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 3la6_1_L DATA FIRST_RESID 451 DATA SEQUENCE RGIESPQVLE EHGISVYASI PLSEWQKARD SVKXXXXXXX XXXXQLLAVG DATA SEQUENCE NPTDLAIEAI RSLRTSLHFA MMQAQNNVLM MTGVSPSIGM TFVCANLAAV DATA SEQUENCE ISQTNKRVLL IDCDMRKGYT HELLGTNNVN GLSEILIGQG DITTAAKPTS DATA SEQUENCE IAKFDLIPRG QVPPNPSELL MSERFAELVN WASKNYDLVL IDTPPILAVT DATA SEQUENCE DAAIVGRHVG TTLMVARYAV NTLKEVETSL SRFEQNGIPV KGVILNSIFR DATA SEQUENCE RASAYQDYGY YEYEYKSDAK 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 451 R HA 0.000 nan 4.340 nan 0.000 0.208 451 R C 0.000 176.265 176.300 -0.058 0.000 0.893 451 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 451 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 452 G N 1.408 110.163 108.800 -0.073 0.000 2.562 452 G HA2 0.217 4.177 3.960 0.000 0.000 0.233 452 G HA3 0.217 4.177 3.960 0.000 0.000 0.233 452 G C 0.216 175.026 174.900 -0.150 0.000 1.266 452 G CA -0.384 44.648 45.100 -0.112 0.000 0.852 452 G HN 0.288 nan 8.290 nan 0.000 0.581 453 I N 0.931 121.403 120.570 -0.164 0.000 2.505 453 I HA 0.037 4.207 4.170 0.000 0.000 0.287 453 I C 1.124 177.067 176.117 -0.290 0.000 1.104 453 I CA 0.423 61.633 61.300 -0.150 0.000 1.387 453 I CB 1.068 39.025 38.000 -0.072 0.000 1.404 453 I HN 0.671 nan 8.210 nan 0.000 0.528 454 E N 3.209 123.311 120.200 -0.163 0.000 2.476 454 E HA 0.062 4.412 4.350 0.000 0.000 0.199 454 E C -0.174 176.564 176.600 0.231 0.000 1.021 454 E CA -0.038 56.292 56.400 -0.117 0.000 0.907 454 E CB 0.494 30.223 29.700 0.048 0.000 0.974 454 E HN 0.716 nan 8.360 nan 0.000 0.489 455 S N -1.502 114.292 115.700 0.158 0.000 2.537 455 S HA 0.302 4.772 4.470 0.000 0.000 0.270 455 S C -2.640 172.019 174.600 0.099 0.000 1.142 455 S CA -1.361 56.934 58.200 0.159 0.000 0.870 455 S CB 1.771 65.020 63.200 0.082 0.000 1.112 455 S HN -0.281 nan 8.310 nan 0.000 0.466 456 P HA -0.081 nan 4.420 nan 0.000 0.222 456 P C 1.502 178.834 177.300 0.054 0.000 1.147 456 P CA 0.962 64.096 63.100 0.057 0.000 0.790 456 P CB 0.102 31.825 31.700 0.038 0.000 0.780 457 Q N 0.100 119.929 119.800 0.048 0.000 2.084 457 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 457 Q C 1.864 177.905 176.000 0.069 0.000 0.978 457 Q CA 1.664 57.496 55.803 0.049 0.000 0.844 457 Q CB -0.766 27.991 28.738 0.031 0.000 0.898 457 Q HN -0.036 nan 8.270 nan 0.000 0.426 458 V N 1.827 121.777 119.914 0.060 0.000 2.277 458 V HA -0.338 3.782 4.120 0.000 0.000 0.253 458 V C 2.316 178.467 176.094 0.095 0.000 1.067 458 V CA 2.344 64.679 62.300 0.059 0.000 1.047 458 V CB -0.850 30.976 31.823 0.006 0.000 0.649 458 V HN 0.636 nan 8.190 nan 0.000 0.447 459 L N -3.135 118.132 121.223 0.074 0.000 2.354 459 L HA 0.194 4.534 4.340 0.000 0.000 0.212 459 L C 2.338 179.284 176.870 0.127 0.000 1.091 459 L CA 0.946 55.839 54.840 0.088 0.000 0.828 459 L CB -0.787 41.301 42.059 0.047 0.000 0.973 459 L HN 0.117 nan 8.230 nan 0.000 0.461 460 E N 1.984 122.243 120.200 0.098 0.000 2.077 460 E HA -0.244 4.107 4.350 0.000 0.000 0.193 460 E C 2.064 178.710 176.600 0.076 0.000 0.989 460 E CA 1.958 58.404 56.400 0.076 0.000 0.800 460 E CB -0.086 29.646 29.700 0.052 0.000 0.746 460 E HN 0.815 nan 8.360 nan 0.000 0.452 461 E N -0.097 120.159 120.200 0.094 0.000 2.268 461 E HA -0.183 4.167 4.350 0.000 0.000 0.195 461 E C 0.995 177.565 176.600 -0.049 0.000 0.995 461 E CA 1.076 57.497 56.400 0.035 0.000 0.836 461 E CB -0.363 29.357 29.700 0.033 0.000 0.763 461 E HN 0.346 nan 8.360 nan 0.000 0.491 462 H N -0.062 119.020 119.070 0.020 0.000 2.524 462 H HA 0.278 4.834 4.556 0.000 0.000 0.280 462 H C 0.806 176.150 175.328 0.027 0.000 1.018 462 H CA 0.530 56.591 56.048 0.022 0.000 1.165 462 H CB 0.885 30.660 29.762 0.022 0.000 1.411 462 H HN 0.398 nan 8.280 nan 0.000 0.569 463 G N 0.895 109.748 108.800 0.088 0.000 2.160 463 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 463 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 463 G C -0.078 174.873 174.900 0.086 0.000 1.022 463 G CA 0.126 45.267 45.100 0.069 0.000 0.741 463 G HN 0.373 nan 8.290 nan 0.000 0.508 464 I N 2.052 122.682 120.570 0.100 0.000 2.390 464 I HA 0.353 4.523 4.170 0.000 0.000 0.283 464 I C 0.732 176.908 176.117 0.098 0.000 1.016 464 I CA -0.596 60.764 61.300 0.099 0.000 1.151 464 I CB 1.722 39.779 38.000 0.096 0.000 1.293 464 I HN 0.260 nan 8.210 nan 0.000 0.458 465 S N 5.523 121.292 115.700 0.115 0.000 2.488 465 S HA 0.355 4.825 4.470 0.000 0.000 0.278 465 S C -0.093 174.596 174.600 0.148 0.000 1.259 465 S CA -0.820 57.447 58.200 0.112 0.000 1.061 465 S CB 0.965 64.238 63.200 0.122 0.000 0.910 465 S HN 0.313 nan 8.310 nan 0.000 0.491 466 V N 5.031 124.994 119.914 0.082 0.000 2.372 466 V HA 0.115 4.235 4.120 0.000 0.000 0.261 466 V C 0.403 176.537 176.094 0.067 0.000 1.055 466 V CA -0.283 62.075 62.300 0.096 0.000 0.930 466 V CB -0.722 31.140 31.823 0.064 0.000 1.031 466 V HN 0.974 nan 8.190 nan 0.000 0.479 467 Y N 3.369 123.692 120.300 0.039 0.000 2.395 467 Y HA 0.329 4.879 4.550 0.000 0.000 0.293 467 Y C 1.223 177.147 175.900 0.040 0.000 1.123 467 Y CA 1.087 59.211 58.100 0.040 0.000 1.227 467 Y CB 0.497 38.978 38.460 0.036 0.000 1.012 467 Y HN 0.710 nan 8.280 nan 0.000 0.552 468 A N -1.375 121.538 122.820 0.156 0.000 2.605 468 A HA 0.640 4.960 4.320 0.000 0.000 0.294 468 A C -0.968 176.666 177.584 0.084 0.000 1.062 468 A CA -0.672 51.429 52.037 0.107 0.000 0.682 468 A CB 0.802 19.872 19.000 0.117 0.000 1.278 468 A HN -0.137 nan 8.150 nan 0.000 0.410 469 S N 1.277 117.019 115.700 0.070 0.000 2.542 469 S HA 0.433 4.903 4.470 0.000 0.000 0.245 469 S C -0.582 174.037 174.600 0.031 0.000 1.325 469 S CA -0.161 58.060 58.200 0.036 0.000 1.176 469 S CB -0.022 63.208 63.200 0.051 0.000 1.045 469 S HN 0.500 nan 8.310 nan 0.000 0.481 470 I N 4.555 125.137 120.570 0.020 0.000 2.379 470 I HA 0.254 4.424 4.170 0.000 0.000 0.290 470 I C -2.181 173.907 176.117 -0.048 0.000 1.063 470 I CA -2.014 59.314 61.300 0.048 0.000 1.351 470 I CB 0.661 38.742 38.000 0.135 0.000 1.410 470 I HN 0.267 nan 8.210 nan 0.000 0.505 471 P HA 0.087 nan 4.420 nan 0.000 0.273 471 P C -0.550 176.722 177.300 -0.046 0.000 1.250 471 P CA -0.564 62.460 63.100 -0.127 0.000 0.793 471 P CB 0.636 32.356 31.700 0.034 0.000 1.011 472 L N 0.896 122.088 121.223 -0.051 0.000 2.315 472 L HA 0.202 4.542 4.340 0.000 0.000 0.283 472 L C 0.384 177.276 176.870 0.035 0.000 1.089 472 L CA -0.070 54.763 54.840 -0.012 0.000 0.833 472 L CB 0.166 42.244 42.059 0.032 0.000 1.170 472 L HN 0.285 nan 8.230 nan 0.000 0.442 473 S N 3.095 118.826 115.700 0.052 0.000 2.422 473 S HA 0.087 4.557 4.470 0.000 0.000 0.283 473 S C 0.889 175.576 174.600 0.144 0.000 1.163 473 S CA -0.550 57.732 58.200 0.136 0.000 1.054 473 S CB 1.040 64.376 63.200 0.226 0.000 0.967 473 S HN 0.804 nan 8.310 nan 0.000 0.499 474 E N 3.992 124.279 120.200 0.144 0.000 2.268 474 E HA -0.026 4.324 4.350 0.000 0.000 0.195 474 E C 1.200 177.905 176.600 0.175 0.000 0.995 474 E CA 1.102 57.574 56.400 0.119 0.000 0.836 474 E CB -0.130 29.623 29.700 0.089 0.000 0.763 474 E HN 0.941 nan 8.360 nan 0.000 0.491 475 W N 0.637 121.962 121.300 0.041 0.000 2.355 475 W HA -0.228 4.432 4.660 0.000 0.000 0.309 475 W C 2.310 178.862 176.519 0.055 0.000 1.206 475 W CA 1.757 59.131 57.345 0.049 0.000 1.284 475 W CB -0.158 29.340 29.460 0.063 0.000 1.145 475 W HN 0.097 nan 8.180 nan 0.000 0.502 476 Q N 1.102 121.246 119.800 0.573 0.000 2.046 476 Q HA -0.227 4.114 4.340 0.000 0.000 0.200 476 Q C 2.245 178.329 176.000 0.140 0.000 0.975 476 Q CA 2.379 58.439 55.803 0.429 0.000 0.836 476 Q CB -0.576 28.414 28.738 0.420 0.000 0.896 476 Q HN 0.265 nan 8.270 nan 0.000 0.428 477 K N -0.770 119.681 120.400 0.085 0.000 2.074 477 K HA -0.201 4.119 4.320 0.000 0.000 0.209 477 K C 1.865 178.452 176.600 -0.022 0.000 1.048 477 K CA 1.381 57.676 56.287 0.013 0.000 0.926 477 K CB -0.323 32.179 32.500 0.004 0.000 0.713 477 K HN 0.295 nan 8.250 nan 0.000 0.444 478 A N 0.969 123.761 122.820 -0.046 0.000 1.873 478 A HA -0.145 4.175 4.320 0.000 0.000 0.215 478 A C 2.102 179.594 177.584 -0.153 0.000 1.186 478 A CA 1.543 53.516 52.037 -0.106 0.000 0.616 478 A CB -0.446 18.467 19.000 -0.144 0.000 0.823 478 A HN 0.274 nan 8.150 nan 0.000 0.442 479 R N -0.264 120.100 120.500 -0.227 0.000 2.148 479 R HA -0.080 4.260 4.340 0.000 0.000 0.227 479 R C 1.181 177.422 176.300 -0.099 0.000 1.103 479 R CA 1.470 57.425 56.100 -0.241 0.000 0.983 479 R CB -0.143 29.904 30.300 -0.422 0.000 0.874 479 R HN 0.507 nan 8.270 nan 0.000 0.451 480 D N -1.131 119.243 120.400 -0.044 0.000 2.213 480 D HA -0.010 4.630 4.640 0.000 0.000 0.205 480 D C 1.547 177.828 176.300 -0.031 0.000 0.961 480 D CA 1.021 55.014 54.000 -0.012 0.000 0.853 480 D CB 0.043 40.851 40.800 0.014 0.000 0.967 480 D HN 0.026 nan 8.370 nan 0.000 0.496 481 S N -0.066 115.607 115.700 -0.045 0.000 2.436 481 S HA -0.036 4.434 4.470 0.000 0.000 0.228 481 S C 2.248 176.818 174.600 -0.050 0.000 1.014 481 S CA 0.069 58.241 58.200 -0.046 0.000 0.950 481 S CB 0.093 63.264 63.200 -0.048 0.000 0.784 481 S HN 0.055 nan 8.310 nan 0.000 0.504 482 V N 1.588 121.464 119.914 -0.063 0.000 2.453 482 V HA -0.195 3.925 4.120 0.000 0.000 0.252 482 V C 0.915 176.981 176.094 -0.047 0.000 1.068 482 V CA 1.105 63.368 62.300 -0.062 0.000 1.070 482 V CB -0.840 30.933 31.823 -0.084 0.000 0.664 482 V HN 0.516 nan 8.190 nan 0.000 0.461 496 L N 1.821 123.131 121.223 0.145 0.000 2.421 496 L HA 0.264 4.604 4.340 0.000 0.000 0.263 496 L C 0.898 177.809 176.870 0.067 0.000 1.122 496 L CA -0.353 54.552 54.840 0.109 0.000 0.804 496 L CB 0.639 42.731 42.059 0.056 0.000 1.150 496 L HN 0.178 nan 8.230 nan 0.000 0.457 497 L N 2.528 123.748 121.223 -0.004 0.000 2.109 497 L HA -0.066 4.274 4.340 0.000 0.000 0.207 497 L C 2.326 179.019 176.870 -0.296 0.000 1.086 497 L CA 2.010 56.715 54.840 -0.224 0.000 0.760 497 L CB -0.520 41.507 42.059 -0.054 0.000 0.910 497 L HN 0.764 nan 8.230 nan 0.000 0.437 498 A N -1.459 121.253 122.820 -0.179 0.000 2.070 498 A HA -0.086 4.234 4.320 0.000 0.000 0.220 498 A C 2.085 179.601 177.584 -0.112 0.000 1.159 498 A CA 1.913 53.864 52.037 -0.144 0.000 0.656 498 A CB -0.631 18.303 19.000 -0.109 0.000 0.800 498 A HN 0.331 nan 8.150 nan 0.000 0.453 499 V N -1.251 118.611 119.914 -0.087 0.000 2.581 499 V HA 0.062 4.182 4.120 0.000 0.000 0.240 499 V C 2.748 178.803 176.094 -0.065 0.000 1.054 499 V CA 1.200 63.476 62.300 -0.039 0.000 1.076 499 V CB -1.249 30.587 31.823 0.022 0.000 0.748 499 V HN 0.496 nan 8.190 nan 0.000 0.474 500 G N 0.366 109.105 108.800 -0.101 0.000 2.480 500 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 500 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 500 G C 0.824 175.501 174.900 -0.371 0.000 1.200 500 G CA 1.162 46.211 45.100 -0.086 0.000 0.782 500 G HN 0.503 nan 8.290 nan 0.000 0.554 501 N N 0.043 118.236 118.700 -0.844 0.000 2.790 501 N HA 0.371 5.111 4.740 0.000 0.000 0.256 501 N C -2.168 173.100 175.510 -0.404 0.000 1.409 501 N CA -1.860 50.762 53.050 -0.713 0.000 0.799 501 N CB 1.782 39.475 38.487 -1.323 0.000 1.170 501 N HN -0.113 nan 8.380 nan 0.000 0.507 502 P HA -0.051 nan 4.420 nan 0.000 0.228 502 P C 0.892 178.130 177.300 -0.104 0.000 1.151 502 P CA 1.106 64.120 63.100 -0.144 0.000 0.770 502 P CB 0.196 31.842 31.700 -0.089 0.000 0.786 503 T N -5.223 109.271 114.554 -0.100 0.000 3.014 503 T HA -0.026 4.325 4.350 0.000 0.000 0.263 503 T C 0.892 175.570 174.700 -0.036 0.000 1.078 503 T CA -0.116 61.955 62.100 -0.048 0.000 1.135 503 T CB -0.819 68.033 68.868 -0.027 0.000 0.895 503 T HN 0.036 nan 8.240 nan 0.000 0.480 504 D N 1.228 121.580 120.400 -0.079 0.000 2.703 504 D HA -0.056 4.584 4.640 0.000 0.000 0.225 504 D C 1.252 177.561 176.300 0.015 0.000 1.119 504 D CA 0.162 54.139 54.000 -0.039 0.000 0.845 504 D CB 0.581 41.325 40.800 -0.094 0.000 1.182 504 D HN 0.203 nan 8.370 nan 0.000 0.493 505 L N 3.391 124.648 121.223 0.056 0.000 2.127 505 L HA -0.226 4.114 4.340 0.000 0.000 0.211 505 L C 2.531 179.454 176.870 0.088 0.000 1.089 505 L CA 1.282 56.169 54.840 0.079 0.000 0.757 505 L CB -0.358 41.763 42.059 0.103 0.000 0.899 505 L HN 0.489 nan 8.230 nan 0.000 0.434 506 A N 0.306 123.186 122.820 0.101 0.000 1.902 506 A HA -0.179 4.141 4.320 0.000 0.000 0.217 506 A C 2.108 179.742 177.584 0.083 0.000 1.181 506 A CA 1.344 53.464 52.037 0.139 0.000 0.623 506 A CB -0.394 18.755 19.000 0.249 0.000 0.818 506 A HN 0.268 nan 8.150 nan 0.000 0.443 507 I N 0.049 120.633 120.570 0.024 0.000 2.315 507 I HA -0.130 4.040 4.170 0.000 0.000 0.248 507 I C 2.264 178.375 176.117 -0.010 0.000 1.117 507 I CA 1.086 62.367 61.300 -0.031 0.000 1.404 507 I CB -1.458 36.494 38.000 -0.079 0.000 1.071 507 I HN 0.324 nan 8.210 nan 0.000 0.419 508 E N 1.034 121.242 120.200 0.014 0.000 2.110 508 E HA -0.119 4.231 4.350 0.000 0.000 0.193 508 E C 2.310 178.930 176.600 0.034 0.000 0.988 508 E CA 1.326 57.741 56.400 0.024 0.000 0.804 508 E CB -0.060 29.666 29.700 0.043 0.000 0.745 508 E HN 0.451 nan 8.360 nan 0.000 0.458 509 A N 0.817 123.668 122.820 0.052 0.000 1.930 509 A HA -0.091 4.229 4.320 0.000 0.000 0.217 509 A C 2.270 179.883 177.584 0.049 0.000 1.175 509 A CA 0.807 52.882 52.037 0.064 0.000 0.627 509 A CB -0.477 18.577 19.000 0.091 0.000 0.815 509 A HN 0.163 nan 8.150 nan 0.000 0.443 510 I N -0.996 119.591 120.570 0.028 0.000 2.439 510 I HA -0.197 3.973 4.170 0.000 0.000 0.251 510 I C 2.659 178.772 176.117 -0.006 0.000 1.139 510 I CA 0.903 62.203 61.300 0.001 0.000 1.438 510 I CB -0.231 37.740 38.000 -0.049 0.000 1.085 510 I HN 0.253 nan 8.210 nan 0.000 0.427 511 R N 0.145 120.640 120.500 -0.007 0.000 2.115 511 R HA -0.096 4.244 4.340 0.000 0.000 0.230 511 R C 2.452 178.757 176.300 0.008 0.000 1.111 511 R CA 1.497 57.592 56.100 -0.009 0.000 0.976 511 R CB -0.240 30.053 30.300 -0.012 0.000 0.870 511 R HN 0.275 nan 8.270 nan 0.000 0.445 512 S N 1.158 116.871 115.700 0.022 0.000 2.383 512 S HA -0.114 4.356 4.470 0.000 0.000 0.227 512 S C 1.759 176.394 174.600 0.058 0.000 1.026 512 S CA 0.801 59.020 58.200 0.033 0.000 0.981 512 S CB -0.175 63.047 63.200 0.037 0.000 0.818 512 S HN 0.165 nan 8.310 nan 0.000 0.472 513 L N 2.381 123.644 121.223 0.066 0.000 2.046 513 L HA 0.017 4.357 4.340 0.000 0.000 0.208 513 L C 2.334 179.257 176.870 0.088 0.000 1.077 513 L CA 1.669 56.567 54.840 0.097 0.000 0.747 513 L CB -0.556 41.547 42.059 0.074 0.000 0.896 513 L HN 0.153 nan 8.230 nan 0.000 0.432 514 R N -1.206 119.323 120.500 0.047 0.000 2.091 514 R HA -0.164 4.176 4.340 0.000 0.000 0.238 514 R C 1.923 178.273 176.300 0.084 0.000 1.136 514 R CA 2.042 58.167 56.100 0.042 0.000 0.959 514 R CB -0.439 29.862 30.300 0.002 0.000 0.856 514 R HN 0.440 nan 8.270 nan 0.000 0.437 515 T N 0.116 114.713 114.554 0.071 0.000 2.746 515 T HA -0.069 4.281 4.350 0.000 0.000 0.267 515 T C 1.940 176.736 174.700 0.159 0.000 1.039 515 T CA 1.640 63.788 62.100 0.081 0.000 1.142 515 T CB -0.142 68.743 68.868 0.028 0.000 0.866 515 T HN 0.262 nan 8.240 nan 0.000 0.444 516 S N 1.207 117.011 115.700 0.174 0.000 2.368 516 S HA 0.032 4.502 4.470 0.000 0.000 0.224 516 S C 1.959 176.762 174.600 0.338 0.000 1.029 516 S CA 0.641 59.008 58.200 0.278 0.000 0.988 516 S CB -0.399 63.007 63.200 0.343 0.000 0.838 516 S HN 0.188 nan 8.310 nan 0.000 0.462 517 L N 0.747 122.100 121.223 0.218 0.000 2.056 517 L HA -0.090 4.250 4.340 0.000 0.000 0.207 517 L C 2.252 179.193 176.870 0.119 0.000 1.078 517 L CA 1.636 56.546 54.840 0.116 0.000 0.749 517 L CB -0.614 41.479 42.059 0.055 0.000 0.901 517 L HN 0.359 nan 8.230 nan 0.000 0.433 518 H N -1.553 117.569 119.070 0.085 0.000 2.319 518 H HA -0.302 4.254 4.556 0.000 0.000 0.297 518 H C 1.998 177.395 175.328 0.114 0.000 1.097 518 H CA 2.389 58.482 56.048 0.075 0.000 1.285 518 H CB -0.225 29.581 29.762 0.073 0.000 1.368 518 H HN 0.338 nan 8.280 nan 0.000 0.495 519 F N 0.631 120.628 119.950 0.077 0.000 2.113 519 F HA -0.045 4.482 4.527 0.000 0.000 0.297 519 F C 2.520 178.319 175.800 -0.002 0.000 1.103 519 F CA 1.479 59.501 58.000 0.037 0.000 1.248 519 F CB -0.977 38.079 39.000 0.094 0.000 0.999 519 F HN 0.252 nan 8.300 nan 0.000 0.475 520 A N 0.527 123.339 122.820 -0.013 0.000 1.940 520 A HA -0.206 4.114 4.320 0.000 0.000 0.219 520 A C 2.230 179.697 177.584 -0.195 0.000 1.176 520 A CA 2.103 54.062 52.037 -0.128 0.000 0.631 520 A CB -0.801 18.194 19.000 -0.008 0.000 0.814 520 A HN 0.548 nan 8.150 nan 0.000 0.446 521 M N -2.286 117.216 119.600 -0.163 0.000 2.541 521 M HA 0.142 4.622 4.480 0.000 0.000 0.252 521 M C 2.130 178.309 176.300 -0.202 0.000 1.125 521 M CA 0.573 55.775 55.300 -0.165 0.000 1.091 521 M CB -0.085 32.438 32.600 -0.128 0.000 1.420 521 M HN 0.442 nan 8.290 nan 0.000 0.486 522 M N 0.724 120.164 119.600 -0.266 0.000 2.099 522 M HA -0.193 4.287 4.480 0.000 0.000 0.262 522 M C 2.124 178.290 176.300 -0.223 0.000 1.067 522 M CA 2.007 57.153 55.300 -0.257 0.000 1.124 522 M CB -0.080 32.361 32.600 -0.265 0.000 1.353 522 M HN 0.184 nan 8.290 nan 0.000 0.410 523 Q N -0.889 118.734 119.800 -0.296 0.000 2.079 523 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 523 Q C 2.047 177.944 176.000 -0.171 0.000 0.974 523 Q CA 1.566 57.213 55.803 -0.260 0.000 0.840 523 Q CB -0.389 28.131 28.738 -0.362 0.000 0.898 523 Q HN 0.650 nan 8.270 nan 0.000 0.430 524 A N 0.403 123.127 122.820 -0.161 0.000 2.066 524 A HA -0.176 4.144 4.320 0.000 0.000 0.218 524 A C 0.954 178.481 177.584 -0.094 0.000 1.157 524 A CA 0.911 52.879 52.037 -0.116 0.000 0.670 524 A CB -0.111 18.821 19.000 -0.113 0.000 0.804 524 A HN 0.406 nan 8.150 nan 0.000 0.453 525 Q N -1.688 118.052 119.800 -0.101 0.000 2.468 525 Q HA -0.194 4.146 4.340 0.000 0.000 0.256 525 Q C -0.194 175.767 176.000 -0.066 0.000 0.984 525 Q CA 1.189 56.944 55.803 -0.080 0.000 1.110 525 Q CB -1.434 27.265 28.738 -0.065 0.000 1.527 525 Q HN 0.786 nan 8.270 nan 0.000 0.535 526 N N 0.110 118.769 118.700 -0.069 0.000 2.430 526 N HA 0.126 4.866 4.740 0.000 0.000 0.290 526 N C -0.055 175.418 175.510 -0.062 0.000 1.063 526 N CA -0.204 52.812 53.050 -0.056 0.000 0.883 526 N CB 0.730 39.191 38.487 -0.044 0.000 1.465 526 N HN 0.186 nan 8.380 nan 0.000 0.493 527 N N 2.490 121.157 118.700 -0.055 0.000 2.515 527 N HA -0.023 4.718 4.740 0.000 0.000 0.191 527 N C -0.360 175.121 175.510 -0.048 0.000 1.182 527 N CA 0.131 53.149 53.050 -0.054 0.000 0.879 527 N CB 0.064 38.523 38.487 -0.046 0.000 0.984 527 N HN 0.150 nan 8.380 nan 0.000 0.453 528 V N 1.755 121.643 119.914 -0.043 0.000 2.439 528 V HA 0.361 4.481 4.120 0.000 0.000 0.282 528 V C 0.140 176.210 176.094 -0.040 0.000 1.039 528 V CA -0.913 61.366 62.300 -0.034 0.000 0.913 528 V CB 1.688 33.502 31.823 -0.015 0.000 0.983 528 V HN 0.245 nan 8.190 nan 0.000 0.460 529 L N 6.496 127.695 121.223 -0.041 0.000 2.410 529 L HA 0.676 5.016 4.340 0.000 0.000 0.270 529 L C -0.986 175.863 176.870 -0.035 0.000 0.983 529 L CA -0.547 54.261 54.840 -0.053 0.000 0.822 529 L CB 1.924 43.942 42.059 -0.068 0.000 1.285 529 L HN 0.846 nan 8.230 nan 0.000 0.409 530 M N 5.023 124.597 119.600 -0.043 0.000 2.336 530 M HA 0.451 4.932 4.480 0.000 0.000 0.342 530 M C -1.476 174.798 176.300 -0.044 0.000 1.128 530 M CA -0.566 54.722 55.300 -0.020 0.000 1.016 530 M CB 1.835 34.429 32.600 -0.009 0.000 1.665 530 M HN 0.753 nan 8.290 nan 0.000 0.445 531 M N 3.988 123.582 119.600 -0.010 0.000 2.125 531 M HA 0.407 4.887 4.480 0.000 0.000 0.321 531 M C -0.856 175.462 176.300 0.031 0.000 0.983 531 M CA 0.115 55.412 55.300 -0.005 0.000 0.934 531 M CB 1.810 34.413 32.600 0.006 0.000 1.542 531 M HN 0.746 nan 8.290 nan 0.000 0.424 532 T N 2.408 116.981 114.554 0.032 0.000 2.916 532 T HA 0.949 5.299 4.350 0.000 0.000 0.292 532 T C -0.482 174.280 174.700 0.103 0.000 1.064 532 T CA -0.501 61.658 62.100 0.098 0.000 1.011 532 T CB 1.395 70.371 68.868 0.180 0.000 1.152 532 T HN 0.773 nan 8.240 nan 0.000 0.510 533 G N 0.513 109.388 108.800 0.126 0.000 2.714 533 G HA2 0.549 4.509 3.960 0.000 0.000 0.292 533 G HA3 0.549 4.509 3.960 0.000 0.000 0.292 533 G C 0.590 175.560 174.900 0.116 0.000 1.308 533 G CA -0.433 44.733 45.100 0.110 0.000 0.964 533 G HN 0.633 nan 8.290 nan 0.000 0.484 534 V N 0.139 120.108 119.914 0.091 0.000 2.273 534 V HA 0.111 4.231 4.120 0.000 0.000 0.242 534 V C 1.598 177.723 176.094 0.052 0.000 1.035 534 V CA 1.951 64.295 62.300 0.074 0.000 1.013 534 V CB -0.234 31.624 31.823 0.058 0.000 0.652 534 V HN 0.880 nan 8.190 nan 0.000 0.452 535 S N -0.781 114.948 115.700 0.047 0.000 2.667 535 S HA 0.659 5.129 4.470 0.000 0.000 0.292 535 S C -3.158 171.470 174.600 0.046 0.000 1.126 535 S CA -1.624 56.598 58.200 0.037 0.000 0.881 535 S CB 2.011 65.227 63.200 0.025 0.000 1.132 535 S HN 0.101 nan 8.310 nan 0.000 0.492 536 P HA 0.356 nan 4.420 nan 0.000 0.274 536 P C -0.460 176.870 177.300 0.049 0.000 1.237 536 P CA 0.093 63.224 63.100 0.051 0.000 0.793 536 P CB 0.378 32.103 31.700 0.041 0.000 0.977 537 S N 0.026 115.764 115.700 0.064 0.000 3.608 537 S HA -0.163 4.307 4.470 0.000 0.000 0.382 537 S C 0.800 175.429 174.600 0.048 0.000 0.945 537 S CA 0.886 59.122 58.200 0.059 0.000 1.256 537 S CB -2.092 61.131 63.200 0.037 0.000 0.913 537 S HN 0.673 nan 8.310 nan 0.000 0.518 538 I N -3.190 117.417 120.570 0.061 0.000 4.288 538 I HA 0.559 4.729 4.170 0.000 0.000 0.331 538 I C 1.279 177.430 176.117 0.058 0.000 1.322 538 I CA 0.310 61.642 61.300 0.053 0.000 1.149 538 I CB 0.566 38.600 38.000 0.058 0.000 1.112 538 I HN 0.566 nan 8.210 nan 0.000 0.403 539 G N 3.024 111.879 108.800 0.092 0.000 2.143 539 G HA2 -0.246 3.714 3.960 0.000 0.000 0.175 539 G HA3 -0.246 3.714 3.960 0.000 0.000 0.175 539 G C 0.789 175.822 174.900 0.221 0.000 1.004 539 G CA 0.339 45.527 45.100 0.146 0.000 0.671 539 G HN 0.504 nan 8.290 nan 0.000 0.512 540 M N -1.089 118.606 119.600 0.158 0.000 2.213 540 M HA 0.023 4.503 4.480 0.000 0.000 0.263 540 M C 1.935 178.309 176.300 0.123 0.000 1.062 540 M CA 2.346 57.726 55.300 0.133 0.000 1.105 540 M CB -1.108 31.553 32.600 0.102 0.000 1.385 540 M HN 0.013 nan 8.290 nan 0.000 0.417 541 T N 1.031 115.665 114.554 0.133 0.000 2.812 541 T HA -0.065 4.285 4.350 0.000 0.000 0.264 541 T C 1.357 176.118 174.700 0.101 0.000 1.042 541 T CA 1.539 63.684 62.100 0.076 0.000 1.140 541 T CB -0.530 68.349 68.868 0.017 0.000 0.870 541 T HN 0.508 nan 8.240 nan 0.000 0.445 542 F N 2.296 122.270 119.950 0.040 0.000 2.069 542 F HA -0.169 4.358 4.527 0.000 0.000 0.298 542 F C 2.186 178.008 175.800 0.036 0.000 1.113 542 F CA 1.150 59.181 58.000 0.052 0.000 1.214 542 F CB -0.654 38.391 39.000 0.076 0.000 0.978 542 F HN -0.098 nan 8.300 nan 0.000 0.474 543 V N -0.362 119.632 119.914 0.133 0.000 2.295 543 V HA -0.347 3.773 4.120 0.000 0.000 0.246 543 V C 2.785 178.829 176.094 -0.083 0.000 1.049 543 V CA 1.814 64.113 62.300 -0.002 0.000 1.024 543 V CB -1.236 30.665 31.823 0.130 0.000 0.648 543 V HN 0.725 nan 8.190 nan 0.000 0.447 544 C N 0.151 119.435 119.300 -0.028 0.000 2.413 544 C HA -0.158 4.302 4.460 0.000 0.000 0.277 544 C C 3.132 178.074 174.990 -0.081 0.000 1.228 544 C CA 1.137 60.130 59.018 -0.043 0.000 1.731 544 C CB -1.207 26.531 27.740 -0.003 0.000 2.042 544 C HN 0.613 nan 8.230 nan 0.000 0.468 545 A N 0.286 123.072 122.820 -0.057 0.000 1.877 545 A HA -0.215 4.105 4.320 0.000 0.000 0.216 545 A C 1.843 179.370 177.584 -0.095 0.000 1.186 545 A CA 2.330 54.368 52.037 0.002 0.000 0.620 545 A CB -1.012 18.009 19.000 0.035 0.000 0.822 545 A HN 0.795 nan 8.150 nan 0.000 0.443 546 N N -0.654 117.921 118.700 -0.207 0.000 2.223 546 N HA -0.108 4.632 4.740 0.000 0.000 0.185 546 N C 1.555 176.930 175.510 -0.225 0.000 1.016 546 N CA 1.200 54.095 53.050 -0.258 0.000 0.863 546 N CB -0.209 38.000 38.487 -0.464 0.000 0.983 546 N HN 0.419 nan 8.380 nan 0.000 0.429 547 L N 0.881 121.979 121.223 -0.208 0.000 2.027 547 L HA 0.015 4.355 4.340 0.000 0.000 0.206 547 L C 2.070 178.795 176.870 -0.241 0.000 1.074 547 L CA 1.470 56.206 54.840 -0.174 0.000 0.745 547 L CB -0.936 41.050 42.059 -0.122 0.000 0.898 547 L HN 0.129 nan 8.230 nan 0.000 0.433 548 A N -0.305 122.304 122.820 -0.352 0.000 1.883 548 A HA -0.184 4.136 4.320 0.000 0.000 0.217 548 A C 2.472 179.607 177.584 -0.749 0.000 1.186 548 A CA 2.167 53.844 52.037 -0.600 0.000 0.624 548 A CB -1.323 17.157 19.000 -0.866 0.000 0.822 548 A HN 0.609 nan 8.150 nan 0.000 0.444 549 A N -0.845 121.579 122.820 -0.660 0.000 1.883 549 A HA -0.086 4.234 4.320 0.000 0.000 0.217 549 A C 2.276 179.750 177.584 -0.184 0.000 1.186 549 A CA 1.970 53.817 52.037 -0.317 0.000 0.624 549 A CB -1.080 17.883 19.000 -0.062 0.000 0.822 549 A HN 0.480 nan 8.150 nan 0.000 0.444 550 V N -0.019 119.792 119.914 -0.171 0.000 2.515 550 V HA -0.213 3.907 4.120 0.000 0.000 0.250 550 V C 2.353 178.385 176.094 -0.104 0.000 1.058 550 V CA 1.898 64.130 62.300 -0.114 0.000 1.064 550 V CB -0.476 31.285 31.823 -0.102 0.000 0.675 550 V HN 0.576 nan 8.190 nan 0.000 0.461 551 I N 0.387 120.873 120.570 -0.140 0.000 2.353 551 I HA -0.176 3.994 4.170 0.000 0.000 0.248 551 I C 2.638 178.704 176.117 -0.086 0.000 1.119 551 I CA 1.559 62.797 61.300 -0.104 0.000 1.417 551 I CB -0.461 37.469 38.000 -0.116 0.000 1.078 551 I HN 0.464 nan 8.210 nan 0.000 0.421 552 S N 0.578 116.207 115.700 -0.117 0.000 2.399 552 S HA -0.245 4.225 4.470 0.000 0.000 0.231 552 S C 1.863 176.455 174.600 -0.014 0.000 1.022 552 S CA 0.976 59.149 58.200 -0.045 0.000 0.983 552 S CB -0.557 62.636 63.200 -0.013 0.000 0.803 552 S HN 0.506 nan 8.310 nan 0.000 0.480 553 Q N 0.335 120.118 119.800 -0.028 0.000 2.500 553 Q HA 0.040 4.380 4.340 0.000 0.000 0.213 553 Q C 0.986 176.975 176.000 -0.020 0.000 0.974 553 Q CA 1.144 56.937 55.803 -0.017 0.000 0.918 553 Q CB -0.317 28.406 28.738 -0.025 0.000 0.980 553 Q HN 0.512 nan 8.270 nan 0.000 0.505 554 T N 0.502 115.041 114.554 -0.026 0.000 3.163 554 T HA 0.050 4.400 4.350 0.000 0.000 0.252 554 T C -0.175 174.516 174.700 -0.014 0.000 1.056 554 T CA -0.143 61.941 62.100 -0.026 0.000 0.947 554 T CB -0.311 68.535 68.868 -0.036 0.000 1.016 554 T HN 0.448 nan 8.240 nan 0.000 0.554 555 N N 2.151 120.848 118.700 -0.005 0.000 2.681 555 N HA -0.159 4.581 4.740 0.000 0.000 0.259 555 N C -1.157 174.357 175.510 0.007 0.000 1.066 555 N CA 0.666 53.718 53.050 0.003 0.000 0.717 555 N CB -0.444 38.042 38.487 -0.000 0.000 0.885 555 N HN 0.257 nan 8.380 nan 0.000 0.547 556 K N 1.574 121.981 120.400 0.012 0.000 2.501 556 K HA 0.317 4.637 4.320 0.000 0.000 0.252 556 K C -0.544 176.082 176.600 0.043 0.000 0.934 556 K CA -0.750 55.548 56.287 0.020 0.000 0.797 556 K CB 1.555 34.064 32.500 0.016 0.000 1.270 556 K HN 0.195 nan 8.250 nan 0.000 0.431 557 R N 1.632 122.169 120.500 0.063 0.000 2.242 557 R HA 0.244 4.584 4.340 0.000 0.000 0.334 557 R C -0.228 176.226 176.300 0.258 0.000 1.071 557 R CA -0.315 55.875 56.100 0.149 0.000 0.922 557 R CB 0.497 30.831 30.300 0.057 0.000 1.023 557 R HN 0.199 nan 8.270 nan 0.000 0.458 558 V N 5.179 125.213 119.914 0.200 0.000 2.483 558 V HA 0.359 4.479 4.120 0.000 0.000 0.295 558 V C -0.495 175.590 176.094 -0.015 0.000 1.035 558 V CA -0.930 61.403 62.300 0.055 0.000 0.896 558 V CB 1.651 33.406 31.823 -0.114 0.000 0.986 558 V HN 0.489 nan 8.190 nan 0.000 0.447 559 L N 5.705 126.760 121.223 -0.279 0.000 2.343 559 L HA 0.645 4.985 4.340 0.000 0.000 0.278 559 L C -1.005 175.769 176.870 -0.159 0.000 0.996 559 L CA -0.417 54.163 54.840 -0.432 0.000 0.831 559 L CB 1.477 42.872 42.059 -1.108 0.000 1.232 559 L HN 0.615 nan 8.230 nan 0.000 0.413 560 L N 6.777 128.010 121.223 0.017 0.000 2.257 560 L HA 0.563 4.903 4.340 0.000 0.000 0.290 560 L C -0.776 176.118 176.870 0.040 0.000 1.044 560 L CA 0.027 54.908 54.840 0.070 0.000 0.810 560 L CB 0.763 42.973 42.059 0.251 0.000 1.193 560 L HN 0.536 nan 8.230 nan 0.000 0.425 561 I N 4.512 125.101 120.570 0.033 0.000 2.321 561 I HA 0.223 4.393 4.170 0.000 0.000 0.291 561 I C -0.312 175.852 176.117 0.079 0.000 0.998 561 I CA -0.542 60.793 61.300 0.058 0.000 1.227 561 I CB 1.308 39.350 38.000 0.071 0.000 1.368 561 I HN 0.502 nan 8.210 nan 0.000 0.466 562 D N 5.833 126.277 120.400 0.074 0.000 2.422 562 D HA 0.148 4.788 4.640 0.000 0.000 0.227 562 D C 0.429 176.778 176.300 0.083 0.000 1.190 562 D CA -0.183 53.860 54.000 0.071 0.000 0.905 562 D CB 0.728 41.566 40.800 0.063 0.000 1.034 562 D HN 0.530 nan 8.370 nan 0.000 0.507 563 C N 2.455 121.811 119.300 0.093 0.000 2.626 563 C HA 0.080 4.540 4.460 0.000 0.000 0.266 563 C C 0.862 175.879 174.990 0.045 0.000 1.317 563 C CA -0.373 58.692 59.018 0.079 0.000 1.716 563 C CB -1.067 26.729 27.740 0.093 0.000 1.819 563 C HN 0.522 nan 8.230 nan 0.000 0.578 564 D N 0.619 121.054 120.400 0.059 0.000 2.563 564 D HA 0.179 4.819 4.640 0.000 0.000 0.222 564 D C 1.005 177.340 176.300 0.058 0.000 1.145 564 D CA 0.075 54.112 54.000 0.061 0.000 1.001 564 D CB 0.058 40.909 40.800 0.084 0.000 1.049 564 D HN 0.376 nan 8.370 nan 0.000 0.515 565 M N 1.239 120.859 119.600 0.033 0.000 2.682 565 M HA 0.061 4.541 4.480 0.000 0.000 0.235 565 M C 1.529 177.845 176.300 0.027 0.000 1.114 565 M CA 0.423 55.736 55.300 0.022 0.000 1.053 565 M CB 0.391 32.994 32.600 0.004 0.000 1.599 565 M HN 0.160 nan 8.290 nan 0.000 0.520 566 R N 0.368 120.892 120.500 0.039 0.000 2.056 566 R HA 0.117 4.457 4.340 0.000 0.000 0.215 566 R C 1.269 177.606 176.300 0.062 0.000 1.205 566 R CA 0.739 56.863 56.100 0.040 0.000 1.020 566 R CB 0.268 30.588 30.300 0.033 0.000 0.911 566 R HN 0.161 nan 8.270 nan 0.000 0.451 567 K N 0.415 120.869 120.400 0.089 0.000 2.413 567 K HA 0.207 4.527 4.320 0.000 0.000 0.204 567 K C 0.185 176.917 176.600 0.220 0.000 1.041 567 K CA -0.203 56.158 56.287 0.123 0.000 1.082 567 K CB 1.740 34.300 32.500 0.100 0.000 0.871 567 K HN 0.143 nan 8.250 nan 0.000 0.535 568 G N 1.142 110.065 108.800 0.206 0.000 2.391 568 G HA2 -0.076 3.884 3.960 0.000 0.000 0.234 568 G HA3 -0.076 3.884 3.960 0.000 0.000 0.234 568 G C -0.011 175.137 174.900 0.413 0.000 1.284 568 G CA 0.275 45.524 45.100 0.249 0.000 0.873 568 G HN 0.524 nan 8.290 nan 0.000 0.549 569 Y N -1.147 119.261 120.300 0.179 0.000 2.810 569 Y HA 0.278 4.828 4.550 0.000 0.000 0.244 569 Y C 1.544 177.458 175.900 0.024 0.000 1.092 569 Y CA 0.017 58.175 58.100 0.095 0.000 1.130 569 Y CB -0.342 38.117 38.460 -0.002 0.000 1.219 569 Y HN 0.519 nan 8.280 nan 0.000 0.616 570 T N -3.278 111.251 114.554 -0.042 0.000 2.995 570 T HA -0.193 4.157 4.350 0.000 0.000 0.269 570 T C 1.619 176.323 174.700 0.007 0.000 1.091 570 T CA 1.658 63.706 62.100 -0.086 0.000 1.128 570 T CB -0.621 68.226 68.868 -0.036 0.000 0.891 570 T HN 0.717 nan 8.240 nan 0.000 0.492 571 H N 2.557 121.618 119.070 -0.015 0.000 2.321 571 H HA 0.049 4.605 4.556 0.000 0.000 0.300 571 H C 0.914 176.249 175.328 0.013 0.000 1.087 571 H CA 1.134 57.181 56.048 -0.002 0.000 1.319 571 H CB -0.836 28.937 29.762 0.019 0.000 1.379 571 H HN 0.703 nan 8.280 nan 0.000 0.501 572 E N 1.180 121.141 120.200 -0.399 0.000 2.385 572 E HA 0.342 4.692 4.350 0.000 0.000 0.254 572 E C 1.249 177.804 176.600 -0.074 0.000 1.228 572 E CA -0.026 56.262 56.400 -0.186 0.000 0.956 572 E CB 1.405 31.000 29.700 -0.175 0.000 1.116 572 E HN 0.300 nan 8.360 nan 0.000 0.507 573 L N -1.837 119.386 121.223 0.001 0.000 3.737 573 L HA -0.353 3.987 4.340 0.000 0.000 0.370 573 L C 0.465 177.326 176.870 -0.016 0.000 0.709 573 L CA 1.725 56.578 54.840 0.022 0.000 2.983 573 L CB -1.021 41.045 42.059 0.012 0.000 0.704 573 L HN 0.703 nan 8.230 nan 0.000 0.728 574 L N 0.415 121.600 121.223 -0.063 0.000 2.693 574 L HA 0.442 4.782 4.340 0.000 0.000 0.235 574 L C 1.293 178.104 176.870 -0.098 0.000 1.127 574 L CA 0.316 55.087 54.840 -0.115 0.000 0.914 574 L CB 0.395 42.326 42.059 -0.215 0.000 1.193 574 L HN 0.666 nan 8.230 nan 0.000 0.502 575 G N 1.587 110.356 108.800 -0.052 0.000 2.422 575 G HA2 -0.207 3.753 3.960 0.000 0.000 0.290 575 G HA3 -0.207 3.753 3.960 0.000 0.000 0.290 575 G C -0.143 174.743 174.900 -0.024 0.000 1.059 575 G CA 0.319 45.401 45.100 -0.029 0.000 1.242 575 G HN 0.219 nan 8.290 nan 0.000 0.520 576 T N 1.468 116.024 114.554 0.004 0.000 2.900 576 T HA 0.564 4.914 4.350 0.000 0.000 0.303 576 T C 0.169 174.919 174.700 0.085 0.000 1.142 576 T CA -0.478 61.639 62.100 0.028 0.000 1.007 576 T CB 1.442 70.314 68.868 0.007 0.000 1.156 576 T HN 0.745 nan 8.240 nan 0.000 0.490 577 N N 1.330 120.069 118.700 0.066 0.000 2.483 577 N HA 0.147 4.887 4.740 0.000 0.000 0.269 577 N C 0.061 175.610 175.510 0.065 0.000 1.209 577 N CA -0.414 52.681 53.050 0.075 0.000 0.969 577 N CB 0.561 39.072 38.487 0.040 0.000 1.173 577 N HN 0.453 nan 8.380 nan 0.000 0.475 578 N N 0.011 118.733 118.700 0.037 0.000 2.268 578 N HA 0.074 4.814 4.740 0.000 0.000 0.204 578 N C -0.873 174.598 175.510 -0.065 0.000 1.124 578 N CA -0.281 52.714 53.050 -0.092 0.000 0.838 578 N CB 0.042 38.353 38.487 -0.293 0.000 0.994 578 N HN 0.361 nan 8.380 nan 0.000 0.489 579 V N 1.884 121.784 119.914 -0.023 0.000 2.529 579 V HA 0.021 4.141 4.120 0.000 0.000 0.292 579 V C 0.336 176.416 176.094 -0.024 0.000 1.028 579 V CA -0.408 61.880 62.300 -0.019 0.000 1.074 579 V CB 0.183 32.002 31.823 -0.006 0.000 0.958 579 V HN 0.427 nan 8.190 nan 0.000 0.481 580 N N 3.253 121.937 118.700 -0.027 0.000 2.696 580 N HA -0.148 4.592 4.740 0.000 0.000 0.256 580 N C 0.389 175.881 175.510 -0.030 0.000 1.031 580 N CA 1.067 54.100 53.050 -0.029 0.000 0.730 580 N CB -0.690 37.779 38.487 -0.029 0.000 0.894 580 N HN 1.017 nan 8.380 nan 0.000 0.544 581 G N -0.621 108.158 108.800 -0.035 0.000 2.510 581 G HA2 0.373 4.333 3.960 0.000 0.000 0.280 581 G HA3 0.373 4.333 3.960 0.000 0.000 0.280 581 G C 1.329 176.221 174.900 -0.014 0.000 1.386 581 G CA -0.212 44.870 45.100 -0.031 0.000 1.047 581 G HN 0.270 nan 8.290 nan 0.000 0.527 582 L N 0.338 121.565 121.223 0.007 0.000 2.013 582 L HA -0.151 4.189 4.340 0.000 0.000 0.212 582 L C 3.028 179.917 176.870 0.032 0.000 1.073 582 L CA 2.890 57.754 54.840 0.040 0.000 0.753 582 L CB -0.731 41.374 42.059 0.076 0.000 0.890 582 L HN 0.573 nan 8.230 nan 0.000 0.432 583 S N -0.911 114.795 115.700 0.009 0.000 2.359 583 S HA -0.285 4.185 4.470 0.000 0.000 0.223 583 S C 1.891 176.491 174.600 -0.001 0.000 1.039 583 S CA 1.831 60.032 58.200 0.001 0.000 1.042 583 S CB -0.389 62.804 63.200 -0.013 0.000 0.915 583 S HN 0.630 nan 8.310 nan 0.000 0.439 584 E N 1.080 121.273 120.200 -0.011 0.000 2.031 584 E HA -0.036 4.314 4.350 0.000 0.000 0.193 584 E C 2.033 178.624 176.600 -0.015 0.000 0.994 584 E CA 1.592 57.983 56.400 -0.015 0.000 0.800 584 E CB -0.507 29.179 29.700 -0.023 0.000 0.752 584 E HN 0.648 nan 8.360 nan 0.000 0.447 585 I N 0.600 121.160 120.570 -0.018 0.000 2.113 585 I HA -0.354 3.816 4.170 0.000 0.000 0.242 585 I C 2.253 178.365 176.117 -0.009 0.000 1.064 585 I CA 1.263 62.547 61.300 -0.027 0.000 1.320 585 I CB -0.441 37.540 38.000 -0.031 0.000 1.028 585 I HN 0.108 nan 8.210 nan 0.000 0.406 586 L N 0.095 121.330 121.223 0.019 0.000 2.046 586 L HA -0.213 4.127 4.340 0.000 0.000 0.208 586 L C 2.538 179.419 176.870 0.018 0.000 1.077 586 L CA 1.471 56.333 54.840 0.037 0.000 0.747 586 L CB -0.494 41.603 42.059 0.064 0.000 0.896 586 L HN 0.230 nan 8.230 nan 0.000 0.432 587 I N -0.252 120.322 120.570 0.007 0.000 2.567 587 I HA -0.206 3.964 4.170 0.000 0.000 0.257 587 I C 1.619 177.733 176.117 -0.004 0.000 1.184 587 I CA 1.245 62.545 61.300 0.000 0.000 1.451 587 I CB -0.320 37.678 38.000 -0.004 0.000 1.089 587 I HN 0.548 nan 8.210 nan 0.000 0.441 588 G N -0.303 108.492 108.800 -0.009 0.000 2.184 588 G HA2 -0.271 3.689 3.960 0.000 0.000 0.206 588 G HA3 -0.271 3.689 3.960 0.000 0.000 0.206 588 G C 0.810 175.696 174.900 -0.024 0.000 0.995 588 G CA 0.417 45.507 45.100 -0.017 0.000 0.651 588 G HN 0.357 nan 8.290 nan 0.000 0.511 589 Q N 0.295 120.081 119.800 -0.023 0.000 1.961 589 Q HA 0.242 4.582 4.340 0.000 0.000 0.197 589 Q C 1.832 177.810 176.000 -0.036 0.000 0.977 589 Q CA 1.130 56.918 55.803 -0.026 0.000 0.830 589 Q CB -0.375 28.351 28.738 -0.021 0.000 0.896 589 Q HN 0.689 nan 8.270 nan 0.000 0.437 590 G N 1.282 110.058 108.800 -0.040 0.000 2.554 590 G HA2 -0.021 3.939 3.960 0.000 0.000 0.238 590 G HA3 -0.021 3.939 3.960 0.000 0.000 0.238 590 G C -0.630 174.221 174.900 -0.081 0.000 1.259 590 G CA -0.393 44.674 45.100 -0.055 0.000 0.843 590 G HN 0.357 nan 8.290 nan 0.000 0.582 591 D N 0.108 120.445 120.400 -0.104 0.000 2.354 591 D HA 0.205 4.845 4.640 0.000 0.000 0.247 591 D C 1.386 177.542 176.300 -0.240 0.000 1.138 591 D CA -0.567 53.343 54.000 -0.150 0.000 0.958 591 D CB 1.365 42.081 40.800 -0.140 0.000 1.144 591 D HN 0.130 nan 8.370 nan 0.000 0.458 592 I N 0.434 120.798 120.570 -0.343 0.000 2.494 592 I HA -0.160 4.010 4.170 0.000 0.000 0.250 592 I C 2.066 177.506 176.117 -1.129 0.000 1.112 592 I CA 0.579 61.527 61.300 -0.587 0.000 1.438 592 I CB -0.030 37.690 38.000 -0.467 0.000 1.111 592 I HN 0.418 nan 8.210 nan 0.000 0.431 593 T N -0.412 113.618 114.554 -0.874 0.000 2.777 593 T HA -0.129 4.221 4.350 0.000 0.000 0.266 593 T C 1.755 176.262 174.700 -0.321 0.000 1.040 593 T CA 1.923 63.600 62.100 -0.705 0.000 1.141 593 T CB -0.588 68.132 68.868 -0.248 0.000 0.868 593 T HN 0.314 nan 8.240 nan 0.000 0.444 594 T N 1.782 116.197 114.554 -0.232 0.000 2.985 594 T HA 0.279 4.629 4.350 0.000 0.000 0.266 594 T C 2.477 177.139 174.700 -0.063 0.000 1.076 594 T CA 0.598 62.646 62.100 -0.087 0.000 1.135 594 T CB -0.592 68.233 68.868 -0.072 0.000 0.890 594 T HN 0.429 nan 8.240 nan 0.000 0.480 595 A N 2.452 125.176 122.820 -0.159 0.000 1.916 595 A HA -0.045 4.275 4.320 0.000 0.000 0.224 595 A C 1.683 179.285 177.584 0.030 0.000 1.366 595 A CA 1.658 53.639 52.037 -0.093 0.000 0.692 595 A CB -1.496 17.398 19.000 -0.177 0.000 0.841 595 A HN 0.737 nan 8.150 nan 0.000 0.480 596 A N -0.281 122.631 122.820 0.154 0.000 2.540 596 A HA 0.407 4.727 4.320 0.000 0.000 0.239 596 A C 0.297 177.963 177.584 0.137 0.000 1.061 596 A CA 0.409 52.573 52.037 0.212 0.000 0.758 596 A CB -0.056 19.201 19.000 0.427 0.000 0.991 596 A HN 0.529 nan 8.150 nan 0.000 0.502 597 K N 3.175 123.626 120.400 0.085 0.000 2.324 597 K HA 0.489 4.809 4.320 0.000 0.000 0.253 597 K C -2.988 173.628 176.600 0.027 0.000 0.932 597 K CA -1.805 54.511 56.287 0.048 0.000 0.799 597 K CB 1.970 34.482 32.500 0.020 0.000 1.154 597 K HN 0.375 nan 8.250 nan 0.000 0.425 598 P HA 0.047 nan 4.420 nan 0.000 0.279 598 P C -0.419 176.842 177.300 -0.064 0.000 1.239 598 P CA -0.347 62.754 63.100 0.002 0.000 0.789 598 P CB 0.860 32.575 31.700 0.024 0.000 0.933 599 T N -2.184 112.284 114.554 -0.144 0.000 2.910 599 T HA 0.238 4.588 4.350 0.000 0.000 0.279 599 T C 1.349 175.968 174.700 -0.134 0.000 0.989 599 T CA -0.220 61.745 62.100 -0.225 0.000 0.968 599 T CB 0.276 68.813 68.868 -0.551 0.000 1.135 599 T HN 0.294 nan 8.240 nan 0.000 0.562 600 S N -0.590 115.039 115.700 -0.118 0.000 2.537 600 S HA 0.017 4.487 4.470 0.000 0.000 0.240 600 S C 0.464 175.050 174.600 -0.023 0.000 0.981 600 S CA 0.192 58.361 58.200 -0.051 0.000 0.948 600 S CB -0.994 62.187 63.200 -0.032 0.000 0.759 600 S HN 0.585 nan 8.310 nan 0.000 0.531 601 I N 1.832 122.379 120.570 -0.037 0.000 2.412 601 I HA 0.570 4.740 4.170 0.000 0.000 0.296 601 I C 0.449 176.621 176.117 0.092 0.000 0.987 601 I CA -0.590 60.751 61.300 0.069 0.000 1.180 601 I CB 1.400 39.541 38.000 0.235 0.000 1.340 601 I HN 0.151 nan 8.210 nan 0.000 0.455 602 A N 4.896 127.773 122.820 0.096 0.000 2.371 602 A HA 0.425 4.745 4.320 0.000 0.000 0.257 602 A C 0.822 178.485 177.584 0.132 0.000 1.089 602 A CA -0.238 51.854 52.037 0.091 0.000 0.794 602 A CB 0.006 19.043 19.000 0.061 0.000 1.029 602 A HN 0.857 nan 8.150 nan 0.000 0.488 603 K N -1.315 119.162 120.400 0.127 0.000 3.274 603 K HA -0.188 4.132 4.320 0.000 0.000 0.300 603 K C -0.676 176.067 176.600 0.239 0.000 1.230 603 K CA 1.294 57.668 56.287 0.145 0.000 0.884 603 K CB -1.371 31.184 32.500 0.092 0.000 1.242 603 K HN 0.600 nan 8.250 nan 0.000 0.467 604 F N 2.135 122.119 119.950 0.057 0.000 2.552 604 F HA 0.353 4.880 4.527 0.000 0.000 0.369 604 F C -0.763 175.060 175.800 0.038 0.000 1.112 604 F CA -1.779 56.242 58.000 0.036 0.000 1.129 604 F CB 0.560 39.564 39.000 0.007 0.000 1.360 604 F HN -0.150 nan 8.300 nan 0.000 0.473 605 D N 4.590 125.146 120.400 0.261 0.000 2.229 605 D HA 0.502 5.142 4.640 0.000 0.000 0.249 605 D C -0.969 175.344 176.300 0.023 0.000 1.027 605 D CA -0.174 53.881 54.000 0.093 0.000 0.923 605 D CB 2.723 43.638 40.800 0.192 0.000 1.174 605 D HN 0.526 nan 8.370 nan 0.000 0.443 606 L N 0.627 121.834 121.223 -0.026 0.000 2.388 606 L HA 0.539 4.879 4.340 0.000 0.000 0.264 606 L C -1.469 175.409 176.870 0.013 0.000 0.998 606 L CA -0.520 54.310 54.840 -0.015 0.000 0.817 606 L CB 1.810 43.825 42.059 -0.074 0.000 1.338 606 L HN 0.339 nan 8.230 nan 0.000 0.414 607 I N 6.526 127.111 120.570 0.025 0.000 2.405 607 I HA 0.376 4.546 4.170 0.000 0.000 0.280 607 I C -2.107 174.029 176.117 0.032 0.000 1.027 607 I CA -1.722 59.599 61.300 0.035 0.000 1.161 607 I CB 1.407 39.438 38.000 0.052 0.000 1.300 607 I HN 0.488 nan 8.210 nan 0.000 0.463 608 P HA 0.129 nan 4.420 nan 0.000 0.275 608 P C 0.342 177.634 177.300 -0.013 0.000 1.266 608 P CA -0.392 62.715 63.100 0.012 0.000 0.793 608 P CB 0.661 32.356 31.700 -0.007 0.000 1.074 609 R N 0.162 120.646 120.500 -0.028 0.000 2.105 609 R HA 0.087 4.427 4.340 0.000 0.000 0.239 609 R C 1.286 177.557 176.300 -0.050 0.000 1.135 609 R CA 0.976 57.063 56.100 -0.022 0.000 0.967 609 R CB -1.469 28.829 30.300 -0.004 0.000 0.861 609 R HN 0.677 nan 8.270 nan 0.000 0.442 610 G N 0.180 108.912 108.800 -0.112 0.000 2.627 610 G HA2 -0.299 3.661 3.960 0.000 0.000 0.214 610 G HA3 -0.299 3.661 3.960 0.000 0.000 0.214 610 G C -1.345 173.495 174.900 -0.100 0.000 1.331 610 G CA -0.134 44.909 45.100 -0.096 0.000 0.891 610 G HN 0.436 nan 8.290 nan 0.000 0.539 611 Q N -0.508 119.254 119.800 -0.062 0.000 2.332 611 Q HA 0.414 4.754 4.340 0.000 0.000 0.263 611 Q C 0.763 176.746 176.000 -0.027 0.000 0.979 611 Q CA -0.431 55.346 55.803 -0.043 0.000 0.885 611 Q CB 0.912 29.634 28.738 -0.027 0.000 1.218 611 Q HN 0.712 nan 8.270 nan 0.000 0.405 612 V N 7.817 127.722 119.914 -0.015 0.000 2.452 612 V HA 0.008 4.128 4.120 0.000 0.000 0.286 612 V C -1.694 174.397 176.094 -0.004 0.000 0.995 612 V CA -0.514 61.784 62.300 -0.003 0.000 1.116 612 V CB -0.210 31.618 31.823 0.009 0.000 0.954 612 V HN 0.750 nan 8.190 nan 0.000 0.473 613 P HA 0.357 nan 4.420 nan 0.000 0.278 613 P C -2.105 175.193 177.300 -0.004 0.000 1.258 613 P CA -1.893 61.203 63.100 -0.006 0.000 0.811 613 P CB 0.804 32.500 31.700 -0.007 0.000 1.063 614 P HA -0.012 nan 4.420 nan 0.000 0.231 614 P C 0.006 177.302 177.300 -0.007 0.000 1.168 614 P CA 1.000 64.098 63.100 -0.004 0.000 0.779 614 P CB 0.121 31.819 31.700 -0.004 0.000 0.844 615 N N -0.945 117.750 118.700 -0.009 0.000 2.813 615 N HA 0.191 4.931 4.740 0.000 0.000 0.282 615 N C -2.484 173.015 175.510 -0.019 0.000 1.748 615 N CA -1.932 51.110 53.050 -0.012 0.000 0.860 615 N CB 0.808 39.288 38.487 -0.010 0.000 1.204 615 N HN -0.056 nan 8.380 nan 0.000 0.490 616 P HA -0.138 nan 4.420 nan 0.000 0.214 616 P C 1.560 178.829 177.300 -0.052 0.000 1.162 616 P CA 1.732 64.814 63.100 -0.031 0.000 0.879 616 P CB 0.169 31.856 31.700 -0.022 0.000 0.786 617 S N -0.215 115.457 115.700 -0.047 0.000 2.383 617 S HA -0.205 4.265 4.470 0.000 0.000 0.229 617 S C 1.832 176.399 174.600 -0.056 0.000 1.030 617 S CA 1.375 59.541 58.200 -0.057 0.000 1.002 617 S CB -1.333 61.843 63.200 -0.041 0.000 0.829 617 S HN 0.119 nan 8.310 nan 0.000 0.467 618 E N 1.640 121.818 120.200 -0.037 0.000 2.106 618 E HA 0.099 4.449 4.350 0.000 0.000 0.192 618 E C 2.038 178.623 176.600 -0.025 0.000 0.984 618 E CA 0.829 57.214 56.400 -0.024 0.000 0.806 618 E CB -0.477 29.214 29.700 -0.015 0.000 0.750 618 E HN 0.482 nan 8.360 nan 0.000 0.458 619 L N -0.017 121.186 121.223 -0.034 0.000 2.056 619 L HA -0.129 4.212 4.340 0.000 0.000 0.207 619 L C 2.143 178.982 176.870 -0.052 0.000 1.078 619 L CA 0.859 55.684 54.840 -0.026 0.000 0.749 619 L CB -0.360 41.687 42.059 -0.020 0.000 0.901 619 L HN 0.181 nan 8.230 nan 0.000 0.433 620 L N -1.209 119.924 121.223 -0.150 0.000 2.275 620 L HA -0.189 4.151 4.340 0.000 0.000 0.215 620 L C 2.439 179.200 176.870 -0.181 0.000 1.119 620 L CA 0.728 55.349 54.840 -0.365 0.000 0.790 620 L CB -0.285 41.483 42.059 -0.485 0.000 0.919 620 L HN 0.284 nan 8.230 nan 0.000 0.443 621 M N -0.202 119.362 119.600 -0.060 0.000 2.476 621 M HA -0.041 4.439 4.480 0.000 0.000 0.262 621 M C 1.442 177.780 176.300 0.063 0.000 1.079 621 M CA 0.407 55.717 55.300 0.016 0.000 1.104 621 M CB -0.095 32.508 32.600 0.005 0.000 1.409 621 M HN 0.306 nan 8.290 nan 0.000 0.467 622 S N 0.292 116.027 115.700 0.059 0.000 2.584 622 S HA -0.019 4.451 4.470 0.000 0.000 0.270 622 S C 1.094 175.762 174.600 0.112 0.000 1.346 622 S CA 0.005 58.250 58.200 0.075 0.000 1.018 622 S CB 0.491 63.727 63.200 0.060 0.000 0.899 622 S HN 0.594 nan 8.310 nan 0.000 0.542 623 E N 1.554 121.804 120.200 0.084 0.000 2.274 623 E HA -0.173 4.177 4.350 0.000 0.000 0.194 623 E C 1.928 178.560 176.600 0.053 0.000 0.996 623 E CA 0.560 57.007 56.400 0.079 0.000 0.840 623 E CB -0.243 29.493 29.700 0.060 0.000 0.772 623 E HN 0.762 nan 8.360 nan 0.000 0.491 624 R N 0.215 120.747 120.500 0.053 0.000 2.120 624 R HA -0.133 4.207 4.340 0.000 0.000 0.234 624 R C 1.953 178.271 176.300 0.029 0.000 1.123 624 R CA 1.285 57.403 56.100 0.030 0.000 0.975 624 R CB -0.424 29.895 30.300 0.030 0.000 0.866 624 R HN 0.258 nan 8.270 nan 0.000 0.446 625 F N 0.408 120.312 119.950 -0.076 0.000 2.113 625 F HA -0.020 4.507 4.527 0.000 0.000 0.297 625 F C 2.053 177.714 175.800 -0.232 0.000 1.103 625 F CA 1.472 59.392 58.000 -0.133 0.000 1.248 625 F CB -0.580 38.336 39.000 -0.141 0.000 0.999 625 F HN 0.091 nan 8.300 nan 0.000 0.475 626 A N -0.076 122.585 122.820 -0.265 0.000 1.972 626 A HA -0.200 4.120 4.320 0.000 0.000 0.219 626 A C 2.103 179.577 177.584 -0.184 0.000 1.169 626 A CA 1.868 53.704 52.037 -0.334 0.000 0.635 626 A CB -0.868 18.123 19.000 -0.016 0.000 0.810 626 A HN 0.563 nan 8.150 nan 0.000 0.446 627 E N -0.807 119.331 120.200 -0.103 0.000 2.051 627 E HA -0.198 4.152 4.350 0.000 0.000 0.192 627 E C 1.974 178.555 176.600 -0.033 0.000 0.991 627 E CA 1.311 57.686 56.400 -0.041 0.000 0.799 627 E CB -0.271 29.414 29.700 -0.026 0.000 0.748 627 E HN 0.539 nan 8.360 nan 0.000 0.449 628 L N 0.683 121.838 121.223 -0.113 0.000 2.017 628 L HA -0.169 4.171 4.340 0.000 0.000 0.208 628 L C 2.220 179.074 176.870 -0.027 0.000 1.073 628 L CA 1.464 56.267 54.840 -0.061 0.000 0.745 628 L CB -0.401 41.564 42.059 -0.156 0.000 0.894 628 L HN -0.045 nan 8.230 nan 0.000 0.432 629 V N 0.404 120.143 119.914 -0.293 0.000 2.343 629 V HA -0.314 3.806 4.120 0.000 0.000 0.247 629 V C 2.445 178.493 176.094 -0.076 0.000 1.051 629 V CA 2.020 64.171 62.300 -0.247 0.000 1.036 629 V CB -1.135 30.441 31.823 -0.412 0.000 0.654 629 V HN 0.676 nan 8.190 nan 0.000 0.451 630 N N -0.743 117.933 118.700 -0.039 0.000 2.120 630 N HA -0.256 4.484 4.740 0.000 0.000 0.188 630 N C 1.610 177.156 175.510 0.060 0.000 1.024 630 N CA 1.989 55.048 53.050 0.016 0.000 0.852 630 N CB -0.373 38.132 38.487 0.030 0.000 1.003 630 N HN 0.611 nan 8.380 nan 0.000 0.424 631 W N 1.226 122.497 121.300 -0.049 0.000 2.353 631 W HA -0.045 4.615 4.660 0.000 0.000 0.319 631 W C 2.325 178.861 176.519 0.029 0.000 1.207 631 W CA 2.464 59.801 57.345 -0.014 0.000 1.291 631 W CB -0.944 28.506 29.460 -0.017 0.000 1.159 631 W HN 0.146 nan 8.180 nan 0.000 0.478 632 A N 0.006 122.781 122.820 -0.075 0.000 1.917 632 A HA -0.299 4.021 4.320 0.000 0.000 0.219 632 A C 2.156 179.621 177.584 -0.199 0.000 1.182 632 A CA 2.738 54.605 52.037 -0.284 0.000 0.633 632 A CB -1.654 17.322 19.000 -0.040 0.000 0.819 632 A HN 0.427 nan 8.150 nan 0.000 0.448 633 S N -0.699 114.928 115.700 -0.123 0.000 2.370 633 S HA -0.198 4.272 4.470 0.000 0.000 0.226 633 S C 2.052 176.581 174.600 -0.119 0.000 1.033 633 S CA 1.811 59.958 58.200 -0.089 0.000 1.011 633 S CB -0.249 62.917 63.200 -0.056 0.000 0.852 633 S HN 0.454 nan 8.310 nan 0.000 0.457 634 K N 2.043 122.343 120.400 -0.167 0.000 2.057 634 K HA 0.157 4.477 4.320 0.000 0.000 0.206 634 K C 1.856 178.298 176.600 -0.263 0.000 1.050 634 K CA 1.085 57.267 56.287 -0.176 0.000 0.935 634 K CB -0.966 31.452 32.500 -0.137 0.000 0.715 634 K HN 0.507 nan 8.250 nan 0.000 0.439 635 N N -0.459 117.965 118.700 -0.460 0.000 2.463 635 N HA -0.037 4.703 4.740 0.000 0.000 0.181 635 N C -0.238 174.890 175.510 -0.638 0.000 1.078 635 N CA 0.440 53.132 53.050 -0.597 0.000 0.902 635 N CB 0.327 38.211 38.487 -1.004 0.000 0.970 635 N HN 0.153 nan 8.380 nan 0.000 0.451 636 Y N -0.216 119.903 120.300 -0.302 0.000 2.570 636 Y HA 0.213 4.763 4.550 0.000 0.000 0.345 636 Y C 0.954 176.773 175.900 -0.134 0.000 1.014 636 Y CA -1.040 56.946 58.100 -0.191 0.000 1.063 636 Y CB 1.410 39.763 38.460 -0.179 0.000 1.272 636 Y HN -0.235 nan 8.280 nan 0.000 0.477 637 D N 0.730 121.167 120.400 0.062 0.000 2.123 637 D HA -0.009 4.631 4.640 0.000 0.000 0.200 637 D C -0.359 175.952 176.300 0.019 0.000 0.976 637 D CA 1.647 55.658 54.000 0.019 0.000 0.831 637 D CB 0.474 41.287 40.800 0.021 0.000 0.974 637 D HN 0.231 nan 8.370 nan 0.000 0.469 638 L N 0.075 121.320 121.223 0.037 0.000 2.455 638 L HA 0.275 4.615 4.340 0.000 0.000 0.264 638 L C -1.351 175.499 176.870 -0.033 0.000 0.968 638 L CA -0.581 54.254 54.840 -0.008 0.000 0.827 638 L CB 2.900 44.944 42.059 -0.024 0.000 1.317 638 L HN -0.355 nan 8.230 nan 0.000 0.407 639 V N 4.744 124.624 119.914 -0.056 0.000 2.409 639 V HA 0.509 4.629 4.120 0.000 0.000 0.291 639 V C -0.597 175.457 176.094 -0.066 0.000 1.020 639 V CA -0.540 61.709 62.300 -0.085 0.000 0.848 639 V CB 1.607 33.382 31.823 -0.081 0.000 0.990 639 V HN 0.425 nan 8.190 nan 0.000 0.430 640 L N 6.031 127.213 121.223 -0.069 0.000 2.322 640 L HA 0.607 4.947 4.340 0.000 0.000 0.281 640 L C -0.400 176.465 176.870 -0.010 0.000 1.014 640 L CA 0.046 54.859 54.840 -0.046 0.000 0.815 640 L CB 1.686 43.703 42.059 -0.070 0.000 1.247 640 L HN 0.502 nan 8.230 nan 0.000 0.421 641 I N 2.372 122.952 120.570 0.016 0.000 2.382 641 I HA 0.249 4.419 4.170 0.000 0.000 0.285 641 I C -0.655 175.497 176.117 0.058 0.000 1.007 641 I CA -0.647 60.689 61.300 0.060 0.000 1.142 641 I CB 1.579 39.647 38.000 0.113 0.000 1.289 641 I HN 0.482 nan 8.210 nan 0.000 0.453 642 D N 5.511 125.947 120.400 0.059 0.000 2.277 642 D HA 0.340 4.980 4.640 0.000 0.000 0.249 642 D C -0.117 176.227 176.300 0.072 0.000 1.134 642 D CA 0.108 54.142 54.000 0.056 0.000 0.863 642 D CB 1.063 41.888 40.800 0.043 0.000 1.143 642 D HN 0.616 nan 8.370 nan 0.000 0.458 643 T N 0.933 115.533 114.554 0.077 0.000 2.926 643 T HA 0.760 5.110 4.350 0.000 0.000 0.289 643 T C -2.682 172.067 174.700 0.082 0.000 1.054 643 T CA -2.053 60.096 62.100 0.081 0.000 1.015 643 T CB 1.651 70.578 68.868 0.098 0.000 1.167 643 T HN 0.095 nan 8.240 nan 0.000 0.526 644 P HA 0.365 nan 4.420 nan 0.000 0.274 644 P C -2.624 174.721 177.300 0.075 0.000 1.246 644 P CA -1.746 61.396 63.100 0.070 0.000 0.795 644 P CB -0.696 31.034 31.700 0.050 0.000 1.006 645 P HA 0.025 nan 4.420 nan 0.000 0.268 645 P C 0.838 178.165 177.300 0.045 0.000 1.204 645 P CA -0.003 63.139 63.100 0.069 0.000 0.768 645 P CB 0.539 32.273 31.700 0.057 0.000 0.842 646 I N 3.650 124.251 120.570 0.051 0.000 2.286 646 I HA -0.230 3.940 4.170 0.000 0.000 0.248 646 I C 1.811 177.881 176.117 -0.079 0.000 1.115 646 I CA 1.573 62.842 61.300 -0.052 0.000 1.392 646 I CB -0.570 37.327 38.000 -0.171 0.000 1.065 646 I HN 0.208 nan 8.210 nan 0.000 0.418 647 L N -0.069 121.134 121.223 -0.033 0.000 2.478 647 L HA 0.082 4.422 4.340 0.000 0.000 0.223 647 L C 2.241 179.097 176.870 -0.024 0.000 1.140 647 L CA 1.498 56.319 54.840 -0.032 0.000 0.842 647 L CB -1.123 40.930 42.059 -0.011 0.000 0.953 647 L HN 0.317 nan 8.230 nan 0.000 0.452 648 A N -1.253 121.560 122.820 -0.013 0.000 1.909 648 A HA 0.359 4.679 4.320 0.000 0.000 0.209 648 A C 0.682 178.257 177.584 -0.015 0.000 1.247 648 A CA 0.949 52.982 52.037 -0.007 0.000 0.660 648 A CB 0.094 19.099 19.000 0.008 0.000 0.910 648 A HN 0.087 nan 8.150 nan 0.000 0.465 649 V N -4.318 115.585 119.914 -0.019 0.000 3.007 649 V HA 0.602 4.722 4.120 0.000 0.000 0.311 649 V C 0.727 176.794 176.094 -0.044 0.000 1.120 649 V CA 0.264 62.548 62.300 -0.026 0.000 0.980 649 V CB 1.008 32.824 31.823 -0.013 0.000 1.033 649 V HN 0.205 nan 8.190 nan 0.000 0.429 650 T N 0.470 114.993 114.554 -0.051 0.000 2.962 650 T HA -0.108 4.242 4.350 0.000 0.000 0.270 650 T C 1.163 175.831 174.700 -0.052 0.000 1.088 650 T CA 2.214 64.273 62.100 -0.067 0.000 1.127 650 T CB -0.566 68.266 68.868 -0.059 0.000 0.883 650 T HN 0.969 nan 8.240 nan 0.000 0.493 651 D N 1.681 122.059 120.400 -0.037 0.000 2.268 651 D HA -0.213 4.428 4.640 0.000 0.000 0.189 651 D C 2.282 178.579 176.300 -0.005 0.000 1.010 651 D CA 1.822 55.801 54.000 -0.036 0.000 0.862 651 D CB -0.842 39.941 40.800 -0.028 0.000 0.943 651 D HN 0.558 nan 8.370 nan 0.000 0.451 652 A N 0.508 123.356 122.820 0.047 0.000 1.940 652 A HA -0.068 4.252 4.320 0.000 0.000 0.219 652 A C 2.285 180.007 177.584 0.231 0.000 1.176 652 A CA 2.574 54.705 52.037 0.158 0.000 0.631 652 A CB -0.865 18.292 19.000 0.260 0.000 0.814 652 A HN 0.286 nan 8.150 nan 0.000 0.446 653 A N -0.443 122.440 122.820 0.105 0.000 2.015 653 A HA 0.009 4.329 4.320 0.000 0.000 0.219 653 A C 2.047 179.680 177.584 0.080 0.000 1.163 653 A CA 1.391 53.483 52.037 0.092 0.000 0.646 653 A CB -0.523 18.419 19.000 -0.096 0.000 0.806 653 A HN 0.516 nan 8.150 nan 0.000 0.448 654 I N -0.714 119.878 120.570 0.037 0.000 2.233 654 I HA -0.159 4.011 4.170 0.000 0.000 0.243 654 I C 2.285 178.457 176.117 0.091 0.000 1.093 654 I CA 0.908 62.222 61.300 0.024 0.000 1.380 654 I CB -0.328 37.648 38.000 -0.039 0.000 1.067 654 I HN 0.122 nan 8.210 nan 0.000 0.413 655 V N 1.190 121.156 119.914 0.088 0.000 2.343 655 V HA -0.217 3.903 4.120 0.000 0.000 0.247 655 V C 2.616 178.890 176.094 0.299 0.000 1.051 655 V CA 2.100 64.543 62.300 0.239 0.000 1.036 655 V CB -1.605 30.307 31.823 0.148 0.000 0.654 655 V HN 0.595 nan 8.190 nan 0.000 0.451 656 G N -0.031 108.880 108.800 0.185 0.000 2.499 656 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 656 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 656 G C 1.715 176.637 174.900 0.037 0.000 1.109 656 G CA 0.775 45.946 45.100 0.120 0.000 0.749 656 G HN 0.481 nan 8.290 nan 0.000 0.568 657 R N -0.846 119.621 120.500 -0.054 0.000 2.148 657 R HA -0.011 4.329 4.340 0.000 0.000 0.227 657 R C 1.930 178.029 176.300 -0.336 0.000 1.103 657 R CA 1.323 57.274 56.100 -0.248 0.000 0.983 657 R CB -0.215 29.832 30.300 -0.422 0.000 0.874 657 R HN 0.559 nan 8.270 nan 0.000 0.451 658 H N -1.509 117.633 119.070 0.120 0.000 2.592 658 H HA 0.175 4.731 4.556 0.000 0.000 0.265 658 H C 0.153 175.508 175.328 0.046 0.000 0.955 658 H CA -0.250 55.852 56.048 0.091 0.000 1.175 658 H CB 0.567 30.410 29.762 0.135 0.000 1.433 658 H HN -0.098 nan 8.280 nan 0.000 0.537 659 V N 0.632 120.615 119.914 0.115 0.000 2.743 659 V HA 0.366 4.486 4.120 0.000 0.000 0.301 659 V C 1.273 177.365 176.094 -0.004 0.000 1.057 659 V CA 0.150 62.480 62.300 0.050 0.000 1.006 659 V CB 1.594 33.443 31.823 0.043 0.000 1.024 659 V HN 0.495 nan 8.190 nan 0.000 0.473 660 G N 3.049 111.833 108.800 -0.026 0.000 2.719 660 G HA2 0.178 4.138 3.960 0.000 0.000 0.211 660 G HA3 0.178 4.138 3.960 0.000 0.000 0.211 660 G C 0.383 175.238 174.900 -0.075 0.000 1.140 660 G CA 0.559 45.630 45.100 -0.049 0.000 0.790 660 G HN 0.664 nan 8.290 nan 0.000 0.529 661 T N 0.474 114.976 114.554 -0.087 0.000 2.971 661 T HA 0.541 4.891 4.350 0.000 0.000 0.304 661 T C -1.046 173.570 174.700 -0.139 0.000 1.038 661 T CA -0.351 61.675 62.100 -0.123 0.000 1.007 661 T CB 2.193 70.982 68.868 -0.133 0.000 1.055 661 T HN -0.057 nan 8.240 nan 0.000 0.451 662 T N 3.384 117.827 114.554 -0.185 0.000 2.841 662 T HA 0.716 5.066 4.350 0.000 0.000 0.283 662 T C -1.021 173.533 174.700 -0.244 0.000 1.000 662 T CA -0.651 61.310 62.100 -0.232 0.000 0.977 662 T CB 1.272 69.932 68.868 -0.347 0.000 0.979 662 T HN 0.212 nan 8.240 nan 0.000 0.446 663 L N 2.532 123.632 121.223 -0.205 0.000 2.381 663 L HA 0.665 5.005 4.340 0.000 0.000 0.268 663 L C -0.630 176.175 176.870 -0.109 0.000 0.997 663 L CA -0.672 54.069 54.840 -0.167 0.000 0.818 663 L CB 2.134 44.105 42.059 -0.146 0.000 1.310 663 L HN 0.674 nan 8.230 nan 0.000 0.416 664 M N 2.924 122.489 119.600 -0.059 0.000 2.243 664 M HA 0.600 5.080 4.480 0.000 0.000 0.324 664 M C -1.332 174.994 176.300 0.043 0.000 1.031 664 M CA -0.685 54.617 55.300 0.004 0.000 0.949 664 M CB 1.622 34.240 32.600 0.029 0.000 1.615 664 M HN 0.285 nan 8.290 nan 0.000 0.430 665 V N 3.759 123.710 119.914 0.062 0.000 2.567 665 V HA 0.834 4.954 4.120 0.000 0.000 0.289 665 V C -0.098 176.040 176.094 0.074 0.000 1.049 665 V CA -0.537 61.808 62.300 0.074 0.000 0.969 665 V CB 1.314 33.189 31.823 0.086 0.000 0.995 665 V HN 0.912 nan 8.190 nan 0.000 0.471 666 A N 4.419 127.281 122.820 0.070 0.000 2.427 666 A HA 0.693 5.013 4.320 0.000 0.000 0.298 666 A C -0.433 177.188 177.584 0.062 0.000 1.036 666 A CA -0.803 51.270 52.037 0.060 0.000 0.701 666 A CB 1.173 20.205 19.000 0.054 0.000 1.250 666 A HN 0.802 nan 8.150 nan 0.000 0.412 667 R N 2.115 122.647 120.500 0.054 0.000 2.389 667 R HA 0.265 4.605 4.340 0.000 0.000 0.295 667 R C 0.775 177.116 176.300 0.068 0.000 1.075 667 R CA -0.292 55.846 56.100 0.063 0.000 1.005 667 R CB 0.191 30.521 30.300 0.051 0.000 0.987 667 R HN 0.860 nan 8.270 nan 0.000 0.452 668 Y N 4.068 124.338 120.300 -0.049 0.000 1.791 668 Y HA -0.345 4.205 4.550 0.000 0.000 0.180 668 Y C 1.368 177.219 175.900 -0.081 0.000 0.921 668 Y CA 2.535 60.567 58.100 -0.113 0.000 0.869 668 Y CB -0.504 37.809 38.460 -0.246 0.000 0.820 668 Y HN 0.695 nan 8.280 nan 0.000 0.600 669 A N -0.827 121.683 122.820 -0.517 0.000 2.412 669 A HA 0.372 4.693 4.320 0.000 0.000 0.253 669 A C 1.325 178.817 177.584 -0.152 0.000 1.334 669 A CA 0.636 52.391 52.037 -0.470 0.000 0.929 669 A CB -0.782 18.013 19.000 -0.342 0.000 0.983 669 A HN 0.356 nan 8.150 nan 0.000 0.508 670 V N -0.596 119.265 119.914 -0.087 0.000 2.870 670 V HA 0.026 4.146 4.120 0.000 0.000 0.232 670 V C 0.721 176.793 176.094 -0.036 0.000 1.161 670 V CA 0.418 62.697 62.300 -0.034 0.000 1.204 670 V CB -0.645 31.181 31.823 0.004 0.000 1.003 670 V HN 0.536 nan 8.190 nan 0.000 0.499 671 N N 1.335 120.020 118.700 -0.025 0.000 2.492 671 N HA 0.304 5.044 4.740 0.000 0.000 0.260 671 N C 0.037 175.525 175.510 -0.036 0.000 1.215 671 N CA 0.278 53.318 53.050 -0.017 0.000 0.923 671 N CB 0.769 39.259 38.487 0.005 0.000 1.092 671 N HN 0.586 nan 8.380 nan 0.000 0.448 672 T N -0.737 113.798 114.554 -0.032 0.000 2.927 672 T HA 0.195 4.545 4.350 0.000 0.000 0.281 672 T C 1.038 175.711 174.700 -0.046 0.000 0.998 672 T CA -0.851 61.222 62.100 -0.045 0.000 1.019 672 T CB 0.971 69.816 68.868 -0.039 0.000 1.061 672 T HN 0.326 nan 8.240 nan 0.000 0.518 673 L N 0.682 121.862 121.223 -0.072 0.000 2.083 673 L HA 0.078 4.418 4.340 0.000 0.000 0.209 673 L C 2.285 179.114 176.870 -0.069 0.000 1.083 673 L CA 1.778 56.559 54.840 -0.098 0.000 0.752 673 L CB -0.811 41.131 42.059 -0.194 0.000 0.899 673 L HN 0.563 nan 8.230 nan 0.000 0.433 674 K N -0.017 120.351 120.400 -0.053 0.000 2.155 674 K HA -0.106 4.214 4.320 0.000 0.000 0.203 674 K C 2.053 178.645 176.600 -0.015 0.000 1.052 674 K CA 1.164 57.433 56.287 -0.029 0.000 0.948 674 K CB -0.133 32.353 32.500 -0.023 0.000 0.728 674 K HN 0.526 nan 8.250 nan 0.000 0.448 675 E N 0.145 120.337 120.200 -0.014 0.000 2.051 675 E HA -0.137 4.213 4.350 0.000 0.000 0.192 675 E C 1.976 178.583 176.600 0.012 0.000 0.991 675 E CA 1.187 57.585 56.400 -0.002 0.000 0.799 675 E CB 0.058 29.757 29.700 -0.002 0.000 0.748 675 E HN -0.065 nan 8.360 nan 0.000 0.449 676 V N 1.542 121.463 119.914 0.012 0.000 2.295 676 V HA -0.272 3.848 4.120 0.000 0.000 0.246 676 V C 2.076 178.196 176.094 0.044 0.000 1.049 676 V CA 1.922 64.243 62.300 0.034 0.000 1.024 676 V CB -0.474 31.364 31.823 0.025 0.000 0.648 676 V HN 0.263 nan 8.190 nan 0.000 0.447 677 E N -0.162 120.052 120.200 0.024 0.000 2.077 677 E HA -0.187 4.163 4.350 0.000 0.000 0.193 677 E C 2.295 178.916 176.600 0.034 0.000 0.989 677 E CA 1.797 58.218 56.400 0.034 0.000 0.800 677 E CB -0.313 29.399 29.700 0.021 0.000 0.746 677 E HN 0.602 nan 8.360 nan 0.000 0.452 678 T N 0.833 115.398 114.554 0.018 0.000 2.708 678 T HA -0.141 4.209 4.350 0.000 0.000 0.266 678 T C 2.176 176.876 174.700 0.001 0.000 1.037 678 T CA 1.435 63.537 62.100 0.004 0.000 1.146 678 T CB -0.212 68.652 68.868 -0.007 0.000 0.865 678 T HN 0.059 nan 8.240 nan 0.000 0.435 679 S N 1.488 117.201 115.700 0.022 0.000 2.353 679 S HA -0.065 4.406 4.470 0.000 0.000 0.222 679 S C 1.982 176.650 174.600 0.113 0.000 1.035 679 S CA 0.848 59.070 58.200 0.037 0.000 1.025 679 S CB -0.540 62.724 63.200 0.107 0.000 0.902 679 S HN 0.158 nan 8.310 nan 0.000 0.440 680 L N 1.763 123.087 121.223 0.168 0.000 2.079 680 L HA -0.060 4.280 4.340 0.000 0.000 0.210 680 L C 2.669 179.631 176.870 0.153 0.000 1.081 680 L CA 1.524 56.490 54.840 0.210 0.000 0.752 680 L CB -1.736 40.402 42.059 0.133 0.000 0.896 680 L HN 0.389 nan 8.230 nan 0.000 0.433 681 S N -0.657 115.087 115.700 0.074 0.000 2.348 681 S HA -0.183 4.287 4.470 0.000 0.000 0.221 681 S C 2.194 176.797 174.600 0.006 0.000 1.033 681 S CA 0.776 58.999 58.200 0.038 0.000 1.010 681 S CB -0.028 63.182 63.200 0.016 0.000 0.891 681 S HN 0.337 nan 8.310 nan 0.000 0.442 682 R N -0.067 120.391 120.500 -0.069 0.000 2.117 682 R HA -0.092 4.248 4.340 0.000 0.000 0.243 682 R C 2.053 178.238 176.300 -0.192 0.000 1.143 682 R CA 1.621 57.616 56.100 -0.175 0.000 0.968 682 R CB -1.193 28.927 30.300 -0.299 0.000 0.863 682 R HN 0.557 nan 8.270 nan 0.000 0.444 683 F N 1.146 121.097 119.950 0.002 0.000 2.113 683 F HA -0.143 4.384 4.527 0.000 0.000 0.297 683 F C 2.415 178.214 175.800 -0.002 0.000 1.103 683 F CA 1.079 59.079 58.000 -0.001 0.000 1.248 683 F CB -0.158 38.842 39.000 0.001 0.000 0.999 683 F HN -0.016 nan 8.300 nan 0.000 0.475 684 E N -0.066 120.241 120.200 0.178 0.000 2.204 684 E HA -0.216 4.134 4.350 0.000 0.000 0.194 684 E C 1.937 178.572 176.600 0.059 0.000 0.989 684 E CA 0.687 57.148 56.400 0.101 0.000 0.824 684 E CB -0.286 29.463 29.700 0.081 0.000 0.756 684 E HN 0.395 nan 8.360 nan 0.000 0.477 685 Q N -0.173 119.650 119.800 0.039 0.000 2.291 685 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 685 Q C 0.918 176.925 176.000 0.012 0.000 0.970 685 Q CA 0.939 56.749 55.803 0.013 0.000 0.876 685 Q CB 0.123 28.854 28.738 -0.011 0.000 0.935 685 Q HN 0.055 nan 8.270 nan 0.000 0.455 686 N N -1.146 117.570 118.700 0.027 0.000 2.204 686 N HA 0.128 4.868 4.740 0.000 0.000 0.219 686 N C -0.255 175.285 175.510 0.049 0.000 1.151 686 N CA 0.684 53.751 53.050 0.029 0.000 0.867 686 N CB 0.861 39.361 38.487 0.021 0.000 1.043 686 N HN 0.289 nan 8.380 nan 0.000 0.516 687 G N 0.861 109.692 108.800 0.052 0.000 2.249 687 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 687 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 687 G C -0.217 174.713 174.900 0.051 0.000 1.036 687 G CA 0.337 45.463 45.100 0.042 0.000 0.824 687 G HN 0.332 nan 8.290 nan 0.000 0.504 688 I N 1.458 122.089 120.570 0.101 0.000 2.306 688 I HA 0.333 4.503 4.170 0.000 0.000 0.288 688 I C -2.067 174.065 176.117 0.025 0.000 1.036 688 I CA -2.467 58.882 61.300 0.081 0.000 1.221 688 I CB 1.724 39.834 38.000 0.183 0.000 1.385 688 I HN -0.143 nan 8.210 nan 0.000 0.472 689 P HA 0.143 nan 4.420 nan 0.000 0.276 689 P C -0.690 176.539 177.300 -0.119 0.000 1.243 689 P CA -0.228 62.845 63.100 -0.045 0.000 0.768 689 P CB 0.858 32.534 31.700 -0.039 0.000 0.856 690 V N 5.002 124.846 119.914 -0.116 0.000 2.333 690 V HA 0.151 4.271 4.120 0.000 0.000 0.274 690 V C 1.612 177.640 176.094 -0.109 0.000 1.028 690 V CA -0.233 61.961 62.300 -0.176 0.000 0.851 690 V CB 1.165 32.874 31.823 -0.189 0.000 1.000 690 V HN 0.437 nan 8.190 nan 0.000 0.456 691 K N 3.808 124.111 120.400 -0.161 0.000 2.097 691 K HA 0.092 4.412 4.320 0.000 0.000 0.206 691 K C 0.806 177.356 176.600 -0.085 0.000 1.049 691 K CA 1.545 57.732 56.287 -0.167 0.000 0.933 691 K CB -0.154 32.144 32.500 -0.337 0.000 0.717 691 K HN 0.957 nan 8.250 nan 0.000 0.442 692 G N -2.431 106.305 108.800 -0.105 0.000 2.428 692 G HA2 0.400 4.360 3.960 0.000 0.000 0.304 692 G HA3 0.400 4.360 3.960 0.000 0.000 0.304 692 G C -1.823 173.114 174.900 0.061 0.000 1.303 692 G CA -0.571 44.590 45.100 0.101 0.000 0.825 692 G HN -0.103 nan 8.290 nan 0.000 0.484 693 V N 0.251 120.247 119.914 0.136 0.000 2.628 693 V HA 0.617 4.737 4.120 0.000 0.000 0.306 693 V C -0.409 175.757 176.094 0.121 0.000 1.045 693 V CA -0.596 61.763 62.300 0.098 0.000 0.905 693 V CB 1.695 33.571 31.823 0.087 0.000 0.997 693 V HN 0.596 nan 8.190 nan 0.000 0.436 694 I N 4.485 125.111 120.570 0.093 0.000 2.339 694 I HA 0.385 4.555 4.170 0.000 0.000 0.290 694 I C -0.423 175.744 176.117 0.082 0.000 0.994 694 I CA -0.265 61.093 61.300 0.097 0.000 1.191 694 I CB 1.559 39.612 38.000 0.089 0.000 1.343 694 I HN 0.382 nan 8.210 nan 0.000 0.458 695 L N 6.751 128.018 121.223 0.073 0.000 2.282 695 L HA 0.296 4.636 4.340 0.000 0.000 0.287 695 L C -0.022 176.868 176.870 0.034 0.000 1.075 695 L CA -0.143 54.733 54.840 0.059 0.000 0.839 695 L CB 0.217 42.307 42.059 0.053 0.000 1.219 695 L HN 0.587 nan 8.230 nan 0.000 0.434 696 N N 0.836 119.568 118.700 0.053 0.000 2.476 696 N HA 0.221 4.961 4.740 0.000 0.000 0.275 696 N C 0.267 175.782 175.510 0.010 0.000 1.190 696 N CA -0.006 53.069 53.050 0.041 0.000 0.977 696 N CB 1.281 39.814 38.487 0.077 0.000 1.200 696 N HN 0.406 nan 8.380 nan 0.000 0.515 697 S N -0.336 115.343 115.700 -0.035 0.000 3.614 697 S HA -0.168 4.302 4.470 0.000 0.000 0.360 697 S C 0.048 174.620 174.600 -0.047 0.000 1.023 697 S CA 0.181 58.367 58.200 -0.024 0.000 1.114 697 S CB -1.806 61.411 63.200 0.028 0.000 0.907 697 S HN 0.440 nan 8.310 nan 0.000 0.470 698 I N 1.972 122.331 120.570 -0.352 0.000 2.575 698 I HA 0.440 4.610 4.170 0.000 0.000 0.285 698 I C 0.502 176.150 176.117 -0.781 0.000 1.085 698 I CA -0.053 60.657 61.300 -0.984 0.000 1.403 698 I CB 0.514 37.736 38.000 -1.297 0.000 1.409 698 I HN 0.369 nan 8.210 nan 0.000 0.557 699 F N 3.025 122.517 119.950 -0.763 0.000 2.603 699 F HA 0.701 5.228 4.527 0.000 0.000 0.317 699 F C -0.426 175.194 175.800 -0.299 0.000 1.066 699 F CA -1.424 56.347 58.000 -0.381 0.000 0.941 699 F CB 0.884 39.795 39.000 -0.147 0.000 1.291 699 F HN 0.214 nan 8.300 nan 0.000 0.472 700 R N 1.500 122.083 120.500 0.139 0.000 2.441 700 R HA 0.437 4.777 4.340 0.000 0.000 0.284 700 R C 0.569 176.946 176.300 0.128 0.000 1.070 700 R CA -0.684 55.487 56.100 0.119 0.000 1.047 700 R CB 1.093 31.473 30.300 0.133 0.000 1.016 700 R HN 0.725 nan 8.270 nan 0.000 0.477 701 R N 1.217 121.707 120.500 -0.016 0.000 2.221 701 R HA 0.251 4.591 4.340 0.000 0.000 0.195 701 R C 0.488 176.760 176.300 -0.047 0.000 0.956 701 R CA 0.277 56.333 56.100 -0.074 0.000 1.064 701 R CB 0.254 30.318 30.300 -0.394 0.000 1.049 701 R HN 0.520 nan 8.270 nan 0.000 0.534 702 A N 1.297 124.099 122.820 -0.030 0.000 2.261 702 A HA 0.547 4.867 4.320 0.000 0.000 0.323 702 A C 0.068 177.642 177.584 -0.017 0.000 1.107 702 A CA -0.268 51.763 52.037 -0.011 0.000 0.883 702 A CB 0.981 19.989 19.000 0.013 0.000 1.251 702 A HN 0.232 nan 8.150 nan 0.000 0.502 703 S N -1.760 113.911 115.700 -0.049 0.000 2.865 703 S HA 0.452 4.922 4.470 0.000 0.000 0.240 703 S C 0.546 175.090 174.600 -0.093 0.000 0.795 703 S CA 0.332 58.505 58.200 -0.044 0.000 1.073 703 S CB -0.245 62.947 63.200 -0.013 0.000 1.393 703 S HN 1.353 nan 8.310 nan 0.000 0.491 704 A N 2.177 124.865 122.820 -0.220 0.000 1.838 704 A HA 0.430 4.750 4.320 0.000 0.000 0.215 704 A C 1.319 178.645 177.584 -0.430 0.000 1.273 704 A CA 1.495 53.215 52.037 -0.529 0.000 0.602 704 A CB -0.593 17.789 19.000 -1.031 0.000 0.934 704 A HN 1.011 nan 8.150 nan 0.000 0.461 705 Y N -3.574 116.773 120.300 0.078 0.000 2.580 705 Y HA 0.360 4.910 4.550 0.000 0.000 0.290 705 Y C 0.433 176.381 175.900 0.080 0.000 0.981 705 Y CA -0.129 58.014 58.100 0.071 0.000 1.120 705 Y CB 0.294 38.784 38.460 0.049 0.000 1.415 705 Y HN 0.388 nan 8.280 nan 0.000 0.588 706 Q N 1.303 121.219 119.800 0.194 0.000 2.544 706 Q HA 0.480 4.820 4.340 0.000 0.000 0.291 706 Q C -1.975 174.199 176.000 0.289 0.000 1.068 706 Q CA -0.493 55.363 55.803 0.089 0.000 0.785 706 Q CB 3.178 31.927 28.738 0.019 0.000 1.481 706 Q HN 0.216 nan 8.270 nan 0.000 0.430 707 D N 0.521 121.055 120.400 0.225 0.000 2.927 707 D HA 0.403 5.044 4.640 0.000 0.000 0.219 707 D C -1.490 174.975 176.300 0.276 0.000 1.248 707 D CA -0.006 54.178 54.000 0.305 0.000 0.861 707 D CB 1.203 42.186 40.800 0.305 0.000 1.677 707 D HN 0.643 nan 8.370 nan 0.000 0.511 708 Y N 0.250 120.573 120.300 0.039 0.000 3.366 708 Y HA 0.221 4.771 4.550 0.000 0.000 0.353 708 Y C 0.945 176.820 175.900 -0.043 0.000 0.981 708 Y CA 0.599 58.706 58.100 0.012 0.000 1.144 708 Y CB 0.117 38.592 38.460 0.026 0.000 1.334 708 Y HN 0.678 nan 8.280 nan 0.000 0.506 709 G N 0.556 109.325 108.800 -0.051 0.000 2.234 709 G HA2 -0.345 3.615 3.960 0.000 0.000 0.235 709 G HA3 -0.345 3.615 3.960 0.000 0.000 0.235 709 G C -0.325 174.335 174.900 -0.400 0.000 0.997 709 G CA 0.253 45.267 45.100 -0.144 0.000 0.623 709 G HN 0.585 nan 8.290 nan 0.000 0.514 710 Y N 0.614 120.521 120.300 -0.657 0.000 2.442 710 Y HA 0.696 5.246 4.550 0.000 0.000 0.344 710 Y C -1.070 174.349 175.900 -0.802 0.000 0.976 710 Y CA -1.839 55.832 58.100 -0.716 0.000 1.040 710 Y CB 1.347 39.547 38.460 -0.433 0.000 1.228 710 Y HN 0.373 nan 8.280 nan 0.000 0.451 711 Y N 2.569 122.301 120.300 -0.946 0.000 2.479 711 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 711 Y C -0.948 174.286 175.900 -1.111 0.000 1.055 711 Y CA -1.167 56.371 58.100 -0.935 0.000 1.023 711 Y CB 1.959 40.113 38.460 -0.509 0.000 1.287 711 Y HN 0.623 nan 8.280 nan 0.000 0.447 712 E N 1.464 121.138 120.200 -0.877 0.000 2.292 712 E HA 0.529 4.879 4.350 0.000 0.000 0.272 712 E C -2.067 174.231 176.600 -0.504 0.000 0.881 712 E CA -0.976 55.079 56.400 -0.575 0.000 0.754 712 E CB 1.932 31.476 29.700 -0.261 0.000 1.201 712 E HN 0.591 nan 8.360 nan 0.000 0.425 713 Y N 1.116 121.419 120.300 0.004 0.000 2.341 713 Y HA 0.252 4.802 4.550 0.000 0.000 0.338 713 Y C 0.121 176.072 175.900 0.085 0.000 0.965 713 Y CA -0.862 57.267 58.100 0.049 0.000 1.108 713 Y CB 1.596 40.087 38.460 0.053 0.000 1.180 713 Y HN 0.340 nan 8.280 nan 0.000 0.458 714 E N 3.310 123.647 120.200 0.229 0.000 1.861 714 E HA 0.004 4.354 4.350 0.000 0.000 0.263 714 E C -1.098 175.620 176.600 0.196 0.000 1.137 714 E CA -0.415 56.088 56.400 0.172 0.000 0.944 714 E CB 0.022 29.789 29.700 0.111 0.000 1.092 714 E HN 0.676 nan 8.360 nan 0.000 0.420 715 Y N 3.530 123.873 120.300 0.072 0.000 2.889 715 Y HA 0.026 4.576 4.550 0.000 0.000 0.367 715 Y C 0.616 176.532 175.900 0.026 0.000 1.197 715 Y CA -0.213 57.911 58.100 0.040 0.000 1.993 715 Y CB -0.267 38.211 38.460 0.031 0.000 2.112 715 Y HN 0.176 nan 8.280 nan 0.000 0.413 716 K N 1.571 121.958 120.400 -0.021 0.000 2.453 716 K HA 0.049 4.369 4.320 0.000 0.000 0.280 716 K C 0.323 176.865 176.600 -0.097 0.000 1.045 716 K CA 0.195 56.462 56.287 -0.034 0.000 1.059 716 K CB 0.340 32.827 32.500 -0.021 0.000 0.901 716 K HN 0.370 nan 8.250 nan 0.000 0.475 717 S N 3.623 119.295 115.700 -0.046 0.000 2.576 717 S HA 0.015 4.485 4.470 0.000 0.000 0.272 717 S C -0.433 174.134 174.600 -0.055 0.000 1.352 717 S CA -0.578 57.593 58.200 -0.049 0.000 1.021 717 S CB 0.407 63.601 63.200 -0.009 0.000 0.887 717 S HN 0.623 nan 8.310 nan 0.000 0.542 718 D N 0.946 121.313 120.400 -0.054 0.000 2.283 718 D HA 0.360 5.000 4.640 0.000 0.000 0.248 718 D C 1.127 177.412 176.300 -0.025 0.000 1.072 718 D CA -0.195 53.778 54.000 -0.045 0.000 0.929 718 D CB 0.881 41.652 40.800 -0.048 0.000 1.182 718 D HN 0.482 nan 8.370 nan 0.000 0.433 719 A N 2.744 125.551 122.820 -0.021 0.000 2.023 719 A HA -0.266 4.054 4.320 0.000 0.000 0.223 719 A C 1.144 178.723 177.584 -0.008 0.000 1.180 719 A CA 1.454 53.484 52.037 -0.012 0.000 0.659 719 A CB -0.509 18.485 19.000 -0.011 0.000 0.817 719 A HN 0.523 nan 8.150 nan 0.000 0.466 720 K N 0.000 120.394 120.400 -0.010 0.000 2.780 720 K HA 0.000 4.320 4.320 0.000 0.000 0.191 720 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 720 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 720 K HN 0.000 nan 8.250 nan 0.000 0.543