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 1dqa_1_C DATA FIRST_RESID 468 DATA SEQUENCE IQLVNAKHIP AYKLETLIET HERGVSIRRQ LLSKKLSEPS SLQYLPYRDY DATA SEQUENCE NYSLVMGACC ENVIGYMPIP VGVAGPLCLD EKEFQVPMAT TEGCLVASTN DATA SEQUENCE RGCRAIGLGG GASSRVLADG MTRGPVVRLP RACDSAEVKA WLETSEGFAV DATA SEQUENCE IKEAFDSTSR FARLQKLHTS IAGRNLYIRF QSRSGDAMGM NMISKGTEKA DATA SEQUENCE LSKLHEYFPE MQILAVSGNY CTDKKPAAIN WIEGRGKSVV CEAVIPAKVV DATA SEQUENCE REVLKTTTEA MIEVNINKNL VGSAMAGSIG GYNAHAANIV TAIYIACGQD DATA SEQUENCE AAQNVGSSNC ITLMEASGPT NEDLYISCTM PSIEIGTVGG GTNLLPQQAC DATA SEQUENCE LQMLGVQGAC KDNPGENARQ LARIVCGTVM AGELSLMAAL AAGHLVKSHM DATA SEQUENCE IHNR 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 468 I HA 0.000 nan 4.170 nan 0.000 0.288 468 I C 0.000 176.096 176.117 -0.036 0.000 1.063 468 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 468 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 469 Q N 2.067 121.850 119.800 -0.028 0.000 2.181 469 Q HA -0.167 4.196 4.340 0.038 0.000 0.205 469 Q C 1.941 177.927 176.000 -0.022 0.000 0.980 469 Q CA 2.134 57.923 55.803 -0.024 0.000 0.862 469 Q CB -0.226 28.502 28.738 -0.018 0.000 0.905 469 Q HN 0.528 nan 8.270 nan 0.000 0.429 470 L N -0.826 120.383 121.223 -0.023 0.000 1.976 470 L HA -0.126 4.237 4.340 0.038 0.000 0.209 470 L C 2.196 179.051 176.870 -0.026 0.000 1.071 470 L CA 1.669 56.496 54.840 -0.021 0.000 0.746 470 L CB -0.919 41.126 42.059 -0.023 0.000 0.890 470 L HN 0.160 nan 8.230 nan 0.000 0.432 471 V N 0.639 120.530 119.914 -0.038 0.000 2.287 471 V HA -0.330 3.813 4.120 0.038 0.000 0.248 471 V C 2.284 178.342 176.094 -0.060 0.000 1.053 471 V CA 2.117 64.385 62.300 -0.053 0.000 1.027 471 V CB -0.958 30.825 31.823 -0.067 0.000 0.646 471 V HN 0.562 nan 8.190 nan 0.000 0.447 472 N N 0.201 118.866 118.700 -0.058 0.000 2.381 472 N HA -0.051 4.712 4.740 0.038 0.000 0.182 472 N C 1.730 177.223 175.510 -0.029 0.000 1.025 472 N CA 1.420 54.430 53.050 -0.066 0.000 0.888 472 N CB -0.202 38.252 38.487 -0.055 0.000 0.965 472 N HN 0.540 nan 8.380 nan 0.000 0.438 473 A N 1.838 124.652 122.820 -0.010 0.000 1.835 473 A HA 0.008 4.350 4.320 0.038 0.000 0.213 473 A C 1.959 179.566 177.584 0.037 0.000 1.210 473 A CA 0.899 52.943 52.037 0.011 0.000 0.605 473 A CB -0.132 18.869 19.000 0.003 0.000 0.860 473 A HN -0.045 nan 8.150 nan 0.000 0.447 474 K N -0.620 119.797 120.400 0.028 0.000 2.555 474 K HA -0.075 4.268 4.320 0.038 0.000 0.193 474 K C 0.166 176.834 176.600 0.113 0.000 1.032 474 K CA 0.650 56.964 56.287 0.045 0.000 1.004 474 K CB -0.501 32.008 32.500 0.015 0.000 0.804 474 K HN 0.677 nan 8.250 nan 0.000 0.496 475 H N -0.039 119.015 119.070 -0.026 0.000 2.899 475 H HA -0.180 4.398 4.556 0.038 0.000 0.282 475 H C -0.387 174.918 175.328 -0.039 0.000 1.198 475 H CA 0.436 56.469 56.048 -0.025 0.000 1.140 475 H CB -1.646 28.107 29.762 -0.015 0.000 1.317 475 H HN 0.167 nan 8.280 nan 0.000 0.375 476 I N 1.994 122.572 120.570 0.014 0.000 2.775 476 I HA -0.033 4.160 4.170 0.038 0.000 0.290 476 I C -1.490 174.567 176.117 -0.099 0.000 1.203 476 I CA -1.067 60.208 61.300 -0.042 0.000 1.433 476 I CB 0.372 38.330 38.000 -0.070 0.000 1.354 476 I HN 0.087 nan 8.210 nan 0.000 0.579 477 P HA 0.125 nan 4.420 nan 0.000 0.280 477 P C 0.179 177.313 177.300 -0.277 0.000 1.244 477 P CA -0.250 62.721 63.100 -0.215 0.000 0.784 477 P CB 1.264 32.724 31.700 -0.401 0.000 0.913 478 A N 3.484 126.232 122.820 -0.119 0.000 1.978 478 A HA -0.233 4.109 4.320 0.038 0.000 0.220 478 A C 1.786 179.341 177.584 -0.049 0.000 1.170 478 A CA 1.693 53.685 52.037 -0.074 0.000 0.636 478 A CB -1.722 17.265 19.000 -0.021 0.000 0.810 478 A HN 0.760 nan 8.150 nan 0.000 0.448 479 Y N -0.630 119.664 120.300 -0.010 0.000 2.333 479 Y HA 0.031 4.604 4.550 0.038 0.000 0.290 479 Y C 1.469 177.372 175.900 0.005 0.000 1.144 479 Y CA 1.363 59.462 58.100 -0.002 0.000 1.228 479 Y CB -0.359 38.104 38.460 0.005 0.000 0.985 479 Y HN 0.162 nan 8.280 nan 0.000 0.542 480 K N 0.852 121.006 120.400 -0.410 0.000 2.504 480 K HA 0.176 4.519 4.320 0.038 0.000 0.199 480 K C 1.308 177.836 176.600 -0.120 0.000 1.028 480 K CA 0.020 56.158 56.287 -0.248 0.000 1.164 480 K CB -0.028 32.248 32.500 -0.373 0.000 0.877 480 K HN 0.426 nan 8.250 nan 0.000 0.508 481 L N 0.636 121.810 121.223 -0.083 0.000 2.046 481 L HA -0.198 4.165 4.340 0.038 0.000 0.208 481 L C 1.756 178.610 176.870 -0.026 0.000 1.077 481 L CA 1.335 56.142 54.840 -0.055 0.000 0.747 481 L CB -0.138 41.891 42.059 -0.049 0.000 0.896 481 L HN 0.142 nan 8.230 nan 0.000 0.432 482 E N -0.418 119.785 120.200 0.006 0.000 2.209 482 E HA -0.198 4.175 4.350 0.038 0.000 0.196 482 E C 2.139 178.738 176.600 -0.002 0.000 0.993 482 E CA 1.736 58.149 56.400 0.022 0.000 0.819 482 E CB -0.312 29.448 29.700 0.099 0.000 0.745 482 E HN 0.584 nan 8.360 nan 0.000 0.477 483 T N -0.959 113.594 114.554 -0.001 0.000 2.777 483 T HA -0.113 4.259 4.350 0.038 0.000 0.266 483 T C 1.951 176.638 174.700 -0.022 0.000 1.040 483 T CA 0.900 62.996 62.100 -0.007 0.000 1.141 483 T CB -0.403 68.462 68.868 -0.005 0.000 0.868 483 T HN 0.192 nan 8.240 nan 0.000 0.444 484 L N 0.044 121.249 121.223 -0.030 0.000 2.093 484 L HA 0.302 4.665 4.340 0.038 0.000 0.208 484 L C 0.888 177.740 176.870 -0.031 0.000 1.085 484 L CA 0.998 55.819 54.840 -0.032 0.000 0.755 484 L CB -0.154 41.882 42.059 -0.039 0.000 0.904 484 L HN 0.304 nan 8.230 nan 0.000 0.435 485 I N -0.615 119.935 120.570 -0.033 0.000 2.797 485 I HA 0.042 4.235 4.170 0.038 0.000 0.310 485 I C 0.515 176.602 176.117 -0.051 0.000 0.990 485 I CA -0.161 61.118 61.300 -0.035 0.000 1.228 485 I CB 1.129 39.112 38.000 -0.029 0.000 1.406 485 I HN 0.012 nan 8.210 nan 0.000 0.534 486 E N 1.555 121.725 120.200 -0.051 0.000 2.496 486 E HA 0.188 4.561 4.350 0.038 0.000 0.200 486 E C -0.997 175.548 176.600 -0.091 0.000 1.016 486 E CA 0.042 56.400 56.400 -0.070 0.000 0.962 486 E CB 0.676 30.349 29.700 -0.045 0.000 1.071 486 E HN 0.556 nan 8.360 nan 0.000 0.457 487 T N -1.258 113.243 114.554 -0.089 0.000 3.032 487 T HA 0.198 4.570 4.350 0.038 0.000 0.312 487 T C 0.120 174.799 174.700 -0.036 0.000 1.078 487 T CA -0.640 61.423 62.100 -0.062 0.000 1.028 487 T CB 1.382 70.257 68.868 0.012 0.000 1.091 487 T HN 0.129 nan 8.240 nan 0.000 0.457 488 H N 1.205 120.322 119.070 0.079 0.000 2.321 488 H HA -0.057 4.522 4.556 0.038 0.000 0.300 488 H C 2.196 177.554 175.328 0.050 0.000 1.087 488 H CA 1.815 57.915 56.048 0.087 0.000 1.319 488 H CB 0.486 30.359 29.762 0.184 0.000 1.379 488 H HN 0.694 nan 8.280 nan 0.000 0.501 489 E N 0.865 121.230 120.200 0.276 0.000 2.110 489 E HA -0.211 4.161 4.350 0.038 0.000 0.193 489 E C 2.327 179.023 176.600 0.160 0.000 0.988 489 E CA 0.729 57.275 56.400 0.244 0.000 0.804 489 E CB 0.087 29.975 29.700 0.314 0.000 0.745 489 E HN 0.285 nan 8.360 nan 0.000 0.458 490 R N -0.432 120.135 120.500 0.111 0.000 2.148 490 R HA -0.071 4.292 4.340 0.038 0.000 0.227 490 R C 2.239 178.549 176.300 0.017 0.000 1.103 490 R CA 1.249 57.390 56.100 0.068 0.000 0.983 490 R CB -0.306 30.019 30.300 0.043 0.000 0.874 490 R HN 0.227 nan 8.270 nan 0.000 0.451 491 G N -0.074 108.730 108.800 0.006 0.000 2.402 491 G HA2 -0.191 3.791 3.960 0.038 0.000 0.216 491 G HA3 -0.191 3.791 3.960 0.038 0.000 0.216 491 G C 1.339 176.197 174.900 -0.069 0.000 1.162 491 G CA 0.793 45.878 45.100 -0.024 0.000 0.777 491 G HN 0.200 nan 8.290 nan 0.000 0.539 492 V N 0.901 120.749 119.914 -0.111 0.000 2.295 492 V HA -0.183 3.959 4.120 0.038 0.000 0.246 492 V C 3.046 179.001 176.094 -0.231 0.000 1.049 492 V CA 2.218 64.396 62.300 -0.203 0.000 1.024 492 V CB -0.435 31.186 31.823 -0.336 0.000 0.648 492 V HN 0.503 nan 8.190 nan 0.000 0.447 493 S N -0.229 115.378 115.700 -0.155 0.000 2.359 493 S HA -0.190 4.303 4.470 0.038 0.000 0.224 493 S C 1.963 176.463 174.600 -0.167 0.000 1.035 493 S CA 1.921 59.992 58.200 -0.215 0.000 1.018 493 S CB -0.381 62.830 63.200 0.019 0.000 0.876 493 S HN 0.508 nan 8.310 nan 0.000 0.448 494 I N 0.890 121.402 120.570 -0.097 0.000 2.315 494 I HA -0.129 4.064 4.170 0.038 0.000 0.248 494 I C 2.833 178.891 176.117 -0.097 0.000 1.117 494 I CA 1.328 62.580 61.300 -0.081 0.000 1.404 494 I CB -0.329 37.639 38.000 -0.054 0.000 1.071 494 I HN 0.343 nan 8.210 nan 0.000 0.419 495 R N 1.156 121.591 120.500 -0.110 0.000 2.096 495 R HA -0.145 4.218 4.340 0.038 0.000 0.235 495 R C 2.408 178.636 176.300 -0.121 0.000 1.127 495 R CA 1.335 57.374 56.100 -0.102 0.000 0.968 495 R CB -0.068 30.177 30.300 -0.092 0.000 0.861 495 R HN 0.230 nan 8.270 nan 0.000 0.440 496 R N -0.098 120.296 120.500 -0.178 0.000 2.096 496 R HA -0.128 4.234 4.340 0.038 0.000 0.235 496 R C 2.453 178.668 176.300 -0.142 0.000 1.127 496 R CA 1.904 57.887 56.100 -0.195 0.000 0.968 496 R CB -0.169 29.931 30.300 -0.334 0.000 0.861 496 R HN 0.403 nan 8.270 nan 0.000 0.440 497 Q N 0.047 119.770 119.800 -0.130 0.000 2.046 497 Q HA -0.116 4.247 4.340 0.038 0.000 0.200 497 Q C 2.074 178.029 176.000 -0.074 0.000 0.975 497 Q CA 0.964 56.712 55.803 -0.091 0.000 0.836 497 Q CB -0.003 28.689 28.738 -0.077 0.000 0.896 497 Q HN 0.182 nan 8.270 nan 0.000 0.428 498 L N 0.417 121.595 121.223 -0.074 0.000 2.012 498 L HA -0.184 4.179 4.340 0.038 0.000 0.210 498 L C 2.357 179.191 176.870 -0.061 0.000 1.073 498 L CA 1.406 56.207 54.840 -0.065 0.000 0.748 498 L CB -1.287 40.732 42.059 -0.068 0.000 0.891 498 L HN 0.333 nan 8.230 nan 0.000 0.431 499 L N 0.151 121.335 121.223 -0.065 0.000 2.046 499 L HA -0.195 4.168 4.340 0.038 0.000 0.208 499 L C 2.803 179.643 176.870 -0.049 0.000 1.077 499 L CA 2.165 56.972 54.840 -0.055 0.000 0.747 499 L CB -0.775 41.249 42.059 -0.059 0.000 0.896 499 L HN 0.425 nan 8.230 nan 0.000 0.432 500 S N -1.056 114.610 115.700 -0.057 0.000 2.399 500 S HA -0.239 4.253 4.470 0.038 0.000 0.231 500 S C 1.960 176.538 174.600 -0.036 0.000 1.022 500 S CA 1.310 59.482 58.200 -0.047 0.000 0.983 500 S CB -0.657 62.511 63.200 -0.054 0.000 0.803 500 S HN 0.601 nan 8.310 nan 0.000 0.480 501 K N 1.246 121.623 120.400 -0.038 0.000 2.211 501 K HA 0.038 4.381 4.320 0.038 0.000 0.203 501 K C 1.982 178.565 176.600 -0.027 0.000 1.050 501 K CA 1.177 57.445 56.287 -0.032 0.000 0.945 501 K CB -0.102 32.377 32.500 -0.035 0.000 0.732 501 K HN 0.466 nan 8.250 nan 0.000 0.451 502 K N 0.560 120.942 120.400 -0.029 0.000 2.459 502 K HA 0.100 4.443 4.320 0.038 0.000 0.193 502 K C 0.383 176.972 176.600 -0.018 0.000 1.030 502 K CA 0.154 56.427 56.287 -0.024 0.000 1.026 502 K CB 0.116 32.599 32.500 -0.027 0.000 0.809 502 K HN 0.056 nan 8.250 nan 0.000 0.504 503 L N 1.129 122.341 121.223 -0.018 0.000 2.418 503 L HA 0.061 4.424 4.340 0.038 0.000 0.265 503 L C 1.819 178.684 176.870 -0.009 0.000 1.143 503 L CA -0.398 54.434 54.840 -0.013 0.000 0.809 503 L CB 1.329 43.379 42.059 -0.014 0.000 1.124 503 L HN 0.096 nan 8.230 nan 0.000 0.456 504 S N 0.261 115.958 115.700 -0.006 0.000 2.382 504 S HA -0.080 4.413 4.470 0.038 0.000 0.228 504 S C 0.632 175.231 174.600 -0.002 0.000 1.027 504 S CA 0.827 59.025 58.200 -0.003 0.000 0.991 504 S CB -0.042 63.157 63.200 -0.002 0.000 0.823 504 S HN 0.621 nan 8.310 nan 0.000 0.469 505 E N 1.675 121.875 120.200 -0.000 0.000 2.255 505 E HA 0.356 4.729 4.350 0.038 0.000 0.245 505 E C -2.304 174.297 176.600 0.002 0.000 0.909 505 E CA -2.374 54.028 56.400 0.004 0.000 0.747 505 E CB 1.660 31.366 29.700 0.010 0.000 1.215 505 E HN 0.172 nan 8.360 nan 0.000 0.424 506 P HA -0.155 nan 4.420 nan 0.000 0.219 506 P C 1.200 178.494 177.300 -0.009 0.000 1.146 506 P CA 1.125 64.219 63.100 -0.010 0.000 0.808 506 P CB 0.326 32.019 31.700 -0.013 0.000 0.779 507 S N -2.506 113.196 115.700 0.003 0.000 2.607 507 S HA 0.042 4.534 4.470 0.038 0.000 0.224 507 S C 1.794 176.411 174.600 0.029 0.000 0.969 507 S CA 0.370 58.576 58.200 0.009 0.000 0.927 507 S CB -1.017 62.197 63.200 0.024 0.000 0.772 507 S HN -0.008 nan 8.310 nan 0.000 0.533 508 S N 2.617 118.333 115.700 0.027 0.000 2.365 508 S HA -0.016 4.477 4.470 0.038 0.000 0.225 508 S C 1.626 176.252 174.600 0.044 0.000 1.039 508 S CA 1.488 59.714 58.200 0.043 0.000 1.033 508 S CB -0.599 62.614 63.200 0.021 0.000 0.887 508 S HN 0.558 nan 8.310 nan 0.000 0.447 509 L N 1.534 122.757 121.223 -0.000 0.000 2.450 509 L HA -0.130 4.233 4.340 0.038 0.000 0.224 509 L C 2.628 179.476 176.870 -0.036 0.000 1.149 509 L CA 0.701 55.527 54.840 -0.024 0.000 0.816 509 L CB -0.584 41.435 42.059 -0.067 0.000 0.932 509 L HN 0.438 nan 8.230 nan 0.000 0.449 510 Q N 0.335 120.104 119.800 -0.052 0.000 2.096 510 Q HA -0.257 4.106 4.340 0.038 0.000 0.208 510 Q C 1.615 177.442 176.000 -0.287 0.000 0.993 510 Q CA 2.128 57.820 55.803 -0.184 0.000 0.862 510 Q CB -0.137 28.447 28.738 -0.256 0.000 0.915 510 Q HN 0.553 nan 8.270 nan 0.000 0.416 511 Y N -0.502 119.793 120.300 -0.008 0.000 2.490 511 Y HA 0.122 4.695 4.550 0.038 0.000 0.281 511 Y C 0.023 175.903 175.900 -0.032 0.000 1.174 511 Y CA -0.462 57.631 58.100 -0.012 0.000 1.295 511 Y CB 0.535 38.990 38.460 -0.009 0.000 1.062 511 Y HN 0.139 nan 8.280 nan 0.000 0.522 512 L N 4.255 125.504 121.223 0.043 0.000 2.261 512 L HA 0.435 4.798 4.340 0.038 0.000 0.289 512 L C -2.436 174.384 176.870 -0.083 0.000 1.059 512 L CA -2.453 52.369 54.840 -0.029 0.000 0.816 512 L CB 0.257 42.294 42.059 -0.037 0.000 1.191 512 L HN -0.195 nan 8.230 nan 0.000 0.431 513 P HA 0.122 nan 4.420 nan 0.000 0.274 513 P C -0.980 176.055 177.300 -0.441 0.000 1.237 513 P CA 0.226 63.132 63.100 -0.323 0.000 0.793 513 P CB 0.756 32.169 31.700 -0.478 0.000 0.977 514 Y N -1.513 118.601 120.300 -0.311 0.000 2.580 514 Y HA 0.334 4.907 4.550 0.038 0.000 0.290 514 Y C 0.491 176.623 175.900 0.386 0.000 0.981 514 Y CA -0.667 57.454 58.100 0.036 0.000 1.120 514 Y CB -0.076 38.422 38.460 0.062 0.000 1.415 514 Y HN 0.026 nan 8.280 nan 0.000 0.588 515 R N 2.765 123.021 120.500 -0.407 0.000 2.641 515 R HA 0.129 4.491 4.340 0.038 0.000 0.269 515 R C -0.517 175.830 176.300 0.078 0.000 1.074 515 R CA 0.293 56.208 56.100 -0.308 0.000 1.133 515 R CB 0.017 30.080 30.300 -0.395 0.000 1.029 515 R HN 0.272 nan 8.270 nan 0.000 0.488 516 D N 0.254 120.685 120.400 0.053 0.000 2.689 516 D HA -0.248 4.415 4.640 0.038 0.000 0.237 516 D C -1.066 175.259 176.300 0.042 0.000 1.148 516 D CA 1.320 55.348 54.000 0.046 0.000 0.656 516 D CB -1.043 39.770 40.800 0.023 0.000 1.050 516 D HN 0.447 nan 8.370 nan 0.000 0.426 517 Y N 0.527 120.747 120.300 -0.132 0.000 2.462 517 Y HA 0.398 4.971 4.550 0.038 0.000 0.346 517 Y C -0.170 175.446 175.900 -0.473 0.000 0.976 517 Y CA -1.403 56.464 58.100 -0.387 0.000 1.044 517 Y CB 1.291 39.419 38.460 -0.554 0.000 1.230 517 Y HN -0.208 nan 8.280 nan 0.000 0.455 518 N N 4.391 122.425 118.700 -1.110 0.000 2.555 518 N HA 0.066 4.829 4.740 0.038 0.000 0.244 518 N C -0.183 174.961 175.510 -0.610 0.000 1.114 518 N CA 0.369 53.016 53.050 -0.671 0.000 0.963 518 N CB -0.237 37.951 38.487 -0.498 0.000 1.276 518 N HN 0.716 nan 8.380 nan 0.000 0.510 519 Y N 0.400 120.635 120.300 -0.108 0.000 2.439 519 Y HA -0.168 4.404 4.550 0.038 0.000 0.292 519 Y C 2.463 178.127 175.900 -0.393 0.000 1.130 519 Y CA 0.862 58.907 58.100 -0.092 0.000 1.254 519 Y CB 0.068 38.546 38.460 0.031 0.000 1.000 519 Y HN 0.551 nan 8.280 nan 0.000 0.554 520 S N -0.159 115.335 115.700 -0.343 0.000 2.399 520 S HA -0.178 4.315 4.470 0.038 0.000 0.231 520 S C 1.706 176.200 174.600 -0.177 0.000 1.022 520 S CA 1.198 59.159 58.200 -0.397 0.000 0.983 520 S CB -0.644 62.551 63.200 -0.008 0.000 0.803 520 S HN 0.295 nan 8.310 nan 0.000 0.480 521 L N 1.176 122.310 121.223 -0.148 0.000 2.217 521 L HA 0.155 4.517 4.340 0.038 0.000 0.211 521 L C 2.598 179.437 176.870 -0.051 0.000 1.107 521 L CA 0.731 55.511 54.840 -0.099 0.000 0.783 521 L CB -0.780 41.198 42.059 -0.135 0.000 0.919 521 L HN 0.222 nan 8.230 nan 0.000 0.442 522 V N -1.661 118.240 119.914 -0.022 0.000 2.346 522 V HA -0.106 4.037 4.120 0.038 0.000 0.244 522 V C 1.235 177.354 176.094 0.042 0.000 1.037 522 V CA 0.458 62.795 62.300 0.062 0.000 1.029 522 V CB -0.401 31.542 31.823 0.200 0.000 0.663 522 V HN 0.230 nan 8.190 nan 0.000 0.454 523 M N 0.915 120.518 119.600 0.005 0.000 2.327 523 M HA 0.325 4.828 4.480 0.038 0.000 0.353 523 M C 1.286 177.604 176.300 0.029 0.000 1.539 523 M CA 0.914 56.226 55.300 0.019 0.000 1.039 523 M CB -0.803 31.789 32.600 -0.013 0.000 1.967 523 M HN 0.441 nan 8.290 nan 0.000 0.459 524 G N 2.241 111.066 108.800 0.043 0.000 2.176 524 G HA2 -0.154 3.829 3.960 0.038 0.000 0.253 524 G HA3 -0.154 3.829 3.960 0.038 0.000 0.253 524 G C 0.562 175.475 174.900 0.022 0.000 0.979 524 G CA 0.453 45.575 45.100 0.036 0.000 0.641 524 G HN 1.098 nan 8.290 nan 0.000 0.530 525 A N -2.385 120.448 122.820 0.021 0.000 1.857 525 A HA 0.525 4.867 4.320 0.038 0.000 0.198 525 A C 1.706 179.300 177.584 0.017 0.000 1.775 525 A CA 1.760 53.805 52.037 0.012 0.000 1.281 525 A CB -0.157 18.845 19.000 0.003 0.000 1.355 525 A HN 0.941 nan 8.150 nan 0.000 0.417 526 C N -1.337 117.982 119.300 0.030 0.000 3.545 526 C HA 0.594 5.077 4.460 0.038 0.000 0.368 526 C C 0.482 175.502 174.990 0.050 0.000 1.400 526 C CA -0.185 58.856 59.018 0.038 0.000 1.848 526 C CB -0.595 27.174 27.740 0.047 0.000 2.576 526 C HN 0.679 nan 8.230 nan 0.000 0.683 527 C N 0.945 120.281 119.300 0.060 0.000 3.302 527 C HA 0.590 5.073 4.460 0.038 0.000 0.347 527 C C -1.962 173.066 174.990 0.063 0.000 1.218 527 C CA -0.217 58.839 59.018 0.063 0.000 1.234 527 C CB 1.046 28.839 27.740 0.089 0.000 1.551 527 C HN 0.521 nan 8.230 nan 0.000 0.501 528 E N 1.428 121.657 120.200 0.048 0.000 2.320 528 E HA 0.526 4.899 4.350 0.038 0.000 0.264 528 E C -0.188 176.443 176.600 0.052 0.000 0.923 528 E CA -0.434 55.995 56.400 0.049 0.000 0.796 528 E CB 0.714 30.424 29.700 0.016 0.000 1.262 528 E HN 0.650 nan 8.360 nan 0.000 0.428 529 N N -0.073 118.671 118.700 0.075 0.000 2.714 529 N HA -0.154 4.609 4.740 0.038 0.000 0.252 529 N C -1.271 174.257 175.510 0.030 0.000 1.014 529 N CA 0.279 53.371 53.050 0.071 0.000 0.735 529 N CB -0.890 37.644 38.487 0.078 0.000 0.924 529 N HN 0.251 nan 8.380 nan 0.000 0.540 530 V N 1.595 121.521 119.914 0.019 0.000 2.572 530 V HA 0.069 4.211 4.120 0.038 0.000 0.291 530 V C 1.909 177.966 176.094 -0.063 0.000 1.039 530 V CA 0.524 62.826 62.300 0.004 0.000 1.055 530 V CB 0.792 32.634 31.823 0.032 0.000 0.969 530 V HN 0.397 nan 8.190 nan 0.000 0.482 531 I N 1.169 121.716 120.570 -0.038 0.000 4.154 531 I HA 0.745 4.938 4.170 0.038 0.000 0.334 531 I C 0.754 176.837 176.117 -0.057 0.000 1.371 531 I CA 0.386 61.633 61.300 -0.088 0.000 1.110 531 I CB 0.495 38.448 38.000 -0.079 0.000 1.085 531 I HN 0.743 nan 8.210 nan 0.000 0.398 532 G N 1.541 110.381 108.800 0.067 0.000 2.403 532 G HA2 0.193 4.176 3.960 0.038 0.000 0.223 532 G HA3 0.193 4.176 3.960 0.038 0.000 0.223 532 G C -1.859 173.143 174.900 0.170 0.000 1.287 532 G CA -0.219 44.979 45.100 0.164 0.000 0.982 532 G HN 0.398 nan 8.290 nan 0.000 0.471 533 Y N -2.348 117.961 120.300 0.014 0.000 2.588 533 Y HA 0.868 5.440 4.550 0.038 0.000 0.343 533 Y C -0.545 175.317 175.900 -0.064 0.000 1.065 533 Y CA -1.859 56.165 58.100 -0.126 0.000 1.038 533 Y CB 1.968 40.166 38.460 -0.436 0.000 1.297 533 Y HN 0.759 nan 8.280 nan 0.000 0.467 534 M N 3.970 123.650 119.600 0.133 0.000 2.066 534 M HA 0.611 5.113 4.480 0.038 0.000 0.340 534 M C -3.037 173.347 176.300 0.140 0.000 1.053 534 M CA -2.793 52.559 55.300 0.087 0.000 0.983 534 M CB 0.906 33.536 32.600 0.050 0.000 1.520 534 M HN 0.491 nan 8.290 nan 0.000 0.428 535 P HA 0.349 nan 4.420 nan 0.000 0.282 535 P C -1.223 176.124 177.300 0.079 0.000 1.262 535 P CA -0.242 62.940 63.100 0.137 0.000 0.773 535 P CB 0.402 32.194 31.700 0.152 0.000 0.879 536 I N 5.227 125.833 120.570 0.061 0.000 2.362 536 I HA 0.287 4.480 4.170 0.038 0.000 0.289 536 I C -2.126 174.014 176.117 0.039 0.000 0.994 536 I CA -3.152 58.175 61.300 0.045 0.000 1.158 536 I CB 0.904 38.927 38.000 0.039 0.000 1.315 536 I HN 0.152 nan 8.210 nan 0.000 0.451 537 P HA 0.080 nan 4.420 nan 0.000 0.264 537 P C -0.534 176.781 177.300 0.025 0.000 1.183 537 P CA 0.039 63.158 63.100 0.031 0.000 0.763 537 P CB 0.571 32.288 31.700 0.028 0.000 0.807 538 V N 3.520 123.447 119.914 0.023 0.000 2.384 538 V HA 0.663 4.806 4.120 0.038 0.000 0.287 538 V C 0.775 176.878 176.094 0.015 0.000 1.020 538 V CA -0.237 62.074 62.300 0.018 0.000 0.850 538 V CB 1.506 33.339 31.823 0.018 0.000 0.987 538 V HN 0.763 nan 8.190 nan 0.000 0.436 539 G N 2.493 111.300 108.800 0.011 0.000 2.597 539 G HA2 0.696 4.679 3.960 0.038 0.000 0.317 539 G HA3 0.696 4.679 3.960 0.038 0.000 0.317 539 G C -1.419 173.486 174.900 0.008 0.000 1.230 539 G CA -0.732 44.372 45.100 0.007 0.000 0.996 539 G HN 0.669 nan 8.290 nan 0.000 0.490 540 V N -0.488 119.430 119.914 0.007 0.000 2.709 540 V HA 0.822 4.964 4.120 0.038 0.000 0.308 540 V C -0.450 175.650 176.094 0.010 0.000 1.062 540 V CA -0.408 61.900 62.300 0.013 0.000 0.901 540 V CB 1.512 33.345 31.823 0.017 0.000 1.003 540 V HN 1.385 nan 8.190 nan 0.000 0.425 541 A N 4.347 127.176 122.820 0.016 0.000 2.355 541 A HA 1.062 5.405 4.320 0.038 0.000 0.317 541 A C 0.125 177.728 177.584 0.031 0.000 1.094 541 A CA 0.152 52.198 52.037 0.015 0.000 0.764 541 A CB 1.517 20.523 19.000 0.009 0.000 1.230 541 A HN 2.324 nan 8.150 nan 0.000 0.448 542 G N 1.296 110.113 108.800 0.029 0.000 2.369 542 G HA2 0.418 4.401 3.960 0.038 0.000 0.293 542 G HA3 0.418 4.401 3.960 0.038 0.000 0.293 542 G C -3.385 171.530 174.900 0.026 0.000 1.301 542 G CA -0.339 44.785 45.100 0.040 0.000 0.913 542 G HN 0.759 nan 8.290 nan 0.000 0.540 543 P HA 0.418 nan 4.420 nan 0.000 0.271 543 P C -0.666 176.665 177.300 0.052 0.000 1.216 543 P CA -0.201 62.919 63.100 0.034 0.000 0.776 543 P CB 1.594 33.297 31.700 0.006 0.000 0.881 544 L N 4.951 126.233 121.223 0.097 0.000 2.262 544 L HA 0.287 4.650 4.340 0.038 0.000 0.288 544 L C -0.649 176.300 176.870 0.133 0.000 1.035 544 L CA -0.536 54.377 54.840 0.122 0.000 0.820 544 L CB -0.083 42.079 42.059 0.172 0.000 1.204 544 L HN 0.348 nan 8.230 nan 0.000 0.424 545 C N 6.335 125.681 119.300 0.076 0.000 2.289 545 C HA 0.559 5.042 4.460 0.038 0.000 0.340 545 C C -0.010 175.031 174.990 0.084 0.000 1.152 545 C CA -0.649 58.397 59.018 0.048 0.000 1.650 545 C CB -0.986 26.767 27.740 0.020 0.000 2.203 545 C HN 0.706 nan 8.230 nan 0.000 0.511 546 L N 4.204 125.507 121.223 0.132 0.000 2.409 546 L HA 0.472 4.835 4.340 0.038 0.000 0.272 546 L C -0.178 176.787 176.870 0.159 0.000 0.980 546 L CA 0.505 55.448 54.840 0.172 0.000 0.826 546 L CB 1.025 43.255 42.059 0.285 0.000 1.268 546 L HN 0.681 nan 8.230 nan 0.000 0.407 547 D N 4.153 124.615 120.400 0.104 0.000 2.701 547 D HA -0.246 4.417 4.640 0.038 0.000 0.235 547 D C 0.190 176.519 176.300 0.048 0.000 1.155 547 D CA 1.306 55.355 54.000 0.081 0.000 0.649 547 D CB -0.475 40.388 40.800 0.105 0.000 1.050 547 D HN 0.970 nan 8.370 nan 0.000 0.425 548 E N -2.451 117.763 120.200 0.023 0.000 3.286 548 E HA -0.270 4.103 4.350 0.038 0.000 0.292 548 E C 0.104 176.670 176.600 -0.055 0.000 0.928 548 E CA 1.161 57.556 56.400 -0.009 0.000 0.982 548 E CB -0.734 28.965 29.700 -0.002 0.000 1.500 548 E HN 0.508 nan 8.360 nan 0.000 0.441 549 K N 0.186 120.529 120.400 -0.094 0.000 2.350 549 K HA 0.532 4.874 4.320 0.038 0.000 0.241 549 K C -0.524 175.859 176.600 -0.362 0.000 0.994 549 K CA -0.673 55.447 56.287 -0.278 0.000 0.839 549 K CB 1.753 34.005 32.500 -0.413 0.000 1.244 549 K HN -0.034 nan 8.250 nan 0.000 0.443 550 E N 1.287 121.187 120.200 -0.500 0.000 2.210 550 E HA 0.359 4.732 4.350 0.038 0.000 0.266 550 E C -1.321 174.971 176.600 -0.513 0.000 0.883 550 E CA -0.547 55.646 56.400 -0.345 0.000 0.761 550 E CB 1.374 30.974 29.700 -0.166 0.000 1.156 550 E HN 0.253 nan 8.360 nan 0.000 0.412 551 F N 1.229 121.180 119.950 0.002 0.000 2.532 551 F HA 0.293 4.843 4.527 0.038 0.000 0.321 551 F C 0.316 176.117 175.800 0.001 0.000 1.089 551 F CA -1.012 56.989 58.000 0.002 0.000 0.926 551 F CB 1.737 40.739 39.000 0.003 0.000 1.168 551 F HN 0.110 nan 8.300 nan 0.000 0.459 552 Q N 2.904 122.820 119.800 0.194 0.000 2.394 552 Q HA 0.354 4.716 4.340 0.038 0.000 0.259 552 Q C -0.898 175.166 176.000 0.106 0.000 1.021 552 Q CA -0.511 55.356 55.803 0.108 0.000 0.805 552 Q CB 2.027 30.803 28.738 0.064 0.000 1.226 552 Q HN 0.395 nan 8.270 nan 0.000 0.476 553 V N 5.793 125.757 119.914 0.083 0.000 2.408 553 V HA 0.253 4.396 4.120 0.038 0.000 0.267 553 V C -1.905 174.207 176.094 0.030 0.000 1.047 553 V CA -1.464 60.865 62.300 0.049 0.000 0.937 553 V CB 0.905 32.746 31.823 0.030 0.000 0.999 553 V HN 0.516 nan 8.190 nan 0.000 0.472 554 P HA 0.411 nan 4.420 nan 0.000 0.286 554 P C -0.997 176.313 177.300 0.017 0.000 1.269 554 P CA -0.391 62.721 63.100 0.020 0.000 0.787 554 P CB 1.054 32.766 31.700 0.019 0.000 0.920 555 M N 2.433 122.041 119.600 0.014 0.000 2.165 555 M HA 0.497 5.000 4.480 0.038 0.000 0.283 555 M C -0.478 175.831 176.300 0.015 0.000 0.978 555 M CA -0.701 54.606 55.300 0.012 0.000 0.948 555 M CB 2.633 35.234 32.600 0.001 0.000 1.599 555 M HN 0.268 nan 8.290 nan 0.000 0.450 556 A N 2.520 125.353 122.820 0.021 0.000 2.252 556 A HA 0.818 5.160 4.320 0.038 0.000 0.309 556 A C -0.203 177.394 177.584 0.022 0.000 1.285 556 A CA -0.301 51.750 52.037 0.024 0.000 0.900 556 A CB 0.805 19.823 19.000 0.030 0.000 1.157 556 A HN 0.785 nan 8.150 nan 0.000 0.536 557 T N 0.019 114.585 114.554 0.021 0.000 2.749 557 T HA 0.525 4.898 4.350 0.038 0.000 0.310 557 T C 0.363 175.078 174.700 0.025 0.000 1.496 557 T CA 0.394 62.507 62.100 0.021 0.000 1.006 557 T CB 1.233 70.110 68.868 0.016 0.000 1.457 557 T HN 1.094 nan 8.240 nan 0.000 0.497 558 T N -0.990 113.581 114.554 0.028 0.000 3.145 558 T HA 0.383 4.755 4.350 0.038 0.000 0.281 558 T C 0.199 174.923 174.700 0.040 0.000 1.003 558 T CA -0.264 61.855 62.100 0.031 0.000 0.901 558 T CB -0.029 68.856 68.868 0.028 0.000 1.112 558 T HN 0.566 nan 8.240 nan 0.000 0.535 559 E N 1.631 121.858 120.200 0.046 0.000 2.046 559 E HA 0.511 4.884 4.350 0.038 0.000 0.279 559 E C 0.627 177.264 176.600 0.061 0.000 0.989 559 E CA -0.733 55.710 56.400 0.072 0.000 0.798 559 E CB 0.271 30.025 29.700 0.091 0.000 1.086 559 E HN 0.492 nan 8.360 nan 0.000 0.399 560 G N 2.462 111.299 108.800 0.062 0.000 2.484 560 G HA2 0.081 4.064 3.960 0.038 0.000 0.235 560 G HA3 0.081 4.064 3.960 0.038 0.000 0.235 560 G C 0.534 175.393 174.900 -0.069 0.000 1.282 560 G CA 0.055 45.168 45.100 0.022 0.000 0.857 560 G HN 0.933 nan 8.290 nan 0.000 0.571 561 C N 0.499 119.713 119.300 -0.144 0.000 5.916 561 C HA -0.201 4.282 4.460 0.038 0.000 0.291 561 C C 2.361 177.282 174.990 -0.115 0.000 2.102 561 C CA 0.655 59.522 59.018 -0.251 0.000 1.867 561 C CB -1.856 25.588 27.740 -0.494 0.000 2.920 561 C HN 0.843 nan 8.230 nan 0.000 0.448 562 L N 1.776 122.985 121.223 -0.024 0.000 1.989 562 L HA -0.064 4.298 4.340 0.038 0.000 0.211 562 L C 2.271 179.137 176.870 -0.006 0.000 1.071 562 L CA 2.812 57.671 54.840 0.032 0.000 0.749 562 L CB -0.682 41.403 42.059 0.043 0.000 0.890 562 L HN 0.368 nan 8.230 nan 0.000 0.431 563 V N 0.082 119.977 119.914 -0.031 0.000 2.427 563 V HA -0.254 3.889 4.120 0.038 0.000 0.248 563 V C 2.791 178.853 176.094 -0.053 0.000 1.051 563 V CA 1.512 63.791 62.300 -0.034 0.000 1.048 563 V CB -1.439 30.366 31.823 -0.030 0.000 0.666 563 V HN 0.617 nan 8.190 nan 0.000 0.456 564 A N -0.508 122.248 122.820 -0.107 0.000 1.877 564 A HA -0.246 4.096 4.320 0.038 0.000 0.216 564 A C 2.576 180.111 177.584 -0.082 0.000 1.186 564 A CA 2.325 54.279 52.037 -0.139 0.000 0.620 564 A CB -0.865 17.952 19.000 -0.305 0.000 0.822 564 A HN 0.477 nan 8.150 nan 0.000 0.443 565 S N -1.077 114.587 115.700 -0.060 0.000 2.368 565 S HA -0.139 4.353 4.470 0.038 0.000 0.225 565 S C 2.060 176.676 174.600 0.027 0.000 1.030 565 S CA 2.197 60.397 58.200 -0.000 0.000 0.999 565 S CB -0.608 62.618 63.200 0.045 0.000 0.844 565 S HN 0.622 nan 8.310 nan 0.000 0.459 566 T N 1.825 116.394 114.554 0.026 0.000 2.746 566 T HA -0.061 4.312 4.350 0.038 0.000 0.267 566 T C 1.759 176.466 174.700 0.012 0.000 1.039 566 T CA 1.513 63.625 62.100 0.021 0.000 1.142 566 T CB -0.658 68.210 68.868 0.000 0.000 0.866 566 T HN 0.491 nan 8.240 nan 0.000 0.444 567 N N 1.032 119.732 118.700 -0.000 0.000 2.120 567 N HA -0.080 4.683 4.740 0.038 0.000 0.188 567 N C 1.908 177.421 175.510 0.004 0.000 1.024 567 N CA 1.119 54.169 53.050 0.000 0.000 0.852 567 N CB -0.166 38.314 38.487 -0.012 0.000 1.003 567 N HN 0.313 nan 8.380 nan 0.000 0.424 568 R N -0.557 119.944 120.500 0.002 0.000 2.081 568 R HA -0.047 4.315 4.340 0.038 0.000 0.235 568 R C 2.092 178.402 176.300 0.016 0.000 1.131 568 R CA 1.633 57.738 56.100 0.008 0.000 0.960 568 R CB -0.683 29.622 30.300 0.009 0.000 0.856 568 R HN 0.314 nan 8.270 nan 0.000 0.436 569 G N -0.038 108.775 108.800 0.022 0.000 2.408 569 G HA2 -0.255 3.728 3.960 0.038 0.000 0.217 569 G HA3 -0.255 3.728 3.960 0.038 0.000 0.217 569 G C 1.504 176.416 174.900 0.020 0.000 1.150 569 G CA 0.872 45.986 45.100 0.024 0.000 0.776 569 G HN 0.427 nan 8.290 nan 0.000 0.542 570 C N -0.087 119.225 119.300 0.021 0.000 2.429 570 C HA 0.052 4.535 4.460 0.038 0.000 0.277 570 C C 2.847 177.850 174.990 0.021 0.000 1.262 570 C CA 0.949 59.982 59.018 0.025 0.000 1.733 570 C CB -0.627 27.131 27.740 0.029 0.000 2.010 570 C HN 0.504 nan 8.230 nan 0.000 0.483 571 R N 1.849 122.359 120.500 0.017 0.000 2.073 571 R HA -0.052 4.310 4.340 0.038 0.000 0.234 571 R C 2.133 178.442 176.300 0.015 0.000 1.134 571 R CA 2.181 58.290 56.100 0.015 0.000 0.952 571 R CB -0.839 29.469 30.300 0.012 0.000 0.850 571 R HN 0.427 nan 8.270 nan 0.000 0.433 572 A N 0.455 123.285 122.820 0.015 0.000 1.877 572 A HA -0.110 4.232 4.320 0.038 0.000 0.216 572 A C 2.344 179.936 177.584 0.014 0.000 1.186 572 A CA 1.736 53.782 52.037 0.015 0.000 0.620 572 A CB -0.661 18.347 19.000 0.014 0.000 0.822 572 A HN 0.378 nan 8.150 nan 0.000 0.443 573 I N -0.270 120.309 120.570 0.014 0.000 2.208 573 I HA -0.235 3.958 4.170 0.038 0.000 0.245 573 I C 2.693 178.820 176.117 0.018 0.000 1.097 573 I CA 1.228 62.536 61.300 0.014 0.000 1.363 573 I CB -0.576 37.434 38.000 0.017 0.000 1.051 573 I HN 0.409 nan 8.210 nan 0.000 0.413 574 G N 0.777 109.588 108.800 0.018 0.000 2.418 574 G HA2 -0.183 3.800 3.960 0.038 0.000 0.217 574 G HA3 -0.183 3.800 3.960 0.038 0.000 0.217 574 G C 1.667 176.575 174.900 0.013 0.000 1.158 574 G CA 0.439 45.549 45.100 0.016 0.000 0.771 574 G HN 0.294 nan 8.290 nan 0.000 0.545 575 L N 0.762 121.993 121.223 0.013 0.000 2.376 575 L HA 0.093 4.455 4.340 0.038 0.000 0.219 575 L C 2.727 179.606 176.870 0.015 0.000 1.133 575 L CA 0.574 55.422 54.840 0.013 0.000 0.816 575 L CB -0.130 41.937 42.059 0.013 0.000 0.933 575 L HN 0.324 nan 8.230 nan 0.000 0.449 576 G N -1.262 107.548 108.800 0.017 0.000 3.088 576 G HA2 0.277 4.260 3.960 0.038 0.000 0.212 576 G HA3 0.277 4.260 3.960 0.038 0.000 0.212 576 G C 1.205 176.118 174.900 0.023 0.000 1.173 576 G CA 0.457 45.569 45.100 0.020 0.000 0.779 576 G HN 0.459 nan 8.290 nan 0.000 0.540 577 G N -1.518 107.294 108.800 0.019 0.000 2.157 577 G HA2 0.312 4.295 3.960 0.038 0.000 0.239 577 G HA3 0.312 4.295 3.960 0.038 0.000 0.239 577 G C 0.858 175.771 174.900 0.022 0.000 0.982 577 G CA 0.460 45.572 45.100 0.019 0.000 0.650 577 G HN 2.109 nan 8.290 nan 0.000 0.527 578 G N -1.391 107.422 108.800 0.023 0.000 2.707 578 G HA2 0.502 4.485 3.960 0.038 0.000 0.686 578 G HA3 0.502 4.485 3.960 0.038 0.000 0.686 578 G C 0.025 174.944 174.900 0.031 0.000 1.315 578 G CA 0.758 45.875 45.100 0.028 0.000 0.832 578 G HN 2.231 nan 8.290 nan 0.000 0.573 579 A N -0.051 122.792 122.820 0.038 0.000 2.311 579 A HA 0.965 5.308 4.320 0.038 0.000 0.334 579 A C 0.355 177.967 177.584 0.047 0.000 1.139 579 A CA 0.412 52.470 52.037 0.035 0.000 0.830 579 A CB 1.720 20.738 19.000 0.030 0.000 1.234 579 A HN 1.877 nan 8.150 nan 0.000 0.483 580 S N 0.108 115.834 115.700 0.043 0.000 2.526 580 S HA 0.769 5.262 4.470 0.038 0.000 0.293 580 S C -0.303 174.322 174.600 0.042 0.000 1.092 580 S CA -0.314 57.915 58.200 0.049 0.000 0.980 580 S CB 1.578 64.809 63.200 0.052 0.000 1.048 580 S HN 1.351 nan 8.310 nan 0.000 0.483 581 S N 2.639 118.365 115.700 0.042 0.000 2.595 581 S HA 0.836 5.329 4.470 0.038 0.000 0.281 581 S C -1.478 173.140 174.600 0.029 0.000 1.117 581 S CA -1.073 57.146 58.200 0.031 0.000 0.873 581 S CB 1.587 64.802 63.200 0.025 0.000 1.108 581 S HN 0.515 nan 8.310 nan 0.000 0.477 582 R N 0.727 121.239 120.500 0.021 0.000 2.651 582 R HA 0.521 4.883 4.340 0.038 0.000 0.278 582 R C -1.621 174.684 176.300 0.009 0.000 1.010 582 R CA -0.694 55.416 56.100 0.016 0.000 0.896 582 R CB 1.860 32.169 30.300 0.015 0.000 1.211 582 R HN 0.618 nan 8.270 nan 0.000 0.456 583 V N 4.833 124.752 119.914 0.008 0.000 2.406 583 V HA 0.207 4.350 4.120 0.038 0.000 0.272 583 V C 1.500 177.593 176.094 -0.000 0.000 1.043 583 V CA -0.085 62.217 62.300 0.004 0.000 0.915 583 V CB 1.167 32.994 31.823 0.007 0.000 0.988 583 V HN 0.617 nan 8.190 nan 0.000 0.466 584 L N 3.995 125.214 121.223 -0.008 0.000 2.354 584 L HA 0.555 4.917 4.340 0.038 0.000 0.212 584 L C 0.862 177.722 176.870 -0.017 0.000 1.091 584 L CA 0.756 55.587 54.840 -0.016 0.000 0.828 584 L CB -0.022 42.019 42.059 -0.030 0.000 0.973 584 L HN 0.733 nan 8.230 nan 0.000 0.461 585 A N -0.674 122.139 122.820 -0.012 0.000 2.601 585 A HA 0.604 4.947 4.320 0.038 0.000 0.291 585 A C -1.928 175.658 177.584 0.004 0.000 1.075 585 A CA -0.374 51.658 52.037 -0.008 0.000 0.671 585 A CB 1.722 20.711 19.000 -0.019 0.000 1.277 585 A HN -0.034 nan 8.150 nan 0.000 0.417 586 D N -0.417 119.990 120.400 0.012 0.000 2.365 586 D HA 0.525 5.188 4.640 0.038 0.000 0.235 586 D C -0.578 175.743 176.300 0.034 0.000 1.368 586 D CA 0.864 54.878 54.000 0.023 0.000 1.001 586 D CB 1.204 42.019 40.800 0.026 0.000 1.364 586 D HN 1.354 nan 8.370 nan 0.000 0.577 587 G N 2.489 111.313 108.800 0.040 0.000 2.334 587 G HA2 0.411 4.393 3.960 0.038 0.000 0.290 587 G HA3 0.411 4.393 3.960 0.038 0.000 0.290 587 G C -0.766 174.173 174.900 0.065 0.000 1.310 587 G CA -0.857 44.276 45.100 0.054 0.000 1.308 587 G HN 0.343 nan 8.290 nan 0.000 0.612 588 M N 2.539 122.189 119.600 0.084 0.000 2.240 588 M HA 0.721 5.223 4.480 0.038 0.000 0.333 588 M C 0.701 177.074 176.300 0.120 0.000 1.110 588 M CA -0.121 55.235 55.300 0.093 0.000 1.173 588 M CB 0.932 33.588 32.600 0.094 0.000 1.458 588 M HN 0.734 nan 8.290 nan 0.000 0.458 589 T N 1.557 116.183 114.554 0.119 0.000 2.901 589 T HA 0.879 5.252 4.350 0.038 0.000 0.293 589 T C -1.057 173.743 174.700 0.166 0.000 1.084 589 T CA -1.024 61.167 62.100 0.152 0.000 1.008 589 T CB 1.657 70.591 68.868 0.110 0.000 1.170 589 T HN 0.794 nan 8.240 nan 0.000 0.509 590 R N -0.145 120.492 120.500 0.229 0.000 2.548 590 R HA 0.674 5.037 4.340 0.038 0.000 0.280 590 R C -0.583 175.903 176.300 0.310 0.000 1.061 590 R CA -0.466 55.759 56.100 0.208 0.000 0.915 590 R CB 1.690 32.075 30.300 0.142 0.000 1.210 590 R HN 1.156 nan 8.270 nan 0.000 0.442 591 G N 5.292 114.259 108.800 0.278 0.000 4.106 591 G HA2 0.357 4.339 3.960 0.038 0.000 0.344 591 G HA3 0.357 4.339 3.960 0.038 0.000 0.344 591 G C -2.531 172.575 174.900 0.343 0.000 1.477 591 G CA -1.221 44.112 45.100 0.387 0.000 1.068 591 G HN 0.459 nan 8.290 nan 0.000 0.488 592 P HA 0.224 nan 4.420 nan 0.000 0.272 592 P C -0.241 177.111 177.300 0.087 0.000 1.240 592 P CA -0.257 62.944 63.100 0.167 0.000 0.791 592 P CB 2.317 34.103 31.700 0.143 0.000 0.978 593 V N 2.638 122.524 119.914 -0.047 0.000 2.495 593 V HA 0.531 4.674 4.120 0.038 0.000 0.298 593 V C -0.289 175.670 176.094 -0.226 0.000 1.031 593 V CA -0.700 61.400 62.300 -0.333 0.000 0.871 593 V CB 1.552 33.096 31.823 -0.464 0.000 0.988 593 V HN 0.477 nan 8.190 nan 0.000 0.432 594 V N 4.556 124.313 119.914 -0.262 0.000 3.126 594 V HA 0.859 5.002 4.120 0.038 0.000 0.314 594 V C -0.856 175.129 176.094 -0.181 0.000 1.138 594 V CA -1.146 61.063 62.300 -0.153 0.000 1.034 594 V CB 2.262 34.038 31.823 -0.078 0.000 1.075 594 V HN 1.028 nan 8.190 nan 0.000 0.442 595 R N 1.728 122.162 120.500 -0.111 0.000 2.698 595 R HA 0.859 5.221 4.340 0.038 0.000 0.275 595 R C -1.687 174.580 176.300 -0.055 0.000 1.001 595 R CA -0.703 55.341 56.100 -0.094 0.000 0.896 595 R CB 1.866 32.121 30.300 -0.075 0.000 1.218 595 R HN 0.649 nan 8.270 nan 0.000 0.462 596 L N 1.831 123.020 121.223 -0.055 0.000 2.304 596 L HA 0.528 4.891 4.340 0.038 0.000 0.268 596 L C -1.699 175.160 176.870 -0.018 0.000 1.010 596 L CA -2.254 52.566 54.840 -0.033 0.000 0.813 596 L CB 1.948 43.971 42.059 -0.061 0.000 1.315 596 L HN 0.438 nan 8.230 nan 0.000 0.445 597 P HA -0.081 nan 4.420 nan 0.000 0.216 597 P C -0.343 176.956 177.300 -0.002 0.000 1.150 597 P CA 1.321 64.422 63.100 0.002 0.000 0.837 597 P CB 0.264 31.971 31.700 0.011 0.000 0.786 598 R N -2.896 117.601 120.500 -0.004 0.000 2.836 598 R HA 0.551 4.913 4.340 0.038 0.000 0.269 598 R C 0.818 177.111 176.300 -0.012 0.000 1.010 598 R CA -0.506 55.591 56.100 -0.004 0.000 0.930 598 R CB 0.517 30.819 30.300 0.003 0.000 1.218 598 R HN -0.165 nan 8.270 nan 0.000 0.473 599 A N 0.254 123.070 122.820 -0.007 0.000 1.969 599 A HA -0.105 4.238 4.320 0.038 0.000 0.218 599 A C 1.780 179.359 177.584 -0.009 0.000 1.169 599 A CA 1.447 53.478 52.037 -0.009 0.000 0.635 599 A CB -0.601 18.399 19.000 -0.001 0.000 0.810 599 A HN 0.707 nan 8.150 nan 0.000 0.445 600 C N -0.170 119.130 119.300 -0.001 0.000 2.435 600 C HA -0.065 4.418 4.460 0.038 0.000 0.279 600 C C 2.208 177.198 174.990 0.001 0.000 1.321 600 C CA 0.902 59.923 59.018 0.006 0.000 1.752 600 C CB -1.010 26.738 27.740 0.014 0.000 1.959 600 C HN 0.592 nan 8.230 nan 0.000 0.500 601 D N 1.164 121.560 120.400 -0.008 0.000 2.103 601 D HA -0.081 4.582 4.640 0.038 0.000 0.199 601 D C 2.335 178.582 176.300 -0.088 0.000 0.978 601 D CA 1.857 55.843 54.000 -0.022 0.000 0.829 601 D CB -0.635 40.158 40.800 -0.012 0.000 0.981 601 D HN 0.599 nan 8.370 nan 0.000 0.464 602 S N 1.145 116.795 115.700 -0.084 0.000 2.382 602 S HA -0.083 4.410 4.470 0.038 0.000 0.228 602 S C 2.207 176.750 174.600 -0.094 0.000 1.027 602 S CA 1.182 59.313 58.200 -0.116 0.000 0.991 602 S CB -0.360 62.790 63.200 -0.085 0.000 0.823 602 S HN 0.235 nan 8.310 nan 0.000 0.469 603 A N 1.822 124.614 122.820 -0.047 0.000 1.933 603 A HA -0.118 4.225 4.320 0.038 0.000 0.218 603 A C 2.200 179.777 177.584 -0.011 0.000 1.175 603 A CA 1.627 53.654 52.037 -0.018 0.000 0.628 603 A CB -0.837 18.165 19.000 0.002 0.000 0.814 603 A HN 0.725 nan 8.150 nan 0.000 0.444 604 E N -0.167 120.020 120.200 -0.021 0.000 2.072 604 E HA -0.129 4.244 4.350 0.038 0.000 0.191 604 E C 1.823 178.404 176.600 -0.032 0.000 0.985 604 E CA 1.448 57.862 56.400 0.023 0.000 0.801 604 E CB -0.116 29.624 29.700 0.066 0.000 0.750 604 E HN 0.328 nan 8.360 nan 0.000 0.452 605 V N 1.617 121.358 119.914 -0.288 0.000 2.358 605 V HA -0.247 3.896 4.120 0.038 0.000 0.246 605 V C 2.538 178.583 176.094 -0.082 0.000 1.047 605 V CA 2.102 64.105 62.300 -0.495 0.000 1.035 605 V CB -0.587 30.799 31.823 -0.728 0.000 0.658 605 V HN 0.286 nan 8.190 nan 0.000 0.452 606 K N 0.489 120.861 120.400 -0.047 0.000 2.063 606 K HA -0.198 4.145 4.320 0.038 0.000 0.208 606 K C 2.187 178.833 176.600 0.078 0.000 1.048 606 K CA 1.678 57.980 56.287 0.025 0.000 0.928 606 K CB -0.328 32.180 32.500 0.014 0.000 0.713 606 K HN 0.420 nan 8.250 nan 0.000 0.442 607 A N 0.410 123.283 122.820 0.087 0.000 1.933 607 A HA -0.189 4.154 4.320 0.038 0.000 0.218 607 A C 1.916 179.595 177.584 0.158 0.000 1.175 607 A CA 1.369 53.466 52.037 0.101 0.000 0.628 607 A CB -1.027 18.032 19.000 0.099 0.000 0.814 607 A HN 0.717 nan 8.150 nan 0.000 0.444 608 W N 0.585 121.904 121.300 0.031 0.000 2.355 608 W HA -0.150 4.521 4.660 0.019 0.000 0.309 608 W C 1.697 178.239 176.519 0.039 0.000 1.206 608 W CA 1.907 59.298 57.345 0.075 0.000 1.284 608 W CB -0.237 29.343 29.460 0.200 0.000 1.145 608 W HN 0.248 nan 8.180 nan 0.000 0.502 609 L N 0.348 121.795 121.223 0.373 0.000 2.265 609 L HA -0.160 4.203 4.340 0.038 0.000 0.215 609 L C 1.791 178.689 176.870 0.047 0.000 1.117 609 L CA 1.311 56.278 54.840 0.211 0.000 0.782 609 L CB -0.633 41.545 42.059 0.198 0.000 0.914 609 L HN 0.036 nan 8.230 nan 0.000 0.441 610 E N -0.661 119.551 120.200 0.020 0.000 2.489 610 E HA -0.008 4.365 4.350 0.038 0.000 0.193 610 E C 0.623 177.176 176.600 -0.078 0.000 1.057 610 E CA 0.070 56.451 56.400 -0.031 0.000 0.866 610 E CB 0.216 29.908 29.700 -0.013 0.000 0.916 610 E HN 0.438 nan 8.360 nan 0.000 0.500 611 T N -1.639 112.838 114.554 -0.129 0.000 2.909 611 T HA 0.132 4.505 4.350 0.038 0.000 0.286 611 T C 1.432 176.038 174.700 -0.157 0.000 1.002 611 T CA -0.333 61.671 62.100 -0.159 0.000 1.074 611 T CB 1.812 70.542 68.868 -0.231 0.000 0.984 611 T HN -0.022 nan 8.240 nan 0.000 0.495 612 S N 1.505 117.137 115.700 -0.114 0.000 2.399 612 S HA -0.170 4.323 4.470 0.038 0.000 0.231 612 S C 1.445 176.007 174.600 -0.064 0.000 1.022 612 S CA 1.006 59.170 58.200 -0.059 0.000 0.983 612 S CB -0.618 62.551 63.200 -0.052 0.000 0.803 612 S HN 0.831 nan 8.310 nan 0.000 0.480 613 E N 2.000 122.104 120.200 -0.159 0.000 2.072 613 E HA 0.132 4.505 4.350 0.038 0.000 0.190 613 E C 2.346 178.713 176.600 -0.387 0.000 0.982 613 E CA 0.972 57.251 56.400 -0.202 0.000 0.803 613 E CB -1.108 28.480 29.700 -0.187 0.000 0.755 613 E HN 0.594 nan 8.360 nan 0.000 0.453 614 G N 0.598 108.976 108.800 -0.704 0.000 2.421 614 G HA2 -0.299 3.684 3.960 0.038 0.000 0.216 614 G HA3 -0.299 3.684 3.960 0.038 0.000 0.216 614 G C 1.452 176.021 174.900 -0.553 0.000 1.171 614 G CA 0.703 45.013 45.100 -1.316 0.000 0.775 614 G HN 0.283 nan 8.290 nan 0.000 0.543 615 F N 2.516 122.243 119.950 -0.373 0.000 2.161 615 F HA 0.036 4.583 4.527 0.035 0.000 0.300 615 F C 2.736 178.467 175.800 -0.115 0.000 1.089 615 F CA 1.289 59.178 58.000 -0.185 0.000 1.282 615 F CB -0.219 38.688 39.000 -0.154 0.000 1.010 615 F HN 0.230 nan 8.300 nan 0.000 0.485 616 A N 0.262 123.004 122.820 -0.130 0.000 1.902 616 A HA -0.151 4.192 4.320 0.038 0.000 0.217 616 A C 2.337 179.830 177.584 -0.152 0.000 1.181 616 A CA 2.417 54.368 52.037 -0.144 0.000 0.623 616 A CB -1.646 17.336 19.000 -0.031 0.000 0.818 616 A HN 0.491 nan 8.150 nan 0.000 0.443 617 V N -2.077 117.769 119.914 -0.113 0.000 2.427 617 V HA -0.159 3.984 4.120 0.038 0.000 0.248 617 V C 2.130 178.245 176.094 0.035 0.000 1.051 617 V CA 1.615 63.918 62.300 0.006 0.000 1.048 617 V CB -0.879 30.995 31.823 0.084 0.000 0.666 617 V HN 0.374 nan 8.190 nan 0.000 0.456 618 I N 0.918 121.479 120.570 -0.014 0.000 2.252 618 I HA -0.167 4.025 4.170 0.038 0.000 0.245 618 I C 2.606 178.718 176.117 -0.008 0.000 1.102 618 I CA 2.230 63.569 61.300 0.065 0.000 1.385 618 I CB -1.216 36.824 38.000 0.066 0.000 1.064 618 I HN 0.482 nan 8.210 nan 0.000 0.414 619 K N 1.018 121.240 120.400 -0.298 0.000 2.057 619 K HA -0.222 4.120 4.320 0.038 0.000 0.207 619 K C 2.073 178.658 176.600 -0.024 0.000 1.049 619 K CA 1.524 57.641 56.287 -0.283 0.000 0.931 619 K CB -0.026 32.112 32.500 -0.603 0.000 0.714 619 K HN 0.230 nan 8.250 nan 0.000 0.440 620 E N -0.229 119.957 120.200 -0.024 0.000 2.051 620 E HA -0.203 4.169 4.350 0.038 0.000 0.192 620 E C 1.799 178.448 176.600 0.082 0.000 0.991 620 E CA 1.192 57.613 56.400 0.034 0.000 0.799 620 E CB -0.117 29.602 29.700 0.033 0.000 0.748 620 E HN 0.462 nan 8.360 nan 0.000 0.449 621 A N 0.333 123.220 122.820 0.111 0.000 1.898 621 A HA -0.172 4.171 4.320 0.038 0.000 0.216 621 A C 1.989 179.655 177.584 0.137 0.000 1.181 621 A CA 1.163 53.275 52.037 0.124 0.000 0.620 621 A CB -0.828 18.264 19.000 0.153 0.000 0.819 621 A HN 0.455 nan 8.150 nan 0.000 0.442 622 F N 1.151 121.121 119.950 0.034 0.000 2.051 622 F HA -0.207 4.343 4.527 0.038 0.000 0.296 622 F C 1.750 177.561 175.800 0.019 0.000 1.122 622 F CA 2.218 60.236 58.000 0.030 0.000 1.201 622 F CB -0.109 38.935 39.000 0.073 0.000 0.978 622 F HN 0.235 nan 8.300 nan 0.000 0.472 623 D N -0.358 120.249 120.400 0.344 0.000 2.263 623 D HA -0.145 4.518 4.640 0.038 0.000 0.208 623 D C 2.418 178.765 176.300 0.078 0.000 0.971 623 D CA 1.335 55.463 54.000 0.215 0.000 0.867 623 D CB -0.580 40.316 40.800 0.159 0.000 0.929 623 D HN 0.371 nan 8.370 nan 0.000 0.492 624 S N -0.309 115.422 115.700 0.051 0.000 2.507 624 S HA -0.119 4.374 4.470 0.038 0.000 0.235 624 S C 1.813 176.405 174.600 -0.013 0.000 0.988 624 S CA 1.327 59.537 58.200 0.016 0.000 0.944 624 S CB -0.678 62.535 63.200 0.022 0.000 0.762 624 S HN 0.320 nan 8.310 nan 0.000 0.526 625 T N -1.785 112.740 114.554 -0.048 0.000 3.129 625 T HA 0.353 4.725 4.350 0.038 0.000 0.251 625 T C 0.487 175.159 174.700 -0.047 0.000 1.117 625 T CA 0.231 62.286 62.100 -0.075 0.000 1.034 625 T CB -0.124 68.647 68.868 -0.162 0.000 0.968 625 T HN 0.341 nan 8.240 nan 0.000 0.526 626 S N -0.669 115.022 115.700 -0.016 0.000 2.565 626 S HA 0.483 4.976 4.470 0.038 0.000 0.269 626 S C 0.009 174.608 174.600 -0.000 0.000 1.153 626 S CA -0.962 57.254 58.200 0.027 0.000 0.835 626 S CB 1.530 64.769 63.200 0.065 0.000 1.122 626 S HN 0.235 nan 8.310 nan 0.000 0.462 627 R N 0.858 121.339 120.500 -0.032 0.000 2.276 627 R HA 0.239 4.601 4.340 0.038 0.000 0.196 627 R C 0.389 176.354 176.300 -0.558 0.000 0.961 627 R CA 0.969 56.879 56.100 -0.317 0.000 1.024 627 R CB 0.008 30.017 30.300 -0.485 0.000 0.940 627 R HN 0.608 nan 8.270 nan 0.000 0.480 628 F N -0.402 119.570 119.950 0.037 0.000 2.699 628 F HA 0.359 4.909 4.527 0.037 0.000 0.295 628 F C 0.924 176.771 175.800 0.078 0.000 1.052 628 F CA -0.666 57.363 58.000 0.048 0.000 1.239 628 F CB 0.039 39.061 39.000 0.036 0.000 1.018 628 F HN -0.202 nan 8.300 nan 0.000 0.627 629 A N 2.352 125.336 122.820 0.272 0.000 2.476 629 A HA 0.424 4.767 4.320 0.038 0.000 0.275 629 A C 0.037 177.799 177.584 0.297 0.000 1.133 629 A CA -0.003 52.205 52.037 0.284 0.000 0.797 629 A CB -0.185 18.974 19.000 0.264 0.000 1.081 629 A HN 0.123 nan 8.150 nan 0.000 0.510 630 R N 2.885 123.535 120.500 0.250 0.000 2.422 630 R HA 0.252 4.615 4.340 0.038 0.000 0.307 630 R C -1.046 175.313 176.300 0.098 0.000 1.004 630 R CA -0.947 55.258 56.100 0.174 0.000 0.882 630 R CB 1.115 31.485 30.300 0.117 0.000 1.164 630 R HN 0.688 nan 8.270 nan 0.000 0.489 631 L N 3.088 124.299 121.223 -0.020 0.000 2.540 631 L HA -0.048 4.315 4.340 0.038 0.000 0.276 631 L C 1.044 177.938 176.870 0.039 0.000 1.212 631 L CA 1.200 55.903 54.840 -0.228 0.000 0.893 631 L CB 0.573 42.330 42.059 -0.503 0.000 1.138 631 L HN 0.578 nan 8.230 nan 0.000 0.491 632 Q N 4.150 123.994 119.800 0.072 0.000 2.387 632 Q HA 0.178 4.541 4.340 0.038 0.000 0.212 632 Q C -0.364 175.713 176.000 0.128 0.000 0.925 632 Q CA 0.620 56.495 55.803 0.119 0.000 0.901 632 Q CB 0.432 29.197 28.738 0.045 0.000 1.020 632 Q HN 0.742 nan 8.270 nan 0.000 0.545 633 K N -0.668 119.795 120.400 0.105 0.000 2.617 633 K HA 0.568 4.911 4.320 0.038 0.000 0.293 633 K C -1.623 175.011 176.600 0.057 0.000 1.034 633 K CA -0.738 55.550 56.287 0.001 0.000 0.884 633 K CB 1.119 33.550 32.500 -0.115 0.000 1.541 633 K HN -0.098 nan 8.250 nan 0.000 0.409 634 L N 0.862 122.085 121.223 -0.001 0.000 2.370 634 L HA 0.467 4.830 4.340 0.038 0.000 0.266 634 L C -1.237 175.666 176.870 0.055 0.000 1.002 634 L CA -1.131 53.697 54.840 -0.020 0.000 0.818 634 L CB 1.984 44.004 42.059 -0.066 0.000 1.325 634 L HN 0.716 nan 8.230 nan 0.000 0.418 635 H N 1.713 120.782 119.070 -0.003 0.000 2.800 635 H HA 0.420 4.997 4.556 0.035 0.000 0.322 635 H C -1.155 174.264 175.328 0.151 0.000 0.979 635 H CA -0.838 55.247 56.048 0.062 0.000 1.277 635 H CB 1.417 31.222 29.762 0.071 0.000 1.484 635 H HN 0.638 nan 8.280 nan 0.000 0.512 636 T N 1.834 116.620 114.554 0.386 0.000 2.794 636 T HA 0.648 5.021 4.350 0.038 0.000 0.280 636 T C -0.285 174.508 174.700 0.155 0.000 0.987 636 T CA -0.879 61.332 62.100 0.184 0.000 0.993 636 T CB 1.502 70.427 68.868 0.096 0.000 0.939 636 T HN 0.391 nan 8.240 nan 0.000 0.449 637 S N 2.308 118.004 115.700 -0.007 0.000 2.541 637 S HA 0.685 5.178 4.470 0.038 0.000 0.280 637 S C -0.858 173.726 174.600 -0.028 0.000 1.112 637 S CA -0.859 57.312 58.200 -0.048 0.000 0.925 637 S CB 0.854 63.947 63.200 -0.179 0.000 1.067 637 S HN 0.766 nan 8.310 nan 0.000 0.479 638 I N 2.530 123.105 120.570 0.009 0.000 2.525 638 I HA 0.688 4.881 4.170 0.038 0.000 0.301 638 I C -0.102 176.044 176.117 0.049 0.000 0.992 638 I CA -0.652 60.670 61.300 0.036 0.000 1.162 638 I CB 1.859 39.867 38.000 0.014 0.000 1.332 638 I HN 0.731 nan 8.210 nan 0.000 0.458 639 A N 4.652 127.527 122.820 0.092 0.000 2.815 639 A HA 0.646 4.989 4.320 0.038 0.000 0.318 639 A C 0.280 177.899 177.584 0.058 0.000 1.186 639 A CA 0.129 52.215 52.037 0.081 0.000 0.754 639 A CB 0.296 19.384 19.000 0.148 0.000 1.151 639 A HN 1.091 nan 8.150 nan 0.000 0.452 640 G N 2.892 111.709 108.800 0.028 0.000 2.591 640 G HA2 -0.395 3.588 3.960 0.038 0.000 0.298 640 G HA3 -0.395 3.588 3.960 0.038 0.000 0.298 640 G C 1.151 176.052 174.900 0.002 0.000 1.195 640 G CA 0.989 46.098 45.100 0.015 0.000 0.989 640 G HN 1.608 nan 8.290 nan 0.000 0.551 641 R N 1.241 121.738 120.500 -0.006 0.000 2.299 641 R HA 0.161 4.524 4.340 0.038 0.000 0.197 641 R C 0.299 176.568 176.300 -0.052 0.000 0.971 641 R CA 0.662 56.747 56.100 -0.025 0.000 1.030 641 R CB -0.246 30.042 30.300 -0.020 0.000 0.932 641 R HN 0.370 nan 8.270 nan 0.000 0.477 642 N N 1.398 120.069 118.700 -0.048 0.000 2.529 642 N HA 0.203 4.966 4.740 0.038 0.000 0.278 642 N C -1.305 174.109 175.510 -0.160 0.000 1.146 642 N CA -0.399 52.572 53.050 -0.132 0.000 0.980 642 N CB 1.488 39.926 38.487 -0.082 0.000 1.124 642 N HN 0.098 nan 8.380 nan 0.000 0.458 643 L N 2.846 123.888 121.223 -0.301 0.000 2.381 643 L HA 0.461 4.824 4.340 0.038 0.000 0.274 643 L C -1.803 174.820 176.870 -0.411 0.000 0.988 643 L CA -0.689 54.014 54.840 -0.228 0.000 0.824 643 L CB 0.747 42.715 42.059 -0.152 0.000 1.263 643 L HN 0.418 nan 8.230 nan 0.000 0.410 644 Y N 5.642 125.819 120.300 -0.205 0.000 2.331 644 Y HA 0.634 5.206 4.550 0.035 0.000 0.338 644 Y C -0.146 175.674 175.900 -0.133 0.000 0.992 644 Y CA -0.518 57.428 58.100 -0.258 0.000 1.121 644 Y CB 1.483 39.504 38.460 -0.732 0.000 1.184 644 Y HN 0.399 nan 8.280 nan 0.000 0.469 645 I N 4.153 124.829 120.570 0.177 0.000 2.411 645 I HA 0.374 4.567 4.170 0.038 0.000 0.284 645 I C -0.247 176.076 176.117 0.344 0.000 1.012 645 I CA -0.737 60.674 61.300 0.185 0.000 1.119 645 I CB 1.432 39.497 38.000 0.109 0.000 1.261 645 I HN 0.462 nan 8.210 nan 0.000 0.448 646 R N 6.178 126.873 120.500 0.326 0.000 2.235 646 R HA 0.390 4.752 4.340 0.038 0.000 0.338 646 R C -1.220 175.190 176.300 0.184 0.000 1.087 646 R CA -0.489 55.791 56.100 0.299 0.000 0.948 646 R CB 0.365 30.749 30.300 0.141 0.000 1.099 646 R HN 0.319 nan 8.270 nan 0.000 0.483 647 F N 2.605 122.639 119.950 0.141 0.000 2.438 647 F HA 0.183 4.734 4.527 0.041 0.000 0.356 647 F C 0.665 176.486 175.800 0.036 0.000 1.099 647 F CA 0.085 58.127 58.000 0.068 0.000 1.185 647 F CB 1.285 40.350 39.000 0.108 0.000 1.115 647 F HN 0.381 nan 8.300 nan 0.000 0.526 648 Q N 2.694 122.569 119.800 0.125 0.000 2.330 648 Q HA 0.567 4.930 4.340 0.038 0.000 0.269 648 Q C -1.148 174.870 176.000 0.030 0.000 1.022 648 Q CA -0.472 55.384 55.803 0.087 0.000 0.796 648 Q CB 1.785 30.559 28.738 0.060 0.000 1.271 648 Q HN 0.690 nan 8.270 nan 0.000 0.450 649 S N 3.152 118.891 115.700 0.066 0.000 2.546 649 S HA 0.559 5.051 4.470 0.038 0.000 0.274 649 S C -0.941 173.730 174.600 0.118 0.000 1.121 649 S CA -0.743 57.497 58.200 0.068 0.000 0.887 649 S CB 1.248 64.522 63.200 0.124 0.000 1.094 649 S HN 0.728 nan 8.310 nan 0.000 0.474 650 R N 1.125 121.694 120.500 0.116 0.000 2.707 650 R HA 0.380 4.743 4.340 0.038 0.000 0.270 650 R C 0.330 176.723 176.300 0.154 0.000 1.083 650 R CA 0.390 56.559 56.100 0.116 0.000 1.182 650 R CB 0.586 30.952 30.300 0.110 0.000 1.084 650 R HN 0.787 nan 8.270 nan 0.000 0.528 651 S N -1.025 114.754 115.700 0.132 0.000 3.022 651 S HA 0.223 4.715 4.470 0.038 0.000 0.247 651 S C 0.671 175.323 174.600 0.086 0.000 0.845 651 S CA -0.183 58.096 58.200 0.132 0.000 1.104 651 S CB 0.546 63.802 63.200 0.093 0.000 1.228 651 S HN 1.094 nan 8.310 nan 0.000 0.532 652 G N 2.989 111.868 108.800 0.131 0.000 2.596 652 G HA2 -0.322 3.661 3.960 0.038 0.000 0.295 652 G HA3 -0.322 3.661 3.960 0.038 0.000 0.295 652 G C 0.082 174.962 174.900 -0.034 0.000 1.240 652 G CA 0.763 45.902 45.100 0.066 0.000 0.985 652 G HN 0.470 nan 8.290 nan 0.000 0.555 653 D N 1.923 122.240 120.400 -0.139 0.000 2.339 653 D HA 0.414 5.077 4.640 0.038 0.000 0.217 653 D C 1.298 177.528 176.300 -0.117 0.000 1.050 653 D CA 0.843 54.775 54.000 -0.112 0.000 0.856 653 D CB 0.191 40.916 40.800 -0.125 0.000 0.922 653 D HN 0.747 nan 8.370 nan 0.000 0.518 654 A N 1.045 123.790 122.820 -0.125 0.000 2.302 654 A HA 0.234 4.576 4.320 0.038 0.000 0.285 654 A C 1.303 178.854 177.584 -0.055 0.000 1.105 654 A CA -0.431 51.547 52.037 -0.098 0.000 0.816 654 A CB 1.102 20.041 19.000 -0.101 0.000 1.067 654 A HN 0.002 nan 8.150 nan 0.000 0.489 655 M N 1.580 121.147 119.600 -0.056 0.000 2.213 655 M HA -0.039 4.464 4.480 0.038 0.000 0.263 655 M C 1.343 177.643 176.300 -0.001 0.000 1.062 655 M CA 2.603 57.882 55.300 -0.036 0.000 1.105 655 M CB -0.839 31.730 32.600 -0.051 0.000 1.385 655 M HN 1.719 nan 8.290 nan 0.000 0.417 656 G N -0.351 108.447 108.800 -0.003 0.000 2.176 656 G HA2 -0.259 3.724 3.960 0.038 0.000 0.253 656 G HA3 -0.259 3.724 3.960 0.038 0.000 0.253 656 G C 0.884 175.804 174.900 0.034 0.000 0.979 656 G CA 0.639 45.754 45.100 0.025 0.000 0.641 656 G HN 0.421 nan 8.290 nan 0.000 0.530 657 M N 0.198 119.812 119.600 0.024 0.000 2.108 657 M HA -0.092 4.410 4.480 0.038 0.000 0.261 657 M C 2.395 178.701 176.300 0.010 0.000 1.066 657 M CA 2.004 57.321 55.300 0.027 0.000 1.107 657 M CB -0.810 31.804 32.600 0.024 0.000 1.356 657 M HN 0.365 nan 8.290 nan 0.000 0.406 658 N N 0.281 118.979 118.700 -0.004 0.000 2.106 658 N HA -0.070 4.693 4.740 0.038 0.000 0.188 658 N C 1.729 177.216 175.510 -0.037 0.000 1.029 658 N CA 1.327 54.364 53.050 -0.020 0.000 0.848 658 N CB -0.406 38.068 38.487 -0.021 0.000 1.007 658 N HN 0.383 nan 8.380 nan 0.000 0.423 659 M N 0.108 119.694 119.600 -0.023 0.000 2.082 659 M HA -0.160 4.343 4.480 0.038 0.000 0.258 659 M C 1.671 177.922 176.300 -0.083 0.000 1.069 659 M CA 1.393 56.673 55.300 -0.033 0.000 1.102 659 M CB -0.324 32.289 32.600 0.022 0.000 1.336 659 M HN 0.023 nan 8.290 nan 0.000 0.404 660 I N -0.108 120.462 120.570 -0.001 0.000 2.315 660 I HA -0.179 4.014 4.170 0.038 0.000 0.248 660 I C 2.485 178.552 176.117 -0.084 0.000 1.117 660 I CA 1.385 62.719 61.300 0.057 0.000 1.404 660 I CB -0.630 37.495 38.000 0.207 0.000 1.071 660 I HN 0.159 nan 8.210 nan 0.000 0.419 661 S N 0.159 115.815 115.700 -0.074 0.000 2.383 661 S HA -0.153 4.340 4.470 0.038 0.000 0.227 661 S C 1.954 176.445 174.600 -0.181 0.000 1.026 661 S CA 1.048 59.187 58.200 -0.100 0.000 0.981 661 S CB -0.183 62.986 63.200 -0.053 0.000 0.818 661 S HN 0.414 nan 8.310 nan 0.000 0.472 662 K N 0.822 121.106 120.400 -0.192 0.000 2.026 662 K HA -0.069 4.274 4.320 0.038 0.000 0.208 662 K C 2.420 178.806 176.600 -0.355 0.000 1.048 662 K CA 1.276 57.434 56.287 -0.214 0.000 0.929 662 K CB -0.617 31.780 32.500 -0.172 0.000 0.713 662 K HN 0.425 nan 8.250 nan 0.000 0.439 663 G N 0.665 109.084 108.800 -0.635 0.000 2.422 663 G HA2 -0.237 3.745 3.960 0.038 0.000 0.218 663 G HA3 -0.237 3.745 3.960 0.038 0.000 0.218 663 G C 1.490 175.864 174.900 -0.877 0.000 1.146 663 G CA 1.288 45.669 45.100 -1.198 0.000 0.769 663 G HN 0.223 nan 8.290 nan 0.000 0.547 664 T N 0.310 114.487 114.554 -0.628 0.000 2.708 664 T HA -0.092 4.281 4.350 0.038 0.000 0.266 664 T C 2.096 176.602 174.700 -0.323 0.000 1.037 664 T CA 1.487 63.259 62.100 -0.546 0.000 1.146 664 T CB -0.178 68.384 68.868 -0.511 0.000 0.865 664 T HN 0.545 nan 8.240 nan 0.000 0.435 665 E N 1.013 121.073 120.200 -0.233 0.000 2.058 665 E HA -0.231 4.142 4.350 0.038 0.000 0.194 665 E C 2.254 178.801 176.600 -0.089 0.000 0.997 665 E CA 1.367 57.687 56.400 -0.133 0.000 0.801 665 E CB -0.078 29.553 29.700 -0.116 0.000 0.746 665 E HN 0.396 nan 8.360 nan 0.000 0.450 666 K N -0.123 120.210 120.400 -0.112 0.000 2.057 666 K HA -0.114 4.229 4.320 0.038 0.000 0.206 666 K C 2.033 178.653 176.600 0.034 0.000 1.050 666 K CA 1.071 57.331 56.287 -0.044 0.000 0.935 666 K CB -0.167 32.293 32.500 -0.067 0.000 0.715 666 K HN 0.174 nan 8.250 nan 0.000 0.439 667 A N 1.270 124.123 122.820 0.056 0.000 1.902 667 A HA -0.138 4.205 4.320 0.038 0.000 0.217 667 A C 2.082 179.806 177.584 0.234 0.000 1.181 667 A CA 1.356 53.524 52.037 0.218 0.000 0.623 667 A CB -0.632 18.615 19.000 0.412 0.000 0.818 667 A HN 0.316 nan 8.150 nan 0.000 0.443 668 L N -0.499 120.817 121.223 0.155 0.000 2.093 668 L HA -0.151 4.211 4.340 0.038 0.000 0.208 668 L C 2.834 179.794 176.870 0.149 0.000 1.085 668 L CA 1.376 56.314 54.840 0.163 0.000 0.755 668 L CB -0.488 41.621 42.059 0.083 0.000 0.904 668 L HN 0.320 nan 8.230 nan 0.000 0.435 669 S N -0.137 115.626 115.700 0.104 0.000 2.368 669 S HA -0.213 4.280 4.470 0.038 0.000 0.225 669 S C 1.950 176.659 174.600 0.182 0.000 1.030 669 S CA 1.502 59.770 58.200 0.115 0.000 0.999 669 S CB -0.174 63.064 63.200 0.064 0.000 0.844 669 S HN 0.234 nan 8.310 nan 0.000 0.459 670 K N 1.711 122.222 120.400 0.186 0.000 2.057 670 K HA 0.011 4.353 4.320 0.038 0.000 0.207 670 K C 1.902 178.689 176.600 0.311 0.000 1.049 670 K CA 1.005 57.434 56.287 0.236 0.000 0.931 670 K CB -0.825 31.817 32.500 0.237 0.000 0.714 670 K HN 0.258 nan 8.250 nan 0.000 0.440 671 L N 0.788 122.176 121.223 0.275 0.000 2.083 671 L HA -0.151 4.212 4.340 0.038 0.000 0.209 671 L C 2.290 179.318 176.870 0.265 0.000 1.083 671 L CA 1.982 56.959 54.840 0.227 0.000 0.752 671 L CB -0.750 41.434 42.059 0.208 0.000 0.899 671 L HN 0.496 nan 8.230 nan 0.000 0.433 672 H N -0.638 118.518 119.070 0.144 0.000 2.489 672 H HA -0.127 4.452 4.556 0.038 0.000 0.293 672 H C 1.748 177.109 175.328 0.055 0.000 1.066 672 H CA 1.458 57.567 56.048 0.102 0.000 1.305 672 H CB 0.437 30.238 29.762 0.066 0.000 1.386 672 H HN 0.565 nan 8.280 nan 0.000 0.551 673 E N -0.420 119.803 120.200 0.037 0.000 2.152 673 E HA -0.153 4.219 4.350 0.038 0.000 0.192 673 E C 1.447 177.870 176.600 -0.295 0.000 0.983 673 E CA 0.801 57.123 56.400 -0.129 0.000 0.818 673 E CB 0.090 29.742 29.700 -0.079 0.000 0.758 673 E HN 0.558 nan 8.360 nan 0.000 0.467 674 Y N -1.101 119.015 120.300 -0.307 0.000 2.365 674 Y HA 0.031 4.603 4.550 0.035 0.000 0.293 674 Y C 0.453 175.757 175.900 -0.993 0.000 1.119 674 Y CA 0.546 58.262 58.100 -0.641 0.000 1.203 674 Y CB 0.501 38.440 38.460 -0.869 0.000 1.026 674 Y HN -0.104 nan 8.280 nan 0.000 0.549 675 F N 0.901 120.752 119.950 -0.164 0.000 2.686 675 F HA 0.345 4.888 4.527 0.027 0.000 0.365 675 F C -1.925 173.734 175.800 -0.236 0.000 1.196 675 F CA -2.524 55.371 58.000 -0.175 0.000 1.198 675 F CB 1.104 40.012 39.000 -0.154 0.000 1.454 675 F HN -0.174 nan 8.300 nan 0.000 0.539 676 P HA -0.148 nan 4.420 nan 0.000 0.228 676 P C 0.656 177.889 177.300 -0.112 0.000 1.151 676 P CA 1.336 64.172 63.100 -0.438 0.000 0.770 676 P CB 0.392 31.911 31.700 -0.303 0.000 0.786 677 E N -0.938 119.272 120.200 0.017 0.000 2.478 677 E HA 0.076 4.449 4.350 0.038 0.000 0.194 677 E C 1.023 177.692 176.600 0.115 0.000 1.045 677 E CA -0.239 56.204 56.400 0.072 0.000 0.868 677 E CB -0.085 29.649 29.700 0.057 0.000 0.885 677 E HN 0.299 nan 8.360 nan 0.000 0.505 678 M N 2.163 121.868 119.600 0.176 0.000 2.217 678 M HA -0.001 4.501 4.480 0.038 0.000 0.352 678 M C -0.243 176.157 176.300 0.166 0.000 1.376 678 M CA 0.262 55.660 55.300 0.162 0.000 1.107 678 M CB 0.625 33.335 32.600 0.183 0.000 1.723 678 M HN -0.151 nan 8.290 nan 0.000 0.461 679 Q N 5.455 125.285 119.800 0.050 0.000 2.278 679 Q HA 0.413 4.776 4.340 0.038 0.000 0.257 679 Q C -1.487 174.489 176.000 -0.040 0.000 0.928 679 Q CA -0.525 55.275 55.803 -0.005 0.000 0.932 679 Q CB 1.040 29.770 28.738 -0.012 0.000 1.221 679 Q HN 0.817 nan 8.270 nan 0.000 0.434 680 I N 5.943 126.468 120.570 -0.074 0.000 2.291 680 I HA 0.007 4.200 4.170 0.038 0.000 0.292 680 I C 0.955 177.037 176.117 -0.059 0.000 1.064 680 I CA -0.141 61.120 61.300 -0.066 0.000 1.269 680 I CB 0.741 38.692 38.000 -0.082 0.000 1.418 680 I HN 0.751 nan 8.210 nan 0.000 0.485 681 L N 5.768 126.956 121.223 -0.058 0.000 2.068 681 L HA 0.192 4.555 4.340 0.038 0.000 0.204 681 L C 0.917 177.769 176.870 -0.030 0.000 1.076 681 L CA 0.740 55.552 54.840 -0.047 0.000 0.753 681 L CB 0.094 42.118 42.059 -0.058 0.000 0.910 681 L HN 0.729 nan 8.230 nan 0.000 0.439 682 A N -1.869 120.937 122.820 -0.024 0.000 2.540 682 A HA 0.303 4.646 4.320 0.038 0.000 0.297 682 A C 0.137 177.726 177.584 0.008 0.000 1.056 682 A CA -0.466 51.569 52.037 -0.003 0.000 0.700 682 A CB 1.188 20.197 19.000 0.016 0.000 1.280 682 A HN -0.157 nan 8.150 nan 0.000 0.398 683 V N 1.533 121.448 119.914 0.003 0.000 2.568 683 V HA -0.011 4.132 4.120 0.038 0.000 0.253 683 V C 1.008 177.125 176.094 0.040 0.000 1.072 683 V CA 2.726 65.027 62.300 0.003 0.000 1.084 683 V CB 0.143 31.951 31.823 -0.025 0.000 0.676 683 V HN 1.129 nan 8.190 nan 0.000 0.469 684 S N -0.726 115.006 115.700 0.054 0.000 2.640 684 S HA 0.623 5.116 4.470 0.038 0.000 0.320 684 S C 0.452 175.120 174.600 0.113 0.000 1.097 684 S CA -0.030 58.225 58.200 0.092 0.000 1.092 684 S CB 1.285 64.531 63.200 0.076 0.000 0.988 684 S HN 0.452 nan 8.310 nan 0.000 0.470 685 G N 3.008 111.913 108.800 0.176 0.000 3.605 685 G HA2 0.218 4.201 3.960 0.038 0.000 0.277 685 G HA3 0.218 4.201 3.960 0.038 0.000 0.277 685 G C 0.373 175.440 174.900 0.280 0.000 1.093 685 G CA -0.568 44.670 45.100 0.230 0.000 0.821 685 G HN 0.798 nan 8.290 nan 0.000 0.532 686 N N -1.563 117.260 118.700 0.206 0.000 2.850 686 N HA -0.225 4.537 4.740 0.038 0.000 0.249 686 N C 0.287 175.923 175.510 0.209 0.000 1.060 686 N CA 0.796 53.945 53.050 0.166 0.000 0.825 686 N CB -1.622 36.936 38.487 0.118 0.000 1.132 686 N HN 0.517 nan 8.380 nan 0.000 0.564 687 Y N -0.146 120.218 120.300 0.107 0.000 2.485 687 Y HA 0.257 4.831 4.550 0.040 0.000 0.260 687 Y C 1.686 177.633 175.900 0.079 0.000 1.173 687 Y CA -0.115 58.023 58.100 0.065 0.000 1.252 687 Y CB -0.038 38.497 38.460 0.125 0.000 1.123 687 Y HN 0.353 nan 8.280 nan 0.000 0.524 688 C N -0.852 118.508 119.300 0.101 0.000 2.455 688 C HA -0.047 4.435 4.460 0.038 0.000 0.281 688 C C 1.139 176.117 174.990 -0.021 0.000 1.237 688 C CA 1.035 60.087 59.018 0.056 0.000 1.726 688 C CB -1.196 26.601 27.740 0.094 0.000 2.068 688 C HN 0.340 nan 8.230 nan 0.000 0.466 689 T N 0.782 115.332 114.554 -0.007 0.000 2.797 689 T HA 0.401 4.774 4.350 0.038 0.000 0.279 689 T C -1.105 173.622 174.700 0.045 0.000 0.991 689 T CA 0.070 62.188 62.100 0.030 0.000 0.979 689 T CB 1.448 70.328 68.868 0.019 0.000 0.943 689 T HN 0.310 nan 8.240 nan 0.000 0.444 690 D N 2.056 122.490 120.400 0.056 0.000 2.280 690 D HA 0.323 4.985 4.640 0.038 0.000 0.236 690 D C 0.098 176.426 176.300 0.046 0.000 1.082 690 D CA -0.416 53.616 54.000 0.053 0.000 0.834 690 D CB 0.452 41.285 40.800 0.056 0.000 1.100 690 D HN 0.499 nan 8.370 nan 0.000 0.486 691 K N 0.780 121.207 120.400 0.045 0.000 3.209 691 K HA -0.236 4.107 4.320 0.038 0.000 0.289 691 K C -0.611 176.005 176.600 0.027 0.000 1.191 691 K CA 0.784 57.093 56.287 0.037 0.000 0.851 691 K CB -0.931 31.591 32.500 0.037 0.000 1.242 691 K HN 0.316 nan 8.250 nan 0.000 0.480 692 K N 0.115 120.531 120.400 0.027 0.000 2.464 692 K HA 0.355 4.698 4.320 0.038 0.000 0.253 692 K C -2.709 173.899 176.600 0.014 0.000 0.933 692 K CA -2.045 54.253 56.287 0.018 0.000 0.801 692 K CB 1.503 34.016 32.500 0.022 0.000 1.271 692 K HN -0.226 nan 8.250 nan 0.000 0.430 693 P HA 0.234 nan 4.420 nan 0.000 0.267 693 P C -1.345 175.957 177.300 0.004 0.000 1.205 693 P CA -0.324 62.772 63.100 -0.008 0.000 0.765 693 P CB 0.995 32.677 31.700 -0.031 0.000 0.828 694 A N 2.384 125.215 122.820 0.019 0.000 2.513 694 A HA 0.551 4.894 4.320 0.038 0.000 0.296 694 A C 0.862 178.485 177.584 0.064 0.000 1.052 694 A CA -0.125 51.929 52.037 0.029 0.000 0.714 694 A CB 1.139 20.151 19.000 0.019 0.000 1.279 694 A HN 0.397 nan 8.150 nan 0.000 0.397 695 A N 1.893 124.755 122.820 0.071 0.000 2.019 695 A HA -0.061 4.282 4.320 0.038 0.000 0.219 695 A C 1.773 179.449 177.584 0.153 0.000 1.164 695 A CA 1.817 53.939 52.037 0.141 0.000 0.644 695 A CB -0.581 18.490 19.000 0.119 0.000 0.805 695 A HN 1.256 nan 8.150 nan 0.000 0.449 696 I N -0.150 120.455 120.570 0.058 0.000 2.286 696 I HA -0.280 3.913 4.170 0.038 0.000 0.248 696 I C 1.839 177.971 176.117 0.025 0.000 1.115 696 I CA 1.580 62.878 61.300 -0.004 0.000 1.392 696 I CB -0.148 37.749 38.000 -0.172 0.000 1.065 696 I HN 0.291 nan 8.210 nan 0.000 0.418 697 N N 0.316 119.054 118.700 0.063 0.000 2.216 697 N HA -0.238 4.525 4.740 0.038 0.000 0.183 697 N C 1.466 177.072 175.510 0.160 0.000 1.017 697 N CA 1.403 54.505 53.050 0.087 0.000 0.861 697 N CB -0.622 37.923 38.487 0.096 0.000 0.986 697 N HN 0.617 nan 8.380 nan 0.000 0.428 698 W N 1.474 122.778 121.300 0.007 0.000 2.358 698 W HA -0.043 4.640 4.660 0.037 0.000 0.303 698 W C 1.426 177.955 176.519 0.016 0.000 1.208 698 W CA 0.776 58.134 57.345 0.022 0.000 1.274 698 W CB -0.107 29.378 29.460 0.041 0.000 1.138 698 W HN -0.017 nan 8.180 nan 0.000 0.515 699 I N 0.312 120.905 120.570 0.038 0.000 2.400 699 I HA -0.176 4.017 4.170 0.038 0.000 0.248 699 I C 1.887 177.943 176.117 -0.102 0.000 1.109 699 I CA 1.318 62.558 61.300 -0.099 0.000 1.425 699 I CB -0.345 37.673 38.000 0.030 0.000 1.094 699 I HN -0.179 nan 8.210 nan 0.000 0.425 700 E N 0.286 120.462 120.200 -0.039 0.000 2.415 700 E HA 0.222 4.595 4.350 0.038 0.000 0.197 700 E C 0.525 177.100 176.600 -0.041 0.000 1.007 700 E CA 0.424 56.803 56.400 -0.035 0.000 0.890 700 E CB 0.564 30.267 29.700 0.005 0.000 0.891 700 E HN 0.418 nan 8.360 nan 0.000 0.496 701 G N 0.850 109.628 108.800 -0.038 0.000 2.730 701 G HA2 -0.245 3.738 3.960 0.038 0.000 0.686 701 G HA3 -0.245 3.738 3.960 0.038 0.000 0.686 701 G C -0.745 174.162 174.900 0.012 0.000 1.343 701 G CA -0.226 44.861 45.100 -0.021 0.000 0.826 701 G HN 0.194 nan 8.290 nan 0.000 0.582 702 R N 0.281 120.798 120.500 0.029 0.000 2.560 702 R HA 0.570 4.933 4.340 0.038 0.000 0.267 702 R C 0.920 177.249 176.300 0.049 0.000 1.150 702 R CA 0.793 56.918 56.100 0.042 0.000 0.997 702 R CB 0.944 31.274 30.300 0.050 0.000 1.250 702 R HN 2.840 nan 8.270 nan 0.000 0.433 703 G N 3.372 112.201 108.800 0.049 0.000 2.536 703 G HA2 -0.328 3.655 3.960 0.038 0.000 0.280 703 G HA3 -0.328 3.655 3.960 0.038 0.000 0.280 703 G C -0.961 173.961 174.900 0.037 0.000 1.152 703 G CA 0.217 45.346 45.100 0.048 0.000 0.970 703 G HN 0.507 nan 8.290 nan 0.000 0.549 704 K N 0.757 121.179 120.400 0.037 0.000 2.185 704 K HA 0.626 4.969 4.320 0.038 0.000 0.269 704 K C -0.576 176.037 176.600 0.021 0.000 0.987 704 K CA -0.164 56.139 56.287 0.025 0.000 0.865 704 K CB 1.682 34.196 32.500 0.022 0.000 1.090 704 K HN 0.391 nan 8.250 nan 0.000 0.450 705 S N 1.862 117.565 115.700 0.005 0.000 2.442 705 S HA 0.497 4.990 4.470 0.038 0.000 0.297 705 S C -0.621 173.974 174.600 -0.008 0.000 1.131 705 S CA -0.820 57.374 58.200 -0.010 0.000 1.092 705 S CB 1.070 64.248 63.200 -0.036 0.000 0.998 705 S HN 0.263 nan 8.310 nan 0.000 0.478 706 V N 2.961 122.873 119.914 -0.004 0.000 3.007 706 V HA 0.733 4.875 4.120 0.038 0.000 0.311 706 V C -0.635 175.459 176.094 -0.000 0.000 1.120 706 V CA -0.757 61.543 62.300 0.000 0.000 0.980 706 V CB 2.157 33.984 31.823 0.007 0.000 1.033 706 V HN 0.595 nan 8.190 nan 0.000 0.429 707 V N 2.655 122.571 119.914 0.003 0.000 2.925 707 V HA 0.884 5.027 4.120 0.038 0.000 0.311 707 V C -0.859 175.242 176.094 0.012 0.000 1.104 707 V CA -0.214 62.091 62.300 0.008 0.000 0.954 707 V CB 1.815 33.643 31.823 0.009 0.000 1.022 707 V HN 1.397 nan 8.190 nan 0.000 0.427 708 C N 4.089 123.394 119.300 0.008 0.000 3.090 708 C HA 1.023 5.506 4.460 0.038 0.000 0.305 708 C C -0.977 174.000 174.990 -0.022 0.000 1.292 708 C CA -0.282 58.738 59.018 0.004 0.000 1.482 708 C CB 1.279 29.020 27.740 0.001 0.000 1.897 708 C HN 1.192 nan 8.230 nan 0.000 0.469 709 E N 1.732 121.916 120.200 -0.026 0.000 2.445 709 E HA 0.830 5.203 4.350 0.038 0.000 0.279 709 E C -1.113 175.440 176.600 -0.078 0.000 1.018 709 E CA -0.775 55.562 56.400 -0.105 0.000 0.816 709 E CB 1.858 31.551 29.700 -0.012 0.000 1.356 709 E HN 2.058 nan 8.360 nan 0.000 0.462 710 A N 0.418 123.140 122.820 -0.162 0.000 2.586 710 A HA 0.565 4.907 4.320 0.038 0.000 0.291 710 A C -1.751 175.800 177.584 -0.055 0.000 1.062 710 A CA -0.646 51.355 52.037 -0.060 0.000 0.666 710 A CB 1.769 20.742 19.000 -0.044 0.000 1.281 710 A HN 0.361 nan 8.150 nan 0.000 0.421 711 V N 2.223 122.161 119.914 0.041 0.000 2.487 711 V HA 0.473 4.615 4.120 0.038 0.000 0.298 711 V C -0.860 175.259 176.094 0.043 0.000 1.028 711 V CA -0.494 61.855 62.300 0.081 0.000 0.860 711 V CB 1.507 33.409 31.823 0.133 0.000 0.991 711 V HN 0.646 nan 8.190 nan 0.000 0.427 712 I N 6.399 126.989 120.570 0.034 0.000 2.330 712 I HA 0.415 4.608 4.170 0.038 0.000 0.289 712 I C -2.438 173.697 176.117 0.030 0.000 1.001 712 I CA -2.902 58.413 61.300 0.024 0.000 1.193 712 I CB 1.390 39.398 38.000 0.013 0.000 1.345 712 I HN 0.340 nan 8.210 nan 0.000 0.461 713 P HA 0.048 nan 4.420 nan 0.000 0.266 713 P C 0.758 178.071 177.300 0.023 0.000 1.195 713 P CA 0.140 63.255 63.100 0.026 0.000 0.768 713 P CB 0.871 32.584 31.700 0.022 0.000 0.838 714 A N 4.421 127.254 122.820 0.022 0.000 1.927 714 A HA -0.281 4.062 4.320 0.038 0.000 0.220 714 A C 2.072 179.666 177.584 0.017 0.000 1.185 714 A CA 2.003 54.052 52.037 0.019 0.000 0.639 714 A CB -1.107 17.904 19.000 0.018 0.000 0.820 714 A HN 0.586 nan 8.150 nan 0.000 0.451 715 K N -0.537 119.873 120.400 0.016 0.000 2.097 715 K HA -0.068 4.274 4.320 0.038 0.000 0.206 715 K C 1.748 178.357 176.600 0.016 0.000 1.049 715 K CA 1.450 57.746 56.287 0.015 0.000 0.933 715 K CB -0.198 32.310 32.500 0.014 0.000 0.717 715 K HN 0.266 nan 8.250 nan 0.000 0.442 716 V N 0.509 120.433 119.914 0.017 0.000 2.379 716 V HA -0.201 3.942 4.120 0.038 0.000 0.245 716 V C 2.249 178.353 176.094 0.017 0.000 1.044 716 V CA 1.352 63.662 62.300 0.017 0.000 1.036 716 V CB -0.069 31.764 31.823 0.017 0.000 0.664 716 V HN 0.139 nan 8.190 nan 0.000 0.453 717 V N 0.232 120.156 119.914 0.017 0.000 2.332 717 V HA -0.293 3.850 4.120 0.038 0.000 0.248 717 V C 2.590 178.694 176.094 0.016 0.000 1.055 717 V CA 2.190 64.499 62.300 0.015 0.000 1.038 717 V CB -0.835 30.997 31.823 0.014 0.000 0.651 717 V HN 0.504 nan 8.190 nan 0.000 0.450 718 R N -0.133 120.377 120.500 0.017 0.000 2.057 718 R HA -0.107 4.256 4.340 0.038 0.000 0.229 718 R C 2.341 178.655 176.300 0.025 0.000 1.136 718 R CA 1.640 57.751 56.100 0.019 0.000 0.952 718 R CB -0.318 29.992 30.300 0.017 0.000 0.848 718 R HN 0.606 nan 8.270 nan 0.000 0.430 719 E N 0.216 120.430 120.200 0.023 0.000 2.046 719 E HA -0.098 4.275 4.350 0.038 0.000 0.190 719 E C 2.085 178.702 176.600 0.027 0.000 0.982 719 E CA 1.158 57.572 56.400 0.024 0.000 0.800 719 E CB 0.133 29.845 29.700 0.019 0.000 0.756 719 E HN 0.079 nan 8.360 nan 0.000 0.449 720 V N 1.182 121.111 119.914 0.025 0.000 2.379 720 V HA -0.120 4.023 4.120 0.038 0.000 0.243 720 V C 2.097 178.212 176.094 0.034 0.000 1.035 720 V CA 1.103 63.418 62.300 0.026 0.000 1.035 720 V CB -0.191 31.644 31.823 0.021 0.000 0.673 720 V HN 0.209 nan 8.190 nan 0.000 0.457 721 L N -0.063 121.178 121.223 0.031 0.000 2.554 721 L HA 0.124 4.487 4.340 0.038 0.000 0.226 721 L C 0.764 177.659 176.870 0.042 0.000 1.137 721 L CA 0.121 54.981 54.840 0.033 0.000 0.863 721 L CB -0.224 41.846 42.059 0.018 0.000 0.985 721 L HN 0.281 nan 8.230 nan 0.000 0.451 722 K N 0.443 120.873 120.400 0.050 0.000 3.071 722 K HA -0.197 4.146 4.320 0.038 0.000 0.265 722 K C 0.175 176.786 176.600 0.018 0.000 1.060 722 K CA 1.035 57.364 56.287 0.069 0.000 0.767 722 K CB -2.397 30.205 32.500 0.170 0.000 1.241 722 K HN 0.475 nan 8.250 nan 0.000 0.486 723 T N -1.682 112.872 114.554 -0.000 0.000 2.612 723 T HA 0.584 4.957 4.350 0.038 0.000 0.296 723 T C -1.221 173.474 174.700 -0.008 0.000 1.148 723 T CA 0.324 62.410 62.100 -0.024 0.000 1.077 723 T CB 1.716 70.554 68.868 -0.050 0.000 1.591 723 T HN 0.311 nan 8.240 nan 0.000 0.479 724 T N -1.267 113.281 114.554 -0.010 0.000 2.906 724 T HA 0.497 4.870 4.350 0.038 0.000 0.295 724 T C 1.049 175.750 174.700 0.002 0.000 1.075 724 T CA -0.093 62.007 62.100 -0.001 0.000 1.005 724 T CB 1.130 69.998 68.868 0.000 0.000 1.136 724 T HN 0.458 nan 8.240 nan 0.000 0.498 725 T N 0.563 115.123 114.554 0.009 0.000 2.720 725 T HA -0.122 4.251 4.350 0.038 0.000 0.268 725 T C 1.646 176.354 174.700 0.014 0.000 1.037 725 T CA 1.953 64.062 62.100 0.015 0.000 1.144 725 T CB -0.419 68.463 68.868 0.023 0.000 0.864 725 T HN 0.851 nan 8.240 nan 0.000 0.444 726 E N 0.856 121.062 120.200 0.011 0.000 2.058 726 E HA -0.150 4.223 4.350 0.038 0.000 0.194 726 E C 2.395 178.997 176.600 0.004 0.000 0.997 726 E CA 1.114 57.520 56.400 0.009 0.000 0.801 726 E CB -0.241 29.463 29.700 0.007 0.000 0.746 726 E HN 0.474 nan 8.360 nan 0.000 0.450 727 A N 1.040 123.858 122.820 -0.003 0.000 1.902 727 A HA -0.189 4.154 4.320 0.038 0.000 0.217 727 A C 2.220 179.798 177.584 -0.010 0.000 1.181 727 A CA 1.656 53.687 52.037 -0.011 0.000 0.623 727 A CB -0.435 18.552 19.000 -0.022 0.000 0.818 727 A HN 0.299 nan 8.150 nan 0.000 0.443 728 M N -0.482 119.113 119.600 -0.007 0.000 2.080 728 M HA -0.115 4.388 4.480 0.038 0.000 0.260 728 M C 2.237 178.540 176.300 0.006 0.000 1.068 728 M CA 1.496 56.793 55.300 -0.004 0.000 1.109 728 M CB -1.180 31.420 32.600 0.001 0.000 1.342 728 M HN 0.433 nan 8.290 nan 0.000 0.405 729 I N -0.282 120.296 120.570 0.014 0.000 2.179 729 I HA -0.275 3.918 4.170 0.038 0.000 0.242 729 I C 2.407 178.535 176.117 0.018 0.000 1.088 729 I CA 1.227 62.541 61.300 0.023 0.000 1.357 729 I CB -0.422 37.595 38.000 0.029 0.000 1.051 729 I HN 0.234 nan 8.210 nan 0.000 0.409 730 E N 0.591 120.798 120.200 0.011 0.000 2.085 730 E HA -0.159 4.214 4.350 0.038 0.000 0.194 730 E C 2.155 178.759 176.600 0.006 0.000 0.994 730 E CA 1.153 57.558 56.400 0.008 0.000 0.801 730 E CB -0.183 29.519 29.700 0.003 0.000 0.743 730 E HN 0.264 nan 8.360 nan 0.000 0.453 731 V N 0.659 120.573 119.914 0.000 0.000 2.379 731 V HA -0.206 3.937 4.120 0.038 0.000 0.245 731 V C 2.133 178.231 176.094 0.006 0.000 1.044 731 V CA 1.809 64.106 62.300 -0.004 0.000 1.036 731 V CB -0.689 31.124 31.823 -0.015 0.000 0.664 731 V HN 0.303 nan 8.190 nan 0.000 0.453 732 N N 0.406 119.113 118.700 0.012 0.000 2.043 732 N HA -0.163 4.600 4.740 0.038 0.000 0.193 732 N C 1.676 177.207 175.510 0.037 0.000 1.037 732 N CA 1.844 54.909 53.050 0.025 0.000 0.851 732 N CB -0.235 38.271 38.487 0.030 0.000 1.027 732 N HN 0.450 nan 8.380 nan 0.000 0.422 733 I N 0.348 120.939 120.570 0.034 0.000 2.179 733 I HA -0.253 3.940 4.170 0.038 0.000 0.242 733 I C 1.546 177.685 176.117 0.037 0.000 1.088 733 I CA 1.006 62.329 61.300 0.039 0.000 1.357 733 I CB -0.341 37.677 38.000 0.031 0.000 1.051 733 I HN 0.286 nan 8.210 nan 0.000 0.409 734 N N 0.510 119.224 118.700 0.024 0.000 2.457 734 N HA -0.131 4.631 4.740 0.038 0.000 0.180 734 N C 1.663 177.182 175.510 0.015 0.000 1.050 734 N CA 0.779 53.841 53.050 0.019 0.000 0.906 734 N CB 0.158 38.651 38.487 0.010 0.000 0.968 734 N HN 0.486 nan 8.380 nan 0.000 0.445 735 K N 0.837 121.245 120.400 0.015 0.000 2.214 735 K HA 0.105 4.448 4.320 0.038 0.000 0.210 735 K C 1.109 177.718 176.600 0.015 0.000 1.036 735 K CA 0.242 56.532 56.287 0.004 0.000 0.958 735 K CB 0.163 32.658 32.500 -0.008 0.000 0.973 735 K HN -0.145 nan 8.250 nan 0.000 0.466 736 N N 1.046 119.768 118.700 0.037 0.000 2.396 736 N HA -0.035 4.727 4.740 0.038 0.000 0.180 736 N C 1.705 177.318 175.510 0.172 0.000 1.028 736 N CA 0.837 53.931 53.050 0.072 0.000 0.893 736 N CB 0.140 38.676 38.487 0.082 0.000 0.967 736 N HN 0.259 nan 8.380 nan 0.000 0.440 737 L N -0.917 120.396 121.223 0.150 0.000 2.546 737 L HA 0.135 4.498 4.340 0.038 0.000 0.182 737 L C 2.033 178.997 176.870 0.156 0.000 1.167 737 L CA 0.256 55.214 54.840 0.197 0.000 0.845 737 L CB -0.603 41.519 42.059 0.104 0.000 1.134 737 L HN -0.169 nan 8.230 nan 0.000 0.500 738 V N 0.693 120.657 119.914 0.084 0.000 2.295 738 V HA -0.164 3.978 4.120 0.038 0.000 0.246 738 V C 2.590 178.709 176.094 0.041 0.000 1.049 738 V CA 2.128 64.463 62.300 0.059 0.000 1.024 738 V CB -1.319 30.525 31.823 0.035 0.000 0.648 738 V HN 0.595 nan 8.190 nan 0.000 0.447 739 G N -0.665 108.148 108.800 0.023 0.000 2.418 739 G HA2 -0.214 3.768 3.960 0.038 0.000 0.217 739 G HA3 -0.214 3.768 3.960 0.038 0.000 0.217 739 G C 1.831 176.712 174.900 -0.032 0.000 1.158 739 G CA 1.125 46.221 45.100 -0.007 0.000 0.771 739 G HN 0.505 nan 8.290 nan 0.000 0.545 740 S N 0.866 116.538 115.700 -0.046 0.000 2.402 740 S HA 0.056 4.548 4.470 0.038 0.000 0.229 740 S C 2.719 177.259 174.600 -0.101 0.000 1.021 740 S CA 1.035 59.132 58.200 -0.171 0.000 0.974 740 S CB -0.214 62.743 63.200 -0.404 0.000 0.800 740 S HN 0.572 nan 8.310 nan 0.000 0.484 741 A N 1.624 124.479 122.820 0.058 0.000 1.898 741 A HA -0.019 4.323 4.320 0.038 0.000 0.216 741 A C 2.050 179.649 177.584 0.025 0.000 1.181 741 A CA 1.180 53.275 52.037 0.096 0.000 0.620 741 A CB -0.451 18.627 19.000 0.130 0.000 0.819 741 A HN 0.342 nan 8.150 nan 0.000 0.442 742 M N -0.158 119.447 119.600 0.008 0.000 2.159 742 M HA -0.057 4.446 4.480 0.038 0.000 0.263 742 M C 2.302 178.588 176.300 -0.023 0.000 1.063 742 M CA 1.398 56.695 55.300 -0.005 0.000 1.110 742 M CB -1.547 31.048 32.600 -0.007 0.000 1.374 742 M HN 0.466 nan 8.290 nan 0.000 0.411 743 A N -0.712 122.081 122.820 -0.045 0.000 2.167 743 A HA 0.356 4.699 4.320 0.038 0.000 0.214 743 A C 1.558 179.100 177.584 -0.069 0.000 1.151 743 A CA 0.978 52.977 52.037 -0.064 0.000 0.735 743 A CB -0.841 18.104 19.000 -0.091 0.000 0.802 743 A HN 0.664 nan 8.150 nan 0.000 0.467 744 G N -0.311 108.454 108.800 -0.059 0.000 2.248 744 G HA2 -0.162 3.821 3.960 0.038 0.000 0.263 744 G HA3 -0.162 3.821 3.960 0.038 0.000 0.263 744 G C 0.180 175.021 174.900 -0.098 0.000 1.082 744 G CA 0.548 45.616 45.100 -0.053 0.000 0.863 744 G HN 1.072 nan 8.290 nan 0.000 0.495 745 S N -0.532 115.066 115.700 -0.169 0.000 2.562 745 S HA 0.727 5.219 4.470 0.038 0.000 0.275 745 S C 0.448 174.883 174.600 -0.276 0.000 1.281 745 S CA -0.759 57.264 58.200 -0.295 0.000 1.045 745 S CB 0.393 63.270 63.200 -0.538 0.000 0.962 745 S HN 0.410 nan 8.310 nan 0.000 0.503 746 I N 4.264 124.662 120.570 -0.287 0.000 2.420 746 I HA 0.399 4.591 4.170 0.038 0.000 0.282 746 I C 1.244 177.017 176.117 -0.573 0.000 1.019 746 I CA 0.167 61.290 61.300 -0.295 0.000 1.130 746 I CB 0.243 38.144 38.000 -0.165 0.000 1.262 746 I HN 1.030 nan 8.210 nan 0.000 0.454 747 G N 4.922 113.121 108.800 -1.002 0.000 2.195 747 G HA2 -0.212 3.771 3.960 0.038 0.000 0.246 747 G HA3 -0.212 3.771 3.960 0.038 0.000 0.246 747 G C 0.835 175.284 174.900 -0.751 0.000 0.984 747 G CA -0.010 44.241 45.100 -1.416 0.000 0.633 747 G HN 0.896 nan 8.290 nan 0.000 0.525 748 G N -0.002 108.363 108.800 -0.724 0.000 4.084 748 G HA2 0.480 4.463 3.960 0.038 0.000 0.293 748 G HA3 0.480 4.463 3.960 0.038 0.000 0.293 748 G C 0.078 174.614 174.900 -0.607 0.000 1.303 748 G CA -0.447 44.338 45.100 -0.525 0.000 1.289 748 G HN 0.398 nan 8.290 nan 0.000 0.609 749 Y N 1.586 121.785 120.300 -0.168 0.000 2.903 749 Y HA 0.252 4.824 4.550 0.038 0.000 0.387 749 Y C 0.697 176.595 175.900 -0.004 0.000 1.189 749 Y CA -0.919 57.145 58.100 -0.059 0.000 1.856 749 Y CB -0.431 38.025 38.460 -0.007 0.000 1.917 749 Y HN 0.586 nan 8.280 nan 0.000 0.448 750 N N -1.912 116.796 118.700 0.014 0.000 2.927 750 N HA 0.651 5.413 4.740 0.038 0.000 0.248 750 N C 0.023 175.543 175.510 0.016 0.000 1.443 750 N CA -0.517 52.559 53.050 0.044 0.000 0.870 750 N CB 0.725 39.245 38.487 0.055 0.000 1.444 750 N HN -0.036 nan 8.380 nan 0.000 0.519 751 A N -0.240 122.610 122.820 0.050 0.000 1.862 751 A HA 0.077 4.420 4.320 0.038 0.000 0.211 751 A C 0.829 178.478 177.584 0.108 0.000 1.220 751 A CA 1.563 53.621 52.037 0.036 0.000 0.616 751 A CB -0.955 18.043 19.000 -0.003 0.000 0.878 751 A HN 0.974 nan 8.150 nan 0.000 0.453 752 H N -4.564 114.491 119.070 -0.025 0.000 3.237 752 H HA 0.662 5.241 4.556 0.038 0.000 0.224 752 H C 0.831 176.139 175.328 -0.033 0.000 1.370 752 H CA 0.082 56.112 56.048 -0.030 0.000 1.112 752 H CB -0.082 29.669 29.762 -0.018 0.000 2.482 752 H HN 0.280 nan 8.280 nan 0.000 0.561 753 A N 1.386 124.198 122.820 -0.013 0.000 1.927 753 A HA -0.204 4.139 4.320 0.038 0.000 0.220 753 A C 2.597 180.093 177.584 -0.147 0.000 1.185 753 A CA 2.155 54.137 52.037 -0.091 0.000 0.639 753 A CB -0.972 18.008 19.000 -0.033 0.000 0.820 753 A HN 0.757 nan 8.150 nan 0.000 0.451 754 A N -0.078 122.676 122.820 -0.109 0.000 1.986 754 A HA -0.243 4.099 4.320 0.038 0.000 0.220 754 A C 1.945 179.440 177.584 -0.149 0.000 1.171 754 A CA 1.945 53.905 52.037 -0.128 0.000 0.640 754 A CB -0.641 18.308 19.000 -0.084 0.000 0.811 754 A HN 0.577 nan 8.150 nan 0.000 0.451 755 N N 0.107 118.710 118.700 -0.162 0.000 2.142 755 N HA -0.101 4.662 4.740 0.038 0.000 0.186 755 N C 1.599 176.995 175.510 -0.190 0.000 1.023 755 N CA 1.457 54.412 53.050 -0.158 0.000 0.852 755 N CB -0.317 38.073 38.487 -0.162 0.000 0.998 755 N HN 0.402 nan 8.380 nan 0.000 0.424 756 I N 0.607 121.019 120.570 -0.264 0.000 2.202 756 I HA -0.145 4.047 4.170 0.038 0.000 0.242 756 I C 2.266 178.285 176.117 -0.162 0.000 1.091 756 I CA 0.704 61.887 61.300 -0.195 0.000 1.368 756 I CB -1.212 36.670 38.000 -0.198 0.000 1.058 756 I HN -0.109 nan 8.210 nan 0.000 0.410 757 V N 1.031 120.808 119.914 -0.228 0.000 2.287 757 V HA -0.297 3.846 4.120 0.038 0.000 0.248 757 V C 2.616 178.453 176.094 -0.429 0.000 1.053 757 V CA 2.463 64.529 62.300 -0.391 0.000 1.027 757 V CB -1.120 30.402 31.823 -0.501 0.000 0.646 757 V HN 0.441 nan 8.190 nan 0.000 0.447 758 T N 0.323 114.708 114.554 -0.282 0.000 2.708 758 T HA -0.173 4.200 4.350 0.038 0.000 0.266 758 T C 2.030 176.715 174.700 -0.024 0.000 1.037 758 T CA 1.666 63.678 62.100 -0.146 0.000 1.146 758 T CB -0.460 68.352 68.868 -0.094 0.000 0.865 758 T HN 0.578 nan 8.240 nan 0.000 0.435 759 A N 0.916 123.716 122.820 -0.035 0.000 1.930 759 A HA 0.033 4.376 4.320 0.038 0.000 0.217 759 A C 2.286 179.896 177.584 0.043 0.000 1.175 759 A CA 1.083 53.122 52.037 0.004 0.000 0.627 759 A CB -0.688 18.303 19.000 -0.016 0.000 0.815 759 A HN 0.528 nan 8.150 nan 0.000 0.443 760 I N -2.008 118.597 120.570 0.059 0.000 2.353 760 I HA -0.201 3.992 4.170 0.038 0.000 0.248 760 I C 2.296 178.537 176.117 0.207 0.000 1.119 760 I CA 0.975 62.341 61.300 0.109 0.000 1.417 760 I CB -0.363 37.705 38.000 0.113 0.000 1.078 760 I HN 0.308 nan 8.210 nan 0.000 0.421 761 Y N 0.947 121.232 120.300 -0.025 0.000 2.145 761 Y HA -0.197 4.375 4.550 0.037 0.000 0.286 761 Y C 2.442 178.335 175.900 -0.012 0.000 1.145 761 Y CA 1.166 59.255 58.100 -0.019 0.000 1.148 761 Y CB -0.666 37.785 38.460 -0.015 0.000 0.981 761 Y HN 0.088 nan 8.280 nan 0.000 0.507 762 I N -0.832 119.836 120.570 0.163 0.000 2.315 762 I HA -0.279 3.914 4.170 0.038 0.000 0.248 762 I C 2.510 178.659 176.117 0.052 0.000 1.117 762 I CA 1.116 62.468 61.300 0.086 0.000 1.404 762 I CB -0.562 37.477 38.000 0.066 0.000 1.071 762 I HN 0.118 nan 8.210 nan 0.000 0.419 763 A N -0.412 122.439 122.820 0.052 0.000 1.930 763 A HA -0.191 4.152 4.320 0.038 0.000 0.217 763 A C 2.042 179.634 177.584 0.013 0.000 1.175 763 A CA 1.443 53.497 52.037 0.029 0.000 0.627 763 A CB -0.859 18.158 19.000 0.028 0.000 0.815 763 A HN 0.570 nan 8.150 nan 0.000 0.443 764 C N -0.823 118.481 119.300 0.006 0.000 2.688 764 C HA 0.509 4.992 4.460 0.038 0.000 0.297 764 C C 1.757 176.712 174.990 -0.058 0.000 1.308 764 C CA -0.171 58.830 59.018 -0.029 0.000 1.726 764 C CB -1.152 26.562 27.740 -0.043 0.000 1.982 764 C HN 1.043 nan 8.230 nan 0.000 0.604 765 G N 1.256 110.032 108.800 -0.039 0.000 2.160 765 G HA2 -0.194 3.789 3.960 0.038 0.000 0.251 765 G HA3 -0.194 3.789 3.960 0.038 0.000 0.251 765 G C 0.074 174.917 174.900 -0.095 0.000 1.008 765 G CA 0.123 45.193 45.100 -0.050 0.000 0.724 765 G HN 0.524 nan 8.290 nan 0.000 0.514 766 Q N 0.046 119.752 119.800 -0.156 0.000 2.308 766 Q HA 0.353 4.716 4.340 0.038 0.000 0.207 766 Q C -0.044 175.884 176.000 -0.121 0.000 1.035 766 Q CA -0.498 55.127 55.803 -0.296 0.000 1.008 766 Q CB 0.499 28.728 28.738 -0.847 0.000 1.168 766 Q HN 0.316 nan 8.270 nan 0.000 0.565 767 D N 0.050 120.394 120.400 -0.093 0.000 2.422 767 D HA 0.247 4.910 4.640 0.038 0.000 0.227 767 D C 0.387 176.794 176.300 0.177 0.000 1.190 767 D CA -0.123 53.899 54.000 0.037 0.000 0.905 767 D CB 0.783 41.599 40.800 0.027 0.000 1.034 767 D HN 0.514 nan 8.370 nan 0.000 0.507 768 A N 3.765 126.686 122.820 0.169 0.000 2.024 768 A HA -0.111 4.232 4.320 0.038 0.000 0.220 768 A C 2.072 179.728 177.584 0.120 0.000 1.164 768 A CA 1.669 53.821 52.037 0.192 0.000 0.643 768 A CB -0.250 18.820 19.000 0.116 0.000 0.806 768 A HN 0.611 nan 8.150 nan 0.000 0.451 769 A N -0.764 122.111 122.820 0.092 0.000 2.067 769 A HA -0.146 4.197 4.320 0.038 0.000 0.219 769 A C 1.892 179.516 177.584 0.068 0.000 1.158 769 A CA 1.294 53.367 52.037 0.060 0.000 0.661 769 A CB -0.411 18.617 19.000 0.047 0.000 0.801 769 A HN 0.665 nan 8.150 nan 0.000 0.452 770 Q N -0.537 119.334 119.800 0.118 0.000 2.466 770 Q HA -0.074 4.288 4.340 0.038 0.000 0.210 770 Q C 1.388 177.440 176.000 0.087 0.000 0.961 770 Q CA 0.450 56.330 55.803 0.128 0.000 0.953 770 Q CB -0.242 28.606 28.738 0.182 0.000 1.011 770 Q HN 0.741 nan 8.270 nan 0.000 0.516 771 N N 0.204 118.912 118.700 0.014 0.000 2.289 771 N HA -0.143 4.620 4.740 0.038 0.000 0.184 771 N C 1.376 176.849 175.510 -0.061 0.000 1.016 771 N CA 0.778 53.758 53.050 -0.116 0.000 0.872 771 N CB 0.050 38.459 38.487 -0.131 0.000 0.973 771 N HN 0.009 nan 8.380 nan 0.000 0.433 772 V N -0.288 119.615 119.914 -0.018 0.000 2.231 772 V HA -0.216 3.927 4.120 0.038 0.000 0.250 772 V C 2.220 178.310 176.094 -0.007 0.000 1.058 772 V CA 2.245 64.537 62.300 -0.014 0.000 1.022 772 V CB -1.156 30.668 31.823 0.002 0.000 0.640 772 V HN 0.588 nan 8.190 nan 0.000 0.445 773 G N -2.058 106.755 108.800 0.021 0.000 2.656 773 G HA2 -0.071 3.912 3.960 0.038 0.000 0.211 773 G HA3 -0.071 3.912 3.960 0.038 0.000 0.211 773 G C 1.692 176.625 174.900 0.055 0.000 1.137 773 G CA 0.708 45.835 45.100 0.044 0.000 0.802 773 G HN 0.473 nan 8.290 nan 0.000 0.527 774 S N 1.139 116.862 115.700 0.038 0.000 2.419 774 S HA -0.074 4.419 4.470 0.038 0.000 0.233 774 S C 2.499 177.086 174.600 -0.022 0.000 1.016 774 S CA 1.156 59.375 58.200 0.031 0.000 0.974 774 S CB -0.079 63.142 63.200 0.036 0.000 0.786 774 S HN 0.308 nan 8.310 nan 0.000 0.492 775 S N 1.748 117.414 115.700 -0.056 0.000 2.515 775 S HA 0.085 4.577 4.470 0.038 0.000 0.231 775 S C 0.497 175.100 174.600 0.006 0.000 0.987 775 S CA -0.055 58.109 58.200 -0.060 0.000 0.936 775 S CB -0.282 62.867 63.200 -0.086 0.000 0.766 775 S HN 0.460 nan 8.310 nan 0.000 0.528 776 N N 1.661 120.398 118.700 0.062 0.000 2.294 776 N HA 0.044 4.807 4.740 0.038 0.000 0.263 776 N C -0.469 175.196 175.510 0.258 0.000 1.281 776 N CA 0.435 53.579 53.050 0.157 0.000 0.846 776 N CB 0.193 38.886 38.487 0.342 0.000 1.061 776 N HN 0.293 nan 8.380 nan 0.000 0.478 777 C N 3.558 123.020 119.300 0.270 0.000 3.181 777 C HA 0.589 5.072 4.460 0.038 0.000 0.362 777 C C -1.033 174.166 174.990 0.348 0.000 1.125 777 C CA -0.998 58.200 59.018 0.300 0.000 1.265 777 C CB 0.553 28.375 27.740 0.136 0.000 1.632 777 C HN 0.758 nan 8.230 nan 0.000 0.525 778 I N 4.625 125.429 120.570 0.389 0.000 2.418 778 I HA 0.541 4.734 4.170 0.038 0.000 0.287 778 I C -0.235 175.998 176.117 0.193 0.000 1.008 778 I CA 0.340 61.852 61.300 0.352 0.000 1.104 778 I CB 1.814 40.063 38.000 0.414 0.000 1.264 778 I HN 0.770 nan 8.210 nan 0.000 0.438 779 T N 8.200 122.846 114.554 0.154 0.000 2.767 779 T HA 0.560 4.933 4.350 0.038 0.000 0.284 779 T C -0.355 174.394 174.700 0.082 0.000 0.973 779 T CA -0.344 61.810 62.100 0.091 0.000 0.996 779 T CB 0.847 69.759 68.868 0.073 0.000 0.927 779 T HN 0.358 nan 8.240 nan 0.000 0.456 780 L N 3.732 124.988 121.223 0.055 0.000 2.354 780 L HA 0.695 5.058 4.340 0.038 0.000 0.269 780 L C -0.422 176.475 176.870 0.045 0.000 1.005 780 L CA -0.884 53.996 54.840 0.066 0.000 0.819 780 L CB 2.028 44.144 42.059 0.096 0.000 1.311 780 L HN 0.435 nan 8.230 nan 0.000 0.423 781 M N 2.836 122.478 119.600 0.071 0.000 2.446 781 M HA 0.466 4.969 4.480 0.038 0.000 0.294 781 M C -1.183 175.190 176.300 0.122 0.000 1.158 781 M CA -0.491 54.855 55.300 0.076 0.000 0.899 781 M CB 3.001 35.625 32.600 0.039 0.000 1.687 781 M HN 0.640 nan 8.290 nan 0.000 0.455 782 E N 1.462 121.766 120.200 0.174 0.000 2.412 782 E HA 0.791 5.163 4.350 0.038 0.000 0.279 782 E C -1.585 175.091 176.600 0.125 0.000 0.984 782 E CA -1.209 55.274 56.400 0.138 0.000 0.788 782 E CB 1.713 31.490 29.700 0.129 0.000 1.277 782 E HN 0.689 nan 8.360 nan 0.000 0.455 783 A N 1.240 124.104 122.820 0.072 0.000 2.425 783 A HA 0.538 4.880 4.320 0.038 0.000 0.249 783 A C -0.067 177.548 177.584 0.050 0.000 1.084 783 A CA 0.194 52.265 52.037 0.057 0.000 0.781 783 A CB 0.922 19.942 19.000 0.033 0.000 1.019 783 A HN 0.500 nan 8.150 nan 0.000 0.490 784 S N 0.138 115.871 115.700 0.055 0.000 2.720 784 S HA 0.831 5.324 4.470 0.038 0.000 0.287 784 S C -0.049 174.569 174.600 0.030 0.000 1.168 784 S CA 0.719 58.942 58.200 0.038 0.000 0.832 784 S CB 1.134 64.382 63.200 0.079 0.000 1.166 784 S HN 2.784 nan 8.310 nan 0.000 0.493 785 G N 2.026 110.837 108.800 0.019 0.000 2.757 785 G HA2 -0.103 3.880 3.960 0.038 0.000 0.638 785 G HA3 -0.103 3.880 3.960 0.038 0.000 0.638 785 G C -2.267 172.638 174.900 0.009 0.000 1.344 785 G CA -0.227 44.883 45.100 0.017 0.000 0.855 785 G HN 0.603 nan 8.290 nan 0.000 0.537 786 P HA -0.076 nan 4.420 nan 0.000 0.216 786 P C 1.747 179.050 177.300 0.005 0.000 1.154 786 P CA 2.985 66.088 63.100 0.005 0.000 0.865 786 P CB -0.042 31.662 31.700 0.006 0.000 0.789 787 T N -5.995 108.564 114.554 0.008 0.000 3.228 787 T HA 0.223 4.596 4.350 0.038 0.000 0.278 787 T C 0.345 175.050 174.700 0.009 0.000 1.014 787 T CA -0.559 61.545 62.100 0.007 0.000 0.904 787 T CB -0.940 67.932 68.868 0.008 0.000 1.110 787 T HN -0.073 nan 8.240 nan 0.000 0.541 788 N N 1.942 120.648 118.700 0.010 0.000 2.727 788 N HA -0.155 4.607 4.740 0.038 0.000 0.249 788 N C 0.273 175.795 175.510 0.019 0.000 1.048 788 N CA 1.051 54.109 53.050 0.014 0.000 0.714 788 N CB -0.918 37.575 38.487 0.010 0.000 0.959 788 N HN 0.753 nan 8.380 nan 0.000 0.544 789 E N -0.881 119.331 120.200 0.020 0.000 2.526 789 E HA 0.065 4.438 4.350 0.038 0.000 0.208 789 E C -0.408 176.208 176.600 0.027 0.000 0.997 789 E CA -0.223 56.189 56.400 0.021 0.000 0.961 789 E CB 0.509 30.219 29.700 0.016 0.000 1.030 789 E HN 0.279 nan 8.360 nan 0.000 0.483 790 D N 0.876 121.296 120.400 0.034 0.000 2.294 790 D HA 0.207 4.870 4.640 0.038 0.000 0.250 790 D C -0.564 175.772 176.300 0.060 0.000 1.058 790 D CA -0.483 53.543 54.000 0.043 0.000 0.950 790 D CB 1.879 42.707 40.800 0.047 0.000 1.158 790 D HN -0.061 nan 8.370 nan 0.000 0.453 791 L N 2.258 123.517 121.223 0.061 0.000 2.280 791 L HA 0.257 4.619 4.340 0.038 0.000 0.287 791 L C -1.292 175.637 176.870 0.098 0.000 1.023 791 L CA -0.694 54.188 54.840 0.069 0.000 0.819 791 L CB 0.595 42.674 42.059 0.034 0.000 1.212 791 L HN 0.245 nan 8.230 nan 0.000 0.420 792 Y N 6.166 126.474 120.300 0.014 0.000 2.313 792 Y HA 0.624 5.196 4.550 0.038 0.000 0.332 792 Y C -0.808 175.103 175.900 0.019 0.000 1.071 792 Y CA -0.564 57.545 58.100 0.015 0.000 1.169 792 Y CB 1.092 39.559 38.460 0.012 0.000 1.192 792 Y HN 0.654 nan 8.280 nan 0.000 0.487 793 I N 5.888 126.026 120.570 -0.721 0.000 2.647 793 I HA 0.612 4.805 4.170 0.038 0.000 0.295 793 I C -1.448 174.263 176.117 -0.677 0.000 1.078 793 I CA -0.385 60.607 61.300 -0.514 0.000 1.048 793 I CB 1.722 39.590 38.000 -0.219 0.000 1.239 793 I HN 0.772 nan 8.210 nan 0.000 0.421 794 S N 5.823 121.303 115.700 -0.367 0.000 2.546 794 S HA 0.710 5.203 4.470 0.038 0.000 0.274 794 S C -1.329 173.236 174.600 -0.057 0.000 1.121 794 S CA -0.643 57.437 58.200 -0.199 0.000 0.887 794 S CB 1.567 64.727 63.200 -0.067 0.000 1.094 794 S HN 0.701 nan 8.310 nan 0.000 0.474 795 C N 2.246 121.533 119.300 -0.023 0.000 2.431 795 C HA 0.826 5.309 4.460 0.038 0.000 0.321 795 C C -0.203 174.807 174.990 0.033 0.000 1.202 795 C CA -0.332 58.699 59.018 0.021 0.000 1.398 795 C CB 1.216 28.965 27.740 0.016 0.000 2.047 795 C HN 0.978 nan 8.230 nan 0.000 0.465 796 T N 4.832 119.423 114.554 0.062 0.000 2.809 796 T HA 0.554 4.927 4.350 0.038 0.000 0.284 796 T C -0.454 174.292 174.700 0.076 0.000 0.992 796 T CA -0.258 61.867 62.100 0.041 0.000 0.957 796 T CB 0.855 69.727 68.868 0.007 0.000 0.942 796 T HN 0.562 nan 8.240 nan 0.000 0.439 797 M N 5.277 124.908 119.600 0.051 0.000 2.022 797 M HA 0.272 4.775 4.480 0.038 0.000 0.298 797 M C -1.867 174.455 176.300 0.037 0.000 0.909 797 M CA -2.102 53.248 55.300 0.083 0.000 0.914 797 M CB 2.586 35.228 32.600 0.069 0.000 1.486 797 M HN 0.284 nan 8.290 nan 0.000 0.415 798 P HA -0.007 nan 4.420 nan 0.000 0.236 798 P C 0.073 177.385 177.300 0.020 0.000 1.177 798 P CA 0.720 63.795 63.100 -0.042 0.000 0.773 798 P CB 0.295 31.884 31.700 -0.186 0.000 0.878 799 S N -0.821 114.926 115.700 0.077 0.000 2.399 799 S HA 0.372 4.864 4.470 0.038 0.000 0.198 799 S C -0.095 174.560 174.600 0.092 0.000 1.294 799 S CA -0.681 57.569 58.200 0.083 0.000 1.237 799 S CB -1.093 62.172 63.200 0.108 0.000 1.286 799 S HN -0.076 nan 8.310 nan 0.000 0.404 800 I N 2.262 122.883 120.570 0.085 0.000 2.363 800 I HA 0.197 4.390 4.170 0.038 0.000 0.292 800 I C 0.102 176.292 176.117 0.121 0.000 1.075 800 I CA -0.011 61.360 61.300 0.118 0.000 1.333 800 I CB 0.578 38.640 38.000 0.104 0.000 1.415 800 I HN 0.406 nan 8.210 nan 0.000 0.502 801 E N 7.549 127.848 120.200 0.164 0.000 2.046 801 E HA 0.606 4.979 4.350 0.038 0.000 0.279 801 E C -0.671 175.963 176.600 0.056 0.000 0.989 801 E CA -0.156 56.309 56.400 0.109 0.000 0.798 801 E CB 1.720 31.491 29.700 0.118 0.000 1.086 801 E HN 0.477 nan 8.360 nan 0.000 0.399 802 I N 1.487 122.043 120.570 -0.023 0.000 3.093 802 I HA 0.704 4.897 4.170 0.038 0.000 0.308 802 I C -0.846 175.203 176.117 -0.114 0.000 1.303 802 I CA -0.566 60.649 61.300 -0.141 0.000 0.975 802 I CB 2.243 40.181 38.000 -0.104 0.000 1.286 802 I HN 0.590 nan 8.210 nan 0.000 0.459 803 G N 0.447 109.155 108.800 -0.153 0.000 2.646 803 G HA2 0.444 4.427 3.960 0.038 0.000 0.291 803 G HA3 0.444 4.427 3.960 0.038 0.000 0.291 803 G C -0.489 174.338 174.900 -0.121 0.000 1.445 803 G CA 0.274 45.305 45.100 -0.115 0.000 0.814 803 G HN 0.609 nan 8.290 nan 0.000 0.495 804 T N -2.846 111.647 114.554 -0.102 0.000 3.091 804 T HA 0.509 4.881 4.350 0.038 0.000 0.277 804 T C -0.015 174.629 174.700 -0.092 0.000 0.996 804 T CA -0.013 62.031 62.100 -0.092 0.000 0.897 804 T CB 0.328 69.151 68.868 -0.075 0.000 1.109 804 T HN 0.665 nan 8.240 nan 0.000 0.534 805 V N 0.673 120.524 119.914 -0.106 0.000 2.925 805 V HA 0.832 4.975 4.120 0.038 0.000 0.311 805 V C 0.619 176.654 176.094 -0.099 0.000 1.104 805 V CA 0.060 62.294 62.300 -0.110 0.000 0.954 805 V CB 1.129 32.857 31.823 -0.158 0.000 1.022 805 V HN 0.897 nan 8.190 nan 0.000 0.427 806 G N 2.271 111.022 108.800 -0.082 0.000 2.746 806 G HA2 0.427 4.410 3.960 0.038 0.000 0.685 806 G HA3 0.427 4.410 3.960 0.038 0.000 0.685 806 G C 0.547 175.413 174.900 -0.056 0.000 1.350 806 G CA -0.141 44.920 45.100 -0.065 0.000 0.837 806 G HN 2.394 nan 8.290 nan 0.000 0.564 807 G N -0.221 108.555 108.800 -0.041 0.000 2.614 807 G HA2 0.136 4.119 3.960 0.038 0.000 0.303 807 G HA3 0.136 4.119 3.960 0.038 0.000 0.303 807 G C 2.005 176.887 174.900 -0.030 0.000 1.270 807 G CA 2.084 47.165 45.100 -0.033 0.000 0.988 807 G HN 2.531 nan 8.290 nan 0.000 0.551 808 G N -0.648 108.134 108.800 -0.030 0.000 2.498 808 G HA2 0.128 4.111 3.960 0.038 0.000 0.219 808 G HA3 0.128 4.111 3.960 0.038 0.000 0.219 808 G C 1.849 176.729 174.900 -0.033 0.000 1.119 808 G CA 2.282 47.369 45.100 -0.021 0.000 0.766 808 G HN 1.953 nan 8.290 nan 0.000 0.552 809 T N -1.947 112.576 114.554 -0.051 0.000 3.163 809 T HA 0.026 4.399 4.350 0.038 0.000 0.260 809 T C 1.780 176.450 174.700 -0.050 0.000 1.156 809 T CA 0.680 62.746 62.100 -0.056 0.000 1.072 809 T CB -0.221 68.604 68.868 -0.073 0.000 0.937 809 T HN 0.151 nan 8.240 nan 0.000 0.528 810 N N 0.760 119.434 118.700 -0.044 0.000 2.463 810 N HA 0.196 4.959 4.740 0.038 0.000 0.181 810 N C 0.270 175.750 175.510 -0.049 0.000 1.078 810 N CA 0.198 53.221 53.050 -0.044 0.000 0.902 810 N CB 0.053 38.518 38.487 -0.037 0.000 0.970 810 N HN 0.507 nan 8.380 nan 0.000 0.451 811 L N 0.954 122.151 121.223 -0.042 0.000 2.357 811 L HA 0.254 4.617 4.340 0.038 0.000 0.273 811 L C 1.818 178.650 176.870 -0.064 0.000 1.080 811 L CA -0.491 54.317 54.840 -0.053 0.000 0.803 811 L CB 1.334 43.390 42.059 -0.006 0.000 1.174 811 L HN -0.126 nan 8.230 nan 0.000 0.443 812 L N 1.999 123.162 121.223 -0.101 0.000 2.017 812 L HA -0.120 4.243 4.340 0.038 0.000 0.208 812 L C -0.453 176.378 176.870 -0.064 0.000 1.073 812 L CA 1.450 56.235 54.840 -0.092 0.000 0.745 812 L CB -1.537 40.445 42.059 -0.129 0.000 0.894 812 L HN 0.581 nan 8.230 nan 0.000 0.432 813 P HA -0.169 nan 4.420 nan 0.000 0.217 813 P C 1.389 178.677 177.300 -0.021 0.000 1.150 813 P CA 1.030 64.112 63.100 -0.031 0.000 0.832 813 P CB -0.079 31.614 31.700 -0.012 0.000 0.787 814 Q N -0.176 119.614 119.800 -0.017 0.000 2.230 814 Q HA -0.141 4.222 4.340 0.038 0.000 0.202 814 Q C 1.917 177.900 176.000 -0.027 0.000 0.963 814 Q CA 1.341 57.133 55.803 -0.018 0.000 0.866 814 Q CB -1.163 27.565 28.738 -0.016 0.000 0.931 814 Q HN 0.446 nan 8.270 nan 0.000 0.452 815 Q N 0.618 120.398 119.800 -0.034 0.000 2.167 815 Q HA 0.021 4.383 4.340 0.038 0.000 0.202 815 Q C 2.122 178.107 176.000 -0.026 0.000 0.970 815 Q CA 1.215 56.997 55.803 -0.034 0.000 0.855 815 Q CB -0.153 28.561 28.738 -0.040 0.000 0.911 815 Q HN 0.511 nan 8.270 nan 0.000 0.438 816 A N 0.316 123.121 122.820 -0.024 0.000 1.902 816 A HA -0.203 4.140 4.320 0.038 0.000 0.217 816 A C 2.283 179.863 177.584 -0.007 0.000 1.181 816 A CA 1.316 53.343 52.037 -0.016 0.000 0.623 816 A CB -0.919 18.070 19.000 -0.018 0.000 0.818 816 A HN 0.477 nan 8.150 nan 0.000 0.443 817 C N -0.913 118.383 119.300 -0.007 0.000 2.440 817 C HA 0.014 4.497 4.460 0.038 0.000 0.278 817 C C 2.622 177.612 174.990 -0.001 0.000 1.295 817 C CA 0.877 59.895 59.018 -0.000 0.000 1.738 817 C CB -1.458 26.282 27.740 0.000 0.000 1.987 817 C HN 0.622 nan 8.230 nan 0.000 0.492 818 L N 0.137 121.352 121.223 -0.012 0.000 2.141 818 L HA -0.201 4.162 4.340 0.038 0.000 0.209 818 L C 2.690 179.560 176.870 0.001 0.000 1.094 818 L CA 1.443 56.273 54.840 -0.016 0.000 0.763 818 L CB -0.617 41.423 42.059 -0.032 0.000 0.908 818 L HN 0.443 nan 8.230 nan 0.000 0.437 819 Q N -0.798 119.003 119.800 0.002 0.000 2.230 819 Q HA -0.144 4.219 4.340 0.038 0.000 0.202 819 Q C 2.305 178.322 176.000 0.028 0.000 0.963 819 Q CA 1.141 56.951 55.803 0.012 0.000 0.866 819 Q CB -0.038 28.701 28.738 0.002 0.000 0.931 819 Q HN 0.518 nan 8.270 nan 0.000 0.452 820 M N -0.069 119.549 119.600 0.029 0.000 2.213 820 M HA -0.162 4.341 4.480 0.038 0.000 0.263 820 M C 1.506 177.858 176.300 0.086 0.000 1.062 820 M CA 1.314 56.641 55.300 0.045 0.000 1.105 820 M CB 0.055 32.678 32.600 0.039 0.000 1.385 820 M HN 0.228 nan 8.290 nan 0.000 0.417 821 L N -1.122 120.155 121.223 0.089 0.000 2.567 821 L HA 0.209 4.572 4.340 0.038 0.000 0.225 821 L C 1.204 178.182 176.870 0.180 0.000 1.119 821 L CA 0.088 55.021 54.840 0.156 0.000 0.871 821 L CB -0.263 41.818 42.059 0.037 0.000 1.036 821 L HN 0.546 nan 8.230 nan 0.000 0.459 822 G N 1.091 109.953 108.800 0.105 0.000 2.198 822 G HA2 -0.256 3.726 3.960 0.038 0.000 0.257 822 G HA3 -0.256 3.726 3.960 0.038 0.000 0.257 822 G C 0.549 175.489 174.900 0.067 0.000 1.042 822 G CA 0.431 45.584 45.100 0.089 0.000 0.791 822 G HN 0.379 nan 8.290 nan 0.000 0.502 823 V N -3.538 116.396 119.914 0.034 0.000 3.276 823 V HA 0.475 4.618 4.120 0.038 0.000 0.319 823 V C 0.655 176.740 176.094 -0.015 0.000 1.476 823 V CA 0.381 62.685 62.300 0.007 0.000 1.097 823 V CB 0.809 32.621 31.823 -0.018 0.000 0.988 823 V HN 0.439 nan 8.190 nan 0.000 0.473 824 Q N 2.003 121.796 119.800 -0.012 0.000 2.337 824 Q HA 0.461 4.824 4.340 0.038 0.000 0.270 824 Q C 0.801 176.782 176.000 -0.031 0.000 1.002 824 Q CA 1.845 57.633 55.803 -0.025 0.000 0.888 824 Q CB 0.992 29.717 28.738 -0.021 0.000 1.222 824 Q HN 1.156 nan 8.270 nan 0.000 0.400 825 G N 2.634 111.407 108.800 -0.046 0.000 2.645 825 G HA2 -0.209 3.774 3.960 0.038 0.000 0.239 825 G HA3 -0.209 3.774 3.960 0.038 0.000 0.239 825 G C -0.619 174.245 174.900 -0.061 0.000 1.331 825 G CA -0.235 44.833 45.100 -0.054 0.000 0.890 825 G HN 1.052 nan 8.290 nan 0.000 0.572 826 A N -1.232 121.550 122.820 -0.065 0.000 2.388 826 A HA 0.513 4.855 4.320 0.038 0.000 0.257 826 A C 0.824 178.395 177.584 -0.023 0.000 1.095 826 A CA 0.770 52.766 52.037 -0.069 0.000 0.791 826 A CB 0.730 19.682 19.000 -0.079 0.000 1.029 826 A HN 2.282 nan 8.150 nan 0.000 0.489 827 C N 4.829 124.123 119.300 -0.010 0.000 2.158 827 C HA 0.332 4.814 4.460 0.038 0.000 0.350 827 C C 1.702 176.718 174.990 0.043 0.000 1.064 827 C CA -0.712 58.316 59.018 0.017 0.000 1.507 827 C CB -1.771 25.981 27.740 0.021 0.000 1.934 827 C HN 0.998 nan 8.230 nan 0.000 0.479 828 K N 1.990 122.416 120.400 0.045 0.000 2.074 828 K HA -0.177 4.166 4.320 0.038 0.000 0.209 828 K C 0.820 177.464 176.600 0.072 0.000 1.048 828 K CA 2.072 58.400 56.287 0.067 0.000 0.926 828 K CB -0.112 32.418 32.500 0.050 0.000 0.713 828 K HN 0.544 nan 8.250 nan 0.000 0.444 829 D N 0.370 120.802 120.400 0.053 0.000 2.317 829 D HA -0.033 4.630 4.640 0.038 0.000 0.211 829 D C -0.102 176.230 176.300 0.053 0.000 0.966 829 D CA 0.770 54.798 54.000 0.047 0.000 0.876 829 D CB 0.001 40.822 40.800 0.035 0.000 0.927 829 D HN 0.217 nan 8.370 nan 0.000 0.519 830 N N -0.095 118.642 118.700 0.062 0.000 2.946 830 N HA 0.143 4.905 4.740 0.038 0.000 0.213 830 N C -2.973 172.584 175.510 0.078 0.000 1.440 830 N CA -1.213 51.876 53.050 0.065 0.000 0.745 830 N CB 0.985 39.500 38.487 0.047 0.000 1.471 830 N HN -0.293 nan 8.380 nan 0.000 0.569 831 P HA 0.186 nan 4.420 nan 0.000 0.260 831 P C 0.865 178.220 177.300 0.091 0.000 1.172 831 P CA 1.152 64.334 63.100 0.136 0.000 0.760 831 P CB 0.547 32.446 31.700 0.332 0.000 0.773 832 G N 2.863 111.686 108.800 0.037 0.000 2.278 832 G HA2 -0.239 3.744 3.960 0.038 0.000 0.210 832 G HA3 -0.239 3.744 3.960 0.038 0.000 0.210 832 G C 1.191 176.101 174.900 0.016 0.000 1.000 832 G CA 0.189 45.305 45.100 0.026 0.000 0.635 832 G HN 0.478 nan 8.290 nan 0.000 0.495 833 E N 1.098 121.311 120.200 0.022 0.000 2.150 833 E HA 0.011 4.383 4.350 0.038 0.000 0.193 833 E C 2.307 178.912 176.600 0.009 0.000 0.985 833 E CA 1.626 58.038 56.400 0.020 0.000 0.814 833 E CB -0.203 29.514 29.700 0.028 0.000 0.752 833 E HN 0.507 nan 8.360 nan 0.000 0.466 834 N N -0.132 118.567 118.700 -0.002 0.000 2.142 834 N HA -0.074 4.689 4.740 0.038 0.000 0.186 834 N C 1.506 176.998 175.510 -0.030 0.000 1.023 834 N CA 1.425 54.467 53.050 -0.013 0.000 0.852 834 N CB -0.503 37.971 38.487 -0.021 0.000 0.998 834 N HN 0.224 nan 8.380 nan 0.000 0.424 835 A N 1.276 124.075 122.820 -0.035 0.000 1.930 835 A HA -0.079 4.263 4.320 0.038 0.000 0.217 835 A C 2.235 179.800 177.584 -0.032 0.000 1.175 835 A CA 1.085 53.096 52.037 -0.043 0.000 0.627 835 A CB -0.368 18.607 19.000 -0.043 0.000 0.815 835 A HN 0.208 nan 8.150 nan 0.000 0.443 836 R N -1.116 119.375 120.500 -0.016 0.000 2.081 836 R HA -0.176 4.187 4.340 0.038 0.000 0.235 836 R C 2.495 178.783 176.300 -0.021 0.000 1.131 836 R CA 1.670 57.765 56.100 -0.009 0.000 0.960 836 R CB -0.253 30.050 30.300 0.005 0.000 0.856 836 R HN 0.630 nan 8.270 nan 0.000 0.436 837 Q N 0.941 120.726 119.800 -0.024 0.000 2.084 837 Q HA -0.144 4.219 4.340 0.038 0.000 0.202 837 Q C 1.879 177.809 176.000 -0.117 0.000 0.978 837 Q CA 1.325 57.102 55.803 -0.044 0.000 0.844 837 Q CB -0.254 28.480 28.738 -0.007 0.000 0.898 837 Q HN 0.236 nan 8.270 nan 0.000 0.426 838 L N 0.126 121.289 121.223 -0.101 0.000 2.046 838 L HA 0.003 4.366 4.340 0.038 0.000 0.208 838 L C 2.071 178.885 176.870 -0.093 0.000 1.077 838 L CA 2.201 56.968 54.840 -0.122 0.000 0.747 838 L CB -1.151 40.853 42.059 -0.092 0.000 0.896 838 L HN 0.253 nan 8.230 nan 0.000 0.432 839 A N -0.332 122.457 122.820 -0.053 0.000 1.902 839 A HA -0.224 4.119 4.320 0.038 0.000 0.217 839 A C 2.395 179.959 177.584 -0.034 0.000 1.181 839 A CA 1.812 53.839 52.037 -0.017 0.000 0.623 839 A CB -0.518 18.482 19.000 -0.000 0.000 0.818 839 A HN 0.520 nan 8.150 nan 0.000 0.443 840 R N -0.589 119.876 120.500 -0.058 0.000 2.081 840 R HA -0.034 4.329 4.340 0.038 0.000 0.235 840 R C 1.965 178.201 176.300 -0.106 0.000 1.131 840 R CA 1.574 57.639 56.100 -0.059 0.000 0.960 840 R CB -0.513 29.761 30.300 -0.044 0.000 0.856 840 R HN 0.562 nan 8.270 nan 0.000 0.436 841 I N 0.217 120.660 120.570 -0.213 0.000 2.226 841 I HA -0.272 3.921 4.170 0.038 0.000 0.245 841 I C 2.229 178.265 176.117 -0.135 0.000 1.100 841 I CA 1.127 62.253 61.300 -0.290 0.000 1.374 841 I CB -0.245 37.464 38.000 -0.485 0.000 1.057 841 I HN -0.026 nan 8.210 nan 0.000 0.413 842 V N -0.042 119.825 119.914 -0.079 0.000 2.255 842 V HA -0.381 3.762 4.120 0.038 0.000 0.247 842 V C 2.594 178.672 176.094 -0.026 0.000 1.051 842 V CA 2.118 64.405 62.300 -0.021 0.000 1.018 842 V CB -0.609 31.244 31.823 0.051 0.000 0.641 842 V HN 0.649 nan 8.190 nan 0.000 0.445 843 C N 0.773 120.060 119.300 -0.020 0.000 2.413 843 C HA -0.096 4.387 4.460 0.038 0.000 0.276 843 C C 2.968 177.948 174.990 -0.016 0.000 1.248 843 C CA 1.061 60.072 59.018 -0.011 0.000 1.742 843 C CB -1.554 26.184 27.740 -0.003 0.000 2.017 843 C HN 0.670 nan 8.230 nan 0.000 0.481 844 G N -0.754 108.033 108.800 -0.022 0.000 2.422 844 G HA2 -0.155 3.827 3.960 0.038 0.000 0.218 844 G HA3 -0.155 3.827 3.960 0.038 0.000 0.218 844 G C 1.753 176.648 174.900 -0.009 0.000 1.146 844 G CA 1.580 46.675 45.100 -0.009 0.000 0.769 844 G HN 0.555 nan 8.290 nan 0.000 0.547 845 T N 0.781 115.322 114.554 -0.023 0.000 2.857 845 T HA -0.060 4.313 4.350 0.038 0.000 0.266 845 T C 2.522 177.202 174.700 -0.033 0.000 1.048 845 T CA 0.950 63.036 62.100 -0.022 0.000 1.139 845 T CB -0.171 68.679 68.868 -0.031 0.000 0.874 845 T HN 0.052 nan 8.240 nan 0.000 0.455 846 V N 1.773 121.662 119.914 -0.043 0.000 2.287 846 V HA -0.224 3.919 4.120 0.038 0.000 0.248 846 V C 2.466 178.550 176.094 -0.017 0.000 1.053 846 V CA 1.891 64.159 62.300 -0.053 0.000 1.027 846 V CB -0.579 31.219 31.823 -0.042 0.000 0.646 846 V HN 0.481 nan 8.190 nan 0.000 0.447 847 M N -0.326 119.269 119.600 -0.008 0.000 2.108 847 M HA -0.197 4.305 4.480 0.038 0.000 0.261 847 M C 2.142 178.447 176.300 0.007 0.000 1.066 847 M CA 2.241 57.539 55.300 -0.003 0.000 1.107 847 M CB -0.284 32.306 32.600 -0.018 0.000 1.356 847 M HN 0.370 nan 8.290 nan 0.000 0.406 848 A N -0.002 122.823 122.820 0.008 0.000 1.877 848 A HA -0.068 4.274 4.320 0.038 0.000 0.216 848 A C 2.275 179.885 177.584 0.044 0.000 1.186 848 A CA 1.865 53.914 52.037 0.020 0.000 0.620 848 A CB -1.701 17.310 19.000 0.018 0.000 0.822 848 A HN 0.622 nan 8.150 nan 0.000 0.443 849 G N -0.563 108.263 108.800 0.044 0.000 2.418 849 G HA2 -0.210 3.773 3.960 0.038 0.000 0.217 849 G HA3 -0.210 3.773 3.960 0.038 0.000 0.217 849 G C 1.403 176.463 174.900 0.268 0.000 1.158 849 G CA 1.018 46.196 45.100 0.129 0.000 0.771 849 G HN 0.478 nan 8.290 nan 0.000 0.545 850 E N 0.353 120.648 120.200 0.159 0.000 2.085 850 E HA -0.061 4.312 4.350 0.038 0.000 0.194 850 E C 2.666 179.309 176.600 0.071 0.000 0.994 850 E CA 0.432 56.916 56.400 0.139 0.000 0.801 850 E CB -0.389 29.358 29.700 0.079 0.000 0.743 850 E HN 0.422 nan 8.360 nan 0.000 0.453 851 L N 0.501 121.752 121.223 0.047 0.000 1.989 851 L HA -0.208 4.154 4.340 0.038 0.000 0.211 851 L C 2.734 179.618 176.870 0.024 0.000 1.071 851 L CA 1.386 56.240 54.840 0.022 0.000 0.749 851 L CB -0.404 41.663 42.059 0.014 0.000 0.890 851 L HN 0.124 nan 8.230 nan 0.000 0.431 852 S N -0.230 115.495 115.700 0.042 0.000 2.355 852 S HA -0.191 4.302 4.470 0.038 0.000 0.222 852 S C 1.893 176.500 174.600 0.011 0.000 1.031 852 S CA 1.390 59.611 58.200 0.035 0.000 0.993 852 S CB -0.255 62.974 63.200 0.049 0.000 0.859 852 S HN 0.287 nan 8.310 nan 0.000 0.453 853 L N 1.801 123.014 121.223 -0.016 0.000 2.017 853 L HA 0.019 4.381 4.340 0.038 0.000 0.208 853 L C 2.241 179.059 176.870 -0.086 0.000 1.073 853 L CA 1.961 56.725 54.840 -0.127 0.000 0.745 853 L CB -0.782 41.006 42.059 -0.452 0.000 0.894 853 L HN 0.300 nan 8.230 nan 0.000 0.432 854 M N -0.528 119.039 119.600 -0.055 0.000 2.149 854 M HA -0.144 4.359 4.480 0.038 0.000 0.261 854 M C 2.379 178.656 176.300 -0.039 0.000 1.064 854 M CA 1.732 57.008 55.300 -0.040 0.000 1.102 854 M CB -1.707 30.883 32.600 -0.017 0.000 1.369 854 M HN 0.474 nan 8.290 nan 0.000 0.408 855 A N 0.106 122.909 122.820 -0.029 0.000 1.898 855 A HA 0.069 4.412 4.320 0.038 0.000 0.216 855 A C 2.450 179.992 177.584 -0.070 0.000 1.181 855 A CA 1.868 53.883 52.037 -0.037 0.000 0.620 855 A CB -0.832 18.162 19.000 -0.011 0.000 0.819 855 A HN 0.461 nan 8.150 nan 0.000 0.442 856 A N -0.181 122.618 122.820 -0.036 0.000 1.902 856 A HA -0.050 4.292 4.320 0.038 0.000 0.217 856 A C 2.165 179.707 177.584 -0.069 0.000 1.181 856 A CA 1.498 53.523 52.037 -0.021 0.000 0.623 856 A CB -0.605 18.428 19.000 0.055 0.000 0.818 856 A HN 0.467 nan 8.150 nan 0.000 0.443 857 L N -0.910 120.277 121.223 -0.059 0.000 2.083 857 L HA -0.187 4.176 4.340 0.038 0.000 0.209 857 L C 3.081 179.905 176.870 -0.077 0.000 1.083 857 L CA 1.035 55.840 54.840 -0.059 0.000 0.752 857 L CB -0.487 41.539 42.059 -0.055 0.000 0.899 857 L HN 0.449 nan 8.230 nan 0.000 0.433 858 A N -0.202 122.566 122.820 -0.088 0.000 1.930 858 A HA -0.066 4.277 4.320 0.038 0.000 0.217 858 A C 2.333 179.837 177.584 -0.133 0.000 1.175 858 A CA 1.575 53.560 52.037 -0.087 0.000 0.627 858 A CB -0.504 18.454 19.000 -0.069 0.000 0.815 858 A HN 0.388 nan 8.150 nan 0.000 0.443 859 A N -1.880 120.794 122.820 -0.243 0.000 2.218 859 A HA 0.429 4.771 4.320 0.038 0.000 0.209 859 A C 1.650 178.999 177.584 -0.391 0.000 1.168 859 A CA 1.113 52.907 52.037 -0.405 0.000 0.804 859 A CB -0.785 17.765 19.000 -0.750 0.000 0.834 859 A HN 1.893 nan 8.150 nan 0.000 0.482 860 G N -0.928 107.745 108.800 -0.213 0.000 2.182 860 G HA2 -0.241 3.742 3.960 0.038 0.000 0.248 860 G HA3 -0.241 3.742 3.960 0.038 0.000 0.248 860 G C 0.300 175.282 174.900 0.137 0.000 1.042 860 G CA 0.498 45.577 45.100 -0.034 0.000 0.775 860 G HN 0.595 nan 8.290 nan 0.000 0.501 861 H N -1.259 117.821 119.070 0.017 0.000 2.622 861 H HA 0.292 4.871 4.556 0.038 0.000 0.269 861 H C 2.320 177.679 175.328 0.051 0.000 0.977 861 H CA 0.430 56.495 56.048 0.029 0.000 1.179 861 H CB 0.011 29.788 29.762 0.026 0.000 1.458 861 H HN 0.405 nan 8.280 nan 0.000 0.531 862 L N 0.484 121.804 121.223 0.161 0.000 1.956 862 L HA -0.185 4.178 4.340 0.038 0.000 0.216 862 L C 2.058 179.046 176.870 0.197 0.000 1.073 862 L CA 1.486 56.422 54.840 0.160 0.000 0.762 862 L CB -0.695 41.404 42.059 0.067 0.000 0.889 862 L HN 0.020 nan 8.230 nan 0.000 0.433 863 V N -0.413 119.568 119.914 0.112 0.000 2.343 863 V HA -0.325 3.818 4.120 0.038 0.000 0.247 863 V C 2.542 178.702 176.094 0.109 0.000 1.051 863 V CA 2.221 64.577 62.300 0.094 0.000 1.036 863 V CB -0.809 31.041 31.823 0.044 0.000 0.654 863 V HN 0.463 nan 8.190 nan 0.000 0.451 864 K N 1.201 121.653 120.400 0.087 0.000 2.020 864 K HA -0.203 4.139 4.320 0.038 0.000 0.212 864 K C 2.449 179.075 176.600 0.044 0.000 1.050 864 K CA 2.031 58.346 56.287 0.045 0.000 0.929 864 K CB -0.549 31.959 32.500 0.013 0.000 0.714 864 K HN 0.639 nan 8.250 nan 0.000 0.443 865 S N 0.527 116.276 115.700 0.082 0.000 2.383 865 S HA -0.206 4.287 4.470 0.038 0.000 0.229 865 S C 1.840 176.468 174.600 0.045 0.000 1.030 865 S CA 1.435 59.685 58.200 0.083 0.000 1.002 865 S CB -0.585 62.668 63.200 0.088 0.000 0.829 865 S HN 0.345 nan 8.310 nan 0.000 0.467 866 H N 0.527 119.641 119.070 0.074 0.000 2.462 866 H HA 0.237 4.815 4.556 0.038 0.000 0.292 866 H C 2.105 177.450 175.328 0.028 0.000 1.049 866 H CA 1.523 57.608 56.048 0.062 0.000 1.334 866 H CB -0.155 29.632 29.762 0.041 0.000 1.404 866 H HN 0.261 nan 8.280 nan 0.000 0.544 867 M N -0.358 119.300 119.600 0.095 0.000 2.229 867 M HA -0.084 4.419 4.480 0.038 0.000 0.264 867 M C 2.063 178.341 176.300 -0.036 0.000 1.063 867 M CA 1.235 56.552 55.300 0.029 0.000 1.114 867 M CB -0.494 32.113 32.600 0.012 0.000 1.387 867 M HN 0.322 nan 8.290 nan 0.000 0.420 868 I N -1.098 119.413 120.570 -0.098 0.000 2.235 868 I HA -0.267 3.925 4.170 0.038 0.000 0.241 868 I C 2.029 177.935 176.117 -0.351 0.000 1.085 868 I CA 1.052 62.190 61.300 -0.270 0.000 1.378 868 I CB -0.360 37.384 38.000 -0.426 0.000 1.076 868 I HN 0.338 nan 8.210 nan 0.000 0.415 869 H N -1.088 117.946 119.070 -0.060 0.000 2.705 869 H HA 0.205 4.784 4.556 0.038 0.000 0.269 869 H C 0.275 175.572 175.328 -0.051 0.000 0.998 869 H CA 0.207 56.215 56.048 -0.066 0.000 1.193 869 H CB 0.272 29.972 29.762 -0.103 0.000 1.485 869 H HN 0.203 nan 8.280 nan 0.000 0.521 870 N N 0.882 119.625 118.700 0.071 0.000 2.571 870 N HA 0.123 4.886 4.740 0.038 0.000 0.298 870 N C -0.438 175.124 175.510 0.088 0.000 1.671 870 N CA -0.130 52.980 53.050 0.100 0.000 0.900 870 N CB 0.829 39.438 38.487 0.202 0.000 1.365 870 N HN 0.184 nan 8.380 nan 0.000 0.493 871 R N 0.000 120.528 120.500 0.047 0.000 2.786 871 R HA 0.000 4.363 4.340 0.038 0.000 0.208 871 R CA 0.000 56.118 56.100 0.030 0.000 0.921 871 R CB 0.000 30.317 30.300 0.029 0.000 0.687 871 R HN 0.000 nan 8.270 nan 0.000 0.535