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 2xes_1_B DATA FIRST_RESID 517 DATA SEQUENCE DKRRKTLVII EKTYSLLLDV EDYERRYLLS LEEERPALXD DRKHKICSXY DATA SEQUENCE DNLRGKLPGQ ERPSDDHFVQ IXCIRKGKRX VARILPFLST EQAADILXTT DATA SEQUENCE ARNLPFLIKK DAQDEVLPCL LSPFSLLLYH LPSVSITSLL RQLXNLPGSX DATA SEQUENCE XXXXXXXPHL TAVLQNKFGL SLLLILLSRG EDLQSSDXXX XXTQNNQWTE DATA SEQUENCE VXFXATRELL RIPQAALAKP ISIPTNLVSL FSRYVDRQKL NLLETKLQLV DATA SEQUENCE Q 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 0.000 176.300 176.300 0.001 0.000 2.045 517 D CA 0.000 54.000 54.000 0.000 0.000 0.868 517 D CB 0.000 40.802 40.800 0.003 0.000 0.688 518 K N 0.846 121.247 120.400 0.002 0.000 2.097 518 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 518 K C 2.191 178.786 176.600 -0.009 0.000 1.049 518 K CA 1.178 57.466 56.287 0.002 0.000 0.933 518 K CB 0.034 32.537 32.500 0.004 0.000 0.717 518 K HN 0.024 nan 8.250 nan 0.000 0.442 519 R N 0.404 120.897 120.500 -0.012 0.000 2.115 519 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 519 R C 2.298 178.584 176.300 -0.024 0.000 1.111 519 R CA 1.085 57.171 56.100 -0.022 0.000 0.976 519 R CB -0.030 30.259 30.300 -0.020 0.000 0.870 519 R HN 0.125 nan 8.270 nan 0.000 0.445 520 R N 0.633 121.124 120.500 -0.015 0.000 2.083 520 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 520 R C 1.947 178.241 176.300 -0.011 0.000 1.137 520 R CA 1.888 57.980 56.100 -0.013 0.000 0.951 520 R CB 0.037 30.333 30.300 -0.006 0.000 0.851 520 R HN 0.155 nan 8.270 nan 0.000 0.434 521 K N -0.885 119.512 120.400 -0.005 0.000 2.057 521 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 521 K C 2.078 178.672 176.600 -0.010 0.000 1.049 521 K CA 1.879 58.168 56.287 0.004 0.000 0.931 521 K CB -0.171 32.340 32.500 0.018 0.000 0.714 521 K HN 0.194 nan 8.250 nan 0.000 0.440 522 T N 2.320 116.852 114.554 -0.038 0.000 2.665 522 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 522 T C 1.904 176.570 174.700 -0.057 0.000 1.035 522 T CA 1.310 63.362 62.100 -0.079 0.000 1.151 522 T CB -0.299 68.509 68.868 -0.100 0.000 0.862 522 T HN 0.113 nan 8.240 nan 0.000 0.438 523 L N 0.546 121.742 121.223 -0.044 0.000 2.079 523 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 523 L C 2.660 179.516 176.870 -0.024 0.000 1.081 523 L CA 0.886 55.701 54.840 -0.041 0.000 0.752 523 L CB -0.645 41.390 42.059 -0.039 0.000 0.896 523 L HN 0.152 nan 8.230 nan 0.000 0.433 524 V N -0.346 119.561 119.914 -0.011 0.000 2.295 524 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 524 V C 2.379 178.485 176.094 0.019 0.000 1.049 524 V CA 1.428 63.731 62.300 0.005 0.000 1.024 524 V CB -0.323 31.507 31.823 0.011 0.000 0.648 524 V HN 0.297 nan 8.190 nan 0.000 0.447 525 I N -0.324 120.260 120.570 0.024 0.000 2.264 525 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 525 I C 2.299 178.443 176.117 0.046 0.000 1.111 525 I CA 1.958 63.286 61.300 0.047 0.000 1.382 525 I CB -0.635 37.403 38.000 0.062 0.000 1.060 525 I HN 0.293 nan 8.210 nan 0.000 0.418 526 I N 0.269 120.850 120.570 0.018 0.000 2.202 526 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 526 I C 2.497 178.652 176.117 0.063 0.000 1.091 526 I CA 1.101 62.418 61.300 0.029 0.000 1.368 526 I CB -0.313 37.675 38.000 -0.021 0.000 1.058 526 I HN 0.179 nan 8.210 nan 0.000 0.410 527 E N 1.232 121.451 120.200 0.031 0.000 2.058 527 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 527 E C 2.131 178.790 176.600 0.098 0.000 0.997 527 E CA 1.352 57.781 56.400 0.049 0.000 0.801 527 E CB -0.278 29.430 29.700 0.014 0.000 0.746 527 E HN 0.479 nan 8.360 nan 0.000 0.450 528 K N 0.097 120.540 120.400 0.072 0.000 2.009 528 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 528 K C 2.288 178.934 176.600 0.077 0.000 1.049 528 K CA 1.825 58.152 56.287 0.067 0.000 0.929 528 K CB -0.302 32.229 32.500 0.052 0.000 0.714 528 K HN 0.071 nan 8.250 nan 0.000 0.440 529 T N 0.317 114.924 114.554 0.087 0.000 2.788 529 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 529 T C 1.595 176.350 174.700 0.093 0.000 1.044 529 T CA 1.177 63.326 62.100 0.081 0.000 1.139 529 T CB -0.384 68.540 68.868 0.093 0.000 0.867 529 T HN 0.256 nan 8.240 nan 0.000 0.454 530 Y N 1.490 121.796 120.300 0.010 0.000 2.224 530 Y HA -0.113 4.437 4.550 -0.000 0.000 0.289 530 Y C 2.872 178.774 175.900 0.003 0.000 1.146 530 Y CA 1.296 59.400 58.100 0.008 0.000 1.182 530 Y CB -0.427 38.036 38.460 0.005 0.000 0.983 530 Y HN 0.148 nan 8.280 nan 0.000 0.524 531 S N -0.233 115.543 115.700 0.126 0.000 2.368 531 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 531 S C 2.026 176.605 174.600 -0.036 0.000 1.030 531 S CA 1.533 59.763 58.200 0.049 0.000 0.999 531 S CB -0.533 62.709 63.200 0.071 0.000 0.844 531 S HN 0.525 nan 8.310 nan 0.000 0.459 532 L N 0.834 122.037 121.223 -0.034 0.000 2.046 532 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 532 L C 2.461 179.246 176.870 -0.141 0.000 1.077 532 L CA 0.956 55.756 54.840 -0.067 0.000 0.747 532 L CB -0.575 41.457 42.059 -0.045 0.000 0.896 532 L HN 0.365 nan 8.230 nan 0.000 0.432 533 L N 0.051 121.168 121.223 -0.178 0.000 2.012 533 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 533 L C 2.324 179.026 176.870 -0.279 0.000 1.073 533 L CA 1.812 56.500 54.840 -0.253 0.000 0.748 533 L CB -0.498 41.379 42.059 -0.302 0.000 0.891 533 L HN 0.110 nan 8.230 nan 0.000 0.431 534 L N -0.530 120.520 121.223 -0.288 0.000 2.083 534 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 534 L C 2.469 179.266 176.870 -0.121 0.000 1.083 534 L CA 1.680 56.401 54.840 -0.198 0.000 0.752 534 L CB -0.984 40.984 42.059 -0.151 0.000 0.899 534 L HN 0.460 nan 8.230 nan 0.000 0.433 535 D N 0.235 120.569 120.400 -0.109 0.000 2.117 535 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 535 D C 2.132 178.378 176.300 -0.091 0.000 0.987 535 D CA 1.371 55.331 54.000 -0.067 0.000 0.829 535 D CB 0.301 41.074 40.800 -0.045 0.000 0.961 535 D HN 0.120 nan 8.370 nan 0.000 0.460 536 V N 1.137 120.918 119.914 -0.222 0.000 2.453 536 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 536 V C 2.320 178.172 176.094 -0.403 0.000 1.048 536 V CA 1.455 63.516 62.300 -0.398 0.000 1.049 536 V CB -0.404 30.982 31.823 -0.729 0.000 0.672 536 V HN 0.201 nan 8.190 nan 0.000 0.457 537 E N -0.163 119.857 120.200 -0.299 0.000 2.204 537 E HA -0.264 4.085 4.350 -0.000 0.000 0.195 537 E C 1.655 178.293 176.600 0.062 0.000 0.990 537 E CA 1.423 57.822 56.400 -0.000 0.000 0.821 537 E CB -0.096 29.635 29.700 0.051 0.000 0.750 537 E HN 0.647 nan 8.360 nan 0.000 0.477 538 D N -0.645 119.767 120.400 0.021 0.000 2.349 538 D HA -0.107 4.533 4.640 -0.000 0.000 0.215 538 D C 1.503 177.850 176.300 0.078 0.000 1.016 538 D CA 0.039 54.065 54.000 0.043 0.000 0.870 538 D CB 0.024 40.833 40.800 0.015 0.000 0.917 538 D HN 0.162 nan 8.370 nan 0.000 0.524 539 Y N 1.390 121.675 120.300 -0.025 0.000 2.128 539 Y HA -0.226 4.323 4.550 -0.000 0.000 0.284 539 Y C 1.905 177.844 175.900 0.064 0.000 1.154 539 Y CA 1.825 59.928 58.100 0.005 0.000 1.149 539 Y CB -0.015 38.423 38.460 -0.038 0.000 0.976 539 Y HN -0.064 nan 8.280 nan 0.000 0.505 540 E N 0.486 120.759 120.200 0.121 0.000 2.118 540 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 540 E C 2.290 178.876 176.600 -0.022 0.000 0.992 540 E CA 1.401 57.816 56.400 0.026 0.000 0.804 540 E CB -0.477 29.302 29.700 0.132 0.000 0.741 540 E HN 0.553 nan 8.360 nan 0.000 0.458 541 R N 0.991 121.490 120.500 -0.001 0.000 2.080 541 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 541 R C 2.386 178.661 176.300 -0.041 0.000 1.137 541 R CA 1.469 57.565 56.100 -0.006 0.000 0.943 541 R CB -0.001 30.303 30.300 0.006 0.000 0.846 541 R HN 0.061 nan 8.270 nan 0.000 0.431 542 R N -0.986 119.469 120.500 -0.075 0.000 2.096 542 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 542 R C 2.248 178.466 176.300 -0.137 0.000 1.127 542 R CA 1.626 57.668 56.100 -0.097 0.000 0.968 542 R CB -0.563 29.683 30.300 -0.091 0.000 0.861 542 R HN 0.363 nan 8.270 nan 0.000 0.440 543 Y N 1.604 121.688 120.300 -0.360 0.000 2.242 543 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 543 Y C 2.011 177.807 175.900 -0.174 0.000 1.137 543 Y CA 1.298 59.189 58.100 -0.348 0.000 1.181 543 Y CB -0.108 38.017 38.460 -0.558 0.000 0.989 543 Y HN -0.061 nan 8.280 nan 0.000 0.527 544 L N -0.318 120.913 121.223 0.013 0.000 2.275 544 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 544 L C 1.487 178.312 176.870 -0.074 0.000 1.119 544 L CA 0.922 55.760 54.840 -0.003 0.000 0.790 544 L CB -0.271 41.804 42.059 0.028 0.000 0.919 544 L HN 0.300 nan 8.230 nan 0.000 0.443 545 L N -1.098 120.068 121.223 -0.094 0.000 2.667 545 L HA 0.130 4.470 4.340 -0.000 0.000 0.232 545 L C 1.092 177.891 176.870 -0.118 0.000 1.138 545 L CA -0.332 54.455 54.840 -0.087 0.000 0.921 545 L CB 0.073 42.096 42.059 -0.060 0.000 1.180 545 L HN 0.187 nan 8.230 nan 0.000 0.487 546 S N -0.138 115.447 115.700 -0.191 0.000 2.672 546 S HA 0.566 5.035 4.470 -0.000 0.000 0.276 546 S C -0.176 174.311 174.600 -0.189 0.000 1.207 546 S CA -0.732 57.344 58.200 -0.206 0.000 1.002 546 S CB 1.468 64.483 63.200 -0.309 0.000 0.998 546 S HN 0.067 nan 8.310 nan 0.000 0.542 547 L N 1.559 122.697 121.223 -0.142 0.000 2.418 547 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 547 L C 1.790 178.582 176.870 -0.130 0.000 1.143 547 L CA -0.496 54.276 54.840 -0.114 0.000 0.809 547 L CB 0.422 42.437 42.059 -0.074 0.000 1.124 547 L HN 0.865 nan 8.230 nan 0.000 0.456 548 E N 0.940 121.079 120.200 -0.102 0.000 2.097 548 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 548 E C 1.675 178.239 176.600 -0.061 0.000 1.000 548 E CA 1.915 58.264 56.400 -0.085 0.000 0.804 548 E CB 0.020 29.690 29.700 -0.050 0.000 0.740 548 E HN 0.733 nan 8.360 nan 0.000 0.454 549 E N 0.927 121.099 120.200 -0.048 0.000 2.265 549 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 549 E C 1.386 177.970 176.600 -0.027 0.000 0.996 549 E CA 1.072 57.455 56.400 -0.029 0.000 0.832 549 E CB -0.071 29.615 29.700 -0.024 0.000 0.756 549 E HN 0.351 nan 8.360 nan 0.000 0.491 550 E N 0.526 120.698 120.200 -0.048 0.000 2.318 550 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 550 E C 2.079 178.670 176.600 -0.015 0.000 0.998 550 E CA 0.014 56.392 56.400 -0.037 0.000 0.859 550 E CB 0.169 29.832 29.700 -0.062 0.000 0.812 550 E HN 0.272 nan 8.360 nan 0.000 0.492 551 R N 0.680 121.161 120.500 -0.032 0.000 2.075 551 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 551 R C -0.567 175.826 176.300 0.155 0.000 1.126 551 R CA 1.054 57.179 56.100 0.041 0.000 0.963 551 R CB -1.549 28.738 30.300 -0.022 0.000 0.858 551 R HN 0.151 nan 8.270 nan 0.000 0.435 552 P HA -0.144 nan 4.420 nan 0.000 0.215 552 P C 1.189 178.545 177.300 0.093 0.000 1.157 552 P CA 1.881 65.038 63.100 0.094 0.000 0.874 552 P CB -0.068 31.665 31.700 0.055 0.000 0.790 553 A N -1.058 121.805 122.820 0.072 0.000 1.930 553 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 553 A C 1.415 179.062 177.584 0.105 0.000 1.175 553 A CA 0.665 52.740 52.037 0.064 0.000 0.627 553 A CB -1.383 17.639 19.000 0.037 0.000 0.815 553 A HN 0.090 nan 8.150 nan 0.000 0.443 557 D N 1.066 121.508 120.400 0.069 0.000 2.144 557 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 557 D C 2.048 178.383 176.300 0.058 0.000 0.978 557 D CA 1.155 55.201 54.000 0.077 0.000 0.833 557 D CB 0.172 41.023 40.800 0.085 0.000 0.961 557 D HN 0.075 nan 8.370 nan 0.000 0.470 558 R N 0.440 120.937 120.500 -0.005 0.000 2.081 558 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 558 R C 2.233 178.450 176.300 -0.138 0.000 1.131 558 R CA 1.476 57.475 56.100 -0.168 0.000 0.960 558 R CB -0.165 29.817 30.300 -0.530 0.000 0.856 558 R HN 0.106 nan 8.270 nan 0.000 0.436 559 K N -0.714 119.639 120.400 -0.078 0.000 2.057 559 K HA -0.244 4.075 4.320 -0.000 0.000 0.207 559 K C 2.056 178.658 176.600 0.005 0.000 1.049 559 K CA 1.960 58.220 56.287 -0.045 0.000 0.931 559 K CB -0.262 32.228 32.500 -0.018 0.000 0.714 559 K HN 0.293 nan 8.250 nan 0.000 0.440 560 H N 0.698 119.743 119.070 -0.042 0.000 2.357 560 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 560 H C 1.621 176.936 175.328 -0.022 0.000 1.082 560 H CA 1.975 58.010 56.048 -0.021 0.000 1.342 560 H CB 0.259 30.015 29.762 -0.010 0.000 1.389 560 H HN 0.132 nan 8.280 nan 0.000 0.511 561 K N -0.175 120.201 120.400 -0.040 0.000 2.097 561 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 561 K C 2.230 178.757 176.600 -0.122 0.000 1.049 561 K CA 1.512 57.739 56.287 -0.099 0.000 0.933 561 K CB 0.004 32.469 32.500 -0.059 0.000 0.717 561 K HN 0.331 nan 8.250 nan 0.000 0.442 562 I N 0.617 121.120 120.570 -0.112 0.000 2.179 562 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 562 I C 2.321 178.420 176.117 -0.031 0.000 1.088 562 I CA 0.972 62.226 61.300 -0.077 0.000 1.357 562 I CB -0.338 37.616 38.000 -0.076 0.000 1.051 562 I HN 0.247 nan 8.210 nan 0.000 0.409 563 C N 0.201 119.465 119.300 -0.059 0.000 2.435 563 C HA -0.052 4.407 4.460 -0.000 0.000 0.279 563 C C 2.026 177.003 174.990 -0.020 0.000 1.321 563 C CA 0.082 59.092 59.018 -0.014 0.000 1.752 563 C CB -0.998 26.720 27.740 -0.038 0.000 1.959 563 C HN 0.405 nan 8.230 nan 0.000 0.500 567 D N 1.097 121.474 120.400 -0.038 0.000 2.144 567 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 567 D C 1.259 177.490 176.300 -0.115 0.000 0.984 567 D CA 1.654 55.573 54.000 -0.135 0.000 0.834 567 D CB -0.172 40.596 40.800 -0.053 0.000 0.955 567 D HN 0.384 nan 8.370 nan 0.000 0.465 568 N N 0.452 119.138 118.700 -0.023 0.000 2.166 568 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 568 N C 2.011 177.626 175.510 0.174 0.000 1.019 568 N CA 0.336 53.420 53.050 0.058 0.000 0.856 568 N CB -0.317 38.217 38.487 0.078 0.000 0.993 568 N HN 0.264 nan 8.380 nan 0.000 0.426 569 L N 0.270 121.564 121.223 0.118 0.000 2.093 569 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 569 L C 2.068 179.122 176.870 0.306 0.000 1.085 569 L CA 1.070 56.051 54.840 0.235 0.000 0.755 569 L CB -0.125 42.062 42.059 0.213 0.000 0.904 569 L HN 0.141 nan 8.230 nan 0.000 0.435 570 R N -0.247 120.244 120.500 -0.015 0.000 2.173 570 R HA 0.141 4.481 4.340 -0.000 0.000 0.208 570 R C 0.950 177.139 176.300 -0.185 0.000 1.035 570 R CA 0.584 56.643 56.100 -0.069 0.000 1.004 570 R CB -0.019 30.087 30.300 -0.324 0.000 0.917 570 R HN 0.357 nan 8.270 nan 0.000 0.462 571 G N 2.923 111.430 108.800 -0.488 0.000 2.368 571 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.290 571 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.290 571 G C -0.395 174.262 174.900 -0.405 0.000 1.098 571 G CA 0.063 44.619 45.100 -0.907 0.000 1.073 571 G HN 0.295 nan 8.290 nan 0.000 0.511 572 K N -0.186 120.062 120.400 -0.252 0.000 2.472 572 K HA 0.309 4.629 4.320 -0.000 0.000 0.280 572 K C 0.245 176.777 176.600 -0.113 0.000 1.028 572 K CA -0.335 55.862 56.287 -0.150 0.000 1.045 572 K CB 0.132 32.569 32.500 -0.106 0.000 0.902 572 K HN 0.164 nan 8.250 nan 0.000 0.478 573 L N 7.422 128.596 121.223 -0.081 0.000 2.309 573 L HA 0.393 4.733 4.340 -0.000 0.000 0.282 573 L C -2.176 174.674 176.870 -0.034 0.000 1.036 573 L CA -2.268 52.540 54.840 -0.053 0.000 0.806 573 L CB 1.266 43.300 42.059 -0.041 0.000 1.220 573 L HN 0.630 nan 8.230 nan 0.000 0.429 574 P HA 0.272 nan 4.420 nan 0.000 0.267 574 P C 0.596 177.889 177.300 -0.011 0.000 1.209 574 P CA 0.297 63.389 63.100 -0.014 0.000 0.763 574 P CB 0.687 32.381 31.700 -0.010 0.000 0.816 575 G N 1.686 110.481 108.800 -0.008 0.000 2.143 575 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 575 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 575 G C -0.035 174.861 174.900 -0.007 0.000 0.981 575 G CA -0.165 44.932 45.100 -0.006 0.000 0.665 575 G HN 0.665 nan 8.290 nan 0.000 0.528 576 Q N -0.233 119.561 119.800 -0.010 0.000 2.330 576 Q HA 0.498 4.838 4.340 -0.000 0.000 0.269 576 Q C 1.039 177.032 176.000 -0.011 0.000 1.022 576 Q CA -0.831 54.966 55.803 -0.011 0.000 0.796 576 Q CB 0.999 29.727 28.738 -0.016 0.000 1.271 576 Q HN 0.128 nan 8.270 nan 0.000 0.450 577 E N 2.281 122.477 120.200 -0.007 0.000 2.051 577 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 577 E C 0.163 176.759 176.600 -0.006 0.000 0.991 577 E CA 1.147 57.545 56.400 -0.004 0.000 0.799 577 E CB 0.326 30.025 29.700 -0.001 0.000 0.748 577 E HN 0.451 nan 8.360 nan 0.000 0.449 578 R N 0.690 121.184 120.500 -0.009 0.000 2.686 578 R HA 0.310 4.650 4.340 -0.000 0.000 0.283 578 R C -2.766 173.521 176.300 -0.022 0.000 0.978 578 R CA -2.026 54.066 56.100 -0.013 0.000 0.897 578 R CB 1.762 32.059 30.300 -0.004 0.000 1.192 578 R HN -0.180 nan 8.270 nan 0.000 0.457 579 P HA 0.047 nan 4.420 nan 0.000 0.272 579 P C -0.531 176.763 177.300 -0.011 0.000 1.230 579 P CA -0.231 62.844 63.100 -0.040 0.000 0.788 579 P CB 0.707 32.360 31.700 -0.078 0.000 0.949 580 S N 0.123 115.828 115.700 0.007 0.000 2.614 580 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 580 S C 0.592 175.229 174.600 0.062 0.000 1.303 580 S CA -0.302 57.914 58.200 0.027 0.000 1.000 580 S CB 0.323 63.538 63.200 0.025 0.000 0.935 580 S HN 0.309 nan 8.310 nan 0.000 0.551 581 D N 0.407 120.850 120.400 0.072 0.000 2.224 581 D HA -0.039 4.600 4.640 -0.000 0.000 0.205 581 D C 1.341 177.740 176.300 0.164 0.000 0.965 581 D CA 0.982 55.060 54.000 0.129 0.000 0.852 581 D CB -0.537 40.333 40.800 0.117 0.000 0.947 581 D HN 0.753 nan 8.370 nan 0.000 0.494 582 D N -0.136 120.324 120.400 0.099 0.000 2.172 582 D HA -0.230 4.409 4.640 -0.000 0.000 0.196 582 D C 1.857 178.223 176.300 0.110 0.000 0.999 582 D CA 1.254 55.296 54.000 0.070 0.000 0.856 582 D CB -0.030 40.789 40.800 0.032 0.000 0.934 582 D HN 0.358 nan 8.370 nan 0.000 0.453 583 H N -1.479 117.630 119.070 0.065 0.000 2.293 583 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 583 H C 1.856 177.243 175.328 0.099 0.000 1.082 583 H CA 1.956 58.042 56.048 0.064 0.000 1.308 583 H CB -0.567 29.226 29.762 0.052 0.000 1.375 583 H HN 0.218 nan 8.280 nan 0.000 0.495 584 F N 0.277 120.301 119.950 0.123 0.000 2.171 584 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 584 F C 2.074 177.896 175.800 0.037 0.000 1.090 584 F CA 1.226 59.268 58.000 0.070 0.000 1.293 584 F CB -0.597 38.458 39.000 0.091 0.000 1.013 584 F HN 0.079 nan 8.300 nan 0.000 0.486 585 V N 0.590 120.508 119.914 0.008 0.000 2.343 585 V HA -0.275 3.844 4.120 -0.000 0.000 0.247 585 V C 2.452 178.502 176.094 -0.073 0.000 1.051 585 V CA 1.869 64.143 62.300 -0.044 0.000 1.036 585 V CB -0.694 31.199 31.823 0.117 0.000 0.654 585 V HN 0.342 nan 8.190 nan 0.000 0.451 586 Q N -0.376 119.383 119.800 -0.068 0.000 2.124 586 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 586 Q C 1.313 177.222 176.000 -0.152 0.000 0.977 586 Q CA 1.046 56.804 55.803 -0.076 0.000 0.850 586 Q CB -0.271 28.413 28.738 -0.090 0.000 0.901 586 Q HN 0.527 nan 8.270 nan 0.000 0.429 590 I N 2.346 122.842 120.570 -0.124 0.000 2.353 590 I HA 0.282 4.452 4.170 -0.000 0.000 0.293 590 I C 1.496 177.549 176.117 -0.105 0.000 0.992 590 I CA 0.184 61.420 61.300 -0.105 0.000 1.268 590 I CB 0.707 38.648 38.000 -0.099 0.000 1.387 590 I HN 0.337 nan 8.210 nan 0.000 0.478 591 R N 5.845 126.289 120.500 -0.094 0.000 2.113 591 R HA -0.216 4.123 4.340 -0.000 0.000 0.244 591 R C 1.764 178.014 176.300 -0.084 0.000 1.142 591 R CA 2.163 58.210 56.100 -0.088 0.000 0.953 591 R CB 0.011 30.265 30.300 -0.077 0.000 0.860 591 R HN 0.620 nan 8.270 nan 0.000 0.438 592 K N -0.641 119.705 120.400 -0.090 0.000 2.148 592 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 592 K C 1.998 178.563 176.600 -0.057 0.000 1.050 592 K CA 1.280 57.512 56.287 -0.093 0.000 0.942 592 K CB -0.273 32.136 32.500 -0.152 0.000 0.724 592 K HN 0.417 nan 8.250 nan 0.000 0.446 593 G N 1.331 110.088 108.800 -0.071 0.000 2.440 593 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 593 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 593 G C 1.336 176.198 174.900 -0.063 0.000 1.154 593 G CA 0.854 45.915 45.100 -0.065 0.000 0.767 593 G HN 0.272 nan 8.290 nan 0.000 0.552 594 K N -0.024 120.321 120.400 -0.092 0.000 2.057 594 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 594 K C 1.688 178.247 176.600 -0.068 0.000 1.050 594 K CA 0.252 56.475 56.287 -0.106 0.000 0.935 594 K CB -0.011 32.403 32.500 -0.142 0.000 0.715 594 K HN 0.152 nan 8.250 nan 0.000 0.439 598 A N 0.580 123.370 122.820 -0.051 0.000 1.948 598 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 598 A C 2.008 179.558 177.584 -0.057 0.000 1.177 598 A CA 2.604 54.573 52.037 -0.113 0.000 0.636 598 A CB -0.434 18.502 19.000 -0.107 0.000 0.815 598 A HN 0.578 nan 8.150 nan 0.000 0.449 599 R N -1.134 119.372 120.500 0.009 0.000 2.200 599 R HA 0.250 4.590 4.340 -0.000 0.000 0.208 599 R C 1.748 178.128 176.300 0.133 0.000 1.033 599 R CA 0.719 56.847 56.100 0.048 0.000 1.000 599 R CB -0.192 30.148 30.300 0.066 0.000 0.906 599 R HN 0.572 nan 8.270 nan 0.000 0.462 600 I N 0.473 121.123 120.570 0.135 0.000 2.406 600 I HA -0.220 3.950 4.170 -0.000 0.000 0.249 600 I C 1.923 178.145 176.117 0.174 0.000 1.122 600 I CA 0.872 62.303 61.300 0.219 0.000 1.431 600 I CB -0.095 38.005 38.000 0.167 0.000 1.087 600 I HN 0.117 nan 8.210 nan 0.000 0.424 601 L N 0.987 122.249 121.223 0.066 0.000 2.034 601 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 601 L C -0.325 176.524 176.870 -0.036 0.000 1.077 601 L CA 2.053 56.908 54.840 0.025 0.000 0.769 601 L CB -1.886 40.145 42.059 -0.047 0.000 0.890 601 L HN 0.220 nan 8.230 nan 0.000 0.435 602 P HA -0.160 nan 4.420 nan 0.000 0.221 602 P C 1.174 178.257 177.300 -0.362 0.000 1.145 602 P CA 1.438 64.353 63.100 -0.310 0.000 0.795 602 P CB -0.023 31.371 31.700 -0.509 0.000 0.775 603 F N -1.598 118.322 119.950 -0.049 0.000 2.569 603 F HA 0.121 4.647 4.527 -0.000 0.000 0.295 603 F C 1.391 177.138 175.800 -0.089 0.000 1.115 603 F CA -0.020 57.936 58.000 -0.074 0.000 1.450 603 F CB -0.773 38.183 39.000 -0.072 0.000 1.107 603 F HN -0.222 nan 8.300 nan 0.000 0.563 604 L N 0.524 121.790 121.223 0.072 0.000 2.452 604 L HA 0.147 4.487 4.340 -0.000 0.000 0.267 604 L C 1.078 177.894 176.870 -0.090 0.000 1.188 604 L CA -0.629 54.198 54.840 -0.022 0.000 0.821 604 L CB 0.389 42.435 42.059 -0.022 0.000 1.102 604 L HN 0.081 nan 8.230 nan 0.000 0.470 605 S N 0.235 115.848 115.700 -0.146 0.000 2.576 605 S HA 0.009 4.479 4.470 -0.000 0.000 0.272 605 S C 1.103 175.614 174.600 -0.147 0.000 1.352 605 S CA -0.256 57.853 58.200 -0.152 0.000 1.021 605 S CB 1.035 64.138 63.200 -0.162 0.000 0.887 605 S HN 0.669 nan 8.310 nan 0.000 0.542 606 T N 1.121 115.591 114.554 -0.141 0.000 2.665 606 T HA -0.180 4.169 4.350 -0.000 0.000 0.268 606 T C 1.655 176.311 174.700 -0.072 0.000 1.035 606 T CA 1.846 63.884 62.100 -0.104 0.000 1.151 606 T CB -0.612 68.200 68.868 -0.094 0.000 0.862 606 T HN 0.857 nan 8.240 nan 0.000 0.438 607 E N 0.815 120.960 120.200 -0.092 0.000 2.058 607 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 607 E C 2.305 178.830 176.600 -0.125 0.000 0.997 607 E CA 1.260 57.608 56.400 -0.086 0.000 0.801 607 E CB -0.067 29.579 29.700 -0.089 0.000 0.746 607 E HN 0.577 nan 8.360 nan 0.000 0.450 608 Q N -0.096 119.550 119.800 -0.257 0.000 2.050 608 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 608 Q C 2.207 178.132 176.000 -0.125 0.000 0.980 608 Q CA 1.458 56.973 55.803 -0.480 0.000 0.840 608 Q CB -0.169 28.023 28.738 -0.909 0.000 0.898 608 Q HN 0.349 nan 8.270 nan 0.000 0.424 609 A N 1.101 123.888 122.820 -0.056 0.000 1.902 609 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 609 A C 2.307 179.956 177.584 0.108 0.000 1.181 609 A CA 1.638 53.722 52.037 0.078 0.000 0.623 609 A CB -0.897 18.148 19.000 0.075 0.000 0.818 609 A HN 0.408 nan 8.150 nan 0.000 0.443 610 A N -0.055 122.793 122.820 0.047 0.000 1.940 610 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 610 A C 1.821 179.417 177.584 0.020 0.000 1.176 610 A CA 2.250 54.304 52.037 0.029 0.000 0.631 610 A CB -0.690 18.316 19.000 0.011 0.000 0.814 610 A HN 0.592 nan 8.150 nan 0.000 0.446 611 D N -0.202 120.221 120.400 0.038 0.000 2.097 611 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 611 D C 1.729 178.018 176.300 -0.018 0.000 0.989 611 D CA 1.326 55.350 54.000 0.041 0.000 0.827 611 D CB -0.145 40.737 40.800 0.136 0.000 0.966 611 D HN 0.257 nan 8.370 nan 0.000 0.456 612 I N 0.549 121.133 120.570 0.022 0.000 2.208 612 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 612 I C 1.541 177.670 176.117 0.019 0.000 1.097 612 I CA 0.460 61.708 61.300 -0.086 0.000 1.363 612 I CB -1.435 36.650 38.000 0.142 0.000 1.051 612 I HN 0.221 nan 8.210 nan 0.000 0.413 616 T N 2.556 117.244 114.554 0.224 0.000 2.708 616 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 616 T C 2.263 177.105 174.700 0.237 0.000 1.037 616 T CA 1.681 64.003 62.100 0.370 0.000 1.146 616 T CB -0.491 68.639 68.868 0.436 0.000 0.865 616 T HN 0.491 nan 8.240 nan 0.000 0.435 617 A N 1.512 124.409 122.820 0.129 0.000 1.902 617 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 617 A C 2.271 179.934 177.584 0.133 0.000 1.181 617 A CA 1.838 53.936 52.037 0.102 0.000 0.623 617 A CB -0.605 18.413 19.000 0.031 0.000 0.818 617 A HN 0.413 nan 8.150 nan 0.000 0.443 618 R N -0.269 120.309 120.500 0.130 0.000 2.159 618 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 618 R C 0.628 177.030 176.300 0.169 0.000 1.131 618 R CA 1.619 57.808 56.100 0.148 0.000 0.982 618 R CB -0.111 30.257 30.300 0.113 0.000 0.868 618 R HN 0.542 nan 8.270 nan 0.000 0.453 619 N N 0.015 118.820 118.700 0.175 0.000 2.204 619 N HA -0.031 4.709 4.740 -0.000 0.000 0.219 619 N C 0.736 176.354 175.510 0.181 0.000 1.151 619 N CA -0.051 53.108 53.050 0.182 0.000 0.867 619 N CB 0.743 39.365 38.487 0.225 0.000 1.043 619 N HN 0.121 nan 8.380 nan 0.000 0.516 620 L N 2.417 123.726 121.223 0.142 0.000 2.046 620 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 620 L C -0.901 176.015 176.870 0.077 0.000 1.077 620 L CA 1.957 56.884 54.840 0.145 0.000 0.747 620 L CB -1.077 41.082 42.059 0.167 0.000 0.896 620 L HN -0.024 nan 8.230 nan 0.000 0.432 621 P HA -0.216 nan 4.420 nan 0.000 0.215 621 P C 1.703 179.020 177.300 0.029 0.000 1.153 621 P CA 1.469 64.541 63.100 -0.046 0.000 0.853 621 P CB -0.223 31.349 31.700 -0.213 0.000 0.788 622 F N 0.079 119.993 119.950 -0.061 0.000 2.146 622 F HA -0.108 4.418 4.527 -0.000 0.000 0.298 622 F C 1.919 177.708 175.800 -0.019 0.000 1.096 622 F CA 1.329 59.310 58.000 -0.031 0.000 1.275 622 F CB -0.859 38.130 39.000 -0.019 0.000 1.008 622 F HN -0.268 nan 8.300 nan 0.000 0.480 623 L N -0.144 121.068 121.223 -0.019 0.000 2.083 623 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 623 L C 2.474 179.255 176.870 -0.149 0.000 1.083 623 L CA 1.205 55.972 54.840 -0.121 0.000 0.752 623 L CB -0.681 41.393 42.059 0.026 0.000 0.899 623 L HN 0.187 nan 8.230 nan 0.000 0.433 624 I N -0.079 120.453 120.570 -0.062 0.000 2.208 624 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 624 I C 2.547 178.601 176.117 -0.104 0.000 1.097 624 I CA 1.474 62.751 61.300 -0.039 0.000 1.363 624 I CB -0.173 37.839 38.000 0.019 0.000 1.051 624 I HN 0.196 nan 8.210 nan 0.000 0.413 625 K N 0.410 120.712 120.400 -0.164 0.000 2.057 625 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 625 K C 1.833 178.286 176.600 -0.245 0.000 1.049 625 K CA 1.010 57.184 56.287 -0.188 0.000 0.931 625 K CB 0.021 32.396 32.500 -0.207 0.000 0.714 625 K HN 0.045 nan 8.250 nan 0.000 0.440 626 K N 0.764 120.937 120.400 -0.379 0.000 2.525 626 K HA -0.077 4.243 4.320 -0.000 0.000 0.192 626 K C 0.628 177.104 176.600 -0.207 0.000 1.029 626 K CA 0.905 56.990 56.287 -0.337 0.000 1.029 626 K CB 0.175 32.388 32.500 -0.478 0.000 0.814 626 K HN 0.149 nan 8.250 nan 0.000 0.503 627 D N -0.375 119.925 120.400 -0.167 0.000 2.398 627 D HA 0.159 4.799 4.640 -0.000 0.000 0.210 627 D C 1.325 177.575 176.300 -0.083 0.000 1.094 627 D CA 0.152 54.080 54.000 -0.119 0.000 0.839 627 D CB 0.416 41.150 40.800 -0.111 0.000 0.963 627 D HN 0.032 nan 8.370 nan 0.000 0.506 628 A N -0.044 122.727 122.820 -0.083 0.000 1.972 628 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 628 A C 1.976 179.532 177.584 -0.046 0.000 1.169 628 A CA 1.406 53.410 52.037 -0.056 0.000 0.635 628 A CB -0.229 18.738 19.000 -0.055 0.000 0.810 628 A HN 0.210 nan 8.150 nan 0.000 0.446 629 Q N -0.327 119.441 119.800 -0.054 0.000 2.134 629 Q HA 0.005 4.345 4.340 -0.000 0.000 0.195 629 Q C 1.566 177.540 176.000 -0.043 0.000 0.958 629 Q CA 1.373 57.150 55.803 -0.044 0.000 0.840 629 Q CB -0.108 28.603 28.738 -0.045 0.000 0.918 629 Q HN 0.595 nan 8.270 nan 0.000 0.467 630 D N 0.855 121.222 120.400 -0.054 0.000 2.103 630 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 630 D C -0.261 176.011 176.300 -0.046 0.000 0.978 630 D CA 0.742 54.711 54.000 -0.053 0.000 0.829 630 D CB 0.120 40.880 40.800 -0.067 0.000 0.981 630 D HN 0.275 nan 8.370 nan 0.000 0.464 631 E N -0.436 119.734 120.200 -0.049 0.000 2.271 631 E HA -0.164 4.186 4.350 -0.000 0.000 0.223 631 E C 0.650 177.226 176.600 -0.040 0.000 1.223 631 E CA 0.087 56.466 56.400 -0.036 0.000 0.704 631 E CB -1.521 28.169 29.700 -0.017 0.000 1.194 631 E HN 0.265 nan 8.360 nan 0.000 0.375 632 V N -3.497 116.376 119.914 -0.069 0.000 3.427 632 V HA 0.171 4.291 4.120 -0.000 0.000 0.305 632 V C 1.750 177.766 176.094 -0.130 0.000 1.412 632 V CA 0.126 62.380 62.300 -0.077 0.000 1.086 632 V CB -0.017 31.761 31.823 -0.075 0.000 0.964 632 V HN 0.334 nan 8.190 nan 0.000 0.439 633 L N 0.449 121.566 121.223 -0.177 0.000 2.081 633 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 633 L C -0.026 176.602 176.870 -0.403 0.000 1.080 633 L CA 2.089 56.691 54.840 -0.396 0.000 0.754 633 L CB -1.486 40.315 42.059 -0.430 0.000 0.893 633 L HN 0.378 nan 8.230 nan 0.000 0.433 634 P HA -0.167 nan 4.420 nan 0.000 0.221 634 P C 1.665 179.003 177.300 0.064 0.000 1.145 634 P CA 1.256 64.437 63.100 0.135 0.000 0.795 634 P CB -0.419 31.352 31.700 0.118 0.000 0.775 635 C N -2.969 116.310 119.300 -0.036 0.000 2.430 635 C HA 0.028 4.488 4.460 -0.000 0.000 0.288 635 C C 2.232 177.182 174.990 -0.068 0.000 1.448 635 C CA 0.071 59.065 59.018 -0.040 0.000 1.784 635 C CB -2.260 25.447 27.740 -0.055 0.000 1.776 635 C HN 0.108 nan 8.230 nan 0.000 0.547 636 L N -0.451 120.710 121.223 -0.104 0.000 2.446 636 L HA 0.116 4.456 4.340 -0.000 0.000 0.219 636 L C 2.571 179.484 176.870 0.072 0.000 1.116 636 L CA 0.199 54.935 54.840 -0.173 0.000 0.844 636 L CB -0.426 41.450 42.059 -0.304 0.000 0.970 636 L HN 0.287 nan 8.230 nan 0.000 0.457 637 L N -0.756 120.651 121.223 0.306 0.000 2.017 637 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 637 L C 2.688 179.679 176.870 0.202 0.000 1.073 637 L CA 1.846 56.903 54.840 0.362 0.000 0.745 637 L CB -0.504 41.729 42.059 0.291 0.000 0.894 637 L HN 0.173 nan 8.230 nan 0.000 0.432 638 S N -0.384 115.377 115.700 0.102 0.000 2.348 638 S HA -0.062 4.408 4.470 -0.000 0.000 0.221 638 S C -0.369 174.256 174.600 0.041 0.000 1.033 638 S CA 1.574 59.807 58.200 0.056 0.000 1.010 638 S CB -1.175 62.036 63.200 0.018 0.000 0.891 638 S HN 0.404 nan 8.310 nan 0.000 0.442 639 P HA -0.060 nan 4.420 nan 0.000 0.216 639 P C 1.042 178.400 177.300 0.096 0.000 1.153 639 P CA 1.022 64.100 63.100 -0.037 0.000 0.848 639 P CB -0.291 31.311 31.700 -0.163 0.000 0.787 640 F N 1.592 121.613 119.950 0.119 0.000 2.171 640 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 640 F C 2.739 178.609 175.800 0.116 0.000 1.090 640 F CA 1.387 59.466 58.000 0.132 0.000 1.293 640 F CB -1.756 37.350 39.000 0.178 0.000 1.013 640 F HN 0.043 nan 8.300 nan 0.000 0.486 641 S N 0.158 116.032 115.700 0.289 0.000 2.382 641 S HA -0.176 4.293 4.470 -0.000 0.000 0.228 641 S C 2.071 176.785 174.600 0.190 0.000 1.027 641 S CA 1.102 59.427 58.200 0.207 0.000 0.991 641 S CB -0.996 62.288 63.200 0.141 0.000 0.823 641 S HN 0.274 nan 8.310 nan 0.000 0.469 642 L N 1.240 122.540 121.223 0.128 0.000 2.046 642 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 642 L C 2.275 179.278 176.870 0.221 0.000 1.077 642 L CA 1.628 56.519 54.840 0.085 0.000 0.747 642 L CB -1.235 40.857 42.059 0.056 0.000 0.896 642 L HN 0.423 nan 8.230 nan 0.000 0.432 643 L N -0.568 120.820 121.223 0.275 0.000 2.043 643 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 643 L C 2.341 179.373 176.870 0.270 0.000 1.075 643 L CA 1.836 56.872 54.840 0.326 0.000 0.752 643 L CB -0.727 41.508 42.059 0.293 0.000 0.891 643 L HN 0.330 nan 8.230 nan 0.000 0.432 644 L N -1.775 119.580 121.223 0.221 0.000 2.127 644 L HA -0.266 4.073 4.340 -0.000 0.000 0.211 644 L C 2.243 179.144 176.870 0.052 0.000 1.089 644 L CA 1.210 56.124 54.840 0.122 0.000 0.757 644 L CB -0.786 41.335 42.059 0.104 0.000 0.899 644 L HN 0.309 nan 8.230 nan 0.000 0.434 645 Y N -1.054 119.190 120.300 -0.094 0.000 2.571 645 Y HA -0.141 4.409 4.550 -0.000 0.000 0.294 645 Y C 2.023 177.750 175.900 -0.289 0.000 1.141 645 Y CA 0.872 58.843 58.100 -0.214 0.000 1.308 645 Y CB -0.479 37.809 38.460 -0.286 0.000 1.002 645 Y HN 0.274 nan 8.280 nan 0.000 0.551 646 H N -1.402 117.728 119.070 0.101 0.000 2.586 646 H HA 0.298 4.854 4.556 -0.000 0.000 0.273 646 H C -0.190 175.139 175.328 0.002 0.000 0.997 646 H CA -0.029 56.044 56.048 0.043 0.000 1.177 646 H CB 0.312 30.098 29.762 0.040 0.000 1.471 646 H HN 0.039 nan 8.280 nan 0.000 0.538 647 L N 1.796 123.057 121.223 0.062 0.000 2.325 647 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 647 L C -2.255 174.586 176.870 -0.049 0.000 1.023 647 L CA -2.347 52.500 54.840 0.012 0.000 0.811 647 L CB 1.779 43.843 42.059 0.008 0.000 1.249 647 L HN -0.025 nan 8.230 nan 0.000 0.431 648 P HA 0.132 nan 4.420 nan 0.000 0.276 648 P C 0.449 177.688 177.300 -0.102 0.000 1.261 648 P CA -0.529 62.527 63.100 -0.074 0.000 0.800 648 P CB 0.991 32.662 31.700 -0.049 0.000 1.066 649 S N 0.126 115.746 115.700 -0.134 0.000 2.370 649 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 649 S C 1.816 176.356 174.600 -0.099 0.000 1.033 649 S CA 1.828 59.921 58.200 -0.178 0.000 1.011 649 S CB -0.943 62.129 63.200 -0.213 0.000 0.852 649 S HN 0.197 nan 8.310 nan 0.000 0.457 650 V N 1.424 121.305 119.914 -0.055 0.000 2.332 650 V HA -0.155 3.964 4.120 -0.000 0.000 0.248 650 V C 2.701 178.793 176.094 -0.003 0.000 1.055 650 V CA 2.276 64.568 62.300 -0.013 0.000 1.038 650 V CB -1.051 30.767 31.823 -0.009 0.000 0.651 650 V HN 0.512 nan 8.190 nan 0.000 0.450 651 S N -0.270 115.419 115.700 -0.018 0.000 2.368 651 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 651 S C 1.910 176.507 174.600 -0.007 0.000 1.029 651 S CA 1.186 59.379 58.200 -0.011 0.000 0.988 651 S CB -0.233 62.958 63.200 -0.016 0.000 0.838 651 S HN 0.393 nan 8.310 nan 0.000 0.462 652 I N 2.029 122.583 120.570 -0.027 0.000 2.286 652 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 652 I C 2.357 178.524 176.117 0.084 0.000 1.115 652 I CA 1.419 62.711 61.300 -0.012 0.000 1.392 652 I CB -2.038 35.902 38.000 -0.100 0.000 1.065 652 I HN 0.270 nan 8.210 nan 0.000 0.418 653 T N 0.684 115.307 114.554 0.114 0.000 2.708 653 T HA -0.114 4.235 4.350 -0.000 0.000 0.266 653 T C 2.169 176.939 174.700 0.115 0.000 1.037 653 T CA 1.746 63.978 62.100 0.220 0.000 1.146 653 T CB -0.191 68.815 68.868 0.230 0.000 0.865 653 T HN 0.271 nan 8.240 nan 0.000 0.435 654 S N 1.478 117.218 115.700 0.066 0.000 2.370 654 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 654 S C 2.047 176.666 174.600 0.031 0.000 1.033 654 S CA 0.923 59.146 58.200 0.039 0.000 1.011 654 S CB -0.559 62.656 63.200 0.024 0.000 0.852 654 S HN 0.325 nan 8.310 nan 0.000 0.457 655 L N 0.869 122.108 121.223 0.026 0.000 1.989 655 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 655 L C 2.416 179.298 176.870 0.021 0.000 1.071 655 L CA 1.212 56.058 54.840 0.010 0.000 0.749 655 L CB -0.536 41.517 42.059 -0.011 0.000 0.890 655 L HN 0.282 nan 8.230 nan 0.000 0.431 656 L N -0.502 120.748 121.223 0.045 0.000 1.989 656 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 656 L C 2.861 179.738 176.870 0.011 0.000 1.071 656 L CA 1.404 56.264 54.840 0.033 0.000 0.749 656 L CB -0.362 41.733 42.059 0.060 0.000 0.890 656 L HN 0.252 nan 8.230 nan 0.000 0.431 657 R N 0.097 120.607 120.500 0.016 0.000 2.119 657 R HA -0.293 4.047 4.340 -0.000 0.000 0.246 657 R C 2.183 178.486 176.300 0.006 0.000 1.146 657 R CA 2.068 58.170 56.100 0.004 0.000 0.962 657 R CB -0.559 29.750 30.300 0.014 0.000 0.863 657 R HN 0.267 nan 8.270 nan 0.000 0.442 658 Q N -0.197 119.614 119.800 0.019 0.000 2.226 658 Q HA 0.032 4.372 4.340 -0.000 0.000 0.204 658 Q C 0.209 176.247 176.000 0.063 0.000 0.975 658 Q CA 1.271 57.095 55.803 0.034 0.000 0.866 658 Q CB 0.022 28.785 28.738 0.041 0.000 0.915 658 Q HN 0.453 nan 8.270 nan 0.000 0.440 662 L N 1.572 122.750 121.223 -0.075 0.000 2.309 662 L HA 0.693 5.033 4.340 -0.000 0.000 0.261 662 L C -2.086 174.754 176.870 -0.049 0.000 1.021 662 L CA -1.749 53.044 54.840 -0.079 0.000 0.823 662 L CB 1.193 43.172 42.059 -0.134 0.000 1.366 662 L HN 0.375 nan 8.230 nan 0.000 0.423 663 P HA 0.172 nan 4.420 nan 0.000 0.261 663 P C 0.691 177.982 177.300 -0.015 0.000 1.183 663 P CA 1.026 64.114 63.100 -0.020 0.000 0.761 663 P CB 0.372 32.061 31.700 -0.019 0.000 0.785 664 G N 1.738 110.539 108.800 0.001 0.000 2.184 664 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.264 664 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.264 664 G C 0.373 175.295 174.900 0.037 0.000 0.975 664 G CA 0.438 45.548 45.100 0.015 0.000 0.642 664 G HN 0.634 nan 8.290 nan 0.000 0.536 675 H N 0.019 119.102 119.070 0.023 0.000 2.352 675 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 675 H C 1.680 177.022 175.328 0.024 0.000 1.097 675 H CA 1.348 57.414 56.048 0.031 0.000 1.311 675 H CB 0.495 30.276 29.762 0.032 0.000 1.377 675 H HN 0.136 nan 8.280 nan 0.000 0.504 676 L N 0.765 122.072 121.223 0.140 0.000 2.027 676 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 676 L C 2.318 179.215 176.870 0.045 0.000 1.074 676 L CA 1.689 56.571 54.840 0.069 0.000 0.745 676 L CB -0.782 41.300 42.059 0.038 0.000 0.898 676 L HN 0.113 nan 8.230 nan 0.000 0.433 677 T N 0.078 114.659 114.554 0.045 0.000 2.699 677 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 677 T C 1.890 176.607 174.700 0.028 0.000 1.036 677 T CA 1.623 63.740 62.100 0.030 0.000 1.147 677 T CB -0.668 68.217 68.868 0.030 0.000 0.862 677 T HN 0.539 nan 8.240 nan 0.000 0.446 678 A N 0.781 123.621 122.820 0.034 0.000 1.898 678 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 678 A C 2.618 180.215 177.584 0.022 0.000 1.181 678 A CA 1.266 53.315 52.037 0.021 0.000 0.620 678 A CB -0.995 18.009 19.000 0.006 0.000 0.819 678 A HN 0.352 nan 8.150 nan 0.000 0.442 679 V N 0.270 120.200 119.914 0.026 0.000 2.332 679 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 679 V C 2.497 178.602 176.094 0.017 0.000 1.055 679 V CA 1.946 64.262 62.300 0.026 0.000 1.038 679 V CB -0.709 31.128 31.823 0.024 0.000 0.651 679 V HN 0.579 nan 8.190 nan 0.000 0.450 680 L N -0.540 120.692 121.223 0.014 0.000 2.275 680 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 680 L C 2.288 179.165 176.870 0.012 0.000 1.119 680 L CA 1.256 56.101 54.840 0.008 0.000 0.790 680 L CB -0.468 41.593 42.059 0.004 0.000 0.919 680 L HN 0.415 nan 8.230 nan 0.000 0.443 681 Q N -0.652 119.158 119.800 0.016 0.000 2.403 681 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 681 Q C 0.372 176.387 176.000 0.025 0.000 0.932 681 Q CA -0.058 55.755 55.803 0.017 0.000 0.945 681 Q CB 0.156 28.903 28.738 0.014 0.000 1.045 681 Q HN 0.370 nan 8.270 nan 0.000 0.511 682 N N 0.925 119.647 118.700 0.036 0.000 2.321 682 N HA 0.066 4.806 4.740 -0.000 0.000 0.299 682 N C 0.238 175.789 175.510 0.069 0.000 1.048 682 N CA -0.073 53.013 53.050 0.059 0.000 0.836 682 N CB 1.513 40.052 38.487 0.086 0.000 1.269 682 N HN -0.063 nan 8.380 nan 0.000 0.486 683 K N 3.070 123.521 120.400 0.084 0.000 2.009 683 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 683 K C 1.702 178.376 176.600 0.123 0.000 1.049 683 K CA 1.489 57.830 56.287 0.089 0.000 0.929 683 K CB -0.235 32.319 32.500 0.090 0.000 0.714 683 K HN 0.570 nan 8.250 nan 0.000 0.440 684 F N 1.099 121.074 119.950 0.040 0.000 2.113 684 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 684 F C 1.962 177.803 175.800 0.070 0.000 1.103 684 F CA 1.947 59.984 58.000 0.061 0.000 1.248 684 F CB -0.931 38.109 39.000 0.067 0.000 0.999 684 F HN 0.123 nan 8.300 nan 0.000 0.475 685 G N 1.122 109.901 108.800 -0.034 0.000 2.514 685 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.217 685 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.217 685 G C 1.610 176.417 174.900 -0.156 0.000 1.198 685 G CA 1.181 46.199 45.100 -0.136 0.000 0.780 685 G HN 0.460 nan 8.290 nan 0.000 0.565 686 L N 1.132 122.317 121.223 -0.064 0.000 2.042 686 L HA -0.046 4.293 4.340 -0.000 0.000 0.210 686 L C 2.929 179.762 176.870 -0.062 0.000 1.076 686 L CA 2.590 57.405 54.840 -0.040 0.000 0.749 686 L CB -0.787 41.270 42.059 -0.003 0.000 0.893 686 L HN 0.199 nan 8.230 nan 0.000 0.432 687 S N -0.479 115.172 115.700 -0.082 0.000 2.368 687 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 687 S C 1.834 176.362 174.600 -0.121 0.000 1.030 687 S CA 1.535 59.694 58.200 -0.068 0.000 0.999 687 S CB -0.633 62.551 63.200 -0.027 0.000 0.844 687 S HN 0.491 nan 8.310 nan 0.000 0.459 688 L N 1.717 122.763 121.223 -0.294 0.000 2.012 688 L HA -0.055 4.284 4.340 -0.000 0.000 0.210 688 L C 2.125 178.912 176.870 -0.137 0.000 1.073 688 L CA 1.459 56.128 54.840 -0.284 0.000 0.748 688 L CB -0.701 41.025 42.059 -0.555 0.000 0.891 688 L HN 0.297 nan 8.230 nan 0.000 0.431 689 L N -0.761 120.392 121.223 -0.117 0.000 2.013 689 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 689 L C 2.320 179.187 176.870 -0.005 0.000 1.073 689 L CA 1.991 56.805 54.840 -0.044 0.000 0.753 689 L CB -0.615 41.430 42.059 -0.024 0.000 0.890 689 L HN 0.320 nan 8.230 nan 0.000 0.432 690 L N -0.399 120.826 121.223 0.002 0.000 2.042 690 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 690 L C 2.600 179.481 176.870 0.020 0.000 1.076 690 L CA 1.980 56.838 54.840 0.029 0.000 0.749 690 L CB -0.884 41.199 42.059 0.039 0.000 0.893 690 L HN 0.512 nan 8.230 nan 0.000 0.432 691 I N -2.672 117.907 120.570 0.015 0.000 2.394 691 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 691 I C 2.350 178.480 176.117 0.021 0.000 1.136 691 I CA 1.217 62.537 61.300 0.032 0.000 1.425 691 I CB -0.311 37.724 38.000 0.058 0.000 1.079 691 I HN 0.132 nan 8.210 nan 0.000 0.425 692 L N 0.730 121.961 121.223 0.014 0.000 2.027 692 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 692 L C 2.747 179.658 176.870 0.068 0.000 1.074 692 L CA 1.403 56.258 54.840 0.025 0.000 0.745 692 L CB -0.487 41.586 42.059 0.025 0.000 0.898 692 L HN 0.308 nan 8.230 nan 0.000 0.433 693 L N -1.030 120.238 121.223 0.074 0.000 2.012 693 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 693 L C 2.847 179.748 176.870 0.052 0.000 1.073 693 L CA 1.664 56.567 54.840 0.106 0.000 0.748 693 L CB -0.692 41.357 42.059 -0.017 0.000 0.891 693 L HN 0.293 nan 8.230 nan 0.000 0.431 694 S N -0.164 115.528 115.700 -0.012 0.000 2.382 694 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 694 S C 2.147 176.695 174.600 -0.086 0.000 1.027 694 S CA 1.545 59.720 58.200 -0.042 0.000 0.991 694 S CB -0.130 63.061 63.200 -0.014 0.000 0.823 694 S HN 0.310 nan 8.310 nan 0.000 0.469 695 R N 0.910 121.346 120.500 -0.106 0.000 2.092 695 R HA 0.081 4.421 4.340 -0.000 0.000 0.231 695 R C 2.331 178.459 176.300 -0.286 0.000 1.119 695 R CA 1.981 57.946 56.100 -0.225 0.000 0.970 695 R CB -1.447 28.723 30.300 -0.216 0.000 0.864 695 R HN 0.425 nan 8.270 nan 0.000 0.440 696 G N 0.217 108.853 108.800 -0.273 0.000 2.446 696 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 696 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 696 G C 1.394 175.961 174.900 -0.555 0.000 1.168 696 G CA 1.052 45.739 45.100 -0.688 0.000 0.771 696 G HN 0.506 nan 8.290 nan 0.000 0.551 697 E N 1.045 121.142 120.200 -0.172 0.000 2.058 697 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 697 E C 2.022 178.524 176.600 -0.163 0.000 0.997 697 E CA 1.623 57.968 56.400 -0.091 0.000 0.801 697 E CB -0.418 29.265 29.700 -0.028 0.000 0.746 697 E HN 0.304 nan 8.360 nan 0.000 0.450 698 D N 0.095 120.384 120.400 -0.185 0.000 2.126 698 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 698 D C 2.072 178.242 176.300 -0.217 0.000 1.001 698 D CA 1.601 55.485 54.000 -0.192 0.000 0.841 698 D CB -0.351 40.297 40.800 -0.254 0.000 0.949 698 D HN 0.277 nan 8.370 nan 0.000 0.446 699 L N 0.030 121.079 121.223 -0.290 0.000 2.056 699 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 699 L C 2.535 179.249 176.870 -0.260 0.000 1.078 699 L CA 0.969 55.638 54.840 -0.285 0.000 0.749 699 L CB -0.296 41.554 42.059 -0.347 0.000 0.901 699 L HN -0.036 nan 8.230 nan 0.000 0.433 700 Q N -0.677 118.932 119.800 -0.319 0.000 2.119 700 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 700 Q C 2.271 178.189 176.000 -0.137 0.000 0.972 700 Q CA 1.227 56.886 55.803 -0.241 0.000 0.847 700 Q CB -0.220 28.361 28.738 -0.261 0.000 0.903 700 Q HN 0.185 nan 8.270 nan 0.000 0.433 701 S N -0.531 115.093 115.700 -0.128 0.000 2.653 701 S HA 0.029 4.499 4.470 -0.000 0.000 0.233 701 S C -0.331 174.224 174.600 -0.075 0.000 0.970 701 S CA 0.157 58.307 58.200 -0.083 0.000 0.947 701 S CB -0.021 63.133 63.200 -0.076 0.000 0.771 701 S HN 0.191 nan 8.310 nan 0.000 0.538 702 S N 1.958 117.604 115.700 -0.089 0.000 2.680 702 S HA 0.231 4.701 4.470 -0.000 0.000 0.140 702 S C -1.069 173.485 174.600 -0.077 0.000 1.357 702 S CA -0.999 57.157 58.200 -0.073 0.000 1.201 702 S CB 0.367 63.524 63.200 -0.073 0.000 1.547 702 S HN 0.459 nan 8.310 nan 0.000 0.411 710 Q N 1.239 121.069 119.800 0.051 0.000 2.369 710 Q HA 0.136 4.476 4.340 -0.000 0.000 0.206 710 Q C 1.924 177.988 176.000 0.108 0.000 0.963 710 Q CA 1.347 57.189 55.803 0.065 0.000 0.894 710 Q CB -0.282 28.478 28.738 0.037 0.000 0.965 710 Q HN 0.603 nan 8.270 nan 0.000 0.475 711 N N 0.774 119.534 118.700 0.100 0.000 2.309 711 N HA -0.114 4.625 4.740 -0.000 0.000 0.182 711 N C 1.347 176.977 175.510 0.200 0.000 1.018 711 N CA 0.812 53.955 53.050 0.155 0.000 0.876 711 N CB 0.112 38.662 38.487 0.105 0.000 0.972 711 N HN 0.150 nan 8.380 nan 0.000 0.434 712 N N -0.088 118.697 118.700 0.141 0.000 2.300 712 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 712 N C 1.323 176.910 175.510 0.128 0.000 1.016 712 N CA 0.573 53.703 53.050 0.133 0.000 0.876 712 N CB -0.042 38.503 38.487 0.098 0.000 0.979 712 N HN 0.326 nan 8.380 nan 0.000 0.432 713 Q N 0.133 120.009 119.800 0.127 0.000 2.050 713 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 713 Q C 1.811 177.896 176.000 0.142 0.000 0.980 713 Q CA 1.162 57.033 55.803 0.114 0.000 0.840 713 Q CB -0.438 28.364 28.738 0.108 0.000 0.898 713 Q HN 0.494 nan 8.270 nan 0.000 0.424 714 W N 0.873 122.175 121.300 0.003 0.000 2.333 714 W HA -0.248 4.412 4.660 0.000 0.000 0.316 714 W C 1.874 178.372 176.519 -0.034 0.000 1.215 714 W CA 2.341 59.674 57.345 -0.021 0.000 1.278 714 W CB -0.558 28.894 29.460 -0.013 0.000 1.154 714 W HN 0.353 nan 8.180 nan 0.000 0.486 715 T N -1.294 113.259 114.554 -0.003 0.000 2.720 715 T HA -0.327 4.022 4.350 -0.000 0.000 0.268 715 T C 1.659 176.263 174.700 -0.161 0.000 1.037 715 T CA 1.820 63.858 62.100 -0.103 0.000 1.144 715 T CB -0.884 68.085 68.868 0.168 0.000 0.864 715 T HN 0.412 nan 8.240 nan 0.000 0.444 716 E N 0.903 121.115 120.200 0.020 0.000 2.051 716 E HA -0.068 4.281 4.350 -0.000 0.000 0.192 716 E C 0.849 177.419 176.600 -0.050 0.000 0.991 716 E CA 0.593 57.050 56.400 0.094 0.000 0.799 716 E CB -0.181 29.565 29.700 0.076 0.000 0.748 716 E HN 0.418 nan 8.360 nan 0.000 0.449 722 T N -0.910 113.596 114.554 -0.080 0.000 2.821 722 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 722 T C 1.928 176.589 174.700 -0.065 0.000 1.046 722 T CA 1.572 63.619 62.100 -0.089 0.000 1.139 722 T CB -0.446 68.394 68.868 -0.046 0.000 0.871 722 T HN 0.438 nan 8.240 nan 0.000 0.454 723 R N 1.210 121.702 120.500 -0.014 0.000 2.083 723 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 723 R C 2.522 178.805 176.300 -0.029 0.000 1.137 723 R CA 2.171 58.266 56.100 -0.007 0.000 0.951 723 R CB -0.434 29.874 30.300 0.013 0.000 0.851 723 R HN 0.472 nan 8.270 nan 0.000 0.434 724 E N 0.705 120.886 120.200 -0.031 0.000 2.106 724 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 724 E C 2.114 178.686 176.600 -0.046 0.000 0.984 724 E CA 1.139 57.521 56.400 -0.031 0.000 0.806 724 E CB -0.296 29.392 29.700 -0.021 0.000 0.750 724 E HN 0.425 nan 8.360 nan 0.000 0.458 725 L N -0.158 121.021 121.223 -0.073 0.000 2.083 725 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 725 L C 2.469 179.272 176.870 -0.112 0.000 1.083 725 L CA 0.926 55.701 54.840 -0.108 0.000 0.752 725 L CB -0.340 41.605 42.059 -0.189 0.000 0.899 725 L HN 0.219 nan 8.230 nan 0.000 0.433 726 L N -0.768 120.391 121.223 -0.107 0.000 2.093 726 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 726 L C 2.835 179.673 176.870 -0.053 0.000 1.085 726 L CA 0.975 55.765 54.840 -0.083 0.000 0.755 726 L CB -0.463 41.556 42.059 -0.066 0.000 0.904 726 L HN 0.251 nan 8.230 nan 0.000 0.435 727 R N 0.715 121.190 120.500 -0.042 0.000 2.092 727 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 727 R C 1.129 177.415 176.300 -0.024 0.000 1.119 727 R CA 0.577 56.660 56.100 -0.028 0.000 0.970 727 R CB -0.109 30.178 30.300 -0.021 0.000 0.864 727 R HN 0.207 nan 8.270 nan 0.000 0.440 728 I N 3.132 123.686 120.570 -0.028 0.000 2.648 728 I HA 0.081 4.250 4.170 -0.000 0.000 0.284 728 I C -2.086 174.018 176.117 -0.020 0.000 1.153 728 I CA -2.156 59.132 61.300 -0.020 0.000 1.426 728 I CB 0.945 38.934 38.000 -0.019 0.000 1.381 728 I HN 0.085 nan 8.210 nan 0.000 0.571 729 P HA -0.077 nan 4.420 nan 0.000 0.265 729 P C 0.034 177.327 177.300 -0.013 0.000 1.187 729 P CA 0.000 63.093 63.100 -0.012 0.000 0.766 729 P CB 0.495 32.191 31.700 -0.007 0.000 0.820 730 Q N 3.536 123.328 119.800 -0.013 0.000 2.135 730 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 730 Q C 1.699 177.695 176.000 -0.007 0.000 0.981 730 Q CA 2.383 58.179 55.803 -0.013 0.000 0.856 730 Q CB -0.720 28.011 28.738 -0.012 0.000 0.902 730 Q HN 0.520 nan 8.270 nan 0.000 0.425 731 A N 0.314 123.131 122.820 -0.005 0.000 2.125 731 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 731 A C 2.179 179.763 177.584 -0.000 0.000 1.156 731 A CA 1.546 53.582 52.037 -0.002 0.000 0.671 731 A CB -0.523 18.476 19.000 -0.001 0.000 0.794 731 A HN 0.483 nan 8.150 nan 0.000 0.459 732 A N -0.558 122.261 122.820 -0.001 0.000 1.975 732 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 732 A C 1.011 178.597 177.584 0.003 0.000 1.170 732 A CA 0.024 52.062 52.037 0.001 0.000 0.656 732 A CB -0.322 18.678 19.000 0.000 0.000 0.821 732 A HN 0.422 nan 8.150 nan 0.000 0.449 733 L N 0.890 122.113 121.223 0.000 0.000 2.499 733 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 733 L C 0.974 177.849 176.870 0.008 0.000 1.195 733 L CA -0.476 54.365 54.840 0.002 0.000 0.882 733 L CB 0.653 42.711 42.059 -0.003 0.000 1.133 733 L HN 0.370 nan 8.230 nan 0.000 0.483 734 A N 3.786 126.614 122.820 0.013 0.000 2.310 734 A HA 0.268 4.588 4.320 -0.000 0.000 0.260 734 A C -0.049 177.547 177.584 0.020 0.000 1.112 734 A CA -0.305 51.744 52.037 0.019 0.000 0.804 734 A CB 0.327 19.344 19.000 0.027 0.000 1.081 734 A HN 0.634 nan 8.150 nan 0.000 0.499 735 K N 0.841 121.255 120.400 0.024 0.000 2.262 735 K HA 0.473 4.793 4.320 -0.000 0.000 0.282 735 K C -2.769 173.849 176.600 0.031 0.000 1.066 735 K CA -1.982 54.320 56.287 0.025 0.000 0.901 735 K CB 0.606 33.120 32.500 0.023 0.000 1.089 735 K HN 0.312 nan 8.250 nan 0.000 0.476 736 P HA 0.105 nan 4.420 nan 0.000 0.271 736 P C 0.333 177.656 177.300 0.038 0.000 1.218 736 P CA -0.155 62.964 63.100 0.033 0.000 0.780 736 P CB 0.638 32.358 31.700 0.033 0.000 0.901 737 I N 0.084 120.681 120.570 0.045 0.000 2.286 737 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 737 I C 1.140 177.282 176.117 0.042 0.000 1.104 737 I CA 1.557 62.887 61.300 0.049 0.000 1.397 737 I CB -0.141 37.899 38.000 0.067 0.000 1.072 737 I HN 0.419 nan 8.210 nan 0.000 0.417 738 S N -0.013 115.712 115.700 0.041 0.000 2.569 738 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 738 S C -0.756 173.867 174.600 0.039 0.000 1.111 738 S CA -0.796 57.427 58.200 0.038 0.000 0.887 738 S CB 2.051 65.274 63.200 0.039 0.000 1.095 738 S HN 0.088 nan 8.310 nan 0.000 0.476 739 I N 2.202 122.795 120.570 0.039 0.000 2.464 739 I HA 0.348 4.517 4.170 -0.000 0.000 0.277 739 I C -2.514 173.629 176.117 0.042 0.000 1.040 739 I CA -2.134 59.193 61.300 0.045 0.000 1.153 739 I CB 1.245 39.274 38.000 0.047 0.000 1.274 739 I HN 0.447 nan 8.210 nan 0.000 0.469 740 P HA -0.020 nan 4.420 nan 0.000 0.266 740 P C 0.977 178.295 177.300 0.030 0.000 1.186 740 P CA 0.138 63.258 63.100 0.035 0.000 0.767 740 P CB 0.492 32.209 31.700 0.028 0.000 0.820 741 T N -2.655 111.914 114.554 0.025 0.000 3.144 741 T HA 0.002 4.352 4.350 -0.000 0.000 0.249 741 T C 0.758 175.467 174.700 0.014 0.000 1.089 741 T CA 0.043 62.157 62.100 0.023 0.000 0.989 741 T CB -0.764 68.116 68.868 0.021 0.000 0.992 741 T HN 0.418 nan 8.240 nan 0.000 0.540 742 N N 0.626 119.326 118.700 0.000 0.000 2.204 742 N HA 0.199 4.938 4.740 -0.000 0.000 0.219 742 N C 1.166 176.648 175.510 -0.047 0.000 1.151 742 N CA -0.375 52.665 53.050 -0.017 0.000 0.867 742 N CB -0.500 37.972 38.487 -0.025 0.000 1.043 742 N HN 0.362 nan 8.380 nan 0.000 0.516 743 L N -0.238 120.959 121.223 -0.044 0.000 2.109 743 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 743 L C 1.947 178.776 176.870 -0.069 0.000 1.086 743 L CA 0.602 55.361 54.840 -0.135 0.000 0.760 743 L CB -0.225 41.820 42.059 -0.024 0.000 0.910 743 L HN -0.012 nan 8.230 nan 0.000 0.437 744 V N -0.721 119.236 119.914 0.072 0.000 2.287 744 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 744 V C 2.729 178.874 176.094 0.084 0.000 1.053 744 V CA 2.142 64.521 62.300 0.132 0.000 1.027 744 V CB -0.591 31.290 31.823 0.096 0.000 0.646 744 V HN 0.484 nan 8.190 nan 0.000 0.447 745 S N -0.254 115.463 115.700 0.028 0.000 2.365 745 S HA -0.244 4.225 4.470 -0.000 0.000 0.225 745 S C 1.959 176.566 174.600 0.011 0.000 1.039 745 S CA 2.242 60.450 58.200 0.013 0.000 1.033 745 S CB -0.431 62.766 63.200 -0.004 0.000 0.887 745 S HN 0.420 nan 8.310 nan 0.000 0.447 746 L N 0.684 121.882 121.223 -0.041 0.000 1.970 746 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 746 L C 2.015 178.946 176.870 0.102 0.000 1.071 746 L CA 2.185 57.006 54.840 -0.031 0.000 0.751 746 L CB -1.186 40.709 42.059 -0.274 0.000 0.889 746 L HN 0.367 nan 8.230 nan 0.000 0.432 747 F N -0.619 119.430 119.950 0.165 0.000 2.216 747 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 747 F C 2.975 178.865 175.800 0.151 0.000 1.085 747 F CA 1.330 59.432 58.000 0.170 0.000 1.326 747 F CB -1.440 37.604 39.000 0.074 0.000 1.027 747 F HN 0.208 nan 8.300 nan 0.000 0.497 748 S N -0.064 115.778 115.700 0.237 0.000 2.440 748 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 748 S C 2.141 176.752 174.600 0.018 0.000 1.010 748 S CA 0.997 59.266 58.200 0.115 0.000 0.972 748 S CB -0.222 63.019 63.200 0.068 0.000 0.774 748 S HN 0.347 nan 8.310 nan 0.000 0.501 749 R N -1.230 119.220 120.500 -0.084 0.000 2.235 749 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 749 R C 0.969 176.913 176.300 -0.594 0.000 1.059 749 R CA 1.269 57.115 56.100 -0.423 0.000 0.997 749 R CB -0.089 29.772 30.300 -0.732 0.000 0.884 749 R HN 0.571 nan 8.270 nan 0.000 0.462 750 Y N -1.646 118.650 120.300 -0.006 0.000 2.423 750 Y HA 0.195 4.745 4.550 -0.000 0.000 0.257 750 Y C 0.527 176.491 175.900 0.106 0.000 1.087 750 Y CA -0.682 57.394 58.100 -0.041 0.000 1.258 750 Y CB 0.918 39.227 38.460 -0.251 0.000 1.237 750 Y HN -0.190 nan 8.280 nan 0.000 0.517 751 V N -2.375 117.662 119.914 0.205 0.000 3.160 751 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 751 V C -0.865 175.285 176.094 0.095 0.000 1.181 751 V CA -1.222 61.169 62.300 0.152 0.000 1.047 751 V CB 1.842 33.737 31.823 0.120 0.000 1.068 751 V HN 0.072 nan 8.190 nan 0.000 0.441 752 D N 0.948 121.390 120.400 0.070 0.000 2.411 752 D HA 0.226 4.866 4.640 -0.000 0.000 0.251 752 D C 1.195 177.519 176.300 0.040 0.000 1.201 752 D CA -0.193 53.835 54.000 0.047 0.000 0.996 752 D CB 0.672 41.494 40.800 0.037 0.000 1.101 752 D HN 0.744 nan 8.370 nan 0.000 0.504 753 R N -0.453 120.065 120.500 0.030 0.000 2.091 753 R HA -0.261 4.078 4.340 -0.000 0.000 0.238 753 R C 1.854 178.166 176.300 0.020 0.000 1.136 753 R CA 1.806 57.922 56.100 0.026 0.000 0.959 753 R CB -0.185 30.128 30.300 0.020 0.000 0.856 753 R HN 0.506 nan 8.270 nan 0.000 0.437 754 Q N 0.437 120.246 119.800 0.016 0.000 2.050 754 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 754 Q C 2.092 178.094 176.000 0.003 0.000 0.980 754 Q CA 2.041 57.849 55.803 0.009 0.000 0.840 754 Q CB -0.027 28.715 28.738 0.007 0.000 0.898 754 Q HN 0.315 nan 8.270 nan 0.000 0.424 755 K N -0.019 120.384 120.400 0.006 0.000 2.057 755 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 755 K C 1.931 178.520 176.600 -0.019 0.000 1.049 755 K CA 0.919 57.201 56.287 -0.008 0.000 0.931 755 K CB -0.263 32.237 32.500 0.001 0.000 0.714 755 K HN 0.065 nan 8.250 nan 0.000 0.440 756 L N 1.918 123.147 121.223 0.009 0.000 2.042 756 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 756 L C 1.518 178.393 176.870 0.010 0.000 1.076 756 L CA 1.808 56.662 54.840 0.023 0.000 0.749 756 L CB -0.573 41.523 42.059 0.060 0.000 0.893 756 L HN 0.174 nan 8.230 nan 0.000 0.432 757 N N -0.481 118.224 118.700 0.009 0.000 2.149 757 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 757 N C 1.809 177.313 175.510 -0.010 0.000 1.019 757 N CA 1.613 54.667 53.050 0.005 0.000 0.857 757 N CB -0.479 38.012 38.487 0.006 0.000 0.997 757 N HN 0.334 nan 8.380 nan 0.000 0.426 758 L N 1.076 122.285 121.223 -0.023 0.000 2.056 758 L HA -0.008 4.331 4.340 -0.000 0.000 0.207 758 L C 2.018 178.851 176.870 -0.061 0.000 1.078 758 L CA 1.260 56.078 54.840 -0.037 0.000 0.749 758 L CB -0.555 41.479 42.059 -0.041 0.000 0.901 758 L HN 0.100 nan 8.230 nan 0.000 0.433 759 L N -0.927 120.238 121.223 -0.097 0.000 2.093 759 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 759 L C 2.479 179.301 176.870 -0.080 0.000 1.085 759 L CA 1.275 56.017 54.840 -0.164 0.000 0.755 759 L CB -0.597 41.256 42.059 -0.345 0.000 0.904 759 L HN 0.323 nan 8.230 nan 0.000 0.435 760 E N -0.403 119.784 120.200 -0.022 0.000 2.085 760 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 760 E C 2.116 178.721 176.600 0.009 0.000 0.994 760 E CA 1.854 58.266 56.400 0.020 0.000 0.801 760 E CB -0.097 29.622 29.700 0.033 0.000 0.743 760 E HN 0.426 nan 8.360 nan 0.000 0.453 761 T N 0.966 115.517 114.554 -0.005 0.000 2.737 761 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 761 T C 1.704 176.399 174.700 -0.009 0.000 1.038 761 T CA 1.148 63.245 62.100 -0.004 0.000 1.144 761 T CB -0.065 68.799 68.868 -0.008 0.000 0.866 761 T HN 0.085 nan 8.240 nan 0.000 0.434 762 K N 0.718 121.103 120.400 -0.025 0.000 2.057 762 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 762 K C 1.817 178.408 176.600 -0.016 0.000 1.050 762 K CA 1.004 57.275 56.287 -0.027 0.000 0.935 762 K CB -0.165 32.306 32.500 -0.050 0.000 0.715 762 K HN 0.288 nan 8.250 nan 0.000 0.439 763 L N 0.781 121.996 121.223 -0.013 0.000 2.607 763 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 763 L C -0.191 176.697 176.870 0.031 0.000 1.123 763 L CA -0.198 54.651 54.840 0.014 0.000 0.890 763 L CB 0.114 42.192 42.059 0.031 0.000 1.103 763 L HN 0.136 nan 8.230 nan 0.000 0.468 764 Q N 1.124 120.939 119.800 0.023 0.000 2.439 764 Q HA -0.178 4.162 4.340 -0.000 0.000 0.325 764 Q C -0.310 175.715 176.000 0.043 0.000 1.372 764 Q CA 0.869 56.689 55.803 0.028 0.000 0.909 764 Q CB -1.824 26.929 28.738 0.024 0.000 1.167 764 Q HN 0.484 nan 8.270 nan 0.000 0.418 765 L N -0.032 121.224 121.223 0.056 0.000 2.439 765 L HA 0.368 4.708 4.340 -0.000 0.000 0.269 765 L C 1.043 177.948 176.870 0.058 0.000 1.179 765 L CA -0.427 54.459 54.840 0.077 0.000 0.828 765 L CB 0.655 42.785 42.059 0.119 0.000 1.106 765 L HN 0.158 nan 8.230 nan 0.000 0.467 766 V N 0.692 120.639 119.914 0.054 0.000 2.864 766 V HA 0.756 4.875 4.120 -0.000 0.000 0.314 766 V C -0.631 175.487 176.094 0.040 0.000 1.073 766 V CA -0.521 61.803 62.300 0.041 0.000 0.956 766 V CB 1.724 33.567 31.823 0.033 0.000 1.023 766 V HN 0.975 nan 8.190 nan 0.000 0.435 767 Q N 0.000 119.820 119.800 0.033 0.000 2.315 767 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 767 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 767 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 767 Q HN 0.000 nan 8.270 nan 0.000 0.481