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 2xer_1_A DATA FIRST_RESID 517 DATA SEQUENCE DKRRKTLVII EKTYSLLLDV EDYERRYLLS LEEERPALMD DRKHKICSMY DATA SEQUENCE DNLRGKXXXX XRPSDDHFVQ IMCIRKGKRM VARILPFLST EQAADILMTT DATA SEQUENCE ARNLPFLIKK DAQDEVLPCL LSPFSLLLYH LPSVSITSLL RQLMNLPGSX DATA SEQUENCE XXXXXXXPHL TAVLQNKFGL SLLLILLSRG EDLQSSDXXX XXTQNNQWTE DATA SEQUENCE VMFMATRELL RIPQAALAKP ISIPTNLVSL FSRYVDRQKL NLLETKLQLV 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 517 D HA 0.000 nan 4.640 nan 0.000 0.175 517 D C 0.000 176.293 176.300 -0.012 0.000 2.045 517 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 517 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 518 K N 0.526 120.919 120.400 -0.012 0.000 2.442 518 K HA -0.087 4.213 4.320 -0.034 0.000 0.198 518 K C 1.929 178.513 176.600 -0.028 0.000 1.044 518 K CA 0.869 57.145 56.287 -0.019 0.000 0.948 518 K CB -0.036 32.454 32.500 -0.018 0.000 0.762 518 K HN 0.162 nan 8.250 nan 0.000 0.472 519 R N 1.608 122.093 120.500 -0.025 0.000 2.170 519 R HA -0.214 4.106 4.340 -0.034 0.000 0.242 519 R C 2.079 178.358 176.300 -0.036 0.000 1.145 519 R CA 1.634 57.714 56.100 -0.033 0.000 0.984 519 R CB -0.139 30.143 30.300 -0.029 0.000 0.869 519 R HN 0.092 nan 8.270 nan 0.000 0.455 520 R N 0.758 121.240 120.500 -0.029 0.000 2.066 520 R HA -0.153 4.167 4.340 -0.034 0.000 0.232 520 R C 2.276 178.559 176.300 -0.029 0.000 1.131 520 R CA 2.012 58.095 56.100 -0.028 0.000 0.955 520 R CB -0.196 30.091 30.300 -0.021 0.000 0.851 520 R HN 0.253 nan 8.270 nan 0.000 0.432 521 K N -0.530 119.853 120.400 -0.029 0.000 2.057 521 K HA -0.080 4.220 4.320 -0.034 0.000 0.206 521 K C 1.723 178.297 176.600 -0.044 0.000 1.050 521 K CA 1.929 58.199 56.287 -0.029 0.000 0.935 521 K CB -0.103 32.382 32.500 -0.025 0.000 0.715 521 K HN 0.104 nan 8.250 nan 0.000 0.439 522 T N 1.776 116.293 114.554 -0.063 0.000 2.788 522 T HA -0.088 4.241 4.350 -0.034 0.000 0.268 522 T C 1.692 176.353 174.700 -0.065 0.000 1.044 522 T CA 1.236 63.282 62.100 -0.091 0.000 1.139 522 T CB -0.140 68.665 68.868 -0.104 0.000 0.867 522 T HN 0.176 nan 8.240 nan 0.000 0.454 523 L N 0.755 121.946 121.223 -0.052 0.000 2.187 523 L HA -0.123 4.196 4.340 -0.034 0.000 0.213 523 L C 2.480 179.330 176.870 -0.033 0.000 1.100 523 L CA 0.815 55.627 54.840 -0.046 0.000 0.765 523 L CB -0.489 41.542 42.059 -0.047 0.000 0.904 523 L HN 0.187 nan 8.230 nan 0.000 0.437 524 V N -0.525 119.374 119.914 -0.025 0.000 2.379 524 V HA -0.259 3.840 4.120 -0.034 0.000 0.245 524 V C 2.357 178.455 176.094 0.006 0.000 1.044 524 V CA 1.194 63.489 62.300 -0.009 0.000 1.036 524 V CB -0.312 31.508 31.823 -0.005 0.000 0.664 524 V HN 0.271 nan 8.190 nan 0.000 0.453 525 I N -0.069 120.501 120.570 0.001 0.000 2.208 525 I HA -0.256 3.893 4.170 -0.034 0.000 0.245 525 I C 2.356 178.499 176.117 0.044 0.000 1.097 525 I CA 1.986 63.303 61.300 0.028 0.000 1.363 525 I CB -0.856 37.142 38.000 -0.003 0.000 1.051 525 I HN 0.279 nan 8.210 nan 0.000 0.413 526 I N 0.370 120.953 120.570 0.022 0.000 2.142 526 I HA -0.264 3.886 4.170 -0.034 0.000 0.240 526 I C 2.580 178.747 176.117 0.085 0.000 1.078 526 I CA 1.252 62.580 61.300 0.047 0.000 1.343 526 I CB -0.396 37.608 38.000 0.006 0.000 1.046 526 I HN 0.190 nan 8.210 nan 0.000 0.405 527 E N 0.878 121.102 120.200 0.040 0.000 2.058 527 E HA -0.272 4.058 4.350 -0.034 0.000 0.194 527 E C 2.055 178.712 176.600 0.095 0.000 0.997 527 E CA 1.291 57.723 56.400 0.054 0.000 0.801 527 E CB -0.294 29.405 29.700 -0.001 0.000 0.746 527 E HN 0.288 nan 8.360 nan 0.000 0.450 528 K N 0.269 120.707 120.400 0.064 0.000 2.044 528 K HA -0.118 4.182 4.320 -0.034 0.000 0.210 528 K C 2.112 178.752 176.600 0.066 0.000 1.049 528 K CA 1.969 58.290 56.287 0.058 0.000 0.927 528 K CB -0.334 32.195 32.500 0.048 0.000 0.713 528 K HN 0.043 nan 8.250 nan 0.000 0.443 529 T N -0.716 113.888 114.554 0.083 0.000 2.942 529 T HA -0.091 4.238 4.350 -0.034 0.000 0.265 529 T C 1.398 176.143 174.700 0.074 0.000 1.062 529 T CA 1.032 63.175 62.100 0.071 0.000 1.139 529 T CB -0.424 68.497 68.868 0.089 0.000 0.883 529 T HN 0.262 nan 8.240 nan 0.000 0.468 530 Y N 1.623 121.923 120.300 0.000 0.000 2.181 530 Y HA -0.148 4.382 4.550 -0.033 0.000 0.288 530 Y C 2.888 178.780 175.900 -0.014 0.000 1.146 530 Y CA 1.407 59.505 58.100 -0.003 0.000 1.164 530 Y CB -0.374 38.084 38.460 -0.003 0.000 0.982 530 Y HN 0.129 nan 8.280 nan 0.000 0.515 531 S N -0.182 115.606 115.700 0.146 0.000 2.370 531 S HA -0.194 4.255 4.470 -0.034 0.000 0.226 531 S C 2.028 176.605 174.600 -0.038 0.000 1.033 531 S CA 1.586 59.825 58.200 0.064 0.000 1.011 531 S CB -0.558 62.680 63.200 0.064 0.000 0.852 531 S HN 0.511 nan 8.310 nan 0.000 0.457 532 L N 0.756 121.945 121.223 -0.056 0.000 2.083 532 L HA -0.110 4.209 4.340 -0.034 0.000 0.209 532 L C 2.423 179.177 176.870 -0.193 0.000 1.083 532 L CA 0.873 55.643 54.840 -0.116 0.000 0.752 532 L CB -0.521 41.475 42.059 -0.106 0.000 0.899 532 L HN 0.355 nan 8.230 nan 0.000 0.433 533 L N 0.003 121.096 121.223 -0.217 0.000 1.994 533 L HA -0.217 4.102 4.340 -0.034 0.000 0.208 533 L C 2.342 179.037 176.870 -0.291 0.000 1.071 533 L CA 1.802 56.464 54.840 -0.297 0.000 0.745 533 L CB -0.505 41.351 42.059 -0.337 0.000 0.892 533 L HN 0.097 nan 8.230 nan 0.000 0.431 534 L N -0.574 120.488 121.223 -0.269 0.000 2.079 534 L HA -0.230 4.090 4.340 -0.034 0.000 0.210 534 L C 2.349 179.156 176.870 -0.106 0.000 1.081 534 L CA 1.650 56.390 54.840 -0.167 0.000 0.752 534 L CB -0.943 41.055 42.059 -0.102 0.000 0.896 534 L HN 0.382 nan 8.230 nan 0.000 0.433 535 D N 0.114 120.447 120.400 -0.112 0.000 2.097 535 D HA -0.157 4.463 4.640 -0.034 0.000 0.195 535 D C 2.101 178.339 176.300 -0.104 0.000 0.989 535 D CA 1.149 55.100 54.000 -0.081 0.000 0.827 535 D CB 0.124 40.872 40.800 -0.087 0.000 0.966 535 D HN 0.025 nan 8.370 nan 0.000 0.456 536 V N 0.414 120.188 119.914 -0.233 0.000 2.427 536 V HA -0.163 3.936 4.120 -0.034 0.000 0.248 536 V C 2.190 178.143 176.094 -0.234 0.000 1.051 536 V CA 1.824 63.909 62.300 -0.358 0.000 1.048 536 V CB -0.534 30.823 31.823 -0.777 0.000 0.666 536 V HN 0.254 nan 8.190 nan 0.000 0.456 537 E N -0.121 119.984 120.200 -0.158 0.000 2.208 537 E HA -0.210 4.119 4.350 -0.034 0.000 0.193 537 E C 1.872 178.522 176.600 0.084 0.000 0.988 537 E CA 1.164 57.614 56.400 0.083 0.000 0.828 537 E CB -0.091 29.657 29.700 0.081 0.000 0.763 537 E HN 0.685 nan 8.360 nan 0.000 0.478 538 D N -0.024 120.402 120.400 0.043 0.000 2.097 538 D HA -0.204 4.415 4.640 -0.034 0.000 0.197 538 D C 1.752 178.107 176.300 0.092 0.000 0.984 538 D CA 0.867 54.902 54.000 0.058 0.000 0.826 538 D CB -0.079 40.748 40.800 0.045 0.000 0.973 538 D HN 0.143 nan 8.370 nan 0.000 0.460 539 Y N 1.115 121.420 120.300 0.008 0.000 2.181 539 Y HA -0.110 4.428 4.550 -0.020 0.000 0.288 539 Y C 2.205 178.158 175.900 0.089 0.000 1.146 539 Y CA 2.071 60.192 58.100 0.034 0.000 1.164 539 Y CB -0.203 38.250 38.460 -0.011 0.000 0.982 539 Y HN 0.045 nan 8.280 nan 0.000 0.515 540 E N 0.029 120.351 120.200 0.203 0.000 2.077 540 E HA -0.282 4.048 4.350 -0.034 0.000 0.193 540 E C 2.441 179.112 176.600 0.119 0.000 0.989 540 E CA 1.238 57.751 56.400 0.188 0.000 0.800 540 E CB -0.206 29.669 29.700 0.293 0.000 0.746 540 E HN 0.479 nan 8.360 nan 0.000 0.452 541 R N 0.390 120.944 120.500 0.090 0.000 2.070 541 R HA -0.104 4.215 4.340 -0.034 0.000 0.232 541 R C 2.416 178.724 176.300 0.014 0.000 1.138 541 R CA 1.713 57.845 56.100 0.054 0.000 0.936 541 R CB -0.098 30.230 30.300 0.047 0.000 0.839 541 R HN 0.064 nan 8.270 nan 0.000 0.429 542 R N -1.009 119.478 120.500 -0.022 0.000 2.152 542 R HA -0.171 4.148 4.340 -0.034 0.000 0.232 542 R C 2.098 178.340 176.300 -0.097 0.000 1.117 542 R CA 1.450 57.513 56.100 -0.061 0.000 0.981 542 R CB -0.362 29.894 30.300 -0.072 0.000 0.870 542 R HN 0.380 nan 8.270 nan 0.000 0.451 543 Y N 0.670 120.813 120.300 -0.262 0.000 2.286 543 Y HA -0.070 4.463 4.550 -0.028 0.000 0.293 543 Y C 1.689 177.518 175.900 -0.118 0.000 1.124 543 Y CA 0.909 58.854 58.100 -0.258 0.000 1.178 543 Y CB 0.144 38.369 38.460 -0.390 0.000 1.010 543 Y HN -0.121 nan 8.280 nan 0.000 0.536 544 L N 0.062 121.333 121.223 0.081 0.000 2.217 544 L HA -0.068 4.251 4.340 -0.034 0.000 0.211 544 L C 1.267 178.111 176.870 -0.044 0.000 1.107 544 L CA 1.327 56.197 54.840 0.048 0.000 0.783 544 L CB -0.640 41.470 42.059 0.085 0.000 0.919 544 L HN 0.244 nan 8.230 nan 0.000 0.442 545 L N -0.823 120.363 121.223 -0.060 0.000 2.851 545 L HA 0.175 4.495 4.340 -0.034 0.000 0.237 545 L C 0.532 177.340 176.870 -0.104 0.000 1.257 545 L CA 0.149 54.949 54.840 -0.067 0.000 1.061 545 L CB -0.403 41.631 42.059 -0.042 0.000 1.372 545 L HN 0.300 nan 8.230 nan 0.000 0.493 546 S N -2.078 113.519 115.700 -0.171 0.000 2.801 546 S HA 0.222 4.671 4.470 -0.034 0.000 0.236 546 S C 0.562 175.013 174.600 -0.248 0.000 0.852 546 S CA -0.471 57.617 58.200 -0.187 0.000 1.089 546 S CB -0.263 62.812 63.200 -0.208 0.000 1.376 546 S HN 0.263 nan 8.310 nan 0.000 0.470 547 L N 0.756 121.855 121.223 -0.207 0.000 2.551 547 L HA 0.191 4.510 4.340 -0.034 0.000 0.228 547 L C 0.862 177.646 176.870 -0.143 0.000 1.153 547 L CA 0.730 55.443 54.840 -0.211 0.000 0.851 547 L CB -0.207 41.773 42.059 -0.132 0.000 0.959 547 L HN 0.438 nan 8.230 nan 0.000 0.451 548 E N -0.532 119.599 120.200 -0.116 0.000 2.359 548 E HA 0.134 4.463 4.350 -0.034 0.000 0.255 548 E C 0.564 177.109 176.600 -0.092 0.000 1.191 548 E CA -0.363 55.989 56.400 -0.081 0.000 0.952 548 E CB 0.423 30.087 29.700 -0.059 0.000 1.152 548 E HN 0.056 nan 8.360 nan 0.000 0.496 549 E N -0.500 119.663 120.200 -0.062 0.000 4.129 549 E HA -0.295 4.034 4.350 -0.034 0.000 0.360 549 E C -0.770 175.804 176.600 -0.044 0.000 0.598 549 E CA 0.869 57.238 56.400 -0.052 0.000 1.308 549 E CB -1.010 28.649 29.700 -0.070 0.000 1.777 549 E HN 0.668 nan 8.360 nan 0.000 0.397 550 E N 0.085 120.252 120.200 -0.054 0.000 2.165 550 E HA -0.296 4.033 4.350 -0.034 0.000 0.203 550 E C 0.177 176.775 176.600 -0.004 0.000 1.335 550 E CA 0.979 57.361 56.400 -0.030 0.000 0.708 550 E CB -1.291 28.400 29.700 -0.014 0.000 1.105 550 E HN 0.333 nan 8.360 nan 0.000 0.346 551 R N 1.372 121.867 120.500 -0.008 0.000 2.393 551 R HA 0.346 4.666 4.340 -0.034 0.000 0.310 551 R C -2.385 174.001 176.300 0.142 0.000 0.968 551 R CA -1.973 54.157 56.100 0.051 0.000 0.867 551 R CB 0.948 31.274 30.300 0.044 0.000 1.124 551 R HN -0.183 nan 8.270 nan 0.000 0.450 552 P HA 0.030 nan 4.420 nan 0.000 0.266 552 P C -1.146 176.312 177.300 0.263 0.000 1.195 552 P CA -0.079 63.130 63.100 0.181 0.000 0.768 552 P CB 0.867 32.631 31.700 0.107 0.000 0.838 553 A N 3.507 126.466 122.820 0.231 0.000 2.450 553 A HA 0.213 4.512 4.320 -0.034 0.000 0.255 553 A C 0.131 177.763 177.584 0.080 0.000 1.096 553 A CA -0.277 51.805 52.037 0.074 0.000 0.778 553 A CB -0.522 18.265 19.000 -0.354 0.000 1.031 553 A HN 0.569 nan 8.150 nan 0.000 0.494 554 L N 4.156 125.469 121.223 0.151 0.000 2.389 554 L HA 0.154 4.473 4.340 -0.034 0.000 0.265 554 L C 0.526 177.306 176.870 -0.150 0.000 1.167 554 L CA -0.336 54.523 54.840 0.031 0.000 1.045 554 L CB 0.255 42.361 42.059 0.078 0.000 1.351 554 L HN 0.743 nan 8.230 nan 0.000 0.419 555 M N -0.773 118.749 119.600 -0.130 0.000 2.441 555 M HA 0.051 4.510 4.480 -0.034 0.000 0.244 555 M C 1.082 177.308 176.300 -0.123 0.000 1.122 555 M CA 0.349 55.540 55.300 -0.181 0.000 1.041 555 M CB -0.359 32.169 32.600 -0.121 0.000 1.438 555 M HN 0.351 nan 8.290 nan 0.000 0.484 556 D N 1.750 122.102 120.400 -0.080 0.000 2.158 556 D HA -0.169 4.451 4.640 -0.034 0.000 0.197 556 D C 1.112 177.389 176.300 -0.038 0.000 0.995 556 D CA 1.399 55.370 54.000 -0.048 0.000 0.846 556 D CB 0.039 40.819 40.800 -0.033 0.000 0.941 556 D HN 0.311 nan 8.370 nan 0.000 0.456 557 D N -0.936 119.430 120.400 -0.058 0.000 2.354 557 D HA 0.044 4.663 4.640 -0.034 0.000 0.209 557 D C 1.924 178.242 176.300 0.031 0.000 1.015 557 D CA 0.098 54.090 54.000 -0.012 0.000 0.867 557 D CB 0.283 41.063 40.800 -0.034 0.000 0.933 557 D HN 0.038 nan 8.370 nan 0.000 0.520 558 R N 0.979 121.422 120.500 -0.096 0.000 2.140 558 R HA 0.026 4.345 4.340 -0.034 0.000 0.213 558 R C 2.036 178.256 176.300 -0.133 0.000 1.059 558 R CA 0.427 56.427 56.100 -0.167 0.000 1.000 558 R CB -0.265 29.852 30.300 -0.306 0.000 0.910 558 R HN 0.352 nan 8.270 nan 0.000 0.455 559 K N 1.162 121.525 120.400 -0.061 0.000 2.113 559 K HA -0.199 4.101 4.320 -0.034 0.000 0.208 559 K C 1.746 178.329 176.600 -0.028 0.000 1.047 559 K CA 1.892 58.154 56.287 -0.043 0.000 0.928 559 K CB -0.734 31.758 32.500 -0.013 0.000 0.716 559 K HN 0.373 nan 8.250 nan 0.000 0.446 560 H N 1.129 120.165 119.070 -0.058 0.000 2.561 560 H HA 0.112 4.656 4.556 -0.020 0.000 0.278 560 H C 0.974 176.280 175.328 -0.036 0.000 1.014 560 H CA 0.780 56.805 56.048 -0.038 0.000 1.211 560 H CB 0.105 29.846 29.762 -0.034 0.000 1.365 560 H HN 0.318 nan 8.280 nan 0.000 0.594 561 K N 0.360 120.423 120.400 -0.562 0.000 2.137 561 K HA 0.054 4.354 4.320 -0.034 0.000 0.202 561 K C 2.269 178.738 176.600 -0.218 0.000 1.052 561 K CA 0.469 56.478 56.287 -0.462 0.000 0.961 561 K CB 0.467 32.703 32.500 -0.439 0.000 0.741 561 K HN 0.153 nan 8.250 nan 0.000 0.452 562 I N 1.442 121.914 120.570 -0.163 0.000 2.163 562 I HA -0.322 3.827 4.170 -0.034 0.000 0.243 562 I C 2.437 178.557 176.117 0.005 0.000 1.085 562 I CA 1.324 62.580 61.300 -0.073 0.000 1.347 562 I CB -1.351 36.623 38.000 -0.042 0.000 1.044 562 I HN 0.205 nan 8.210 nan 0.000 0.408 563 C N 0.557 119.864 119.300 0.011 0.000 2.425 563 C HA -0.118 4.321 4.460 -0.034 0.000 0.277 563 C C 3.240 178.290 174.990 0.100 0.000 1.280 563 C CA 1.059 60.129 59.018 0.086 0.000 1.744 563 C CB -1.029 26.753 27.740 0.071 0.000 1.989 563 C HN 0.520 nan 8.230 nan 0.000 0.491 564 S N 0.642 116.357 115.700 0.024 0.000 2.382 564 S HA -0.131 4.318 4.470 -0.034 0.000 0.228 564 S C 1.799 176.418 174.600 0.032 0.000 1.027 564 S CA 1.492 59.701 58.200 0.014 0.000 0.991 564 S CB -0.269 62.907 63.200 -0.039 0.000 0.823 564 S HN 0.602 nan 8.310 nan 0.000 0.469 565 M N -0.552 119.069 119.600 0.035 0.000 2.132 565 M HA -0.090 4.370 4.480 -0.034 0.000 0.263 565 M C 2.072 178.454 176.300 0.136 0.000 1.065 565 M CA 1.429 56.769 55.300 0.067 0.000 1.122 565 M CB -0.531 32.095 32.600 0.044 0.000 1.365 565 M HN 0.330 nan 8.290 nan 0.000 0.411 566 Y N 1.883 122.196 120.300 0.022 0.000 2.145 566 Y HA -0.269 4.257 4.550 -0.040 0.000 0.286 566 Y C 1.897 177.808 175.900 0.019 0.000 1.145 566 Y CA 1.817 59.934 58.100 0.029 0.000 1.148 566 Y CB -0.495 37.971 38.460 0.010 0.000 0.981 566 Y HN 0.235 nan 8.280 nan 0.000 0.507 567 D N -0.052 120.323 120.400 -0.042 0.000 2.123 567 D HA -0.193 4.426 4.640 -0.034 0.000 0.196 567 D C 1.672 177.878 176.300 -0.156 0.000 0.992 567 D CA 1.624 55.535 54.000 -0.149 0.000 0.833 567 D CB -0.511 40.262 40.800 -0.045 0.000 0.954 567 D HN 0.376 nan 8.370 nan 0.000 0.455 568 N N -0.057 118.627 118.700 -0.027 0.000 2.453 568 N HA -0.034 4.686 4.740 -0.034 0.000 0.183 568 N C 1.683 177.298 175.510 0.175 0.000 1.041 568 N CA 0.274 53.368 53.050 0.073 0.000 0.900 568 N CB -0.109 38.443 38.487 0.108 0.000 0.961 568 N HN 0.280 nan 8.380 nan 0.000 0.443 569 L N -0.665 120.617 121.223 0.098 0.000 2.446 569 L HA 0.142 4.462 4.340 -0.034 0.000 0.219 569 L C 1.657 178.634 176.870 0.177 0.000 1.116 569 L CA 0.499 55.489 54.840 0.249 0.000 0.844 569 L CB 0.130 42.352 42.059 0.272 0.000 0.970 569 L HN 0.084 nan 8.230 nan 0.000 0.457 570 R N -0.561 119.829 120.500 -0.183 0.000 4.142 570 R HA 0.291 4.610 4.340 -0.034 0.000 0.135 570 R C 0.652 176.686 176.300 -0.443 0.000 0.823 570 R CA 0.893 56.822 56.100 -0.285 0.000 0.963 570 R CB -0.421 29.614 30.300 -0.441 0.000 1.474 570 R HN 0.078 nan 8.270 nan 0.000 0.460 571 G N 4.252 112.813 108.800 -0.399 0.000 2.643 571 G HA2 -0.283 3.656 3.960 -0.034 0.000 0.280 571 G HA3 -0.283 3.656 3.960 -0.034 0.000 0.280 571 G C 0.022 174.797 174.900 -0.208 0.000 1.120 571 G CA 0.713 45.622 45.100 -0.319 0.000 1.165 571 G HN 0.382 nan 8.290 nan 0.000 0.540 579 P HA 0.257 nan 4.420 nan 0.000 0.286 579 P C -0.477 176.825 177.300 0.003 0.000 1.261 579 P CA -0.468 62.620 63.100 -0.020 0.000 0.821 579 P CB 1.668 33.334 31.700 -0.057 0.000 1.013 580 S N 0.314 116.027 115.700 0.023 0.000 2.589 580 S HA -0.001 4.448 4.470 -0.034 0.000 0.265 580 S C 0.804 175.446 174.600 0.071 0.000 1.342 580 S CA -0.270 57.952 58.200 0.038 0.000 1.005 580 S CB 0.011 63.233 63.200 0.036 0.000 0.909 580 S HN 0.341 nan 8.310 nan 0.000 0.555 581 D N 1.694 122.142 120.400 0.079 0.000 2.371 581 D HA -0.020 4.599 4.640 -0.034 0.000 0.221 581 D C 1.132 177.535 176.300 0.172 0.000 0.986 581 D CA 0.484 54.567 54.000 0.138 0.000 0.899 581 D CB -0.214 40.663 40.800 0.129 0.000 0.902 581 D HN 0.499 nan 8.370 nan 0.000 0.530 582 D N 0.048 120.519 120.400 0.118 0.000 2.103 582 D HA -0.207 4.412 4.640 -0.034 0.000 0.190 582 D C 1.852 178.232 176.300 0.133 0.000 0.997 582 D CA 1.148 55.206 54.000 0.097 0.000 0.833 582 D CB -0.679 40.159 40.800 0.063 0.000 0.961 582 D HN 0.376 nan 8.370 nan 0.000 0.447 583 H N -0.765 118.351 119.070 0.076 0.000 2.289 583 H HA -0.201 4.335 4.556 -0.033 0.000 0.294 583 H C 1.968 177.367 175.328 0.118 0.000 1.095 583 H CA 2.076 58.171 56.048 0.077 0.000 1.256 583 H CB -0.343 29.457 29.762 0.064 0.000 1.359 583 H HN 0.112 nan 8.280 nan 0.000 0.487 584 F N -0.119 119.938 119.950 0.178 0.000 2.163 584 F HA -0.124 4.382 4.527 -0.035 0.000 0.297 584 F C 2.259 178.115 175.800 0.094 0.000 1.094 584 F CA 1.181 59.257 58.000 0.127 0.000 1.290 584 F CB -0.618 38.447 39.000 0.107 0.000 1.017 584 F HN 0.034 nan 8.300 nan 0.000 0.483 585 V N 0.635 120.602 119.914 0.088 0.000 2.295 585 V HA -0.344 3.755 4.120 -0.034 0.000 0.246 585 V C 2.328 178.405 176.094 -0.028 0.000 1.049 585 V CA 2.292 64.609 62.300 0.028 0.000 1.024 585 V CB -0.946 30.991 31.823 0.190 0.000 0.648 585 V HN 0.385 nan 8.190 nan 0.000 0.447 586 Q N -0.399 119.396 119.800 -0.009 0.000 2.077 586 Q HA -0.217 4.102 4.340 -0.034 0.000 0.206 586 Q C 2.257 178.194 176.000 -0.105 0.000 0.989 586 Q CA 2.108 57.889 55.803 -0.036 0.000 0.853 586 Q CB -0.333 28.369 28.738 -0.060 0.000 0.907 586 Q HN 0.589 nan 8.270 nan 0.000 0.418 587 I N 0.167 120.640 120.570 -0.162 0.000 2.208 587 I HA -0.246 3.904 4.170 -0.034 0.000 0.245 587 I C 1.871 177.854 176.117 -0.223 0.000 1.097 587 I CA 0.827 62.020 61.300 -0.179 0.000 1.363 587 I CB -0.206 37.693 38.000 -0.168 0.000 1.051 587 I HN 0.315 nan 8.210 nan 0.000 0.413 588 M N -0.575 118.822 119.600 -0.338 0.000 2.682 588 M HA -0.040 4.420 4.480 -0.034 0.000 0.235 588 M C 1.698 177.883 176.300 -0.193 0.000 1.114 588 M CA 0.676 55.783 55.300 -0.321 0.000 1.053 588 M CB -0.991 31.328 32.600 -0.469 0.000 1.599 588 M HN 0.379 nan 8.290 nan 0.000 0.520 589 C N -0.482 118.727 119.300 -0.152 0.000 2.700 589 C HA 0.292 4.731 4.460 -0.034 0.000 0.297 589 C C 1.451 176.371 174.990 -0.116 0.000 1.293 589 C CA -0.505 58.431 59.018 -0.137 0.000 1.756 589 C CB 0.095 27.774 27.740 -0.102 0.000 2.210 589 C HN 0.270 nan 8.230 nan 0.000 0.553 590 I N 1.885 122.393 120.570 -0.103 0.000 2.441 590 I HA 0.108 4.257 4.170 -0.034 0.000 0.287 590 I C 1.779 177.845 176.117 -0.086 0.000 1.049 590 I CA -0.011 61.237 61.300 -0.087 0.000 1.381 590 I CB 0.451 38.404 38.000 -0.078 0.000 1.409 590 I HN 0.266 nan 8.210 nan 0.000 0.523 591 R N 5.838 126.292 120.500 -0.077 0.000 2.112 591 R HA -0.250 4.070 4.340 -0.034 0.000 0.242 591 R C 2.017 178.281 176.300 -0.061 0.000 1.137 591 R CA 2.376 58.434 56.100 -0.071 0.000 0.944 591 R CB -0.138 30.125 30.300 -0.061 0.000 0.857 591 R HN 0.663 nan 8.270 nan 0.000 0.435 592 K N -0.541 119.823 120.400 -0.061 0.000 2.147 592 K HA -0.100 4.199 4.320 -0.034 0.000 0.205 592 K C 1.968 178.560 176.600 -0.013 0.000 1.049 592 K CA 1.664 57.923 56.287 -0.047 0.000 0.936 592 K CB -0.442 32.001 32.500 -0.096 0.000 0.722 592 K HN 0.339 nan 8.250 nan 0.000 0.446 593 G N 1.499 110.275 108.800 -0.040 0.000 2.491 593 G HA2 -0.294 3.646 3.960 -0.034 0.000 0.218 593 G HA3 -0.294 3.646 3.960 -0.034 0.000 0.218 593 G C 1.220 176.094 174.900 -0.042 0.000 1.180 593 G CA 1.222 46.298 45.100 -0.040 0.000 0.774 593 G HN 0.357 nan 8.290 nan 0.000 0.562 594 K N -0.201 120.154 120.400 -0.075 0.000 2.026 594 K HA -0.005 4.294 4.320 -0.034 0.000 0.208 594 K C 2.706 179.273 176.600 -0.055 0.000 1.048 594 K CA 0.874 57.109 56.287 -0.087 0.000 0.929 594 K CB -0.164 32.263 32.500 -0.121 0.000 0.713 594 K HN -0.034 nan 8.250 nan 0.000 0.439 595 R N 0.891 121.373 120.500 -0.029 0.000 2.105 595 R HA -0.087 4.232 4.340 -0.034 0.000 0.239 595 R C 2.172 178.498 176.300 0.043 0.000 1.135 595 R CA 1.334 57.435 56.100 0.001 0.000 0.967 595 R CB -0.593 29.722 30.300 0.025 0.000 0.861 595 R HN 0.386 nan 8.270 nan 0.000 0.442 596 M N 0.166 119.816 119.600 0.085 0.000 2.077 596 M HA -0.148 4.311 4.480 -0.034 0.000 0.261 596 M C 1.944 178.284 176.300 0.067 0.000 1.070 596 M CA 1.655 57.029 55.300 0.122 0.000 1.125 596 M CB -0.056 32.660 32.600 0.194 0.000 1.339 596 M HN -0.106 nan 8.290 nan 0.000 0.409 597 V N 1.298 121.246 119.914 0.057 0.000 2.380 597 V HA -0.287 3.812 4.120 -0.034 0.000 0.251 597 V C 2.692 178.790 176.094 0.007 0.000 1.063 597 V CA 1.941 64.286 62.300 0.075 0.000 1.055 597 V CB -1.621 30.268 31.823 0.111 0.000 0.657 597 V HN 0.686 nan 8.190 nan 0.000 0.455 598 A N -0.287 122.502 122.820 -0.051 0.000 2.024 598 A HA -0.217 4.083 4.320 -0.034 0.000 0.220 598 A C 2.363 179.904 177.584 -0.072 0.000 1.164 598 A CA 1.847 53.813 52.037 -0.118 0.000 0.643 598 A CB -0.402 18.528 19.000 -0.117 0.000 0.806 598 A HN 0.570 nan 8.150 nan 0.000 0.451 599 R N -1.064 119.432 120.500 -0.008 0.000 2.237 599 R HA 0.310 4.629 4.340 -0.034 0.000 0.195 599 R C 1.612 177.985 176.300 0.122 0.000 0.956 599 R CA 0.572 56.690 56.100 0.029 0.000 1.029 599 R CB -0.076 30.248 30.300 0.040 0.000 0.972 599 R HN 0.540 nan 8.270 nan 0.000 0.493 600 I N 0.579 121.227 120.570 0.131 0.000 2.500 600 I HA -0.180 3.970 4.170 -0.034 0.000 0.252 600 I C 1.859 178.087 176.117 0.186 0.000 1.142 600 I CA 0.806 62.246 61.300 0.233 0.000 1.451 600 I CB -0.146 37.952 38.000 0.163 0.000 1.093 600 I HN 0.105 nan 8.210 nan 0.000 0.430 601 L N 1.603 122.860 121.223 0.058 0.000 1.997 601 L HA -0.188 4.132 4.340 -0.034 0.000 0.216 601 L C -0.184 176.661 176.870 -0.042 0.000 1.074 601 L CA 1.964 56.810 54.840 0.010 0.000 0.763 601 L CB -1.935 40.078 42.059 -0.076 0.000 0.890 601 L HN 0.229 nan 8.230 nan 0.000 0.434 602 P HA -0.163 nan 4.420 nan 0.000 0.225 602 P C 1.252 178.367 177.300 -0.309 0.000 1.148 602 P CA 1.429 64.369 63.100 -0.268 0.000 0.779 602 P CB -0.069 31.393 31.700 -0.398 0.000 0.780 603 F N -0.621 119.307 119.950 -0.038 0.000 2.664 603 F HA 0.121 4.628 4.527 -0.033 0.000 0.296 603 F C 1.644 177.407 175.800 -0.062 0.000 1.125 603 F CA 0.140 58.112 58.000 -0.046 0.000 1.444 603 F CB -0.643 38.332 39.000 -0.041 0.000 1.114 603 F HN -0.229 nan 8.300 nan 0.000 0.576 604 L N 0.145 121.418 121.223 0.082 0.000 2.418 604 L HA 0.238 4.557 4.340 -0.034 0.000 0.265 604 L C 1.015 177.839 176.870 -0.077 0.000 1.143 604 L CA -0.778 54.054 54.840 -0.013 0.000 0.809 604 L CB 0.634 42.676 42.059 -0.028 0.000 1.124 604 L HN 0.027 nan 8.230 nan 0.000 0.456 605 S N -0.065 115.560 115.700 -0.125 0.000 2.608 605 S HA 0.055 4.505 4.470 -0.034 0.000 0.261 605 S C 1.061 175.580 174.600 -0.135 0.000 1.314 605 S CA -0.320 57.802 58.200 -0.129 0.000 0.992 605 S CB 1.092 64.213 63.200 -0.131 0.000 0.935 605 S HN 0.650 nan 8.310 nan 0.000 0.564 606 T N 1.691 116.171 114.554 -0.123 0.000 2.720 606 T HA -0.115 4.214 4.350 -0.034 0.000 0.268 606 T C 1.561 176.218 174.700 -0.070 0.000 1.037 606 T CA 2.145 64.189 62.100 -0.095 0.000 1.144 606 T CB -0.593 68.238 68.868 -0.062 0.000 0.864 606 T HN 0.761 nan 8.240 nan 0.000 0.444 607 E N 1.228 121.376 120.200 -0.087 0.000 2.051 607 E HA -0.105 4.224 4.350 -0.034 0.000 0.192 607 E C 2.472 178.996 176.600 -0.126 0.000 0.991 607 E CA 1.016 57.366 56.400 -0.084 0.000 0.799 607 E CB -0.246 29.401 29.700 -0.089 0.000 0.748 607 E HN 0.543 nan 8.360 nan 0.000 0.449 608 Q N -0.008 119.637 119.800 -0.259 0.000 2.061 608 Q HA -0.139 4.181 4.340 -0.034 0.000 0.204 608 Q C 2.235 178.159 176.000 -0.128 0.000 0.984 608 Q CA 1.524 57.042 55.803 -0.474 0.000 0.846 608 Q CB -0.249 27.994 28.738 -0.825 0.000 0.902 608 Q HN 0.322 nan 8.270 nan 0.000 0.421 609 A N 0.873 123.656 122.820 -0.060 0.000 1.930 609 A HA -0.052 4.247 4.320 -0.034 0.000 0.217 609 A C 2.269 179.907 177.584 0.089 0.000 1.175 609 A CA 1.392 53.469 52.037 0.066 0.000 0.627 609 A CB -0.671 18.368 19.000 0.065 0.000 0.815 609 A HN 0.392 nan 8.150 nan 0.000 0.443 610 A N 0.118 122.953 122.820 0.025 0.000 1.933 610 A HA -0.189 4.110 4.320 -0.034 0.000 0.218 610 A C 1.872 179.455 177.584 -0.002 0.000 1.175 610 A CA 2.103 54.144 52.037 0.006 0.000 0.628 610 A CB -0.593 18.402 19.000 -0.008 0.000 0.814 610 A HN 0.518 nan 8.150 nan 0.000 0.444 611 D N 0.061 120.471 120.400 0.017 0.000 2.117 611 D HA -0.151 4.469 4.640 -0.034 0.000 0.197 611 D C 1.722 177.995 176.300 -0.045 0.000 0.987 611 D CA 1.274 55.285 54.000 0.018 0.000 0.829 611 D CB -0.170 40.699 40.800 0.114 0.000 0.961 611 D HN 0.278 nan 8.370 nan 0.000 0.460 612 I N 0.481 121.049 120.570 -0.003 0.000 2.226 612 I HA -0.181 3.968 4.170 -0.034 0.000 0.245 612 I C 2.414 178.544 176.117 0.021 0.000 1.100 612 I CA 0.627 61.878 61.300 -0.082 0.000 1.374 612 I CB -1.144 36.942 38.000 0.144 0.000 1.057 612 I HN 0.194 nan 8.210 nan 0.000 0.413 613 L N 0.177 121.413 121.223 0.022 0.000 2.056 613 L HA -0.111 4.208 4.340 -0.034 0.000 0.207 613 L C 2.410 179.187 176.870 -0.155 0.000 1.078 613 L CA 1.688 56.379 54.840 -0.248 0.000 0.749 613 L CB -0.553 41.238 42.059 -0.446 0.000 0.901 613 L HN 0.047 nan 8.230 nan 0.000 0.433 614 M N -1.007 118.538 119.600 -0.090 0.000 2.086 614 M HA -0.174 4.285 4.480 -0.034 0.000 0.261 614 M C 2.145 178.431 176.300 -0.022 0.000 1.067 614 M CA 2.068 57.336 55.300 -0.053 0.000 1.116 614 M CB -1.453 31.125 32.600 -0.037 0.000 1.348 614 M HN 0.272 nan 8.290 nan 0.000 0.407 615 T N 0.083 114.607 114.554 -0.049 0.000 2.867 615 T HA -0.085 4.244 4.350 -0.034 0.000 0.268 615 T C 1.768 176.559 174.700 0.152 0.000 1.057 615 T CA 1.668 63.756 62.100 -0.019 0.000 1.136 615 T CB -0.242 68.481 68.868 -0.242 0.000 0.874 615 T HN 0.408 nan 8.240 nan 0.000 0.466 616 T N 2.003 116.674 114.554 0.195 0.000 2.701 616 T HA 0.014 4.343 4.350 -0.034 0.000 0.263 616 T C 2.444 177.273 174.700 0.215 0.000 1.040 616 T CA 1.150 63.451 62.100 0.334 0.000 1.147 616 T CB -0.498 68.594 68.868 0.374 0.000 0.865 616 T HN 0.422 nan 8.240 nan 0.000 0.426 617 A N 1.480 124.364 122.820 0.106 0.000 1.969 617 A HA -0.050 4.249 4.320 -0.034 0.000 0.218 617 A C 2.277 179.910 177.584 0.082 0.000 1.169 617 A CA 1.500 53.580 52.037 0.071 0.000 0.635 617 A CB -0.567 18.431 19.000 -0.004 0.000 0.810 617 A HN 0.390 nan 8.150 nan 0.000 0.445 618 R N 0.062 120.611 120.500 0.081 0.000 2.127 618 R HA -0.087 4.232 4.340 -0.034 0.000 0.238 618 R C 0.394 176.758 176.300 0.107 0.000 1.134 618 R CA 1.668 57.815 56.100 0.078 0.000 0.975 618 R CB -0.157 30.183 30.300 0.066 0.000 0.865 618 R HN 0.601 nan 8.270 nan 0.000 0.447 619 N N 0.418 119.211 118.700 0.156 0.000 2.282 619 N HA -0.024 4.695 4.740 -0.034 0.000 0.240 619 N C 0.761 176.402 175.510 0.219 0.000 1.182 619 N CA -0.118 53.048 53.050 0.194 0.000 0.874 619 N CB 0.813 39.442 38.487 0.237 0.000 1.126 619 N HN 0.100 nan 8.380 nan 0.000 0.516 620 L N 2.704 124.034 121.223 0.179 0.000 2.046 620 L HA 0.021 4.340 4.340 -0.034 0.000 0.208 620 L C -0.897 176.061 176.870 0.146 0.000 1.077 620 L CA 2.109 57.054 54.840 0.175 0.000 0.747 620 L CB -1.123 41.033 42.059 0.162 0.000 0.896 620 L HN -0.027 nan 8.230 nan 0.000 0.432 621 P HA -0.243 nan 4.420 nan 0.000 0.216 621 P C 1.678 179.066 177.300 0.146 0.000 1.153 621 P CA 1.644 64.812 63.100 0.113 0.000 0.858 621 P CB -0.255 31.509 31.700 0.107 0.000 0.789 622 F N -0.387 119.587 119.950 0.040 0.000 2.293 622 F HA -0.010 4.496 4.527 -0.035 0.000 0.297 622 F C 1.881 177.697 175.800 0.026 0.000 1.089 622 F CA 1.031 59.049 58.000 0.030 0.000 1.377 622 F CB -0.696 38.322 39.000 0.031 0.000 1.051 622 F HN -0.255 nan 8.300 nan 0.000 0.511 623 L N -0.181 121.029 121.223 -0.022 0.000 2.217 623 L HA -0.158 4.162 4.340 -0.034 0.000 0.211 623 L C 2.278 179.071 176.870 -0.127 0.000 1.107 623 L CA 0.890 55.659 54.840 -0.118 0.000 0.783 623 L CB -0.527 41.551 42.059 0.031 0.000 0.919 623 L HN 0.166 nan 8.230 nan 0.000 0.442 624 I N -0.242 120.297 120.570 -0.050 0.000 2.315 624 I HA -0.255 3.895 4.170 -0.034 0.000 0.248 624 I C 2.379 178.443 176.117 -0.088 0.000 1.117 624 I CA 1.178 62.459 61.300 -0.032 0.000 1.404 624 I CB -0.237 37.776 38.000 0.023 0.000 1.071 624 I HN 0.196 nan 8.210 nan 0.000 0.419 625 K N 0.917 121.233 120.400 -0.140 0.000 2.026 625 K HA -0.124 4.176 4.320 -0.034 0.000 0.208 625 K C 1.931 178.408 176.600 -0.207 0.000 1.048 625 K CA 1.069 57.263 56.287 -0.155 0.000 0.929 625 K CB -0.072 32.334 32.500 -0.156 0.000 0.713 625 K HN 0.073 nan 8.250 nan 0.000 0.439 626 K N 0.909 121.104 120.400 -0.341 0.000 2.504 626 K HA -0.089 4.210 4.320 -0.034 0.000 0.195 626 K C 0.630 177.121 176.600 -0.182 0.000 1.036 626 K CA 0.927 57.039 56.287 -0.292 0.000 0.984 626 K CB 0.072 32.324 32.500 -0.413 0.000 0.788 626 K HN 0.150 nan 8.250 nan 0.000 0.488 627 D N -0.115 120.194 120.400 -0.152 0.000 2.424 627 D HA 0.178 4.798 4.640 -0.034 0.000 0.220 627 D C 1.244 177.500 176.300 -0.072 0.000 1.150 627 D CA 0.063 54.000 54.000 -0.104 0.000 0.831 627 D CB 0.391 41.134 40.800 -0.095 0.000 0.981 627 D HN 0.044 nan 8.370 nan 0.000 0.500 628 A N -0.050 122.726 122.820 -0.073 0.000 1.877 628 A HA -0.224 4.075 4.320 -0.034 0.000 0.216 628 A C 2.011 179.572 177.584 -0.040 0.000 1.186 628 A CA 1.443 53.450 52.037 -0.049 0.000 0.620 628 A CB -0.268 18.703 19.000 -0.048 0.000 0.822 628 A HN 0.236 nan 8.150 nan 0.000 0.443 629 Q N -0.244 119.528 119.800 -0.046 0.000 2.061 629 Q HA -0.026 4.293 4.340 -0.034 0.000 0.195 629 Q C 1.725 177.702 176.000 -0.037 0.000 0.967 629 Q CA 1.471 57.251 55.803 -0.037 0.000 0.829 629 Q CB -0.194 28.521 28.738 -0.038 0.000 0.900 629 Q HN 0.595 nan 8.270 nan 0.000 0.450 630 D N 0.826 121.198 120.400 -0.047 0.000 2.097 630 D HA -0.107 4.512 4.640 -0.034 0.000 0.197 630 D C -0.257 176.018 176.300 -0.041 0.000 0.984 630 D CA 0.781 54.753 54.000 -0.046 0.000 0.826 630 D CB 0.051 40.816 40.800 -0.058 0.000 0.973 630 D HN 0.272 nan 8.370 nan 0.000 0.460 631 E N -0.495 119.678 120.200 -0.045 0.000 2.230 631 E HA -0.163 4.166 4.350 -0.034 0.000 0.206 631 E C 0.593 177.168 176.600 -0.042 0.000 1.309 631 E CA 0.012 56.391 56.400 -0.035 0.000 0.697 631 E CB -1.266 28.424 29.700 -0.017 0.000 1.146 631 E HN 0.235 nan 8.360 nan 0.000 0.363 632 V N -3.298 116.575 119.914 -0.068 0.000 3.528 632 V HA 0.118 4.217 4.120 -0.034 0.000 0.294 632 V C 1.884 177.897 176.094 -0.134 0.000 1.404 632 V CA 0.059 62.312 62.300 -0.079 0.000 1.065 632 V CB -0.058 31.720 31.823 -0.074 0.000 0.904 632 V HN 0.324 nan 8.190 nan 0.000 0.435 633 L N 0.443 121.560 121.223 -0.176 0.000 2.043 633 L HA -0.069 4.251 4.340 -0.034 0.000 0.212 633 L C -0.041 176.561 176.870 -0.447 0.000 1.075 633 L CA 2.018 56.629 54.840 -0.382 0.000 0.752 633 L CB -1.649 40.192 42.059 -0.363 0.000 0.891 633 L HN 0.366 nan 8.230 nan 0.000 0.432 634 P HA -0.160 nan 4.420 nan 0.000 0.224 634 P C 1.489 178.804 177.300 0.025 0.000 1.142 634 P CA 1.136 64.278 63.100 0.070 0.000 0.778 634 P CB -0.427 31.326 31.700 0.088 0.000 0.764 635 C N -3.658 115.598 119.300 -0.073 0.000 2.576 635 C HA 0.208 4.648 4.460 -0.034 0.000 0.267 635 C C 2.034 176.962 174.990 -0.102 0.000 1.364 635 C CA -0.242 58.740 59.018 -0.060 0.000 1.723 635 C CB -2.079 25.623 27.740 -0.063 0.000 1.778 635 C HN 0.091 nan 8.230 nan 0.000 0.572 636 L N -0.181 120.939 121.223 -0.171 0.000 2.554 636 L HA 0.152 4.472 4.340 -0.034 0.000 0.225 636 L C 2.458 179.342 176.870 0.023 0.000 1.104 636 L CA 0.105 54.792 54.840 -0.256 0.000 0.866 636 L CB -0.399 41.405 42.059 -0.425 0.000 1.047 636 L HN 0.294 nan 8.230 nan 0.000 0.468 637 L N -0.437 120.967 121.223 0.301 0.000 1.989 637 L HA -0.221 4.099 4.340 -0.034 0.000 0.211 637 L C 2.669 179.664 176.870 0.209 0.000 1.071 637 L CA 2.097 57.185 54.840 0.414 0.000 0.749 637 L CB -0.646 41.617 42.059 0.340 0.000 0.890 637 L HN 0.186 nan 8.230 nan 0.000 0.431 638 S N -0.577 115.188 115.700 0.107 0.000 2.353 638 S HA -0.090 4.359 4.470 -0.034 0.000 0.222 638 S C -0.222 174.405 174.600 0.046 0.000 1.035 638 S CA 1.737 59.980 58.200 0.071 0.000 1.025 638 S CB -1.187 62.037 63.200 0.039 0.000 0.902 638 S HN 0.366 nan 8.310 nan 0.000 0.440 639 P HA -0.045 nan 4.420 nan 0.000 0.215 639 P C 0.920 178.224 177.300 0.007 0.000 1.153 639 P CA 1.043 64.087 63.100 -0.092 0.000 0.853 639 P CB -0.149 31.392 31.700 -0.266 0.000 0.788 640 F N -0.217 119.787 119.950 0.089 0.000 2.234 640 F HA -0.085 4.420 4.527 -0.036 0.000 0.299 640 F C 2.414 178.214 175.800 0.000 0.000 1.087 640 F CA 0.876 58.918 58.000 0.070 0.000 1.340 640 F CB -1.529 37.548 39.000 0.128 0.000 1.031 640 F HN -0.114 nan 8.300 nan 0.000 0.500 641 S N 0.596 116.403 115.700 0.178 0.000 2.353 641 S HA -0.194 4.256 4.470 -0.034 0.000 0.222 641 S C 2.227 176.787 174.600 -0.067 0.000 1.035 641 S CA 1.365 59.579 58.200 0.023 0.000 1.025 641 S CB -0.686 62.567 63.200 0.087 0.000 0.902 641 S HN 0.295 nan 8.310 nan 0.000 0.440 642 L N 0.841 122.133 121.223 0.115 0.000 2.083 642 L HA -0.083 4.236 4.340 -0.034 0.000 0.209 642 L C 2.369 179.393 176.870 0.258 0.000 1.083 642 L CA 0.606 55.593 54.840 0.244 0.000 0.752 642 L CB -0.562 41.624 42.059 0.212 0.000 0.899 642 L HN 0.262 nan 8.230 nan 0.000 0.433 643 L N -0.015 121.321 121.223 0.190 0.000 2.079 643 L HA -0.198 4.122 4.340 -0.034 0.000 0.210 643 L C 2.222 179.181 176.870 0.148 0.000 1.081 643 L CA 1.734 56.703 54.840 0.216 0.000 0.752 643 L CB -0.460 41.722 42.059 0.205 0.000 0.896 643 L HN 0.146 nan 8.230 nan 0.000 0.433 644 L N -1.558 119.623 121.223 -0.069 0.000 2.362 644 L HA -0.194 4.125 4.340 -0.034 0.000 0.219 644 L C 1.741 178.479 176.870 -0.219 0.000 1.134 644 L CA 0.729 55.450 54.840 -0.199 0.000 0.807 644 L CB -0.679 41.176 42.059 -0.339 0.000 0.927 644 L HN 0.319 nan 8.230 nan 0.000 0.447 645 Y N -1.847 118.450 120.300 -0.005 0.000 2.529 645 Y HA 0.002 4.531 4.550 -0.035 0.000 0.290 645 Y C 2.136 177.855 175.900 -0.303 0.000 1.177 645 Y CA 0.173 58.175 58.100 -0.163 0.000 1.305 645 Y CB -0.449 37.876 38.460 -0.225 0.000 1.047 645 Y HN 0.241 nan 8.280 nan 0.000 0.522 646 H N -1.217 117.910 119.070 0.095 0.000 2.652 646 H HA 0.315 4.852 4.556 -0.032 0.000 0.274 646 H C 0.015 175.354 175.328 0.017 0.000 1.021 646 H CA 0.077 56.157 56.048 0.053 0.000 1.187 646 H CB 0.889 30.676 29.762 0.041 0.000 1.505 646 H HN 0.142 nan 8.280 nan 0.000 0.530 647 L N 3.742 125.018 121.223 0.088 0.000 2.307 647 L HA 0.319 4.638 4.340 -0.034 0.000 0.282 647 L C -1.959 174.907 176.870 -0.007 0.000 1.051 647 L CA -1.849 53.010 54.840 0.030 0.000 0.804 647 L CB 1.530 43.590 42.059 0.002 0.000 1.197 647 L HN -0.039 nan 8.230 nan 0.000 0.431 648 P HA 0.147 nan 4.420 nan 0.000 0.293 648 P C 0.462 177.717 177.300 -0.077 0.000 1.304 648 P CA -0.541 62.534 63.100 -0.043 0.000 0.767 648 P CB 1.104 32.785 31.700 -0.031 0.000 1.247 649 S N -0.644 114.991 115.700 -0.109 0.000 2.359 649 S HA -0.131 4.318 4.470 -0.034 0.000 0.224 649 S C 1.827 176.345 174.600 -0.136 0.000 1.035 649 S CA 2.121 60.214 58.200 -0.179 0.000 1.018 649 S CB -1.323 61.748 63.200 -0.215 0.000 0.876 649 S HN 0.354 nan 8.310 nan 0.000 0.448 650 V N 0.038 119.905 119.914 -0.078 0.000 2.332 650 V HA -0.095 4.005 4.120 -0.034 0.000 0.248 650 V C 2.274 178.356 176.094 -0.019 0.000 1.055 650 V CA 2.313 64.592 62.300 -0.035 0.000 1.038 650 V CB -1.514 30.298 31.823 -0.019 0.000 0.651 650 V HN 0.429 nan 8.190 nan 0.000 0.450 651 S N 0.740 116.424 115.700 -0.027 0.000 2.368 651 S HA -0.034 4.416 4.470 -0.034 0.000 0.225 651 S C 1.955 176.545 174.600 -0.018 0.000 1.030 651 S CA 1.796 59.984 58.200 -0.019 0.000 0.999 651 S CB -0.401 62.787 63.200 -0.020 0.000 0.844 651 S HN 0.530 nan 8.310 nan 0.000 0.459 652 I N 1.967 122.517 120.570 -0.034 0.000 2.226 652 I HA -0.138 4.012 4.170 -0.034 0.000 0.245 652 I C 2.397 178.550 176.117 0.061 0.000 1.100 652 I CA 1.470 62.761 61.300 -0.016 0.000 1.374 652 I CB -2.127 35.835 38.000 -0.063 0.000 1.057 652 I HN 0.269 nan 8.210 nan 0.000 0.413 653 T N 0.779 115.380 114.554 0.078 0.000 2.746 653 T HA -0.122 4.207 4.350 -0.034 0.000 0.267 653 T C 2.173 176.940 174.700 0.112 0.000 1.039 653 T CA 1.783 63.999 62.100 0.193 0.000 1.142 653 T CB -0.175 68.812 68.868 0.198 0.000 0.866 653 T HN 0.286 nan 8.240 nan 0.000 0.444 654 S N 1.412 117.146 115.700 0.058 0.000 2.368 654 S HA -0.000 4.449 4.470 -0.034 0.000 0.225 654 S C 2.044 176.656 174.600 0.021 0.000 1.030 654 S CA 0.911 59.132 58.200 0.034 0.000 0.999 654 S CB -0.505 62.705 63.200 0.016 0.000 0.844 654 S HN 0.343 nan 8.310 nan 0.000 0.459 655 L N 0.907 122.135 121.223 0.008 0.000 2.017 655 L HA -0.119 4.201 4.340 -0.034 0.000 0.208 655 L C 2.343 179.210 176.870 -0.006 0.000 1.073 655 L CA 1.181 56.010 54.840 -0.018 0.000 0.745 655 L CB -0.563 41.466 42.059 -0.049 0.000 0.894 655 L HN 0.272 nan 8.230 nan 0.000 0.432 656 L N -0.459 120.780 121.223 0.027 0.000 2.056 656 L HA -0.208 4.112 4.340 -0.034 0.000 0.207 656 L C 2.873 179.754 176.870 0.018 0.000 1.078 656 L CA 1.249 56.104 54.840 0.026 0.000 0.749 656 L CB -0.487 41.613 42.059 0.068 0.000 0.901 656 L HN 0.294 nan 8.230 nan 0.000 0.433 657 R N 0.017 120.539 120.500 0.036 0.000 2.105 657 R HA -0.258 4.061 4.340 -0.034 0.000 0.239 657 R C 2.232 178.544 176.300 0.020 0.000 1.135 657 R CA 1.828 57.945 56.100 0.028 0.000 0.967 657 R CB -0.141 30.184 30.300 0.042 0.000 0.861 657 R HN 0.251 nan 8.270 nan 0.000 0.442 658 Q N 0.617 120.427 119.800 0.017 0.000 2.083 658 Q HA -0.097 4.222 4.340 -0.034 0.000 0.198 658 Q C 1.993 178.003 176.000 0.017 0.000 0.969 658 Q CA 1.330 57.142 55.803 0.015 0.000 0.838 658 Q CB -0.299 28.444 28.738 0.008 0.000 0.900 658 Q HN 0.389 nan 8.270 nan 0.000 0.436 659 L N -0.168 121.059 121.223 0.006 0.000 2.042 659 L HA -0.056 4.263 4.340 -0.034 0.000 0.210 659 L C 1.833 178.712 176.870 0.015 0.000 1.076 659 L CA 1.867 56.709 54.840 0.005 0.000 0.749 659 L CB -0.307 41.739 42.059 -0.021 0.000 0.893 659 L HN 0.343 nan 8.230 nan 0.000 0.432 660 M N -0.964 118.644 119.600 0.013 0.000 2.618 660 M HA 0.020 4.479 4.480 -0.034 0.000 0.240 660 M C 0.887 177.209 176.300 0.036 0.000 1.123 660 M CA 0.618 55.931 55.300 0.022 0.000 1.060 660 M CB -0.156 32.449 32.600 0.008 0.000 1.535 660 M HN 0.477 nan 8.290 nan 0.000 0.507 661 N N 0.414 119.134 118.700 0.034 0.000 2.984 661 N HA -0.141 4.578 4.740 -0.034 0.000 0.227 661 N C -0.535 174.992 175.510 0.029 0.000 0.903 661 N CA 0.638 53.711 53.050 0.038 0.000 0.995 661 N CB -1.284 37.235 38.487 0.055 0.000 1.065 661 N HN 0.338 nan 8.380 nan 0.000 0.585 662 L N 0.640 121.877 121.223 0.023 0.000 2.467 662 L HA 0.182 4.501 4.340 -0.034 0.000 0.270 662 L C -0.802 176.079 176.870 0.018 0.000 1.205 662 L CA -1.260 53.590 54.840 0.017 0.000 0.828 662 L CB 0.023 42.090 42.059 0.013 0.000 1.101 662 L HN -0.084 nan 8.230 nan 0.000 0.479 663 P HA -0.056 nan 4.420 nan 0.000 0.219 663 P C 0.701 178.006 177.300 0.009 0.000 1.150 663 P CA 0.586 63.693 63.100 0.011 0.000 0.814 663 P CB 0.112 31.819 31.700 0.011 0.000 0.787 664 G N -0.080 108.727 108.800 0.012 0.000 2.664 664 G HA2 0.153 4.093 3.960 -0.034 0.000 0.242 664 G HA3 0.153 4.093 3.960 -0.034 0.000 0.242 664 G C 0.379 175.287 174.900 0.012 0.000 1.225 664 G CA -0.162 44.945 45.100 0.011 0.000 0.849 664 G HN 0.163 nan 8.290 nan 0.000 0.581 675 H N 1.219 120.292 119.070 0.004 0.000 2.961 675 H HA 0.515 5.050 4.556 -0.035 0.000 0.371 675 H C 0.009 175.340 175.328 0.005 0.000 1.190 675 H CA -0.886 55.164 56.048 0.004 0.000 1.138 675 H CB 2.233 32.001 29.762 0.010 0.000 1.816 675 H HN 0.368 nan 8.280 nan 0.000 0.551 676 L N 0.184 121.469 121.223 0.103 0.000 3.259 676 L HA 0.364 4.683 4.340 -0.034 0.000 0.292 676 L C 1.257 178.051 176.870 -0.128 0.000 1.219 676 L CA -0.248 54.578 54.840 -0.023 0.000 1.035 676 L CB 0.317 42.379 42.059 0.005 0.000 1.424 676 L HN 0.474 nan 8.230 nan 0.000 0.603 677 T N 1.176 115.540 114.554 -0.316 0.000 2.649 677 T HA -0.298 4.032 4.350 -0.034 0.000 0.268 677 T C 2.058 176.663 174.700 -0.158 0.000 1.036 677 T CA 2.520 64.465 62.100 -0.259 0.000 1.157 677 T CB -0.286 68.325 68.868 -0.428 0.000 0.861 677 T HN 0.587 nan 8.240 nan 0.000 0.445 678 A N 0.516 123.238 122.820 -0.164 0.000 1.978 678 A HA -0.047 4.253 4.320 -0.034 0.000 0.220 678 A C 2.575 180.138 177.584 -0.035 0.000 1.170 678 A CA 1.368 53.359 52.037 -0.076 0.000 0.636 678 A CB -0.822 18.146 19.000 -0.053 0.000 0.810 678 A HN 0.400 nan 8.150 nan 0.000 0.448 679 V N -0.171 119.720 119.914 -0.039 0.000 2.323 679 V HA -0.187 3.912 4.120 -0.034 0.000 0.244 679 V C 2.463 178.545 176.094 -0.019 0.000 1.041 679 V CA 1.759 64.049 62.300 -0.015 0.000 1.025 679 V CB -0.612 31.198 31.823 -0.021 0.000 0.656 679 V HN 0.578 nan 8.190 nan 0.000 0.451 680 L N -0.476 120.729 121.223 -0.030 0.000 2.217 680 L HA -0.119 4.201 4.340 -0.034 0.000 0.211 680 L C 1.988 178.849 176.870 -0.016 0.000 1.107 680 L CA 1.129 55.955 54.840 -0.024 0.000 0.783 680 L CB -0.405 41.636 42.059 -0.029 0.000 0.919 680 L HN 0.380 nan 8.230 nan 0.000 0.442 681 Q N 0.134 119.924 119.800 -0.018 0.000 2.239 681 Q HA 0.098 4.417 4.340 -0.034 0.000 0.219 681 Q C -0.094 175.909 176.000 0.006 0.000 0.901 681 Q CA -0.058 55.740 55.803 -0.009 0.000 0.949 681 Q CB -0.044 28.684 28.738 -0.017 0.000 1.038 681 Q HN 0.326 nan 8.270 nan 0.000 0.458 682 N N 0.156 118.866 118.700 0.017 0.000 2.336 682 N HA 0.111 4.830 4.740 -0.034 0.000 0.290 682 N C 0.029 175.574 175.510 0.058 0.000 1.058 682 N CA -0.200 52.877 53.050 0.044 0.000 0.865 682 N CB 1.307 39.832 38.487 0.064 0.000 1.581 682 N HN -0.118 nan 8.380 nan 0.000 0.480 683 K N 1.517 121.964 120.400 0.078 0.000 2.020 683 K HA -0.167 4.132 4.320 -0.034 0.000 0.212 683 K C 1.597 178.272 176.600 0.125 0.000 1.050 683 K CA 1.728 58.068 56.287 0.089 0.000 0.929 683 K CB -0.178 32.378 32.500 0.093 0.000 0.714 683 K HN 0.488 nan 8.250 nan 0.000 0.443 684 F N 1.163 121.133 119.950 0.035 0.000 2.113 684 F HA -0.071 4.435 4.527 -0.035 0.000 0.297 684 F C 2.128 177.961 175.800 0.055 0.000 1.103 684 F CA 1.748 59.781 58.000 0.055 0.000 1.248 684 F CB -0.842 38.198 39.000 0.067 0.000 0.999 684 F HN 0.030 nan 8.300 nan 0.000 0.475 685 G N 0.890 109.686 108.800 -0.007 0.000 2.476 685 G HA2 -0.324 3.615 3.960 -0.034 0.000 0.218 685 G HA3 -0.324 3.615 3.960 -0.034 0.000 0.218 685 G C 1.605 176.415 174.900 -0.150 0.000 1.164 685 G CA 1.180 46.212 45.100 -0.112 0.000 0.768 685 G HN 0.444 nan 8.290 nan 0.000 0.560 686 L N 1.016 122.195 121.223 -0.073 0.000 2.056 686 L HA 0.056 4.375 4.340 -0.034 0.000 0.207 686 L C 2.868 179.694 176.870 -0.074 0.000 1.078 686 L CA 2.440 57.247 54.840 -0.055 0.000 0.749 686 L CB -0.678 41.371 42.059 -0.017 0.000 0.901 686 L HN 0.172 nan 8.230 nan 0.000 0.433 687 S N -0.420 115.226 115.700 -0.089 0.000 2.402 687 S HA -0.123 4.326 4.470 -0.034 0.000 0.229 687 S C 1.776 176.286 174.600 -0.151 0.000 1.021 687 S CA 1.330 59.483 58.200 -0.077 0.000 0.974 687 S CB -0.505 62.683 63.200 -0.020 0.000 0.800 687 S HN 0.451 nan 8.310 nan 0.000 0.484 688 L N 1.737 122.761 121.223 -0.331 0.000 2.027 688 L HA 0.070 4.390 4.340 -0.034 0.000 0.206 688 L C 2.029 178.783 176.870 -0.194 0.000 1.074 688 L CA 1.401 56.023 54.840 -0.363 0.000 0.745 688 L CB -0.928 40.727 42.059 -0.673 0.000 0.898 688 L HN 0.256 nan 8.230 nan 0.000 0.433 689 L N -0.663 120.467 121.223 -0.155 0.000 2.043 689 L HA -0.235 4.084 4.340 -0.034 0.000 0.212 689 L C 2.332 179.181 176.870 -0.035 0.000 1.075 689 L CA 1.950 56.744 54.840 -0.077 0.000 0.752 689 L CB -0.617 41.413 42.059 -0.049 0.000 0.891 689 L HN 0.321 nan 8.230 nan 0.000 0.432 690 L N -1.263 119.944 121.223 -0.027 0.000 2.093 690 L HA -0.193 4.126 4.340 -0.034 0.000 0.208 690 L C 2.418 179.283 176.870 -0.010 0.000 1.085 690 L CA 0.665 55.510 54.840 0.007 0.000 0.755 690 L CB -0.637 41.436 42.059 0.023 0.000 0.904 690 L HN 0.274 nan 8.230 nan 0.000 0.435 691 I N -0.085 120.466 120.570 -0.032 0.000 2.394 691 I HA -0.225 3.924 4.170 -0.034 0.000 0.251 691 I C 2.460 178.547 176.117 -0.048 0.000 1.136 691 I CA 1.412 62.689 61.300 -0.037 0.000 1.425 691 I CB -0.920 37.053 38.000 -0.046 0.000 1.079 691 I HN 0.253 nan 8.210 nan 0.000 0.425 692 L N -0.042 121.154 121.223 -0.045 0.000 2.023 692 L HA -0.156 4.164 4.340 -0.034 0.000 0.205 692 L C 2.612 179.512 176.870 0.051 0.000 1.073 692 L CA 1.119 55.947 54.840 -0.019 0.000 0.745 692 L CB -0.575 41.470 42.059 -0.023 0.000 0.900 692 L HN 0.140 nan 8.230 nan 0.000 0.435 693 L N -0.855 120.398 121.223 0.051 0.000 2.079 693 L HA -0.252 4.068 4.340 -0.034 0.000 0.210 693 L C 2.837 179.741 176.870 0.057 0.000 1.081 693 L CA 1.305 56.192 54.840 0.078 0.000 0.752 693 L CB -0.580 41.462 42.059 -0.028 0.000 0.896 693 L HN 0.291 nan 8.230 nan 0.000 0.433 694 S N 0.011 115.714 115.700 0.005 0.000 2.345 694 S HA -0.224 4.225 4.470 -0.034 0.000 0.220 694 S C 2.173 176.781 174.600 0.015 0.000 1.031 694 S CA 1.399 59.597 58.200 -0.003 0.000 0.996 694 S CB -0.105 63.097 63.200 0.003 0.000 0.882 694 S HN 0.290 nan 8.310 nan 0.000 0.445 695 R N 1.078 121.576 120.500 -0.003 0.000 2.105 695 R HA 0.022 4.341 4.340 -0.034 0.000 0.239 695 R C 2.256 178.527 176.300 -0.048 0.000 1.135 695 R CA 2.084 58.170 56.100 -0.023 0.000 0.967 695 R CB -1.487 28.759 30.300 -0.090 0.000 0.861 695 R HN 0.461 nan 8.270 nan 0.000 0.442 696 G N -0.222 108.559 108.800 -0.033 0.000 2.448 696 G HA2 -0.315 3.624 3.960 -0.034 0.000 0.219 696 G HA3 -0.315 3.624 3.960 -0.034 0.000 0.219 696 G C 1.397 176.207 174.900 -0.151 0.000 1.127 696 G CA 0.972 45.954 45.100 -0.197 0.000 0.766 696 G HN 0.510 nan 8.290 nan 0.000 0.552 697 E N 1.094 121.312 120.200 0.030 0.000 2.072 697 E HA -0.091 4.238 4.350 -0.034 0.000 0.190 697 E C 1.935 178.526 176.600 -0.015 0.000 0.982 697 E CA 1.343 57.767 56.400 0.041 0.000 0.803 697 E CB -0.261 29.456 29.700 0.029 0.000 0.755 697 E HN 0.256 nan 8.360 nan 0.000 0.453 698 D N 0.177 120.566 120.400 -0.018 0.000 2.133 698 D HA -0.174 4.445 4.640 -0.034 0.000 0.195 698 D C 1.894 178.164 176.300 -0.049 0.000 0.997 698 D CA 1.260 55.250 54.000 -0.016 0.000 0.840 698 D CB -0.102 40.709 40.800 0.018 0.000 0.947 698 D HN 0.313 nan 8.370 nan 0.000 0.452 699 L N 0.105 121.269 121.223 -0.097 0.000 2.307 699 L HA 0.006 4.325 4.340 -0.034 0.000 0.211 699 L C 2.031 178.805 176.870 -0.161 0.000 1.099 699 L CA 0.425 55.187 54.840 -0.130 0.000 0.816 699 L CB -0.075 41.883 42.059 -0.169 0.000 0.952 699 L HN -0.128 nan 8.230 nan 0.000 0.455 700 Q N -0.567 119.117 119.800 -0.193 0.000 2.425 700 Q HA 0.059 4.379 4.340 -0.034 0.000 0.204 700 Q C 2.045 178.014 176.000 -0.052 0.000 0.933 700 Q CA 0.533 56.233 55.803 -0.171 0.000 0.939 700 Q CB 0.484 29.097 28.738 -0.208 0.000 1.044 700 Q HN 0.342 nan 8.270 nan 0.000 0.513 701 S N -0.053 115.624 115.700 -0.039 0.000 2.470 701 S HA 0.040 4.489 4.470 -0.034 0.000 0.222 701 S C 1.659 176.244 174.600 -0.024 0.000 1.024 701 S CA 0.059 58.249 58.200 -0.016 0.000 0.931 701 S CB 0.304 63.499 63.200 -0.008 0.000 0.791 701 S HN 0.191 nan 8.310 nan 0.000 0.513 702 S N 2.194 117.872 115.700 -0.037 0.000 2.660 702 S HA 0.072 4.521 4.470 -0.034 0.000 0.223 702 S C 0.236 174.816 174.600 -0.032 0.000 0.963 702 S CA 0.133 58.313 58.200 -0.033 0.000 0.932 702 S CB -0.284 62.892 63.200 -0.039 0.000 0.775 702 S HN 0.426 nan 8.310 nan 0.000 0.531 710 Q N 1.925 121.765 119.800 0.066 0.000 2.077 710 Q HA -0.148 4.171 4.340 -0.034 0.000 0.206 710 Q C 1.739 177.835 176.000 0.160 0.000 0.989 710 Q CA 1.995 57.851 55.803 0.088 0.000 0.853 710 Q CB -0.350 28.409 28.738 0.036 0.000 0.907 710 Q HN 0.571 nan 8.270 nan 0.000 0.418 711 N N 0.877 119.662 118.700 0.142 0.000 2.069 711 N HA -0.143 4.577 4.740 -0.034 0.000 0.191 711 N C 1.405 177.040 175.510 0.208 0.000 1.031 711 N CA 1.232 54.400 53.050 0.197 0.000 0.852 711 N CB -0.533 38.039 38.487 0.142 0.000 1.018 711 N HN 0.318 nan 8.380 nan 0.000 0.423 712 N N 1.312 120.095 118.700 0.139 0.000 2.106 712 N HA -0.109 4.610 4.740 -0.034 0.000 0.188 712 N C 1.774 177.353 175.510 0.115 0.000 1.029 712 N CA 0.875 53.989 53.050 0.107 0.000 0.848 712 N CB -0.478 38.048 38.487 0.065 0.000 1.007 712 N HN 0.469 nan 8.380 nan 0.000 0.423 713 Q N -0.159 119.719 119.800 0.130 0.000 2.030 713 Q HA -0.149 4.171 4.340 -0.034 0.000 0.204 713 Q C 1.971 178.080 176.000 0.181 0.000 0.986 713 Q CA 1.155 57.037 55.803 0.131 0.000 0.843 713 Q CB -0.226 28.592 28.738 0.133 0.000 0.904 713 Q HN 0.554 nan 8.270 nan 0.000 0.420 714 W N 1.495 122.814 121.300 0.032 0.000 2.379 714 W HA -0.180 4.460 4.660 -0.034 0.000 0.307 714 W C 2.095 178.626 176.519 0.019 0.000 1.200 714 W CA 1.966 59.323 57.345 0.020 0.000 1.297 714 W CB -0.133 29.349 29.460 0.037 0.000 1.140 714 W HN 0.261 nan 8.180 nan 0.000 0.507 715 T N -1.700 112.889 114.554 0.058 0.000 2.867 715 T HA -0.256 4.074 4.350 -0.034 0.000 0.268 715 T C 1.584 176.334 174.700 0.083 0.000 1.057 715 T CA 1.623 63.757 62.100 0.057 0.000 1.136 715 T CB -0.584 68.497 68.868 0.355 0.000 0.874 715 T HN 0.355 nan 8.240 nan 0.000 0.466 716 E N 0.720 120.943 120.200 0.037 0.000 2.072 716 E HA -0.099 4.231 4.350 -0.034 0.000 0.191 716 E C 2.113 178.681 176.600 -0.053 0.000 0.985 716 E CA 1.074 57.487 56.400 0.021 0.000 0.801 716 E CB -0.100 29.606 29.700 0.010 0.000 0.750 716 E HN 0.429 nan 8.360 nan 0.000 0.452 717 V N 1.173 120.998 119.914 -0.148 0.000 2.759 717 V HA -0.211 3.889 4.120 -0.034 0.000 0.256 717 V C 2.264 178.118 176.094 -0.400 0.000 1.080 717 V CA 1.071 63.242 62.300 -0.216 0.000 1.101 717 V CB -0.246 31.471 31.823 -0.176 0.000 0.698 717 V HN 0.394 nan 8.190 nan 0.000 0.477 718 M N -1.690 117.523 119.600 -0.644 0.000 2.394 718 M HA 0.109 4.568 4.480 -0.034 0.000 0.266 718 M C 2.001 177.947 176.300 -0.589 0.000 1.098 718 M CA 1.391 56.158 55.300 -0.888 0.000 1.149 718 M CB -0.833 30.721 32.600 -1.742 0.000 1.369 718 M HN 0.324 nan 8.290 nan 0.000 0.450 719 F N 0.002 119.733 119.950 -0.366 0.000 2.367 719 F HA -0.129 4.377 4.527 -0.035 0.000 0.298 719 F C 2.415 178.138 175.800 -0.128 0.000 1.094 719 F CA 0.929 58.828 58.000 -0.169 0.000 1.409 719 F CB -0.342 38.605 39.000 -0.089 0.000 1.064 719 F HN 0.105 nan 8.300 nan 0.000 0.528 720 M N 0.046 119.655 119.600 0.013 0.000 2.236 720 M HA 0.064 4.523 4.480 -0.034 0.000 0.266 720 M C 2.143 178.413 176.300 -0.050 0.000 1.070 720 M CA 1.736 57.029 55.300 -0.011 0.000 1.137 720 M CB -0.499 32.089 32.600 -0.022 0.000 1.378 720 M HN -0.000 nan 8.290 nan 0.000 0.426 721 A N -0.155 122.603 122.820 -0.104 0.000 1.845 721 A HA -0.157 4.142 4.320 -0.034 0.000 0.215 721 A C 2.309 179.833 177.584 -0.101 0.000 1.195 721 A CA 2.589 54.576 52.037 -0.083 0.000 0.616 721 A CB -1.741 17.209 19.000 -0.083 0.000 0.832 721 A HN 0.671 nan 8.150 nan 0.000 0.443 722 T N -1.405 113.065 114.554 -0.140 0.000 2.746 722 T HA -0.240 4.090 4.350 -0.034 0.000 0.267 722 T C 2.015 176.620 174.700 -0.158 0.000 1.039 722 T CA 1.580 63.544 62.100 -0.226 0.000 1.142 722 T CB -0.460 68.286 68.868 -0.203 0.000 0.866 722 T HN 0.557 nan 8.240 nan 0.000 0.444 723 R N 1.273 121.726 120.500 -0.078 0.000 2.082 723 R HA -0.170 4.150 4.340 -0.034 0.000 0.234 723 R C 2.530 178.805 176.300 -0.041 0.000 1.136 723 R CA 2.094 58.175 56.100 -0.031 0.000 0.935 723 R CB -0.477 29.835 30.300 0.020 0.000 0.842 723 R HN 0.407 nan 8.270 nan 0.000 0.430 724 E N 0.484 120.663 120.200 -0.035 0.000 2.150 724 E HA -0.093 4.237 4.350 -0.034 0.000 0.193 724 E C 2.004 178.576 176.600 -0.047 0.000 0.985 724 E CA 0.924 57.313 56.400 -0.018 0.000 0.814 724 E CB -0.125 29.578 29.700 0.006 0.000 0.752 724 E HN 0.429 nan 8.360 nan 0.000 0.466 725 L N -0.507 120.660 121.223 -0.094 0.000 2.093 725 L HA -0.154 4.165 4.340 -0.034 0.000 0.208 725 L C 1.733 178.526 176.870 -0.128 0.000 1.085 725 L CA 0.443 55.204 54.840 -0.133 0.000 0.755 725 L CB -0.159 41.755 42.059 -0.242 0.000 0.904 725 L HN 0.224 nan 8.230 nan 0.000 0.435 726 L N -0.875 120.274 121.223 -0.123 0.000 2.240 726 L HA -0.084 4.235 4.340 -0.034 0.000 0.211 726 L C 2.556 179.393 176.870 -0.055 0.000 1.106 726 L CA 1.357 56.141 54.840 -0.095 0.000 0.793 726 L CB -0.745 41.261 42.059 -0.087 0.000 0.927 726 L HN 0.121 nan 8.230 nan 0.000 0.446 727 R N -0.408 120.068 120.500 -0.040 0.000 2.073 727 R HA -0.043 4.276 4.340 -0.034 0.000 0.229 727 R C 0.692 176.983 176.300 -0.014 0.000 1.120 727 R CA 0.327 56.417 56.100 -0.017 0.000 0.967 727 R CB -0.165 30.134 30.300 -0.001 0.000 0.862 727 R HN 0.141 nan 8.270 nan 0.000 0.436 728 I N 2.740 123.299 120.570 -0.020 0.000 2.683 728 I HA 0.049 4.198 4.170 -0.034 0.000 0.286 728 I C -2.260 173.845 176.117 -0.020 0.000 1.175 728 I CA -2.203 59.088 61.300 -0.016 0.000 1.429 728 I CB 0.853 38.839 38.000 -0.023 0.000 1.371 728 I HN 0.031 nan 8.210 nan 0.000 0.569 729 P HA 0.065 nan 4.420 nan 0.000 0.271 729 P C -0.115 177.177 177.300 -0.014 0.000 1.216 729 P CA -0.135 62.958 63.100 -0.012 0.000 0.776 729 P CB 0.638 32.334 31.700 -0.007 0.000 0.881 730 Q N 3.690 123.482 119.800 -0.015 0.000 2.197 730 Q HA -0.239 4.080 4.340 -0.034 0.000 0.207 730 Q C 1.781 177.775 176.000 -0.009 0.000 0.984 730 Q CA 2.526 58.320 55.803 -0.014 0.000 0.869 730 Q CB -1.002 27.729 28.738 -0.012 0.000 0.906 730 Q HN 0.527 nan 8.270 nan 0.000 0.426 731 A N -0.132 122.684 122.820 -0.007 0.000 1.897 731 A HA 0.097 4.397 4.320 -0.034 0.000 0.215 731 A C 2.229 179.810 177.584 -0.004 0.000 1.181 731 A CA 1.453 53.488 52.037 -0.004 0.000 0.620 731 A CB -0.955 18.043 19.000 -0.003 0.000 0.821 731 A HN 0.514 nan 8.150 nan 0.000 0.443 732 A N -0.701 122.115 122.820 -0.006 0.000 2.119 732 A HA 0.269 4.569 4.320 -0.034 0.000 0.217 732 A C 1.027 178.606 177.584 -0.008 0.000 1.153 732 A CA 0.065 52.098 52.037 -0.007 0.000 0.692 732 A CB -0.444 18.550 19.000 -0.010 0.000 0.799 732 A HN 0.436 nan 8.150 nan 0.000 0.458 733 L N 0.968 122.185 121.223 -0.009 0.000 2.462 733 L HA 0.247 4.566 4.340 -0.034 0.000 0.272 733 L C 1.010 177.879 176.870 -0.001 0.000 1.166 733 L CA -0.538 54.297 54.840 -0.008 0.000 0.880 733 L CB 0.694 42.746 42.059 -0.011 0.000 1.142 733 L HN 0.396 nan 8.230 nan 0.000 0.473 734 A N 5.341 128.163 122.820 0.003 0.000 2.346 734 A HA 0.152 4.451 4.320 -0.034 0.000 0.255 734 A C 0.168 177.761 177.584 0.014 0.000 1.113 734 A CA -0.272 51.772 52.037 0.012 0.000 0.798 734 A CB 0.261 19.272 19.000 0.019 0.000 1.073 734 A HN 0.732 nan 8.150 nan 0.000 0.502 735 K N 0.992 121.404 120.400 0.021 0.000 2.268 735 K HA 0.354 4.653 4.320 -0.034 0.000 0.276 735 K C -2.629 173.989 176.600 0.030 0.000 1.080 735 K CA -1.780 54.520 56.287 0.023 0.000 0.910 735 K CB 0.333 32.847 32.500 0.023 0.000 1.163 735 K HN 0.316 nan 8.250 nan 0.000 0.465 736 P HA -0.015 nan 4.420 nan 0.000 0.266 736 P C 0.409 177.733 177.300 0.039 0.000 1.195 736 P CA -0.200 62.918 63.100 0.031 0.000 0.768 736 P CB 0.575 32.291 31.700 0.028 0.000 0.838 737 I N 1.055 121.654 120.570 0.048 0.000 2.162 737 I HA -0.132 4.017 4.170 -0.034 0.000 0.238 737 I C 1.014 177.160 176.117 0.048 0.000 1.076 737 I CA 1.808 63.141 61.300 0.055 0.000 1.353 737 I CB -0.623 37.423 38.000 0.076 0.000 1.063 737 I HN 0.343 nan 8.210 nan 0.000 0.408 738 S N 0.652 116.381 115.700 0.048 0.000 2.707 738 S HA 0.513 4.963 4.470 -0.034 0.000 0.312 738 S C -0.587 174.038 174.600 0.042 0.000 1.116 738 S CA -0.715 57.512 58.200 0.046 0.000 1.078 738 S CB 1.308 64.540 63.200 0.054 0.000 0.997 738 S HN 0.117 nan 8.310 nan 0.000 0.477 739 I N 3.890 124.484 120.570 0.040 0.000 2.281 739 I HA 0.473 4.623 4.170 -0.034 0.000 0.293 739 I C -2.604 173.538 176.117 0.042 0.000 1.085 739 I CA -2.279 59.046 61.300 0.043 0.000 1.257 739 I CB 0.154 38.181 38.000 0.044 0.000 1.430 739 I HN 0.410 nan 8.210 nan 0.000 0.489 740 P HA 0.141 nan 4.420 nan 0.000 0.266 740 P C 0.837 178.156 177.300 0.030 0.000 1.195 740 P CA -0.004 63.118 63.100 0.036 0.000 0.768 740 P CB 0.375 32.093 31.700 0.029 0.000 0.838 741 T N -1.366 113.204 114.554 0.027 0.000 2.904 741 T HA -0.152 4.178 4.350 -0.034 0.000 0.267 741 T C 1.171 175.880 174.700 0.015 0.000 1.059 741 T CA 1.099 63.213 62.100 0.023 0.000 1.137 741 T CB -0.754 68.126 68.868 0.020 0.000 0.879 741 T HN 0.448 nan 8.240 nan 0.000 0.467 742 N N 1.530 120.232 118.700 0.004 0.000 2.515 742 N HA 0.072 4.791 4.740 -0.034 0.000 0.191 742 N C 1.507 176.986 175.510 -0.051 0.000 1.182 742 N CA 0.121 53.164 53.050 -0.012 0.000 0.879 742 N CB -0.842 37.640 38.487 -0.008 0.000 0.984 742 N HN 0.424 nan 8.380 nan 0.000 0.453 743 L N -0.218 120.971 121.223 -0.057 0.000 2.275 743 L HA -0.031 4.288 4.340 -0.034 0.000 0.215 743 L C 1.851 178.660 176.870 -0.102 0.000 1.119 743 L CA 0.431 55.175 54.840 -0.161 0.000 0.790 743 L CB -0.097 41.939 42.059 -0.038 0.000 0.919 743 L HN 0.046 nan 8.230 nan 0.000 0.443 744 V N -1.230 118.703 119.914 0.032 0.000 2.307 744 V HA -0.277 3.822 4.120 -0.034 0.000 0.245 744 V C 2.629 178.755 176.094 0.055 0.000 1.045 744 V CA 1.985 64.342 62.300 0.095 0.000 1.024 744 V CB -0.389 31.477 31.823 0.072 0.000 0.651 744 V HN 0.451 nan 8.190 nan 0.000 0.449 745 S N -0.103 115.601 115.700 0.007 0.000 2.368 745 S HA -0.198 4.251 4.470 -0.034 0.000 0.225 745 S C 1.971 176.566 174.600 -0.009 0.000 1.030 745 S CA 1.965 60.167 58.200 0.003 0.000 0.999 745 S CB -0.377 62.822 63.200 -0.002 0.000 0.844 745 S HN 0.418 nan 8.310 nan 0.000 0.459 746 L N 0.860 122.031 121.223 -0.086 0.000 1.970 746 L HA 0.012 4.331 4.340 -0.034 0.000 0.212 746 L C 1.872 178.732 176.870 -0.018 0.000 1.071 746 L CA 2.141 56.914 54.840 -0.111 0.000 0.751 746 L CB -1.159 40.684 42.059 -0.360 0.000 0.889 746 L HN 0.360 nan 8.230 nan 0.000 0.432 747 F N -0.332 119.671 119.950 0.088 0.000 2.451 747 F HA -0.056 4.451 4.527 -0.034 0.000 0.299 747 F C 2.567 178.393 175.800 0.042 0.000 1.101 747 F CA 1.002 59.041 58.000 0.065 0.000 1.436 747 F CB -1.366 37.638 39.000 0.006 0.000 1.074 747 F HN 0.073 nan 8.300 nan 0.000 0.553 748 S N -0.511 115.284 115.700 0.159 0.000 2.474 748 S HA -0.115 4.334 4.470 -0.034 0.000 0.235 748 S C 2.003 176.595 174.600 -0.015 0.000 0.997 748 S CA 0.722 58.962 58.200 0.066 0.000 0.949 748 S CB -0.229 62.993 63.200 0.036 0.000 0.766 748 S HN 0.378 nan 8.310 nan 0.000 0.517 749 R N -0.769 119.691 120.500 -0.068 0.000 2.280 749 R HA 0.139 4.459 4.340 -0.034 0.000 0.195 749 R C 0.241 176.135 176.300 -0.677 0.000 0.935 749 R CA 0.622 56.494 56.100 -0.380 0.000 1.033 749 R CB 0.233 30.215 30.300 -0.530 0.000 0.964 749 R HN 0.449 nan 8.270 nan 0.000 0.489 750 Y N -1.485 118.745 120.300 -0.117 0.000 2.717 750 Y HA 0.333 4.863 4.550 -0.034 0.000 0.250 750 Y C -0.413 175.345 175.900 -0.237 0.000 1.149 750 Y CA -0.475 57.434 58.100 -0.319 0.000 1.211 750 Y CB 1.303 39.390 38.460 -0.622 0.000 1.289 750 Y HN -0.309 nan 8.280 nan 0.000 0.552 751 V N 0.551 120.471 119.914 0.010 0.000 3.120 751 V HA 0.226 4.325 4.120 -0.034 0.000 0.303 751 V C -0.966 175.138 176.094 0.017 0.000 1.238 751 V CA -1.287 61.021 62.300 0.013 0.000 1.008 751 V CB 2.517 34.343 31.823 0.005 0.000 1.064 751 V HN 0.166 nan 8.190 nan 0.000 0.434 752 D N 2.800 123.210 120.400 0.016 0.000 2.411 752 D HA 0.215 4.834 4.640 -0.034 0.000 0.251 752 D C 0.990 177.297 176.300 0.012 0.000 1.201 752 D CA -0.632 53.376 54.000 0.014 0.000 0.996 752 D CB 0.756 41.566 40.800 0.016 0.000 1.101 752 D HN 0.295 nan 8.370 nan 0.000 0.504 753 R N 0.000 120.507 120.500 0.011 0.000 2.105 753 R HA -0.140 4.180 4.340 -0.034 0.000 0.239 753 R C 1.949 178.253 176.300 0.006 0.000 1.135 753 R CA 1.321 57.427 56.100 0.011 0.000 0.967 753 R CB -0.893 29.412 30.300 0.009 0.000 0.861 753 R HN 0.589 nan 8.270 nan 0.000 0.442 754 Q N 1.296 121.099 119.800 0.004 0.000 2.030 754 Q HA -0.114 4.206 4.340 -0.034 0.000 0.204 754 Q C 1.918 177.914 176.000 -0.008 0.000 0.986 754 Q CA 1.519 57.322 55.803 -0.001 0.000 0.843 754 Q CB -0.336 28.402 28.738 0.000 0.000 0.904 754 Q HN 0.438 nan 8.270 nan 0.000 0.420 755 K N 0.322 120.715 120.400 -0.012 0.000 2.217 755 K HA -0.032 4.267 4.320 -0.034 0.000 0.202 755 K C 2.100 178.676 176.600 -0.040 0.000 1.051 755 K CA 0.257 56.526 56.287 -0.030 0.000 0.952 755 K CB -0.099 32.380 32.500 -0.034 0.000 0.736 755 K HN -0.013 nan 8.250 nan 0.000 0.453 756 L N 2.038 123.251 121.223 -0.016 0.000 2.046 756 L HA -0.144 4.175 4.340 -0.034 0.000 0.208 756 L C 1.385 178.255 176.870 0.001 0.000 1.077 756 L CA 1.770 56.611 54.840 0.002 0.000 0.747 756 L CB -0.574 41.507 42.059 0.035 0.000 0.896 756 L HN 0.100 nan 8.230 nan 0.000 0.432 757 N N -0.556 118.144 118.700 -0.001 0.000 2.223 757 N HA -0.136 4.584 4.740 -0.034 0.000 0.185 757 N C 1.854 177.356 175.510 -0.013 0.000 1.016 757 N CA 1.369 54.419 53.050 -0.000 0.000 0.863 757 N CB -0.336 38.152 38.487 0.001 0.000 0.983 757 N HN 0.368 nan 8.380 nan 0.000 0.429 758 L N 0.101 121.308 121.223 -0.027 0.000 2.046 758 L HA -0.124 4.195 4.340 -0.034 0.000 0.208 758 L C 2.043 178.880 176.870 -0.055 0.000 1.077 758 L CA 0.903 55.719 54.840 -0.039 0.000 0.747 758 L CB -0.454 41.576 42.059 -0.049 0.000 0.896 758 L HN 0.168 nan 8.230 nan 0.000 0.432 759 L N -0.669 120.506 121.223 -0.080 0.000 2.109 759 L HA -0.160 4.159 4.340 -0.034 0.000 0.207 759 L C 2.559 179.409 176.870 -0.034 0.000 1.086 759 L CA 1.009 55.783 54.840 -0.110 0.000 0.760 759 L CB -0.415 41.508 42.059 -0.226 0.000 0.910 759 L HN 0.278 nan 8.230 nan 0.000 0.437 760 E N -0.115 120.085 120.200 0.000 0.000 2.012 760 E HA -0.222 4.107 4.350 -0.034 0.000 0.197 760 E C 1.995 178.602 176.600 0.011 0.000 1.007 760 E CA 2.062 58.476 56.400 0.023 0.000 0.816 760 E CB -0.164 29.552 29.700 0.026 0.000 0.762 760 E HN 0.418 nan 8.360 nan 0.000 0.451 761 T N 0.845 115.400 114.554 0.001 0.000 2.977 761 T HA -0.111 4.218 4.350 -0.034 0.000 0.271 761 T C 1.679 176.375 174.700 -0.006 0.000 1.105 761 T CA 0.918 63.017 62.100 -0.001 0.000 1.116 761 T CB -0.009 68.856 68.868 -0.004 0.000 0.878 761 T HN 0.059 nan 8.240 nan 0.000 0.509 762 K N 0.347 120.737 120.400 -0.016 0.000 2.186 762 K HA 0.200 4.499 4.320 -0.034 0.000 0.202 762 K C 1.134 177.726 176.600 -0.013 0.000 1.052 762 K CA 0.672 56.944 56.287 -0.024 0.000 0.965 762 K CB 0.180 32.650 32.500 -0.051 0.000 0.746 762 K HN 0.296 nan 8.250 nan 0.000 0.457 763 L N 0.373 121.595 121.223 -0.001 0.000 3.184 763 L HA 0.177 4.496 4.340 -0.034 0.000 0.283 763 L C -0.364 176.522 176.870 0.027 0.000 1.218 763 L CA -0.268 54.582 54.840 0.016 0.000 1.028 763 L CB 1.018 43.096 42.059 0.032 0.000 1.400 763 L HN 0.039 nan 8.230 nan 0.000 0.591 764 Q N 0.021 119.834 119.800 0.022 0.000 2.468 764 Q HA -0.217 4.102 4.340 -0.034 0.000 0.256 764 Q C 0.159 176.180 176.000 0.035 0.000 0.984 764 Q CA 0.592 56.410 55.803 0.025 0.000 1.110 764 Q CB -1.687 27.065 28.738 0.022 0.000 1.527 764 Q HN 0.312 nan 8.270 nan 0.000 0.535 765 L N -0.633 120.619 121.223 0.047 0.000 2.581 765 L HA 0.017 4.336 4.340 -0.034 0.000 0.299 765 L C 0.715 177.615 176.870 0.050 0.000 1.261 765 L CA 1.114 55.993 54.840 0.065 0.000 0.866 765 L CB 0.273 42.389 42.059 0.096 0.000 1.113 765 L HN 0.143 nan 8.230 nan 0.000 0.514 766 V N 0.000 119.943 119.914 0.049 0.000 2.409 766 V HA 0.000 4.099 4.120 -0.034 0.000 0.244 766 V CA 0.000 62.322 62.300 0.036 0.000 1.235 766 V CB 0.000 31.841 31.823 0.030 0.000 1.184 766 V HN 0.000 nan 8.190 nan 0.000 0.556