 61 V CB 1.728 33.569 31.823 0.029 0.000 0.988 61 V HN 0.634 nan 8.190 nan 0.000 0.432 62 V N 7.140 127.081 119.914 0.045 0.000 2.394 62 V HA 0.468 4.579 4.120 -0.016 0.000 0.282 62 V C -0.161 175.966 176.094 0.055 0.000 1.031 62 V CA -0.478 61.836 62.300 0.022 0.000 0.881 62 V CB 1.666 33.476 31.823 -0.020 0.000 0.982 62 V HN 0.663 nan 8.190 nan 0.000 0.451 63 V N 5.997 125.942 119.914 0.051 0.000 2.370 63 V HA 0.411 4.521 4.120 -0.016 0.000 0.283 63 V C -0.148 175.994 176.094 0.080 0.000 1.023 63 V CA -0.504 61.844 62.300 0.080 0.000 0.857 63 V CB 1.826 33.685 31.823 0.060 0.000 0.985 63 V HN 0.610 nan 8.190 nan 0.000 0.443 64 V N 4.952 124.924 119.914 0.096 0.000 2.357 64 V HA 0.431 4.542 4.120 -0.016 0.000 0.284 64 V C 0.373 176.545 176.094 0.130 0.000 1.018 64 V CA -0.403 61.945 62.300 0.079 0.000 0.841 64 V CB 1.919 33.764 31.823 0.036 0.000 0.991 64 V HN 0.982 nan 8.190 nan 0.000 0.437 65 S N 5.948 121.735 115.700 0.146 0.000 2.554 65 S HA 0.780 5.240 4.470 -0.016 0.000 0.278 65 S C -0.612 174.036 174.600 0.080 0.000 1.242 65 S CA -0.631 57.672 58.200 0.171 0.000 1.051 65 S CB 1.361 64.713 63.200 0.254 0.000 0.986 65 S HN 0.508 nan 8.310 nan 0.000 0.502 66 I N 3.054 123.645 120.570 0.036 0.000 2.439 66 I HA 0.523 4.684 4.170 -0.016 0.000 0.283 66 I C -1.351 174.817 176.117 0.084 0.000 1.023 66 I CA -0.439 60.876 61.300 0.024 0.000 1.100 66 I CB 1.291 39.283 38.000 -0.013 0.000 1.238 66 I HN 0.720 nan 8.210 nan 0.000 0.445 67 F N 6.861 126.769 119.950 -0.070 0.000 2.651 67 F HA 0.443 4.963 4.527 -0.013 0.000 0.329 67 F C -1.354 174.446 175.800 0.001 0.000 1.186 67 F CA -0.695 57.267 58.000 -0.062 0.000 1.046 67 F CB 1.400 40.343 39.000 -0.095 0.000 1.296 67 F HN -0.009 nan 8.300 nan 0.000 0.497 68 V N 5.276 124.788 119.914 -0.671 0.000 2.353 68 V HA 0.190 4.300 4.120 -0.016 0.000 0.264 68 V C 0.004 175.558 176.094 -0.900 0.000 1.049 68 V CA -0.592 61.377 62.300 -0.552 0.000 0.896 68 V CB 0.588 32.221 31.823 -0.315 0.000 1.025 68 V HN 0.682 nan 8.190 nan 0.000 0.475 69 N N 8.187 126.558 118.700 -0.548 0.000 2.442 69 N HA 0.228 4.958 4.740 -0.016 0.000 0.265 69 N C -0.783 174.625 175.510 -0.169 0.000 1.138 69 N CA -1.612 51.262 53.050 -0.292 0.000 0.956 69 N CB 1.377 39.920 38.487 0.093 0.000 1.067 69 N HN 0.279 nan 8.380 nan 0.000 0.474 70 P HA -0.168 nan 4.420 nan 0.000 0.217 70 P C 1.407 178.649 177.300 -0.096 0.000 1.150 70 P CA 1.072 64.092 63.100 -0.133 0.000 0.832 70 P CB 0.194 31.798 31.700 -0.160 0.000 0.787 71 M N -0.383 119.162 119.600 -0.091 0.000 2.374 71 M HA -0.096 4.375 4.480 -0.016 0.000 0.264 71 M C 1.439 177.733 176.300 -0.010 0.000 1.067 71 M CA 1.234 56.500 55.300 -0.056 0.000 1.103 71 M CB -0.107 32.476 32.600 -0.029 0.000 1.402 71 M HN 0.050 nan 8.290 nan 0.000 0.444 86 P HA -0.099 nan 4.420 nan 0.000 0.215 86 P C 1.202 178.495 177.300 -0.011 0.000 1.157 86 P CA 1.092 64.185 63.100 -0.012 0.000 0.874 86 P CB 0.149 31.845 31.700 -0.007 0.000 0.790 87 D N -1.098 119.297 120.400 -0.008 0.000 2.149 87 D HA -0.144 4.487 4.640 -0.016 0.000 0.201 87 D C 1.666 177.961 176.300 -0.008 0.000 0.972 87 D CA 1.099 55.094 54.000 -0.008 0.000 0.835 87 D CB -0.508 40.288 40.800 -0.007 0.000 0.966 87 D HN 0.160 nan 8.370 nan 0.000 0.476 88 D N 0.987 121.383 120.400 -0.007 0.000 2.117 88 D HA -0.150 4.481 4.640 -0.016 0.000 0.197 88 D C 1.424 177.719 176.300 -0.009 0.000 0.987 88 D CA 1.047 55.044 54.000 -0.005 0.000 0.829 88 D CB 0.045 40.845 40.800 0.000 0.000 0.961 88 D HN -0.076 nan 8.370 nan 0.000 0.460 89 D N -0.138 120.252 120.400 -0.017 0.000 2.106 89 D HA -0.150 4.480 4.640 -0.016 0.000 0.191 89 D C 2.285 178.571 176.300 -0.023 0.000 0.997 89 D CA 0.786 54.768 54.000 -0.030 0.000 0.834 89 D CB -0.384 40.389 40.800 -0.044 0.000 0.956 89 D HN 0.318 nan 8.370 nan 0.000 0.448 90 L N 0.526 121.739 121.223 -0.017 0.000 2.093 90 L HA -0.112 4.218 4.340 -0.016 0.000 0.208 90 L C 2.575 179.438 176.870 -0.012 0.000 1.085 90 L CA 0.998 55.831 54.840 -0.013 0.000 0.755 90 L CB -0.465 41.585 42.059 -0.014 0.000 0.904 90 L HN -0.032 nan 8.230 nan 0.000 0.435 91 A N -0.284 122.529 122.820 -0.011 0.000 1.883 91 A HA -0.268 4.042 4.320 -0.016 0.000 0.217 91 A C 2.256 179.837 177.584 -0.005 0.000 1.186 91 A CA 1.697 53.729 52.037 -0.009 0.000 0.624 91 A CB -0.518 18.478 19.000 -0.007 0.000 0.822 91 A HN 0.474 nan 8.150 nan 0.000 0.444 92 Q N -0.577 119.220 119.800 -0.004 0.000 2.084 92 Q HA -0.124 4.207 4.340 -0.016 0.000 0.202 92 Q C 2.151 178.151 176.000 -0.000 0.000 0.978 92 Q CA 1.482 57.286 55.803 0.001 0.000 0.844 92 Q CB -0.330 28.410 28.738 0.004 0.000 0.898 92 Q HN 0.710 nan 8.270 nan 0.000 0.426 93 L N -0.088 121.132 121.223 -0.005 0.000 2.056 93 L HA -0.177 4.153 4.340 -0.016 0.000 0.207 93 L C 2.648 179.518 176.870 -0.000 0.000 1.078 93 L CA 1.083 55.922 54.840 -0.002 0.000 0.749 93 L CB -0.444 41.615 42.059 0.000 0.000 0.901 93 L HN 0.179 nan 8.230 nan 0.000 0.433 94 R N 0.318 120.816 120.500 -0.004 0.000 2.083 94 R HA -0.193 4.137 4.340 -0.016 0.000 0.237 94 R C 2.379 178.676 176.300 -0.006 0.000 1.137 94 R CA 1.546 57.642 56.100 -0.007 0.000 0.951 94 R CB -0.291 30.001 30.300 -0.013 0.000 0.851 94 R HN 0.359 nan 8.270 nan 0.000 0.434 95 A N 0.841 123.659 122.820 -0.004 0.000 1.940 95 A HA -0.157 4.154 4.320 -0.016 0.000 0.219 95 A C 1.664 179.248 177.584 -0.001 0.000 1.176 95 A CA 1.524 53.560 52.037 -0.002 0.000 0.631 95 A CB -0.276 18.724 19.000 0.001 0.000 0.814 95 A HN 0.321 nan 8.150 nan 0.000 0.446 96 E N -1.207 118.993 120.200 -0.000 0.000 2.502 96 E HA 0.156 4.496 4.350 -0.016 0.000 0.194 96 E C 1.185 177.784 176.600 -0.003 0.000 1.062 96 E CA 0.641 57.040 56.400 -0.002 0.000 0.867 96 E CB -0.327 29.371 29.700 -0.003 0.000 0.888 96 E HN 0.805 nan 8.360 nan 0.000 0.510 97 G N 1.335 110.135 108.800 -0.000 0.000 2.176 97 G HA2 -0.280 3.671 3.960 -0.016 0.000 0.252 97 G HA3 -0.280 3.671 3.960 -0.016 0.000 0.252 97 G C 0.372 175.280 174.900 0.013 0.000 1.024 97 G CA 0.378 45.480 45.100 0.004 0.000 0.755 97 G HN 0.178 nan 8.290 nan 0.000 0.507 98 V N -0.010 119.912 119.914 0.014 0.000 2.555 98 V HA 0.223 4.333 4.120 -0.016 0.000 0.286 98 V C 1.418 177.546 176.094 0.057 0.000 1.044 98 V CA 0.823 63.141 62.300 0.030 0.000 1.026 98 V CB 1.443 33.279 31.823 0.022 0.000 0.981 98 V HN 0.540 nan 8.190 nan 0.000 0.480 99 E N 3.818 124.080 120.200 0.104 0.000 2.340 99 E HA 0.267 4.608 4.350 -0.016 0.000 0.194 99 E C -0.183 176.562 176.600 0.241 0.000 0.996 99 E CA 0.444 56.942 56.400 0.164 0.000 0.869 99 E CB 0.482 30.343 29.700 0.268 0.000 0.835 99 E HN 0.608 nan 8.360 nan 0.000 0.493 100 I N 0.732 121.433 120.570 0.218 0.000 2.499 100 I HA 0.389 4.550 4.170 -0.016 0.000 0.288 100 I C -0.950 175.280 176.117 0.188 0.000 1.048 100 I CA -0.911 60.545 61.300 0.260 0.000 1.062 100 I CB 2.060 40.241 38.000 0.302 0.000 1.238 100 I HN -0.143 nan 8.210 nan 0.000 0.426 101 A N 5.976 128.901 122.820 0.176 0.000 2.318 101 A HA 0.730 5.041 4.320 -0.016 0.000 0.324 101 A C -1.273 176.486 177.584 0.293 0.000 1.170 101 A CA -0.335 51.803 52.037 0.169 0.000 0.810 101 A CB 0.919 19.970 19.000 0.083 0.000 1.198 101 A HN 0.540 nan 8.150 nan 0.000 0.484 102 F N 3.540 123.554 119.950 0.107 0.000 2.375 102 F HA 0.545 5.063 4.527 -0.016 0.000 0.361 102 F C 0.413 176.267 175.800 0.090 0.000 1.117 102 F CA -0.824 57.246 58.000 0.117 0.000 1.037 102 F CB 1.685 40.735 39.000 0.084 0.000 1.192 102 F HN 0.451 nan 8.300 nan 0.000 0.452 103 T N 5.373 119.870 114.554 -0.095 0.000 3.390 103 T HA 0.453 4.793 4.350 -0.016 0.000 0.351 103 T C -2.984 171.579 174.700 -0.229 0.000 1.759 103 T CA -1.774 60.228 62.100 -0.162 0.000 1.561 103 T CB 0.369 69.228 68.868 -0.016 0.000 1.011 103 T HN 0.364 nan 8.240 nan 0.000 0.689 104 P HA 0.294 nan 4.420 nan 0.000 0.279 104 P C 0.420 177.690 177.300 -0.050 0.000 1.252 104 P CA -0.128 62.762 63.100 -0.349 0.000 0.811 104 P CB 1.020 32.300 31.700 -0.700 0.000 1.035 105 T N -2.117 112.452 114.554 0.025 0.000 2.828 105 T HA 0.123 4.463 4.350 -0.016 0.000 0.290 105 T C 1.396 176.254 174.700 0.264 0.000 1.019 105 T CA -0.082 62.105 62.100 0.146 0.000 1.031 105 T CB -0.518 68.409 68.868 0.097 0.000 1.001 105 T HN 0.323 nan 8.240 nan 0.000 0.531 106 T N 1.639 116.433 114.554 0.399 0.000 2.684 106 T HA -0.115 4.226 4.350 -0.016 0.000 0.267 106 T C 2.409 177.307 174.700 0.330 0.000 1.036 106 T CA 1.601 63.998 62.100 0.495 0.000 1.148 106 T CB -0.926 68.124 68.868 0.303 0.000 0.863 106 T HN 0.823 nan 8.240 nan 0.000 0.436 107 A N 1.386 124.322 122.820 0.195 0.000 1.940 107 A HA 0.071 4.382 4.320 -0.016 0.000 0.219 107 A C 2.623 180.265 177.584 0.096 0.000 1.176 107 A CA 1.956 54.076 52.037 0.139 0.000 0.631 107 A CB -1.045 18.011 19.000 0.093 0.000 0.814 107 A HN 0.537 nan 8.150 nan 0.000 0.446 108 A N -1.322 121.533 122.820 0.058 0.000 1.930 108 A HA -0.027 4.283 4.320 -0.016 0.000 0.217 108 A C 2.140 179.684 177.584 -0.068 0.000 1.175 108 A CA 1.745 53.785 52.037 0.006 0.000 0.627 108 A CB -0.378 18.625 19.000 0.006 0.000 0.815 108 A HN 0.424 nan 8.150 nan 0.000 0.443 109 M N -1.933 117.580 119.600 -0.145 0.000 2.288 109 M HA 0.047 4.517 4.480 -0.016 0.000 0.266 109 M C -0.032 175.981 176.300 -0.480 0.000 1.072 109 M CA 1.162 56.224 55.300 -0.398 0.000 1.132 109 M CB -0.692 31.478 32.600 -0.716 0.000 1.386 109 M HN 0.476 nan 8.290 nan 0.000 0.432 110 Y N -0.114 120.194 120.300 0.013 0.000 2.495 110 Y HA 0.263 4.805 4.550 -0.014 0.000 0.362 110 Y C -1.512 174.406 175.900 0.031 0.000 0.956 110 Y CA -1.785 56.337 58.100 0.036 0.000 1.127 110 Y CB -0.111 38.391 38.460 0.071 0.000 1.173 110 Y HN 0.126 nan 8.280 nan 0.000 0.639 111 P HA -0.111 nan 4.420 nan 0.000 0.223 111 P C 0.194 177.539 177.300 0.074 0.000 1.151 111 P CA 1.468 64.611 63.100 0.072 0.000 0.787 111 P CB 0.558 32.278 31.700 0.032 0.000 0.788 112 D N -0.383 120.066 120.400 0.082 0.000 2.424 112 D HA 0.228 4.858 4.640 -0.016 0.000 0.220 112 D C 1.290 177.645 176.300 0.093 0.000 1.150 112 D CA 0.359 54.402 54.000 0.071 0.000 0.831 112 D CB 0.581 41.412 40.800 0.051 0.000 0.981 112 D HN 0.115 nan 8.370 nan 0.000 0.500 113 G N 1.443 110.322 108.800 0.132 0.000 2.641 113 G HA2 -0.304 3.646 3.960 -0.016 0.000 0.254 113 G HA3 -0.304 3.646 3.960 -0.016 0.000 0.254 113 G C -0.241 174.759 174.900 0.168 0.000 1.315 113 G CA -0.706 44.470 45.100 0.126 0.000 0.907 113 G HN 0.307 nan 8.290 nan 0.000 0.572 114 L N 1.091 122.364 121.223 0.083 0.000 2.361 114 L HA 0.573 4.904 4.340 -0.016 0.000 0.278 114 L C 1.297 178.216 176.870 0.082 0.000 1.113 114 L CA 0.346 55.237 54.840 0.086 0.000 0.849 114 L CB 1.087 43.146 42.059 0.001 0.000 1.155 114 L HN 0.853 nan 8.230 nan 0.000 0.452 115 R N 1.073 121.634 120.500 0.101 0.000 3.444 115 R HA 0.241 4.572 4.340 -0.016 0.000 0.100 115 R C -0.377 175.961 176.300 0.063 0.000 1.023 115 R CA -0.317 55.824 56.100 0.068 0.000 0.802 115 R CB 0.526 30.862 30.300 0.061 0.000 0.789 115 R HN 0.488 nan 8.270 nan 0.000 0.369 116 T N 2.082 116.670 114.554 0.057 0.000 2.870 116 T HA 0.290 4.631 4.350 -0.016 0.000 0.300 116 T C -0.073 174.670 174.700 0.072 0.000 0.989 116 T CA 0.107 62.235 62.100 0.046 0.000 1.139 116 T CB 1.073 69.952 68.868 0.018 0.000 0.920 116 T HN 0.558 nan 8.240 nan 0.000 0.537 117 T N -1.005 113.593 114.554 0.074 0.000 2.865 117 T HA 0.644 4.984 4.350 -0.016 0.000 0.294 117 T C -0.485 174.282 174.700 0.112 0.000 1.119 117 T CA -0.900 61.261 62.100 0.101 0.000 1.007 117 T CB 0.970 69.900 68.868 0.102 0.000 1.225 117 T HN 0.271 nan 8.240 nan 0.000 0.515 118 V N 1.759 121.758 119.914 0.141 0.000 2.465 118 V HA 0.504 4.614 4.120 -0.016 0.000 0.279 118 V C 0.019 176.192 176.094 0.131 0.000 1.045 118 V CA -0.494 61.918 62.300 0.188 0.000 0.938 118 V CB 1.108 33.062 31.823 0.218 0.000 0.986 118 V HN 0.983 nan 8.190 nan 0.000 0.467 119 Q N 6.337 126.215 119.800 0.131 0.000 2.372 119 Q HA 0.465 4.795 4.340 -0.016 0.000 0.259 119 Q C -2.520 173.506 176.000 0.043 0.000 0.993 119 Q CA -1.394 54.458 55.803 0.081 0.000 0.854 119 Q CB 1.413 30.197 28.738 0.075 0.000 1.231 119 Q HN 0.553 nan 8.270 nan 0.000 0.462 120 P HA 0.156 nan 4.420 nan 0.000 0.269 120 P C -0.043 177.236 177.300 -0.035 0.000 1.217 120 P CA -0.176 62.905 63.100 -0.032 0.000 0.783 120 P CB 0.649 32.347 31.700 -0.004 0.000 0.898 121 G N 1.460 110.214 108.800 -0.077 0.000 2.611 121 G HA2 0.163 4.114 3.960 -0.016 0.000 0.273 121 G HA3 0.163 4.114 3.960 -0.016 0.000 0.273 121 G C -1.574 173.298 174.900 -0.046 0.000 1.305 121 G CA -0.825 44.238 45.100 -0.062 0.000 1.010 121 G HN 0.317 nan 8.290 nan 0.000 0.509 122 P HA -0.108 nan 4.420 nan 0.000 0.219 122 P C 2.018 179.299 177.300 -0.033 0.000 1.146 122 P CA 0.229 63.314 63.100 -0.024 0.000 0.808 122 P CB 0.089 31.773 31.700 -0.026 0.000 0.779 123 L N -0.002 121.182 121.223 -0.065 0.000 2.127 123 L HA -0.126 4.204 4.340 -0.016 0.000 0.211 123 L C 2.099 178.923 176.870 -0.078 0.000 1.089 123 L CA 1.910 56.696 54.840 -0.090 0.000 0.757 123 L CB -1.441 40.534 42.059 -0.141 0.000 0.899 123 L HN -0.091 nan 8.230 nan 0.000 0.434 124 A N -0.871 121.918 122.820 -0.051 0.000 2.125 124 A HA 0.044 4.354 4.320 -0.016 0.000 0.219 124 A C 2.295 179.995 177.584 0.193 0.000 1.156 124 A CA 1.298 53.396 52.037 0.100 0.000 0.671 124 A CB -0.846 18.244 19.000 0.149 0.000 0.794 124 A HN 0.554 nan 8.150 nan 0.000 0.459 125 A N -0.524 122.349 122.820 0.088 0.000 2.178 125 A HA 0.200 4.511 4.320 -0.016 0.000 0.211 125 A C 0.801 178.420 177.584 0.058 0.000 1.157 125 A CA 0.116 52.198 52.037 0.075 0.000 0.780 125 A CB -0.005 19.018 19.000 0.039 0.000 0.828 125 A HN 0.614 nan 8.150 nan 0.000 0.476 126 E N -0.886 119.339 120.200 0.041 0.000 2.254 126 E HA 0.570 4.910 4.350 -0.016 0.000 0.261 126 E C 0.324 176.917 176.600 -0.011 0.000 1.051 126 E CA -0.563 55.830 56.400 -0.011 0.000 0.902 126 E CB 0.961 30.628 29.700 -0.055 0.000 1.168 126 E HN 0.213 nan 8.360 nan 0.000 0.423 127 L N -0.277 120.856 121.223 -0.150 0.000 4.932 127 L HA -0.419 3.912 4.340 -0.016 0.000 0.053 127 L C 1.671 178.561 176.870 0.033 0.000 3.391 127 L CA 1.439 56.071 54.840 -0.347 0.000 1.344 127 L CB -1.118 40.704 42.059 -0.395 0.000 3.088 127 L HN 0.621 nan 8.230 nan 0.000 0.942 128 E N 0.659 120.991 120.200 0.221 0.000 2.274 128 E HA -0.051 4.290 4.350 -0.016 0.000 0.194 128 E C 1.826 178.511 176.600 0.141 0.000 0.996 128 E CA 1.186 57.736 56.400 0.251 0.000 0.840 128 E CB -0.248 29.626 29.700 0.290 0.000 0.772 128 E HN 0.725 nan 8.360 nan 0.000 0.491 129 G N 0.498 109.445 108.800 0.246 0.000 2.848 129 G HA2 -0.040 3.910 3.960 -0.016 0.000 0.208 129 G HA3 -0.040 3.910 3.960 -0.016 0.000 0.208 129 G C 1.367 176.321 174.900 0.090 0.000 1.152 129 G CA 0.585 45.790 45.100 0.176 0.000 0.789 129 G HN 0.332 nan 8.290 nan 0.000 0.531 130 G N 1.845 110.692 108.800 0.078 0.000 2.425 130 G HA2 -0.013 3.938 3.960 -0.016 0.000 0.213 130 G HA3 -0.013 3.938 3.960 -0.016 0.000 0.213 130 G C 0.448 175.372 174.900 0.039 0.000 1.201 130 G CA 0.866 46.000 45.100 0.057 0.000 0.799 130 G HN 0.401 nan 8.290 nan 0.000 0.534 131 P HA 0.056 nan 4.420 nan 0.000 0.226 131 P C 0.221 177.506 177.300 -0.026 0.000 1.153 131 P CA 0.651 63.754 63.100 0.004 0.000 0.777 131 P CB 0.319 32.019 31.700 -0.001 0.000 0.794 132 R N 0.052 120.529 120.500 -0.037 0.000 2.639 132 R HA 0.219 4.549 4.340 -0.016 0.000 0.273 132 R C -1.952 174.334 176.300 -0.023 0.000 1.732 132 R CA -1.315 54.749 56.100 -0.059 0.000 1.586 132 R CB 1.143 31.352 30.300 -0.151 0.000 1.263 132 R HN 0.013 nan 8.270 nan 0.000 0.615 133 P HA -0.186 nan 4.420 nan 0.000 0.219 133 P C 0.989 178.321 177.300 0.053 0.000 1.146 133 P CA 1.499 64.625 63.100 0.043 0.000 0.808 133 P CB 0.356 32.076 31.700 0.033 0.000 0.779 134 T N -5.820 108.752 114.554 0.030 0.000 3.023 134 T HA 0.052 4.392 4.350 -0.016 0.000 0.253 134 T C 1.706 176.413 174.700 0.012 0.000 1.038 134 T CA 0.097 62.217 62.100 0.032 0.000 0.962 134 T CB -1.010 67.870 68.868 0.021 0.000 1.018 134 T HN 0.039 nan 8.240 nan 0.000 0.521 135 H N 1.356 120.339 119.070 -0.144 0.000 2.289 135 H HA -0.085 4.462 4.556 -0.015 0.000 0.294 135 H C 1.304 176.532 175.328 -0.166 0.000 1.095 135 H CA 2.037 57.941 56.048 -0.241 0.000 1.256 135 H CB -0.719 28.756 29.762 -0.478 0.000 1.359 135 H HN 0.406 nan 8.280 nan 0.000 0.487 136 F N 0.247 120.102 119.950 -0.157 0.000 2.325 136 F HA 0.086 4.602 4.527 -0.017 0.000 0.299 136 F C 2.755 178.474 175.800 -0.136 0.000 1.090 136 F CA 0.851 58.720 58.000 -0.218 0.000 1.392 136 F CB -1.033 37.920 39.000 -0.078 0.000 1.053 136 F HN 0.382 nan 8.300 nan 0.000 0.521 137 A N 0.468 123.343 122.820 0.092 0.000 1.877 137 A HA -0.084 4.226 4.320 -0.016 0.000 0.216 137 A C 2.645 180.263 177.584 0.056 0.000 1.186 137 A CA 1.877 53.958 52.037 0.072 0.000 0.620 137 A CB -1.556 17.483 19.000 0.066 0.000 0.822 137 A HN 0.387 nan 8.150 nan 0.000 0.443 138 G N -0.518 108.290 108.800 0.013 0.000 2.446 138 G HA2 -0.155 3.795 3.960 -0.016 0.000 0.217 138 G HA3 -0.155 3.795 3.960 -0.016 0.000 0.217 138 G C 1.527 176.456 174.900 0.048 0.000 1.168 138 G CA 1.401 46.520 45.100 0.031 0.000 0.771 138 G HN 0.342 nan 8.290 nan 0.000 0.551 139 V N 0.949 120.837 119.914 -0.044 0.000 2.295 139 V HA -0.115 3.995 4.120 -0.016 0.000 0.246 139 V C 2.900 179.033 176.094 0.064 0.000 1.049 139 V CA 1.413 63.715 62.300 0.002 0.000 1.024 139 V CB -0.490 31.296 31.823 -0.063 0.000 0.648 139 V HN 0.324 nan 8.190 nan 0.000 0.447 140 L N -0.291 120.964 121.223 0.052 0.000 2.083 140 L HA -0.168 4.162 4.340 -0.016 0.000 0.209 140 L C 2.621 179.554 176.870 0.105 0.000 1.083 140 L CA 1.915 56.786 54.840 0.051 0.000 0.752 140 L CB -0.959 41.113 42.059 0.021 0.000 0.899 140 L HN 0.403 nan 8.230 nan 0.000 0.433 141 T N -0.561 114.068 114.554 0.126 0.000 2.737 141 T HA -0.137 4.203 4.350 -0.016 0.000 0.265 141 T C 2.015 176.805 174.700 0.151 0.000 1.038 141 T CA 1.172 63.363 62.100 0.151 0.000 1.144 141 T CB -0.160 68.816 68.868 0.181 0.000 0.866 141 T HN 0.053 nan 8.240 nan 0.000 0.434 142 V N 1.187 121.213 119.914 0.188 0.000 2.358 142 V HA -0.128 3.982 4.120 -0.016 0.000 0.246 142 V C 2.666 178.859 176.094 0.166 0.000 1.047 142 V CA 1.205 63.625 62.300 0.199 0.000 1.035 142 V CB -0.639 31.368 31.823 0.306 0.000 0.658 142 V HN 0.296 nan 8.190 nan 0.000 0.452 143 V N -0.213 119.805 119.914 0.174 0.000 2.287 143 V HA -0.262 3.849 4.120 -0.016 0.000 0.248 143 V C 2.406 178.591 176.094 0.152 0.000 1.053 143 V CA 2.174 64.590 62.300 0.193 0.000 1.027 143 V CB -0.606 31.328 31.823 0.186 0.000 0.646 143 V HN 0.523 nan 8.190 nan 0.000 0.447 144 L N 0.227 121.528 121.223 0.130 0.000 2.012 144 L HA -0.217 4.113 4.340 -0.016 0.000 0.210 144 L C 2.405 179.319 176.870 0.073 0.000 1.073 144 L CA 2.064 56.976 54.840 0.119 0.000 0.748 144 L CB -0.728 41.423 42.059 0.154 0.000 0.891 144 L HN 0.234 nan 8.230 nan 0.000 0.431 145 K N -0.763 119.666 120.400 0.049 0.000 2.032 145 K HA -0.169 4.141 4.320 -0.016 0.000 0.209 145 K C 2.103 178.712 176.600 0.015 0.000 1.048 145 K CA 1.852 58.135 56.287 -0.006 0.000 0.927 145 K CB -0.403 32.051 32.500 -0.077 0.000 0.712 145 K HN 0.331 nan 8.250 nan 0.000 0.441 146 L N 0.884 122.146 121.223 0.065 0.000 2.046 146 L HA -0.207 4.123 4.340 -0.016 0.000 0.208 146 L C 2.320 179.226 176.870 0.061 0.000 1.077 146 L CA 1.087 55.989 54.840 0.104 0.000 0.747 146 L CB -0.412 41.746 42.059 0.165 0.000 0.896 146 L HN 0.196 nan 8.230 nan 0.000 0.432 147 L N -0.916 120.348 121.223 0.069 0.000 2.083 147 L HA -0.217 4.113 4.340 -0.016 0.000 0.209 147 L C 2.771 179.644 176.870 0.004 0.000 1.083 147 L CA 0.982 55.850 54.840 0.046 0.000 0.752 147 L CB -0.442 41.661 42.059 0.073 0.000 0.899 147 L HN 0.360 nan 8.230 nan 0.000 0.433 148 Q N -0.382 119.415 119.800 -0.005 0.000 2.187 148 Q HA -0.032 4.298 4.340 -0.016 0.000 0.199 148 Q C 2.300 178.259 176.000 -0.069 0.000 0.957 148 Q CA 1.257 57.040 55.803 -0.033 0.000 0.857 148 Q CB 0.033 28.752 28.738 -0.032 0.000 0.929 148 Q HN 0.554 nan 8.270 nan 0.000 0.453 149 I N -0.278 120.241 120.570 -0.084 0.000 2.286 149 I HA -0.190 3.971 4.170 -0.016 0.000 0.245 149 I C 2.067 178.061 176.117 -0.205 0.000 1.104 149 I CA 0.778 61.983 61.300 -0.159 0.000 1.397 149 I CB 0.015 37.900 38.000 -0.191 0.000 1.072 149 I HN -0.066 nan 8.210 nan 0.000 0.417 150 V N -0.657 119.159 119.914 -0.163 0.000 2.725 150 V HA 0.001 4.111 4.120 -0.016 0.000 0.247 150 V C 1.271 177.297 176.094 -0.112 0.000 1.058 150 V CA 0.182 62.384 62.300 -0.164 0.000 1.080 150 V CB -0.520 31.239 31.823 -0.105 0.000 0.713 150 V HN 0.463 nan 8.190 nan 0.000 0.465 151 R N 0.777 121.232 120.500 -0.075 0.000 3.092 151 R HA -0.158 4.172 4.340 -0.016 0.000 0.245 151 R C -2.323 173.951 176.300 -0.043 0.000 0.881 151 R CA 0.130 56.198 56.100 -0.054 0.000 0.614 151 R CB -1.051 29.210 30.300 -0.064 0.000 1.128 151 R HN 0.412 nan 8.270 nan 0.000 0.483 152 P HA 0.081 nan 4.420 nan 0.000 0.276 152 P C -0.171 177.126 177.300 -0.004 0.000 1.244 152 P CA -0.255 62.841 63.100 -0.007 0.000 0.801 152 P CB 0.643 32.354 31.700 0.018 0.000 1.006 153 D N 0.878 121.280 120.400 0.004 0.000 2.183 153 D HA -0.026 4.604 4.640 -0.016 0.000 0.203 153 D C 0.556 176.850 176.300 -0.011 0.000 0.969 153 D CA 1.293 55.293 54.000 0.000 0.000 0.842 153 D CB 0.445 41.250 40.800 0.009 0.000 0.957 153 D HN 0.400 nan 8.370 nan 0.000 0.484 154 R N -0.033 120.467 120.500 0.000 0.000 2.725 154 R HA 0.575 4.906 4.340 -0.016 0.000 0.277 154 R C -1.297 174.942 176.300 -0.101 0.000 0.987 154 R CA -0.626 55.411 56.100 -0.105 0.000 0.901 154 R CB 3.255 33.461 30.300 -0.157 0.000 1.207 154 R HN -0.170 nan 8.270 nan 0.000 0.463 155 V N 3.440 123.200 119.914 -0.258 0.000 2.656 155 V HA 0.608 4.719 4.120 -0.016 0.000 0.307 155 V C -1.607 174.198 176.094 -0.482 0.000 1.051 155 V CA -0.651 61.525 62.300 -0.206 0.000 0.893 155 V CB 1.614 33.390 31.823 -0.078 0.000 0.999 155 V HN 0.576 nan 8.190 nan 0.000 0.426 156 F N 6.629 126.352 119.950 -0.377 0.000 2.467 156 F HA 0.746 5.263 4.527 -0.017 0.000 0.336 156 F C -0.454 175.002 175.800 -0.574 0.000 1.123 156 F CA -0.541 57.282 58.000 -0.295 0.000 0.964 156 F CB 1.674 40.587 39.000 -0.145 0.000 1.136 156 F HN 0.329 nan 8.300 nan 0.000 0.447 157 F N 0.564 120.620 119.950 0.176 0.000 2.576 157 F HA 0.667 5.184 4.527 -0.017 0.000 0.313 157 F C 0.604 176.482 175.800 0.131 0.000 1.078 157 F CA -1.385 56.698 58.000 0.139 0.000 0.921 157 F CB 1.657 40.702 39.000 0.076 0.000 1.232 157 F HN 0.539 nan 8.300 nan 0.000 0.459 158 G N 0.554 109.543 108.800 0.314 0.000 2.527 158 G HA2 0.227 4.178 3.960 -0.016 0.000 0.248 158 G HA3 0.227 4.178 3.960 -0.016 0.000 0.248 158 G C 0.312 175.342 174.900 0.218 0.000 1.231 158 G CA -0.368 44.864 45.100 0.220 0.000 0.838 158 G HN 0.833 nan 8.290 nan 0.000 0.570 159 E N 0.279 120.595 120.200 0.193 0.000 2.482 159 E HA -0.063 4.277 4.350 -0.016 0.000 0.196 159 E C 2.088 178.831 176.600 0.238 0.000 1.047 159 E CA -0.036 56.501 56.400 0.229 0.000 0.869 159 E CB 0.193 30.037 29.700 0.240 0.000 0.836 159 E HN 0.530 nan 8.360 nan 0.000 0.520 160 K N 1.219 121.727 120.400 0.181 0.000 2.001 160 K HA -0.150 4.160 4.320 -0.016 0.000 0.214 160 K C 0.269 176.982 176.600 0.189 0.000 1.050 160 K CA 1.151 57.533 56.287 0.158 0.000 0.934 160 K CB 0.016 32.593 32.500 0.129 0.000 0.718 160 K HN 0.052 nan 8.250 nan 0.000 0.443 161 D N 0.479 120.995 120.400 0.194 0.000 2.563 161 D HA -0.023 4.608 4.640 -0.016 0.000 0.222 161 D C 0.431 176.836 176.300 0.175 0.000 1.145 161 D CA 0.018 54.141 54.000 0.206 0.000 1.001 161 D CB 0.199 41.129 40.800 0.217 0.000 1.049 161 D HN 0.213 nan 8.370 nan 0.000 0.515 162 Y N 1.854 122.204 120.300 0.084 0.000 2.145 162 Y HA -0.255 4.286 4.550 -0.015 0.000 0.286 162 Y C 2.474 178.362 175.900 -0.020 0.000 1.145 162 Y CA 1.802 59.924 58.100 0.036 0.000 1.148 162 Y CB 0.247 38.731 38.460 0.040 0.000 0.981 162 Y HN 0.229 nan 8.280 nan 0.000 0.507 163 Q N 0.025 119.882 119.800 0.095 0.000 2.096 163 Q HA -0.339 3.991 4.340 -0.016 0.000 0.204 163 Q C 2.403 178.186 176.000 -0.361 0.000 0.982 163 Q CA 2.172 57.912 55.803 -0.105 0.000 0.850 163 Q CB -0.273 28.466 28.738 0.003 0.000 0.901 163 Q HN 0.685 nan 8.270 nan 0.000 0.422 164 Q N -0.143 119.540 119.800 -0.195 0.000 2.061 164 Q HA -0.219 4.112 4.340 -0.016 0.000 0.204 164 Q C 2.171 177.965 176.000 -0.344 0.000 0.984 164 Q CA 1.591 57.268 55.803 -0.209 0.000 0.846 164 Q CB -0.206 28.606 28.738 0.123 0.000 0.902 164 Q HN 0.444 nan 8.270 nan 0.000 0.421 165 L N 0.217 121.239 121.223 -0.335 0.000 2.012 165 L HA -0.161 4.170 4.340 -0.016 0.000 0.210 165 L C 2.202 178.813 176.870 -0.432 0.000 1.073 165 L CA 1.575 56.165 54.840 -0.417 0.000 0.748 165 L CB -0.732 41.124 42.059 -0.339 0.000 0.891 165 L HN 0.143 nan 8.230 nan 0.000 0.431 166 V N -0.387 119.236 119.914 -0.486 0.000 2.343 166 V HA -0.306 3.805 4.120 -0.016 0.000 0.247 166 V C 2.606 178.502 176.094 -0.330 0.000 1.051 166 V CA 1.989 64.053 62.300 -0.393 0.000 1.036 166 V CB -0.584 31.023 31.823 -0.361 0.000 0.654 166 V HN 0.451 nan 8.190 nan 0.000 0.451 167 L N -0.687 120.305 121.223 -0.384 0.000 2.083 167 L HA -0.175 4.156 4.340 -0.016 0.000 0.209 167 L C 2.323 179.010 176.870 -0.304 0.000 1.083 167 L CA 1.614 56.238 54.840 -0.361 0.000 0.752 167 L CB -0.487 41.286 42.059 -0.477 0.000 0.899 167 L HN 0.276 nan 8.230 nan 0.000 0.433 168 I N -0.651 119.720 120.570 -0.332 0.000 2.286 168 I HA -0.265 3.896 4.170 -0.016 0.000 0.248 168 I C 2.654 178.641 176.117 -0.217 0.000 1.115 168 I CA 1.150 62.274 61.300 -0.294 0.000 1.392 168 I CB -0.311 37.405 38.000 -0.473 0.000 1.065 168 I HN 0.170 nan 8.210 nan 0.000 0.418 169 R N 0.420 120.788 120.500 -0.220 0.000 2.096 169 R HA -0.166 4.164 4.340 -0.016 0.000 0.235 169 R C 2.326 178.529 176.300 -0.161 0.000 1.127 169 R CA 1.238 57.242 56.100 -0.160 0.000 0.968 169 R CB -0.258 29.948 30.300 -0.157 0.000 0.861 169 R HN 0.485 nan 8.270 nan 0.000 0.440 170 Q N 0.410 120.092 119.800 -0.197 0.000 2.046 170 Q HA -0.167 4.164 4.340 -0.016 0.000 0.200 170 Q C 2.205 178.047 176.000 -0.263 0.000 0.975 170 Q CA 1.208 56.887 55.803 -0.206 0.000 0.836 170 Q CB -0.200 28.409 28.738 -0.215 0.000 0.896 170 Q HN 0.204 nan 8.270 nan 0.000 0.428 171 L N 0.449 121.497 121.223 -0.292 0.000 1.997 171 L HA -0.242 4.088 4.340 -0.016 0.000 0.216 171 L C 2.183 178.898 176.870 -0.259 0.000 1.074 171 L CA 1.675 56.289 54.840 -0.376 0.000 0.763 171 L CB -0.571 41.351 42.059 -0.227 0.000 0.890 171 L HN 0.006 nan 8.230 nan 0.000 0.434 172 V N -0.028 119.810 119.914 -0.126 0.000 2.343 172 V HA -0.309 3.801 4.120 -0.016 0.000 0.247 172 V C 2.768 178.838 176.094 -0.041 0.000 1.051 172 V CA 1.741 64.015 62.300 -0.043 0.000 1.036 172 V CB -1.386 30.420 31.823 -0.028 0.000 0.654 172 V HN 0.664 nan 8.190 nan 0.000 0.451 173 A N 0.104 122.876 122.820 -0.080 0.000 1.858 173 A HA -0.251 4.060 4.320 -0.016 0.000 0.216 173 A C 2.001 179.554 177.584 -0.051 0.000 1.190 173 A CA 2.113 54.114 52.037 -0.062 0.000 0.617 173 A CB -0.711 18.242 19.000 -0.077 0.000 0.827 173 A HN 0.536 nan 8.150 nan 0.000 0.443 174 D N -0.999 119.324 120.400 -0.128 0.000 2.178 174 D HA -0.062 4.569 4.640 -0.016 0.000 0.202 174 D C 0.901 177.257 176.300 0.094 0.000 0.974 174 D CA 0.953 54.882 54.000 -0.119 0.000 0.841 174 D CB -0.261 40.343 40.800 -0.325 0.000 0.953 174 D HN 0.421 nan 8.370 nan 0.000 0.478 175 F N 0.218 120.156 119.950 -0.020 0.000 2.660 175 F HA 0.156 4.677 4.527 -0.011 0.000 0.302 175 F C 0.174 175.964 175.800 -0.015 0.000 1.103 175 F CA -0.825 57.166 58.000 -0.016 0.000 1.340 175 F CB -1.194 37.799 39.000 -0.013 0.000 1.048 175 F HN -0.165 nan 8.300 nan 0.000 0.551 176 N N 0.351 119.139 118.700 0.147 0.000 2.727 176 N HA -0.232 4.499 4.740 -0.016 0.000 0.249 176 N C -0.665 174.884 175.510 0.066 0.000 1.048 176 N CA 0.244 53.340 53.050 0.077 0.000 0.714 176 N CB -1.826 36.696 38.487 0.059 0.000 0.959 176 N HN 0.227 nan 8.380 nan 0.000 0.544 177 L N 0.256 121.526 121.223 0.078 0.000 2.426 177 L HA 0.139 4.469 4.340 -0.016 0.000 0.271 177 L C 1.257 178.143 176.870 0.027 0.000 1.169 177 L CA -0.231 54.644 54.840 0.058 0.000 0.836 177 L CB 0.444 42.548 42.059 0.076 0.000 1.112 177 L HN 0.218 nan 8.230 nan 0.000 0.465 178 D N 0.466 120.876 120.400 0.016 0.000 2.340 178 D HA -0.016 4.615 4.640 -0.016 0.000 0.220 178 D C 0.543 176.842 176.300 -0.003 0.000 1.039 178 D CA -0.052 53.950 54.000 0.004 0.000 0.866 178 D CB 0.029 40.827 40.800 -0.002 0.000 0.913 178 D HN 0.151 nan 8.370 nan 0.000 0.523 179 V N 0.448 120.363 119.914 0.002 0.000 2.775 179 V HA 0.490 4.600 4.120 -0.016 0.000 0.299 179 V C 0.025 176.106 176.094 -0.020 0.000 1.062 179 V CA -0.661 61.635 62.300 -0.007 0.000 1.063 179 V CB 0.854 32.683 31.823 0.009 0.000 0.994 179 V HN 0.351 nan 8.190 nan 0.000 0.483 180 A N 6.394 129.186 122.820 -0.046 0.000 2.289 180 A HA 0.630 4.940 4.320 -0.016 0.000 0.298 180 A C -0.472 177.048 177.584 -0.108 0.000 1.208 180 A CA -0.428 51.566 52.037 -0.071 0.000 0.845 180 A CB 0.731 19.680 19.000 -0.085 0.000 1.125 180 A HN 0.871 nan 8.150 nan 0.000 0.517 181 V N 3.920 123.791 119.914 -0.072 0.000 2.406 181 V HA 0.272 4.382 4.120 -0.016 0.000 0.272 181 V C -0.058 175.973 176.094 -0.106 0.000 1.043 181 V CA -0.269 62.005 62.300 -0.042 0.000 0.915 181 V CB 1.147 32.989 31.823 0.032 0.000 0.988 181 V HN 0.575 nan 8.190 nan 0.000 0.466 182 V N 4.531 124.313 119.914 -0.220 0.000 2.334 182 V HA 0.577 4.687 4.120 -0.016 0.000 0.281 182 V C 0.795 176.880 176.094 -0.016 0.000 1.016 182 V CA -0.440 61.719 62.300 -0.236 0.000 0.832 182 V CB 1.503 32.953 31.823 -0.622 0.000 0.999 182 V HN 0.934 nan 8.190 nan 0.000 0.439 183 G N 3.895 112.728 108.800 0.055 0.000 2.339 183 G HA2 0.518 4.469 3.960 -0.016 0.000 0.287 183 G HA3 0.518 4.469 3.960 -0.016 0.000 0.287 183 G C -0.658 174.329 174.900 0.145 0.000 1.163 183 G CA -0.225 44.950 45.100 0.125 0.000 0.872 183 G HN 0.533 nan 8.290 nan 0.000 0.464 184 V N 5.135 125.158 119.914 0.180 0.000 2.459 184 V HA 0.295 4.405 4.120 -0.016 0.000 0.295 184 V C -1.960 174.218 176.094 0.139 0.000 1.029 184 V CA -1.696 60.705 62.300 0.168 0.000 0.874 184 V CB 2.139 34.078 31.823 0.194 0.000 0.985 184 V HN 0.582 nan 8.190 nan 0.000 0.438 185 P HA 0.040 nan 4.420 nan 0.000 0.265 185 P C 0.048 177.401 177.300 0.088 0.000 1.187 185 P CA 0.224 63.382 63.100 0.097 0.000 0.766 185 P CB 0.141 31.886 31.700 0.075 0.000 0.820 186 T N 2.723 117.327 114.554 0.084 0.000 2.871 186 T HA 0.078 4.418 4.350 -0.016 0.000 0.296 186 T C 0.508 175.235 174.700 0.045 0.000 0.998 186 T CA -0.133 62.008 62.100 0.069 0.000 1.162 186 T CB -0.092 68.815 68.868 0.065 0.000 0.947 186 T HN 0.058 nan 8.240 nan 0.000 0.536 187 V N 5.911 125.846 119.914 0.035 0.000 2.637 187 V HA 0.280 4.390 4.120 -0.016 0.000 0.296 187 V C 0.722 176.810 176.094 -0.011 0.000 1.046 187 V CA 0.074 62.384 62.300 0.015 0.000 1.066 187 V CB 0.568 32.401 31.823 0.016 0.000 0.968 187 V HN 0.742 nan 8.190 nan 0.000 0.483 188 R N 2.652 123.146 120.500 -0.009 0.000 2.795 188 R HA 0.459 4.789 4.340 -0.016 0.000 0.275 188 R C -0.710 175.577 176.300 -0.022 0.000 0.981 188 R CA -0.992 55.097 56.100 -0.018 0.000 0.917 188 R CB 1.936 32.234 30.300 -0.003 0.000 1.202 188 R HN 0.622 nan 8.270 nan 0.000 0.469 189 E N 0.690 120.872 120.200 -0.030 0.000 2.428 189 E HA -0.006 4.335 4.350 -0.016 0.000 0.257 189 E C 0.886 177.477 176.600 -0.014 0.000 1.197 189 E CA 0.243 56.628 56.400 -0.025 0.000 0.974 189 E CB 0.557 30.239 29.700 -0.030 0.000 0.976 189 E HN 0.769 nan 8.360 nan 0.000 0.463 190 A N 1.479 124.292 122.820 -0.012 0.000 1.972 190 A HA -0.199 4.112 4.320 -0.016 0.000 0.219 190 A C 1.271 178.850 177.584 -0.007 0.000 1.169 190 A CA 1.958 53.990 52.037 -0.008 0.000 0.635 190 A CB -0.382 18.614 19.000 -0.007 0.000 0.810 190 A HN 0.572 nan 8.150 nan 0.000 0.446 191 D N -2.647 117.748 120.400 -0.009 0.000 2.339 191 D HA 0.300 4.931 4.640 -0.016 0.000 0.217 191 D C 1.128 177.424 176.300 -0.007 0.000 1.050 191 D CA 0.912 54.907 54.000 -0.009 0.000 0.856 191 D CB -0.381 40.413 40.800 -0.010 0.000 0.922 191 D HN 0.735 nan 8.370 nan 0.000 0.518 192 G N 0.060 108.856 108.800 -0.006 0.000 2.194 192 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.236 192 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.236 192 G C -0.002 174.894 174.900 -0.006 0.000 0.987 192 G CA -0.021 45.078 45.100 -0.002 0.000 0.635 192 G HN 0.458 nan 8.290 nan 0.000 0.520 193 L N 2.250 123.466 121.223 -0.013 0.000 2.559 193 L HA 0.629 4.960 4.340 -0.016 0.000 0.274 193 L C 1.065 177.921 176.870 -0.023 0.000 1.205 193 L CA 0.337 55.167 54.840 -0.017 0.000 0.907 193 L CB 0.220 42.267 42.059 -0.021 0.000 1.153 193 L HN 1.009 nan 8.230 nan 0.000 0.490 194 A N 7.013 129.823 122.820 -0.018 0.000 2.520 194 A HA 0.203 4.513 4.320 -0.016 0.000 0.245 194 A C 0.513 178.065 177.584 -0.054 0.000 1.072 194 A CA -0.266 51.758 52.037 -0.021 0.000 0.761 194 A CB -0.256 18.744 19.000 0.001 0.000 1.004 194 A HN 0.839 nan 8.150 nan 0.000 0.499 195 M N 2.307 121.850 119.600 -0.095 0.000 2.248 195 M HA 0.245 4.716 4.480 -0.016 0.000 0.345 195 M C 0.534 176.709 176.300 -0.209 0.000 1.243 195 M CA 0.878 56.051 55.300 -0.211 0.000 1.090 195 M CB 0.509 32.901 32.600 -0.346 0.000 1.683 195 M HN 0.845 nan 8.290 nan 0.000 0.450 196 S N 0.633 116.212 115.700 -0.202 0.000 2.558 196 S HA 0.254 4.714 4.470 -0.016 0.000 0.277 196 S C 0.535 175.145 174.600 0.016 0.000 1.143 196 S CA -0.312 57.862 58.200 -0.043 0.000 0.865 196 S CB 1.248 64.456 63.200 0.014 0.000 1.102 196 S HN 0.792 nan 8.310 nan 0.000 0.454 197 S N 3.257 119.042 115.700 0.141 0.000 2.474 197 S HA -0.014 4.446 4.470 -0.016 0.000 0.235 197 S C 1.446 176.166 174.600 0.200 0.000 0.997 197 S CA 0.309 58.623 58.200 0.190 0.000 0.949 197 S CB -0.397 62.948 63.200 0.241 0.000 0.766 197 S HN 0.743 nan 8.310 nan 0.000 0.517 198 R N 1.418 122.028 120.500 0.183 0.000 2.193 198 R HA 0.141 4.472 4.340 -0.016 0.000 0.213 198 R C 1.365 177.779 176.300 0.189 0.000 1.055 198 R CA 0.788 57.044 56.100 0.260 0.000 0.995 198 R CB -0.518 29.871 30.300 0.147 0.000 0.893 198 R HN 0.397 nan 8.270 nan 0.000 0.459 199 N N 1.881 120.617 118.700 0.061 0.000 2.205 199 N HA -0.192 4.538 4.740 -0.016 0.000 0.186 199 N C 1.743 177.226 175.510 -0.046 0.000 1.015 199 N CA 1.343 54.395 53.050 0.004 0.000 0.862 199 N CB -0.277 38.191 38.487 -0.032 0.000 0.986 199 N HN 0.442 nan 8.380 nan 0.000 0.429 200 R N -0.443 119.970 120.500 -0.146 0.000 2.237 200 R HA -0.054 4.276 4.340 -0.016 0.000 0.219 200 R C 0.915 176.980 176.300 -0.392 0.000 1.080 200 R CA 0.960 56.878 56.100 -0.303 0.000 0.995 200 R CB -0.556 29.487 30.300 -0.428 0.000 0.875 200 R HN 0.246 nan 8.270 nan 0.000 0.462 201 Y N 1.433 121.733 120.300 -0.000 0.000 2.544 201 Y HA 0.228 4.768 4.550 -0.016 0.000 0.286 201 Y C 0.745 176.642 175.900 -0.006 0.000 1.141 201 Y CA -0.229 57.869 58.100 -0.003 0.000 1.299 201 Y CB 0.136 38.594 38.460 -0.003 0.000 1.030 201 Y HN -0.094 nan 8.280 nan 0.000 0.543 202 L N 2.501 123.771 121.223 0.079 0.000 2.418 202 L HA 0.078 4.408 4.340 -0.016 0.000 0.274 202 L C 0.268 177.150 176.870 0.021 0.000 1.135 202 L CA -0.578 54.290 54.840 0.047 0.000 0.870 202 L CB 0.063 42.136 42.059 0.023 0.000 1.154 202 L HN 0.222 nan 8.230 nan 0.000 0.462 203 D N 4.054 124.469 120.400 0.024 0.000 2.363 203 D HA 0.083 4.713 4.640 -0.016 0.000 0.240 203 D C -1.980 174.321 176.300 0.003 0.000 1.236 203 D CA -1.842 52.165 54.000 0.012 0.000 0.927 203 D CB 0.333 41.142 40.800 0.014 0.000 1.150 203 D HN 0.156 nan 8.370 nan 0.000 0.458 204 P HA -0.068 nan 4.420 nan 0.000 0.218 204 P C 1.105 178.403 177.300 -0.004 0.000 1.149 204 P CA 2.242 65.339 63.100 -0.005 0.000 0.817 204 P CB -0.023 31.673 31.700 -0.006 0.000 0.785 205 A N -0.440 122.379 122.820 -0.002 0.000 1.898 205 A HA -0.228 4.082 4.320 -0.016 0.000 0.216 205 A C 2.219 179.802 177.584 -0.002 0.000 1.181 205 A CA 1.474 53.510 52.037 -0.002 0.000 0.620 205 A CB -1.183 17.817 19.000 -0.001 0.000 0.819 205 A HN 0.169 nan 8.150 nan 0.000 0.442 206 Q N -1.202 118.599 119.800 0.001 0.000 2.119 206 Q HA -0.153 4.178 4.340 -0.016 0.000 0.201 206 Q C 2.317 178.317 176.000 -0.001 0.000 0.972 206 Q CA 1.528 57.332 55.803 0.002 0.000 0.847 206 Q CB -0.132 28.611 28.738 0.009 0.000 0.903 206 Q HN 0.561 nan 8.270 nan 0.000 0.433 207 R N 0.994 121.493 120.500 -0.002 0.000 2.092 207 R HA -0.076 4.255 4.340 -0.016 0.000 0.231 207 R C 1.904 178.199 176.300 -0.008 0.000 1.119 207 R CA 1.598 57.694 56.100 -0.007 0.000 0.970 207 R CB -0.654 29.640 30.300 -0.011 0.000 0.864 207 R HN 0.227 nan 8.270 nan 0.000 0.440 208 A N 0.339 123.154 122.820 -0.008 0.000 1.877 208 A HA -0.019 4.291 4.320 -0.016 0.000 0.216 208 A C 2.390 179.970 177.584 -0.008 0.000 1.186 208 A CA 1.784 53.816 52.037 -0.008 0.000 0.620 208 A CB -1.124 17.872 19.000 -0.007 0.000 0.822 208 A HN 0.488 nan 8.150 nan 0.000 0.443 209 A N -0.292 122.524 122.820 -0.007 0.000 1.969 209 A HA 0.228 4.538 4.320 -0.016 0.000 0.218 209 A C 2.414 179.992 177.584 -0.010 0.000 1.169 209 A CA 1.774 53.806 52.037 -0.008 0.000 0.635 209 A CB -0.882 18.113 19.000 -0.008 0.000 0.810 209 A HN 1.084 nan 8.150 nan 0.000 0.445 210 A N -0.326 122.488 122.820 -0.010 0.000 2.070 210 A HA 0.018 4.328 4.320 -0.016 0.000 0.220 210 A C 2.057 179.633 177.584 -0.012 0.000 1.159 210 A CA 1.535 53.565 52.037 -0.012 0.000 0.656 210 A CB -0.843 18.151 19.000 -0.009 0.000 0.800 210 A HN 0.415 nan 8.150 nan 0.000 0.453 211 V N -0.106 119.802 119.914 -0.011 0.000 2.546 211 V HA -0.329 3.782 4.120 -0.016 0.000 0.254 211 V C 2.954 179.042 176.094 -0.009 0.000 1.076 211 V CA 1.787 64.081 62.300 -0.010 0.000 1.087 211 V CB -1.345 30.472 31.823 -0.009 0.000 0.674 211 V HN 0.631 nan 8.190 nan 0.000 0.470 212 A N -0.203 122.611 122.820 -0.010 0.000 1.978 212 A HA -0.186 4.125 4.320 -0.016 0.000 0.220 212 A C 2.116 179.693 177.584 -0.011 0.000 1.170 212 A CA 1.855 53.886 52.037 -0.010 0.000 0.636 212 A CB -0.457 18.536 19.000 -0.012 0.000 0.810 212 A HN 0.452 nan 8.150 nan 0.000 0.448 213 L N 0.552 121.766 121.223 -0.015 0.000 1.976 213 L HA -0.190 4.140 4.340 -0.016 0.000 0.209 213 L C 3.087 179.952 176.870 -0.008 0.000 1.071 213 L CA 2.524 57.354 54.840 -0.017 0.000 0.746 213 L CB -0.807 41.237 42.059 -0.023 0.000 0.890 213 L HN 0.564 nan 8.230 nan 0.000 0.432 214 S N -0.889 114.809 115.700 -0.005 0.000 2.383 214 S HA -0.125 4.335 4.470 -0.016 0.000 0.227 214 S C 2.133 176.738 174.600 0.008 0.000 1.026 214 S CA 0.752 58.954 58.200 0.003 0.000 0.981 214 S CB -0.832 62.370 63.200 0.003 0.000 0.818 214 S HN 0.329 nan 8.310 nan 0.000 0.472 215 A N 2.268 125.091 122.820 0.005 0.000 1.902 215 A HA 0.279 4.589 4.320 -0.016 0.000 0.217 215 A C 2.538 180.130 177.584 0.013 0.000 1.181 215 A CA 1.764 53.806 52.037 0.007 0.000 0.623 215 A CB -1.472 17.528 19.000 0.000 0.000 0.818 215 A HN 0.833 nan 8.150 nan 0.000 0.443 216 A N -0.383 122.441 122.820 0.007 0.000 1.902 216 A HA -0.020 4.290 4.320 -0.016 0.000 0.217 216 A C 2.182 179.775 177.584 0.014 0.000 1.181 216 A CA 1.487 53.529 52.037 0.008 0.000 0.623 216 A CB -0.528 18.472 19.000 0.000 0.000 0.818 216 A HN 0.471 nan 8.150 nan 0.000 0.443 217 L N -1.521 119.709 121.223 0.011 0.000 2.072 217 L HA -0.112 4.219 4.340 -0.016 0.000 0.205 217 L C 2.873 179.758 176.870 0.025 0.000 1.079 217 L CA 1.740 56.585 54.840 0.009 0.000 0.752 217 L CB -0.671 41.388 42.059 -0.000 0.000 0.906 217 L HN 0.458 nan 8.230 nan 0.000 0.436 218 T N -0.537 114.046 114.554 0.048 0.000 2.777 218 T HA -0.122 4.219 4.350 -0.016 0.000 0.266 218 T C 1.888 176.695 174.700 0.178 0.000 1.040 218 T CA 1.295 63.462 62.100 0.111 0.000 1.141 218 T CB 0.025 68.958 68.868 0.108 0.000 0.868 218 T HN 0.400 nan 8.240 nan 0.000 0.444 219 A N 1.245 124.124 122.820 0.100 0.000 1.883 219 A HA 0.131 4.441 4.320 -0.016 0.000 0.217 219 A C 2.726 180.363 177.584 0.088 0.000 1.186 219 A CA 2.195 54.285 52.037 0.089 0.000 0.624 219 A CB -1.396 17.629 19.000 0.041 0.000 0.822 219 A HN 0.647 nan 8.150 nan 0.000 0.444 220 A N -0.158 122.691 122.820 0.049 0.000 1.883 220 A HA 0.079 4.390 4.320 -0.016 0.000 0.217 220 A C 2.524 180.108 177.584 0.001 0.000 1.186 220 A CA 2.421 54.471 52.037 0.021 0.000 0.624 220 A CB -1.109 17.894 19.000 0.006 0.000 0.822 220 A HN 1.181 nan 8.150 nan 0.000 0.444 221 A N -1.176 121.632 122.820 -0.020 0.000 1.972 221 A HA -0.144 4.166 4.320 -0.016 0.000 0.219 221 A C 1.920 179.369 177.584 -0.225 0.000 1.169 221 A CA 1.931 53.890 52.037 -0.129 0.000 0.635 221 A CB -0.755 18.139 19.000 -0.177 0.000 0.810 221 A HN 0.713 nan 8.150 nan 0.000 0.446 222 H N -1.090 117.976 119.070 -0.007 0.000 2.448 222 H HA 0.312 4.858 4.556 -0.016 0.000 0.292 222 H C 2.290 177.616 175.328 -0.004 0.000 1.035 222 H CA 0.881 56.926 56.048 -0.005 0.000 1.349 222 H CB -0.002 29.757 29.762 -0.004 0.000 1.425 222 H HN 0.495 nan 8.280 nan 0.000 0.539 223 A N 0.920 123.792 122.820 0.088 0.000 2.121 223 A HA -0.017 4.293 4.320 -0.016 0.000 0.218 223 A C 2.357 179.953 177.584 0.019 0.000 1.154 223 A CA 1.097 53.163 52.037 0.047 0.000 0.679 223 A CB -0.766 18.255 19.000 0.034 0.000 0.795 223 A HN 0.454 nan 8.150 nan 0.000 0.458 224 A N 0.041 122.860 122.820 -0.002 0.000 2.125 224 A HA -0.055 4.255 4.320 -0.016 0.000 0.219 224 A C 2.288 179.864 177.584 -0.013 0.000 1.156 224 A CA 2.055 54.082 52.037 -0.017 0.000 0.671 224 A CB -1.264 17.711 19.000 -0.042 0.000 0.794 224 A HN 0.764 nan 8.150 nan 0.000 0.459 225 T N -2.490 112.061 114.554 -0.005 0.000 2.881 225 T HA 0.044 4.384 4.350 -0.016 0.000 0.270 225 T C 1.578 176.279 174.700 0.003 0.000 1.068 225 T CA 1.397 63.497 62.100 0.000 0.000 1.131 225 T CB -0.370 68.504 68.868 0.011 0.000 0.871 225 T HN 0.580 nan 8.240 nan 0.000 0.479 226 A N 0.892 123.715 122.820 0.006 0.000 2.251 226 A HA 0.641 4.951 4.320 -0.016 0.000 0.209 226 A C 1.306 178.891 177.584 0.002 0.000 1.187 226 A CA 0.326 52.366 52.037 0.005 0.000 0.823 226 A CB -0.813 18.192 19.000 0.009 0.000 0.846 226 A HN 1.407 nan 8.150 nan 0.000 0.486 227 G N -2.712 106.088 108.800 -0.001 0.000 2.541 227 G HA2 0.297 4.248 3.960 -0.016 0.000 0.686 227 G HA3 0.297 4.248 3.960 -0.016 0.000 0.686 227 G C 0.752 175.649 174.900 -0.004 0.000 1.286 227 G CA -0.194 44.904 45.100 -0.003 0.000 0.894 227 G HN 1.213 nan 8.290 nan 0.000 0.575 228 A N -0.658 122.159 122.820 -0.005 0.000 1.883 228 A HA -0.057 4.254 4.320 -0.016 0.000 0.217 228 A C 2.330 179.913 177.584 -0.002 0.000 1.186 228 A CA 2.875 54.909 52.037 -0.005 0.000 0.624 228 A CB -0.556 18.441 19.000 -0.006 0.000 0.822 228 A HN 1.316 nan 8.150 nan 0.000 0.444 229 Q N -0.410 119.390 119.800 0.000 0.000 2.079 229 Q HA 0.006 4.336 4.340 -0.016 0.000 0.200 229 Q C 2.093 178.095 176.000 0.004 0.000 0.974 229 Q CA 1.995 57.800 55.803 0.003 0.000 0.840 229 Q CB -0.604 28.136 28.738 0.003 0.000 0.898 229 Q HN 0.571 nan 8.270 nan 0.000 0.430 230 A N 0.304 123.126 122.820 0.004 0.000 1.908 230 A HA -0.155 4.155 4.320 -0.016 0.000 0.218 230 A C 2.278 179.866 177.584 0.007 0.000 1.181 230 A CA 2.092 54.133 52.037 0.006 0.000 0.627 230 A CB -1.247 17.757 19.000 0.007 0.000 0.818 230 A HN 0.516 nan 8.150 nan 0.000 0.445 231 A N -0.504 122.319 122.820 0.004 0.000 1.877 231 A HA -0.022 4.289 4.320 -0.016 0.000 0.216 231 A C 2.192 179.779 177.584 0.006 0.000 1.186 231 A CA 1.495 53.534 52.037 0.004 0.000 0.620 231 A CB -0.626 18.370 19.000 -0.005 0.000 0.822 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 L N -0.523 120.702 121.223 0.005 0.000 2.083 232 L HA -0.191 4.139 4.340 -0.016 0.000 0.209 232 L C 1.963 178.839 176.870 0.009 0.000 1.083 232 L CA 1.411 56.256 54.840 0.008 0.000 0.752 232 L CB -0.482 41.583 42.059 0.009 0.000 0.899 232 L HN 0.314 nan 8.230 nan 0.000 0.433 233 D N -0.237 120.168 120.400 0.008 0.000 2.149 233 D HA -0.093 4.537 4.640 -0.016 0.000 0.201 233 D C 2.224 178.529 176.300 0.008 0.000 0.972 233 D CA 1.266 55.270 54.000 0.008 0.000 0.835 233 D CB -0.033 40.771 40.800 0.007 0.000 0.966 233 D HN 0.281 nan 8.370 nan 0.000 0.476 234 A N 1.258 124.084 122.820 0.010 0.000 1.865 234 A HA -0.097 4.213 4.320 -0.016 0.000 0.217 234 A C 2.332 179.923 177.584 0.011 0.000 1.191 234 A CA 2.451 54.495 52.037 0.012 0.000 0.623 234 A CB -0.953 18.058 19.000 0.018 0.000 0.826 234 A HN 0.226 nan 8.150 nan 0.000 0.444 235 A N -0.294 122.533 122.820 0.011 0.000 1.873 235 A HA -0.236 4.074 4.320 -0.016 0.000 0.218 235 A C 2.202 179.790 177.584 0.005 0.000 1.193 235 A CA 2.491 54.533 52.037 0.009 0.000 0.629 235 A CB -0.517 18.488 19.000 0.009 0.000 0.826 235 A HN 0.470 nan 8.150 nan 0.000 0.447 236 R N 0.106 120.610 120.500 0.007 0.000 2.096 236 R HA -0.038 4.293 4.340 -0.016 0.000 0.235 236 R C 2.135 178.436 176.300 0.003 0.000 1.127 236 R CA 1.977 58.080 56.100 0.005 0.000 0.968 236 R CB -0.959 29.345 30.300 0.008 0.000 0.861 236 R HN 0.424 nan 8.270 nan 0.000 0.440 237 A N -0.404 122.418 122.820 0.004 0.000 1.898 237 A HA -0.073 4.237 4.320 -0.016 0.000 0.216 237 A C 2.328 179.912 177.584 0.001 0.000 1.181 237 A CA 1.680 53.718 52.037 0.002 0.000 0.620 237 A CB -0.699 18.303 19.000 0.003 0.000 0.819 237 A HN 0.170 nan 8.150 nan 0.000 0.442 238 V N 0.225 120.140 119.914 0.001 0.000 2.295 238 V HA -0.278 3.833 4.120 -0.016 0.000 0.246 238 V C 2.576 178.667 176.094 -0.004 0.000 1.049 238 V CA 2.026 64.326 62.300 -0.001 0.000 1.024 238 V CB -0.875 30.948 31.823 0.001 0.000 0.648 238 V HN 0.569 nan 8.190 nan 0.000 0.447 239 L N -0.169 121.051 121.223 -0.005 0.000 2.042 239 L HA -0.217 4.113 4.340 -0.016 0.000 0.210 239 L C 2.296 179.161 176.870 -0.009 0.000 1.076 239 L CA 1.611 56.446 54.840 -0.010 0.000 0.749 239 L CB -0.736 41.315 42.059 -0.013 0.000 0.893 239 L HN 0.329 nan 8.230 nan 0.000 0.432 240 D N -0.008 120.389 120.400 -0.005 0.000 2.264 240 D HA -0.092 4.538 4.640 -0.016 0.000 0.208 240 D C 2.044 178.341 176.300 -0.004 0.000 0.966 240 D CA 1.179 55.176 54.000 -0.004 0.000 0.864 240 D CB 0.112 40.910 40.800 -0.002 0.000 0.933 240 D HN 0.311 nan 8.370 nan 0.000 0.499 241 A N -0.015 122.802 122.820 -0.004 0.000 2.206 241 A HA 0.366 4.676 4.320 -0.016 0.000 0.211 241 A C 1.114 178.694 177.584 -0.006 0.000 1.158 241 A CA 0.461 52.495 52.037 -0.005 0.000 0.761 241 A CB 0.009 19.006 19.000 -0.004 0.000 0.801 241 A HN 0.151 nan 8.150 nan 0.000 0.473 242 A N 1.365 124.181 122.820 -0.007 0.000 2.292 242 A HA 0.647 4.957 4.320 -0.016 0.000 0.319 242 A C -2.471 175.108 177.584 -0.008 0.000 1.206 242 A CA -1.634 50.398 52.037 -0.008 0.000 0.835 242 A CB 0.483 19.476 19.000 -0.011 0.000 1.164 242 A HN 0.240 nan 8.150 nan 0.000 0.505 243 P HA 0.413 nan 4.420 nan 0.000 0.281 243 P C 0.631 177.926 177.300 -0.008 0.000 1.249 243 P CA 0.766 63.862 63.100 -0.007 0.000 0.810 243 P CB 1.192 32.889 31.700 -0.006 0.000 1.008 244 G N 0.615 109.410 108.800 -0.008 0.000 2.249 244 G HA2 -0.169 3.782 3.960 -0.016 0.000 0.273 244 G HA3 -0.169 3.782 3.960 -0.016 0.000 0.273 244 G C -0.203 174.690 174.900 -0.013 0.000 1.036 244 G CA 0.034 45.129 45.100 -0.009 0.000 0.824 244 G HN 0.518 nan 8.290 nan 0.000 0.504 245 V N 0.382 120.286 119.914 -0.015 0.000 2.304 245 V HA 0.700 4.810 4.120 -0.016 0.000 0.278 245 V C 0.584 176.662 176.094 -0.026 0.000 1.018 245 V CA -0.365 61.922 62.300 -0.022 0.000 0.814 245 V CB 1.371 33.180 31.823 -0.022 0.000 1.021 245 V HN 1.041 nan 8.190 nan 0.000 0.440 246 A N 5.397 128.200 122.820 -0.029 0.000 2.506 246 A HA 0.599 4.909 4.320 -0.016 0.000 0.320 246 A C -0.030 177.527 177.584 -0.045 0.000 1.424 246 A CA -0.300 51.720 52.037 -0.029 0.000 1.044 246 A CB 0.157 19.142 19.000 -0.024 0.000 1.140 246 A HN 0.622 nan 8.150 nan 0.000 0.538 247 V N 3.742 123.630 119.914 -0.044 0.000 2.479 247 V HA 0.019 4.129 4.120 -0.016 0.000 0.281 247 V C 0.695 176.752 176.094 -0.062 0.000 1.031 247 V CA 0.149 62.409 62.300 -0.068 0.000 1.038 247 V CB 0.585 32.378 31.823 -0.050 0.000 0.981 247 V HN 0.891 nan 8.190 nan 0.000 0.478 248 D N 3.077 123.407 120.400 -0.117 0.000 2.120 248 D HA 0.053 4.683 4.640 -0.016 0.000 0.202 248 D C 0.129 176.450 176.300 0.036 0.000 0.972 248 D CA 1.618 55.582 54.000 -0.061 0.000 0.837 248 D CB 0.240 40.986 40.800 -0.091 0.000 0.989 248 D HN 0.736 nan 8.370 nan 0.000 0.469 249 Y N -1.654 118.653 120.300 0.011 0.000 2.609 249 Y HA 0.592 5.132 4.550 -0.016 0.000 0.336 249 Y C -1.690 174.217 175.900 0.010 0.000 1.129 249 Y CA -1.682 56.425 58.100 0.012 0.000 1.040 249 Y CB 1.131 39.602 38.460 0.019 0.000 1.310 249 Y HN -0.229 nan 8.280 nan 0.000 0.460 250 L N 2.223 123.592 121.223 0.243 0.000 2.504 250 L HA 0.611 4.941 4.340 -0.016 0.000 0.265 250 L C -1.620 175.345 176.870 0.158 0.000 0.975 250 L CA -0.277 54.660 54.840 0.162 0.000 0.864 250 L CB 1.650 43.748 42.059 0.064 0.000 1.212 250 L HN 0.836 nan 8.230 nan 0.000 0.416 251 E N 4.287 124.589 120.200 0.171 0.000 2.272 251 E HA 0.435 4.775 4.350 -0.016 0.000 0.269 251 E C -1.681 174.942 176.600 0.039 0.000 0.877 251 E CA -1.010 55.438 56.400 0.080 0.000 0.755 251 E CB 3.069 32.787 29.700 0.030 0.000 1.192 251 E HN 0.476 nan 8.360 nan 0.000 0.422 252 L N 3.471 124.702 121.223 0.013 0.000 2.272 252 L HA 0.454 4.785 4.340 -0.016 0.000 0.289 252 L C -0.880 175.982 176.870 -0.013 0.000 1.032 252 L CA -0.114 54.722 54.840 -0.006 0.000 0.810 252 L CB 0.447 42.502 42.059 -0.007 0.000 1.205 252 L HN 0.419 nan 8.230 nan 0.000 0.422 253 R N 2.068 122.556 120.500 -0.021 0.000 2.888 253 R HA 0.431 4.762 4.340 -0.016 0.000 0.264 253 R C -1.033 175.260 176.300 -0.013 0.000 1.045 253 R CA -0.843 55.248 56.100 -0.015 0.000 0.962 253 R CB 1.174 31.469 30.300 -0.008 0.000 1.210 253 R HN 0.805 nan 8.270 nan 0.000 0.479 254 D N -0.390 120.008 120.400 -0.003 0.000 2.384 254 D HA 0.003 4.633 4.640 -0.016 0.000 0.244 254 D C 1.476 177.795 176.300 0.031 0.000 1.251 254 D CA -0.381 53.622 54.000 0.004 0.000 0.961 254 D CB 0.389 41.191 40.800 0.003 0.000 1.116 254 D HN 0.582 nan 8.370 nan 0.000 0.484 255 I N -3.641 116.955 120.570 0.044 0.000 2.756 255 I HA 0.122 4.283 4.170 -0.016 0.000 0.262 255 I C 1.568 177.785 176.117 0.167 0.000 1.225 255 I CA 1.221 62.588 61.300 0.111 0.000 1.472 255 I CB -0.438 37.620 38.000 0.096 0.000 1.094 255 I HN 0.374 nan 8.210 nan 0.000 0.454 256 G N 0.662 109.506 108.800 0.074 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 0.920 175.829 174.900 0.016 0.000 1.159 256 G CA -0.121 44.994 45.100 0.025 0.000 0.763 256 G HN 0.483 nan 8.290 nan 0.000 0.549 257 L N -1.570 119.689 121.223 0.060 0.000 4.560 257 L HA -0.166 4.164 4.340 -0.016 0.000 0.415 257 L C 1.538 178.403 176.870 -0.009 0.000 1.123 257 L CA -0.050 54.810 54.840 0.033 0.000 0.991 257 L CB -1.913 40.164 42.059 0.031 0.000 2.127 257 L HN 0.348 nan 8.230 nan 0.000 0.765 258 G N -0.149 108.645 108.800 -0.010 0.000 2.588 258 G HA2 0.497 4.448 3.960 -0.016 0.000 0.278 258 G HA3 0.497 4.448 3.960 -0.016 0.000 0.278 258 G C -2.414 172.477 174.900 -0.014 0.000 1.307 258 G CA -0.820 44.269 45.100 -0.017 0.000 1.016 258 G HN -0.021 nan 8.290 nan 0.000 0.503 259 P HA 0.094 nan 4.420 nan 0.000 0.265 259 P C -0.034 177.260 177.300 -0.010 0.000 1.193 259 P CA -0.152 62.940 63.100 -0.013 0.000 0.765 259 P CB 0.502 32.195 31.700 -0.012 0.000 0.823 260 M N 6.572 126.165 119.600 -0.011 0.000 2.246 260 M HA 0.190 4.660 4.480 -0.016 0.000 0.350 260 M C -2.087 174.208 176.300 -0.009 0.000 1.406 260 M CA -1.691 53.603 55.300 -0.010 0.000 1.089 260 M CB -0.357 32.236 32.600 -0.011 0.000 1.782 260 M HN 0.188 nan 8.290 nan 0.000 0.457 261 P HA 0.084 nan 4.420 nan 0.000 0.275 261 P C 0.544 177.840 177.300 -0.008 0.000 1.228 261 P CA -0.219 62.877 63.100 -0.008 0.000 0.786 261 P CB 0.654 32.350 31.700 -0.007 0.000 0.927 262 L N 0.271 121.490 121.223 -0.007 0.000 2.064 262 L HA -0.194 4.137 4.340 -0.016 0.000 0.216 262 L C 1.184 178.050 176.870 -0.007 0.000 1.077 262 L CA 1.607 56.443 54.840 -0.006 0.000 0.766 262 L CB -0.807 41.249 42.059 -0.005 0.000 0.890 262 L HN 0.584 nan 8.230 nan 0.000 0.435 263 N N -1.168 117.528 118.700 -0.007 0.000 2.525 263 N HA 0.616 5.347 4.740 -0.016 0.000 0.270 263 N C -0.212 175.293 175.510 -0.009 0.000 1.321 263 N CA 0.282 53.327 53.050 -0.009 0.000 0.797 263 N CB 2.290 40.773 38.487 -0.007 0.000 1.529 263 N HN 0.083 nan 8.380 nan 0.000 0.491 264 G N -0.184 108.609 108.800 -0.011 0.000 2.352 264 G HA2 -0.074 3.876 3.960 -0.016 0.000 0.324 264 G HA3 -0.074 3.876 3.960 -0.016 0.000 0.324 264 G C -1.360 173.531 174.900 -0.015 0.000 1.249 264 G CA -0.698 44.395 45.100 -0.011 0.000 1.053 264 G HN 0.622 nan 8.290 nan 0.000 0.492 265 S N -0.046 115.647 115.700 -0.012 0.000 2.565 265 S HA 0.692 5.153 4.470 -0.016 0.000 0.276 265 S C 0.772 175.361 174.600 -0.018 0.000 1.326 265 S CA 0.609 58.800 58.200 -0.016 0.000 1.045 265 S CB 1.171 64.366 63.200 -0.007 0.000 0.918 265 S HN 1.810 nan 8.310 nan 0.000 0.505 266 G N 0.985 109.766 108.800 -0.032 0.000 2.827 266 G HA2 0.699 4.649 3.960 -0.016 0.000 0.296 266 G HA3 0.699 4.649 3.960 -0.016 0.000 0.296 266 G C -1.631 173.220 174.900 -0.082 0.000 1.362 266 G CA -0.791 44.285 45.100 -0.041 0.000 0.809 266 G HN 0.513 nan 8.290 nan 0.000 0.522 267 R N -1.089 119.345 120.500 -0.110 0.000 2.621 267 R HA 0.655 4.985 4.340 -0.016 0.000 0.284 267 R C -1.709 174.508 176.300 -0.138 0.000 0.998 267 R CA -0.668 55.306 56.100 -0.209 0.000 0.895 267 R CB 1.709 31.752 30.300 -0.428 0.000 1.195 267 R HN 0.512 nan 8.270 nan 0.000 0.450 268 L N 5.010 126.160 121.223 -0.123 0.000 2.287 268 L HA 0.601 4.932 4.340 -0.016 0.000 0.287 268 L C -1.693 175.155 176.870 -0.037 0.000 1.022 268 L CA -0.356 54.451 54.840 -0.055 0.000 0.814 268 L CB 1.192 43.229 42.059 -0.036 0.000 1.217 268 L HN 0.594 nan 8.230 nan 0.000 0.420 269 L N 5.784 127.028 121.223 0.036 0.000 2.346 269 L HA 0.768 5.099 4.340 -0.016 0.000 0.276 269 L C -0.540 176.447 176.870 0.196 0.000 1.006 269 L CA -0.546 54.370 54.840 0.125 0.000 0.817 269 L CB 1.956 44.137 42.059 0.202 0.000 1.272 269 L HN 0.415 nan 8.230 nan 0.000 0.421 270 V N 1.780 121.751 119.914 0.096 0.000 2.876 270 V HA 0.972 5.082 4.120 -0.016 0.000 0.312 270 V C -1.198 174.720 176.094 -0.293 0.000 1.085 270 V CA -0.248 62.001 62.300 -0.085 0.000 0.945 270 V CB 2.009 33.794 31.823 -0.064 0.000 1.017 270 V HN 0.895 nan 8.190 nan 0.000 0.428 271 A N 4.546 126.968 122.820 -0.663 0.000 2.449 271 A HA 1.048 5.359 4.320 -0.016 0.000 0.302 271 A C -0.643 176.719 177.584 -0.371 0.000 1.048 271 A CA -0.027 51.681 52.037 -0.548 0.000 0.708 271 A CB 1.896 20.399 19.000 -0.829 0.000 1.274 271 A HN 2.150 nan 8.150 nan 0.000 0.410 272 A N 1.711 124.408 122.820 -0.204 0.000 2.572 272 A HA 0.824 5.135 4.320 -0.016 0.000 0.295 272 A C -0.723 176.809 177.584 -0.086 0.000 1.072 272 A CA -0.723 51.236 52.037 -0.130 0.000 0.691 272 A CB 1.291 20.234 19.000 -0.095 0.000 1.291 272 A HN 0.800 nan 8.150 nan 0.000 0.404 273 R N 0.370 120.832 120.500 -0.064 0.000 2.346 273 R HA 0.594 4.924 4.340 -0.016 0.000 0.311 273 R C -1.635 174.647 176.300 -0.031 0.000 0.983 273 R CA -0.564 55.510 56.100 -0.043 0.000 0.880 273 R CB 1.272 31.549 30.300 -0.038 0.000 1.100 273 R HN 0.443 nan 8.270 nan 0.000 0.453 274 L N 2.968 124.178 121.223 -0.022 0.000 2.318 274 L HA 0.372 4.702 4.340 -0.016 0.000 0.277 274 L C 1.007 177.874 176.870 -0.006 0.000 1.008 274 L CA 0.338 55.170 54.840 -0.012 0.000 0.846 274 L CB 1.459 43.514 42.059 -0.007 0.000 1.220 274 L HN 0.960 nan 8.230 nan 0.000 0.423 275 G N 2.725 111.520 108.800 -0.008 0.000 2.602 275 G HA2 -0.413 3.537 3.960 -0.016 0.000 0.310 275 G HA3 -0.413 3.537 3.960 -0.016 0.000 0.310 275 G C 0.787 175.679 174.900 -0.013 0.000 1.183 275 G CA 0.765 45.861 45.100 -0.006 0.000 0.979 275 G HN 0.730 nan 8.290 nan 0.000 0.545 276 T N -1.901 112.644 114.554 -0.014 0.000 3.054 276 T HA 0.495 4.836 4.350 -0.016 0.000 0.255 276 T C 0.867 175.546 174.700 -0.036 0.000 1.035 276 T CA 1.446 63.529 62.100 -0.029 0.000 0.941 276 T CB 0.382 69.226 68.868 -0.040 0.000 1.026 276 T HN 1.478 nan 8.240 nan 0.000 0.533 277 T N 1.076 115.619 114.554 -0.019 0.000 2.794 277 T HA 0.544 4.884 4.350 -0.016 0.000 0.280 277 T C -0.530 174.158 174.700 -0.020 0.000 0.987 277 T CA -0.896 61.196 62.100 -0.015 0.000 0.993 277 T CB 1.271 70.154 68.868 0.025 0.000 0.939 277 T HN 0.336 nan 8.240 nan 0.000 0.449 278 R N 4.298 124.780 120.500 -0.029 0.000 2.254 278 R HA 0.636 4.966 4.340 -0.016 0.000 0.318 278 R C -0.783 175.501 176.300 -0.028 0.000 1.031 278 R CA -0.540 55.537 56.100 -0.039 0.000 0.905 278 R CB 0.482 30.752 30.300 -0.050 0.000 1.050 278 R HN 0.660 nan 8.270 nan 0.000 0.456 279 L N 5.699 126.899 121.223 -0.038 0.000 2.342 279 L HA 0.578 4.909 4.340 -0.016 0.000 0.271 279 L C -0.708 176.136 176.870 -0.044 0.000 1.008 279 L CA -0.999 53.825 54.840 -0.027 0.000 0.818 279 L CB 1.696 43.742 42.059 -0.022 0.000 1.296 279 L HN 0.486 nan 8.230 nan 0.000 0.427 280 L N 1.258 122.472 121.223 -0.014 0.000 2.371 280 L HA 0.702 5.033 4.340 -0.016 0.000 0.262 280 L C -1.280 175.598 176.870 0.014 0.000 1.006 280 L CA -0.653 54.184 54.840 -0.006 0.000 0.818 280 L CB 2.366 44.458 42.059 0.055 0.000 1.354 280 L HN 0.498 nan 8.230 nan 0.000 0.415 281 D N 0.468 120.879 120.400 0.018 0.000 2.599 281 D HA 0.485 5.115 4.640 -0.016 0.000 0.252 281 D C -1.788 174.533 176.300 0.036 0.000 1.232 281 D CA -0.291 53.725 54.000 0.028 0.000 0.819 281 D CB 2.800 43.604 40.800 0.006 0.000 1.401 281 D HN 0.724 nan 8.370 nan 0.000 0.429 282 N N 0.158 118.870 118.700 0.020 0.000 2.708 282 N HA 0.665 5.396 4.740 -0.016 0.000 0.257 282 N C -1.724 173.747 175.510 -0.065 0.000 1.373 282 N CA -0.757 52.275 53.050 -0.030 0.000 0.843 282 N CB 1.851 40.303 38.487 -0.058 0.000 1.503 282 N HN 0.390 nan 8.380 nan 0.000 0.504 283 I N -0.171 120.331 120.570 -0.113 0.000 2.827 283 I HA 0.692 4.852 4.170 -0.016 0.000 0.298 283 I C -0.858 175.173 176.117 -0.143 0.000 1.235 283 I CA -1.079 60.162 61.300 -0.099 0.000 1.021 283 I CB 2.076 40.045 38.000 -0.052 0.000 1.259 283 I HN 0.963 nan 8.210 nan 0.000 0.427 284 A N 7.397 130.147 122.820 -0.116 0.000 2.520 284 A HA 0.470 4.781 4.320 -0.016 0.000 0.245 284 A C -0.626 176.902 177.584 -0.093 0.000 1.072 284 A CA 0.328 52.303 52.037 -0.103 0.000 0.761 284 A CB -0.158 18.806 19.000 -0.061 0.000 1.004 284 A HN 0.466 nan 8.150 nan 0.000 0.499 285 I N 2.359 122.877 120.570 -0.087 0.000 2.545 285 I HA 0.370 4.530 4.170 -0.016 0.000 0.292 285 I C -0.592 175.488 176.117 -0.061 0.000 1.040 285 I CA -0.509 60.745 61.300 -0.077 0.000 1.068 285 I CB 1.931 39.892 38.000 -0.065 0.000 1.251 285 I HN 0.606 nan 8.210 nan 0.000 0.424 286 E N 5.900 126.063 120.200 -0.062 0.000 2.165 286 E HA 0.435 4.775 4.350 -0.016 0.000 0.266 286 E C -0.585 175.992 176.600 -0.039 0.000 0.889 286 E CA -0.782 55.590 56.400 -0.045 0.000 0.756 286 E CB 2.682 32.356 29.700 -0.044 0.000 1.131 286 E HN 0.278 nan 8.360 nan 0.000 0.411 287 I N 2.161 122.715 120.570 -0.028 0.000 2.352 287 I HA 0.375 4.536 4.170 -0.016 0.000 0.290 287 I C 1.130 177.237 176.117 -0.016 0.000 1.036 287 I CA 0.631 61.918 61.300 -0.022 0.000 1.336 287 I CB 0.004 37.993 38.000 -0.017 0.000 1.407 287 I HN 0.681 nan 8.210 nan 0.000 0.497 288 G N 0.000 108.791 108.800 -0.015 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925