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 2r4f_1_D DATA FIRST_RESID 458 DATA SEQUENCE GAKFLSDAEI IQLVNXXXXX XXXXETLIET HERGVSIRRQ LLSKKLSEPS DATA SEQUENCE SLQYLPYRDY NYSLVMGACC ENVIGYMPIP VGVAGPLCLD EKEFQVPMAT DATA SEQUENCE TEGCLVASTN RGCRAIGLGG GASSRVLADG MTRGPVVRLP RACDSAEVKA DATA SEQUENCE WLETSEGFAV IKEAFDSTSR FARLQKLHTS IAGRNLYIRF QSRSGDAMGM DATA SEQUENCE NMISKGTEKA LSKLHEYFPE MQILAVSGNY CTDKKPAAIN WIEGRGKSVV DATA SEQUENCE CEAVIPAKVV REVLKTTTEA MIEVNINKNL VGSAMAGSIG GYNAHAANIV DATA SEQUENCE TAIYIACGQD AAQNVGSSNC ITLMEASGPT NEDLYISCTM PSIEIGTVGG DATA SEQUENCE GTNLLPQQAC LQMLGVQGAC KDNPGENARQ LARIVCGTVM AGELSLMAAL DATA SEQUENCE AAG 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 458 G HA2 0.000 nan 3.960 nan 0.000 0.244 458 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 458 G C 0.000 175.018 174.900 0.196 0.000 0.946 458 G CA 0.000 45.243 45.100 0.238 0.000 0.502 459 A N 0.471 123.345 122.820 0.090 0.000 2.132 459 A HA 0.352 4.672 4.320 0.000 0.000 0.213 459 A C 1.890 179.472 177.584 -0.004 0.000 1.154 459 A CA 1.964 54.026 52.037 0.041 0.000 0.753 459 A CB -0.195 18.810 19.000 0.008 0.000 0.826 459 A HN 0.326 nan 8.150 nan 0.000 0.469 460 K N -0.875 119.474 120.400 -0.085 0.000 2.103 460 K HA -0.064 4.256 4.320 0.000 0.000 0.204 460 K C 1.199 177.639 176.600 -0.267 0.000 1.052 460 K CA 1.362 57.504 56.287 -0.242 0.000 0.945 460 K CB -0.234 32.010 32.500 -0.427 0.000 0.722 460 K HN 0.464 nan 8.250 nan 0.000 0.443 461 F N 1.206 121.153 119.950 -0.004 0.000 2.367 461 F HA 0.052 4.580 4.527 0.000 0.000 0.298 461 F C 0.791 176.590 175.800 -0.002 0.000 1.094 461 F CA 0.085 58.084 58.000 -0.002 0.000 1.409 461 F CB -0.022 38.977 39.000 -0.003 0.000 1.064 461 F HN -0.138 nan 8.300 nan 0.000 0.528 462 L N 0.608 121.925 121.223 0.156 0.000 2.395 462 L HA 0.204 4.544 4.340 0.000 0.000 0.269 462 L C 0.887 177.784 176.870 0.045 0.000 1.133 462 L CA -0.724 54.169 54.840 0.088 0.000 0.812 462 L CB 0.770 42.870 42.059 0.068 0.000 1.125 462 L HN 0.036 nan 8.230 nan 0.000 0.452 463 S N 0.019 115.741 115.700 0.037 0.000 2.624 463 S HA 0.118 4.588 4.470 0.000 0.000 0.263 463 S C 0.429 175.036 174.600 0.013 0.000 1.287 463 S CA -0.681 57.532 58.200 0.022 0.000 0.990 463 S CB 1.098 64.311 63.200 0.021 0.000 0.950 463 S HN 0.612 nan 8.310 nan 0.000 0.561 464 D N 1.223 121.627 120.400 0.008 0.000 2.117 464 D HA 0.027 4.667 4.640 0.000 0.000 0.197 464 D C 2.095 178.394 176.300 -0.001 0.000 0.987 464 D CA 1.776 55.777 54.000 0.002 0.000 0.829 464 D CB -0.601 40.200 40.800 0.002 0.000 0.961 464 D HN 0.691 nan 8.370 nan 0.000 0.460 465 A N 0.265 123.086 122.820 0.002 0.000 2.066 465 A HA -0.121 4.200 4.320 0.000 0.000 0.218 465 A C 2.029 179.614 177.584 0.002 0.000 1.157 465 A CA 1.229 53.266 52.037 0.000 0.000 0.670 465 A CB -0.347 18.654 19.000 0.002 0.000 0.804 465 A HN 0.082 nan 8.150 nan 0.000 0.453 466 E N 0.023 120.227 120.200 0.007 0.000 2.152 466 E HA -0.097 4.253 4.350 0.000 0.000 0.192 466 E C 1.704 178.308 176.600 0.006 0.000 0.983 466 E CA 0.980 57.385 56.400 0.009 0.000 0.818 466 E CB -0.110 29.601 29.700 0.017 0.000 0.758 466 E HN 0.521 nan 8.360 nan 0.000 0.467 467 I N 0.367 120.940 120.570 0.004 0.000 2.353 467 I HA -0.161 4.009 4.170 0.000 0.000 0.248 467 I C 2.192 178.306 176.117 -0.005 0.000 1.119 467 I CA 0.942 62.242 61.300 -0.000 0.000 1.417 467 I CB -0.878 37.120 38.000 -0.003 0.000 1.078 467 I HN 0.185 nan 8.210 nan 0.000 0.421 468 I N 0.474 121.040 120.570 -0.007 0.000 2.202 468 I HA -0.260 3.910 4.170 0.000 0.000 0.242 468 I C 2.553 178.665 176.117 -0.008 0.000 1.091 468 I CA 1.116 62.410 61.300 -0.011 0.000 1.368 468 I CB -0.414 37.578 38.000 -0.014 0.000 1.058 468 I HN 0.233 nan 8.210 nan 0.000 0.410 469 Q N 0.171 119.969 119.800 -0.005 0.000 2.364 469 Q HA -0.136 4.204 4.340 0.000 0.000 0.207 469 Q C 2.206 178.205 176.000 -0.002 0.000 0.970 469 Q CA 1.088 56.889 55.803 -0.003 0.000 0.888 469 Q CB -0.173 28.565 28.738 -0.002 0.000 0.951 469 Q HN 0.428 nan 8.270 nan 0.000 0.469 470 L N -0.279 120.943 121.223 -0.002 0.000 2.109 470 L HA -0.108 4.232 4.340 0.000 0.000 0.207 470 L C 2.049 178.918 176.870 -0.003 0.000 1.086 470 L CA 1.098 55.938 54.840 -0.001 0.000 0.760 470 L CB -0.168 41.892 42.059 0.001 0.000 0.910 470 L HN -0.083 nan 8.230 nan 0.000 0.437 471 V N -0.708 119.203 119.914 -0.005 0.000 2.346 471 V HA -0.094 4.027 4.120 0.000 0.000 0.244 471 V C 1.160 177.251 176.094 -0.006 0.000 1.037 471 V CA 1.012 63.309 62.300 -0.006 0.000 1.029 471 V CB -0.817 31.001 31.823 -0.009 0.000 0.663 471 V HN 0.437 nan 8.190 nan 0.000 0.454 483 T N 1.372 115.919 114.554 -0.012 0.000 2.959 483 T HA 0.323 4.673 4.350 0.000 0.000 0.254 483 T C 2.000 176.681 174.700 -0.031 0.000 1.003 483 T CA -0.034 62.053 62.100 -0.021 0.000 0.950 483 T CB 0.688 69.551 68.868 -0.007 0.000 1.090 483 T HN -0.088 nan 8.240 nan 0.000 0.503 484 L N 0.792 122.001 121.223 -0.023 0.000 2.083 484 L HA -0.003 4.337 4.340 0.000 0.000 0.209 484 L C 1.971 178.822 176.870 -0.031 0.000 1.083 484 L CA 1.215 56.043 54.840 -0.020 0.000 0.752 484 L CB -0.625 41.428 42.059 -0.010 0.000 0.899 484 L HN 0.235 nan 8.230 nan 0.000 0.433 485 I N -0.925 119.619 120.570 -0.043 0.000 2.676 485 I HA -0.206 3.964 4.170 0.000 0.000 0.259 485 I C 1.724 177.792 176.117 -0.080 0.000 1.194 485 I CA 0.841 62.109 61.300 -0.053 0.000 1.473 485 I CB -0.251 37.719 38.000 -0.050 0.000 1.096 485 I HN 0.237 nan 8.210 nan 0.000 0.443 486 E N -0.172 119.966 120.200 -0.103 0.000 4.374 486 E HA -0.314 4.036 4.350 0.000 0.000 0.182 486 E C 1.113 177.572 176.600 -0.233 0.000 1.240 486 E CA 2.024 58.340 56.400 -0.140 0.000 2.386 486 E CB -1.443 28.198 29.700 -0.099 0.000 1.805 486 E HN 0.389 nan 8.360 nan 0.000 0.421 487 T N 0.180 114.633 114.554 -0.168 0.000 2.884 487 T HA 0.123 4.473 4.350 0.000 0.000 0.298 487 T C 1.082 175.695 174.700 -0.146 0.000 0.998 487 T CA 0.268 62.275 62.100 -0.154 0.000 1.124 487 T CB 0.492 69.329 68.868 -0.052 0.000 0.931 487 T HN 0.320 nan 8.240 nan 0.000 0.531 488 H N 2.996 122.091 119.070 0.043 0.000 2.307 488 H HA -0.014 4.542 4.556 0.000 0.000 0.303 488 H C 2.030 177.356 175.328 -0.003 0.000 1.073 488 H CA 1.810 57.881 56.048 0.038 0.000 1.338 488 H CB 0.010 29.850 29.762 0.129 0.000 1.389 488 H HN 0.823 nan 8.280 nan 0.000 0.503 489 E N 1.107 121.440 120.200 0.222 0.000 2.110 489 E HA -0.161 4.189 4.350 0.000 0.000 0.193 489 E C 2.438 179.132 176.600 0.158 0.000 0.988 489 E CA 0.539 57.070 56.400 0.219 0.000 0.804 489 E CB 0.151 30.024 29.700 0.288 0.000 0.745 489 E HN 0.217 nan 8.360 nan 0.000 0.458 490 R N -0.394 120.164 120.500 0.097 0.000 2.115 490 R HA -0.082 4.259 4.340 0.000 0.000 0.230 490 R C 2.292 178.596 176.300 0.006 0.000 1.111 490 R CA 1.295 57.430 56.100 0.058 0.000 0.976 490 R CB -0.368 29.947 30.300 0.025 0.000 0.870 490 R HN 0.237 nan 8.270 nan 0.000 0.445 491 G N -0.093 108.696 108.800 -0.017 0.000 2.418 491 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 491 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 491 G C 1.341 176.190 174.900 -0.085 0.000 1.158 491 G CA 0.910 45.982 45.100 -0.047 0.000 0.771 491 G HN 0.216 nan 8.290 nan 0.000 0.545 492 V N 0.734 120.574 119.914 -0.125 0.000 2.358 492 V HA -0.164 3.956 4.120 0.000 0.000 0.246 492 V C 2.992 178.940 176.094 -0.243 0.000 1.047 492 V CA 2.118 64.296 62.300 -0.203 0.000 1.035 492 V CB -0.398 31.247 31.823 -0.296 0.000 0.658 492 V HN 0.480 nan 8.190 nan 0.000 0.452 493 S N -0.130 115.474 115.700 -0.160 0.000 2.356 493 S HA -0.169 4.301 4.470 0.000 0.000 0.223 493 S C 1.929 176.435 174.600 -0.158 0.000 1.032 493 S CA 1.863 59.939 58.200 -0.207 0.000 1.005 493 S CB -0.355 62.877 63.200 0.054 0.000 0.867 493 S HN 0.516 nan 8.310 nan 0.000 0.449 494 I N 0.901 121.417 120.570 -0.090 0.000 2.252 494 I HA -0.128 4.043 4.170 0.000 0.000 0.245 494 I C 2.797 178.862 176.117 -0.086 0.000 1.102 494 I CA 1.360 62.618 61.300 -0.070 0.000 1.385 494 I CB -0.343 37.631 38.000 -0.045 0.000 1.064 494 I HN 0.286 nan 8.210 nan 0.000 0.414 495 R N 1.066 121.506 120.500 -0.101 0.000 2.096 495 R HA -0.152 4.188 4.340 0.000 0.000 0.235 495 R C 2.452 178.684 176.300 -0.114 0.000 1.127 495 R CA 1.390 57.433 56.100 -0.095 0.000 0.968 495 R CB -0.078 30.166 30.300 -0.094 0.000 0.861 495 R HN 0.232 nan 8.270 nan 0.000 0.440 496 R N -0.071 120.326 120.500 -0.172 0.000 2.081 496 R HA -0.144 4.196 4.340 0.000 0.000 0.235 496 R C 2.456 178.677 176.300 -0.133 0.000 1.131 496 R CA 1.999 57.986 56.100 -0.188 0.000 0.960 496 R CB -0.174 29.929 30.300 -0.329 0.000 0.856 496 R HN 0.403 nan 8.270 nan 0.000 0.436 497 Q N 0.291 120.020 119.800 -0.118 0.000 2.124 497 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 497 Q C 2.180 178.145 176.000 -0.058 0.000 0.977 497 Q CA 1.193 56.949 55.803 -0.078 0.000 0.850 497 Q CB -0.052 28.648 28.738 -0.062 0.000 0.901 497 Q HN 0.338 nan 8.270 nan 0.000 0.429 498 L N -0.002 121.187 121.223 -0.058 0.000 2.093 498 L HA -0.186 4.154 4.340 0.000 0.000 0.208 498 L C 2.292 179.137 176.870 -0.042 0.000 1.085 498 L CA 0.482 55.296 54.840 -0.044 0.000 0.755 498 L CB -0.326 41.708 42.059 -0.041 0.000 0.904 498 L HN 0.242 nan 8.230 nan 0.000 0.435 499 L N -0.213 120.978 121.223 -0.053 0.000 2.056 499 L HA -0.187 4.153 4.340 0.000 0.000 0.207 499 L C 2.827 179.672 176.870 -0.042 0.000 1.078 499 L CA 2.012 56.824 54.840 -0.047 0.000 0.749 499 L CB -0.526 41.499 42.059 -0.057 0.000 0.901 499 L HN 0.377 nan 8.230 nan 0.000 0.433 500 S N -0.806 114.865 115.700 -0.049 0.000 2.374 500 S HA -0.280 4.190 4.470 0.000 0.000 0.227 500 S C 1.928 176.510 174.600 -0.030 0.000 1.037 500 S CA 1.534 59.710 58.200 -0.041 0.000 1.024 500 S CB -0.742 62.430 63.200 -0.046 0.000 0.861 500 S HN 0.562 nan 8.310 nan 0.000 0.456 501 K N 1.008 121.391 120.400 -0.028 0.000 2.555 501 K HA 0.130 4.451 4.320 0.000 0.000 0.193 501 K C 1.613 178.202 176.600 -0.018 0.000 1.032 501 K CA 0.627 56.901 56.287 -0.021 0.000 1.004 501 K CB 0.002 32.490 32.500 -0.020 0.000 0.804 501 K HN 0.464 nan 8.250 nan 0.000 0.496 502 K N 0.262 120.650 120.400 -0.020 0.000 2.353 502 K HA 0.172 4.492 4.320 0.000 0.000 0.195 502 K C 0.101 176.693 176.600 -0.014 0.000 1.031 502 K CA 0.034 56.311 56.287 -0.016 0.000 1.079 502 K CB 0.469 32.958 32.500 -0.018 0.000 0.857 502 K HN 0.006 nan 8.250 nan 0.000 0.535 503 L N 1.022 122.236 121.223 -0.016 0.000 2.325 503 L HA 0.153 4.493 4.340 0.000 0.000 0.279 503 L C 1.633 178.497 176.870 -0.010 0.000 1.054 503 L CA -0.478 54.355 54.840 -0.013 0.000 0.804 503 L CB 1.684 43.734 42.059 -0.015 0.000 1.200 503 L HN 0.053 nan 8.230 nan 0.000 0.436 504 S N 0.758 116.454 115.700 -0.007 0.000 2.383 504 S HA -0.125 4.345 4.470 0.000 0.000 0.229 504 S C 0.546 175.144 174.600 -0.004 0.000 1.030 504 S CA 0.885 59.083 58.200 -0.005 0.000 1.002 504 S CB -0.228 62.970 63.200 -0.003 0.000 0.829 504 S HN 0.696 nan 8.310 nan 0.000 0.467 505 E N 1.784 121.982 120.200 -0.003 0.000 2.255 505 E HA 0.284 4.634 4.350 0.000 0.000 0.245 505 E C -2.341 174.255 176.600 -0.007 0.000 0.909 505 E CA -2.336 54.063 56.400 -0.002 0.000 0.747 505 E CB 1.782 31.485 29.700 0.004 0.000 1.215 505 E HN 0.209 nan 8.360 nan 0.000 0.424 506 P HA -0.200 nan 4.420 nan 0.000 0.219 506 P C 1.318 178.605 177.300 -0.022 0.000 1.146 506 P CA 1.107 64.195 63.100 -0.019 0.000 0.808 506 P CB 0.185 31.873 31.700 -0.020 0.000 0.779 507 S N -2.144 113.547 115.700 -0.015 0.000 2.603 507 S HA -0.016 4.455 4.470 0.000 0.000 0.229 507 S C 1.811 176.406 174.600 -0.008 0.000 0.972 507 S CA 0.649 58.838 58.200 -0.018 0.000 0.935 507 S CB -1.206 61.989 63.200 -0.008 0.000 0.769 507 S HN 0.015 nan 8.310 nan 0.000 0.536 508 S N 2.261 117.961 115.700 -0.000 0.000 2.383 508 S HA 0.031 4.501 4.470 0.000 0.000 0.229 508 S C 1.512 176.118 174.600 0.010 0.000 1.030 508 S CA 1.317 59.525 58.200 0.014 0.000 1.002 508 S CB -0.505 62.697 63.200 0.004 0.000 0.829 508 S HN 0.577 nan 8.310 nan 0.000 0.467 509 L N 1.333 122.544 121.223 -0.020 0.000 2.552 509 L HA 0.030 4.370 4.340 0.000 0.000 0.227 509 L C 2.499 179.342 176.870 -0.046 0.000 1.146 509 L CA 0.321 55.140 54.840 -0.034 0.000 0.858 509 L CB -0.481 41.540 42.059 -0.064 0.000 0.969 509 L HN 0.369 nan 8.230 nan 0.000 0.451 510 Q N 0.614 120.365 119.800 -0.082 0.000 2.077 510 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 510 Q C 1.335 177.147 176.000 -0.313 0.000 0.989 510 Q CA 2.104 57.771 55.803 -0.226 0.000 0.853 510 Q CB -0.076 28.456 28.738 -0.344 0.000 0.907 510 Q HN 0.572 nan 8.270 nan 0.000 0.418 511 Y N -0.524 119.772 120.300 -0.007 0.000 2.468 511 Y HA 0.167 4.717 4.550 0.000 0.000 0.268 511 Y C -0.119 175.752 175.900 -0.048 0.000 1.177 511 Y CA -0.706 57.382 58.100 -0.019 0.000 1.265 511 Y CB 0.713 39.162 38.460 -0.019 0.000 1.103 511 Y HN 0.119 nan 8.280 nan 0.000 0.522 512 L N 4.664 125.914 121.223 0.045 0.000 2.295 512 L HA 0.383 4.723 4.340 0.000 0.000 0.288 512 L C -2.476 174.359 176.870 -0.059 0.000 1.079 512 L CA -2.344 52.477 54.840 -0.032 0.000 0.830 512 L CB 0.100 42.141 42.059 -0.032 0.000 1.200 512 L HN -0.163 nan 8.230 nan 0.000 0.438 513 P HA 0.150 nan 4.420 nan 0.000 0.274 513 P C -1.003 176.166 177.300 -0.218 0.000 1.231 513 P CA 0.147 63.083 63.100 -0.274 0.000 0.790 513 P CB 0.822 32.190 31.700 -0.552 0.000 0.951 514 Y N -0.770 119.521 120.300 -0.015 0.000 2.449 514 Y HA 0.442 4.992 4.550 0.000 0.000 0.283 514 Y C 0.614 176.786 175.900 0.454 0.000 1.079 514 Y CA -0.668 57.605 58.100 0.288 0.000 1.099 514 Y CB -0.186 38.392 38.460 0.197 0.000 1.354 514 Y HN -0.006 nan 8.280 nan 0.000 0.569 515 R N 2.914 123.180 120.500 -0.389 0.000 2.679 515 R HA 0.113 4.453 4.340 0.000 0.000 0.268 515 R C -0.056 176.269 176.300 0.042 0.000 1.044 515 R CA 1.562 57.487 56.100 -0.291 0.000 1.105 515 R CB -0.073 30.012 30.300 -0.359 0.000 0.989 515 R HN 0.454 nan 8.270 nan 0.000 0.447 516 D N -0.477 119.948 120.400 0.041 0.000 3.046 516 D HA -0.288 4.352 4.640 0.000 0.000 0.210 516 D C -0.647 175.637 176.300 -0.026 0.000 1.124 516 D CA 1.134 55.145 54.000 0.018 0.000 0.986 516 D CB -1.509 39.292 40.800 0.002 0.000 1.118 516 D HN 0.462 nan 8.370 nan 0.000 0.416 517 Y N 1.627 121.812 120.300 -0.192 0.000 2.299 517 Y HA 0.355 4.905 4.550 0.000 0.000 0.326 517 Y C 0.612 176.189 175.900 -0.539 0.000 1.164 517 Y CA -0.900 56.909 58.100 -0.486 0.000 1.234 517 Y CB 0.749 38.766 38.460 -0.739 0.000 1.219 517 Y HN -0.234 nan 8.280 nan 0.000 0.497 518 N N 4.892 122.852 118.700 -1.233 0.000 2.549 518 N HA -0.011 4.729 4.740 0.000 0.000 0.267 518 N C -0.415 174.612 175.510 -0.804 0.000 1.182 518 N CA 0.491 53.046 53.050 -0.825 0.000 1.019 518 N CB -0.490 37.613 38.487 -0.640 0.000 1.380 518 N HN 0.704 nan 8.380 nan 0.000 0.505 519 Y N 0.377 120.525 120.300 -0.253 0.000 2.561 519 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 519 Y C 2.422 178.085 175.900 -0.396 0.000 1.141 519 Y CA 0.535 58.548 58.100 -0.144 0.000 1.303 519 Y CB 0.124 38.593 38.460 0.014 0.000 1.015 519 Y HN 0.561 nan 8.280 nan 0.000 0.547 520 S N 0.242 115.727 115.700 -0.359 0.000 2.383 520 S HA -0.199 4.271 4.470 0.000 0.000 0.229 520 S C 1.600 176.079 174.600 -0.202 0.000 1.030 520 S CA 1.261 59.214 58.200 -0.412 0.000 1.002 520 S CB -0.761 62.334 63.200 -0.175 0.000 0.829 520 S HN 0.544 nan 8.310 nan 0.000 0.467 521 L N 0.688 121.819 121.223 -0.154 0.000 2.558 521 L HA 0.200 4.540 4.340 0.000 0.000 0.225 521 L C 2.022 178.872 176.870 -0.032 0.000 1.128 521 L CA 0.006 54.794 54.840 -0.086 0.000 0.868 521 L CB -0.068 41.932 42.059 -0.099 0.000 1.006 521 L HN 0.236 nan 8.230 nan 0.000 0.454 522 V N -1.547 118.365 119.914 -0.003 0.000 2.492 522 V HA 0.045 4.165 4.120 0.000 0.000 0.241 522 V C 1.334 177.471 176.094 0.073 0.000 1.041 522 V CA 0.411 62.763 62.300 0.086 0.000 1.057 522 V CB -0.092 31.872 31.823 0.236 0.000 0.711 522 V HN 0.202 nan 8.190 nan 0.000 0.468 523 M N 1.060 120.691 119.600 0.051 0.000 2.269 523 M HA 0.240 4.720 4.480 0.000 0.000 0.350 523 M C 1.405 177.740 176.300 0.059 0.000 1.429 523 M CA 1.036 56.377 55.300 0.069 0.000 1.063 523 M CB -1.198 31.463 32.600 0.103 0.000 1.841 523 M HN 0.509 nan 8.290 nan 0.000 0.455 524 G N 2.512 111.347 108.800 0.058 0.000 2.168 524 G HA2 -0.145 3.815 3.960 0.000 0.000 0.257 524 G HA3 -0.145 3.815 3.960 0.000 0.000 0.257 524 G C 0.553 175.474 174.900 0.034 0.000 0.997 524 G CA 0.817 45.944 45.100 0.045 0.000 0.708 524 G HN 1.042 nan 8.290 nan 0.000 0.520 525 A N -2.769 120.072 122.820 0.035 0.000 1.704 525 A HA 0.500 4.820 4.320 0.000 0.000 0.211 525 A C 1.759 179.361 177.584 0.030 0.000 1.792 525 A CA 1.667 53.720 52.037 0.026 0.000 1.264 525 A CB -0.132 18.879 19.000 0.019 0.000 1.235 525 A HN 0.899 nan 8.150 nan 0.000 0.440 526 C N -1.319 118.007 119.300 0.042 0.000 3.294 526 C HA 0.581 5.041 4.460 0.000 0.000 0.441 526 C C 0.561 175.584 174.990 0.055 0.000 1.364 526 C CA -0.044 59.002 59.018 0.046 0.000 2.059 526 C CB -0.309 27.463 27.740 0.054 0.000 2.925 526 C HN 0.674 nan 8.230 nan 0.000 0.633 527 C N 1.103 120.442 119.300 0.066 0.000 3.239 527 C HA 0.646 5.106 4.460 0.000 0.000 0.329 527 C C -1.839 173.188 174.990 0.061 0.000 1.252 527 C CA -0.229 58.829 59.018 0.066 0.000 1.323 527 C CB 1.134 28.927 27.740 0.087 0.000 1.663 527 C HN 0.531 nan 8.230 nan 0.000 0.487 528 E N 1.763 121.990 120.200 0.046 0.000 2.320 528 E HA 0.541 4.891 4.350 0.000 0.000 0.264 528 E C -0.301 176.313 176.600 0.024 0.000 0.923 528 E CA -0.450 55.971 56.400 0.034 0.000 0.796 528 E CB 0.601 30.317 29.700 0.026 0.000 1.262 528 E HN 0.598 nan 8.360 nan 0.000 0.428 529 N N -0.677 118.030 118.700 0.011 0.000 2.727 529 N HA -0.147 4.593 4.740 0.000 0.000 0.249 529 N C -0.958 174.546 175.510 -0.009 0.000 1.048 529 N CA 0.469 53.517 53.050 -0.004 0.000 0.714 529 N CB -1.676 36.809 38.487 -0.004 0.000 0.959 529 N HN 0.203 nan 8.380 nan 0.000 0.544 530 V N 1.323 121.233 119.914 -0.007 0.000 2.529 530 V HA 0.038 4.158 4.120 0.000 0.000 0.292 530 V C 1.931 177.995 176.094 -0.050 0.000 1.028 530 V CA 0.314 62.615 62.300 0.002 0.000 1.074 530 V CB 0.544 32.387 31.823 0.034 0.000 0.958 530 V HN 0.392 nan 8.190 nan 0.000 0.481 531 I N 1.567 122.123 120.570 -0.023 0.000 4.154 531 I HA 0.753 4.923 4.170 0.000 0.000 0.334 531 I C 0.739 176.846 176.117 -0.018 0.000 1.371 531 I CA 0.312 61.570 61.300 -0.070 0.000 1.110 531 I CB 0.449 38.405 38.000 -0.074 0.000 1.085 531 I HN 0.727 nan 8.210 nan 0.000 0.398 532 G N 1.560 110.427 108.800 0.111 0.000 2.373 532 G HA2 0.183 4.143 3.960 0.000 0.000 0.250 532 G HA3 0.183 4.143 3.960 0.000 0.000 0.250 532 G C -1.892 173.128 174.900 0.200 0.000 1.304 532 G CA -0.265 44.974 45.100 0.232 0.000 0.948 532 G HN 0.396 nan 8.290 nan 0.000 0.474 533 Y N -2.136 118.156 120.300 -0.013 0.000 2.553 533 Y HA 0.871 5.422 4.550 0.000 0.000 0.347 533 Y C -0.488 175.362 175.900 -0.082 0.000 1.019 533 Y CA -1.873 56.129 58.100 -0.163 0.000 1.032 533 Y CB 2.106 40.269 38.460 -0.495 0.000 1.284 533 Y HN 0.689 nan 8.280 nan 0.000 0.466 534 M N 5.307 124.941 119.600 0.057 0.000 2.066 534 M HA 0.524 5.004 4.480 0.000 0.000 0.340 534 M C -2.892 173.475 176.300 0.112 0.000 1.053 534 M CA -3.179 52.136 55.300 0.024 0.000 0.983 534 M CB 0.751 33.361 32.600 0.017 0.000 1.520 534 M HN 0.518 nan 8.290 nan 0.000 0.428 535 P HA 0.292 nan 4.420 nan 0.000 0.282 535 P C -1.182 176.161 177.300 0.072 0.000 1.274 535 P CA -0.164 63.021 63.100 0.141 0.000 0.770 535 P CB 0.201 31.995 31.700 0.156 0.000 0.867 536 I N 5.408 126.016 120.570 0.063 0.000 2.339 536 I HA 0.285 4.455 4.170 0.000 0.000 0.290 536 I C -2.099 174.041 176.117 0.039 0.000 0.994 536 I CA -3.030 58.296 61.300 0.042 0.000 1.191 536 I CB 0.722 38.745 38.000 0.038 0.000 1.343 536 I HN 0.129 nan 8.210 nan 0.000 0.458 537 P HA 0.084 nan 4.420 nan 0.000 0.262 537 P C -0.499 176.816 177.300 0.026 0.000 1.182 537 P CA 0.035 63.152 63.100 0.028 0.000 0.761 537 P CB 0.573 32.286 31.700 0.021 0.000 0.795 538 V N 3.628 123.557 119.914 0.025 0.000 2.384 538 V HA 0.625 4.745 4.120 0.000 0.000 0.287 538 V C 0.815 176.921 176.094 0.021 0.000 1.020 538 V CA -0.260 62.054 62.300 0.024 0.000 0.850 538 V CB 1.433 33.270 31.823 0.023 0.000 0.987 538 V HN 0.754 nan 8.190 nan 0.000 0.436 539 G N 2.582 111.395 108.800 0.021 0.000 2.509 539 G HA2 0.642 4.602 3.960 0.000 0.000 0.328 539 G HA3 0.642 4.602 3.960 0.000 0.000 0.328 539 G C -1.282 173.631 174.900 0.022 0.000 1.194 539 G CA -0.680 44.432 45.100 0.020 0.000 0.967 539 G HN 0.632 nan 8.290 nan 0.000 0.488 540 V N -0.066 119.861 119.914 0.022 0.000 2.487 540 V HA 0.772 4.892 4.120 0.000 0.000 0.298 540 V C -0.205 175.905 176.094 0.027 0.000 1.028 540 V CA -0.513 61.803 62.300 0.026 0.000 0.860 540 V CB 1.244 33.083 31.823 0.026 0.000 0.991 540 V HN 1.241 nan 8.190 nan 0.000 0.427 541 A N 4.766 127.604 122.820 0.031 0.000 2.318 541 A HA 1.032 5.352 4.320 0.000 0.000 0.317 541 A C 0.176 177.785 177.584 0.042 0.000 1.159 541 A CA 0.249 52.305 52.037 0.032 0.000 0.799 541 A CB 1.231 20.247 19.000 0.028 0.000 1.194 541 A HN 2.052 nan 8.150 nan 0.000 0.479 542 G N 1.689 110.513 108.800 0.040 0.000 2.324 542 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 542 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 542 G C -3.437 171.484 174.900 0.034 0.000 1.297 542 G CA -0.550 44.579 45.100 0.048 0.000 0.853 542 G HN 0.636 nan 8.290 nan 0.000 0.535 543 P HA 0.402 nan 4.420 nan 0.000 0.271 543 P C -0.596 176.741 177.300 0.062 0.000 1.216 543 P CA -0.303 62.822 63.100 0.041 0.000 0.771 543 P CB 1.588 33.296 31.700 0.014 0.000 0.864 544 L N 4.956 126.246 121.223 0.111 0.000 2.268 544 L HA 0.233 4.573 4.340 0.000 0.000 0.289 544 L C -0.513 176.454 176.870 0.162 0.000 1.064 544 L CA -0.375 54.546 54.840 0.135 0.000 0.824 544 L CB -0.295 41.862 42.059 0.165 0.000 1.202 544 L HN 0.366 nan 8.230 nan 0.000 0.433 545 C N 6.337 125.694 119.300 0.096 0.000 2.383 545 C HA 0.508 4.968 4.460 0.000 0.000 0.350 545 C C 0.009 175.063 174.990 0.107 0.000 1.173 545 C CA -0.621 58.443 59.018 0.075 0.000 1.645 545 C CB -1.156 26.607 27.740 0.038 0.000 2.221 545 C HN 0.688 nan 8.230 nan 0.000 0.528 546 L N 4.327 125.653 121.223 0.171 0.000 2.439 546 L HA 0.451 4.791 4.340 0.000 0.000 0.270 546 L C -0.341 176.644 176.870 0.192 0.000 0.972 546 L CA 0.461 55.416 54.840 0.192 0.000 0.836 546 L CB 0.985 43.193 42.059 0.247 0.000 1.255 546 L HN 0.679 nan 8.230 nan 0.000 0.404 547 D N 4.367 124.836 120.400 0.115 0.000 2.697 547 D HA -0.239 4.401 4.640 0.000 0.000 0.238 547 D C 0.367 176.708 176.300 0.068 0.000 1.152 547 D CA 1.302 55.357 54.000 0.091 0.000 0.666 547 D CB -0.401 40.463 40.800 0.107 0.000 1.037 547 D HN 0.980 nan 8.370 nan 0.000 0.423 548 E N -2.348 117.877 120.200 0.042 0.000 3.370 548 E HA -0.284 4.066 4.350 0.000 0.000 0.291 548 E C 0.168 176.751 176.600 -0.028 0.000 0.916 548 E CA 1.358 57.764 56.400 0.010 0.000 0.981 548 E CB -0.512 29.193 29.700 0.009 0.000 1.498 548 E HN 0.532 nan 8.360 nan 0.000 0.452 549 K N 0.275 120.649 120.400 -0.043 0.000 2.258 549 K HA 0.547 4.867 4.320 0.000 0.000 0.236 549 K C -0.357 176.080 176.600 -0.272 0.000 1.008 549 K CA -0.645 55.514 56.287 -0.213 0.000 0.869 549 K CB 1.453 33.743 32.500 -0.351 0.000 1.171 549 K HN -0.043 nan 8.250 nan 0.000 0.447 550 E N 1.158 121.084 120.200 -0.456 0.000 2.224 550 E HA 0.331 4.681 4.350 0.000 0.000 0.265 550 E C -1.391 174.912 176.600 -0.496 0.000 0.878 550 E CA -0.496 55.715 56.400 -0.315 0.000 0.759 550 E CB 1.306 30.913 29.700 -0.154 0.000 1.164 550 E HN 0.253 nan 8.360 nan 0.000 0.414 551 F N 1.348 121.299 119.950 0.003 0.000 2.508 551 F HA 0.279 4.806 4.527 0.000 0.000 0.325 551 F C 0.341 176.143 175.800 0.003 0.000 1.090 551 F CA -1.012 56.989 58.000 0.003 0.000 0.945 551 F CB 1.689 40.691 39.000 0.003 0.000 1.156 551 F HN 0.119 nan 8.300 nan 0.000 0.463 552 Q N 3.095 123.006 119.800 0.184 0.000 2.430 552 Q HA 0.342 4.682 4.340 0.000 0.000 0.245 552 Q C -0.808 175.256 176.000 0.108 0.000 1.021 552 Q CA -0.475 55.394 55.803 0.109 0.000 0.867 552 Q CB 1.876 30.652 28.738 0.063 0.000 1.210 552 Q HN 0.391 nan 8.270 nan 0.000 0.487 553 V N 5.864 125.830 119.914 0.088 0.000 2.385 553 V HA 0.239 4.359 4.120 0.000 0.000 0.269 553 V C -1.925 174.193 176.094 0.039 0.000 1.043 553 V CA -1.538 60.796 62.300 0.057 0.000 0.906 553 V CB 0.878 32.723 31.823 0.036 0.000 0.995 553 V HN 0.517 nan 8.190 nan 0.000 0.467 554 P HA 0.384 nan 4.420 nan 0.000 0.280 554 P C -0.898 176.417 177.300 0.026 0.000 1.244 554 P CA -0.335 62.782 63.100 0.028 0.000 0.784 554 P CB 0.908 32.623 31.700 0.026 0.000 0.913 555 M N 2.368 121.983 119.600 0.024 0.000 2.165 555 M HA 0.471 4.952 4.480 0.000 0.000 0.283 555 M C -0.532 175.782 176.300 0.023 0.000 0.978 555 M CA -0.635 54.678 55.300 0.022 0.000 0.948 555 M CB 2.496 35.105 32.600 0.015 0.000 1.599 555 M HN 0.272 nan 8.290 nan 0.000 0.450 556 A N 2.558 125.395 122.820 0.028 0.000 2.260 556 A HA 0.776 5.096 4.320 0.000 0.000 0.312 556 A C -0.218 177.381 177.584 0.024 0.000 1.321 556 A CA -0.268 51.786 52.037 0.028 0.000 0.928 556 A CB 0.637 19.658 19.000 0.034 0.000 1.158 556 A HN 0.743 nan 8.150 nan 0.000 0.542 557 T N 0.202 114.769 114.554 0.021 0.000 2.840 557 T HA 0.529 4.879 4.350 0.000 0.000 0.317 557 T C 0.466 175.175 174.700 0.016 0.000 1.401 557 T CA 0.367 62.477 62.100 0.017 0.000 1.028 557 T CB 1.388 70.264 68.868 0.014 0.000 1.317 557 T HN 0.998 nan 8.240 nan 0.000 0.495 558 T N -0.711 113.850 114.554 0.012 0.000 3.132 558 T HA 0.383 4.733 4.350 0.000 0.000 0.274 558 T C 0.246 174.951 174.700 0.008 0.000 1.011 558 T CA -0.304 61.801 62.100 0.009 0.000 0.899 558 T CB -0.008 68.864 68.868 0.007 0.000 1.089 558 T HN 0.561 nan 8.240 nan 0.000 0.543 559 E N 1.595 121.801 120.200 0.011 0.000 2.089 559 E HA 0.493 4.843 4.350 0.000 0.000 0.284 559 E C 0.574 177.183 176.600 0.014 0.000 1.023 559 E CA -0.721 55.687 56.400 0.012 0.000 0.819 559 E CB 0.455 30.166 29.700 0.018 0.000 1.076 559 E HN 0.512 nan 8.360 nan 0.000 0.396 560 G N 2.590 111.396 108.800 0.009 0.000 2.414 560 G HA2 0.029 3.989 3.960 0.000 0.000 0.236 560 G HA3 0.029 3.989 3.960 0.000 0.000 0.236 560 G C 0.564 175.470 174.900 0.011 0.000 1.293 560 G CA 0.017 45.122 45.100 0.008 0.000 0.869 560 G HN 0.943 nan 8.290 nan 0.000 0.556 561 C N 0.876 120.184 119.300 0.012 0.000 5.538 561 C HA -0.193 4.267 4.460 0.000 0.000 0.254 561 C C 2.322 177.329 174.990 0.029 0.000 1.712 561 C CA 0.589 59.616 59.018 0.015 0.000 1.530 561 C CB -1.996 25.747 27.740 0.006 0.000 2.410 561 C HN 0.834 nan 8.230 nan 0.000 0.564 562 L N 1.532 122.778 121.223 0.037 0.000 1.994 562 L HA -0.034 4.306 4.340 0.000 0.000 0.208 562 L C 2.305 179.205 176.870 0.051 0.000 1.071 562 L CA 2.695 57.571 54.840 0.061 0.000 0.745 562 L CB -0.675 41.417 42.059 0.054 0.000 0.892 562 L HN 0.332 nan 8.230 nan 0.000 0.431 563 V N 0.147 120.081 119.914 0.033 0.000 2.295 563 V HA -0.270 3.850 4.120 0.000 0.000 0.246 563 V C 2.808 178.919 176.094 0.029 0.000 1.049 563 V CA 1.638 63.954 62.300 0.027 0.000 1.024 563 V CB -1.463 30.373 31.823 0.022 0.000 0.648 563 V HN 0.604 nan 8.190 nan 0.000 0.447 564 A N -0.669 122.166 122.820 0.026 0.000 1.908 564 A HA -0.254 4.066 4.320 0.000 0.000 0.218 564 A C 2.565 180.165 177.584 0.026 0.000 1.181 564 A CA 2.377 54.427 52.037 0.022 0.000 0.627 564 A CB -0.814 18.196 19.000 0.016 0.000 0.818 564 A HN 0.479 nan 8.150 nan 0.000 0.445 565 S N -1.066 114.655 115.700 0.034 0.000 2.355 565 S HA -0.136 4.334 4.470 0.000 0.000 0.222 565 S C 2.087 176.720 174.600 0.054 0.000 1.031 565 S CA 2.139 60.364 58.200 0.040 0.000 0.993 565 S CB -0.627 62.601 63.200 0.047 0.000 0.859 565 S HN 0.630 nan 8.310 nan 0.000 0.453 566 T N 1.953 116.545 114.554 0.063 0.000 2.720 566 T HA -0.109 4.241 4.350 0.000 0.000 0.268 566 T C 1.733 176.454 174.700 0.035 0.000 1.037 566 T CA 1.642 63.773 62.100 0.050 0.000 1.144 566 T CB -0.736 68.151 68.868 0.031 0.000 0.864 566 T HN 0.511 nan 8.240 nan 0.000 0.444 567 N N 0.882 119.601 118.700 0.031 0.000 2.149 567 N HA -0.092 4.648 4.740 0.000 0.000 0.188 567 N C 1.910 177.435 175.510 0.025 0.000 1.019 567 N CA 1.107 54.173 53.050 0.027 0.000 0.857 567 N CB -0.153 38.348 38.487 0.024 0.000 0.997 567 N HN 0.320 nan 8.380 nan 0.000 0.426 568 R N -0.592 119.922 120.500 0.024 0.000 2.092 568 R HA -0.034 4.306 4.340 0.000 0.000 0.231 568 R C 2.097 178.410 176.300 0.021 0.000 1.119 568 R CA 1.490 57.603 56.100 0.020 0.000 0.970 568 R CB -0.634 29.676 30.300 0.017 0.000 0.864 568 R HN 0.319 nan 8.270 nan 0.000 0.440 569 G N 0.162 108.979 108.800 0.027 0.000 2.422 569 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 569 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 569 G C 1.527 176.440 174.900 0.022 0.000 1.146 569 G CA 0.922 46.038 45.100 0.026 0.000 0.769 569 G HN 0.420 nan 8.290 nan 0.000 0.547 570 C N -0.311 119.004 119.300 0.026 0.000 2.429 570 C HA 0.036 4.496 4.460 0.000 0.000 0.277 570 C C 2.817 177.822 174.990 0.025 0.000 1.262 570 C CA 0.939 59.975 59.018 0.029 0.000 1.733 570 C CB -0.833 26.927 27.740 0.035 0.000 2.010 570 C HN 0.559 nan 8.230 nan 0.000 0.483 571 R N 1.034 121.547 120.500 0.021 0.000 2.081 571 R HA -0.119 4.221 4.340 0.000 0.000 0.235 571 R C 2.239 178.549 176.300 0.016 0.000 1.131 571 R CA 1.707 57.818 56.100 0.018 0.000 0.960 571 R CB -0.386 29.923 30.300 0.015 0.000 0.856 571 R HN 0.486 nan 8.270 nan 0.000 0.436 572 A N 0.888 123.717 122.820 0.015 0.000 1.902 572 A HA -0.141 4.179 4.320 0.000 0.000 0.217 572 A C 2.134 179.725 177.584 0.012 0.000 1.181 572 A CA 1.433 53.478 52.037 0.012 0.000 0.623 572 A CB -0.471 18.535 19.000 0.011 0.000 0.818 572 A HN 0.364 nan 8.150 nan 0.000 0.443 573 I N -0.397 120.181 120.570 0.013 0.000 2.252 573 I HA -0.174 3.996 4.170 0.000 0.000 0.245 573 I C 2.700 178.828 176.117 0.019 0.000 1.102 573 I CA 1.075 62.383 61.300 0.014 0.000 1.385 573 I CB -0.584 37.425 38.000 0.016 0.000 1.064 573 I HN 0.392 nan 8.210 nan 0.000 0.414 574 G N 0.955 109.767 108.800 0.020 0.000 2.418 574 G HA2 -0.185 3.776 3.960 0.000 0.000 0.217 574 G HA3 -0.185 3.776 3.960 0.000 0.000 0.217 574 G C 1.628 176.537 174.900 0.015 0.000 1.158 574 G CA 0.477 45.588 45.100 0.019 0.000 0.771 574 G HN 0.299 nan 8.290 nan 0.000 0.545 575 L N 0.835 122.066 121.223 0.014 0.000 2.554 575 L HA 0.179 4.519 4.340 0.000 0.000 0.226 575 L C 2.452 179.331 176.870 0.014 0.000 1.137 575 L CA 0.351 55.198 54.840 0.012 0.000 0.863 575 L CB 0.192 42.258 42.059 0.011 0.000 0.985 575 L HN 0.309 nan 8.230 nan 0.000 0.451 576 G N -1.484 107.325 108.800 0.016 0.000 3.337 576 G HA2 0.344 4.304 3.960 0.000 0.000 0.246 576 G HA3 0.344 4.304 3.960 0.000 0.000 0.246 576 G C 1.167 176.080 174.900 0.022 0.000 1.131 576 G CA 0.440 45.552 45.100 0.019 0.000 0.773 576 G HN 0.386 nan 8.290 nan 0.000 0.544 577 G N -1.344 107.468 108.800 0.020 0.000 2.175 577 G HA2 0.293 4.253 3.960 0.000 0.000 0.244 577 G HA3 0.293 4.253 3.960 0.000 0.000 0.244 577 G C 0.926 175.840 174.900 0.024 0.000 0.982 577 G CA 0.532 45.645 45.100 0.021 0.000 0.641 577 G HN 2.151 nan 8.290 nan 0.000 0.527 578 G N -1.219 107.596 108.800 0.025 0.000 2.663 578 G HA2 0.498 4.458 3.960 0.000 0.000 0.686 578 G HA3 0.498 4.458 3.960 0.000 0.000 0.686 578 G C 0.027 174.947 174.900 0.032 0.000 1.288 578 G CA 0.783 45.902 45.100 0.031 0.000 0.836 578 G HN 2.203 nan 8.290 nan 0.000 0.584 579 A N -0.186 122.657 122.820 0.039 0.000 2.306 579 A HA 0.941 5.261 4.320 0.000 0.000 0.330 579 A C 0.392 178.002 177.584 0.043 0.000 1.146 579 A CA 0.446 52.502 52.037 0.032 0.000 0.827 579 A CB 1.559 20.574 19.000 0.024 0.000 1.178 579 A HN 1.871 nan 8.150 nan 0.000 0.490 580 S N 0.303 116.024 115.700 0.036 0.000 2.532 580 S HA 0.727 5.197 4.470 0.000 0.000 0.299 580 S C -0.285 174.334 174.600 0.031 0.000 1.105 580 S CA -0.372 57.853 58.200 0.041 0.000 1.018 580 S CB 1.521 64.749 63.200 0.047 0.000 1.021 580 S HN 1.274 nan 8.310 nan 0.000 0.483 581 S N 2.916 118.634 115.700 0.030 0.000 2.599 581 S HA 0.827 5.297 4.470 0.000 0.000 0.287 581 S C -1.375 173.235 174.600 0.016 0.000 1.105 581 S CA -1.098 57.111 58.200 0.016 0.000 0.899 581 S CB 1.560 64.762 63.200 0.003 0.000 1.100 581 S HN 0.511 nan 8.310 nan 0.000 0.482 582 R N 0.820 121.324 120.500 0.008 0.000 2.604 582 R HA 0.489 4.829 4.340 0.000 0.000 0.281 582 R C -1.573 174.724 176.300 -0.004 0.000 1.020 582 R CA -0.691 55.412 56.100 0.005 0.000 0.899 582 R CB 1.862 32.166 30.300 0.006 0.000 1.205 582 R HN 0.620 nan 8.270 nan 0.000 0.450 583 V N 5.145 125.056 119.914 -0.004 0.000 2.408 583 V HA 0.163 4.283 4.120 0.000 0.000 0.267 583 V C 1.598 177.685 176.094 -0.011 0.000 1.047 583 V CA -0.017 62.278 62.300 -0.009 0.000 0.937 583 V CB 0.927 32.746 31.823 -0.006 0.000 0.999 583 V HN 0.629 nan 8.190 nan 0.000 0.472 584 L N 3.950 125.161 121.223 -0.020 0.000 2.298 584 L HA 0.508 4.848 4.340 0.000 0.000 0.209 584 L C 0.921 177.775 176.870 -0.026 0.000 1.084 584 L CA 0.802 55.626 54.840 -0.026 0.000 0.816 584 L CB -0.020 42.014 42.059 -0.042 0.000 0.967 584 L HN 0.733 nan 8.230 nan 0.000 0.460 585 A N -0.790 122.015 122.820 -0.025 0.000 2.612 585 A HA 0.613 4.933 4.320 0.000 0.000 0.293 585 A C -1.939 175.638 177.584 -0.010 0.000 1.075 585 A CA -0.398 51.627 52.037 -0.021 0.000 0.680 585 A CB 1.883 20.862 19.000 -0.035 0.000 1.279 585 A HN -0.036 nan 8.150 nan 0.000 0.411 586 D N -0.258 120.142 120.400 -0.000 0.000 2.763 586 D HA 0.588 5.228 4.640 0.000 0.000 0.235 586 D C -0.522 175.791 176.300 0.022 0.000 1.334 586 D CA 0.842 54.847 54.000 0.010 0.000 0.950 586 D CB 1.677 42.485 40.800 0.013 0.000 1.433 586 D HN 1.420 nan 8.370 nan 0.000 0.580 587 G N 2.489 111.305 108.800 0.026 0.000 1.984 587 G HA2 0.363 4.324 3.960 0.000 0.000 0.313 587 G HA3 0.363 4.324 3.960 0.000 0.000 0.313 587 G C -0.917 174.013 174.900 0.050 0.000 1.632 587 G CA -0.900 44.227 45.100 0.045 0.000 0.963 587 G HN 0.355 nan 8.290 nan 0.000 0.595 588 M N 2.513 122.155 119.600 0.071 0.000 2.240 588 M HA 0.694 5.174 4.480 0.000 0.000 0.333 588 M C 0.758 177.125 176.300 0.113 0.000 1.110 588 M CA -0.290 55.058 55.300 0.080 0.000 1.173 588 M CB 0.770 33.418 32.600 0.080 0.000 1.458 588 M HN 0.826 nan 8.290 nan 0.000 0.458 589 T N 2.121 116.740 114.554 0.109 0.000 2.907 589 T HA 0.857 5.207 4.350 0.000 0.000 0.292 589 T C -0.936 173.866 174.700 0.170 0.000 1.043 589 T CA -1.023 61.162 62.100 0.141 0.000 1.003 589 T CB 1.715 70.635 68.868 0.086 0.000 1.084 589 T HN 0.741 nan 8.240 nan 0.000 0.483 590 R N 0.421 121.068 120.500 0.246 0.000 2.574 590 R HA 0.694 5.035 4.340 0.000 0.000 0.288 590 R C -0.355 176.155 176.300 0.350 0.000 1.004 590 R CA -0.526 55.724 56.100 0.250 0.000 0.895 590 R CB 1.705 32.135 30.300 0.217 0.000 1.191 590 R HN 1.097 nan 8.270 nan 0.000 0.444 591 G N 5.347 114.339 108.800 0.320 0.000 4.106 591 G HA2 0.334 4.294 3.960 0.000 0.000 0.344 591 G HA3 0.334 4.294 3.960 0.000 0.000 0.344 591 G C -2.505 172.630 174.900 0.392 0.000 1.477 591 G CA -1.232 44.125 45.100 0.428 0.000 1.068 591 G HN 0.476 nan 8.290 nan 0.000 0.488 592 P HA 0.150 nan 4.420 nan 0.000 0.270 592 P C -0.101 177.280 177.300 0.136 0.000 1.223 592 P CA -0.185 63.049 63.100 0.224 0.000 0.785 592 P CB 2.233 34.060 31.700 0.212 0.000 0.923 593 V N 3.363 123.279 119.914 0.003 0.000 2.398 593 V HA 0.395 4.516 4.120 0.000 0.000 0.286 593 V C -0.137 175.839 176.094 -0.196 0.000 1.026 593 V CA -0.662 61.461 62.300 -0.295 0.000 0.868 593 V CB 1.201 32.795 31.823 -0.381 0.000 0.982 593 V HN 0.430 nan 8.190 nan 0.000 0.443 594 V N 5.181 124.954 119.914 -0.235 0.000 2.919 594 V HA 0.773 4.893 4.120 0.000 0.000 0.316 594 V C -0.431 175.563 176.094 -0.167 0.000 1.077 594 V CA -0.989 61.232 62.300 -0.131 0.000 0.977 594 V CB 1.999 33.791 31.823 -0.051 0.000 1.039 594 V HN 0.904 nan 8.190 nan 0.000 0.441 595 R N 2.872 123.314 120.500 -0.097 0.000 2.621 595 R HA 0.708 5.048 4.340 0.000 0.000 0.292 595 R C -1.568 174.701 176.300 -0.052 0.000 0.969 595 R CA -0.835 55.215 56.100 -0.084 0.000 0.887 595 R CB 2.077 32.340 30.300 -0.061 0.000 1.180 595 R HN 0.556 nan 8.270 nan 0.000 0.450 596 L N 2.620 123.808 121.223 -0.058 0.000 2.313 596 L HA 0.436 4.776 4.340 0.000 0.000 0.268 596 L C -1.568 175.288 176.870 -0.023 0.000 1.010 596 L CA -2.502 52.313 54.840 -0.042 0.000 0.814 596 L CB 1.520 43.535 42.059 -0.073 0.000 1.304 596 L HN 0.307 nan 8.230 nan 0.000 0.441 597 P HA -0.063 nan 4.420 nan 0.000 0.216 597 P C -0.032 177.264 177.300 -0.006 0.000 1.150 597 P CA 1.413 64.511 63.100 -0.003 0.000 0.837 597 P CB 0.334 32.036 31.700 0.005 0.000 0.786 598 R N -2.926 117.567 120.500 -0.010 0.000 2.836 598 R HA 0.548 4.889 4.340 0.000 0.000 0.269 598 R C 0.876 177.165 176.300 -0.018 0.000 1.010 598 R CA -0.462 55.632 56.100 -0.009 0.000 0.930 598 R CB 0.479 30.777 30.300 -0.002 0.000 1.218 598 R HN -0.162 nan 8.270 nan 0.000 0.473 599 A N 0.301 123.113 122.820 -0.013 0.000 1.972 599 A HA -0.132 4.188 4.320 0.000 0.000 0.219 599 A C 1.841 179.414 177.584 -0.019 0.000 1.169 599 A CA 1.667 53.694 52.037 -0.017 0.000 0.635 599 A CB -0.698 18.297 19.000 -0.008 0.000 0.810 599 A HN 0.722 nan 8.150 nan 0.000 0.446 600 C N -0.195 119.099 119.300 -0.010 0.000 2.422 600 C HA -0.089 4.371 4.460 0.000 0.000 0.279 600 C C 2.265 177.249 174.990 -0.009 0.000 1.305 600 C CA 0.979 59.995 59.018 -0.004 0.000 1.757 600 C CB -1.057 26.687 27.740 0.007 0.000 1.962 600 C HN 0.600 nan 8.230 nan 0.000 0.499 601 D N 1.113 121.502 120.400 -0.019 0.000 2.123 601 D HA -0.082 4.558 4.640 0.000 0.000 0.200 601 D C 2.333 178.567 176.300 -0.110 0.000 0.976 601 D CA 1.847 55.825 54.000 -0.036 0.000 0.831 601 D CB -0.600 40.187 40.800 -0.021 0.000 0.974 601 D HN 0.613 nan 8.370 nan 0.000 0.469 602 S N 1.217 116.856 115.700 -0.102 0.000 2.382 602 S HA -0.078 4.392 4.470 0.000 0.000 0.228 602 S C 2.234 176.763 174.600 -0.119 0.000 1.027 602 S CA 1.166 59.286 58.200 -0.134 0.000 0.991 602 S CB -0.350 62.792 63.200 -0.097 0.000 0.823 602 S HN 0.233 nan 8.310 nan 0.000 0.469 603 A N 1.877 124.655 122.820 -0.070 0.000 1.908 603 A HA -0.148 4.172 4.320 0.000 0.000 0.218 603 A C 2.216 179.779 177.584 -0.036 0.000 1.181 603 A CA 1.705 53.716 52.037 -0.043 0.000 0.627 603 A CB -0.917 18.072 19.000 -0.019 0.000 0.818 603 A HN 0.701 nan 8.150 nan 0.000 0.445 604 E N -0.205 119.971 120.200 -0.040 0.000 2.077 604 E HA -0.141 4.209 4.350 0.000 0.000 0.193 604 E C 1.896 178.465 176.600 -0.052 0.000 0.989 604 E CA 1.519 57.927 56.400 0.013 0.000 0.800 604 E CB -0.121 29.621 29.700 0.070 0.000 0.746 604 E HN 0.363 nan 8.360 nan 0.000 0.452 605 V N 1.513 121.218 119.914 -0.350 0.000 2.343 605 V HA -0.250 3.870 4.120 0.000 0.000 0.247 605 V C 2.526 178.565 176.094 -0.093 0.000 1.051 605 V CA 2.035 64.006 62.300 -0.548 0.000 1.036 605 V CB -0.581 30.794 31.823 -0.747 0.000 0.654 605 V HN 0.263 nan 8.190 nan 0.000 0.451 606 K N 0.373 120.729 120.400 -0.075 0.000 2.032 606 K HA -0.227 4.093 4.320 0.000 0.000 0.209 606 K C 2.228 178.849 176.600 0.034 0.000 1.048 606 K CA 1.782 58.057 56.287 -0.019 0.000 0.927 606 K CB -0.365 32.108 32.500 -0.045 0.000 0.712 606 K HN 0.431 nan 8.250 nan 0.000 0.441 607 A N 0.304 123.155 122.820 0.053 0.000 1.902 607 A HA -0.202 4.118 4.320 0.000 0.000 0.217 607 A C 1.916 179.578 177.584 0.130 0.000 1.181 607 A CA 1.475 53.555 52.037 0.072 0.000 0.623 607 A CB -1.041 18.005 19.000 0.077 0.000 0.818 607 A HN 0.718 nan 8.150 nan 0.000 0.443 608 W N 0.503 121.823 121.300 0.034 0.000 2.358 608 W HA -0.123 4.537 4.660 0.000 0.000 0.303 608 W C 1.687 178.239 176.519 0.056 0.000 1.208 608 W CA 1.809 59.209 57.345 0.091 0.000 1.274 608 W CB -0.192 29.428 29.460 0.266 0.000 1.138 608 W HN 0.251 nan 8.180 nan 0.000 0.515 609 L N 0.246 121.654 121.223 0.308 0.000 2.275 609 L HA -0.144 4.196 4.340 0.000 0.000 0.215 609 L C 2.007 178.887 176.870 0.015 0.000 1.119 609 L CA 1.316 56.258 54.840 0.170 0.000 0.790 609 L CB -0.611 41.563 42.059 0.191 0.000 0.919 609 L HN 0.019 nan 8.230 nan 0.000 0.443 610 E N -0.679 119.506 120.200 -0.025 0.000 2.435 610 E HA -0.037 4.313 4.350 0.000 0.000 0.195 610 E C 0.806 177.338 176.600 -0.113 0.000 1.029 610 E CA 0.329 56.681 56.400 -0.079 0.000 0.865 610 E CB 0.186 29.848 29.700 -0.063 0.000 0.833 610 E HN 0.461 nan 8.360 nan 0.000 0.510 611 T N -1.033 113.431 114.554 -0.149 0.000 2.913 611 T HA 0.056 4.406 4.350 0.000 0.000 0.297 611 T C 1.493 176.092 174.700 -0.168 0.000 1.029 611 T CA -0.068 61.926 62.100 -0.178 0.000 1.104 611 T CB 1.705 70.421 68.868 -0.253 0.000 0.964 611 T HN 0.013 nan 8.240 nan 0.000 0.532 612 S N 1.553 117.180 115.700 -0.120 0.000 2.370 612 S HA -0.214 4.256 4.470 0.000 0.000 0.226 612 S C 1.811 176.368 174.600 -0.071 0.000 1.033 612 S CA 1.099 59.262 58.200 -0.062 0.000 1.011 612 S CB -0.612 62.559 63.200 -0.049 0.000 0.852 612 S HN 0.912 nan 8.310 nan 0.000 0.457 613 E N 2.053 122.159 120.200 -0.157 0.000 2.107 613 E HA -0.023 4.327 4.350 0.000 0.000 0.191 613 E C 2.211 178.581 176.600 -0.383 0.000 0.982 613 E CA 1.272 57.554 56.400 -0.197 0.000 0.809 613 E CB -1.293 28.308 29.700 -0.165 0.000 0.756 613 E HN 0.586 nan 8.360 nan 0.000 0.459 614 G N 0.751 109.137 108.800 -0.690 0.000 2.402 614 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 614 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 614 G C 1.383 175.889 174.900 -0.658 0.000 1.162 614 G CA 0.722 44.985 45.100 -1.396 0.000 0.777 614 G HN 0.322 nan 8.290 nan 0.000 0.539 615 F N 2.428 122.131 119.950 -0.411 0.000 2.186 615 F HA 0.143 4.670 4.527 0.000 0.000 0.299 615 F C 2.733 178.473 175.800 -0.100 0.000 1.090 615 F CA 1.131 59.022 58.000 -0.182 0.000 1.307 615 F CB -0.212 38.702 39.000 -0.144 0.000 1.019 615 F HN 0.220 nan 8.300 nan 0.000 0.489 616 A N -0.110 122.632 122.820 -0.130 0.000 1.908 616 A HA -0.141 4.179 4.320 0.000 0.000 0.218 616 A C 2.296 179.797 177.584 -0.139 0.000 1.181 616 A CA 2.045 53.996 52.037 -0.143 0.000 0.627 616 A CB -1.383 17.592 19.000 -0.041 0.000 0.818 616 A HN 0.271 nan 8.150 nan 0.000 0.445 617 V N 0.519 120.372 119.914 -0.101 0.000 2.358 617 V HA -0.221 3.899 4.120 0.000 0.000 0.246 617 V C 2.409 178.542 176.094 0.066 0.000 1.047 617 V CA 1.676 63.991 62.300 0.025 0.000 1.035 617 V CB -0.633 31.245 31.823 0.093 0.000 0.658 617 V HN 0.513 nan 8.190 nan 0.000 0.452 618 I N 0.211 120.801 120.570 0.032 0.000 2.252 618 I HA -0.193 3.977 4.170 0.000 0.000 0.245 618 I C 2.402 178.527 176.117 0.013 0.000 1.102 618 I CA 1.627 62.992 61.300 0.107 0.000 1.385 618 I CB -1.186 36.922 38.000 0.181 0.000 1.064 618 I HN 0.378 nan 8.210 nan 0.000 0.414 619 K N 1.175 121.411 120.400 -0.274 0.000 2.057 619 K HA -0.235 4.085 4.320 0.000 0.000 0.207 619 K C 2.113 178.703 176.600 -0.016 0.000 1.049 619 K CA 1.641 57.767 56.287 -0.268 0.000 0.931 619 K CB -0.046 32.111 32.500 -0.571 0.000 0.714 619 K HN 0.262 nan 8.250 nan 0.000 0.440 620 E N -0.221 119.968 120.200 -0.017 0.000 2.085 620 E HA -0.212 4.138 4.350 0.000 0.000 0.194 620 E C 1.767 178.412 176.600 0.075 0.000 0.994 620 E CA 1.161 57.583 56.400 0.036 0.000 0.801 620 E CB -0.127 29.593 29.700 0.033 0.000 0.743 620 E HN 0.451 nan 8.360 nan 0.000 0.453 621 A N 0.367 123.248 122.820 0.102 0.000 1.898 621 A HA -0.153 4.167 4.320 0.000 0.000 0.216 621 A C 1.980 179.627 177.584 0.105 0.000 1.181 621 A CA 1.108 53.208 52.037 0.105 0.000 0.620 621 A CB -0.815 18.266 19.000 0.135 0.000 0.819 621 A HN 0.479 nan 8.150 nan 0.000 0.442 622 F N 1.143 121.100 119.950 0.011 0.000 2.075 622 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 622 F C 1.599 177.404 175.800 0.008 0.000 1.113 622 F CA 2.155 60.158 58.000 0.006 0.000 1.218 622 F CB -0.070 38.958 39.000 0.046 0.000 0.984 622 F HN 0.232 nan 8.300 nan 0.000 0.472 623 D N -0.485 120.078 120.400 0.272 0.000 2.310 623 D HA -0.117 4.523 4.640 0.000 0.000 0.212 623 D C 2.415 178.742 176.300 0.045 0.000 0.965 623 D CA 1.243 55.348 54.000 0.174 0.000 0.879 623 D CB -0.456 40.434 40.800 0.149 0.000 0.921 623 D HN 0.368 nan 8.370 nan 0.000 0.510 624 S N -0.439 115.272 115.700 0.018 0.000 2.481 624 S HA -0.132 4.338 4.470 0.000 0.000 0.231 624 S C 1.960 176.535 174.600 -0.042 0.000 0.996 624 S CA 1.360 59.555 58.200 -0.009 0.000 0.942 624 S CB -0.688 62.513 63.200 0.002 0.000 0.768 624 S HN 0.342 nan 8.310 nan 0.000 0.520 625 T N -1.708 112.794 114.554 -0.087 0.000 2.985 625 T HA 0.207 4.557 4.350 0.000 0.000 0.266 625 T C 0.807 175.459 174.700 -0.079 0.000 1.076 625 T CA 0.710 62.743 62.100 -0.112 0.000 1.135 625 T CB -0.245 68.497 68.868 -0.209 0.000 0.890 625 T HN 0.379 nan 8.240 nan 0.000 0.480 626 S N -0.813 114.851 115.700 -0.061 0.000 2.570 626 S HA 0.466 4.936 4.470 0.000 0.000 0.270 626 S C 0.501 175.077 174.600 -0.040 0.000 1.149 626 S CA -0.909 57.278 58.200 -0.022 0.000 0.837 626 S CB 1.880 65.100 63.200 0.032 0.000 1.124 626 S HN 0.266 nan 8.310 nan 0.000 0.465 627 R N 1.018 121.447 120.500 -0.120 0.000 2.096 627 R HA -0.031 4.309 4.340 0.000 0.000 0.235 627 R C 0.747 176.833 176.300 -0.356 0.000 1.127 627 R CA 1.936 57.847 56.100 -0.316 0.000 0.968 627 R CB -0.352 29.607 30.300 -0.567 0.000 0.861 627 R HN 0.720 nan 8.270 nan 0.000 0.440 628 F N 0.442 120.410 119.950 0.031 0.000 2.776 628 F HA 0.320 4.846 4.527 -0.000 0.000 0.300 628 F C 0.974 176.827 175.800 0.088 0.000 1.116 628 F CA -0.147 57.883 58.000 0.050 0.000 1.375 628 F CB 0.192 39.217 39.000 0.041 0.000 1.109 628 F HN -0.028 nan 8.300 nan 0.000 0.585 629 A N 1.957 124.910 122.820 0.222 0.000 2.476 629 A HA 0.313 4.633 4.320 0.000 0.000 0.275 629 A C 0.485 178.247 177.584 0.297 0.000 1.133 629 A CA 0.031 52.232 52.037 0.272 0.000 0.797 629 A CB -0.124 18.938 19.000 0.103 0.000 1.081 629 A HN 0.240 nan 8.150 nan 0.000 0.510 630 R N 3.845 124.539 120.500 0.324 0.000 2.680 630 R HA 0.200 4.540 4.340 0.000 0.000 0.278 630 R C -1.543 174.838 176.300 0.135 0.000 1.582 630 R CA -0.716 55.508 56.100 0.207 0.000 1.177 630 R CB 0.665 31.055 30.300 0.149 0.000 1.232 630 R HN 0.689 nan 8.270 nan 0.000 0.528 631 L N 3.706 124.949 121.223 0.033 0.000 2.513 631 L HA 0.091 4.431 4.340 0.000 0.000 0.272 631 L C 0.251 177.147 176.870 0.043 0.000 1.187 631 L CA 0.926 55.630 54.840 -0.226 0.000 0.895 631 L CB 0.686 42.450 42.059 -0.493 0.000 1.147 631 L HN 0.536 nan 8.230 nan 0.000 0.483 632 Q N 3.241 123.072 119.800 0.051 0.000 2.189 632 Q HA 0.251 4.591 4.340 0.000 0.000 0.193 632 Q C -0.384 175.718 176.000 0.170 0.000 1.034 632 Q CA -0.830 55.043 55.803 0.116 0.000 1.062 632 Q CB 0.551 29.315 28.738 0.042 0.000 1.118 632 Q HN 0.494 nan 8.270 nan 0.000 0.569 633 K N 1.120 121.511 120.400 -0.016 0.000 2.472 633 K HA 0.012 4.332 4.320 0.000 0.000 0.280 633 K C -0.812 175.741 176.600 -0.078 0.000 1.028 633 K CA -0.004 56.152 56.287 -0.218 0.000 1.045 633 K CB 0.107 32.467 32.500 -0.232 0.000 0.902 633 K HN 0.374 nan 8.250 nan 0.000 0.478 634 L N 3.861 125.037 121.223 -0.079 0.000 2.426 634 L HA 0.114 4.454 4.340 0.000 0.000 0.271 634 L C 0.141 177.003 176.870 -0.014 0.000 1.169 634 L CA -0.220 54.592 54.840 -0.047 0.000 0.836 634 L CB 0.450 42.474 42.059 -0.059 0.000 1.112 634 L HN 0.665 nan 8.230 nan 0.000 0.465 635 H N 1.427 120.466 119.070 -0.051 0.000 2.511 635 H HA 0.419 4.975 4.556 0.000 0.000 0.328 635 H C -0.713 174.684 175.328 0.114 0.000 1.044 635 H CA -0.532 55.532 56.048 0.027 0.000 1.212 635 H CB 1.136 30.923 29.762 0.041 0.000 1.428 635 H HN 0.638 nan 8.280 nan 0.000 0.483 636 T N 1.846 116.278 114.554 -0.204 0.000 2.841 636 T HA 0.653 5.003 4.350 0.000 0.000 0.283 636 T C -0.598 174.017 174.700 -0.143 0.000 1.000 636 T CA -1.016 61.028 62.100 -0.092 0.000 0.977 636 T CB 1.612 70.424 68.868 -0.094 0.000 0.979 636 T HN 0.439 nan 8.240 nan 0.000 0.446 637 S N 1.971 117.605 115.700 -0.109 0.000 2.557 637 S HA 0.577 5.047 4.470 0.000 0.000 0.291 637 S C -0.460 174.122 174.600 -0.031 0.000 1.116 637 S CA -0.749 57.394 58.200 -0.095 0.000 0.992 637 S CB 0.822 63.946 63.200 -0.125 0.000 1.028 637 S HN 0.730 nan 8.310 nan 0.000 0.484 638 I N 2.479 123.043 120.570 -0.010 0.000 2.440 638 I HA 0.603 4.773 4.170 0.000 0.000 0.294 638 I C 0.157 176.307 176.117 0.056 0.000 0.995 638 I CA -0.359 60.953 61.300 0.021 0.000 1.306 638 I CB 1.405 39.398 38.000 -0.012 0.000 1.407 638 I HN 0.718 nan 8.210 nan 0.000 0.501 639 A N 4.962 127.843 122.820 0.103 0.000 2.702 639 A HA 0.651 4.971 4.320 0.000 0.000 0.305 639 A C 0.347 177.968 177.584 0.063 0.000 1.213 639 A CA 0.096 52.191 52.037 0.095 0.000 0.745 639 A CB 0.322 19.425 19.000 0.172 0.000 1.161 639 A HN 1.064 nan 8.150 nan 0.000 0.445 640 G N 3.014 111.831 108.800 0.029 0.000 2.596 640 G HA2 -0.399 3.561 3.960 0.000 0.000 0.304 640 G HA3 -0.399 3.561 3.960 0.000 0.000 0.304 640 G C 1.156 176.054 174.900 -0.003 0.000 1.189 640 G CA 1.014 46.122 45.100 0.013 0.000 0.986 640 G HN 1.619 nan 8.290 nan 0.000 0.548 641 R N 1.299 121.793 120.500 -0.009 0.000 2.313 641 R HA 0.154 4.494 4.340 0.000 0.000 0.199 641 R C 0.208 176.473 176.300 -0.058 0.000 0.958 641 R CA 0.609 56.691 56.100 -0.030 0.000 1.047 641 R CB -0.262 30.023 30.300 -0.024 0.000 0.955 641 R HN 0.380 nan 8.270 nan 0.000 0.481 642 N N 1.491 120.160 118.700 -0.053 0.000 2.529 642 N HA 0.194 4.934 4.740 0.000 0.000 0.278 642 N C -1.236 174.176 175.510 -0.162 0.000 1.146 642 N CA -0.389 52.577 53.050 -0.140 0.000 0.980 642 N CB 1.495 39.919 38.487 -0.104 0.000 1.124 642 N HN 0.097 nan 8.380 nan 0.000 0.458 643 L N 2.697 123.744 121.223 -0.293 0.000 2.381 643 L HA 0.447 4.787 4.340 0.000 0.000 0.274 643 L C -1.765 174.869 176.870 -0.392 0.000 0.988 643 L CA -0.679 54.023 54.840 -0.229 0.000 0.824 643 L CB 0.816 42.783 42.059 -0.154 0.000 1.263 643 L HN 0.417 nan 8.230 nan 0.000 0.410 644 Y N 5.818 125.983 120.300 -0.226 0.000 2.331 644 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 644 Y C -0.179 175.596 175.900 -0.210 0.000 0.976 644 Y CA -0.460 57.448 58.100 -0.319 0.000 1.137 644 Y CB 1.222 39.191 38.460 -0.819 0.000 1.172 644 Y HN 0.393 nan 8.280 nan 0.000 0.478 645 I N 4.135 124.781 120.570 0.126 0.000 2.382 645 I HA 0.409 4.579 4.170 0.000 0.000 0.286 645 I C -0.171 176.094 176.117 0.247 0.000 1.002 645 I CA -0.812 60.549 61.300 0.102 0.000 1.135 645 I CB 1.568 39.550 38.000 -0.030 0.000 1.288 645 I HN 0.449 nan 8.210 nan 0.000 0.448 646 R N 6.195 126.853 120.500 0.263 0.000 2.230 646 R HA 0.417 4.758 4.340 0.000 0.000 0.337 646 R C -1.267 175.066 176.300 0.055 0.000 1.063 646 R CA -0.520 55.737 56.100 0.261 0.000 0.935 646 R CB 0.396 30.833 30.300 0.228 0.000 1.121 646 R HN 0.364 nan 8.270 nan 0.000 0.486 647 F N 2.514 122.557 119.950 0.156 0.000 2.427 647 F HA 0.213 4.740 4.527 0.000 0.000 0.352 647 F C 0.643 176.464 175.800 0.035 0.000 1.100 647 F CA 0.149 58.187 58.000 0.064 0.000 1.191 647 F CB 1.295 40.373 39.000 0.131 0.000 1.128 647 F HN 0.377 nan 8.300 nan 0.000 0.533 648 Q N 2.468 122.323 119.800 0.092 0.000 2.347 648 Q HA 0.634 4.974 4.340 0.000 0.000 0.271 648 Q C -1.277 174.736 176.000 0.021 0.000 1.064 648 Q CA -0.563 55.284 55.803 0.072 0.000 0.800 648 Q CB 2.098 30.861 28.738 0.041 0.000 1.304 648 Q HN 0.702 nan 8.270 nan 0.000 0.438 649 S N 2.502 118.264 115.700 0.103 0.000 2.547 649 S HA 0.520 4.990 4.470 0.000 0.000 0.270 649 S C -1.310 173.379 174.600 0.149 0.000 1.150 649 S CA -0.731 57.551 58.200 0.137 0.000 0.850 649 S CB 1.317 64.683 63.200 0.278 0.000 1.118 649 S HN 0.736 nan 8.310 nan 0.000 0.461 650 R N 0.981 121.563 120.500 0.136 0.000 2.774 650 R HA 0.391 4.732 4.340 0.000 0.000 0.269 650 R C 0.403 176.789 176.300 0.143 0.000 1.068 650 R CA 0.614 56.783 56.100 0.116 0.000 1.180 650 R CB 0.498 30.865 30.300 0.111 0.000 1.077 650 R HN 0.750 nan 8.270 nan 0.000 0.513 651 S N -0.509 115.232 115.700 0.068 0.000 3.025 651 S HA 0.260 4.730 4.470 0.000 0.000 0.251 651 S C 0.735 175.190 174.600 -0.242 0.000 0.954 651 S CA -0.254 57.952 58.200 0.010 0.000 1.092 651 S CB 0.688 63.892 63.200 0.008 0.000 1.079 651 S HN 1.067 nan 8.310 nan 0.000 0.543 652 G N 3.064 111.694 108.800 -0.284 0.000 2.622 652 G HA2 -0.337 3.623 3.960 0.000 0.000 0.307 652 G HA3 -0.337 3.623 3.960 0.000 0.000 0.307 652 G C 0.161 174.866 174.900 -0.325 0.000 1.226 652 G CA 0.847 45.605 45.100 -0.570 0.000 0.997 652 G HN 0.479 nan 8.290 nan 0.000 0.551 653 D N 1.962 122.143 120.400 -0.365 0.000 2.349 653 D HA 0.425 5.065 4.640 0.000 0.000 0.214 653 D C 1.353 177.547 176.300 -0.175 0.000 1.063 653 D CA 0.797 54.676 54.000 -0.203 0.000 0.847 653 D CB 0.248 40.953 40.800 -0.158 0.000 0.933 653 D HN 0.735 nan 8.370 nan 0.000 0.513 654 A N 1.045 123.739 122.820 -0.209 0.000 2.322 654 A HA 0.201 4.521 4.320 0.000 0.000 0.269 654 A C 1.341 178.866 177.584 -0.099 0.000 1.094 654 A CA -0.381 51.572 52.037 -0.141 0.000 0.807 654 A CB 0.993 19.911 19.000 -0.137 0.000 1.047 654 A HN -0.009 nan 8.150 nan 0.000 0.487 655 M N 1.239 120.793 119.600 -0.077 0.000 2.159 655 M HA -0.040 4.440 4.480 0.000 0.000 0.263 655 M C 1.342 177.631 176.300 -0.019 0.000 1.063 655 M CA 2.663 57.932 55.300 -0.051 0.000 1.110 655 M CB -0.752 31.815 32.600 -0.054 0.000 1.374 655 M HN 1.667 nan 8.290 nan 0.000 0.411 656 G N -0.900 107.890 108.800 -0.017 0.000 2.179 656 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 656 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 656 G C 0.863 175.783 174.900 0.033 0.000 0.990 656 G CA 0.527 45.633 45.100 0.010 0.000 0.646 656 G HN 0.385 nan 8.290 nan 0.000 0.517 657 M N 0.572 120.188 119.600 0.026 0.000 2.108 657 M HA -0.066 4.414 4.480 0.000 0.000 0.261 657 M C 2.350 178.665 176.300 0.026 0.000 1.066 657 M CA 1.743 57.065 55.300 0.037 0.000 1.107 657 M CB -0.968 31.652 32.600 0.033 0.000 1.356 657 M HN 0.415 nan 8.290 nan 0.000 0.406 658 N N -0.127 118.579 118.700 0.010 0.000 2.142 658 N HA -0.155 4.585 4.740 0.000 0.000 0.186 658 N C 1.804 177.305 175.510 -0.016 0.000 1.023 658 N CA 1.239 54.288 53.050 -0.002 0.000 0.852 658 N CB -0.167 38.317 38.487 -0.005 0.000 0.998 658 N HN 0.388 nan 8.380 nan 0.000 0.424 659 M N 0.906 120.502 119.600 -0.006 0.000 2.086 659 M HA -0.118 4.362 4.480 0.000 0.000 0.261 659 M C 1.815 178.081 176.300 -0.057 0.000 1.067 659 M CA 1.313 56.602 55.300 -0.019 0.000 1.116 659 M CB 0.030 32.647 32.600 0.027 0.000 1.348 659 M HN 0.019 nan 8.290 nan 0.000 0.407 660 I N -0.148 120.438 120.570 0.027 0.000 2.252 660 I HA -0.215 3.955 4.170 0.000 0.000 0.245 660 I C 2.353 178.474 176.117 0.007 0.000 1.102 660 I CA 1.236 62.600 61.300 0.107 0.000 1.385 660 I CB -1.472 36.655 38.000 0.212 0.000 1.064 660 I HN 0.295 nan 8.210 nan 0.000 0.414 661 S N 0.516 116.210 115.700 -0.009 0.000 2.382 661 S HA -0.193 4.277 4.470 0.000 0.000 0.228 661 S C 2.023 176.557 174.600 -0.110 0.000 1.027 661 S CA 1.213 59.392 58.200 -0.036 0.000 0.991 661 S CB -0.164 63.031 63.200 -0.009 0.000 0.823 661 S HN 0.398 nan 8.310 nan 0.000 0.469 662 K N 0.959 121.277 120.400 -0.136 0.000 2.057 662 K HA -0.080 4.240 4.320 0.000 0.000 0.206 662 K C 2.254 178.676 176.600 -0.296 0.000 1.050 662 K CA 1.269 57.454 56.287 -0.171 0.000 0.935 662 K CB -0.532 31.885 32.500 -0.138 0.000 0.715 662 K HN 0.378 nan 8.250 nan 0.000 0.439 663 G N -0.055 108.433 108.800 -0.520 0.000 2.418 663 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 663 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 663 G C 1.403 175.895 174.900 -0.680 0.000 1.158 663 G CA 1.302 45.773 45.100 -1.048 0.000 0.771 663 G HN 0.319 nan 8.290 nan 0.000 0.545 664 T N 0.364 114.670 114.554 -0.414 0.000 2.708 664 T HA -0.106 4.244 4.350 0.000 0.000 0.266 664 T C 2.102 176.601 174.700 -0.335 0.000 1.037 664 T CA 1.551 63.364 62.100 -0.478 0.000 1.146 664 T CB -0.183 68.480 68.868 -0.342 0.000 0.865 664 T HN 0.521 nan 8.240 nan 0.000 0.435 665 E N 0.577 120.653 120.200 -0.206 0.000 2.085 665 E HA -0.217 4.133 4.350 0.000 0.000 0.194 665 E C 2.202 178.746 176.600 -0.094 0.000 0.994 665 E CA 1.264 57.590 56.400 -0.122 0.000 0.801 665 E CB -0.009 29.633 29.700 -0.096 0.000 0.743 665 E HN 0.186 nan 8.360 nan 0.000 0.453 666 K N 0.231 120.562 120.400 -0.114 0.000 2.103 666 K HA -0.022 4.299 4.320 0.000 0.000 0.204 666 K C 1.725 178.328 176.600 0.006 0.000 1.052 666 K CA 1.225 57.477 56.287 -0.058 0.000 0.945 666 K CB -0.279 32.170 32.500 -0.084 0.000 0.722 666 K HN 0.182 nan 8.250 nan 0.000 0.443 667 A N 0.455 123.274 122.820 -0.000 0.000 1.930 667 A HA -0.077 4.243 4.320 0.000 0.000 0.217 667 A C 2.104 179.791 177.584 0.172 0.000 1.175 667 A CA 1.356 53.473 52.037 0.132 0.000 0.627 667 A CB -0.603 18.517 19.000 0.200 0.000 0.815 667 A HN 0.298 nan 8.150 nan 0.000 0.443 668 L N -0.840 120.432 121.223 0.082 0.000 2.156 668 L HA -0.112 4.228 4.340 0.000 0.000 0.208 668 L C 2.864 179.818 176.870 0.140 0.000 1.095 668 L CA 1.288 56.211 54.840 0.138 0.000 0.770 668 L CB -0.371 41.732 42.059 0.073 0.000 0.914 668 L HN 0.490 nan 8.230 nan 0.000 0.439 669 S N 0.146 115.898 115.700 0.086 0.000 2.382 669 S HA -0.227 4.243 4.470 0.000 0.000 0.228 669 S C 2.056 176.749 174.600 0.155 0.000 1.027 669 S CA 1.656 59.909 58.200 0.089 0.000 0.991 669 S CB -0.008 63.213 63.200 0.034 0.000 0.823 669 S HN 0.218 nan 8.310 nan 0.000 0.469 670 K N 0.980 121.482 120.400 0.170 0.000 2.097 670 K HA 0.082 4.403 4.320 0.000 0.000 0.205 670 K C 1.917 178.701 176.600 0.307 0.000 1.050 670 K CA 1.106 57.529 56.287 0.226 0.000 0.938 670 K CB -0.857 31.787 32.500 0.239 0.000 0.718 670 K HN 0.368 nan 8.250 nan 0.000 0.442 671 L N 0.795 122.193 121.223 0.292 0.000 2.131 671 L HA -0.140 4.200 4.340 0.000 0.000 0.210 671 L C 2.256 179.278 176.870 0.254 0.000 1.092 671 L CA 1.911 56.915 54.840 0.274 0.000 0.759 671 L CB -0.737 41.488 42.059 0.277 0.000 0.903 671 L HN 0.477 nan 8.230 nan 0.000 0.435 672 H N -0.431 118.719 119.070 0.133 0.000 2.457 672 H HA -0.123 4.434 4.556 0.000 0.000 0.294 672 H C 1.785 177.124 175.328 0.019 0.000 1.064 672 H CA 1.560 57.657 56.048 0.082 0.000 1.330 672 H CB 0.420 30.212 29.762 0.051 0.000 1.395 672 H HN 0.550 nan 8.280 nan 0.000 0.541 673 E N -0.415 119.793 120.200 0.012 0.000 2.110 673 E HA -0.179 4.171 4.350 0.000 0.000 0.193 673 E C 1.550 177.914 176.600 -0.394 0.000 0.988 673 E CA 1.079 57.372 56.400 -0.180 0.000 0.804 673 E CB 0.016 29.613 29.700 -0.173 0.000 0.745 673 E HN 0.573 nan 8.360 nan 0.000 0.458 674 Y N -1.198 118.894 120.300 -0.347 0.000 2.397 674 Y HA 0.053 4.603 4.550 0.000 0.000 0.292 674 Y C 0.498 175.797 175.900 -1.002 0.000 1.115 674 Y CA 0.421 58.097 58.100 -0.707 0.000 1.208 674 Y CB 0.515 38.350 38.460 -1.041 0.000 1.046 674 Y HN -0.108 nan 8.280 nan 0.000 0.552 675 F N 1.045 120.860 119.950 -0.224 0.000 2.564 675 F HA 0.351 4.878 4.527 0.000 0.000 0.361 675 F C -1.966 173.639 175.800 -0.324 0.000 1.161 675 F CA -2.456 55.406 58.000 -0.231 0.000 1.198 675 F CB 1.098 39.981 39.000 -0.196 0.000 1.424 675 F HN -0.159 nan 8.300 nan 0.000 0.517 676 P HA -0.117 nan 4.420 nan 0.000 0.226 676 P C 0.624 177.780 177.300 -0.240 0.000 1.153 676 P CA 1.246 64.019 63.100 -0.546 0.000 0.777 676 P CB 0.352 31.857 31.700 -0.326 0.000 0.794 677 E N -0.966 119.196 120.200 -0.062 0.000 2.489 677 E HA 0.085 4.435 4.350 0.000 0.000 0.193 677 E C 0.981 177.620 176.600 0.065 0.000 1.057 677 E CA -0.272 56.141 56.400 0.022 0.000 0.866 677 E CB -0.124 29.589 29.700 0.022 0.000 0.916 677 E HN 0.278 nan 8.360 nan 0.000 0.500 678 M N 2.141 121.798 119.600 0.095 0.000 2.219 678 M HA -0.011 4.469 4.480 0.000 0.000 0.353 678 M C -0.277 176.125 176.300 0.171 0.000 1.304 678 M CA 0.381 55.752 55.300 0.119 0.000 1.115 678 M CB 0.623 33.303 32.600 0.133 0.000 1.664 678 M HN -0.121 nan 8.290 nan 0.000 0.459 679 Q N 5.711 125.555 119.800 0.074 0.000 2.290 679 Q HA 0.387 4.727 4.340 0.000 0.000 0.259 679 Q C -1.376 174.632 176.000 0.012 0.000 0.941 679 Q CA -0.551 55.277 55.803 0.041 0.000 0.912 679 Q CB 0.993 29.741 28.738 0.016 0.000 1.244 679 Q HN 0.805 nan 8.270 nan 0.000 0.441 680 I N 5.718 126.288 120.570 -0.001 0.000 2.329 680 I HA -0.050 4.120 4.170 0.000 0.000 0.295 680 I C 0.951 177.058 176.117 -0.016 0.000 1.109 680 I CA -0.195 61.100 61.300 -0.009 0.000 1.297 680 I CB 0.552 38.543 38.000 -0.015 0.000 1.433 680 I HN 0.698 nan 8.210 nan 0.000 0.509 681 L N 6.894 128.104 121.223 -0.022 0.000 2.044 681 L HA 0.256 4.596 4.340 0.000 0.000 0.205 681 L C 0.880 177.750 176.870 -0.000 0.000 1.075 681 L CA 1.267 56.097 54.840 -0.017 0.000 0.747 681 L CB -0.006 42.034 42.059 -0.031 0.000 0.903 681 L HN 0.686 nan 8.230 nan 0.000 0.435 682 A N -2.361 120.464 122.820 0.008 0.000 2.540 682 A HA 0.426 4.746 4.320 0.000 0.000 0.297 682 A C 0.272 177.884 177.584 0.047 0.000 1.056 682 A CA 0.058 52.113 52.037 0.030 0.000 0.700 682 A CB 0.764 19.794 19.000 0.048 0.000 1.280 682 A HN -0.118 nan 8.150 nan 0.000 0.398 683 V N 1.552 121.492 119.914 0.044 0.000 2.759 683 V HA 0.024 4.145 4.120 0.000 0.000 0.256 683 V C 0.982 177.134 176.094 0.096 0.000 1.080 683 V CA 2.582 64.915 62.300 0.055 0.000 1.101 683 V CB 0.140 31.978 31.823 0.024 0.000 0.698 683 V HN 1.101 nan 8.190 nan 0.000 0.477 684 S N -0.479 115.281 115.700 0.100 0.000 2.640 684 S HA 0.610 5.080 4.470 0.000 0.000 0.320 684 S C 0.496 175.188 174.600 0.154 0.000 1.097 684 S CA -0.023 58.259 58.200 0.137 0.000 1.092 684 S CB 1.224 64.492 63.200 0.114 0.000 0.988 684 S HN 0.454 nan 8.310 nan 0.000 0.470 685 G N 3.136 112.069 108.800 0.220 0.000 3.609 685 G HA2 0.202 4.162 3.960 0.000 0.000 0.280 685 G HA3 0.202 4.162 3.960 0.000 0.000 0.280 685 G C 0.403 175.495 174.900 0.320 0.000 1.155 685 G CA -0.602 44.666 45.100 0.280 0.000 0.876 685 G HN 0.820 nan 8.290 nan 0.000 0.535 686 N N -1.470 117.371 118.700 0.234 0.000 2.753 686 N HA -0.236 4.504 4.740 0.000 0.000 0.251 686 N C 0.331 175.979 175.510 0.230 0.000 1.097 686 N CA 0.810 53.973 53.050 0.188 0.000 0.786 686 N CB -1.539 37.030 38.487 0.136 0.000 1.137 686 N HN 0.536 nan 8.380 nan 0.000 0.566 687 Y N -0.334 120.050 120.300 0.141 0.000 2.468 687 Y HA 0.227 4.777 4.550 0.000 0.000 0.268 687 Y C 1.716 177.687 175.900 0.118 0.000 1.177 687 Y CA -0.096 58.077 58.100 0.122 0.000 1.265 687 Y CB 0.026 38.617 38.460 0.217 0.000 1.103 687 Y HN 0.354 nan 8.280 nan 0.000 0.522 688 C N -0.859 118.512 119.300 0.118 0.000 2.473 688 C HA -0.047 4.413 4.460 0.000 0.000 0.279 688 C C 1.174 176.148 174.990 -0.026 0.000 1.250 688 C CA 0.998 60.057 59.018 0.067 0.000 1.713 688 C CB -1.180 26.624 27.740 0.107 0.000 2.066 688 C HN 0.314 nan 8.230 nan 0.000 0.474 689 T N 0.950 115.490 114.554 -0.022 0.000 2.794 689 T HA 0.371 4.721 4.350 0.000 0.000 0.280 689 T C -1.001 173.723 174.700 0.040 0.000 0.987 689 T CA 0.102 62.216 62.100 0.024 0.000 0.993 689 T CB 1.330 70.205 68.868 0.012 0.000 0.939 689 T HN 0.291 nan 8.240 nan 0.000 0.449 690 D N 2.132 122.566 120.400 0.058 0.000 2.280 690 D HA 0.311 4.951 4.640 0.000 0.000 0.236 690 D C 0.150 176.479 176.300 0.049 0.000 1.082 690 D CA -0.404 53.629 54.000 0.056 0.000 0.834 690 D CB 0.409 41.248 40.800 0.064 0.000 1.100 690 D HN 0.511 nan 8.370 nan 0.000 0.486 691 K N 0.784 121.211 120.400 0.045 0.000 3.341 691 K HA -0.228 4.092 4.320 0.000 0.000 0.305 691 K C -0.571 176.046 176.600 0.028 0.000 1.270 691 K CA 0.790 57.100 56.287 0.038 0.000 0.897 691 K CB -0.924 31.600 32.500 0.041 0.000 1.264 691 K HN 0.320 nan 8.250 nan 0.000 0.468 692 K N 0.212 120.627 120.400 0.026 0.000 2.426 692 K HA 0.373 4.694 4.320 0.000 0.000 0.251 692 K C -2.705 173.900 176.600 0.009 0.000 0.941 692 K CA -2.098 54.199 56.287 0.017 0.000 0.808 692 K CB 1.347 33.861 32.500 0.023 0.000 1.265 692 K HN -0.228 nan 8.250 nan 0.000 0.432 693 P HA 0.218 nan 4.420 nan 0.000 0.267 693 P C -1.364 175.932 177.300 -0.006 0.000 1.205 693 P CA -0.324 62.766 63.100 -0.015 0.000 0.765 693 P CB 0.954 32.630 31.700 -0.038 0.000 0.828 694 A N 2.490 125.312 122.820 0.004 0.000 2.488 694 A HA 0.562 4.882 4.320 0.000 0.000 0.295 694 A C 0.918 178.524 177.584 0.037 0.000 1.045 694 A CA -0.141 51.901 52.037 0.009 0.000 0.703 694 A CB 1.244 20.244 19.000 -0.001 0.000 1.271 694 A HN 0.396 nan 8.150 nan 0.000 0.400 695 A N 1.947 124.792 122.820 0.042 0.000 2.019 695 A HA -0.073 4.247 4.320 0.000 0.000 0.219 695 A C 1.780 179.426 177.584 0.104 0.000 1.164 695 A CA 1.825 53.925 52.037 0.104 0.000 0.644 695 A CB -0.592 18.460 19.000 0.086 0.000 0.805 695 A HN 1.251 nan 8.150 nan 0.000 0.449 696 I N -0.135 120.435 120.570 -0.000 0.000 2.286 696 I HA -0.283 3.887 4.170 0.000 0.000 0.248 696 I C 1.831 177.900 176.117 -0.080 0.000 1.115 696 I CA 1.653 62.891 61.300 -0.103 0.000 1.392 696 I CB -0.165 37.673 38.000 -0.270 0.000 1.065 696 I HN 0.288 nan 8.210 nan 0.000 0.418 697 N N 0.376 119.069 118.700 -0.011 0.000 2.188 697 N HA -0.244 4.496 4.740 0.000 0.000 0.184 697 N C 1.460 177.027 175.510 0.094 0.000 1.018 697 N CA 1.409 54.473 53.050 0.023 0.000 0.858 697 N CB -0.609 37.908 38.487 0.052 0.000 0.989 697 N HN 0.626 nan 8.380 nan 0.000 0.426 698 W N 1.393 122.665 121.300 -0.046 0.000 2.381 698 W HA -0.034 4.626 4.660 0.000 0.000 0.301 698 W C 1.413 177.912 176.519 -0.033 0.000 1.205 698 W CA 0.773 58.105 57.345 -0.022 0.000 1.285 698 W CB -0.076 29.386 29.460 0.004 0.000 1.133 698 W HN -0.014 nan 8.180 nan 0.000 0.521 699 I N 0.257 120.801 120.570 -0.043 0.000 2.429 699 I HA -0.169 4.001 4.170 0.000 0.000 0.247 699 I C 2.320 178.328 176.117 -0.180 0.000 1.099 699 I CA 1.033 62.239 61.300 -0.157 0.000 1.422 699 I CB -0.487 37.490 38.000 -0.038 0.000 1.112 699 I HN -0.218 nan 8.210 nan 0.000 0.430 700 E N 0.894 120.997 120.200 -0.162 0.000 2.340 700 E HA 0.174 4.524 4.350 0.000 0.000 0.194 700 E C 0.851 177.366 176.600 -0.141 0.000 0.996 700 E CA 0.592 56.884 56.400 -0.180 0.000 0.869 700 E CB 0.352 29.893 29.700 -0.265 0.000 0.835 700 E HN 0.415 nan 8.360 nan 0.000 0.493 701 G N 1.687 110.415 108.800 -0.121 0.000 2.733 701 G HA2 -0.249 3.712 3.960 0.000 0.000 0.686 701 G HA3 -0.249 3.712 3.960 0.000 0.000 0.686 701 G C -0.504 174.365 174.900 -0.052 0.000 1.373 701 G CA -0.064 44.986 45.100 -0.083 0.000 0.838 701 G HN 0.199 nan 8.290 nan 0.000 0.588 702 R N 0.832 121.320 120.500 -0.018 0.000 2.535 702 R HA 0.600 4.940 4.340 0.000 0.000 0.274 702 R C 1.058 177.369 176.300 0.019 0.000 1.090 702 R CA 0.768 56.869 56.100 0.002 0.000 0.930 702 R CB 1.169 31.476 30.300 0.012 0.000 1.223 702 R HN 2.757 nan 8.270 nan 0.000 0.441 703 G N 3.475 112.289 108.800 0.024 0.000 2.565 703 G HA2 -0.284 3.676 3.960 0.000 0.000 0.295 703 G HA3 -0.284 3.676 3.960 0.000 0.000 0.295 703 G C -1.087 173.821 174.900 0.013 0.000 1.165 703 G CA 0.084 45.199 45.100 0.025 0.000 0.977 703 G HN 0.489 nan 8.290 nan 0.000 0.546 704 K N 1.320 121.729 120.400 0.014 0.000 2.211 704 K HA 0.596 4.916 4.320 0.000 0.000 0.275 704 K C -0.580 176.019 176.600 -0.002 0.000 1.024 704 K CA -0.289 56.000 56.287 0.004 0.000 0.887 704 K CB 1.669 34.171 32.500 0.004 0.000 1.084 704 K HN 0.396 nan 8.250 nan 0.000 0.463 705 S N 1.792 117.481 115.700 -0.018 0.000 2.438 705 S HA 0.447 4.918 4.470 0.000 0.000 0.293 705 S C -0.118 174.463 174.600 -0.030 0.000 1.141 705 S CA -0.774 57.405 58.200 -0.035 0.000 1.080 705 S CB 0.939 64.103 63.200 -0.061 0.000 0.978 705 S HN 0.285 nan 8.310 nan 0.000 0.479 706 V N 3.379 123.277 119.914 -0.027 0.000 2.876 706 V HA 0.672 4.792 4.120 0.000 0.000 0.312 706 V C -0.462 175.619 176.094 -0.021 0.000 1.085 706 V CA -0.778 61.510 62.300 -0.020 0.000 0.945 706 V CB 2.038 33.853 31.823 -0.013 0.000 1.017 706 V HN 0.585 nan 8.190 nan 0.000 0.428 707 V N 3.711 123.615 119.914 -0.016 0.000 2.735 707 V HA 0.869 4.989 4.120 0.000 0.000 0.310 707 V C -0.656 175.436 176.094 -0.005 0.000 1.061 707 V CA -0.242 62.052 62.300 -0.010 0.000 0.913 707 V CB 1.782 33.601 31.823 -0.007 0.000 1.005 707 V HN 1.330 nan 8.190 nan 0.000 0.428 708 C N 4.493 123.788 119.300 -0.009 0.000 2.994 708 C HA 1.003 5.463 4.460 0.000 0.000 0.305 708 C C -1.009 173.957 174.990 -0.039 0.000 1.251 708 C CA -0.401 58.608 59.018 -0.014 0.000 1.478 708 C CB 1.210 28.939 27.740 -0.019 0.000 1.922 708 C HN 1.125 nan 8.230 nan 0.000 0.472 709 E N 2.175 122.351 120.200 -0.040 0.000 2.413 709 E HA 0.836 5.186 4.350 0.000 0.000 0.277 709 E C -1.104 175.445 176.600 -0.085 0.000 0.958 709 E CA -0.754 55.579 56.400 -0.112 0.000 0.779 709 E CB 2.049 31.740 29.700 -0.014 0.000 1.278 709 E HN 1.803 nan 8.360 nan 0.000 0.456 710 A N 0.849 123.570 122.820 -0.164 0.000 2.612 710 A HA 0.589 4.909 4.320 0.000 0.000 0.293 710 A C -1.601 175.953 177.584 -0.050 0.000 1.075 710 A CA -0.715 51.285 52.037 -0.062 0.000 0.680 710 A CB 1.914 20.887 19.000 -0.045 0.000 1.279 710 A HN 0.348 nan 8.150 nan 0.000 0.411 711 V N 2.413 122.354 119.914 0.044 0.000 2.409 711 V HA 0.439 4.559 4.120 0.000 0.000 0.291 711 V C -0.770 175.349 176.094 0.043 0.000 1.020 711 V CA -0.476 61.873 62.300 0.081 0.000 0.848 711 V CB 1.370 33.271 31.823 0.131 0.000 0.990 711 V HN 0.636 nan 8.190 nan 0.000 0.430 712 I N 6.495 127.085 120.570 0.033 0.000 2.330 712 I HA 0.420 4.590 4.170 0.000 0.000 0.289 712 I C -2.430 173.704 176.117 0.029 0.000 1.001 712 I CA -2.915 58.399 61.300 0.023 0.000 1.193 712 I CB 1.324 39.331 38.000 0.012 0.000 1.345 712 I HN 0.340 nan 8.210 nan 0.000 0.461 713 P HA 0.081 nan 4.420 nan 0.000 0.267 713 P C 0.760 178.072 177.300 0.020 0.000 1.200 713 P CA 0.026 63.140 63.100 0.024 0.000 0.772 713 P CB 0.867 32.579 31.700 0.020 0.000 0.855 714 A N 4.114 126.946 122.820 0.020 0.000 1.927 714 A HA -0.284 4.037 4.320 0.000 0.000 0.220 714 A C 2.092 179.684 177.584 0.013 0.000 1.185 714 A CA 1.999 54.047 52.037 0.017 0.000 0.639 714 A CB -1.171 17.838 19.000 0.016 0.000 0.820 714 A HN 0.601 nan 8.150 nan 0.000 0.451 715 K N -0.426 119.982 120.400 0.012 0.000 2.057 715 K HA -0.102 4.218 4.320 0.000 0.000 0.207 715 K C 1.790 178.396 176.600 0.010 0.000 1.049 715 K CA 1.682 57.975 56.287 0.010 0.000 0.931 715 K CB -0.249 32.256 32.500 0.010 0.000 0.714 715 K HN 0.284 nan 8.250 nan 0.000 0.440 716 V N 0.771 120.692 119.914 0.011 0.000 2.427 716 V HA -0.193 3.927 4.120 0.000 0.000 0.248 716 V C 2.318 178.418 176.094 0.010 0.000 1.051 716 V CA 1.314 63.620 62.300 0.011 0.000 1.048 716 V CB -0.108 31.722 31.823 0.012 0.000 0.666 716 V HN 0.138 nan 8.190 nan 0.000 0.456 717 V N 0.016 119.937 119.914 0.011 0.000 2.407 717 V HA -0.271 3.849 4.120 0.000 0.000 0.248 717 V C 2.547 178.645 176.094 0.008 0.000 1.055 717 V CA 2.375 64.681 62.300 0.010 0.000 1.049 717 V CB -0.785 31.045 31.823 0.012 0.000 0.662 717 V HN 0.469 nan 8.190 nan 0.000 0.455 718 R N -0.226 120.279 120.500 0.008 0.000 2.062 718 R HA -0.125 4.215 4.340 0.000 0.000 0.229 718 R C 2.352 178.655 176.300 0.005 0.000 1.128 718 R CA 1.724 57.828 56.100 0.006 0.000 0.960 718 R CB -0.045 30.259 30.300 0.007 0.000 0.855 718 R HN 0.616 nan 8.270 nan 0.000 0.432 719 E N -0.734 119.469 120.200 0.006 0.000 2.086 719 E HA -0.074 4.276 4.350 0.000 0.000 0.190 719 E C 1.928 178.531 176.600 0.005 0.000 0.975 719 E CA 0.994 57.398 56.400 0.005 0.000 0.813 719 E CB 0.335 30.039 29.700 0.006 0.000 0.768 719 E HN 0.121 nan 8.360 nan 0.000 0.457 720 V N 1.006 120.924 119.914 0.006 0.000 2.426 720 V HA -0.097 4.023 4.120 0.000 0.000 0.242 720 V C 1.996 178.093 176.094 0.006 0.000 1.036 720 V CA 1.111 63.415 62.300 0.007 0.000 1.044 720 V CB -0.118 31.710 31.823 0.008 0.000 0.688 720 V HN 0.205 nan 8.190 nan 0.000 0.462 721 L N -0.427 120.800 121.223 0.006 0.000 2.567 721 L HA 0.203 4.543 4.340 0.000 0.000 0.225 721 L C 0.703 177.573 176.870 0.001 0.000 1.119 721 L CA 0.043 54.885 54.840 0.004 0.000 0.871 721 L CB -0.057 42.005 42.059 0.005 0.000 1.036 721 L HN 0.229 nan 8.230 nan 0.000 0.459 722 K N 0.655 121.056 120.400 0.002 0.000 3.071 722 K HA -0.184 4.136 4.320 0.000 0.000 0.265 722 K C 0.147 176.747 176.600 0.000 0.000 1.060 722 K CA 1.001 57.288 56.287 0.001 0.000 0.767 722 K CB -2.295 30.204 32.500 -0.001 0.000 1.241 722 K HN 0.460 nan 8.250 nan 0.000 0.486 723 T N -1.480 113.075 114.554 0.002 0.000 2.626 723 T HA 0.575 4.925 4.350 0.000 0.000 0.299 723 T C -1.150 173.553 174.700 0.005 0.000 1.181 723 T CA 0.288 62.389 62.100 0.002 0.000 1.053 723 T CB 1.816 70.684 68.868 0.001 0.000 1.566 723 T HN 0.271 nan 8.240 nan 0.000 0.486 724 T N -1.034 113.524 114.554 0.006 0.000 2.924 724 T HA 0.483 4.833 4.350 0.000 0.000 0.291 724 T C 1.161 175.868 174.700 0.012 0.000 1.045 724 T CA -0.189 61.916 62.100 0.009 0.000 1.015 724 T CB 1.105 69.978 68.868 0.008 0.000 1.103 724 T HN 0.488 nan 8.240 nan 0.000 0.496 725 T N 0.607 115.170 114.554 0.015 0.000 2.720 725 T HA -0.136 4.214 4.350 0.000 0.000 0.268 725 T C 1.643 176.355 174.700 0.021 0.000 1.037 725 T CA 1.882 63.994 62.100 0.021 0.000 1.144 725 T CB -0.412 68.471 68.868 0.026 0.000 0.864 725 T HN 0.844 nan 8.240 nan 0.000 0.444 726 E N 0.769 120.980 120.200 0.017 0.000 2.058 726 E HA -0.170 4.180 4.350 0.000 0.000 0.194 726 E C 2.414 179.022 176.600 0.014 0.000 0.997 726 E CA 1.135 57.545 56.400 0.016 0.000 0.801 726 E CB -0.212 29.495 29.700 0.013 0.000 0.746 726 E HN 0.491 nan 8.360 nan 0.000 0.450 727 A N 0.913 123.740 122.820 0.011 0.000 1.902 727 A HA -0.175 4.145 4.320 0.000 0.000 0.217 727 A C 2.186 179.776 177.584 0.009 0.000 1.181 727 A CA 1.491 53.533 52.037 0.008 0.000 0.623 727 A CB -0.384 18.619 19.000 0.005 0.000 0.818 727 A HN 0.272 nan 8.150 nan 0.000 0.443 728 M N -0.489 119.117 119.600 0.011 0.000 2.117 728 M HA -0.096 4.384 4.480 0.000 0.000 0.262 728 M C 2.185 178.496 176.300 0.018 0.000 1.065 728 M CA 1.436 56.743 55.300 0.012 0.000 1.114 728 M CB -1.127 31.480 32.600 0.013 0.000 1.361 728 M HN 0.436 nan 8.290 nan 0.000 0.408 729 I N -0.162 120.422 120.570 0.023 0.000 2.179 729 I HA -0.259 3.912 4.170 0.000 0.000 0.242 729 I C 2.423 178.555 176.117 0.025 0.000 1.088 729 I CA 1.034 62.352 61.300 0.029 0.000 1.357 729 I CB -0.467 37.553 38.000 0.034 0.000 1.051 729 I HN 0.247 nan 8.210 nan 0.000 0.409 730 E N 0.573 120.785 120.200 0.019 0.000 2.077 730 E HA -0.148 4.202 4.350 0.000 0.000 0.193 730 E C 2.460 179.069 176.600 0.015 0.000 0.989 730 E CA 1.139 57.548 56.400 0.016 0.000 0.800 730 E CB -0.378 29.329 29.700 0.012 0.000 0.746 730 E HN 0.335 nan 8.360 nan 0.000 0.452 731 V N 1.722 121.644 119.914 0.013 0.000 2.358 731 V HA -0.235 3.886 4.120 0.000 0.000 0.246 731 V C 2.227 178.331 176.094 0.017 0.000 1.047 731 V CA 1.842 64.148 62.300 0.010 0.000 1.035 731 V CB -0.647 31.178 31.823 0.003 0.000 0.658 731 V HN 0.224 nan 8.190 nan 0.000 0.452 732 N N 0.264 118.978 118.700 0.023 0.000 2.120 732 N HA -0.131 4.609 4.740 0.000 0.000 0.188 732 N C 1.652 177.187 175.510 0.043 0.000 1.024 732 N CA 1.596 54.666 53.050 0.033 0.000 0.852 732 N CB -0.219 38.289 38.487 0.036 0.000 1.003 732 N HN 0.464 nan 8.380 nan 0.000 0.424 733 I N 0.297 120.890 120.570 0.038 0.000 2.179 733 I HA -0.245 3.925 4.170 0.000 0.000 0.242 733 I C 1.504 177.645 176.117 0.041 0.000 1.088 733 I CA 1.030 62.353 61.300 0.040 0.000 1.357 733 I CB -0.285 37.734 38.000 0.031 0.000 1.051 733 I HN 0.274 nan 8.210 nan 0.000 0.409 734 N N 0.267 118.985 118.700 0.030 0.000 2.424 734 N HA -0.092 4.648 4.740 0.000 0.000 0.178 734 N C 1.653 177.176 175.510 0.022 0.000 1.060 734 N CA 0.605 53.670 53.050 0.025 0.000 0.901 734 N CB 0.291 38.787 38.487 0.016 0.000 0.979 734 N HN 0.449 nan 8.380 nan 0.000 0.451 735 K N 0.918 121.332 120.400 0.023 0.000 2.157 735 K HA 0.104 4.424 4.320 0.000 0.000 0.207 735 K C 1.110 177.727 176.600 0.028 0.000 1.030 735 K CA 0.380 56.675 56.287 0.014 0.000 0.965 735 K CB 0.201 32.704 32.500 0.005 0.000 0.877 735 K HN -0.141 nan 8.250 nan 0.000 0.460 736 N N 0.916 119.647 118.700 0.052 0.000 2.354 736 N HA -0.012 4.728 4.740 0.000 0.000 0.179 736 N C 1.713 177.339 175.510 0.192 0.000 1.021 736 N CA 0.807 53.911 53.050 0.090 0.000 0.887 736 N CB 0.152 38.696 38.487 0.095 0.000 0.974 736 N HN 0.225 nan 8.380 nan 0.000 0.437 737 L N -0.881 120.439 121.223 0.162 0.000 2.416 737 L HA 0.130 4.470 4.340 0.000 0.000 0.188 737 L C 2.013 178.989 176.870 0.178 0.000 1.145 737 L CA 0.313 55.278 54.840 0.209 0.000 0.826 737 L CB -0.612 41.505 42.059 0.096 0.000 1.064 737 L HN -0.153 nan 8.230 nan 0.000 0.490 738 V N 0.622 120.593 119.914 0.095 0.000 2.358 738 V HA -0.141 3.979 4.120 0.000 0.000 0.246 738 V C 2.612 178.733 176.094 0.046 0.000 1.047 738 V CA 1.999 64.339 62.300 0.065 0.000 1.035 738 V CB -1.396 30.451 31.823 0.040 0.000 0.658 738 V HN 0.582 nan 8.190 nan 0.000 0.452 739 G N -0.249 108.569 108.800 0.030 0.000 2.459 739 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 739 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 739 G C 1.847 176.728 174.900 -0.032 0.000 1.183 739 G CA 1.245 46.343 45.100 -0.002 0.000 0.776 739 G HN 0.504 nan 8.290 nan 0.000 0.552 740 S N 1.016 116.686 115.700 -0.050 0.000 2.382 740 S HA -0.002 4.468 4.470 0.000 0.000 0.228 740 S C 2.759 177.268 174.600 -0.152 0.000 1.027 740 S CA 1.174 59.261 58.200 -0.187 0.000 0.991 740 S CB -0.345 62.614 63.200 -0.403 0.000 0.823 740 S HN 0.608 nan 8.310 nan 0.000 0.469 741 A N 1.916 124.751 122.820 0.024 0.000 1.877 741 A HA -0.086 4.234 4.320 0.000 0.000 0.216 741 A C 2.060 179.649 177.584 0.009 0.000 1.186 741 A CA 1.473 53.554 52.037 0.073 0.000 0.620 741 A CB -0.529 18.549 19.000 0.130 0.000 0.822 741 A HN 0.368 nan 8.150 nan 0.000 0.443 742 M N -0.294 119.306 119.600 -0.001 0.000 2.279 742 M HA -0.024 4.457 4.480 0.000 0.000 0.264 742 M C 2.208 178.488 176.300 -0.032 0.000 1.062 742 M CA 1.213 56.506 55.300 -0.011 0.000 1.099 742 M CB -1.548 31.047 32.600 -0.008 0.000 1.394 742 M HN 0.476 nan 8.290 nan 0.000 0.426 743 A N -0.598 122.189 122.820 -0.056 0.000 2.208 743 A HA 0.407 4.727 4.320 0.000 0.000 0.209 743 A C 1.545 179.078 177.584 -0.085 0.000 1.161 743 A CA 0.819 52.812 52.037 -0.074 0.000 0.782 743 A CB -0.757 18.184 19.000 -0.097 0.000 0.816 743 A HN 0.627 nan 8.150 nan 0.000 0.477 744 G N -0.188 108.563 108.800 -0.082 0.000 2.289 744 G HA2 -0.170 3.791 3.960 0.000 0.000 0.280 744 G HA3 -0.170 3.791 3.960 0.000 0.000 0.280 744 G C 0.167 174.987 174.900 -0.133 0.000 1.089 744 G CA 0.532 45.584 45.100 -0.080 0.000 0.939 744 G HN 1.008 nan 8.290 nan 0.000 0.499 745 S N -0.438 115.130 115.700 -0.222 0.000 2.537 745 S HA 0.697 5.168 4.470 0.000 0.000 0.275 745 S C 0.555 174.933 174.600 -0.369 0.000 1.272 745 S CA -0.806 57.182 58.200 -0.353 0.000 1.050 745 S CB 0.314 63.177 63.200 -0.561 0.000 0.961 745 S HN 0.382 nan 8.310 nan 0.000 0.496 746 I N 4.534 124.901 120.570 -0.339 0.000 2.359 746 I HA 0.377 4.547 4.170 0.000 0.000 0.284 746 I C 1.319 177.070 176.117 -0.609 0.000 1.018 746 I CA 0.147 61.227 61.300 -0.368 0.000 1.173 746 I CB 0.134 38.009 38.000 -0.209 0.000 1.326 746 I HN 1.024 nan 8.210 nan 0.000 0.462 747 G N 4.883 113.071 108.800 -1.021 0.000 2.176 747 G HA2 -0.212 3.749 3.960 0.000 0.000 0.253 747 G HA3 -0.212 3.749 3.960 0.000 0.000 0.253 747 G C 0.812 175.284 174.900 -0.712 0.000 0.979 747 G CA 0.012 44.247 45.100 -1.441 0.000 0.641 747 G HN 0.906 nan 8.290 nan 0.000 0.530 748 G N -0.164 108.236 108.800 -0.667 0.000 4.084 748 G HA2 0.479 4.439 3.960 0.000 0.000 0.293 748 G HA3 0.479 4.439 3.960 0.000 0.000 0.293 748 G C 0.093 174.715 174.900 -0.464 0.000 1.303 748 G CA -0.459 44.370 45.100 -0.451 0.000 1.289 748 G HN 0.401 nan 8.290 nan 0.000 0.609 749 Y N 1.579 121.785 120.300 -0.158 0.000 2.903 749 Y HA 0.244 4.794 4.550 0.000 0.000 0.387 749 Y C 0.711 176.608 175.900 -0.006 0.000 1.189 749 Y CA -0.847 57.216 58.100 -0.061 0.000 1.856 749 Y CB -0.357 38.092 38.460 -0.019 0.000 1.917 749 Y HN 0.572 nan 8.280 nan 0.000 0.448 750 N N -1.971 116.759 118.700 0.050 0.000 2.934 750 N HA 0.649 5.389 4.740 0.000 0.000 0.253 750 N C 0.113 175.645 175.510 0.037 0.000 1.466 750 N CA -0.508 52.578 53.050 0.060 0.000 0.858 750 N CB 0.734 39.257 38.487 0.060 0.000 1.459 750 N HN -0.048 nan 8.380 nan 0.000 0.532 751 A N -0.249 122.615 122.820 0.073 0.000 1.850 751 A HA 0.056 4.376 4.320 0.000 0.000 0.212 751 A C 0.817 178.486 177.584 0.141 0.000 1.208 751 A CA 1.709 53.790 52.037 0.074 0.000 0.609 751 A CB -1.009 18.029 19.000 0.063 0.000 0.860 751 A HN 1.003 nan 8.150 nan 0.000 0.448 752 H N -4.868 114.184 119.070 -0.030 0.000 3.407 752 H HA 0.645 5.201 4.556 0.000 0.000 0.222 752 H C 0.762 176.066 175.328 -0.040 0.000 1.357 752 H CA 0.122 56.148 56.048 -0.037 0.000 1.145 752 H CB -0.202 29.541 29.762 -0.033 0.000 2.622 752 H HN 0.274 nan 8.280 nan 0.000 0.556 753 A N 1.320 124.090 122.820 -0.083 0.000 1.958 753 A HA -0.190 4.130 4.320 0.000 0.000 0.221 753 A C 2.595 180.073 177.584 -0.176 0.000 1.178 753 A CA 2.171 54.121 52.037 -0.144 0.000 0.642 753 A CB -0.966 17.996 19.000 -0.064 0.000 0.816 753 A HN 0.775 nan 8.150 nan 0.000 0.453 754 A N -0.015 122.727 122.820 -0.129 0.000 1.940 754 A HA -0.246 4.074 4.320 0.000 0.000 0.219 754 A C 1.965 179.461 177.584 -0.146 0.000 1.176 754 A CA 1.959 53.915 52.037 -0.134 0.000 0.631 754 A CB -0.666 18.282 19.000 -0.088 0.000 0.814 754 A HN 0.561 nan 8.150 nan 0.000 0.446 755 N N -0.181 118.433 118.700 -0.144 0.000 2.069 755 N HA -0.133 4.607 4.740 0.000 0.000 0.191 755 N C 1.495 176.910 175.510 -0.159 0.000 1.031 755 N CA 1.687 54.663 53.050 -0.123 0.000 0.852 755 N CB -0.418 38.028 38.487 -0.067 0.000 1.018 755 N HN 0.458 nan 8.380 nan 0.000 0.423 756 I N 0.150 120.574 120.570 -0.243 0.000 2.233 756 I HA -0.144 4.026 4.170 0.000 0.000 0.243 756 I C 2.215 178.243 176.117 -0.148 0.000 1.093 756 I CA 0.470 61.660 61.300 -0.183 0.000 1.380 756 I CB -0.437 37.438 38.000 -0.208 0.000 1.067 756 I HN -0.125 nan 8.210 nan 0.000 0.413 757 V N 0.315 120.100 119.914 -0.215 0.000 2.255 757 V HA -0.345 3.775 4.120 0.000 0.000 0.247 757 V C 2.480 178.353 176.094 -0.369 0.000 1.051 757 V CA 2.612 64.697 62.300 -0.359 0.000 1.018 757 V CB -1.178 30.355 31.823 -0.484 0.000 0.641 757 V HN 0.472 nan 8.190 nan 0.000 0.445 758 T N 0.292 114.699 114.554 -0.246 0.000 2.746 758 T HA -0.165 4.185 4.350 0.000 0.000 0.267 758 T C 2.044 176.739 174.700 -0.008 0.000 1.039 758 T CA 1.627 63.656 62.100 -0.118 0.000 1.142 758 T CB -0.479 68.340 68.868 -0.081 0.000 0.866 758 T HN 0.579 nan 8.240 nan 0.000 0.444 759 A N 1.123 123.930 122.820 -0.021 0.000 1.877 759 A HA -0.009 4.311 4.320 0.000 0.000 0.216 759 A C 2.307 179.920 177.584 0.048 0.000 1.186 759 A CA 1.230 53.274 52.037 0.012 0.000 0.620 759 A CB -0.766 18.230 19.000 -0.007 0.000 0.822 759 A HN 0.521 nan 8.150 nan 0.000 0.443 760 I N -2.025 118.584 120.570 0.064 0.000 2.252 760 I HA -0.234 3.936 4.170 0.000 0.000 0.245 760 I C 2.376 178.609 176.117 0.195 0.000 1.102 760 I CA 1.152 62.518 61.300 0.111 0.000 1.385 760 I CB -0.426 37.643 38.000 0.115 0.000 1.064 760 I HN 0.323 nan 8.210 nan 0.000 0.414 761 Y N 0.971 121.257 120.300 -0.023 0.000 2.128 761 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 761 Y C 2.449 178.344 175.900 -0.009 0.000 1.154 761 Y CA 1.254 59.344 58.100 -0.017 0.000 1.149 761 Y CB -0.712 37.739 38.460 -0.015 0.000 0.976 761 Y HN 0.092 nan 8.280 nan 0.000 0.505 762 I N -0.791 119.873 120.570 0.156 0.000 2.252 762 I HA -0.300 3.870 4.170 0.000 0.000 0.245 762 I C 2.535 178.684 176.117 0.053 0.000 1.102 762 I CA 1.198 62.548 61.300 0.084 0.000 1.385 762 I CB -0.641 37.398 38.000 0.065 0.000 1.064 762 I HN 0.126 nan 8.210 nan 0.000 0.414 763 A N -0.464 122.388 122.820 0.052 0.000 1.930 763 A HA -0.187 4.133 4.320 0.000 0.000 0.217 763 A C 2.040 179.634 177.584 0.016 0.000 1.175 763 A CA 1.457 53.514 52.037 0.033 0.000 0.627 763 A CB -0.840 18.180 19.000 0.033 0.000 0.815 763 A HN 0.574 nan 8.150 nan 0.000 0.443 764 C N -0.828 118.476 119.300 0.007 0.000 2.688 764 C HA 0.512 4.972 4.460 0.000 0.000 0.297 764 C C 1.709 176.665 174.990 -0.056 0.000 1.308 764 C CA -0.172 58.830 59.018 -0.028 0.000 1.726 764 C CB -1.137 26.577 27.740 -0.043 0.000 1.982 764 C HN 1.046 nan 8.230 nan 0.000 0.604 765 G N 1.442 110.220 108.800 -0.036 0.000 2.198 765 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 765 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 765 G C 0.026 174.877 174.900 -0.082 0.000 1.025 765 G CA 0.087 45.162 45.100 -0.041 0.000 0.769 765 G HN 0.528 nan 8.290 nan 0.000 0.507 766 Q N 0.011 119.730 119.800 -0.135 0.000 2.316 766 Q HA 0.333 4.673 4.340 0.000 0.000 0.215 766 Q C -0.003 175.944 176.000 -0.089 0.000 1.020 766 Q CA -0.560 55.096 55.803 -0.245 0.000 0.970 766 Q CB 0.556 28.866 28.738 -0.714 0.000 1.187 766 Q HN 0.319 nan 8.270 nan 0.000 0.546 767 D N 0.227 120.586 120.400 -0.067 0.000 2.374 767 D HA 0.216 4.856 4.640 0.000 0.000 0.240 767 D C 0.338 176.734 176.300 0.160 0.000 1.229 767 D CA -0.066 53.958 54.000 0.040 0.000 0.895 767 D CB 0.759 41.579 40.800 0.032 0.000 1.046 767 D HN 0.526 nan 8.370 nan 0.000 0.498 768 A N 3.723 126.635 122.820 0.154 0.000 2.070 768 A HA -0.054 4.267 4.320 0.000 0.000 0.220 768 A C 2.069 179.723 177.584 0.117 0.000 1.159 768 A CA 1.446 53.594 52.037 0.184 0.000 0.656 768 A CB -0.171 18.897 19.000 0.114 0.000 0.800 768 A HN 0.603 nan 8.150 nan 0.000 0.453 769 A N -0.680 122.194 122.820 0.090 0.000 2.070 769 A HA -0.158 4.162 4.320 0.000 0.000 0.220 769 A C 1.905 179.529 177.584 0.066 0.000 1.159 769 A CA 1.341 53.414 52.037 0.060 0.000 0.656 769 A CB -0.405 18.625 19.000 0.049 0.000 0.800 769 A HN 0.653 nan 8.150 nan 0.000 0.453 770 Q N -0.354 119.515 119.800 0.114 0.000 2.482 770 Q HA -0.091 4.249 4.340 0.000 0.000 0.209 770 Q C 1.398 177.446 176.000 0.080 0.000 0.961 770 Q CA 0.689 56.566 55.803 0.124 0.000 0.945 770 Q CB -0.309 28.537 28.738 0.179 0.000 1.012 770 Q HN 1.002 nan 8.270 nan 0.000 0.515 771 N N -1.218 117.482 118.700 0.001 0.000 2.364 771 N HA -0.149 4.591 4.740 0.000 0.000 0.183 771 N C 1.370 176.831 175.510 -0.082 0.000 1.022 771 N CA 0.773 53.738 53.050 -0.142 0.000 0.883 771 N CB -0.076 38.306 38.487 -0.175 0.000 0.965 771 N HN -0.070 nan 8.380 nan 0.000 0.438 772 V N 0.394 120.290 119.914 -0.030 0.000 2.231 772 V HA -0.200 3.920 4.120 0.000 0.000 0.248 772 V C 2.491 178.574 176.094 -0.018 0.000 1.054 772 V CA 2.265 64.550 62.300 -0.024 0.000 1.015 772 V CB -1.193 30.627 31.823 -0.004 0.000 0.638 772 V HN 0.700 nan 8.190 nan 0.000 0.444 773 G N -1.830 106.975 108.800 0.007 0.000 2.545 773 G HA2 -0.093 3.867 3.960 0.000 0.000 0.212 773 G HA3 -0.093 3.867 3.960 0.000 0.000 0.212 773 G C 1.724 176.646 174.900 0.037 0.000 1.144 773 G CA 0.736 45.854 45.100 0.030 0.000 0.813 773 G HN 0.477 nan 8.290 nan 0.000 0.531 774 S N 1.220 116.930 115.700 0.017 0.000 2.419 774 S HA -0.122 4.348 4.470 0.000 0.000 0.233 774 S C 2.513 177.084 174.600 -0.048 0.000 1.016 774 S CA 1.468 59.672 58.200 0.006 0.000 0.974 774 S CB -0.147 63.053 63.200 0.001 0.000 0.786 774 S HN 0.577 nan 8.310 nan 0.000 0.492 775 S N 1.164 116.818 115.700 -0.077 0.000 2.593 775 S HA 0.124 4.594 4.470 0.000 0.000 0.217 775 S C 0.317 174.913 174.600 -0.007 0.000 0.966 775 S CA -0.402 57.751 58.200 -0.078 0.000 0.914 775 S CB -0.349 62.783 63.200 -0.114 0.000 0.776 775 S HN 0.236 nan 8.310 nan 0.000 0.523 776 N N 2.032 120.764 118.700 0.053 0.000 2.359 776 N HA 0.154 4.895 4.740 0.000 0.000 0.261 776 N C -0.744 174.923 175.510 0.262 0.000 1.267 776 N CA 0.328 53.474 53.050 0.159 0.000 0.864 776 N CB 0.486 39.167 38.487 0.323 0.000 1.063 776 N HN 0.470 nan 8.380 nan 0.000 0.474 777 C N 3.975 123.443 119.300 0.281 0.000 3.113 777 C HA 0.523 4.984 4.460 0.000 0.000 0.376 777 C C -0.792 174.398 174.990 0.333 0.000 1.077 777 C CA -0.992 58.193 59.018 0.278 0.000 1.253 777 C CB 0.387 28.198 27.740 0.119 0.000 1.637 777 C HN 0.756 nan 8.230 nan 0.000 0.535 778 I N 5.288 126.088 120.570 0.384 0.000 2.389 778 I HA 0.513 4.683 4.170 0.000 0.000 0.288 778 I C -0.073 176.146 176.117 0.170 0.000 0.999 778 I CA 0.368 61.862 61.300 0.323 0.000 1.129 778 I CB 1.662 39.884 38.000 0.370 0.000 1.288 778 I HN 0.761 nan 8.210 nan 0.000 0.444 779 T N 8.289 122.926 114.554 0.138 0.000 2.749 779 T HA 0.535 4.885 4.350 0.000 0.000 0.287 779 T C -0.317 174.423 174.700 0.068 0.000 0.970 779 T CA -0.325 61.822 62.100 0.078 0.000 0.980 779 T CB 0.742 69.650 68.868 0.066 0.000 0.924 779 T HN 0.362 nan 8.240 nan 0.000 0.456 780 L N 3.919 125.167 121.223 0.042 0.000 2.365 780 L HA 0.684 5.024 4.340 0.000 0.000 0.273 780 L C -0.358 176.535 176.870 0.039 0.000 1.000 780 L CA -0.798 54.076 54.840 0.056 0.000 0.819 780 L CB 1.883 43.993 42.059 0.085 0.000 1.284 780 L HN 0.440 nan 8.230 nan 0.000 0.418 781 M N 3.319 122.960 119.600 0.067 0.000 2.386 781 M HA 0.468 4.948 4.480 0.000 0.000 0.293 781 M C -1.105 175.267 176.300 0.119 0.000 1.120 781 M CA -0.473 54.872 55.300 0.075 0.000 0.909 781 M CB 2.896 35.520 32.600 0.039 0.000 1.661 781 M HN 0.637 nan 8.290 nan 0.000 0.452 782 E N 1.532 121.838 120.200 0.177 0.000 2.433 782 E HA 0.818 5.168 4.350 0.000 0.000 0.278 782 E C -1.473 175.201 176.600 0.125 0.000 0.976 782 E CA -1.264 55.216 56.400 0.133 0.000 0.793 782 E CB 1.718 31.488 29.700 0.116 0.000 1.311 782 E HN 0.663 nan 8.360 nan 0.000 0.460 783 A N 0.998 123.861 122.820 0.072 0.000 2.425 783 A HA 0.530 4.850 4.320 0.000 0.000 0.249 783 A C -0.124 177.489 177.584 0.048 0.000 1.084 783 A CA 0.040 52.110 52.037 0.056 0.000 0.781 783 A CB 0.923 19.943 19.000 0.033 0.000 1.019 783 A HN 0.456 nan 8.150 nan 0.000 0.490 784 S N -0.069 115.662 115.700 0.052 0.000 2.651 784 S HA 0.832 5.302 4.470 0.000 0.000 0.279 784 S C -0.111 174.505 174.600 0.028 0.000 1.148 784 S CA 0.640 58.861 58.200 0.036 0.000 0.837 784 S CB 1.324 64.572 63.200 0.079 0.000 1.138 784 S HN 2.750 nan 8.310 nan 0.000 0.478 785 G N 2.216 111.026 108.800 0.015 0.000 2.712 785 G HA2 -0.092 3.868 3.960 0.000 0.000 0.683 785 G HA3 -0.092 3.868 3.960 0.000 0.000 0.683 785 G C -2.137 172.766 174.900 0.006 0.000 1.320 785 G CA -0.182 44.926 45.100 0.014 0.000 0.847 785 G HN 0.564 nan 8.290 nan 0.000 0.553 786 P HA -0.063 nan 4.420 nan 0.000 0.217 786 P C 1.741 179.043 177.300 0.003 0.000 1.150 786 P CA 2.650 65.751 63.100 0.002 0.000 0.832 786 P CB -0.242 31.460 31.700 0.003 0.000 0.787 787 T N -5.112 109.446 114.554 0.006 0.000 3.107 787 T HA 0.116 4.466 4.350 0.000 0.000 0.249 787 T C 0.858 175.562 174.700 0.008 0.000 1.096 787 T CA 0.204 62.308 62.100 0.006 0.000 1.012 787 T CB -1.092 67.781 68.868 0.008 0.000 0.977 787 T HN 0.002 nan 8.240 nan 0.000 0.527 788 N N 1.235 119.940 118.700 0.009 0.000 2.735 788 N HA -0.174 4.566 4.740 0.000 0.000 0.248 788 N C 0.245 175.765 175.510 0.017 0.000 1.083 788 N CA 1.103 54.160 53.050 0.011 0.000 0.703 788 N CB -1.346 37.145 38.487 0.007 0.000 1.005 788 N HN 0.761 nan 8.380 nan 0.000 0.550 789 E N -1.355 118.856 120.200 0.019 0.000 2.601 789 E HA 0.087 4.438 4.350 0.000 0.000 0.219 789 E C -0.673 175.943 176.600 0.026 0.000 0.964 789 E CA -0.330 56.083 56.400 0.020 0.000 1.050 789 E CB 0.402 30.111 29.700 0.015 0.000 1.068 789 E HN 0.386 nan 8.360 nan 0.000 0.496 790 D N 0.936 121.355 120.400 0.033 0.000 2.312 790 D HA 0.179 4.819 4.640 0.000 0.000 0.248 790 D C -0.515 175.821 176.300 0.059 0.000 1.086 790 D CA -0.381 53.645 54.000 0.042 0.000 0.948 790 D CB 1.683 42.510 40.800 0.045 0.000 1.162 790 D HN -0.047 nan 8.370 nan 0.000 0.446 791 L N 2.532 123.791 121.223 0.060 0.000 2.262 791 L HA 0.237 4.577 4.340 0.000 0.000 0.288 791 L C -1.262 175.667 176.870 0.099 0.000 1.035 791 L CA -0.719 54.162 54.840 0.070 0.000 0.820 791 L CB 0.486 42.566 42.059 0.036 0.000 1.204 791 L HN 0.237 nan 8.230 nan 0.000 0.424 792 Y N 6.133 126.440 120.300 0.012 0.000 2.336 792 Y HA 0.546 5.096 4.550 -0.000 0.000 0.335 792 Y C -0.662 175.247 175.900 0.015 0.000 1.046 792 Y CA -0.324 57.784 58.100 0.012 0.000 1.198 792 Y CB 0.884 39.350 38.460 0.009 0.000 1.182 792 Y HN 0.647 nan 8.280 nan 0.000 0.502 793 I N 6.205 126.397 120.570 -0.630 0.000 2.608 793 I HA 0.575 4.745 4.170 0.000 0.000 0.295 793 I C -1.314 174.388 176.117 -0.693 0.000 1.049 793 I CA -0.415 60.592 61.300 -0.488 0.000 1.063 793 I CB 1.569 39.445 38.000 -0.207 0.000 1.248 793 I HN 0.762 nan 8.210 nan 0.000 0.424 794 S N 5.878 121.336 115.700 -0.402 0.000 2.549 794 S HA 0.675 5.145 4.470 0.000 0.000 0.280 794 S C -1.242 173.311 174.600 -0.079 0.000 1.109 794 S CA -0.658 57.404 58.200 -0.229 0.000 0.905 794 S CB 1.521 64.658 63.200 -0.105 0.000 1.081 794 S HN 0.675 nan 8.310 nan 0.000 0.477 795 C N 2.377 121.650 119.300 -0.045 0.000 2.396 795 C HA 0.817 5.277 4.460 0.000 0.000 0.321 795 C C -0.090 174.907 174.990 0.012 0.000 1.233 795 C CA -0.365 58.654 59.018 0.000 0.000 1.440 795 C CB 1.066 28.803 27.740 -0.005 0.000 2.110 795 C HN 0.969 nan 8.230 nan 0.000 0.473 796 T N 4.879 119.456 114.554 0.039 0.000 2.786 796 T HA 0.545 4.895 4.350 0.000 0.000 0.283 796 T C -0.425 174.302 174.700 0.045 0.000 0.992 796 T CA -0.229 61.881 62.100 0.016 0.000 0.954 796 T CB 0.774 69.632 68.868 -0.017 0.000 0.934 796 T HN 0.564 nan 8.240 nan 0.000 0.440 797 M N 5.239 124.851 119.600 0.019 0.000 1.999 797 M HA 0.274 4.754 4.480 0.000 0.000 0.299 797 M C -1.951 174.352 176.300 0.004 0.000 0.900 797 M CA -2.075 53.256 55.300 0.051 0.000 0.904 797 M CB 2.586 35.213 32.600 0.045 0.000 1.477 797 M HN 0.259 nan 8.290 nan 0.000 0.403 798 P HA 0.017 nan 4.420 nan 0.000 0.245 798 P C 0.171 177.458 177.300 -0.023 0.000 1.206 798 P CA 0.655 63.700 63.100 -0.091 0.000 0.781 798 P CB 0.243 31.792 31.700 -0.252 0.000 0.994 799 S N -1.095 114.627 115.700 0.038 0.000 2.665 799 S HA 0.336 4.806 4.470 0.000 0.000 0.235 799 S C -0.007 174.632 174.600 0.066 0.000 1.084 799 S CA -0.643 57.587 58.200 0.050 0.000 1.151 799 S CB -1.159 62.085 63.200 0.075 0.000 1.151 799 S HN -0.086 nan 8.310 nan 0.000 0.461 800 I N 2.403 123.010 120.570 0.062 0.000 2.421 800 I HA 0.152 4.323 4.170 0.000 0.000 0.291 800 I C 0.107 176.287 176.117 0.105 0.000 1.089 800 I CA 0.184 61.543 61.300 0.099 0.000 1.354 800 I CB 0.349 38.401 38.000 0.087 0.000 1.413 800 I HN 0.378 nan 8.210 nan 0.000 0.513 801 E N 7.535 127.827 120.200 0.154 0.000 2.046 801 E HA 0.604 4.954 4.350 0.000 0.000 0.279 801 E C -0.682 175.952 176.600 0.056 0.000 0.989 801 E CA -0.188 56.274 56.400 0.103 0.000 0.798 801 E CB 1.668 31.433 29.700 0.110 0.000 1.086 801 E HN 0.473 nan 8.360 nan 0.000 0.399 802 I N 1.631 122.182 120.570 -0.031 0.000 2.918 802 I HA 0.678 4.849 4.170 0.000 0.000 0.301 802 I C -0.845 175.196 176.117 -0.125 0.000 1.312 802 I CA -0.488 60.724 61.300 -0.147 0.000 1.007 802 I CB 2.087 40.021 38.000 -0.110 0.000 1.281 802 I HN 0.570 nan 8.210 nan 0.000 0.440 803 G N 1.089 109.791 108.800 -0.163 0.000 2.692 803 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 803 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 803 G C -0.361 174.463 174.900 -0.126 0.000 1.423 803 G CA 0.238 45.261 45.100 -0.127 0.000 0.843 803 G HN 0.605 nan 8.290 nan 0.000 0.486 804 T N -2.949 111.542 114.554 -0.105 0.000 3.043 804 T HA 0.417 4.768 4.350 0.000 0.000 0.272 804 T C 0.508 175.161 174.700 -0.077 0.000 0.990 804 T CA 0.733 62.781 62.100 -0.087 0.000 0.897 804 T CB -0.141 68.684 68.868 -0.072 0.000 1.111 804 T HN 1.448 nan 8.240 nan 0.000 0.529 805 V N -1.672 118.190 119.914 -0.086 0.000 2.914 805 V HA 0.961 5.082 4.120 0.000 0.000 0.314 805 V C 0.418 176.471 176.094 -0.068 0.000 1.084 805 V CA -0.369 61.887 62.300 -0.073 0.000 0.963 805 V CB 0.723 32.498 31.823 -0.080 0.000 1.025 805 V HN 0.933 nan 8.190 nan 0.000 0.432 806 G N 0.668 109.438 108.800 -0.050 0.000 2.758 806 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 806 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 806 G C 0.693 175.570 174.900 -0.037 0.000 1.389 806 G CA 0.094 45.170 45.100 -0.039 0.000 0.845 806 G HN 2.966 nan 8.290 nan 0.000 0.572 807 G N -0.112 108.673 108.800 -0.024 0.000 2.611 807 G HA2 0.128 4.088 3.960 0.000 0.000 0.301 807 G HA3 0.128 4.088 3.960 0.000 0.000 0.301 807 G C 1.987 176.877 174.900 -0.015 0.000 1.233 807 G CA 2.082 47.171 45.100 -0.018 0.000 0.993 807 G HN 2.525 nan 8.290 nan 0.000 0.553 808 G N -0.544 108.245 108.800 -0.018 0.000 2.534 808 G HA2 0.192 4.152 3.960 0.000 0.000 0.217 808 G HA3 0.192 4.152 3.960 0.000 0.000 0.217 808 G C 1.819 176.706 174.900 -0.022 0.000 1.128 808 G CA 2.233 47.326 45.100 -0.010 0.000 0.784 808 G HN 1.905 nan 8.290 nan 0.000 0.542 809 T N -2.132 112.399 114.554 -0.039 0.000 3.160 809 T HA 0.039 4.389 4.350 0.000 0.000 0.257 809 T C 1.812 176.489 174.700 -0.037 0.000 1.147 809 T CA 0.580 62.653 62.100 -0.044 0.000 1.064 809 T CB -0.169 68.663 68.868 -0.061 0.000 0.949 809 T HN 0.116 nan 8.240 nan 0.000 0.526 810 N N 0.813 119.495 118.700 -0.031 0.000 2.446 810 N HA 0.181 4.921 4.740 0.000 0.000 0.179 810 N C 0.293 175.780 175.510 -0.038 0.000 1.054 810 N CA 0.194 53.225 53.050 -0.031 0.000 0.905 810 N CB -0.050 38.422 38.487 -0.025 0.000 0.973 810 N HN 0.516 nan 8.380 nan 0.000 0.448 811 L N 1.118 122.321 121.223 -0.032 0.000 2.350 811 L HA 0.208 4.548 4.340 0.000 0.000 0.275 811 L C 1.814 178.651 176.870 -0.055 0.000 1.099 811 L CA -0.413 54.400 54.840 -0.045 0.000 0.808 811 L CB 1.176 43.233 42.059 -0.004 0.000 1.149 811 L HN -0.093 nan 8.230 nan 0.000 0.442 812 L N 2.544 123.713 121.223 -0.089 0.000 2.046 812 L HA -0.119 4.221 4.340 0.000 0.000 0.208 812 L C -0.410 176.425 176.870 -0.059 0.000 1.077 812 L CA 1.414 56.205 54.840 -0.082 0.000 0.747 812 L CB -1.404 40.588 42.059 -0.112 0.000 0.896 812 L HN 0.599 nan 8.230 nan 0.000 0.432 813 P HA -0.165 nan 4.420 nan 0.000 0.216 813 P C 1.429 178.721 177.300 -0.014 0.000 1.153 813 P CA 1.109 64.192 63.100 -0.028 0.000 0.848 813 P CB 0.068 31.764 31.700 -0.007 0.000 0.787 814 Q N -0.484 119.311 119.800 -0.010 0.000 2.124 814 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 814 Q C 2.321 178.309 176.000 -0.019 0.000 0.977 814 Q CA 1.485 57.282 55.803 -0.010 0.000 0.850 814 Q CB -0.772 27.960 28.738 -0.010 0.000 0.901 814 Q HN 0.386 nan 8.270 nan 0.000 0.429 815 Q N -0.668 119.117 119.800 -0.025 0.000 2.170 815 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 815 Q C 2.009 177.998 176.000 -0.018 0.000 0.976 815 Q CA 1.064 56.852 55.803 -0.026 0.000 0.858 815 Q CB -0.168 28.552 28.738 -0.032 0.000 0.907 815 Q HN 0.444 nan 8.270 nan 0.000 0.433 816 A N 0.211 123.021 122.820 -0.018 0.000 1.883 816 A HA -0.214 4.107 4.320 0.000 0.000 0.217 816 A C 2.271 179.855 177.584 -0.001 0.000 1.186 816 A CA 1.422 53.452 52.037 -0.011 0.000 0.624 816 A CB -0.913 18.079 19.000 -0.013 0.000 0.822 816 A HN 0.498 nan 8.150 nan 0.000 0.444 817 C N -0.923 118.377 119.300 -0.000 0.000 2.435 817 C HA 0.049 4.509 4.460 0.000 0.000 0.279 817 C C 2.619 177.614 174.990 0.008 0.000 1.321 817 C CA 0.787 59.810 59.018 0.007 0.000 1.752 817 C CB -1.481 26.263 27.740 0.008 0.000 1.959 817 C HN 0.614 nan 8.230 nan 0.000 0.500 818 L N 0.196 121.416 121.223 -0.003 0.000 2.093 818 L HA -0.201 4.139 4.340 0.000 0.000 0.208 818 L C 2.759 179.635 176.870 0.010 0.000 1.085 818 L CA 1.480 56.316 54.840 -0.006 0.000 0.755 818 L CB -0.677 41.369 42.059 -0.022 0.000 0.904 818 L HN 0.419 nan 8.230 nan 0.000 0.435 819 Q N -0.669 119.136 119.800 0.009 0.000 2.167 819 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 819 Q C 2.335 178.353 176.000 0.031 0.000 0.970 819 Q CA 1.286 57.099 55.803 0.016 0.000 0.855 819 Q CB -0.092 28.649 28.738 0.005 0.000 0.911 819 Q HN 0.527 nan 8.270 nan 0.000 0.438 820 M N 0.010 119.630 119.600 0.034 0.000 2.144 820 M HA -0.208 4.272 4.480 0.000 0.000 0.260 820 M C 1.625 177.980 176.300 0.091 0.000 1.067 820 M CA 1.464 56.793 55.300 0.049 0.000 1.095 820 M CB -0.089 32.538 32.600 0.045 0.000 1.365 820 M HN 0.211 nan 8.290 nan 0.000 0.406 821 L N -1.105 120.183 121.223 0.107 0.000 2.592 821 L HA 0.213 4.553 4.340 0.000 0.000 0.227 821 L C 1.227 178.223 176.870 0.208 0.000 1.127 821 L CA 0.086 55.046 54.840 0.200 0.000 0.884 821 L CB -0.274 41.843 42.059 0.095 0.000 1.065 821 L HN 0.567 nan 8.230 nan 0.000 0.457 822 G N 0.908 109.776 108.800 0.113 0.000 2.176 822 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 822 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 822 G C 0.601 175.544 174.900 0.071 0.000 1.024 822 G CA 0.448 45.600 45.100 0.087 0.000 0.755 822 G HN 0.363 nan 8.290 nan 0.000 0.507 823 V N -3.474 116.467 119.914 0.045 0.000 3.346 823 V HA 0.461 4.581 4.120 0.000 0.000 0.309 823 V C 0.802 176.892 176.094 -0.007 0.000 1.457 823 V CA 0.451 62.760 62.300 0.015 0.000 1.069 823 V CB 0.831 32.649 31.823 -0.007 0.000 0.944 823 V HN 0.407 nan 8.190 nan 0.000 0.449 824 Q N 2.162 121.960 119.800 -0.003 0.000 2.311 824 Q HA 0.455 4.795 4.340 0.000 0.000 0.272 824 Q C 0.693 176.682 176.000 -0.018 0.000 1.012 824 Q CA 1.858 57.652 55.803 -0.015 0.000 0.891 824 Q CB 0.819 29.551 28.738 -0.011 0.000 1.201 824 Q HN 1.121 nan 8.270 nan 0.000 0.391 825 G N 2.512 111.294 108.800 -0.029 0.000 2.741 825 G HA2 -0.134 3.826 3.960 0.000 0.000 0.222 825 G HA3 -0.134 3.826 3.960 0.000 0.000 0.222 825 G C -0.780 174.099 174.900 -0.035 0.000 1.364 825 G CA -0.346 44.736 45.100 -0.030 0.000 0.866 825 G HN 0.992 nan 8.290 nan 0.000 0.555 826 A N -1.132 121.669 122.820 -0.031 0.000 2.354 826 A HA 0.560 4.880 4.320 0.000 0.000 0.269 826 A C 0.785 178.365 177.584 -0.006 0.000 1.109 826 A CA 0.663 52.678 52.037 -0.036 0.000 0.800 826 A CB 0.844 19.826 19.000 -0.030 0.000 1.045 826 A HN 2.278 nan 8.150 nan 0.000 0.489 827 C N 3.576 122.874 119.300 -0.004 0.000 2.349 827 C HA 0.335 4.796 4.460 0.000 0.000 0.348 827 C C 1.496 176.513 174.990 0.045 0.000 1.223 827 C CA -0.552 58.477 59.018 0.018 0.000 1.746 827 C CB -1.343 26.407 27.740 0.016 0.000 2.360 827 C HN 1.013 nan 8.230 nan 0.000 0.533 828 K N 2.364 122.791 120.400 0.045 0.000 2.001 828 K HA -0.082 4.238 4.320 0.000 0.000 0.208 828 K C 1.362 177.997 176.600 0.058 0.000 1.048 828 K CA 1.811 58.132 56.287 0.058 0.000 0.932 828 K CB 0.046 32.571 32.500 0.042 0.000 0.715 828 K HN 0.674 nan 8.250 nan 0.000 0.437 829 D N 0.297 120.723 120.400 0.044 0.000 2.183 829 D HA -0.090 4.551 4.640 0.000 0.000 0.203 829 D C 0.305 176.633 176.300 0.046 0.000 0.969 829 D CA 1.054 55.078 54.000 0.039 0.000 0.842 829 D CB -0.065 40.753 40.800 0.030 0.000 0.957 829 D HN 0.038 nan 8.370 nan 0.000 0.484 830 N N 0.104 118.834 118.700 0.050 0.000 2.727 830 N HA 0.197 4.937 4.740 0.000 0.000 0.252 830 N C -2.917 172.630 175.510 0.062 0.000 1.283 830 N CA -1.791 51.291 53.050 0.053 0.000 0.782 830 N CB 1.241 39.752 38.487 0.040 0.000 1.199 830 N HN -0.272 nan 8.380 nan 0.000 0.520 831 P HA 0.170 nan 4.420 nan 0.000 0.260 831 P C 0.813 178.143 177.300 0.050 0.000 1.185 831 P CA 0.891 64.062 63.100 0.118 0.000 0.763 831 P CB 0.490 32.379 31.700 0.315 0.000 0.776 832 G N 3.200 111.987 108.800 -0.022 0.000 2.232 832 G HA2 -0.272 3.688 3.960 0.000 0.000 0.226 832 G HA3 -0.272 3.688 3.960 0.000 0.000 0.226 832 G C 1.172 176.060 174.900 -0.019 0.000 0.996 832 G CA 0.387 45.467 45.100 -0.035 0.000 0.626 832 G HN 0.508 nan 8.290 nan 0.000 0.509 833 E N 1.375 121.574 120.200 -0.001 0.000 2.110 833 E HA -0.069 4.281 4.350 0.000 0.000 0.193 833 E C 2.222 178.821 176.600 -0.003 0.000 0.988 833 E CA 2.049 58.453 56.400 0.006 0.000 0.804 833 E CB -0.307 29.405 29.700 0.020 0.000 0.745 833 E HN 0.500 nan 8.360 nan 0.000 0.458 834 N N 0.070 118.762 118.700 -0.013 0.000 2.142 834 N HA -0.082 4.658 4.740 0.000 0.000 0.186 834 N C 1.548 177.034 175.510 -0.040 0.000 1.023 834 N CA 1.585 54.624 53.050 -0.019 0.000 0.852 834 N CB -0.639 37.833 38.487 -0.023 0.000 0.998 834 N HN 0.300 nan 8.380 nan 0.000 0.424 835 A N 1.346 124.135 122.820 -0.052 0.000 1.898 835 A HA -0.075 4.245 4.320 0.000 0.000 0.216 835 A C 2.241 179.795 177.584 -0.049 0.000 1.181 835 A CA 1.046 53.046 52.037 -0.062 0.000 0.620 835 A CB -0.368 18.588 19.000 -0.073 0.000 0.819 835 A HN 0.196 nan 8.150 nan 0.000 0.442 836 R N -1.117 119.362 120.500 -0.035 0.000 2.081 836 R HA -0.187 4.153 4.340 0.000 0.000 0.235 836 R C 2.515 178.794 176.300 -0.036 0.000 1.131 836 R CA 1.716 57.800 56.100 -0.026 0.000 0.960 836 R CB -0.279 30.015 30.300 -0.011 0.000 0.856 836 R HN 0.634 nan 8.270 nan 0.000 0.436 837 Q N 1.038 120.817 119.800 -0.036 0.000 2.050 837 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 837 Q C 1.915 177.838 176.000 -0.128 0.000 0.980 837 Q CA 1.429 57.198 55.803 -0.058 0.000 0.840 837 Q CB -0.354 28.376 28.738 -0.013 0.000 0.898 837 Q HN 0.221 nan 8.270 nan 0.000 0.424 838 L N 0.131 121.290 121.223 -0.106 0.000 2.083 838 L HA -0.038 4.302 4.340 0.000 0.000 0.209 838 L C 2.074 178.887 176.870 -0.095 0.000 1.083 838 L CA 2.238 57.006 54.840 -0.120 0.000 0.752 838 L CB -1.145 40.859 42.059 -0.092 0.000 0.899 838 L HN 0.273 nan 8.230 nan 0.000 0.433 839 A N -0.535 122.248 122.820 -0.062 0.000 1.933 839 A HA -0.208 4.112 4.320 0.000 0.000 0.218 839 A C 2.415 179.970 177.584 -0.048 0.000 1.175 839 A CA 1.688 53.708 52.037 -0.028 0.000 0.628 839 A CB -0.508 18.483 19.000 -0.014 0.000 0.814 839 A HN 0.500 nan 8.150 nan 0.000 0.444 840 R N -0.656 119.798 120.500 -0.076 0.000 2.081 840 R HA -0.049 4.291 4.340 0.000 0.000 0.235 840 R C 1.981 178.198 176.300 -0.138 0.000 1.131 840 R CA 1.563 57.612 56.100 -0.086 0.000 0.960 840 R CB -0.506 29.749 30.300 -0.075 0.000 0.856 840 R HN 0.577 nan 8.270 nan 0.000 0.436 841 I N 0.201 120.629 120.570 -0.236 0.000 2.226 841 I HA -0.264 3.906 4.170 0.000 0.000 0.245 841 I C 2.304 178.330 176.117 -0.152 0.000 1.100 841 I CA 1.102 62.215 61.300 -0.311 0.000 1.374 841 I CB -0.271 37.444 38.000 -0.475 0.000 1.057 841 I HN -0.042 nan 8.210 nan 0.000 0.413 842 V N 0.008 119.869 119.914 -0.089 0.000 2.255 842 V HA -0.377 3.743 4.120 0.000 0.000 0.247 842 V C 2.602 178.672 176.094 -0.041 0.000 1.051 842 V CA 2.124 64.405 62.300 -0.031 0.000 1.018 842 V CB -0.573 31.278 31.823 0.047 0.000 0.641 842 V HN 0.651 nan 8.190 nan 0.000 0.445 843 C N 0.712 119.989 119.300 -0.038 0.000 2.429 843 C HA -0.088 4.372 4.460 0.000 0.000 0.277 843 C C 2.969 177.937 174.990 -0.038 0.000 1.262 843 C CA 1.003 60.002 59.018 -0.032 0.000 1.733 843 C CB -1.559 26.166 27.740 -0.024 0.000 2.010 843 C HN 0.670 nan 8.230 nan 0.000 0.483 844 G N -0.569 108.203 108.800 -0.047 0.000 2.418 844 G HA2 -0.183 3.778 3.960 0.000 0.000 0.217 844 G HA3 -0.183 3.778 3.960 0.000 0.000 0.217 844 G C 1.759 176.641 174.900 -0.030 0.000 1.158 844 G CA 1.640 46.719 45.100 -0.035 0.000 0.771 844 G HN 0.551 nan 8.290 nan 0.000 0.545 845 T N 0.814 115.343 114.554 -0.042 0.000 2.821 845 T HA -0.068 4.282 4.350 0.000 0.000 0.267 845 T C 2.514 177.184 174.700 -0.050 0.000 1.046 845 T CA 0.972 63.051 62.100 -0.036 0.000 1.139 845 T CB -0.217 68.627 68.868 -0.040 0.000 0.871 845 T HN 0.049 nan 8.240 nan 0.000 0.454 846 V N 1.747 121.623 119.914 -0.064 0.000 2.282 846 V HA -0.249 3.871 4.120 0.000 0.000 0.249 846 V C 2.466 178.532 176.094 -0.047 0.000 1.057 846 V CA 1.989 64.240 62.300 -0.082 0.000 1.032 846 V CB -0.578 31.203 31.823 -0.070 0.000 0.645 846 V HN 0.483 nan 8.190 nan 0.000 0.447 847 M N -0.421 119.162 119.600 -0.030 0.000 2.108 847 M HA -0.187 4.294 4.480 0.000 0.000 0.261 847 M C 2.154 178.451 176.300 -0.005 0.000 1.066 847 M CA 2.192 57.480 55.300 -0.020 0.000 1.107 847 M CB -0.293 32.287 32.600 -0.034 0.000 1.356 847 M HN 0.372 nan 8.290 nan 0.000 0.406 848 A N 0.013 122.831 122.820 -0.003 0.000 1.883 848 A HA -0.086 4.234 4.320 0.000 0.000 0.217 848 A C 2.261 179.869 177.584 0.040 0.000 1.186 848 A CA 1.909 53.954 52.037 0.014 0.000 0.624 848 A CB -1.687 17.321 19.000 0.014 0.000 0.822 848 A HN 0.626 nan 8.150 nan 0.000 0.444 849 G N -0.570 108.251 108.800 0.035 0.000 2.418 849 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 849 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 849 G C 1.402 176.480 174.900 0.296 0.000 1.158 849 G CA 0.994 46.171 45.100 0.129 0.000 0.771 849 G HN 0.483 nan 8.290 nan 0.000 0.545 850 E N 0.138 120.429 120.200 0.151 0.000 2.051 850 E HA -0.102 4.248 4.350 0.000 0.000 0.192 850 E C 2.544 179.191 176.600 0.077 0.000 0.991 850 E CA 0.564 57.046 56.400 0.137 0.000 0.799 850 E CB -0.546 29.195 29.700 0.069 0.000 0.748 850 E HN 0.320 nan 8.360 nan 0.000 0.449 851 L N 1.045 122.297 121.223 0.048 0.000 2.012 851 L HA -0.179 4.162 4.340 0.000 0.000 0.210 851 L C 2.538 179.423 176.870 0.024 0.000 1.073 851 L CA 1.844 56.698 54.840 0.023 0.000 0.748 851 L CB -0.909 41.157 42.059 0.012 0.000 0.891 851 L HN 0.029 nan 8.230 nan 0.000 0.431 852 S N -1.506 114.218 115.700 0.040 0.000 2.357 852 S HA -0.122 4.348 4.470 0.000 0.000 0.221 852 S C 1.932 176.526 174.600 -0.010 0.000 1.031 852 S CA 1.195 59.409 58.200 0.023 0.000 0.982 852 S CB -0.378 62.846 63.200 0.039 0.000 0.853 852 S HN 0.352 nan 8.310 nan 0.000 0.458 853 L N 1.682 122.884 121.223 -0.034 0.000 2.056 853 L HA 0.072 4.412 4.340 0.000 0.000 0.207 853 L C 2.207 179.019 176.870 -0.096 0.000 1.078 853 L CA 1.807 56.554 54.840 -0.153 0.000 0.749 853 L CB -0.693 41.085 42.059 -0.468 0.000 0.901 853 L HN 0.282 nan 8.230 nan 0.000 0.433 854 M N -0.523 119.048 119.600 -0.048 0.000 2.117 854 M HA -0.141 4.339 4.480 0.000 0.000 0.262 854 M C 2.420 178.707 176.300 -0.022 0.000 1.065 854 M CA 1.747 57.031 55.300 -0.027 0.000 1.114 854 M CB -1.743 30.855 32.600 -0.003 0.000 1.361 854 M HN 0.440 nan 8.290 nan 0.000 0.408 855 A N 0.228 123.038 122.820 -0.016 0.000 1.902 855 A HA -0.018 4.303 4.320 0.000 0.000 0.217 855 A C 2.451 180.024 177.584 -0.019 0.000 1.181 855 A CA 2.195 54.224 52.037 -0.012 0.000 0.623 855 A CB -0.939 18.058 19.000 -0.005 0.000 0.818 855 A HN 0.479 nan 8.150 nan 0.000 0.443 856 A N -0.359 122.443 122.820 -0.029 0.000 1.902 856 A HA -0.043 4.277 4.320 0.000 0.000 0.217 856 A C 2.173 179.736 177.584 -0.035 0.000 1.181 856 A CA 1.568 53.585 52.037 -0.034 0.000 0.623 856 A CB -0.573 18.398 19.000 -0.048 0.000 0.818 856 A HN 0.479 nan 8.150 nan 0.000 0.443 857 L N -1.014 120.185 121.223 -0.041 0.000 2.072 857 L HA -0.107 4.233 4.340 0.000 0.000 0.205 857 L C 3.064 179.921 176.870 -0.023 0.000 1.079 857 L CA 0.936 55.755 54.840 -0.036 0.000 0.752 857 L CB -0.505 41.528 42.059 -0.042 0.000 0.906 857 L HN 0.406 nan 8.230 nan 0.000 0.436 858 A N 0.077 122.886 122.820 -0.018 0.000 1.930 858 A HA -0.111 4.209 4.320 0.000 0.000 0.217 858 A C 2.456 180.035 177.584 -0.009 0.000 1.175 858 A CA 1.657 53.688 52.037 -0.010 0.000 0.627 858 A CB -0.620 18.377 19.000 -0.005 0.000 0.815 858 A HN 0.380 nan 8.150 nan 0.000 0.443 859 A N -1.437 121.377 122.820 -0.011 0.000 2.067 859 A HA 0.435 4.755 4.320 0.000 0.000 0.217 859 A C 1.632 179.210 177.584 -0.010 0.000 1.156 859 A CA 1.466 53.498 52.037 -0.009 0.000 0.683 859 A CB -1.097 17.897 19.000 -0.009 0.000 0.808 859 A HN 2.147 nan 8.150 nan 0.000 0.455 860 G N 0.000 108.792 108.800 -0.014 0.000 5.446 860 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 860 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 860 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925