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_B DATA FIRST_RESID 517 DATA SEQUENCE DKRRKTLVII EKTYSLLLDV EDYERRYLLS LEXXXXXLMD DRKHKICSMY DATA SEQUENCE DNLRGXXXXX XRPSDDHFVQ IMCIRKGKRM VARILPFLST EQAADILMTT DATA SEQUENCE ARNLPFLIKK DAQDEVLPCL LSPFSLLLYH LPSVSITSLL RQLMNLPGSX DATA SEQUENCE XXXXXXXPHL TAVLQNKFGL SLLLILLSRG EDLQXXXXXX XXXXNNQWTE 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 0.000 176.304 176.300 0.007 0.000 2.045 517 D CA 0.000 54.003 54.000 0.005 0.000 0.868 517 D CB 0.000 40.804 40.800 0.007 0.000 0.688 518 K N 0.923 121.330 120.400 0.011 0.000 2.366 518 K HA 0.082 4.402 4.320 0.000 0.000 0.198 518 K C 1.922 178.528 176.600 0.010 0.000 1.044 518 K CA 0.698 56.995 56.287 0.015 0.000 0.973 518 K CB 0.224 32.737 32.500 0.022 0.000 0.767 518 K HN 0.101 nan 8.250 nan 0.000 0.475 519 R N 1.806 122.307 120.500 0.003 0.000 2.249 519 R HA -0.056 4.285 4.340 0.000 0.000 0.230 519 R C 1.833 178.126 176.300 -0.011 0.000 1.121 519 R CA 1.048 57.142 56.100 -0.009 0.000 0.997 519 R CB -0.014 30.279 30.300 -0.012 0.000 0.867 519 R HN 0.240 nan 8.270 nan 0.000 0.465 520 R N -0.042 120.456 120.500 -0.004 0.000 2.090 520 R HA -0.019 4.321 4.340 0.000 0.000 0.228 520 R C 1.951 178.253 176.300 0.003 0.000 1.110 520 R CA 1.411 57.508 56.100 -0.003 0.000 0.973 520 R CB 0.002 30.302 30.300 -0.000 0.000 0.869 520 R HN 0.210 nan 8.270 nan 0.000 0.440 521 K N -0.391 120.016 120.400 0.012 0.000 2.228 521 K HA 0.012 4.333 4.320 0.000 0.000 0.202 521 K C 1.836 178.453 176.600 0.028 0.000 1.051 521 K CA 1.197 57.501 56.287 0.027 0.000 0.960 521 K CB 0.159 32.684 32.500 0.041 0.000 0.743 521 K HN 0.072 nan 8.250 nan 0.000 0.458 522 T N 1.839 116.395 114.554 0.003 0.000 2.851 522 T HA 0.000 4.350 4.350 0.000 0.000 0.262 522 T C 1.754 176.432 174.700 -0.037 0.000 1.043 522 T CA 0.731 62.809 62.100 -0.036 0.000 1.140 522 T CB -0.053 68.774 68.868 -0.070 0.000 0.872 522 T HN 0.082 nan 8.240 nan 0.000 0.446 523 L N 0.968 122.173 121.223 -0.030 0.000 2.353 523 L HA -0.036 4.304 4.340 0.000 0.000 0.220 523 L C 2.285 179.144 176.870 -0.018 0.000 1.133 523 L CA 0.476 55.296 54.840 -0.033 0.000 0.798 523 L CB -0.328 41.710 42.059 -0.035 0.000 0.922 523 L HN 0.163 nan 8.230 nan 0.000 0.445 524 V N -0.888 119.025 119.914 -0.001 0.000 2.599 524 V HA -0.155 3.966 4.120 0.000 0.000 0.245 524 V C 2.274 178.386 176.094 0.029 0.000 1.046 524 V CA 0.764 63.072 62.300 0.013 0.000 1.065 524 V CB 0.060 31.894 31.823 0.020 0.000 0.703 524 V HN 0.226 nan 8.190 nan 0.000 0.464 525 I N 0.137 120.728 120.570 0.036 0.000 2.179 525 I HA -0.229 3.941 4.170 0.000 0.000 0.242 525 I C 2.371 178.515 176.117 0.045 0.000 1.088 525 I CA 1.937 63.271 61.300 0.056 0.000 1.357 525 I CB -0.700 37.342 38.000 0.069 0.000 1.051 525 I HN 0.249 nan 8.210 nan 0.000 0.409 526 I N 0.424 121.004 120.570 0.016 0.000 2.151 526 I HA -0.307 3.863 4.170 0.000 0.000 0.243 526 I C 2.529 178.690 176.117 0.073 0.000 1.080 526 I CA 1.395 62.713 61.300 0.030 0.000 1.339 526 I CB -0.398 37.593 38.000 -0.015 0.000 1.039 526 I HN 0.243 nan 8.210 nan 0.000 0.409 527 E N 1.022 121.247 120.200 0.041 0.000 2.051 527 E HA -0.207 4.143 4.350 0.000 0.000 0.192 527 E C 2.130 178.785 176.600 0.093 0.000 0.991 527 E CA 1.174 57.608 56.400 0.058 0.000 0.799 527 E CB -0.272 29.438 29.700 0.016 0.000 0.748 527 E HN 0.458 nan 8.360 nan 0.000 0.449 528 K N 0.042 120.483 120.400 0.068 0.000 2.103 528 K HA -0.096 4.224 4.320 0.000 0.000 0.207 528 K C 2.117 178.760 176.600 0.072 0.000 1.048 528 K CA 1.665 57.990 56.287 0.064 0.000 0.930 528 K CB -0.072 32.461 32.500 0.054 0.000 0.716 528 K HN 0.089 nan 8.250 nan 0.000 0.444 529 T N -0.455 114.151 114.554 0.087 0.000 2.937 529 T HA -0.100 4.250 4.350 0.000 0.000 0.260 529 T C 1.455 176.208 174.700 0.088 0.000 1.051 529 T CA 0.610 62.757 62.100 0.079 0.000 1.141 529 T CB -0.268 68.652 68.868 0.087 0.000 0.879 529 T HN 0.241 nan 8.240 nan 0.000 0.459 530 Y N 1.553 121.858 120.300 0.009 0.000 2.421 530 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 530 Y C 2.733 178.633 175.900 0.001 0.000 1.136 530 Y CA 0.907 59.011 58.100 0.006 0.000 1.255 530 Y CB -0.124 38.337 38.460 0.002 0.000 0.991 530 Y HN 0.160 nan 8.280 nan 0.000 0.552 531 S N -0.595 115.183 115.700 0.129 0.000 2.406 531 S HA -0.106 4.365 4.470 0.000 0.000 0.228 531 S C 1.926 176.520 174.600 -0.011 0.000 1.020 531 S CA 1.079 59.316 58.200 0.061 0.000 0.965 531 S CB -0.348 62.892 63.200 0.068 0.000 0.798 531 S HN 0.522 nan 8.310 nan 0.000 0.488 532 L N 0.803 122.017 121.223 -0.015 0.000 2.027 532 L HA -0.031 4.309 4.340 0.000 0.000 0.206 532 L C 2.447 179.253 176.870 -0.107 0.000 1.074 532 L CA 0.912 55.728 54.840 -0.039 0.000 0.745 532 L CB -0.564 41.478 42.059 -0.027 0.000 0.898 532 L HN 0.344 nan 8.230 nan 0.000 0.433 533 L N 0.036 121.162 121.223 -0.161 0.000 1.990 533 L HA -0.244 4.096 4.340 0.000 0.000 0.213 533 L C 2.352 179.070 176.870 -0.253 0.000 1.072 533 L CA 1.836 56.528 54.840 -0.247 0.000 0.755 533 L CB -0.538 41.340 42.059 -0.302 0.000 0.889 533 L HN 0.106 nan 8.230 nan 0.000 0.432 534 L N -0.636 120.424 121.223 -0.270 0.000 2.127 534 L HA -0.243 4.097 4.340 0.000 0.000 0.211 534 L C 2.257 179.053 176.870 -0.123 0.000 1.089 534 L CA 1.312 56.038 54.840 -0.190 0.000 0.757 534 L CB -0.848 41.127 42.059 -0.140 0.000 0.899 534 L HN 0.368 nan 8.230 nan 0.000 0.434 535 D N -0.294 120.048 120.400 -0.097 0.000 2.078 535 D HA -0.148 4.492 4.640 0.000 0.000 0.193 535 D C 2.304 178.631 176.300 0.046 0.000 0.990 535 D CA 1.221 55.186 54.000 -0.058 0.000 0.827 535 D CB -0.342 40.470 40.800 0.019 0.000 0.975 535 D HN 0.053 nan 8.370 nan 0.000 0.451 536 V N 1.200 121.122 119.914 0.012 0.000 2.392 536 V HA -0.223 3.897 4.120 0.000 0.000 0.249 536 V C 2.091 178.136 176.094 -0.081 0.000 1.059 536 V CA 1.705 63.964 62.300 -0.069 0.000 1.051 536 V CB -0.496 31.000 31.823 -0.546 0.000 0.658 536 V HN 0.239 nan 8.190 nan 0.000 0.455 537 E N -0.476 119.654 120.200 -0.117 0.000 2.285 537 E HA -0.175 4.175 4.350 0.000 0.000 0.194 537 E C 1.796 178.411 176.600 0.025 0.000 0.997 537 E CA 0.870 57.285 56.400 0.025 0.000 0.845 537 E CB -0.086 29.633 29.700 0.032 0.000 0.782 537 E HN 0.586 nan 8.360 nan 0.000 0.491 538 D N -0.201 120.167 120.400 -0.052 0.000 2.224 538 D HA -0.131 4.509 4.640 0.000 0.000 0.205 538 D C 1.257 177.432 176.300 -0.208 0.000 0.965 538 D CA 0.770 54.688 54.000 -0.137 0.000 0.852 538 D CB 0.014 40.682 40.800 -0.220 0.000 0.947 538 D HN 0.158 nan 8.370 nan 0.000 0.494 539 Y N 0.844 120.997 120.300 -0.244 0.000 2.256 539 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 539 Y C 2.243 177.818 175.900 -0.542 0.000 1.155 539 Y CA 1.362 59.138 58.100 -0.540 0.000 1.203 539 Y CB -0.134 37.984 38.460 -0.569 0.000 0.980 539 Y HN 0.075 nan 8.280 nan 0.000 0.530 540 E N -0.433 119.793 120.200 0.044 0.000 2.347 540 E HA -0.169 4.181 4.350 0.000 0.000 0.196 540 E C 2.242 178.902 176.600 0.099 0.000 1.008 540 E CA 0.484 57.002 56.400 0.197 0.000 0.852 540 E CB -0.004 29.829 29.700 0.222 0.000 0.783 540 E HN 0.378 nan 8.360 nan 0.000 0.505 541 R N 0.706 121.208 120.500 0.002 0.000 2.075 541 R HA -0.005 4.336 4.340 0.000 0.000 0.226 541 R C 1.751 178.030 176.300 -0.036 0.000 1.114 541 R CA 0.966 57.059 56.100 -0.012 0.000 0.972 541 R CB 0.071 30.346 30.300 -0.041 0.000 0.869 541 R HN -0.041 nan 8.270 nan 0.000 0.437 542 R N -0.835 119.584 120.500 -0.134 0.000 2.299 542 R HA -0.002 4.338 4.340 0.000 0.000 0.197 542 R C 1.314 177.584 176.300 -0.051 0.000 0.971 542 R CA 0.519 56.530 56.100 -0.148 0.000 1.030 542 R CB 0.065 30.192 30.300 -0.288 0.000 0.932 542 R HN 0.270 nan 8.270 nan 0.000 0.477 543 Y N 0.014 120.349 120.300 0.058 0.000 2.231 543 Y HA -0.050 4.500 4.550 -0.000 0.000 0.294 543 Y C 1.906 177.832 175.900 0.042 0.000 1.120 543 Y CA 0.327 58.467 58.100 0.067 0.000 1.141 543 Y CB -0.408 38.104 38.460 0.087 0.000 1.022 543 Y HN -0.007 nan 8.280 nan 0.000 0.523 544 L N -0.487 120.855 121.223 0.199 0.000 2.362 544 L HA -0.150 4.190 4.340 0.000 0.000 0.219 544 L C 2.032 178.951 176.870 0.082 0.000 1.134 544 L CA 0.567 55.477 54.840 0.117 0.000 0.807 544 L CB -0.243 41.869 42.059 0.088 0.000 0.927 544 L HN 0.185 nan 8.230 nan 0.000 0.447 545 L N -0.546 120.723 121.223 0.077 0.000 2.131 545 L HA -0.128 4.212 4.340 0.000 0.000 0.210 545 L C 1.909 178.808 176.870 0.048 0.000 1.092 545 L CA 1.577 56.444 54.840 0.045 0.000 0.759 545 L CB -0.674 41.399 42.059 0.022 0.000 0.903 545 L HN 0.226 nan 8.230 nan 0.000 0.435 546 S N -0.562 115.181 115.700 0.071 0.000 3.811 546 S HA 0.114 4.584 4.470 0.000 0.000 0.205 546 S C 1.041 175.668 174.600 0.045 0.000 1.445 546 S CA -0.304 57.932 58.200 0.060 0.000 1.097 546 S CB -0.835 62.413 63.200 0.080 0.000 1.350 546 S HN 0.335 nan 8.310 nan 0.000 0.471 547 L N 1.346 122.590 121.223 0.035 0.000 2.558 547 L HA 0.442 4.782 4.340 0.000 0.000 0.225 547 L C 1.111 177.994 176.870 0.021 0.000 1.128 547 L CA 0.565 55.421 54.840 0.026 0.000 0.868 547 L CB -0.178 41.895 42.059 0.023 0.000 1.006 547 L HN 0.512 nan 8.230 nan 0.000 0.454 555 M N 0.822 120.509 119.600 0.146 0.000 2.435 555 M HA 0.064 4.544 4.480 0.000 0.000 0.265 555 M C 0.329 176.733 176.300 0.173 0.000 1.104 555 M CA 0.602 55.983 55.300 0.135 0.000 1.140 555 M CB -0.746 31.913 32.600 0.098 0.000 1.372 555 M HN 0.772 nan 8.290 nan 0.000 0.456 556 D N 2.458 123.039 120.400 0.300 0.000 3.205 556 D HA -0.222 4.418 4.640 0.000 0.000 0.227 556 D C -0.312 175.996 176.300 0.014 0.000 1.171 556 D CA 0.517 54.617 54.000 0.166 0.000 0.929 556 D CB -0.953 39.962 40.800 0.192 0.000 0.900 556 D HN 0.380 nan 8.370 nan 0.000 0.404 557 D N 1.025 121.428 120.400 0.005 0.000 2.615 557 D HA 0.204 4.844 4.640 0.000 0.000 0.236 557 D C 1.630 177.874 176.300 -0.094 0.000 1.233 557 D CA -0.287 53.718 54.000 0.009 0.000 0.829 557 D CB 0.123 40.974 40.800 0.087 0.000 1.024 557 D HN 0.385 nan 8.370 nan 0.000 0.490 558 R N 0.351 120.632 120.500 -0.364 0.000 2.081 558 R HA -0.129 4.211 4.340 0.000 0.000 0.235 558 R C 2.049 178.252 176.300 -0.162 0.000 1.131 558 R CA 1.331 57.174 56.100 -0.428 0.000 0.960 558 R CB 0.085 30.060 30.300 -0.542 0.000 0.856 558 R HN 0.109 nan 8.270 nan 0.000 0.436 559 K N -0.302 120.053 120.400 -0.076 0.000 2.002 559 K HA -0.264 4.056 4.320 0.000 0.000 0.209 559 K C 2.137 178.746 176.600 0.015 0.000 1.048 559 K CA 1.937 58.213 56.287 -0.018 0.000 0.930 559 K CB -0.537 31.966 32.500 0.005 0.000 0.714 559 K HN 0.393 nan 8.250 nan 0.000 0.438 560 H N 1.062 120.112 119.070 -0.035 0.000 2.390 560 H HA -0.124 4.432 4.556 0.000 0.000 0.298 560 H C 1.392 176.717 175.328 -0.005 0.000 1.106 560 H CA 2.019 58.061 56.048 -0.010 0.000 1.297 560 H CB 0.239 29.999 29.762 -0.004 0.000 1.375 560 H HN 0.260 nan 8.280 nan 0.000 0.509 561 K N -0.167 120.182 120.400 -0.084 0.000 2.228 561 K HA -0.019 4.301 4.320 0.000 0.000 0.202 561 K C 2.286 178.818 176.600 -0.113 0.000 1.051 561 K CA 0.467 56.679 56.287 -0.125 0.000 0.960 561 K CB 0.455 32.937 32.500 -0.031 0.000 0.743 561 K HN 0.207 nan 8.250 nan 0.000 0.458 562 I N 1.240 121.759 120.570 -0.085 0.000 2.142 562 I HA -0.297 3.873 4.170 0.000 0.000 0.240 562 I C 2.313 178.436 176.117 0.010 0.000 1.078 562 I CA 1.266 62.545 61.300 -0.035 0.000 1.343 562 I CB -1.183 36.811 38.000 -0.010 0.000 1.046 562 I HN 0.210 nan 8.210 nan 0.000 0.405 563 C N 0.361 119.652 119.300 -0.014 0.000 2.422 563 C HA -0.099 4.361 4.460 0.000 0.000 0.279 563 C C 3.159 178.166 174.990 0.029 0.000 1.305 563 C CA 0.902 59.941 59.018 0.034 0.000 1.757 563 C CB -0.950 26.793 27.740 0.006 0.000 1.962 563 C HN 0.511 nan 8.230 nan 0.000 0.499 564 S N 1.054 116.701 115.700 -0.087 0.000 2.348 564 S HA -0.179 4.291 4.470 0.000 0.000 0.221 564 S C 1.823 176.423 174.600 0.000 0.000 1.033 564 S CA 1.657 59.804 58.200 -0.089 0.000 1.010 564 S CB -0.360 62.731 63.200 -0.182 0.000 0.891 564 S HN 0.593 nan 8.310 nan 0.000 0.442 565 M N -0.276 119.336 119.600 0.021 0.000 2.149 565 M HA -0.171 4.309 4.480 0.000 0.000 0.261 565 M C 2.127 178.504 176.300 0.128 0.000 1.064 565 M CA 1.713 57.054 55.300 0.067 0.000 1.102 565 M CB -0.560 32.077 32.600 0.061 0.000 1.369 565 M HN 0.378 nan 8.290 nan 0.000 0.408 566 Y N 2.137 122.453 120.300 0.028 0.000 2.153 566 Y HA -0.235 4.316 4.550 0.000 0.000 0.289 566 Y C 2.215 178.144 175.900 0.050 0.000 1.127 566 Y CA 2.006 60.132 58.100 0.043 0.000 1.131 566 Y CB -0.390 38.085 38.460 0.025 0.000 0.995 566 Y HN 0.427 nan 8.280 nan 0.000 0.505 567 D N -1.001 119.359 120.400 -0.067 0.000 2.378 567 D HA -0.117 4.523 4.640 0.000 0.000 0.227 567 D C 1.130 177.380 176.300 -0.083 0.000 1.012 567 D CA 0.653 54.563 54.000 -0.151 0.000 0.905 567 D CB -0.647 40.135 40.800 -0.031 0.000 0.895 567 D HN 0.293 nan 8.370 nan 0.000 0.532 568 N N 0.195 118.888 118.700 -0.012 0.000 2.173 568 N HA 0.061 4.801 4.740 0.000 0.000 0.184 568 N C 1.896 177.514 175.510 0.180 0.000 1.025 568 N CA 0.698 53.797 53.050 0.081 0.000 0.852 568 N CB -0.185 38.355 38.487 0.090 0.000 0.998 568 N HN 0.217 nan 8.380 nan 0.000 0.427 569 L N -0.078 121.207 121.223 0.104 0.000 2.093 569 L HA 0.011 4.352 4.340 0.000 0.000 0.208 569 L C 0.216 177.186 176.870 0.167 0.000 1.085 569 L CA 0.876 55.832 54.840 0.193 0.000 0.755 569 L CB -0.031 42.153 42.059 0.208 0.000 0.904 569 L HN 0.000 nan 8.230 nan 0.000 0.435 570 R N 0.936 121.351 120.500 -0.141 0.000 2.587 570 R HA 0.368 4.708 4.340 0.000 0.000 0.283 570 R C 0.076 176.265 176.300 -0.184 0.000 1.472 570 R CA -0.234 55.740 56.100 -0.209 0.000 1.578 570 R CB 0.367 30.354 30.300 -0.521 0.000 1.130 570 R HN 0.016 nan 8.270 nan 0.000 0.602 579 P HA 0.120 nan 4.420 nan 0.000 0.272 579 P C -0.385 176.917 177.300 0.002 0.000 1.254 579 P CA -0.304 62.785 63.100 -0.018 0.000 0.795 579 P CB 0.966 32.645 31.700 -0.036 0.000 1.022 580 S N -1.222 114.488 115.700 0.018 0.000 2.690 580 S HA 0.182 4.652 4.470 0.000 0.000 0.291 580 S C 0.583 175.230 174.600 0.079 0.000 1.138 580 S CA -0.602 57.621 58.200 0.039 0.000 1.013 580 S CB 0.777 63.999 63.200 0.036 0.000 1.053 580 S HN 0.297 nan 8.310 nan 0.000 0.539 581 D N 1.406 121.854 120.400 0.080 0.000 2.277 581 D HA -0.005 4.635 4.640 0.000 0.000 0.208 581 D C 1.156 177.548 176.300 0.153 0.000 0.962 581 D CA 0.728 54.804 54.000 0.127 0.000 0.865 581 D CB -0.112 40.746 40.800 0.096 0.000 0.939 581 D HN 0.522 nan 8.370 nan 0.000 0.510 582 D N 0.022 120.486 120.400 0.105 0.000 2.103 582 D HA -0.221 4.419 4.640 0.000 0.000 0.190 582 D C 1.887 178.264 176.300 0.129 0.000 0.997 582 D CA 1.220 55.274 54.000 0.090 0.000 0.833 582 D CB -0.704 40.136 40.800 0.066 0.000 0.961 582 D HN 0.337 nan 8.370 nan 0.000 0.447 583 H N -0.522 118.590 119.070 0.070 0.000 2.353 583 H HA -0.160 4.396 4.556 0.000 0.000 0.298 583 H C 1.897 177.289 175.328 0.108 0.000 1.103 583 H CA 1.744 57.835 56.048 0.070 0.000 1.293 583 H CB -0.451 29.345 29.762 0.058 0.000 1.372 583 H HN 0.150 nan 8.280 nan 0.000 0.501 584 F N -0.192 119.771 119.950 0.021 0.000 2.149 584 F HA -0.072 4.455 4.527 -0.000 0.000 0.294 584 F C 2.285 178.084 175.800 -0.002 0.000 1.095 584 F CA 1.118 59.107 58.000 -0.018 0.000 1.276 584 F CB -0.724 38.301 39.000 0.043 0.000 1.023 584 F HN 0.026 nan 8.300 nan 0.000 0.480 585 V N 0.963 120.885 119.914 0.013 0.000 2.324 585 V HA -0.377 3.743 4.120 0.000 0.000 0.250 585 V C 2.318 178.357 176.094 -0.091 0.000 1.060 585 V CA 2.416 64.696 62.300 -0.034 0.000 1.042 585 V CB -0.945 30.962 31.823 0.139 0.000 0.650 585 V HN 0.447 nan 8.190 nan 0.000 0.450 586 Q N -0.558 119.199 119.800 -0.071 0.000 2.084 586 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 586 Q C 2.226 178.128 176.000 -0.164 0.000 0.978 586 Q CA 1.791 57.550 55.803 -0.072 0.000 0.844 586 Q CB -0.273 28.427 28.738 -0.062 0.000 0.898 586 Q HN 0.593 nan 8.270 nan 0.000 0.426 587 I N 0.264 120.673 120.570 -0.269 0.000 2.454 587 I HA -0.211 3.959 4.170 0.000 0.000 0.254 587 I C 1.633 177.571 176.117 -0.297 0.000 1.156 587 I CA 0.701 61.833 61.300 -0.280 0.000 1.433 587 I CB -0.121 37.690 38.000 -0.315 0.000 1.082 587 I HN 0.292 nan 8.210 nan 0.000 0.432 588 M N -0.743 118.627 119.600 -0.384 0.000 2.505 588 M HA 0.057 4.537 4.480 0.000 0.000 0.230 588 M C 1.255 177.434 176.300 -0.201 0.000 1.153 588 M CA 0.484 55.591 55.300 -0.323 0.000 0.997 588 M CB -0.551 31.797 32.600 -0.421 0.000 1.606 588 M HN 0.315 nan 8.290 nan 0.000 0.481 589 C N -0.356 118.842 119.300 -0.170 0.000 3.230 589 C HA 0.384 4.844 4.460 0.000 0.000 0.300 589 C C 1.242 176.151 174.990 -0.134 0.000 1.292 589 C CA -0.520 58.404 59.018 -0.157 0.000 1.707 589 C CB 0.056 27.717 27.740 -0.131 0.000 2.181 589 C HN 0.270 nan 8.230 nan 0.000 0.655 590 I N 1.675 122.170 120.570 -0.126 0.000 2.331 590 I HA 0.218 4.388 4.170 0.000 0.000 0.292 590 I C 1.634 177.690 176.117 -0.102 0.000 0.998 590 I CA -0.220 61.016 61.300 -0.106 0.000 1.267 590 I CB 0.789 38.731 38.000 -0.098 0.000 1.386 590 I HN 0.182 nan 8.210 nan 0.000 0.476 591 R N 5.491 125.935 120.500 -0.092 0.000 2.119 591 R HA -0.229 4.111 4.340 0.000 0.000 0.246 591 R C 1.908 178.164 176.300 -0.074 0.000 1.146 591 R CA 1.992 58.042 56.100 -0.083 0.000 0.962 591 R CB 0.025 30.281 30.300 -0.074 0.000 0.863 591 R HN 0.591 nan 8.270 nan 0.000 0.442 592 K N -0.933 119.419 120.400 -0.081 0.000 2.103 592 K HA -0.051 4.269 4.320 0.000 0.000 0.204 592 K C 1.944 178.522 176.600 -0.037 0.000 1.052 592 K CA 1.276 57.515 56.287 -0.080 0.000 0.945 592 K CB -0.197 32.218 32.500 -0.141 0.000 0.722 592 K HN 0.340 nan 8.250 nan 0.000 0.443 593 G N 1.105 109.871 108.800 -0.056 0.000 2.422 593 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 593 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 593 G C 1.301 176.173 174.900 -0.047 0.000 1.146 593 G CA 0.765 45.836 45.100 -0.049 0.000 0.769 593 G HN 0.237 nan 8.290 nan 0.000 0.547 594 K N -0.178 120.176 120.400 -0.075 0.000 2.025 594 K HA 0.024 4.345 4.320 0.000 0.000 0.207 594 K C 2.480 179.056 176.600 -0.039 0.000 1.049 594 K CA 0.936 57.176 56.287 -0.078 0.000 0.933 594 K CB -0.151 32.282 32.500 -0.112 0.000 0.714 594 K HN 0.188 nan 8.250 nan 0.000 0.438 595 R N 0.524 121.013 120.500 -0.019 0.000 2.280 595 R HA -0.006 4.335 4.340 0.000 0.000 0.207 595 R C 1.963 178.309 176.300 0.076 0.000 1.043 595 R CA 0.880 56.990 56.100 0.017 0.000 1.006 595 R CB 0.037 30.350 30.300 0.021 0.000 0.885 595 R HN 0.247 nan 8.270 nan 0.000 0.467 596 M N -0.384 119.274 119.600 0.096 0.000 2.412 596 M HA -0.042 4.438 4.480 0.000 0.000 0.263 596 M C 1.681 178.038 176.300 0.096 0.000 1.122 596 M CA 0.913 56.306 55.300 0.155 0.000 1.179 596 M CB 0.332 33.064 32.600 0.220 0.000 1.335 596 M HN 0.029 nan 8.290 nan 0.000 0.465 597 V N 1.287 121.246 119.914 0.076 0.000 2.469 597 V HA -0.246 3.874 4.120 0.000 0.000 0.251 597 V C 2.643 178.752 176.094 0.024 0.000 1.064 597 V CA 1.871 64.226 62.300 0.093 0.000 1.066 597 V CB -1.366 30.541 31.823 0.140 0.000 0.667 597 V HN 0.629 nan 8.190 nan 0.000 0.461 598 A N 0.013 122.820 122.820 -0.023 0.000 1.933 598 A HA -0.175 4.145 4.320 0.000 0.000 0.218 598 A C 2.340 179.898 177.584 -0.044 0.000 1.175 598 A CA 1.354 53.338 52.037 -0.089 0.000 0.628 598 A CB -0.353 18.602 19.000 -0.074 0.000 0.814 598 A HN 0.495 nan 8.150 nan 0.000 0.444 599 R N -0.537 119.977 120.500 0.023 0.000 2.200 599 R HA 0.140 4.480 4.340 0.000 0.000 0.208 599 R C 1.728 178.132 176.300 0.173 0.000 1.033 599 R CA 1.009 57.152 56.100 0.071 0.000 1.000 599 R CB -0.379 29.969 30.300 0.080 0.000 0.906 599 R HN 0.610 nan 8.270 nan 0.000 0.462 600 I N 0.720 121.387 120.570 0.161 0.000 2.584 600 I HA -0.164 4.006 4.170 0.000 0.000 0.255 600 I C 2.207 178.454 176.117 0.217 0.000 1.145 600 I CA 0.681 62.139 61.300 0.263 0.000 1.462 600 I CB -0.258 37.850 38.000 0.180 0.000 1.102 600 I HN 0.012 nan 8.210 nan 0.000 0.433 601 L N 1.524 122.784 121.223 0.061 0.000 2.043 601 L HA -0.160 4.180 4.340 0.000 0.000 0.212 601 L C -0.095 176.745 176.870 -0.050 0.000 1.075 601 L CA 1.705 56.541 54.840 -0.006 0.000 0.752 601 L CB -1.958 40.021 42.059 -0.134 0.000 0.891 601 L HN 0.224 nan 8.230 nan 0.000 0.432 602 P HA -0.196 nan 4.420 nan 0.000 0.218 602 P C 1.327 178.435 177.300 -0.320 0.000 1.148 602 P CA 1.674 64.590 63.100 -0.307 0.000 0.822 602 P CB -0.098 31.286 31.700 -0.527 0.000 0.784 603 F N -0.875 119.074 119.950 -0.001 0.000 2.615 603 F HA 0.110 4.638 4.527 0.000 0.000 0.297 603 F C 1.732 177.522 175.800 -0.017 0.000 1.124 603 F CA 0.041 58.038 58.000 -0.005 0.000 1.451 603 F CB -0.772 38.227 39.000 -0.002 0.000 1.103 603 F HN -0.219 nan 8.300 nan 0.000 0.569 604 L N -0.158 121.138 121.223 0.121 0.000 2.453 604 L HA 0.158 4.498 4.340 0.000 0.000 0.261 604 L C 1.038 177.896 176.870 -0.019 0.000 1.179 604 L CA -0.475 54.387 54.840 0.037 0.000 0.813 604 L CB 0.686 42.762 42.059 0.027 0.000 1.110 604 L HN -0.037 nan 8.230 nan 0.000 0.466 605 S N 0.235 115.882 115.700 -0.088 0.000 2.579 605 S HA 0.031 4.501 4.470 0.000 0.000 0.275 605 S C 1.188 175.747 174.600 -0.069 0.000 1.345 605 S CA -0.300 57.847 58.200 -0.087 0.000 1.031 605 S CB 1.158 64.277 63.200 -0.135 0.000 0.892 605 S HN 0.666 nan 8.310 nan 0.000 0.529 606 T N 3.183 117.717 114.554 -0.035 0.000 2.652 606 T HA -0.162 4.188 4.350 0.000 0.000 0.267 606 T C 1.707 176.397 174.700 -0.016 0.000 1.039 606 T CA 1.807 63.906 62.100 -0.003 0.000 1.153 606 T CB -0.636 68.241 68.868 0.014 0.000 0.863 606 T HN 0.865 nan 8.240 nan 0.000 0.428 607 E N 0.970 121.146 120.200 -0.040 0.000 2.070 607 E HA -0.267 4.083 4.350 0.000 0.000 0.197 607 E C 2.273 178.830 176.600 -0.071 0.000 1.004 607 E CA 1.432 57.806 56.400 -0.043 0.000 0.805 607 E CB -0.110 29.560 29.700 -0.050 0.000 0.744 607 E HN 0.595 nan 8.360 nan 0.000 0.451 608 Q N 0.018 119.708 119.800 -0.184 0.000 2.020 608 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 608 Q C 2.315 178.274 176.000 -0.068 0.000 0.982 608 Q CA 1.541 57.137 55.803 -0.345 0.000 0.838 608 Q CB -0.265 27.993 28.738 -0.800 0.000 0.899 608 Q HN 0.381 nan 8.270 nan 0.000 0.423 609 A N 1.254 124.060 122.820 -0.024 0.000 1.908 609 A HA -0.190 4.131 4.320 0.000 0.000 0.218 609 A C 2.318 179.982 177.584 0.134 0.000 1.181 609 A CA 1.811 53.902 52.037 0.089 0.000 0.627 609 A CB -0.909 18.143 19.000 0.086 0.000 0.818 609 A HN 0.424 nan 8.150 nan 0.000 0.445 610 A N -0.287 122.579 122.820 0.076 0.000 1.972 610 A HA -0.156 4.164 4.320 0.000 0.000 0.219 610 A C 1.798 179.404 177.584 0.036 0.000 1.169 610 A CA 2.090 54.161 52.037 0.057 0.000 0.635 610 A CB -0.606 18.412 19.000 0.029 0.000 0.810 610 A HN 0.583 nan 8.150 nan 0.000 0.446 611 D N -0.094 120.333 120.400 0.043 0.000 2.144 611 D HA -0.136 4.504 4.640 0.000 0.000 0.200 611 D C 1.672 177.956 176.300 -0.026 0.000 0.978 611 D CA 1.169 55.189 54.000 0.032 0.000 0.833 611 D CB -0.114 40.750 40.800 0.106 0.000 0.961 611 D HN 0.294 nan 8.370 nan 0.000 0.470 612 I N 0.431 121.007 120.570 0.010 0.000 2.315 612 I HA -0.142 4.028 4.170 0.000 0.000 0.248 612 I C 2.291 178.430 176.117 0.036 0.000 1.117 612 I CA 0.591 61.833 61.300 -0.096 0.000 1.404 612 I CB -1.075 36.988 38.000 0.105 0.000 1.071 612 I HN 0.217 nan 8.210 nan 0.000 0.419 613 L N 0.195 121.476 121.223 0.096 0.000 2.072 613 L HA -0.098 4.242 4.340 0.000 0.000 0.205 613 L C 2.396 179.197 176.870 -0.115 0.000 1.079 613 L CA 1.670 56.426 54.840 -0.141 0.000 0.752 613 L CB -0.644 41.264 42.059 -0.251 0.000 0.906 613 L HN 0.039 nan 8.230 nan 0.000 0.436 614 M N -0.696 118.868 119.600 -0.061 0.000 2.073 614 M HA -0.216 4.264 4.480 0.000 0.000 0.258 614 M C 2.155 178.448 176.300 -0.012 0.000 1.070 614 M CA 2.356 57.630 55.300 -0.043 0.000 1.103 614 M CB -1.362 31.219 32.600 -0.032 0.000 1.321 614 M HN 0.305 nan 8.290 nan 0.000 0.405 615 T N -0.116 114.423 114.554 -0.025 0.000 2.833 615 T HA -0.103 4.247 4.350 0.000 0.000 0.269 615 T C 1.724 176.523 174.700 0.165 0.000 1.054 615 T CA 1.754 63.868 62.100 0.023 0.000 1.135 615 T CB -0.311 68.484 68.868 -0.122 0.000 0.869 615 T HN 0.428 nan 8.240 nan 0.000 0.466 616 T N 2.040 116.703 114.554 0.182 0.000 2.639 616 T HA 0.033 4.383 4.350 0.000 0.000 0.261 616 T C 2.492 177.287 174.700 0.159 0.000 1.053 616 T CA 1.133 63.392 62.100 0.264 0.000 1.158 616 T CB -0.670 68.350 68.868 0.254 0.000 0.863 616 T HN 0.411 nan 8.240 nan 0.000 0.413 617 A N 1.742 124.600 122.820 0.063 0.000 1.917 617 A HA -0.184 4.136 4.320 0.000 0.000 0.219 617 A C 2.286 179.959 177.584 0.148 0.000 1.182 617 A CA 2.020 54.096 52.037 0.066 0.000 0.633 617 A CB -0.696 18.295 19.000 -0.015 0.000 0.819 617 A HN 0.417 nan 8.150 nan 0.000 0.448 618 R N -0.091 120.480 120.500 0.119 0.000 2.127 618 R HA -0.104 4.236 4.340 0.000 0.000 0.238 618 R C 0.297 176.722 176.300 0.208 0.000 1.134 618 R CA 1.672 57.854 56.100 0.137 0.000 0.975 618 R CB -0.205 30.140 30.300 0.075 0.000 0.865 618 R HN 0.645 nan 8.270 nan 0.000 0.447 619 N N 0.498 119.313 118.700 0.192 0.000 2.338 619 N HA -0.019 4.722 4.740 0.000 0.000 0.251 619 N C 0.628 176.242 175.510 0.174 0.000 1.199 619 N CA -0.138 53.027 53.050 0.191 0.000 0.879 619 N CB 0.857 39.462 38.487 0.197 0.000 1.159 619 N HN 0.095 nan 8.380 nan 0.000 0.514 620 L N 2.603 123.893 121.223 0.112 0.000 2.017 620 L HA 0.058 4.398 4.340 0.000 0.000 0.208 620 L C -0.894 175.968 176.870 -0.013 0.000 1.073 620 L CA 2.009 56.885 54.840 0.059 0.000 0.745 620 L CB -1.093 40.993 42.059 0.045 0.000 0.894 620 L HN -0.025 nan 8.230 nan 0.000 0.432 621 P HA -0.231 nan 4.420 nan 0.000 0.216 621 P C 1.632 178.955 177.300 0.038 0.000 1.150 621 P CA 1.575 64.608 63.100 -0.112 0.000 0.843 621 P CB -0.212 31.377 31.700 -0.185 0.000 0.787 622 F N -0.041 119.882 119.950 -0.045 0.000 2.128 622 F HA -0.067 4.460 4.527 0.000 0.000 0.295 622 F C 2.018 177.804 175.800 -0.024 0.000 1.100 622 F CA 1.239 59.226 58.000 -0.021 0.000 1.260 622 F CB -0.942 38.057 39.000 -0.003 0.000 1.009 622 F HN -0.283 nan 8.300 nan 0.000 0.476 623 L N -0.082 121.142 121.223 0.002 0.000 2.127 623 L HA -0.253 4.087 4.340 0.000 0.000 0.211 623 L C 2.444 179.230 176.870 -0.140 0.000 1.089 623 L CA 1.229 56.008 54.840 -0.102 0.000 0.757 623 L CB -0.777 41.288 42.059 0.010 0.000 0.899 623 L HN 0.218 nan 8.230 nan 0.000 0.434 624 I N -0.087 120.434 120.570 -0.081 0.000 2.179 624 I HA -0.300 3.870 4.170 0.000 0.000 0.242 624 I C 2.570 178.617 176.117 -0.116 0.000 1.088 624 I CA 1.401 62.663 61.300 -0.065 0.000 1.357 624 I CB -0.243 37.744 38.000 -0.021 0.000 1.051 624 I HN 0.235 nan 8.210 nan 0.000 0.409 625 K N 0.767 121.067 120.400 -0.167 0.000 2.009 625 K HA -0.177 4.143 4.320 0.000 0.000 0.210 625 K C 1.850 178.313 176.600 -0.228 0.000 1.049 625 K CA 1.199 57.373 56.287 -0.189 0.000 0.929 625 K CB -0.199 32.166 32.500 -0.226 0.000 0.714 625 K HN 0.096 nan 8.250 nan 0.000 0.440 626 K N 1.040 121.230 120.400 -0.351 0.000 2.574 626 K HA -0.109 4.211 4.320 0.000 0.000 0.193 626 K C 0.549 177.033 176.600 -0.193 0.000 1.035 626 K CA 0.972 57.081 56.287 -0.298 0.000 0.982 626 K CB -0.075 32.190 32.500 -0.391 0.000 0.795 626 K HN 0.216 nan 8.250 nan 0.000 0.491 627 D N -0.725 119.577 120.400 -0.164 0.000 2.501 627 D HA 0.211 4.851 4.640 0.000 0.000 0.224 627 D C 1.167 177.414 176.300 -0.088 0.000 1.202 627 D CA 0.086 54.013 54.000 -0.122 0.000 0.829 627 D CB 0.450 41.174 40.800 -0.126 0.000 1.023 627 D HN 0.020 nan 8.370 nan 0.000 0.499 628 A N -0.036 122.733 122.820 -0.085 0.000 1.898 628 A HA -0.186 4.134 4.320 0.000 0.000 0.216 628 A C 1.999 179.553 177.584 -0.049 0.000 1.181 628 A CA 1.344 53.346 52.037 -0.058 0.000 0.620 628 A CB -0.281 18.685 19.000 -0.057 0.000 0.819 628 A HN 0.252 nan 8.150 nan 0.000 0.442 629 Q N 0.152 119.918 119.800 -0.056 0.000 2.020 629 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 629 Q C 1.653 177.625 176.000 -0.046 0.000 0.974 629 Q CA 1.657 57.432 55.803 -0.047 0.000 0.829 629 Q CB -0.170 28.538 28.738 -0.050 0.000 0.894 629 Q HN 0.618 nan 8.270 nan 0.000 0.433 630 D N 0.750 121.115 120.400 -0.058 0.000 2.084 630 D HA -0.130 4.510 4.640 0.000 0.000 0.196 630 D C -0.076 176.193 176.300 -0.052 0.000 0.985 630 D CA 0.886 54.852 54.000 -0.058 0.000 0.826 630 D CB -0.058 40.697 40.800 -0.075 0.000 0.978 630 D HN 0.263 nan 8.370 nan 0.000 0.456 631 E N -0.551 119.615 120.200 -0.057 0.000 2.297 631 E HA -0.178 4.172 4.350 0.000 0.000 0.228 631 E C 0.741 177.310 176.600 -0.052 0.000 1.213 631 E CA 0.056 56.429 56.400 -0.045 0.000 0.712 631 E CB -1.180 28.507 29.700 -0.022 0.000 1.202 631 E HN 0.276 nan 8.360 nan 0.000 0.376 632 V N -3.625 116.240 119.914 -0.081 0.000 3.578 632 V HA 0.154 4.274 4.120 0.000 0.000 0.290 632 V C 1.732 177.739 176.094 -0.146 0.000 1.376 632 V CA 0.231 62.480 62.300 -0.085 0.000 1.083 632 V CB 0.005 31.782 31.823 -0.075 0.000 0.911 632 V HN 0.328 nan 8.190 nan 0.000 0.433 633 L N 0.435 121.524 121.223 -0.222 0.000 2.042 633 L HA -0.036 4.304 4.340 0.000 0.000 0.210 633 L C -0.074 176.467 176.870 -0.549 0.000 1.076 633 L CA 1.994 56.537 54.840 -0.494 0.000 0.749 633 L CB -1.472 40.220 42.059 -0.611 0.000 0.893 633 L HN 0.373 nan 8.230 nan 0.000 0.432 634 P HA -0.147 nan 4.420 nan 0.000 0.226 634 P C 1.534 178.889 177.300 0.092 0.000 1.146 634 P CA 1.051 64.227 63.100 0.127 0.000 0.773 634 P CB -0.412 31.364 31.700 0.126 0.000 0.772 635 C N -3.479 115.811 119.300 -0.017 0.000 2.514 635 C HA 0.166 4.626 4.460 0.000 0.000 0.271 635 C C 2.229 177.213 174.990 -0.009 0.000 1.399 635 C CA -0.165 58.852 59.018 -0.001 0.000 1.765 635 C CB -1.985 25.742 27.740 -0.023 0.000 1.893 635 C HN 0.080 nan 8.230 nan 0.000 0.531 636 L N 0.608 121.812 121.223 -0.031 0.000 2.492 636 L HA 0.047 4.387 4.340 0.000 0.000 0.223 636 L C 2.751 179.727 176.870 0.176 0.000 1.132 636 L CA 0.300 55.113 54.840 -0.044 0.000 0.850 636 L CB -0.518 41.537 42.059 -0.007 0.000 0.966 636 L HN 0.369 nan 8.230 nan 0.000 0.454 637 L N -0.705 120.743 121.223 0.375 0.000 2.083 637 L HA -0.199 4.141 4.340 0.000 0.000 0.209 637 L C 2.533 179.537 176.870 0.225 0.000 1.083 637 L CA 1.799 56.907 54.840 0.446 0.000 0.752 637 L CB -0.392 41.904 42.059 0.395 0.000 0.899 637 L HN 0.294 nan 8.230 nan 0.000 0.433 638 S N -0.102 115.672 115.700 0.124 0.000 2.345 638 S HA -0.054 4.416 4.470 0.000 0.000 0.220 638 S C -0.261 174.364 174.600 0.041 0.000 1.031 638 S CA 1.203 59.449 58.200 0.075 0.000 0.996 638 S CB -0.795 62.433 63.200 0.047 0.000 0.882 638 S HN 0.260 nan 8.310 nan 0.000 0.445 639 P HA -0.032 nan 4.420 nan 0.000 0.216 639 P C 0.828 178.103 177.300 -0.040 0.000 1.150 639 P CA 0.977 64.016 63.100 -0.101 0.000 0.837 639 P CB -0.125 31.426 31.700 -0.249 0.000 0.786 640 F N -0.408 119.576 119.950 0.057 0.000 2.259 640 F HA -0.070 4.457 4.527 0.000 0.000 0.298 640 F C 2.448 178.210 175.800 -0.063 0.000 1.088 640 F CA 0.998 59.015 58.000 0.028 0.000 1.358 640 F CB -1.334 37.715 39.000 0.081 0.000 1.040 640 F HN -0.121 nan 8.300 nan 0.000 0.505 641 S N 0.372 116.136 115.700 0.106 0.000 2.348 641 S HA -0.138 4.332 4.470 0.000 0.000 0.221 641 S C 2.282 176.779 174.600 -0.172 0.000 1.033 641 S CA 1.006 59.138 58.200 -0.113 0.000 1.010 641 S CB -0.570 62.631 63.200 0.001 0.000 0.891 641 S HN 0.252 nan 8.310 nan 0.000 0.442 642 L N 0.851 122.096 121.223 0.037 0.000 2.043 642 L HA -0.169 4.171 4.340 0.000 0.000 0.212 642 L C 2.458 179.309 176.870 -0.032 0.000 1.075 642 L CA 1.048 55.930 54.840 0.070 0.000 0.752 642 L CB -0.656 41.471 42.059 0.113 0.000 0.891 642 L HN 0.303 nan 8.230 nan 0.000 0.432 643 L N 0.050 121.297 121.223 0.040 0.000 2.012 643 L HA -0.229 4.111 4.340 0.000 0.000 0.210 643 L C 2.363 179.221 176.870 -0.019 0.000 1.073 643 L CA 1.746 56.632 54.840 0.077 0.000 0.748 643 L CB -0.397 41.748 42.059 0.143 0.000 0.891 643 L HN 0.112 nan 8.230 nan 0.000 0.431 644 L N -1.667 119.475 121.223 -0.135 0.000 2.191 644 L HA -0.212 4.128 4.340 0.000 0.000 0.212 644 L C 1.657 178.376 176.870 -0.253 0.000 1.103 644 L CA 0.739 55.446 54.840 -0.220 0.000 0.769 644 L CB -0.546 41.308 42.059 -0.342 0.000 0.908 644 L HN 0.310 nan 8.230 nan 0.000 0.438 645 Y N -1.684 118.485 120.300 -0.219 0.000 2.502 645 Y HA 0.008 4.559 4.550 0.001 0.000 0.295 645 Y C 1.598 177.272 175.900 -0.376 0.000 1.193 645 Y CA 0.189 58.094 58.100 -0.326 0.000 1.295 645 Y CB -0.378 37.827 38.460 -0.425 0.000 1.059 645 Y HN 0.215 nan 8.280 nan 0.000 0.514 646 H N -1.936 117.213 119.070 0.132 0.000 3.398 646 H HA 0.324 4.879 4.556 -0.000 0.000 0.260 646 H C -0.107 175.257 175.328 0.059 0.000 1.189 646 H CA -0.218 55.882 56.048 0.087 0.000 1.145 646 H CB 0.432 30.237 29.762 0.072 0.000 1.599 646 H HN 0.115 nan 8.280 nan 0.000 0.615 647 L N 4.064 125.368 121.223 0.135 0.000 2.312 647 L HA 0.292 4.632 4.340 0.000 0.000 0.281 647 L C -1.717 175.208 176.870 0.091 0.000 1.070 647 L CA -1.765 53.131 54.840 0.093 0.000 0.805 647 L CB 0.994 43.087 42.059 0.057 0.000 1.174 647 L HN -0.096 nan 8.230 nan 0.000 0.434 648 P HA -0.050 nan 4.420 nan 0.000 0.271 648 P C 0.527 177.890 177.300 0.105 0.000 1.238 648 P CA -0.152 62.996 63.100 0.081 0.000 0.794 648 P CB 0.707 32.443 31.700 0.060 0.000 0.959 649 S N 0.099 115.880 115.700 0.136 0.000 2.370 649 S HA -0.136 4.334 4.470 0.000 0.000 0.226 649 S C 1.782 176.465 174.600 0.139 0.000 1.033 649 S CA 1.838 60.177 58.200 0.233 0.000 1.011 649 S CB -1.151 62.220 63.200 0.284 0.000 0.852 649 S HN 0.361 nan 8.310 nan 0.000 0.457 650 V N 0.208 120.165 119.914 0.072 0.000 2.332 650 V HA -0.096 4.024 4.120 0.000 0.000 0.248 650 V C 2.263 178.343 176.094 -0.023 0.000 1.055 650 V CA 2.284 64.590 62.300 0.009 0.000 1.038 650 V CB -1.496 30.334 31.823 0.011 0.000 0.651 650 V HN 0.447 nan 8.190 nan 0.000 0.450 651 S N 0.665 116.366 115.700 0.001 0.000 2.387 651 S HA 0.076 4.547 4.470 0.000 0.000 0.226 651 S C 1.925 176.502 174.600 -0.038 0.000 1.026 651 S CA 1.466 59.657 58.200 -0.015 0.000 0.972 651 S CB -0.308 62.896 63.200 0.007 0.000 0.814 651 S HN 0.502 nan 8.310 nan 0.000 0.477 652 I N 2.124 122.690 120.570 -0.008 0.000 2.394 652 I HA -0.089 4.081 4.170 0.000 0.000 0.251 652 I C 2.240 178.242 176.117 -0.193 0.000 1.136 652 I CA 1.303 62.590 61.300 -0.021 0.000 1.425 652 I CB -1.982 36.116 38.000 0.163 0.000 1.079 652 I HN 0.265 nan 8.210 nan 0.000 0.425 653 T N 0.513 114.901 114.554 -0.276 0.000 2.812 653 T HA -0.084 4.266 4.350 0.000 0.000 0.264 653 T C 2.171 176.697 174.700 -0.290 0.000 1.042 653 T CA 1.569 63.392 62.100 -0.462 0.000 1.140 653 T CB -0.115 68.490 68.868 -0.438 0.000 0.870 653 T HN 0.248 nan 8.240 nan 0.000 0.445 654 S N 1.463 117.054 115.700 -0.182 0.000 2.368 654 S HA 0.044 4.515 4.470 0.000 0.000 0.225 654 S C 2.038 176.561 174.600 -0.128 0.000 1.030 654 S CA 0.842 58.962 58.200 -0.133 0.000 0.999 654 S CB -0.448 62.699 63.200 -0.088 0.000 0.844 654 S HN 0.330 nan 8.310 nan 0.000 0.459 655 L N 0.882 122.030 121.223 -0.126 0.000 2.056 655 L HA -0.046 4.294 4.340 0.000 0.000 0.207 655 L C 2.241 179.032 176.870 -0.131 0.000 1.078 655 L CA 0.946 55.717 54.840 -0.116 0.000 0.749 655 L CB -0.485 41.507 42.059 -0.111 0.000 0.901 655 L HN 0.266 nan 8.230 nan 0.000 0.433 656 L N -0.658 120.459 121.223 -0.177 0.000 2.131 656 L HA -0.201 4.139 4.340 0.000 0.000 0.210 656 L C 2.743 179.516 176.870 -0.162 0.000 1.092 656 L CA 1.231 55.961 54.840 -0.185 0.000 0.759 656 L CB -0.269 41.613 42.059 -0.294 0.000 0.903 656 L HN 0.190 nan 8.230 nan 0.000 0.435 657 R N -1.217 119.179 120.500 -0.173 0.000 2.119 657 R HA -0.081 4.259 4.340 0.000 0.000 0.222 657 R C 2.311 178.532 176.300 -0.132 0.000 1.088 657 R CA 0.627 56.639 56.100 -0.148 0.000 0.984 657 R CB -0.030 30.181 30.300 -0.148 0.000 0.884 657 R HN 0.297 nan 8.270 nan 0.000 0.447 658 Q N 0.201 119.932 119.800 -0.116 0.000 2.187 658 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 658 Q C 2.007 177.960 176.000 -0.079 0.000 0.957 658 Q CA 0.930 56.672 55.803 -0.101 0.000 0.857 658 Q CB 0.068 28.767 28.738 -0.064 0.000 0.929 658 Q HN 0.212 nan 8.270 nan 0.000 0.453 659 L N -0.134 121.067 121.223 -0.036 0.000 2.068 659 L HA -0.028 4.312 4.340 0.000 0.000 0.204 659 L C 2.115 179.046 176.870 0.102 0.000 1.076 659 L CA 1.486 56.369 54.840 0.070 0.000 0.753 659 L CB -0.313 41.741 42.059 -0.008 0.000 0.910 659 L HN 0.101 nan 8.230 nan 0.000 0.439 660 M N -1.049 118.540 119.600 -0.018 0.000 2.200 660 M HA -0.085 4.395 4.480 0.000 0.000 0.265 660 M C 1.314 177.567 176.300 -0.079 0.000 1.066 660 M CA 1.233 56.526 55.300 -0.011 0.000 1.127 660 M CB -0.535 32.039 32.600 -0.042 0.000 1.379 660 M HN 0.572 nan 8.290 nan 0.000 0.420 661 N N -0.124 118.446 118.700 -0.216 0.000 1.210 661 N HA -0.242 4.499 4.740 0.000 0.000 0.127 661 N C -0.857 174.578 175.510 -0.125 0.000 0.844 661 N CA 0.718 53.608 53.050 -0.266 0.000 0.899 661 N CB -0.807 37.403 38.487 -0.462 0.000 1.086 661 N HN 0.125 nan 8.380 nan 0.000 0.588 662 L N 1.451 122.620 121.223 -0.090 0.000 2.360 662 L HA 0.521 4.861 4.340 0.000 0.000 0.271 662 L C -2.147 174.715 176.870 -0.013 0.000 1.057 662 L CA -1.631 53.184 54.840 -0.042 0.000 0.803 662 L CB 1.323 43.362 42.059 -0.033 0.000 1.207 662 L HN 0.444 nan 8.230 nan 0.000 0.445 663 P HA 0.077 nan 4.420 nan 0.000 0.268 663 P C 0.653 177.961 177.300 0.014 0.000 1.205 663 P CA 0.564 63.670 63.100 0.011 0.000 0.771 663 P CB 0.768 32.476 31.700 0.013 0.000 0.858 664 G N 1.387 110.200 108.800 0.021 0.000 2.234 664 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 664 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 664 G C 0.685 175.603 174.900 0.029 0.000 0.987 664 G CA 0.372 45.485 45.100 0.021 0.000 0.625 664 G HN 0.580 nan 8.290 nan 0.000 0.532 675 H N 0.416 119.500 119.070 0.023 0.000 2.321 675 H HA -0.066 4.490 4.556 0.000 0.000 0.300 675 H C 1.843 177.183 175.328 0.021 0.000 1.087 675 H CA 1.787 57.851 56.048 0.027 0.000 1.319 675 H CB -0.017 29.758 29.762 0.021 0.000 1.379 675 H HN 0.038 nan 8.280 nan 0.000 0.501 676 L N 0.289 121.665 121.223 0.254 0.000 2.027 676 L HA -0.117 4.223 4.340 0.000 0.000 0.206 676 L C 2.216 179.132 176.870 0.075 0.000 1.074 676 L CA 2.217 57.157 54.840 0.167 0.000 0.745 676 L CB -1.054 41.067 42.059 0.102 0.000 0.898 676 L HN 0.342 nan 8.230 nan 0.000 0.433 677 T N 0.027 114.614 114.554 0.056 0.000 2.803 677 T HA -0.150 4.200 4.350 0.000 0.000 0.269 677 T C 1.896 176.605 174.700 0.016 0.000 1.052 677 T CA 1.190 63.308 62.100 0.031 0.000 1.136 677 T CB -0.496 68.389 68.868 0.027 0.000 0.864 677 T HN 0.521 nan 8.240 nan 0.000 0.467 678 A N 1.326 124.147 122.820 0.002 0.000 1.930 678 A HA -0.020 4.301 4.320 0.000 0.000 0.217 678 A C 2.642 180.212 177.584 -0.024 0.000 1.175 678 A CA 1.659 53.682 52.037 -0.024 0.000 0.627 678 A CB -0.804 18.156 19.000 -0.066 0.000 0.815 678 A HN 0.507 nan 8.150 nan 0.000 0.443 679 V N -2.509 117.389 119.914 -0.026 0.000 2.788 679 V HA 0.031 4.151 4.120 0.000 0.000 0.251 679 V C 2.055 178.149 176.094 0.000 0.000 1.068 679 V CA 1.400 63.691 62.300 -0.014 0.000 1.090 679 V CB -0.610 31.206 31.823 -0.012 0.000 0.710 679 V HN 0.412 nan 8.190 nan 0.000 0.467 680 L N -0.190 121.038 121.223 0.009 0.000 2.240 680 L HA 0.007 4.347 4.340 0.000 0.000 0.211 680 L C 2.729 179.606 176.870 0.010 0.000 1.106 680 L CA 1.348 56.194 54.840 0.010 0.000 0.793 680 L CB -0.408 41.660 42.059 0.014 0.000 0.927 680 L HN 0.383 nan 8.230 nan 0.000 0.446 681 Q N -0.685 119.122 119.800 0.011 0.000 2.403 681 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 681 Q C 0.451 176.462 176.000 0.019 0.000 0.932 681 Q CA -0.061 55.750 55.803 0.013 0.000 0.945 681 Q CB 0.238 28.982 28.738 0.010 0.000 1.045 681 Q HN 0.419 nan 8.270 nan 0.000 0.511 682 N N 0.836 119.551 118.700 0.025 0.000 2.456 682 N HA 0.072 4.812 4.740 0.000 0.000 0.288 682 N C 0.460 176.004 175.510 0.057 0.000 1.059 682 N CA -0.152 52.927 53.050 0.048 0.000 0.946 682 N CB 0.912 39.440 38.487 0.070 0.000 1.150 682 N HN -0.037 nan 8.380 nan 0.000 0.479 683 K N 2.198 122.645 120.400 0.078 0.000 2.002 683 K HA -0.167 4.153 4.320 0.000 0.000 0.209 683 K C 1.667 178.331 176.600 0.108 0.000 1.048 683 K CA 1.383 57.719 56.287 0.082 0.000 0.930 683 K CB -0.246 32.306 32.500 0.086 0.000 0.714 683 K HN 0.554 nan 8.250 nan 0.000 0.438 684 F N 1.652 121.615 119.950 0.022 0.000 2.102 684 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 684 F C 2.108 177.924 175.800 0.026 0.000 1.105 684 F CA 1.758 59.778 58.000 0.033 0.000 1.239 684 F CB -0.775 38.250 39.000 0.042 0.000 0.991 684 F HN 0.021 nan 8.300 nan 0.000 0.474 685 G N 1.015 109.805 108.800 -0.017 0.000 2.491 685 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 685 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 685 G C 1.598 176.393 174.900 -0.174 0.000 1.180 685 G CA 1.165 46.185 45.100 -0.133 0.000 0.774 685 G HN 0.468 nan 8.290 nan 0.000 0.562 686 L N 0.933 122.106 121.223 -0.083 0.000 2.017 686 L HA 0.025 4.365 4.340 0.000 0.000 0.208 686 L C 2.897 179.716 176.870 -0.085 0.000 1.073 686 L CA 2.531 57.337 54.840 -0.056 0.000 0.745 686 L CB -0.771 41.282 42.059 -0.011 0.000 0.894 686 L HN 0.171 nan 8.230 nan 0.000 0.432 687 S N -0.341 115.295 115.700 -0.106 0.000 2.359 687 S HA -0.204 4.267 4.470 0.000 0.000 0.224 687 S C 1.831 176.327 174.600 -0.175 0.000 1.035 687 S CA 1.720 59.859 58.200 -0.101 0.000 1.018 687 S CB -0.665 62.498 63.200 -0.061 0.000 0.876 687 S HN 0.493 nan 8.310 nan 0.000 0.448 688 L N 1.760 122.769 121.223 -0.356 0.000 1.989 688 L HA -0.070 4.270 4.340 0.000 0.000 0.211 688 L C 2.136 178.874 176.870 -0.220 0.000 1.071 688 L CA 1.590 56.203 54.840 -0.379 0.000 0.749 688 L CB -0.862 40.806 42.059 -0.652 0.000 0.890 688 L HN 0.314 nan 8.230 nan 0.000 0.431 689 L N -0.679 120.439 121.223 -0.176 0.000 2.051 689 L HA -0.253 4.087 4.340 0.000 0.000 0.214 689 L C 2.320 179.161 176.870 -0.049 0.000 1.076 689 L CA 1.990 56.775 54.840 -0.091 0.000 0.758 689 L CB -0.738 41.290 42.059 -0.050 0.000 0.890 689 L HN 0.354 nan 8.230 nan 0.000 0.433 690 L N -1.363 119.838 121.223 -0.038 0.000 2.046 690 L HA -0.235 4.105 4.340 0.000 0.000 0.208 690 L C 2.505 179.359 176.870 -0.028 0.000 1.077 690 L CA 1.168 56.007 54.840 -0.001 0.000 0.747 690 L CB -0.558 41.514 42.059 0.022 0.000 0.896 690 L HN 0.273 nan 8.230 nan 0.000 0.432 691 I N -0.277 120.255 120.570 -0.064 0.000 2.226 691 I HA -0.282 3.888 4.170 0.000 0.000 0.245 691 I C 2.401 178.456 176.117 -0.103 0.000 1.100 691 I CA 1.425 62.665 61.300 -0.100 0.000 1.374 691 I CB -0.444 37.440 38.000 -0.193 0.000 1.057 691 I HN 0.099 nan 8.210 nan 0.000 0.413 692 L N -0.622 120.549 121.223 -0.086 0.000 1.970 692 L HA -0.259 4.081 4.340 0.000 0.000 0.212 692 L C 2.547 179.483 176.870 0.110 0.000 1.071 692 L CA 1.537 56.365 54.840 -0.019 0.000 0.751 692 L CB -0.644 41.385 42.059 -0.051 0.000 0.889 692 L HN 0.221 nan 8.230 nan 0.000 0.432 693 L N -0.791 120.480 121.223 0.079 0.000 2.013 693 L HA -0.313 4.028 4.340 0.000 0.000 0.212 693 L C 2.875 179.728 176.870 -0.028 0.000 1.073 693 L CA 1.602 56.505 54.840 0.106 0.000 0.753 693 L CB -0.737 41.324 42.059 0.003 0.000 0.890 693 L HN 0.373 nan 8.230 nan 0.000 0.432 694 S N 0.017 115.677 115.700 -0.068 0.000 2.381 694 S HA -0.255 4.215 4.470 0.000 0.000 0.230 694 S C 2.100 176.639 174.600 -0.102 0.000 1.052 694 S CA 1.389 59.535 58.200 -0.089 0.000 1.068 694 S CB -0.229 62.977 63.200 0.011 0.000 0.918 694 S HN 0.319 nan 8.310 nan 0.000 0.448 695 R N 0.714 121.196 120.500 -0.030 0.000 2.341 695 R HA -0.005 4.335 4.340 0.000 0.000 0.213 695 R C 2.334 178.414 176.300 -0.366 0.000 1.082 695 R CA 0.853 56.926 56.100 -0.045 0.000 1.017 695 R CB -1.488 28.874 30.300 0.104 0.000 0.860 695 R HN 0.631 nan 8.270 nan 0.000 0.473 696 G N 1.011 109.376 108.800 -0.726 0.000 2.404 696 G HA2 -0.267 3.694 3.960 0.000 0.000 0.215 696 G HA3 -0.267 3.694 3.960 0.000 0.000 0.215 696 G C 1.237 175.546 174.900 -0.985 0.000 1.174 696 G CA 0.319 44.354 45.100 -1.775 0.000 0.780 696 G HN 0.388 nan 8.290 nan 0.000 0.537 697 E N 0.709 120.603 120.200 -0.510 0.000 2.481 697 E HA -0.052 4.298 4.350 0.000 0.000 0.195 697 E C 0.371 176.823 176.600 -0.245 0.000 1.047 697 E CA 0.166 56.383 56.400 -0.305 0.000 0.867 697 E CB -0.105 29.477 29.700 -0.197 0.000 0.858 697 E HN 0.222 nan 8.360 nan 0.000 0.513 698 D N 0.818 121.064 120.400 -0.257 0.000 2.494 698 D HA 0.049 4.690 4.640 0.000 0.000 0.249 698 D C -0.041 176.163 176.300 -0.159 0.000 1.223 698 D CA 0.151 54.054 54.000 -0.163 0.000 0.865 698 D CB -0.186 40.555 40.800 -0.098 0.000 0.974 698 D HN 0.233 nan 8.370 nan 0.000 0.491 699 L N 1.309 122.408 121.223 -0.207 0.000 2.436 699 L HA 0.054 4.394 4.340 0.000 0.000 0.244 699 L C 0.441 177.258 176.870 -0.088 0.000 1.396 699 L CA -0.034 54.718 54.840 -0.146 0.000 1.217 699 L CB -1.278 40.684 42.059 -0.162 0.000 1.420 699 L HN 0.164 nan 8.230 nan 0.000 0.434 712 N N 0.929 119.702 118.700 0.122 0.000 2.166 712 N HA -0.091 4.649 4.740 0.000 0.000 0.186 712 N C 1.026 176.595 175.510 0.098 0.000 1.019 712 N CA 1.797 54.911 53.050 0.107 0.000 0.856 712 N CB 0.283 38.812 38.487 0.071 0.000 0.993 712 N HN 0.580 nan 8.380 nan 0.000 0.426 713 Q N -1.572 118.261 119.800 0.055 0.000 2.083 713 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 713 Q C 1.800 177.759 176.000 -0.068 0.000 0.969 713 Q CA 1.394 57.172 55.803 -0.041 0.000 0.838 713 Q CB -0.225 28.435 28.738 -0.131 0.000 0.900 713 Q HN 0.476 nan 8.270 nan 0.000 0.436 714 W N 0.610 121.899 121.300 -0.020 0.000 2.355 714 W HA -0.224 4.436 4.660 0.001 0.000 0.309 714 W C 2.745 179.181 176.519 -0.139 0.000 1.206 714 W CA 1.861 59.163 57.345 -0.072 0.000 1.284 714 W CB -0.474 28.967 29.460 -0.031 0.000 1.145 714 W HN 0.271 nan 8.180 nan 0.000 0.502 715 T N -1.588 113.113 114.554 0.245 0.000 2.759 715 T HA -0.299 4.051 4.350 0.000 0.000 0.269 715 T C 1.502 176.203 174.700 0.002 0.000 1.042 715 T CA 1.689 63.868 62.100 0.132 0.000 1.140 715 T CB -0.467 68.582 68.868 0.302 0.000 0.864 715 T HN 0.189 nan 8.240 nan 0.000 0.455 716 E N 1.893 122.163 120.200 0.116 0.000 2.017 716 E HA -0.130 4.220 4.350 0.000 0.000 0.193 716 E C 2.317 178.940 176.600 0.037 0.000 0.997 716 E CA 2.175 58.654 56.400 0.133 0.000 0.804 716 E CB -0.805 28.934 29.700 0.065 0.000 0.757 716 E HN 0.538 nan 8.360 nan 0.000 0.448 717 V N -1.087 118.777 119.914 -0.083 0.000 2.913 717 V HA -0.108 4.012 4.120 0.000 0.000 0.260 717 V C 2.078 178.100 176.094 -0.121 0.000 1.098 717 V CA 1.520 63.742 62.300 -0.130 0.000 1.121 717 V CB -0.424 31.232 31.823 -0.278 0.000 0.714 717 V HN 0.200 nan 8.190 nan 0.000 0.487 718 M N -0.502 118.965 119.600 -0.222 0.000 2.334 718 M HA 0.190 4.670 4.480 0.000 0.000 0.266 718 M C 1.970 178.110 176.300 -0.268 0.000 1.082 718 M CA 1.324 56.372 55.300 -0.421 0.000 1.141 718 M CB -0.968 30.897 32.600 -1.225 0.000 1.380 718 M HN 0.475 nan 8.290 nan 0.000 0.440 719 F N -0.177 119.773 119.950 -0.001 0.000 2.367 719 F HA 0.039 4.566 4.527 0.000 0.000 0.298 719 F C 2.317 178.137 175.800 0.033 0.000 1.094 719 F CA 0.803 58.840 58.000 0.060 0.000 1.409 719 F CB -0.740 38.313 39.000 0.088 0.000 1.064 719 F HN 0.078 nan 8.300 nan 0.000 0.528 720 M N -0.619 119.082 119.600 0.168 0.000 2.123 720 M HA -0.101 4.379 4.480 0.000 0.000 0.263 720 M C 2.593 178.933 176.300 0.067 0.000 1.069 720 M CA 1.561 56.916 55.300 0.093 0.000 1.133 720 M CB -0.783 31.844 32.600 0.044 0.000 1.356 720 M HN 0.145 nan 8.290 nan 0.000 0.415 721 A N 0.941 123.792 122.820 0.052 0.000 1.865 721 A HA -0.211 4.109 4.320 0.000 0.000 0.217 721 A C 2.267 179.890 177.584 0.065 0.000 1.191 721 A CA 2.748 54.822 52.037 0.062 0.000 0.623 721 A CB -1.454 17.599 19.000 0.089 0.000 0.826 721 A HN 0.615 nan 8.150 nan 0.000 0.444 722 T N -2.284 112.322 114.554 0.087 0.000 2.746 722 T HA -0.158 4.192 4.350 0.000 0.000 0.267 722 T C 1.979 176.694 174.700 0.026 0.000 1.039 722 T CA 1.312 63.431 62.100 0.032 0.000 1.142 722 T CB -0.399 68.533 68.868 0.108 0.000 0.866 722 T HN 0.491 nan 8.240 nan 0.000 0.444 723 R N 0.839 121.383 120.500 0.074 0.000 2.091 723 R HA -0.058 4.282 4.340 0.000 0.000 0.238 723 R C 2.788 179.102 176.300 0.023 0.000 1.136 723 R CA 1.611 57.743 56.100 0.053 0.000 0.959 723 R CB -0.190 30.151 30.300 0.068 0.000 0.856 723 R HN 0.483 nan 8.270 nan 0.000 0.437 724 E N 0.649 120.862 120.200 0.023 0.000 2.107 724 E HA -0.112 4.238 4.350 0.000 0.000 0.191 724 E C 2.107 178.704 176.600 -0.005 0.000 0.982 724 E CA 0.824 57.232 56.400 0.012 0.000 0.809 724 E CB -0.089 29.622 29.700 0.019 0.000 0.756 724 E HN 0.350 nan 8.360 nan 0.000 0.459 725 L N 0.433 121.643 121.223 -0.022 0.000 2.275 725 L HA -0.089 4.251 4.340 0.000 0.000 0.215 725 L C 2.401 179.229 176.870 -0.070 0.000 1.119 725 L CA 0.480 55.285 54.840 -0.058 0.000 0.790 725 L CB -0.198 41.790 42.059 -0.118 0.000 0.919 725 L HN 0.083 nan 8.230 nan 0.000 0.443 726 L N -0.909 120.281 121.223 -0.055 0.000 2.162 726 L HA -0.091 4.249 4.340 0.000 0.000 0.205 726 L C 2.731 179.587 176.870 -0.023 0.000 1.086 726 L CA 0.694 55.507 54.840 -0.044 0.000 0.778 726 L CB -0.211 41.831 42.059 -0.028 0.000 0.928 726 L HN 0.189 nan 8.230 nan 0.000 0.446 727 R N 0.446 120.938 120.500 -0.012 0.000 2.062 727 R HA -0.087 4.253 4.340 0.000 0.000 0.229 727 R C 0.941 177.237 176.300 -0.005 0.000 1.128 727 R CA 0.444 56.541 56.100 -0.005 0.000 0.960 727 R CB -0.115 30.186 30.300 0.002 0.000 0.855 727 R HN 0.063 nan 8.270 nan 0.000 0.432 728 I N 2.849 123.416 120.570 -0.006 0.000 2.821 728 I HA -0.010 4.160 4.170 0.000 0.000 0.294 728 I C -2.215 173.899 176.117 -0.006 0.000 1.210 728 I CA -1.830 59.467 61.300 -0.004 0.000 1.430 728 I CB 0.589 38.587 38.000 -0.003 0.000 1.356 728 I HN 0.128 nan 8.210 nan 0.000 0.563 729 P HA -0.027 nan 4.420 nan 0.000 0.265 729 P C -0.084 177.213 177.300 -0.004 0.000 1.187 729 P CA 0.048 63.146 63.100 -0.003 0.000 0.766 729 P CB 0.543 32.243 31.700 0.000 0.000 0.820 730 Q N 3.617 123.414 119.800 -0.005 0.000 2.170 730 Q HA -0.165 4.175 4.340 0.000 0.000 0.203 730 Q C 1.796 177.795 176.000 -0.001 0.000 0.976 730 Q CA 2.287 58.087 55.803 -0.005 0.000 0.858 730 Q CB -0.947 27.788 28.738 -0.005 0.000 0.907 730 Q HN 0.521 nan 8.270 nan 0.000 0.433 731 A N -0.613 122.207 122.820 0.000 0.000 2.119 731 A HA 0.269 4.589 4.320 0.000 0.000 0.216 731 A C 2.046 179.632 177.584 0.004 0.000 1.152 731 A CA 1.062 53.100 52.037 0.002 0.000 0.708 731 A CB -0.486 18.515 19.000 0.002 0.000 0.805 731 A HN 0.438 nan 8.150 nan 0.000 0.460 732 A N -0.646 122.176 122.820 0.003 0.000 2.072 732 A HA 0.364 4.685 4.320 0.000 0.000 0.216 732 A C 0.956 178.544 177.584 0.006 0.000 1.156 732 A CA -0.055 51.985 52.037 0.005 0.000 0.701 732 A CB -0.269 18.733 19.000 0.005 0.000 0.816 732 A HN 0.411 nan 8.150 nan 0.000 0.458 733 L N 0.997 122.222 121.223 0.004 0.000 2.453 733 L HA 0.309 4.649 4.340 0.000 0.000 0.272 733 L C 0.910 177.785 176.870 0.009 0.000 1.182 733 L CA -0.573 54.270 54.840 0.005 0.000 0.858 733 L CB 0.951 43.010 42.059 0.001 0.000 1.120 733 L HN 0.373 nan 8.230 nan 0.000 0.474 734 A N 4.722 127.550 122.820 0.013 0.000 2.327 734 A HA 0.184 4.504 4.320 0.000 0.000 0.255 734 A C 0.064 177.660 177.584 0.020 0.000 1.099 734 A CA -0.371 51.676 52.037 0.018 0.000 0.801 734 A CB 0.293 19.306 19.000 0.023 0.000 1.062 734 A HN 0.728 nan 8.150 nan 0.000 0.496 735 K N 2.016 122.430 120.400 0.024 0.000 2.250 735 K HA 0.265 4.585 4.320 0.000 0.000 0.280 735 K C -2.406 174.213 176.600 0.031 0.000 1.098 735 K CA -1.858 54.444 56.287 0.025 0.000 0.916 735 K CB 0.368 32.882 32.500 0.024 0.000 1.209 735 K HN 0.437 nan 8.250 nan 0.000 0.461 736 P HA -0.078 nan 4.420 nan 0.000 0.264 736 P C 0.689 178.013 177.300 0.039 0.000 1.183 736 P CA 0.316 63.436 63.100 0.032 0.000 0.763 736 P CB 0.609 32.329 31.700 0.033 0.000 0.807 737 I N 0.940 121.538 120.570 0.047 0.000 2.226 737 I HA -0.184 3.986 4.170 0.000 0.000 0.245 737 I C 1.467 177.613 176.117 0.049 0.000 1.100 737 I CA 1.510 62.844 61.300 0.055 0.000 1.374 737 I CB -0.446 37.601 38.000 0.078 0.000 1.057 737 I HN 0.463 nan 8.210 nan 0.000 0.413 738 S N -0.167 115.562 115.700 0.047 0.000 2.651 738 S HA 0.684 5.155 4.470 0.000 0.000 0.279 738 S C -0.870 173.757 174.600 0.045 0.000 1.148 738 S CA -0.849 57.379 58.200 0.047 0.000 0.837 738 S CB 2.901 66.135 63.200 0.056 0.000 1.138 738 S HN -0.011 nan 8.310 nan 0.000 0.478 739 I N 1.690 122.288 120.570 0.048 0.000 2.500 739 I HA 0.411 4.581 4.170 0.000 0.000 0.286 739 I C -2.755 173.392 176.117 0.049 0.000 1.063 739 I CA -1.934 59.396 61.300 0.050 0.000 1.062 739 I CB 1.356 39.387 38.000 0.052 0.000 1.223 739 I HN 0.541 nan 8.210 nan 0.000 0.435 740 P HA 0.127 nan 4.420 nan 0.000 0.264 740 P C 1.157 178.469 177.300 0.019 0.000 1.193 740 P CA 0.052 63.180 63.100 0.047 0.000 0.763 740 P CB 0.501 32.230 31.700 0.049 0.000 0.810 741 T N -1.600 112.957 114.554 0.006 0.000 3.035 741 T HA -0.133 4.217 4.350 0.000 0.000 0.268 741 T C 1.080 175.772 174.700 -0.013 0.000 1.109 741 T CA 0.833 62.933 62.100 -0.000 0.000 1.119 741 T CB -0.581 68.282 68.868 -0.009 0.000 0.900 741 T HN 0.444 nan 8.240 nan 0.000 0.503 742 N N 0.970 119.650 118.700 -0.033 0.000 2.322 742 N HA 0.125 4.865 4.740 0.000 0.000 0.194 742 N C 1.536 176.986 175.510 -0.100 0.000 1.126 742 N CA -0.153 52.862 53.050 -0.058 0.000 0.845 742 N CB -0.504 37.940 38.487 -0.072 0.000 0.976 742 N HN 0.359 nan 8.380 nan 0.000 0.475 743 L N 0.313 121.477 121.223 -0.098 0.000 1.989 743 L HA -0.154 4.186 4.340 0.000 0.000 0.211 743 L C 2.084 178.855 176.870 -0.164 0.000 1.071 743 L CA 1.176 55.884 54.840 -0.220 0.000 0.749 743 L CB -0.288 41.731 42.059 -0.067 0.000 0.890 743 L HN -0.007 nan 8.230 nan 0.000 0.431 744 V N -1.352 118.598 119.914 0.060 0.000 2.392 744 V HA -0.314 3.806 4.120 0.000 0.000 0.249 744 V C 2.622 178.769 176.094 0.088 0.000 1.059 744 V CA 2.026 64.422 62.300 0.160 0.000 1.051 744 V CB -0.530 31.363 31.823 0.116 0.000 0.658 744 V HN 0.442 nan 8.190 nan 0.000 0.455 745 S N -0.374 115.331 115.700 0.007 0.000 2.402 745 S HA -0.132 4.338 4.470 0.000 0.000 0.229 745 S C 1.858 176.440 174.600 -0.030 0.000 1.021 745 S CA 1.600 59.794 58.200 -0.010 0.000 0.974 745 S CB -0.252 62.928 63.200 -0.034 0.000 0.800 745 S HN 0.473 nan 8.310 nan 0.000 0.484 746 L N 0.624 121.780 121.223 -0.112 0.000 2.005 746 L HA 0.123 4.463 4.340 0.000 0.000 0.207 746 L C 1.814 178.689 176.870 0.008 0.000 1.072 746 L CA 1.997 56.750 54.840 -0.146 0.000 0.744 746 L CB -1.002 40.832 42.059 -0.375 0.000 0.895 746 L HN 0.280 nan 8.230 nan 0.000 0.433 747 F N 0.490 120.493 119.950 0.089 0.000 2.202 747 F HA -0.181 4.346 4.527 0.000 0.000 0.301 747 F C 2.912 178.789 175.800 0.128 0.000 1.082 747 F CA 1.229 59.297 58.000 0.115 0.000 1.313 747 F CB -1.564 37.475 39.000 0.065 0.000 1.024 747 F HN 0.380 nan 8.300 nan 0.000 0.495 748 S N 0.354 116.199 115.700 0.242 0.000 2.440 748 S HA -0.190 4.280 4.470 0.000 0.000 0.238 748 S C 1.939 176.591 174.600 0.086 0.000 1.010 748 S CA 0.883 59.167 58.200 0.140 0.000 0.972 748 S CB -0.543 62.705 63.200 0.079 0.000 0.774 748 S HN 0.462 nan 8.310 nan 0.000 0.501 749 R N -0.721 119.816 120.500 0.061 0.000 2.161 749 R HA 0.139 4.479 4.340 0.000 0.000 0.213 749 R C 0.759 176.884 176.300 -0.292 0.000 1.055 749 R CA 0.991 56.987 56.100 -0.172 0.000 0.996 749 R CB -0.191 29.896 30.300 -0.355 0.000 0.901 749 R HN 0.564 nan 8.270 nan 0.000 0.456 750 Y N -0.592 119.749 120.300 0.068 0.000 2.531 750 Y HA 0.319 4.869 4.550 -0.000 0.000 0.249 750 Y C -0.023 176.029 175.900 0.252 0.000 1.168 750 Y CA -0.386 57.775 58.100 0.103 0.000 1.226 750 Y CB 1.210 39.585 38.460 -0.143 0.000 1.177 750 Y HN -0.288 nan 8.280 nan 0.000 0.527 751 V N 0.289 120.374 119.914 0.286 0.000 3.048 751 V HA 0.186 4.306 4.120 0.000 0.000 0.303 751 V C -0.830 175.344 176.094 0.133 0.000 1.214 751 V CA -1.440 60.989 62.300 0.216 0.000 0.984 751 V CB 2.349 34.285 31.823 0.188 0.000 1.054 751 V HN 0.140 nan 8.190 nan 0.000 0.430 752 D N 2.485 122.944 120.400 0.097 0.000 2.369 752 D HA 0.086 4.726 4.640 0.000 0.000 0.241 752 D C 1.075 177.408 176.300 0.054 0.000 1.271 752 D CA -0.430 53.608 54.000 0.064 0.000 0.942 752 D CB 0.719 41.547 40.800 0.046 0.000 1.129 752 D HN 0.416 nan 8.370 nan 0.000 0.476 753 R N -0.372 120.152 120.500 0.040 0.000 2.081 753 R HA -0.174 4.166 4.340 0.000 0.000 0.235 753 R C 2.163 178.479 176.300 0.027 0.000 1.131 753 R CA 2.001 58.121 56.100 0.034 0.000 0.960 753 R CB -0.759 29.556 30.300 0.026 0.000 0.856 753 R HN 0.687 nan 8.270 nan 0.000 0.436 754 Q N 0.303 120.117 119.800 0.022 0.000 1.993 754 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 754 Q C 1.751 177.757 176.000 0.010 0.000 0.984 754 Q CA 2.016 57.828 55.803 0.015 0.000 0.837 754 Q CB -0.031 28.714 28.738 0.012 0.000 0.902 754 Q HN 0.335 nan 8.270 nan 0.000 0.423 755 K N 0.239 120.647 120.400 0.014 0.000 2.152 755 K HA -0.180 4.140 4.320 0.000 0.000 0.206 755 K C 2.086 178.678 176.600 -0.012 0.000 1.048 755 K CA 0.920 57.208 56.287 0.001 0.000 0.933 755 K CB -0.192 32.317 32.500 0.015 0.000 0.721 755 K HN 0.153 nan 8.250 nan 0.000 0.447 756 L N 1.862 123.093 121.223 0.014 0.000 2.046 756 L HA -0.175 4.165 4.340 0.000 0.000 0.208 756 L C 1.262 178.135 176.870 0.006 0.000 1.077 756 L CA 1.830 56.683 54.840 0.021 0.000 0.747 756 L CB -0.536 41.561 42.059 0.063 0.000 0.896 756 L HN 0.168 nan 8.230 nan 0.000 0.432 757 N N -1.102 117.603 118.700 0.009 0.000 2.381 757 N HA -0.141 4.600 4.740 0.000 0.000 0.182 757 N C 1.848 177.353 175.510 -0.009 0.000 1.025 757 N CA 0.886 53.939 53.050 0.006 0.000 0.888 757 N CB -0.095 38.397 38.487 0.009 0.000 0.965 757 N HN 0.367 nan 8.380 nan 0.000 0.438 758 L N 0.560 121.770 121.223 -0.021 0.000 2.072 758 L HA -0.094 4.246 4.340 0.000 0.000 0.205 758 L C 2.042 178.879 176.870 -0.056 0.000 1.079 758 L CA 0.798 55.619 54.840 -0.032 0.000 0.752 758 L CB -0.259 41.780 42.059 -0.033 0.000 0.906 758 L HN 0.198 nan 8.230 nan 0.000 0.436 759 L N -0.481 120.685 121.223 -0.096 0.000 2.046 759 L HA -0.228 4.112 4.340 0.000 0.000 0.208 759 L C 2.511 179.332 176.870 -0.080 0.000 1.077 759 L CA 1.359 56.104 54.840 -0.159 0.000 0.747 759 L CB -0.512 41.338 42.059 -0.348 0.000 0.896 759 L HN 0.268 nan 8.230 nan 0.000 0.432 760 E N -0.533 119.648 120.200 -0.032 0.000 2.058 760 E HA -0.213 4.138 4.350 0.000 0.000 0.194 760 E C 2.121 178.723 176.600 0.004 0.000 0.997 760 E CA 1.869 58.275 56.400 0.010 0.000 0.801 760 E CB -0.180 29.535 29.700 0.025 0.000 0.746 760 E HN 0.447 nan 8.360 nan 0.000 0.450 761 T N 0.800 115.351 114.554 -0.006 0.000 2.777 761 T HA -0.133 4.218 4.350 0.000 0.000 0.266 761 T C 1.812 176.507 174.700 -0.008 0.000 1.040 761 T CA 1.123 63.221 62.100 -0.004 0.000 1.141 761 T CB -0.055 68.810 68.868 -0.006 0.000 0.868 761 T HN 0.055 nan 8.240 nan 0.000 0.444 762 K N 0.482 120.870 120.400 -0.021 0.000 2.025 762 K HA 0.091 4.411 4.320 0.000 0.000 0.207 762 K C 1.640 178.233 176.600 -0.012 0.000 1.049 762 K CA 0.999 57.272 56.287 -0.023 0.000 0.933 762 K CB -0.075 32.398 32.500 -0.046 0.000 0.714 762 K HN 0.285 nan 8.250 nan 0.000 0.438 763 L N 0.717 121.934 121.223 -0.009 0.000 2.628 763 L HA 0.128 4.469 4.340 0.000 0.000 0.229 763 L C -0.383 176.502 176.870 0.024 0.000 1.137 763 L CA -0.139 54.709 54.840 0.013 0.000 0.909 763 L CB 0.017 42.095 42.059 0.031 0.000 1.137 763 L HN 0.219 nan 8.230 nan 0.000 0.470 764 Q N 1.034 120.844 119.800 0.017 0.000 2.434 764 Q HA -0.191 4.149 4.340 0.000 0.000 0.366 764 Q C 0.508 176.526 176.000 0.031 0.000 1.398 764 Q CA 0.230 56.045 55.803 0.021 0.000 1.074 764 Q CB -1.039 27.710 28.738 0.018 0.000 1.236 764 Q HN 0.543 nan 8.270 nan 0.000 0.329 765 L N -0.189 121.057 121.223 0.038 0.000 2.628 765 L HA 0.166 4.506 4.340 0.000 0.000 0.229 765 L C 0.462 177.355 176.870 0.038 0.000 1.137 765 L CA -0.019 54.850 54.840 0.049 0.000 0.909 765 L CB 0.443 42.546 42.059 0.074 0.000 1.137 765 L HN 0.189 nan 8.230 nan 0.000 0.470 766 V N 0.000 119.932 119.914 0.029 0.000 2.409 766 V HA 0.000 4.120 4.120 0.000 0.000 0.244 766 V CA 0.000 62.314 62.300 0.024 0.000 1.235 766 V CB 0.000 31.835 31.823 0.021 0.000 1.184 766 V HN 0.000 nan 8.190 nan 0.000 0.556