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 3otf_1_A DATA FIRST_RESID 521 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPPDTRQR IHDYYEHRYQ GKMFDEESIL DATA SEQUENCE GELSEPLREE IINFNCRKLV ASMPLFANAD PNFVTSMLTK LRFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTKGNKET KLADGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVALDR LDRIGKK 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 521 D HA 0.000 nan 4.640 nan 0.000 0.175 521 D C 0.000 176.284 176.300 -0.026 0.000 2.045 521 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 521 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 522 S N -0.047 115.633 115.700 -0.035 0.000 2.414 522 S HA -0.052 4.421 4.470 0.005 0.000 0.227 522 S C 1.955 176.500 174.600 -0.091 0.000 1.022 522 S CA 2.418 60.592 58.200 -0.044 0.000 0.958 522 S CB -0.251 62.932 63.200 -0.029 0.000 0.797 522 S HN 0.428 nan 8.310 nan 0.000 0.493 523 S N 1.411 117.015 115.700 -0.159 0.000 2.345 523 S HA 0.009 4.483 4.470 0.005 0.000 0.219 523 S C 2.015 176.503 174.600 -0.186 0.000 1.031 523 S CA 0.677 58.684 58.200 -0.320 0.000 0.984 523 S CB -0.706 62.128 63.200 -0.610 0.000 0.874 523 S HN 0.533 nan 8.310 nan 0.000 0.451 524 R N 1.174 121.605 120.500 -0.115 0.000 2.091 524 R HA -0.025 4.318 4.340 0.005 0.000 0.238 524 R C 2.805 179.134 176.300 0.048 0.000 1.136 524 R CA 1.352 57.431 56.100 -0.036 0.000 0.959 524 R CB -0.249 30.030 30.300 -0.035 0.000 0.856 524 R HN 0.358 nan 8.270 nan 0.000 0.437 525 R N 0.304 120.813 120.500 0.015 0.000 2.115 525 R HA -0.138 4.205 4.340 0.005 0.000 0.230 525 R C 2.247 178.569 176.300 0.037 0.000 1.111 525 R CA 1.975 58.094 56.100 0.033 0.000 0.976 525 R CB -0.334 29.972 30.300 0.010 0.000 0.870 525 R HN 0.419 nan 8.270 nan 0.000 0.445 526 Q N -0.180 119.625 119.800 0.009 0.000 2.167 526 Q HA -0.189 4.154 4.340 0.005 0.000 0.202 526 Q C 1.756 177.782 176.000 0.043 0.000 0.970 526 Q CA 1.672 57.475 55.803 0.001 0.000 0.855 526 Q CB -0.984 27.725 28.738 -0.048 0.000 0.911 526 Q HN 0.689 nan 8.270 nan 0.000 0.438 527 Y N 1.232 121.504 120.300 -0.047 0.000 2.130 527 Y HA -0.205 4.349 4.550 0.005 0.000 0.287 527 Y C 2.739 178.694 175.900 0.092 0.000 1.124 527 Y CA 2.223 60.329 58.100 0.010 0.000 1.118 527 Y CB 0.026 38.489 38.460 0.005 0.000 0.994 527 Y HN 0.513 nan 8.280 nan 0.000 0.497 528 Q N 0.017 119.992 119.800 0.292 0.000 2.226 528 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 528 Q C 1.816 177.854 176.000 0.064 0.000 0.975 528 Q CA 1.743 57.666 55.803 0.200 0.000 0.866 528 Q CB -0.630 28.247 28.738 0.231 0.000 0.915 528 Q HN 0.655 nan 8.270 nan 0.000 0.440 529 E N 1.528 121.749 120.200 0.034 0.000 2.107 529 E HA -0.108 4.245 4.350 0.005 0.000 0.191 529 E C 2.059 178.632 176.600 -0.045 0.000 0.982 529 E CA 1.730 58.128 56.400 -0.004 0.000 0.809 529 E CB -0.778 28.923 29.700 0.001 0.000 0.756 529 E HN 0.716 nan 8.360 nan 0.000 0.459 530 K N -0.424 119.940 120.400 -0.059 0.000 2.076 530 K HA 0.031 4.354 4.320 0.005 0.000 0.204 530 K C 2.115 178.610 176.600 -0.175 0.000 1.051 530 K CA 1.244 57.481 56.287 -0.082 0.000 0.949 530 K CB -1.043 31.430 32.500 -0.045 0.000 0.726 530 K HN 0.517 nan 8.250 nan 0.000 0.443 531 Y N 2.183 122.234 120.300 -0.415 0.000 2.207 531 Y HA -0.191 4.362 4.550 0.005 0.000 0.287 531 Y C 2.842 178.557 175.900 -0.309 0.000 1.156 531 Y CA 2.668 60.422 58.100 -0.577 0.000 1.182 531 Y CB -0.660 37.413 38.460 -0.645 0.000 0.979 531 Y HN 0.381 nan 8.280 nan 0.000 0.521 532 K N 0.519 120.780 120.400 -0.231 0.000 1.991 532 K HA -0.282 4.041 4.320 0.005 0.000 0.212 532 K C 2.115 178.582 176.600 -0.223 0.000 1.049 532 K CA 2.009 58.174 56.287 -0.203 0.000 0.932 532 K CB -1.335 31.115 32.500 -0.084 0.000 0.717 532 K HN 0.666 nan 8.250 nan 0.000 0.441 533 Q N 0.035 119.735 119.800 -0.167 0.000 2.112 533 Q HA -0.158 4.185 4.340 0.005 0.000 0.206 533 Q C 2.165 178.085 176.000 -0.134 0.000 0.987 533 Q CA 2.054 57.787 55.803 -0.117 0.000 0.858 533 Q CB -0.424 28.267 28.738 -0.078 0.000 0.905 533 Q HN 0.413 nan 8.270 nan 0.000 0.420 534 V N 0.900 120.652 119.914 -0.270 0.000 2.343 534 V HA -0.241 3.882 4.120 0.005 0.000 0.247 534 V C 2.567 178.508 176.094 -0.256 0.000 1.051 534 V CA 2.385 64.509 62.300 -0.294 0.000 1.036 534 V CB -1.310 30.205 31.823 -0.513 0.000 0.654 534 V HN 0.643 nan 8.190 nan 0.000 0.451 535 E N -0.518 119.416 120.200 -0.443 0.000 2.204 535 E HA -0.296 4.058 4.350 0.005 0.000 0.195 535 E C 1.970 178.505 176.600 -0.108 0.000 0.990 535 E CA 1.566 57.770 56.400 -0.326 0.000 0.821 535 E CB -0.494 28.958 29.700 -0.414 0.000 0.750 535 E HN 0.802 nan 8.360 nan 0.000 0.477 536 Q N -1.716 118.044 119.800 -0.066 0.000 2.033 536 Q HA -0.012 4.331 4.340 0.005 0.000 0.196 536 Q C 2.202 178.269 176.000 0.111 0.000 0.970 536 Q CA 1.229 57.035 55.803 0.004 0.000 0.828 536 Q CB -0.300 28.424 28.738 -0.023 0.000 0.895 536 Q HN 0.729 nan 8.270 nan 0.000 0.440 537 Y N 1.454 121.774 120.300 0.034 0.000 2.102 537 Y HA -0.325 4.228 4.550 0.005 0.000 0.280 537 Y C 1.993 178.028 175.900 0.225 0.000 1.178 537 Y CA 1.878 60.084 58.100 0.177 0.000 1.146 537 Y CB -0.197 38.329 38.460 0.109 0.000 0.968 537 Y HN 0.068 nan 8.280 nan 0.000 0.504 538 M N -1.179 118.631 119.600 0.349 0.000 2.108 538 M HA -0.243 4.241 4.480 0.005 0.000 0.261 538 M C 2.565 178.919 176.300 0.090 0.000 1.066 538 M CA 1.980 57.408 55.300 0.213 0.000 1.107 538 M CB -0.663 32.021 32.600 0.141 0.000 1.356 538 M HN 0.337 nan 8.290 nan 0.000 0.406 539 S N 0.331 116.075 115.700 0.073 0.000 2.357 539 S HA -0.127 4.346 4.470 0.005 0.000 0.221 539 S C 1.725 176.349 174.600 0.041 0.000 1.031 539 S CA 0.879 59.104 58.200 0.042 0.000 0.982 539 S CB -0.364 62.854 63.200 0.031 0.000 0.853 539 S HN 0.450 nan 8.310 nan 0.000 0.458 540 F N 2.369 122.239 119.950 -0.133 0.000 2.147 540 F HA -0.163 4.367 4.527 0.005 0.000 0.301 540 F C 2.123 177.696 175.800 -0.378 0.000 1.084 540 F CA 2.101 59.949 58.000 -0.253 0.000 1.268 540 F CB -0.520 38.298 39.000 -0.304 0.000 1.009 540 F HN 0.425 nan 8.300 nan 0.000 0.486 541 H N -0.102 118.754 119.070 -0.357 0.000 2.551 541 H HA 0.204 4.763 4.556 0.006 0.000 0.271 541 H C 1.360 176.545 175.328 -0.239 0.000 0.984 541 H CA 0.792 56.574 56.048 -0.443 0.000 1.164 541 H CB -0.293 29.178 29.762 -0.485 0.000 1.437 541 H HN 0.140 nan 8.280 nan 0.000 0.550 542 K N 0.951 121.303 120.400 -0.079 0.000 3.077 542 K HA -0.187 4.136 4.320 0.005 0.000 0.264 542 K C 0.189 176.783 176.600 -0.010 0.000 1.008 542 K CA 0.856 57.115 56.287 -0.047 0.000 0.740 542 K CB -3.020 29.433 32.500 -0.079 0.000 1.273 542 K HN 0.340 nan 8.250 nan 0.000 0.477 543 L N -0.403 120.833 121.223 0.021 0.000 2.456 543 L HA 0.257 4.600 4.340 0.005 0.000 0.272 543 L C -1.537 175.353 176.870 0.033 0.000 1.189 543 L CA -1.873 52.989 54.840 0.037 0.000 0.846 543 L CB 0.591 42.693 42.059 0.072 0.000 1.111 543 L HN 0.186 nan 8.230 nan 0.000 0.475 544 P HA -0.023 nan 4.420 nan 0.000 0.264 544 P C -1.927 175.398 177.300 0.042 0.000 1.183 544 P CA -0.878 62.240 63.100 0.029 0.000 0.763 544 P CB 0.089 31.806 31.700 0.028 0.000 0.807 545 P HA -0.191 nan 4.420 nan 0.000 0.225 545 P C 0.989 178.326 177.300 0.061 0.000 1.148 545 P CA 1.205 64.334 63.100 0.050 0.000 0.779 545 P CB 0.052 31.776 31.700 0.039 0.000 0.780 546 D N -0.310 120.120 120.400 0.051 0.000 2.221 546 D HA -0.123 4.520 4.640 0.005 0.000 0.204 546 D C 1.559 177.897 176.300 0.064 0.000 0.982 546 D CA 1.573 55.605 54.000 0.053 0.000 0.857 546 D CB -0.208 40.616 40.800 0.039 0.000 0.934 546 D HN 0.031 nan 8.370 nan 0.000 0.475 547 T N -1.037 113.557 114.554 0.066 0.000 3.021 547 T HA 0.103 4.456 4.350 0.005 0.000 0.245 547 T C 1.859 176.623 174.700 0.106 0.000 1.028 547 T CA 0.099 62.245 62.100 0.075 0.000 1.139 547 T CB 0.024 68.929 68.868 0.062 0.000 0.884 547 T HN 0.084 nan 8.240 nan 0.000 0.457 548 R N 1.168 121.732 120.500 0.107 0.000 2.159 548 R HA -0.124 4.219 4.340 0.005 0.000 0.237 548 R C 2.465 178.883 176.300 0.196 0.000 1.131 548 R CA 1.232 57.412 56.100 0.134 0.000 0.982 548 R CB -0.187 30.172 30.300 0.098 0.000 0.868 548 R HN 0.265 nan 8.270 nan 0.000 0.453 549 Q N 1.028 120.935 119.800 0.178 0.000 2.096 549 Q HA -0.088 4.255 4.340 0.005 0.000 0.197 549 Q C 1.910 178.063 176.000 0.255 0.000 0.964 549 Q CA 1.466 57.406 55.803 0.230 0.000 0.838 549 Q CB -0.034 28.803 28.738 0.166 0.000 0.906 549 Q HN 0.062 nan 8.270 nan 0.000 0.444 550 R N -0.302 120.311 120.500 0.188 0.000 2.091 550 R HA -0.030 4.314 4.340 0.005 0.000 0.238 550 R C 2.178 178.623 176.300 0.241 0.000 1.136 550 R CA 1.648 57.854 56.100 0.177 0.000 0.959 550 R CB -0.346 30.020 30.300 0.110 0.000 0.856 550 R HN 0.375 nan 8.270 nan 0.000 0.437 551 I N -0.885 119.834 120.570 0.247 0.000 2.179 551 I HA -0.292 3.882 4.170 0.005 0.000 0.242 551 I C 2.280 178.680 176.117 0.471 0.000 1.088 551 I CA 1.625 63.114 61.300 0.315 0.000 1.357 551 I CB -0.461 37.682 38.000 0.237 0.000 1.051 551 I HN 0.335 nan 8.210 nan 0.000 0.409 552 H N 1.253 120.533 119.070 0.350 0.000 2.293 552 H HA -0.215 4.344 4.556 0.005 0.000 0.300 552 H C 1.744 177.248 175.328 0.293 0.000 1.082 552 H CA 2.231 58.494 56.048 0.359 0.000 1.308 552 H CB -0.306 29.638 29.762 0.303 0.000 1.375 552 H HN 0.210 nan 8.280 nan 0.000 0.495 553 D N -1.020 119.410 120.400 0.050 0.000 2.117 553 D HA -0.180 4.463 4.640 0.005 0.000 0.197 553 D C 1.863 178.248 176.300 0.142 0.000 0.987 553 D CA 1.331 55.334 54.000 0.006 0.000 0.829 553 D CB -0.432 40.446 40.800 0.130 0.000 0.961 553 D HN 0.478 nan 8.370 nan 0.000 0.460 554 Y N -0.243 120.157 120.300 0.166 0.000 2.128 554 Y HA -0.340 4.213 4.550 0.005 0.000 0.284 554 Y C 2.003 178.025 175.900 0.203 0.000 1.154 554 Y CA 1.644 59.853 58.100 0.183 0.000 1.149 554 Y CB -0.594 37.958 38.460 0.152 0.000 0.976 554 Y HN 0.074 nan 8.280 nan 0.000 0.505 555 Y N 0.557 120.977 120.300 0.201 0.000 2.181 555 Y HA -0.255 4.298 4.550 0.005 0.000 0.288 555 Y C 2.467 178.473 175.900 0.177 0.000 1.146 555 Y CA 1.987 60.235 58.100 0.246 0.000 1.164 555 Y CB -0.217 38.405 38.460 0.270 0.000 0.982 555 Y HN 0.214 nan 8.280 nan 0.000 0.515 556 E N -0.888 119.405 120.200 0.155 0.000 2.023 556 E HA -0.232 4.121 4.350 0.005 0.000 0.196 556 E C 1.978 178.547 176.600 -0.051 0.000 1.003 556 E CA 1.743 58.163 56.400 0.033 0.000 0.809 556 E CB -0.308 29.340 29.700 -0.085 0.000 0.755 556 E HN 0.523 nan 8.360 nan 0.000 0.449 557 H N -1.399 117.540 119.070 -0.219 0.000 2.546 557 H HA 0.007 4.566 4.556 0.005 0.000 0.277 557 H C 1.938 177.099 175.328 -0.277 0.000 1.004 557 H CA 1.052 56.948 56.048 -0.255 0.000 1.231 557 H CB 0.430 30.015 29.762 -0.295 0.000 1.382 557 H HN -0.066 nan 8.280 nan 0.000 0.580 558 R N -0.184 120.101 120.500 -0.359 0.000 2.146 558 R HA -0.025 4.318 4.340 0.005 0.000 0.206 558 R C 0.831 176.751 176.300 -0.634 0.000 1.049 558 R CA 0.929 56.641 56.100 -0.647 0.000 1.029 558 R CB 0.053 29.586 30.300 -1.278 0.000 0.949 558 R HN 0.107 nan 8.270 nan 0.000 0.471 559 Y N -0.191 120.070 120.300 -0.065 0.000 2.535 559 Y HA 0.303 4.856 4.550 0.005 0.000 0.264 559 Y C 0.182 176.038 175.900 -0.073 0.000 1.087 559 Y CA -0.071 58.044 58.100 0.024 0.000 1.285 559 Y CB 0.388 38.964 38.460 0.194 0.000 1.200 559 Y HN -0.021 nan 8.280 nan 0.000 0.514 560 Q N -0.007 119.767 119.800 -0.044 0.000 2.468 560 Q HA -0.241 4.103 4.340 0.005 0.000 0.256 560 Q C 1.327 177.118 176.000 -0.349 0.000 0.984 560 Q CA 1.258 56.957 55.803 -0.173 0.000 1.110 560 Q CB -1.797 26.870 28.738 -0.118 0.000 1.527 560 Q HN 0.722 nan 8.270 nan 0.000 0.535 561 G N -3.416 104.895 108.800 -0.816 0.000 2.176 561 G HA2 -0.111 3.852 3.960 0.005 0.000 0.232 561 G HA3 -0.111 3.852 3.960 0.005 0.000 0.232 561 G C 0.016 174.434 174.900 -0.803 0.000 0.986 561 G CA 0.253 44.541 45.100 -1.352 0.000 0.643 561 G HN 0.920 nan 8.290 nan 0.000 0.522 562 K N 0.315 120.504 120.400 -0.351 0.000 2.507 562 K HA 0.872 5.196 4.320 0.005 0.000 0.252 562 K C -0.460 176.123 176.600 -0.028 0.000 0.943 562 K CA -0.364 55.825 56.287 -0.165 0.000 0.808 562 K CB 1.293 33.717 32.500 -0.126 0.000 1.142 562 K HN 0.338 nan 8.250 nan 0.000 0.426 563 M N 3.376 122.902 119.600 -0.123 0.000 2.167 563 M HA 0.622 5.105 4.480 0.005 0.000 0.333 563 M C -1.256 174.906 176.300 -0.229 0.000 1.030 563 M CA -0.714 54.563 55.300 -0.039 0.000 0.963 563 M CB 0.781 33.346 32.600 -0.058 0.000 1.589 563 M HN 0.703 nan 8.290 nan 0.000 0.431 564 F N 0.486 120.499 119.950 0.104 0.000 2.585 564 F HA 0.377 4.907 4.527 0.005 0.000 0.350 564 F C 0.426 176.270 175.800 0.074 0.000 1.074 564 F CA -0.857 57.189 58.000 0.075 0.000 1.032 564 F CB 0.674 39.714 39.000 0.066 0.000 1.330 564 F HN 0.369 nan 8.300 nan 0.000 0.495 565 D N 0.168 120.736 120.400 0.281 0.000 2.551 565 D HA 0.193 4.836 4.640 0.005 0.000 0.294 565 D C 0.885 177.273 176.300 0.147 0.000 1.201 565 D CA -0.002 54.101 54.000 0.172 0.000 0.941 565 D CB 0.329 41.199 40.800 0.116 0.000 0.995 565 D HN 0.502 nan 8.370 nan 0.000 0.502 566 E N 0.991 121.279 120.200 0.147 0.000 2.086 566 E HA -0.313 4.040 4.350 0.005 0.000 0.200 566 E C 1.990 178.632 176.600 0.070 0.000 1.012 566 E CA 2.370 58.823 56.400 0.088 0.000 0.812 566 E CB 0.204 29.954 29.700 0.083 0.000 0.743 566 E HN 0.538 nan 8.360 nan 0.000 0.453 567 E N -0.063 120.184 120.200 0.078 0.000 2.097 567 E HA -0.260 4.094 4.350 0.005 0.000 0.196 567 E C 2.065 178.696 176.600 0.052 0.000 1.000 567 E CA 1.781 58.218 56.400 0.062 0.000 0.804 567 E CB -1.197 28.542 29.700 0.064 0.000 0.740 567 E HN 0.287 nan 8.360 nan 0.000 0.454 568 S N -0.606 115.130 115.700 0.059 0.000 2.348 568 S HA -0.020 4.453 4.470 0.005 0.000 0.219 568 S C 2.217 176.844 174.600 0.045 0.000 1.033 568 S CA 1.007 59.237 58.200 0.050 0.000 0.974 568 S CB -0.362 62.871 63.200 0.056 0.000 0.868 568 S HN 0.533 nan 8.310 nan 0.000 0.459 569 I N 1.556 122.158 120.570 0.054 0.000 2.127 569 I HA -0.172 4.001 4.170 0.005 0.000 0.241 569 I C 2.354 178.484 176.117 0.022 0.000 1.075 569 I CA 1.315 62.640 61.300 0.041 0.000 1.334 569 I CB -0.394 37.634 38.000 0.046 0.000 1.040 569 I HN 0.315 nan 8.210 nan 0.000 0.405 570 L N 0.334 121.568 121.223 0.019 0.000 2.093 570 L HA -0.089 4.255 4.340 0.005 0.000 0.208 570 L C 2.617 179.493 176.870 0.011 0.000 1.085 570 L CA 1.373 56.218 54.840 0.008 0.000 0.755 570 L CB -1.113 40.951 42.059 0.008 0.000 0.904 570 L HN 0.353 nan 8.230 nan 0.000 0.435 571 G N -0.420 108.391 108.800 0.019 0.000 2.498 571 G HA2 -0.216 3.748 3.960 0.005 0.000 0.219 571 G HA3 -0.216 3.748 3.960 0.005 0.000 0.219 571 G C 1.316 176.224 174.900 0.014 0.000 1.119 571 G CA 0.329 45.440 45.100 0.018 0.000 0.766 571 G HN 0.422 nan 8.290 nan 0.000 0.552 572 E N -0.743 119.465 120.200 0.013 0.000 2.479 572 E HA 0.259 4.613 4.350 0.005 0.000 0.193 572 E C 0.445 177.047 176.600 0.004 0.000 1.049 572 E CA -0.366 56.041 56.400 0.011 0.000 0.870 572 E CB 0.259 29.968 29.700 0.014 0.000 0.944 572 E HN 0.336 nan 8.360 nan 0.000 0.492 573 L N 0.517 121.740 121.223 0.001 0.000 2.365 573 L HA 0.320 4.663 4.340 0.005 0.000 0.267 573 L C 0.642 177.508 176.870 -0.007 0.000 1.033 573 L CA -1.001 53.835 54.840 -0.006 0.000 0.802 573 L CB 1.377 43.429 42.059 -0.012 0.000 1.267 573 L HN -0.027 nan 8.230 nan 0.000 0.457 574 S N -0.919 114.775 115.700 -0.010 0.000 2.600 574 S HA 0.045 4.518 4.470 0.005 0.000 0.265 574 S C 0.750 175.343 174.600 -0.013 0.000 1.325 574 S CA -0.366 57.828 58.200 -0.010 0.000 1.002 574 S CB 1.448 64.641 63.200 -0.012 0.000 0.921 574 S HN 0.694 nan 8.310 nan 0.000 0.554 575 E N 1.678 121.871 120.200 -0.012 0.000 2.085 575 E HA -0.031 4.322 4.350 0.005 0.000 0.194 575 E C -1.035 175.553 176.600 -0.020 0.000 0.994 575 E CA 1.697 58.088 56.400 -0.015 0.000 0.801 575 E CB -1.522 28.171 29.700 -0.011 0.000 0.743 575 E HN 0.593 nan 8.360 nan 0.000 0.453 576 P HA -0.143 nan 4.420 nan 0.000 0.215 576 P C 1.274 178.557 177.300 -0.028 0.000 1.153 576 P CA 1.179 64.266 63.100 -0.023 0.000 0.853 576 P CB -0.045 31.643 31.700 -0.019 0.000 0.788 577 L N -1.290 119.917 121.223 -0.027 0.000 2.093 577 L HA -0.140 4.204 4.340 0.005 0.000 0.208 577 L C 2.682 179.532 176.870 -0.034 0.000 1.085 577 L CA 1.396 56.216 54.840 -0.032 0.000 0.755 577 L CB -0.465 41.576 42.059 -0.030 0.000 0.904 577 L HN -0.089 nan 8.230 nan 0.000 0.435 578 R N 0.013 120.495 120.500 -0.030 0.000 2.091 578 R HA -0.188 4.155 4.340 0.005 0.000 0.238 578 R C 2.123 178.399 176.300 -0.040 0.000 1.136 578 R CA 1.593 57.674 56.100 -0.031 0.000 0.959 578 R CB -0.211 30.073 30.300 -0.025 0.000 0.856 578 R HN 0.477 nan 8.270 nan 0.000 0.437 579 E N 0.062 120.236 120.200 -0.043 0.000 2.106 579 E HA -0.218 4.135 4.350 0.005 0.000 0.192 579 E C 1.906 178.476 176.600 -0.050 0.000 0.984 579 E CA 1.001 57.367 56.400 -0.056 0.000 0.806 579 E CB 0.010 29.677 29.700 -0.055 0.000 0.750 579 E HN 0.407 nan 8.360 nan 0.000 0.458 580 E N 1.032 121.209 120.200 -0.038 0.000 2.072 580 E HA -0.180 4.173 4.350 0.005 0.000 0.191 580 E C 2.025 178.622 176.600 -0.005 0.000 0.985 580 E CA 0.837 57.221 56.400 -0.026 0.000 0.801 580 E CB 0.011 29.688 29.700 -0.038 0.000 0.750 580 E HN 0.208 nan 8.360 nan 0.000 0.452 581 I N 0.703 121.261 120.570 -0.020 0.000 2.202 581 I HA -0.240 3.933 4.170 0.005 0.000 0.242 581 I C 2.357 178.487 176.117 0.022 0.000 1.091 581 I CA 0.896 62.194 61.300 -0.004 0.000 1.368 581 I CB -0.145 37.834 38.000 -0.035 0.000 1.058 581 I HN 0.189 nan 8.210 nan 0.000 0.410 582 I N 0.569 121.123 120.570 -0.025 0.000 2.226 582 I HA -0.292 3.881 4.170 0.005 0.000 0.245 582 I C 2.262 178.330 176.117 -0.082 0.000 1.100 582 I CA 1.249 62.512 61.300 -0.061 0.000 1.374 582 I CB -0.550 37.397 38.000 -0.089 0.000 1.057 582 I HN 0.313 nan 8.210 nan 0.000 0.413 583 N N 0.503 119.163 118.700 -0.068 0.000 2.166 583 N HA -0.200 4.543 4.740 0.005 0.000 0.186 583 N C 1.874 177.357 175.510 -0.045 0.000 1.019 583 N CA 1.434 54.430 53.050 -0.089 0.000 0.856 583 N CB -0.149 38.295 38.487 -0.072 0.000 0.993 583 N HN 0.265 nan 8.380 nan 0.000 0.426 584 F N 2.398 122.284 119.950 -0.107 0.000 2.128 584 F HA -0.004 4.526 4.527 0.005 0.000 0.295 584 F C 1.916 177.661 175.800 -0.092 0.000 1.100 584 F CA 1.026 58.972 58.000 -0.089 0.000 1.260 584 F CB -0.262 38.691 39.000 -0.078 0.000 1.009 584 F HN -0.059 nan 8.300 nan 0.000 0.476 585 N N -0.533 118.174 118.700 0.011 0.000 2.443 585 N HA -0.140 4.603 4.740 0.005 0.000 0.184 585 N C 1.068 176.476 175.510 -0.170 0.000 1.037 585 N CA 1.258 54.259 53.050 -0.083 0.000 0.896 585 N CB -0.641 37.825 38.487 -0.036 0.000 0.959 585 N HN 0.286 nan 8.380 nan 0.000 0.442 586 C N 0.276 119.458 119.300 -0.197 0.000 3.125 586 C HA 0.228 4.691 4.460 0.005 0.000 0.284 586 C C 2.027 176.904 174.990 -0.189 0.000 1.386 586 C CA -0.887 58.005 59.018 -0.209 0.000 1.763 586 C CB -0.483 27.082 27.740 -0.291 0.000 2.377 586 C HN 0.479 nan 8.230 nan 0.000 0.620 587 R N 2.705 123.061 120.500 -0.240 0.000 2.105 587 R HA -0.159 4.184 4.340 0.005 0.000 0.239 587 R C 1.882 178.097 176.300 -0.141 0.000 1.135 587 R CA 1.748 57.721 56.100 -0.211 0.000 0.967 587 R CB -0.400 29.709 30.300 -0.318 0.000 0.861 587 R HN 0.463 nan 8.270 nan 0.000 0.442 588 K N 1.529 121.844 120.400 -0.142 0.000 2.076 588 K HA -0.062 4.261 4.320 0.005 0.000 0.204 588 K C 2.144 178.739 176.600 -0.009 0.000 1.051 588 K CA 0.845 57.088 56.287 -0.074 0.000 0.949 588 K CB -0.844 31.609 32.500 -0.078 0.000 0.726 588 K HN 0.242 nan 8.250 nan 0.000 0.443 589 L N 2.120 123.345 121.223 0.003 0.000 2.079 589 L HA -0.093 4.250 4.340 0.005 0.000 0.210 589 L C 2.206 179.130 176.870 0.090 0.000 1.081 589 L CA 1.357 56.237 54.840 0.066 0.000 0.752 589 L CB -0.611 41.481 42.059 0.056 0.000 0.896 589 L HN 0.000 nan 8.230 nan 0.000 0.433 590 V N 0.566 120.516 119.914 0.060 0.000 2.427 590 V HA -0.189 3.934 4.120 0.005 0.000 0.248 590 V C 2.941 179.104 176.094 0.114 0.000 1.051 590 V CA 1.387 63.772 62.300 0.141 0.000 1.048 590 V CB -0.857 30.966 31.823 0.001 0.000 0.666 590 V HN 0.592 nan 8.190 nan 0.000 0.456 591 A N 0.371 123.219 122.820 0.048 0.000 2.014 591 A HA -0.121 4.202 4.320 0.005 0.000 0.218 591 A C 2.409 180.023 177.584 0.050 0.000 1.163 591 A CA 1.654 53.713 52.037 0.036 0.000 0.652 591 A CB -0.458 18.544 19.000 0.003 0.000 0.808 591 A HN 0.663 nan 8.150 nan 0.000 0.449 592 S N -1.444 114.293 115.700 0.062 0.000 2.562 592 S HA 0.259 4.732 4.470 0.005 0.000 0.221 592 S C 0.660 175.302 174.600 0.071 0.000 0.975 592 S CA 0.066 58.306 58.200 0.066 0.000 0.918 592 S CB -0.260 62.988 63.200 0.080 0.000 0.772 592 S HN 0.416 nan 8.310 nan 0.000 0.531 593 M N 2.032 121.680 119.600 0.079 0.000 2.072 593 M HA 0.368 4.852 4.480 0.005 0.000 0.331 593 M C -2.232 174.091 176.300 0.039 0.000 1.004 593 M CA -2.348 52.981 55.300 0.050 0.000 0.952 593 M CB 2.015 34.605 32.600 -0.017 0.000 1.511 593 M HN -0.064 nan 8.290 nan 0.000 0.422 594 P HA -0.149 nan 4.420 nan 0.000 0.218 594 P C 1.384 178.698 177.300 0.023 0.000 1.149 594 P CA 0.828 63.945 63.100 0.027 0.000 0.817 594 P CB 0.104 31.811 31.700 0.012 0.000 0.785 595 L N -1.824 119.387 121.223 -0.020 0.000 2.043 595 L HA -0.196 4.147 4.340 0.005 0.000 0.212 595 L C 1.949 178.893 176.870 0.124 0.000 1.075 595 L CA 2.161 56.964 54.840 -0.062 0.000 0.752 595 L CB -0.987 40.942 42.059 -0.217 0.000 0.891 595 L HN -0.156 nan 8.230 nan 0.000 0.432 596 F N -0.610 119.384 119.950 0.074 0.000 2.222 596 F HA 0.255 4.785 4.527 0.005 0.000 0.285 596 F C 2.582 178.396 175.800 0.023 0.000 1.068 596 F CA 0.437 58.469 58.000 0.053 0.000 1.265 596 F CB -1.666 37.327 39.000 -0.012 0.000 1.087 596 F HN 0.107 nan 8.300 nan 0.000 0.511 597 A N 0.090 123.046 122.820 0.226 0.000 2.023 597 A HA -0.340 3.984 4.320 0.005 0.000 0.223 597 A C 1.862 179.490 177.584 0.075 0.000 1.180 597 A CA 2.633 54.738 52.037 0.112 0.000 0.659 597 A CB -1.283 17.765 19.000 0.079 0.000 0.817 597 A HN 0.507 nan 8.150 nan 0.000 0.466 598 N N -1.742 117.004 118.700 0.076 0.000 2.205 598 N HA 0.398 5.141 4.740 0.005 0.000 0.201 598 N C 0.237 175.769 175.510 0.038 0.000 1.128 598 N CA 0.571 53.646 53.050 0.042 0.000 0.867 598 N CB 0.075 38.577 38.487 0.024 0.000 0.996 598 N HN 0.494 nan 8.380 nan 0.000 0.503 599 A N -0.086 122.782 122.820 0.079 0.000 2.286 599 A HA 0.209 4.533 4.320 0.005 0.000 0.286 599 A C -0.296 177.310 177.584 0.037 0.000 1.097 599 A CA -0.538 51.535 52.037 0.061 0.000 0.821 599 A CB 0.182 19.296 19.000 0.191 0.000 1.076 599 A HN 0.339 nan 8.150 nan 0.000 0.490 600 D N 1.083 121.486 120.400 0.004 0.000 2.662 600 D HA -0.001 4.642 4.640 0.005 0.000 0.233 600 D C -1.533 174.752 176.300 -0.025 0.000 1.129 600 D CA -0.862 53.136 54.000 -0.003 0.000 0.851 600 D CB 0.698 41.497 40.800 -0.003 0.000 1.152 600 D HN 0.108 nan 8.370 nan 0.000 0.507 601 P HA -0.098 nan 4.420 nan 0.000 0.223 601 P C 0.435 177.651 177.300 -0.139 0.000 1.144 601 P CA 1.126 64.169 63.100 -0.094 0.000 0.783 601 P CB 0.190 31.853 31.700 -0.063 0.000 0.771 602 N N -1.899 116.744 118.700 -0.096 0.000 2.333 602 N HA -0.058 4.685 4.740 0.005 0.000 0.178 602 N C 1.363 176.720 175.510 -0.255 0.000 1.018 602 N CA 0.191 53.194 53.050 -0.078 0.000 0.882 602 N CB -0.570 37.972 38.487 0.091 0.000 0.984 602 N HN 0.048 nan 8.380 nan 0.000 0.434 603 F N 1.876 121.412 119.950 -0.690 0.000 2.075 603 F HA -0.160 4.370 4.527 0.004 0.000 0.297 603 F C 1.899 177.371 175.800 -0.547 0.000 1.113 603 F CA 1.078 58.444 58.000 -1.058 0.000 1.218 603 F CB -0.616 37.801 39.000 -0.972 0.000 0.984 603 F HN -0.229 nan 8.300 nan 0.000 0.472 604 V N 0.324 119.818 119.914 -0.700 0.000 2.231 604 V HA -0.385 3.738 4.120 0.005 0.000 0.248 604 V C 2.419 178.036 176.094 -0.795 0.000 1.054 604 V CA 2.614 64.313 62.300 -1.002 0.000 1.015 604 V CB -1.451 29.921 31.823 -0.752 0.000 0.638 604 V HN 0.479 nan 8.190 nan 0.000 0.444 605 T N -0.607 113.654 114.554 -0.488 0.000 2.699 605 T HA -0.237 4.116 4.350 0.005 0.000 0.268 605 T C 2.109 176.628 174.700 -0.303 0.000 1.036 605 T CA 2.013 63.912 62.100 -0.336 0.000 1.147 605 T CB -0.358 68.389 68.868 -0.201 0.000 0.862 605 T HN 0.533 nan 8.240 nan 0.000 0.446 606 S N -0.082 115.438 115.700 -0.300 0.000 2.423 606 S HA -0.017 4.456 4.470 0.005 0.000 0.231 606 S C 2.002 176.448 174.600 -0.256 0.000 1.014 606 S CA 0.756 58.842 58.200 -0.190 0.000 0.965 606 S CB -0.274 62.907 63.200 -0.032 0.000 0.785 606 S HN 0.302 nan 8.310 nan 0.000 0.495 607 M N 0.085 119.407 119.600 -0.463 0.000 2.325 607 M HA 0.098 4.582 4.480 0.005 0.000 0.265 607 M C 1.812 177.930 176.300 -0.303 0.000 1.094 607 M CA 0.693 55.765 55.300 -0.381 0.000 1.161 607 M CB -0.999 31.296 32.600 -0.509 0.000 1.358 607 M HN 0.317 nan 8.290 nan 0.000 0.446 608 L N 0.880 121.860 121.223 -0.405 0.000 2.081 608 L HA -0.186 4.157 4.340 0.005 0.000 0.212 608 L C 2.789 179.540 176.870 -0.198 0.000 1.080 608 L CA 2.362 57.001 54.840 -0.336 0.000 0.754 608 L CB -1.973 39.862 42.059 -0.374 0.000 0.893 608 L HN 0.458 nan 8.230 nan 0.000 0.433 609 T N -3.905 110.552 114.554 -0.161 0.000 2.881 609 T HA -0.191 4.162 4.350 0.005 0.000 0.270 609 T C 1.760 176.438 174.700 -0.038 0.000 1.068 609 T CA 1.098 63.147 62.100 -0.085 0.000 1.131 609 T CB -0.212 68.614 68.868 -0.071 0.000 0.871 609 T HN 0.271 nan 8.240 nan 0.000 0.479 610 K N 0.148 120.524 120.400 -0.039 0.000 2.374 610 K HA 0.366 4.689 4.320 0.005 0.000 0.196 610 K C 0.341 176.973 176.600 0.052 0.000 1.023 610 K CA -0.175 56.118 56.287 0.010 0.000 1.103 610 K CB 0.119 32.627 32.500 0.012 0.000 0.848 610 K HN 0.377 nan 8.250 nan 0.000 0.528 611 L N 1.083 122.340 121.223 0.057 0.000 2.439 611 L HA 0.283 4.627 4.340 0.005 0.000 0.261 611 L C 0.059 177.073 176.870 0.239 0.000 1.153 611 L CA -0.463 54.474 54.840 0.163 0.000 0.808 611 L CB 0.854 42.999 42.059 0.144 0.000 1.126 611 L HN -0.028 nan 8.230 nan 0.000 0.460 612 R N 1.040 121.716 120.500 0.293 0.000 2.513 612 R HA 0.329 4.672 4.340 0.005 0.000 0.301 612 R C -1.087 175.373 176.300 0.265 0.000 0.968 612 R CA -0.704 55.552 56.100 0.260 0.000 0.872 612 R CB 1.926 32.315 30.300 0.149 0.000 1.177 612 R HN 0.258 nan 8.270 nan 0.000 0.444 613 F N 2.899 122.861 119.950 0.020 0.000 2.543 613 F HA 0.131 4.661 4.527 0.005 0.000 0.375 613 F C -0.179 175.536 175.800 -0.142 0.000 1.075 613 F CA 0.172 58.006 58.000 -0.277 0.000 1.225 613 F CB 0.554 39.420 39.000 -0.223 0.000 1.099 613 F HN 0.434 nan 8.300 nan 0.000 0.561 614 E N 4.525 124.302 120.200 -0.705 0.000 2.275 614 E HA 0.444 4.798 4.350 0.005 0.000 0.270 614 E C -1.440 174.746 176.600 -0.690 0.000 0.882 614 E CA -0.984 55.089 56.400 -0.546 0.000 0.758 614 E CB 2.580 32.247 29.700 -0.056 0.000 1.195 614 E HN 0.314 nan 8.360 nan 0.000 0.419 615 V N 3.123 122.642 119.914 -0.660 0.000 2.547 615 V HA 0.518 4.642 4.120 0.005 0.000 0.299 615 V C -0.826 175.044 176.094 -0.374 0.000 1.040 615 V CA -0.468 61.589 62.300 -0.406 0.000 0.913 615 V CB 0.792 32.372 31.823 -0.404 0.000 0.992 615 V HN 0.533 nan 8.190 nan 0.000 0.449 616 F N 1.619 121.551 119.950 -0.031 0.000 2.565 616 F HA 0.521 5.051 4.527 0.005 0.000 0.313 616 F C 0.238 175.923 175.800 -0.193 0.000 1.091 616 F CA -0.576 57.387 58.000 -0.061 0.000 0.915 616 F CB 2.135 41.075 39.000 -0.100 0.000 1.208 616 F HN 0.379 nan 8.300 nan 0.000 0.453 617 Q N 3.126 122.865 119.800 -0.102 0.000 2.227 617 Q HA 0.371 4.714 4.340 0.005 0.000 0.245 617 Q C -2.416 173.346 176.000 -0.396 0.000 0.926 617 Q CA -2.032 53.467 55.803 -0.508 0.000 0.895 617 Q CB 1.080 29.607 28.738 -0.352 0.000 1.230 617 Q HN 0.193 nan 8.270 nan 0.000 0.450 618 P HA -0.120 nan 4.420 nan 0.000 0.260 618 P C 0.378 177.549 177.300 -0.214 0.000 1.172 618 P CA 1.490 64.414 63.100 -0.293 0.000 0.760 618 P CB 0.282 31.842 31.700 -0.233 0.000 0.773 619 G N 2.653 111.323 108.800 -0.216 0.000 2.317 619 G HA2 -0.210 3.753 3.960 0.005 0.000 0.227 619 G HA3 -0.210 3.753 3.960 0.005 0.000 0.227 619 G C 0.079 174.819 174.900 -0.267 0.000 1.042 619 G CA -0.254 44.712 45.100 -0.224 0.000 0.623 619 G HN 0.495 nan 8.290 nan 0.000 0.509 620 D N 0.258 120.553 120.400 -0.174 0.000 2.478 620 D HA 0.305 4.948 4.640 0.005 0.000 0.234 620 D C -0.072 176.105 176.300 -0.205 0.000 1.154 620 D CA 0.540 54.496 54.000 -0.074 0.000 0.874 620 D CB 0.171 41.030 40.800 0.098 0.000 1.198 620 D HN 0.277 nan 8.370 nan 0.000 0.455 621 Y N 1.501 121.757 120.300 -0.072 0.000 2.385 621 Y HA 0.209 4.762 4.550 0.005 0.000 0.341 621 Y C 1.332 177.112 175.900 -0.201 0.000 0.965 621 Y CA -0.463 57.553 58.100 -0.141 0.000 1.180 621 Y CB 0.670 39.074 38.460 -0.095 0.000 1.139 621 Y HN 0.310 nan 8.280 nan 0.000 0.502 622 I N 2.751 123.138 120.570 -0.304 0.000 2.286 622 I HA -0.105 4.068 4.170 0.005 0.000 0.245 622 I C 0.293 176.240 176.117 -0.283 0.000 1.104 622 I CA 1.275 62.195 61.300 -0.632 0.000 1.397 622 I CB 0.159 37.580 38.000 -0.965 0.000 1.072 622 I HN 0.385 nan 8.210 nan 0.000 0.417 623 I N -0.314 120.171 120.570 -0.143 0.000 2.686 623 I HA 0.340 4.513 4.170 0.005 0.000 0.295 623 I C -0.545 175.573 176.117 0.001 0.000 1.114 623 I CA -0.611 60.672 61.300 -0.029 0.000 1.038 623 I CB 2.428 40.426 38.000 -0.004 0.000 1.238 623 I HN -0.076 nan 8.210 nan 0.000 0.420 624 R N 4.008 124.497 120.500 -0.017 0.000 2.562 624 R HA 0.418 4.762 4.340 0.005 0.000 0.298 624 R C -0.771 175.501 176.300 -0.048 0.000 0.961 624 R CA -0.868 55.192 56.100 -0.067 0.000 0.881 624 R CB 1.750 31.978 30.300 -0.120 0.000 1.159 624 R HN 0.529 nan 8.270 nan 0.000 0.450 625 E N 0.459 120.626 120.200 -0.055 0.000 2.458 625 E HA -0.009 4.345 4.350 0.005 0.000 0.264 625 E C 0.900 177.476 176.600 -0.040 0.000 1.097 625 E CA 0.861 57.236 56.400 -0.040 0.000 0.973 625 E CB 0.308 29.982 29.700 -0.043 0.000 0.963 625 E HN 0.867 nan 8.360 nan 0.000 0.451 626 G N 1.603 110.386 108.800 -0.027 0.000 2.302 626 G HA2 -0.342 3.621 3.960 0.005 0.000 0.263 626 G HA3 -0.342 3.621 3.960 0.005 0.000 0.263 626 G C 0.655 175.543 174.900 -0.020 0.000 0.995 626 G CA 0.839 45.925 45.100 -0.024 0.000 0.622 626 G HN 0.583 nan 8.290 nan 0.000 0.538 627 T N 0.414 114.956 114.554 -0.020 0.000 2.828 627 T HA 0.550 4.903 4.350 0.005 0.000 0.290 627 T C 0.868 175.566 174.700 -0.003 0.000 1.019 627 T CA -0.297 61.795 62.100 -0.012 0.000 1.031 627 T CB 0.347 69.208 68.868 -0.011 0.000 1.001 627 T HN 0.301 nan 8.240 nan 0.000 0.531 628 I N 3.309 123.879 120.570 0.001 0.000 2.268 628 I HA 0.274 4.447 4.170 0.005 0.000 0.290 628 I C 1.327 177.447 176.117 0.006 0.000 1.125 628 I CA -0.698 60.603 61.300 0.002 0.000 1.236 628 I CB 0.207 38.208 38.000 0.001 0.000 1.469 628 I HN 0.624 nan 8.210 nan 0.000 0.512 629 G N 3.552 112.355 108.800 0.006 0.000 2.432 629 G HA2 0.325 4.288 3.960 0.005 0.000 0.239 629 G HA3 0.325 4.288 3.960 0.005 0.000 0.239 629 G C 0.476 175.366 174.900 -0.017 0.000 1.291 629 G CA -0.094 45.011 45.100 0.009 0.000 0.863 629 G HN 0.665 nan 8.290 nan 0.000 0.560 630 K N 1.248 121.637 120.400 -0.020 0.000 2.619 630 K HA 0.429 4.752 4.320 0.005 0.000 0.201 630 K C 0.372 176.923 176.600 -0.081 0.000 1.090 630 K CA 0.415 56.677 56.287 -0.041 0.000 1.063 630 K CB 0.086 32.578 32.500 -0.013 0.000 0.810 630 K HN 1.029 nan 8.250 nan 0.000 0.506 631 K N -0.426 119.897 120.400 -0.128 0.000 2.610 631 K HA 0.567 4.891 4.320 0.005 0.000 0.278 631 K C -0.939 175.453 176.600 -0.346 0.000 0.964 631 K CA -0.708 55.437 56.287 -0.238 0.000 0.859 631 K CB 1.103 33.455 32.500 -0.246 0.000 1.434 631 K HN 0.254 nan 8.250 nan 0.000 0.410 632 M N -0.026 119.278 119.600 -0.493 0.000 2.821 632 M HA 0.638 5.121 4.480 0.005 0.000 0.304 632 M C -1.500 174.302 176.300 -0.831 0.000 1.233 632 M CA -0.876 54.098 55.300 -0.543 0.000 0.851 632 M CB 1.516 33.790 32.600 -0.544 0.000 1.723 632 M HN 0.545 nan 8.290 nan 0.000 0.493 633 Y N -0.413 119.464 120.300 -0.705 0.000 2.512 633 Y HA 0.690 5.244 4.550 0.006 0.000 0.348 633 Y C -1.521 173.910 175.900 -0.780 0.000 0.990 633 Y CA -0.736 56.967 58.100 -0.662 0.000 1.033 633 Y CB 2.003 39.933 38.460 -0.884 0.000 1.259 633 Y HN 0.535 nan 8.280 nan 0.000 0.461 634 F N 2.766 122.752 119.950 0.060 0.000 2.493 634 F HA 0.543 5.072 4.527 0.005 0.000 0.329 634 F C -0.244 175.692 175.800 0.227 0.000 1.126 634 F CA -0.892 57.204 58.000 0.159 0.000 0.937 634 F CB 1.234 40.353 39.000 0.199 0.000 1.146 634 F HN 0.208 nan 8.300 nan 0.000 0.442 635 I N 3.604 124.392 120.570 0.363 0.000 2.379 635 I HA 0.088 4.261 4.170 0.005 0.000 0.290 635 I C 1.119 177.446 176.117 0.350 0.000 1.063 635 I CA 0.121 61.616 61.300 0.326 0.000 1.351 635 I CB 1.271 39.431 38.000 0.267 0.000 1.410 635 I HN 0.805 nan 8.210 nan 0.000 0.505 636 Q N 5.009 125.047 119.800 0.396 0.000 2.008 636 Q HA -0.098 4.245 4.340 0.005 0.000 0.196 636 Q C -0.071 176.142 176.000 0.353 0.000 0.973 636 Q CA 1.288 57.326 55.803 0.391 0.000 0.826 636 Q CB 0.419 29.455 28.738 0.496 0.000 0.894 636 Q HN 0.703 nan 8.270 nan 0.000 0.439 637 H N -1.568 117.629 119.070 0.212 0.000 2.856 637 H HA 0.539 5.098 4.556 0.005 0.000 0.355 637 H C -0.846 174.575 175.328 0.155 0.000 1.079 637 H CA 0.500 56.645 56.048 0.161 0.000 1.240 637 H CB 1.800 31.647 29.762 0.142 0.000 1.701 637 H HN 0.479 nan 8.280 nan 0.000 0.527 638 G N 1.378 109.962 108.800 -0.359 0.000 2.353 638 G HA2 0.288 4.251 3.960 0.005 0.000 0.424 638 G HA3 0.288 4.251 3.960 0.005 0.000 0.424 638 G C -2.079 172.749 174.900 -0.119 0.000 1.320 638 G CA -0.343 44.583 45.100 -0.292 0.000 0.995 638 G HN 0.679 nan 8.290 nan 0.000 0.580 639 V N -0.038 119.815 119.914 -0.102 0.000 2.656 639 V HA 0.825 4.949 4.120 0.005 0.000 0.307 639 V C 0.361 176.389 176.094 -0.109 0.000 1.051 639 V CA -0.231 62.021 62.300 -0.079 0.000 0.893 639 V CB 1.429 33.207 31.823 -0.075 0.000 0.999 639 V HN 1.877 nan 8.190 nan 0.000 0.426 640 V N 1.081 120.915 119.914 -0.134 0.000 2.789 640 V HA 0.771 4.894 4.120 0.005 0.000 0.311 640 V C -0.277 175.670 176.094 -0.245 0.000 1.073 640 V CA -0.456 61.706 62.300 -0.230 0.000 0.921 640 V CB 2.145 33.763 31.823 -0.341 0.000 1.009 640 V HN 0.715 nan 8.190 nan 0.000 0.426 641 S N 2.819 118.362 115.700 -0.261 0.000 2.438 641 S HA 0.535 5.008 4.470 0.005 0.000 0.293 641 S C -0.064 174.383 174.600 -0.255 0.000 1.141 641 S CA -0.486 57.582 58.200 -0.220 0.000 1.080 641 S CB 1.300 64.389 63.200 -0.185 0.000 0.978 641 S HN 0.833 nan 8.310 nan 0.000 0.479 642 V N 5.732 125.514 119.914 -0.220 0.000 2.267 642 V HA 0.171 4.295 4.120 0.005 0.000 0.254 642 V C -0.099 175.920 176.094 -0.125 0.000 1.144 642 V CA -0.338 61.841 62.300 -0.202 0.000 0.992 642 V CB -0.771 30.941 31.823 -0.185 0.000 1.199 642 V HN 0.694 nan 8.190 nan 0.000 0.493 643 L N 4.028 125.188 121.223 -0.104 0.000 2.454 643 L HA 0.407 4.750 4.340 0.005 0.000 0.284 643 L C 1.302 178.145 176.870 -0.044 0.000 1.139 643 L CA 0.263 55.068 54.840 -0.058 0.000 0.911 643 L CB -0.287 41.756 42.059 -0.026 0.000 1.262 643 L HN 0.669 nan 8.230 nan 0.000 0.453 644 T N 1.532 116.059 114.554 -0.045 0.000 4.058 644 T HA 0.450 4.803 4.350 0.005 0.000 0.252 644 T C 1.133 175.817 174.700 -0.027 0.000 1.264 644 T CA 0.409 62.487 62.100 -0.037 0.000 1.094 644 T CB -0.290 68.557 68.868 -0.036 0.000 1.316 644 T HN 0.691 nan 8.240 nan 0.000 0.872 645 K N -0.071 120.315 120.400 -0.024 0.000 2.469 645 K HA -0.016 4.307 4.320 0.005 0.000 0.121 645 K C 2.380 178.968 176.600 -0.020 0.000 1.360 645 K CA 2.006 58.281 56.287 -0.020 0.000 0.739 645 K CB -1.817 30.670 32.500 -0.022 0.000 0.492 645 K HN 2.224 nan 8.250 nan 0.000 1.030 646 G N -1.368 107.421 108.800 -0.018 0.000 2.767 646 G HA2 0.072 4.035 3.960 0.005 0.000 0.360 646 G HA3 0.072 4.035 3.960 0.005 0.000 0.360 646 G C 1.260 176.150 174.900 -0.017 0.000 1.050 646 G CA 3.915 49.005 45.100 -0.016 0.000 0.914 646 G HN 2.795 nan 8.290 nan 0.000 0.805 647 N N -2.089 116.600 118.700 -0.018 0.000 3.439 647 N HA 0.730 5.473 4.740 0.005 0.000 0.313 647 N C 0.894 176.390 175.510 -0.023 0.000 1.598 647 N CA 1.027 54.066 53.050 -0.020 0.000 0.830 647 N CB -0.335 38.142 38.487 -0.017 0.000 1.849 647 N HN 2.221 nan 8.380 nan 0.000 0.598 648 K N 0.174 120.560 120.400 -0.023 0.000 3.451 648 K HA -0.100 4.223 4.320 0.005 0.000 0.273 648 K C 0.365 176.945 176.600 -0.034 0.000 0.944 648 K CA 2.228 58.500 56.287 -0.026 0.000 0.734 648 K CB -2.698 29.789 32.500 -0.023 0.000 1.437 648 K HN 1.672 nan 8.250 nan 0.000 0.454 649 E N -0.122 120.055 120.200 -0.038 0.000 2.416 649 E HA 0.657 5.010 4.350 0.005 0.000 0.254 649 E C 0.378 176.944 176.600 -0.056 0.000 1.241 649 E CA 0.092 56.462 56.400 -0.051 0.000 0.969 649 E CB 0.961 30.629 29.700 -0.054 0.000 0.999 649 E HN 0.483 nan 8.360 nan 0.000 0.481 650 T N 0.239 114.749 114.554 -0.073 0.000 2.853 650 T HA 0.422 4.775 4.350 0.005 0.000 0.311 650 T C -1.245 173.398 174.700 -0.094 0.000 1.307 650 T CA -1.189 60.866 62.100 -0.075 0.000 1.019 650 T CB 1.451 70.275 68.868 -0.073 0.000 1.264 650 T HN 0.316 nan 8.240 nan 0.000 0.497 651 K N 1.947 122.297 120.400 -0.083 0.000 2.345 651 K HA 0.642 4.965 4.320 0.005 0.000 0.255 651 K C -1.116 175.438 176.600 -0.077 0.000 0.934 651 K CA -0.548 55.684 56.287 -0.091 0.000 0.801 651 K CB 2.153 34.610 32.500 -0.072 0.000 1.137 651 K HN 0.496 nan 8.250 nan 0.000 0.424 652 L N 1.391 122.562 121.223 -0.088 0.000 2.334 652 L HA 0.793 5.137 4.340 0.005 0.000 0.273 652 L C 0.088 176.953 176.870 -0.008 0.000 1.013 652 L CA -0.897 53.919 54.840 -0.039 0.000 0.816 652 L CB 1.915 43.964 42.059 -0.016 0.000 1.278 652 L HN 0.735 nan 8.230 nan 0.000 0.431 653 A N 0.815 123.649 122.820 0.023 0.000 2.486 653 A HA 0.607 4.930 4.320 0.005 0.000 0.277 653 A C -1.377 176.259 177.584 0.087 0.000 1.282 653 A CA -0.748 51.313 52.037 0.040 0.000 0.784 653 A CB 0.665 19.679 19.000 0.023 0.000 1.350 653 A HN 0.695 nan 8.150 nan 0.000 0.454 654 D N 0.262 120.725 120.400 0.105 0.000 2.752 654 D HA 0.324 4.967 4.640 0.005 0.000 0.225 654 D C 1.199 177.583 176.300 0.139 0.000 1.104 654 D CA 2.510 56.604 54.000 0.156 0.000 0.832 654 D CB 0.005 40.918 40.800 0.188 0.000 1.161 654 D HN 1.534 nan 8.370 nan 0.000 0.505 655 G N 1.225 110.128 108.800 0.171 0.000 2.234 655 G HA2 -0.274 3.689 3.960 0.005 0.000 0.235 655 G HA3 -0.274 3.689 3.960 0.005 0.000 0.235 655 G C 0.636 175.629 174.900 0.154 0.000 0.997 655 G CA 0.242 45.433 45.100 0.152 0.000 0.623 655 G HN 0.595 nan 8.290 nan 0.000 0.514 656 S N -0.028 115.754 115.700 0.137 0.000 2.669 656 S HA 0.767 5.241 4.470 0.005 0.000 0.270 656 S C -0.241 174.470 174.600 0.185 0.000 1.225 656 S CA 0.187 58.433 58.200 0.078 0.000 0.991 656 S CB 0.908 64.121 63.200 0.023 0.000 0.987 656 S HN 1.094 nan 8.310 nan 0.000 0.552 657 Y N -0.469 119.881 120.300 0.085 0.000 2.638 657 Y HA 0.866 5.420 4.550 0.006 0.000 0.339 657 Y C -1.008 174.896 175.900 0.007 0.000 1.084 657 Y CA -2.078 55.950 58.100 -0.121 0.000 1.068 657 Y CB 0.733 38.966 38.460 -0.378 0.000 1.294 657 Y HN 0.648 nan 8.280 nan 0.000 0.480 658 F N -2.314 117.746 119.950 0.182 0.000 2.741 658 F HA 0.732 5.262 4.527 0.005 0.000 0.311 658 F C 0.255 176.109 175.800 0.089 0.000 1.149 658 F CA -1.228 56.837 58.000 0.109 0.000 0.930 658 F CB 1.595 40.595 39.000 0.000 0.000 1.312 658 F HN 1.159 nan 8.300 nan 0.000 0.450 659 G N 0.617 109.588 108.800 0.285 0.000 2.159 659 G HA2 -0.239 3.724 3.960 0.005 0.000 0.227 659 G HA3 -0.239 3.724 3.960 0.005 0.000 0.227 659 G C 0.674 175.529 174.900 -0.075 0.000 0.986 659 G CA 0.285 45.472 45.100 0.146 0.000 0.651 659 G HN 1.122 nan 8.290 nan 0.000 0.523 660 E N 0.960 121.115 120.200 -0.075 0.000 2.216 660 E HA 0.029 4.382 4.350 0.005 0.000 0.192 660 E C 2.483 178.981 176.600 -0.170 0.000 0.988 660 E CA 0.864 57.110 56.400 -0.257 0.000 0.834 660 E CB -0.411 29.225 29.700 -0.106 0.000 0.772 660 E HN 0.590 nan 8.360 nan 0.000 0.479 661 I N 1.200 121.754 120.570 -0.027 0.000 2.151 661 I HA -0.331 3.842 4.170 0.005 0.000 0.243 661 I C 2.490 178.581 176.117 -0.042 0.000 1.080 661 I CA 1.497 62.795 61.300 -0.004 0.000 1.339 661 I CB -0.640 37.377 38.000 0.029 0.000 1.039 661 I HN 0.170 nan 8.210 nan 0.000 0.409 662 C N 0.400 119.665 119.300 -0.059 0.000 2.432 662 C HA -0.080 4.384 4.460 0.005 0.000 0.282 662 C C 2.605 177.529 174.990 -0.110 0.000 1.388 662 C CA 0.276 59.257 59.018 -0.063 0.000 1.777 662 C CB -0.972 26.740 27.740 -0.047 0.000 1.882 662 C HN 0.432 nan 8.230 nan 0.000 0.520 663 L N -0.078 121.007 121.223 -0.229 0.000 2.217 663 L HA -0.010 4.333 4.340 0.005 0.000 0.211 663 L C 2.163 178.950 176.870 -0.138 0.000 1.107 663 L CA 1.611 56.251 54.840 -0.332 0.000 0.783 663 L CB -0.532 40.982 42.059 -0.908 0.000 0.919 663 L HN 0.322 nan 8.230 nan 0.000 0.442 664 L N -1.962 119.216 121.223 -0.076 0.000 2.121 664 L HA -0.044 4.299 4.340 0.005 0.000 0.200 664 L C 2.557 179.451 176.870 0.041 0.000 1.077 664 L CA 1.315 56.188 54.840 0.054 0.000 0.766 664 L CB -1.081 41.030 42.059 0.088 0.000 0.931 664 L HN 0.300 nan 8.230 nan 0.000 0.452 665 T N -2.711 111.854 114.554 0.018 0.000 2.821 665 T HA -0.147 4.207 4.350 0.005 0.000 0.267 665 T C 1.086 175.793 174.700 0.012 0.000 1.046 665 T CA 0.476 62.587 62.100 0.019 0.000 1.139 665 T CB -0.059 68.817 68.868 0.013 0.000 0.871 665 T HN 0.293 nan 8.240 nan 0.000 0.454 666 R N 0.755 121.255 120.500 -0.001 0.000 3.774 666 R HA -0.104 4.240 4.340 0.005 0.000 0.320 666 R C 0.757 177.057 176.300 -0.001 0.000 1.175 666 R CA 0.635 56.734 56.100 -0.002 0.000 0.849 666 R CB -2.572 27.734 30.300 0.010 0.000 1.365 666 R HN 0.675 nan 8.270 nan 0.000 0.502 667 G N 0.057 108.856 108.800 -0.003 0.000 3.227 667 G HA2 0.572 4.535 3.960 0.005 0.000 0.171 667 G HA3 0.572 4.535 3.960 0.005 0.000 0.171 667 G C -0.185 174.713 174.900 -0.004 0.000 1.463 667 G CA -0.505 44.594 45.100 -0.001 0.000 1.016 667 G HN 0.109 nan 8.290 nan 0.000 0.594 668 R N -0.476 120.022 120.500 -0.003 0.000 2.854 668 R HA 0.444 4.787 4.340 0.005 0.000 0.271 668 R C -0.524 175.775 176.300 -0.003 0.000 0.996 668 R CA -0.989 55.108 56.100 -0.004 0.000 0.961 668 R CB 1.588 31.884 30.300 -0.006 0.000 1.182 668 R HN 0.206 nan 8.270 nan 0.000 0.479 669 R N 1.262 121.761 120.500 -0.001 0.000 2.502 669 R HA -0.039 4.305 4.340 0.005 0.000 0.292 669 R C 0.951 177.249 176.300 -0.004 0.000 0.998 669 R CA 0.404 56.506 56.100 0.003 0.000 1.056 669 R CB 0.077 30.380 30.300 0.005 0.000 0.939 669 R HN 0.875 nan 8.270 nan 0.000 0.411 670 T N -0.991 113.562 114.554 -0.001 0.000 3.055 670 T HA 0.218 4.571 4.350 0.005 0.000 0.265 670 T C 0.837 175.528 174.700 -0.016 0.000 1.111 670 T CA 0.630 62.726 62.100 -0.006 0.000 1.118 670 T CB 0.293 69.161 68.868 0.000 0.000 0.909 670 T HN 0.622 nan 8.240 nan 0.000 0.501 671 A N 0.114 122.921 122.820 -0.021 0.000 2.529 671 A HA 0.756 5.079 4.320 0.005 0.000 0.296 671 A C -0.775 176.784 177.584 -0.041 0.000 1.205 671 A CA -0.851 51.164 52.037 -0.036 0.000 0.671 671 A CB 1.204 20.173 19.000 -0.052 0.000 1.301 671 A HN 0.194 nan 8.150 nan 0.000 0.450 672 S N -0.962 114.713 115.700 -0.042 0.000 2.578 672 S HA 0.710 5.184 4.470 0.005 0.000 0.301 672 S C -0.954 173.588 174.600 -0.096 0.000 1.091 672 S CA -0.430 57.760 58.200 -0.018 0.000 1.032 672 S CB 1.569 64.814 63.200 0.075 0.000 1.064 672 S HN 0.966 nan 8.310 nan 0.000 0.508 673 V N 2.707 122.534 119.914 -0.145 0.000 2.525 673 V HA 0.582 4.705 4.120 0.005 0.000 0.299 673 V C -0.259 175.613 176.094 -0.371 0.000 1.034 673 V CA -0.796 61.282 62.300 -0.371 0.000 0.863 673 V CB 1.500 32.900 31.823 -0.705 0.000 0.999 673 V HN 0.743 nan 8.190 nan 0.000 0.423 674 R N 3.272 123.520 120.500 -0.419 0.000 2.534 674 R HA 0.754 5.097 4.340 0.005 0.000 0.301 674 R C -0.241 175.821 176.300 -0.397 0.000 0.961 674 R CA -0.450 55.344 56.100 -0.510 0.000 0.871 674 R CB 2.091 31.987 30.300 -0.673 0.000 1.170 674 R HN 0.873 nan 8.270 nan 0.000 0.446 675 A N 3.649 126.257 122.820 -0.353 0.000 2.484 675 A HA 0.095 4.419 4.320 0.005 0.000 0.268 675 A C 0.324 177.771 177.584 -0.228 0.000 1.114 675 A CA -0.133 51.753 52.037 -0.251 0.000 0.780 675 A CB 0.092 18.984 19.000 -0.179 0.000 1.061 675 A HN 0.780 nan 8.150 nan 0.000 0.505 676 D N 1.022 121.310 120.400 -0.186 0.000 2.234 676 D HA 0.026 4.669 4.640 0.005 0.000 0.205 676 D C 0.917 177.148 176.300 -0.116 0.000 0.962 676 D CA 1.701 55.612 54.000 -0.147 0.000 0.855 676 D CB 0.328 41.056 40.800 -0.120 0.000 0.951 676 D HN 0.563 nan 8.370 nan 0.000 0.500 677 T N -1.806 112.681 114.554 -0.111 0.000 2.696 677 T HA 0.290 4.644 4.350 0.005 0.000 0.291 677 T C -1.382 173.260 174.700 -0.097 0.000 1.095 677 T CA -0.711 61.351 62.100 -0.064 0.000 1.026 677 T CB 0.310 69.175 68.868 -0.005 0.000 1.390 677 T HN -0.236 nan 8.240 nan 0.000 0.513 678 Y N 0.996 121.280 120.300 -0.027 0.000 2.729 678 Y HA 0.272 4.825 4.550 0.005 0.000 0.331 678 Y C 0.786 176.695 175.900 0.016 0.000 1.208 678 Y CA 0.294 58.395 58.100 0.001 0.000 1.521 678 Y CB -0.092 38.397 38.460 0.049 0.000 1.233 678 Y HN 0.483 nan 8.280 nan 0.000 0.539 679 C N 4.566 123.944 119.300 0.129 0.000 2.411 679 C HA 0.610 5.073 4.460 0.005 0.000 0.330 679 C C 0.112 175.197 174.990 0.158 0.000 1.224 679 C CA -1.229 57.863 59.018 0.124 0.000 1.770 679 C CB 1.061 28.869 27.740 0.113 0.000 2.297 679 C HN 0.697 nan 8.230 nan 0.000 0.507 680 R N 2.425 123.030 120.500 0.176 0.000 2.310 680 R HA 0.775 5.118 4.340 0.005 0.000 0.324 680 R C -0.881 175.519 176.300 0.167 0.000 0.955 680 R CA 0.064 56.251 56.100 0.144 0.000 0.830 680 R CB 0.509 31.014 30.300 0.342 0.000 1.154 680 R HN 0.639 nan 8.270 nan 0.000 0.458 681 L N 2.300 123.552 121.223 0.048 0.000 2.279 681 L HA 0.614 4.957 4.340 0.005 0.000 0.262 681 L C -0.941 175.930 176.870 0.002 0.000 1.019 681 L CA -1.217 53.734 54.840 0.185 0.000 0.823 681 L CB 1.340 43.601 42.059 0.336 0.000 1.358 681 L HN 0.449 nan 8.230 nan 0.000 0.432 682 Y N -0.063 120.453 120.300 0.361 0.000 2.338 682 Y HA 0.362 4.915 4.550 0.005 0.000 0.333 682 Y C 0.203 176.268 175.900 0.275 0.000 0.968 682 Y CA -0.646 57.650 58.100 0.327 0.000 1.123 682 Y CB 2.279 40.925 38.460 0.311 0.000 1.165 682 Y HN 0.549 nan 8.280 nan 0.000 0.452 683 S N 3.281 119.124 115.700 0.239 0.000 2.654 683 S HA 0.805 5.278 4.470 0.005 0.000 0.283 683 S C -1.253 173.367 174.600 0.033 0.000 1.180 683 S CA -0.714 57.426 58.200 -0.101 0.000 1.021 683 S CB 1.978 64.996 63.200 -0.303 0.000 1.018 683 S HN 0.562 nan 8.310 nan 0.000 0.532 684 L N 2.179 123.354 121.223 -0.080 0.000 2.409 684 L HA 0.596 4.939 4.340 0.005 0.000 0.272 684 L C 0.003 176.830 176.870 -0.072 0.000 0.980 684 L CA -0.142 54.718 54.840 0.033 0.000 0.826 684 L CB 2.033 44.221 42.059 0.216 0.000 1.268 684 L HN 1.027 nan 8.230 nan 0.000 0.407 685 S N 3.153 118.841 115.700 -0.020 0.000 2.603 685 S HA 0.201 4.674 4.470 0.005 0.000 0.268 685 S C 1.163 175.765 174.600 0.003 0.000 1.317 685 S CA 0.055 58.236 58.200 -0.032 0.000 1.012 685 S CB 1.493 64.694 63.200 0.002 0.000 0.926 685 S HN 0.740 nan 8.310 nan 0.000 0.539 686 V N 1.638 121.540 119.914 -0.019 0.000 2.490 686 V HA -0.185 3.939 4.120 0.005 0.000 0.250 686 V C 1.580 177.739 176.094 0.107 0.000 1.061 686 V CA 2.712 65.024 62.300 0.021 0.000 1.064 686 V CB -1.301 30.512 31.823 -0.018 0.000 0.670 686 V HN 0.980 nan 8.190 nan 0.000 0.461 687 D N 0.226 120.667 120.400 0.068 0.000 2.084 687 D HA -0.173 4.470 4.640 0.005 0.000 0.194 687 D C 1.996 178.345 176.300 0.082 0.000 0.990 687 D CA 1.676 55.716 54.000 0.066 0.000 0.826 687 D CB -0.407 40.419 40.800 0.043 0.000 0.971 687 D HN 0.415 nan 8.370 nan 0.000 0.453 688 N N -0.202 118.549 118.700 0.085 0.000 2.244 688 N HA -0.123 4.620 4.740 0.005 0.000 0.183 688 N C 1.599 177.184 175.510 0.125 0.000 1.016 688 N CA 0.372 53.473 53.050 0.086 0.000 0.866 688 N CB -0.377 38.154 38.487 0.073 0.000 0.980 688 N HN 0.169 nan 8.380 nan 0.000 0.430 689 F N 2.608 122.548 119.950 -0.016 0.000 2.069 689 F HA -0.129 4.400 4.527 0.003 0.000 0.298 689 F C 1.947 177.749 175.800 0.003 0.000 1.113 689 F CA 1.419 59.398 58.000 -0.035 0.000 1.214 689 F CB -0.287 38.645 39.000 -0.113 0.000 0.978 689 F HN -0.005 nan 8.300 nan 0.000 0.474 690 N N 0.269 119.031 118.700 0.104 0.000 2.396 690 N HA -0.163 4.581 4.740 0.005 0.000 0.180 690 N C 1.849 177.345 175.510 -0.023 0.000 1.028 690 N CA 1.095 54.145 53.050 -0.001 0.000 0.893 690 N CB -0.384 38.153 38.487 0.083 0.000 0.967 690 N HN 0.570 nan 8.380 nan 0.000 0.440 691 E N 0.623 120.829 120.200 0.009 0.000 2.112 691 E HA -0.059 4.294 4.350 0.005 0.000 0.190 691 E C 1.678 178.291 176.600 0.022 0.000 0.979 691 E CA 0.505 56.914 56.400 0.014 0.000 0.814 691 E CB 0.345 30.061 29.700 0.026 0.000 0.762 691 E HN -0.008 nan 8.360 nan 0.000 0.460 692 V N 1.501 121.435 119.914 0.033 0.000 2.307 692 V HA -0.243 3.880 4.120 0.005 0.000 0.245 692 V C 2.429 178.632 176.094 0.182 0.000 1.045 692 V CA 1.315 63.694 62.300 0.132 0.000 1.024 692 V CB -0.418 31.476 31.823 0.118 0.000 0.651 692 V HN 0.342 nan 8.190 nan 0.000 0.449 693 L N -0.043 121.188 121.223 0.012 0.000 2.201 693 L HA -0.141 4.202 4.340 0.005 0.000 0.212 693 L C 2.587 179.456 176.870 -0.001 0.000 1.105 693 L CA 1.250 56.089 54.840 -0.002 0.000 0.775 693 L CB -0.543 41.396 42.059 -0.200 0.000 0.913 693 L HN 0.382 nan 8.230 nan 0.000 0.440 694 E N 0.920 121.108 120.200 -0.020 0.000 2.118 694 E HA -0.276 4.078 4.350 0.005 0.000 0.195 694 E C 2.001 178.561 176.600 -0.067 0.000 0.992 694 E CA 1.604 57.985 56.400 -0.031 0.000 0.804 694 E CB 0.100 29.785 29.700 -0.025 0.000 0.741 694 E HN 0.443 nan 8.360 nan 0.000 0.458 695 E N -1.800 118.342 120.200 -0.095 0.000 2.122 695 E HA -0.057 4.296 4.350 0.005 0.000 0.190 695 E C -0.125 176.186 176.600 -0.482 0.000 0.977 695 E CA 0.371 56.590 56.400 -0.302 0.000 0.820 695 E CB 0.149 29.625 29.700 -0.373 0.000 0.770 695 E HN 0.266 nan 8.360 nan 0.000 0.462 696 Y N -0.292 120.042 120.300 0.056 0.000 2.836 696 Y HA 0.282 4.836 4.550 0.006 0.000 0.359 696 Y C -2.085 173.794 175.900 -0.035 0.000 1.060 696 Y CA -2.375 55.741 58.100 0.027 0.000 1.161 696 Y CB 1.052 39.574 38.460 0.103 0.000 1.225 696 Y HN 0.139 nan 8.280 nan 0.000 0.621 697 P HA -0.193 nan 4.420 nan 0.000 0.218 697 P C 1.769 179.073 177.300 0.007 0.000 1.148 697 P CA 1.454 64.564 63.100 0.015 0.000 0.822 697 P CB 0.267 31.965 31.700 -0.004 0.000 0.784 698 M N -1.883 117.715 119.600 -0.003 0.000 2.337 698 M HA -0.115 4.368 4.480 0.005 0.000 0.261 698 M C 1.492 177.744 176.300 -0.081 0.000 1.067 698 M CA 1.538 56.817 55.300 -0.035 0.000 1.074 698 M CB -1.129 31.448 32.600 -0.038 0.000 1.395 698 M HN 0.048 nan 8.290 nan 0.000 0.431 699 M N -1.699 117.824 119.600 -0.129 0.000 2.502 699 M HA 0.027 4.510 4.480 0.005 0.000 0.243 699 M C 1.880 178.175 176.300 -0.008 0.000 1.130 699 M CA 0.545 55.700 55.300 -0.242 0.000 1.055 699 M CB -1.014 31.173 32.600 -0.689 0.000 1.457 699 M HN 0.280 nan 8.290 nan 0.000 0.488 700 R N 0.850 121.394 120.500 0.075 0.000 2.081 700 R HA -0.163 4.180 4.340 0.005 0.000 0.235 700 R C 1.997 178.412 176.300 0.192 0.000 1.131 700 R CA 1.764 57.976 56.100 0.187 0.000 0.960 700 R CB 0.092 30.453 30.300 0.102 0.000 0.856 700 R HN 0.123 nan 8.270 nan 0.000 0.436 701 R N 0.423 120.973 120.500 0.083 0.000 2.081 701 R HA -0.032 4.311 4.340 0.005 0.000 0.235 701 R C 2.288 178.617 176.300 0.047 0.000 1.131 701 R CA 1.536 57.674 56.100 0.064 0.000 0.960 701 R CB -0.834 29.480 30.300 0.022 0.000 0.856 701 R HN 0.337 nan 8.270 nan 0.000 0.436 702 A N 0.209 123.010 122.820 -0.031 0.000 1.948 702 A HA -0.190 4.133 4.320 0.005 0.000 0.220 702 A C 1.864 179.401 177.584 -0.079 0.000 1.177 702 A CA 1.547 53.516 52.037 -0.114 0.000 0.636 702 A CB -0.667 18.174 19.000 -0.264 0.000 0.815 702 A HN 0.252 nan 8.150 nan 0.000 0.449 703 F N -0.160 119.876 119.950 0.144 0.000 2.149 703 F HA -0.020 4.512 4.527 0.007 0.000 0.294 703 F C 2.394 178.301 175.800 0.179 0.000 1.095 703 F CA 1.469 59.597 58.000 0.213 0.000 1.276 703 F CB -0.685 38.480 39.000 0.276 0.000 1.023 703 F HN 0.287 nan 8.300 nan 0.000 0.480 704 E N -0.276 120.116 120.200 0.320 0.000 2.049 704 E HA -0.217 4.136 4.350 0.005 0.000 0.198 704 E C 2.116 178.804 176.600 0.146 0.000 1.007 704 E CA 2.145 58.667 56.400 0.203 0.000 0.809 704 E CB -0.563 29.227 29.700 0.150 0.000 0.749 704 E HN 0.282 nan 8.360 nan 0.000 0.450 705 T N 0.865 115.487 114.554 0.113 0.000 2.607 705 T HA -0.180 4.173 4.350 0.005 0.000 0.267 705 T C 2.073 176.820 174.700 0.079 0.000 1.049 705 T CA 1.519 63.663 62.100 0.074 0.000 1.162 705 T CB -0.383 68.511 68.868 0.043 0.000 0.863 705 T HN -0.017 nan 8.240 nan 0.000 0.424 706 V N 1.306 121.282 119.914 0.105 0.000 2.594 706 V HA -0.134 3.990 4.120 0.005 0.000 0.253 706 V C 2.664 178.821 176.094 0.106 0.000 1.069 706 V CA 1.490 63.844 62.300 0.091 0.000 1.082 706 V CB -1.124 30.764 31.823 0.108 0.000 0.680 706 V HN 0.544 nan 8.190 nan 0.000 0.469 707 A N 0.292 123.204 122.820 0.153 0.000 1.832 707 A HA -0.075 4.248 4.320 0.005 0.000 0.214 707 A C 2.111 179.744 177.584 0.083 0.000 1.204 707 A CA 1.500 53.617 52.037 0.133 0.000 0.606 707 A CB -0.575 18.521 19.000 0.160 0.000 0.849 707 A HN 0.462 nan 8.150 nan 0.000 0.445 708 L N 0.009 121.278 121.223 0.078 0.000 2.127 708 L HA -0.215 4.128 4.340 0.005 0.000 0.211 708 L C 2.377 179.270 176.870 0.039 0.000 1.089 708 L CA 1.622 56.493 54.840 0.053 0.000 0.757 708 L CB -0.709 41.381 42.059 0.051 0.000 0.899 708 L HN 0.478 nan 8.230 nan 0.000 0.434 709 D N 0.669 121.092 120.400 0.039 0.000 2.117 709 D HA -0.180 4.463 4.640 0.005 0.000 0.198 709 D C 2.311 178.621 176.300 0.016 0.000 0.982 709 D CA 1.322 55.336 54.000 0.023 0.000 0.828 709 D CB 0.151 40.963 40.800 0.019 0.000 0.967 709 D HN 0.251 nan 8.370 nan 0.000 0.464 710 R N -0.297 120.216 120.500 0.022 0.000 2.115 710 R HA 0.028 4.372 4.340 0.005 0.000 0.230 710 R C 2.617 178.924 176.300 0.012 0.000 1.111 710 R CA 0.463 56.571 56.100 0.012 0.000 0.976 710 R CB -0.087 30.225 30.300 0.019 0.000 0.870 710 R HN 0.245 nan 8.270 nan 0.000 0.445 711 L N 0.413 121.648 121.223 0.021 0.000 2.141 711 L HA -0.179 4.164 4.340 0.005 0.000 0.209 711 L C 1.596 178.473 176.870 0.011 0.000 1.094 711 L CA 0.965 55.815 54.840 0.017 0.000 0.763 711 L CB -0.311 41.763 42.059 0.024 0.000 0.908 711 L HN 0.157 nan 8.230 nan 0.000 0.437 712 D N 0.674 121.081 120.400 0.011 0.000 2.097 712 D HA -0.153 4.490 4.640 0.005 0.000 0.195 712 D C 2.137 178.438 176.300 0.001 0.000 0.989 712 D CA 1.464 55.468 54.000 0.007 0.000 0.827 712 D CB -0.073 40.732 40.800 0.008 0.000 0.966 712 D HN 0.221 nan 8.370 nan 0.000 0.456 713 R N 0.260 120.759 120.500 -0.001 0.000 3.457 713 R HA 0.392 4.736 4.340 0.005 0.000 0.218 713 R C 1.204 177.499 176.300 -0.008 0.000 1.833 713 R CA 1.061 57.157 56.100 -0.007 0.000 1.554 713 R CB -1.673 nan 30.300 nan 0.000 1.143 713 R HN 0.381 nan 8.270 nan 0.000 0.557 714 I N -4.324 116.243 120.570 -0.005 0.000 3.176 714 I HA 0.574 4.748 4.170 0.005 0.000 0.264 714 I C 1.010 177.125 176.117 -0.004 0.000 1.010 714 I CA 0.451 61.748 61.300 -0.006 0.000 1.576 714 I CB -0.242 nan 38.000 nan 0.000 2.061 714 I HN 1.105 nan 8.210 nan 0.000 0.334 715 G N -0.435 108.365 108.800 0.000 0.000 2.110 715 G HA2 0.764 4.727 3.960 0.005 0.000 0.218 715 G HA3 0.764 4.727 3.960 0.005 0.000 0.218 715 G C -0.607 174.296 174.900 0.005 0.000 2.460 715 G CA 1.630 46.731 45.100 0.002 0.000 0.838 715 G HN 2.160 nan 8.290 nan 0.000 0.534 716 K N -0.591 119.814 120.400 0.009 0.000 3.031 716 K HA 1.026 5.349 4.320 0.005 0.000 0.290 716 K C 1.255 177.864 176.600 0.016 0.000 2.857 716 K CA 2.204 58.499 56.287 0.013 0.000 1.573 716 K CB -1.158 nan 32.500 nan 0.000 3.079 716 K HN 2.717 nan 8.250 nan 0.000 0.338 717 K N 0.000 120.411 120.400 0.019 0.000 2.780 717 K HA 0.000 4.323 4.320 0.005 0.000 0.191 717 K CA 0.000 56.299 56.287 0.020 0.000 0.838 717 K CB 0.000 nan 32.500 nan 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543