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 3mnp_1_A DATA FIRST_RESID 526 DATA SEQUENCE MVPAALPQLT PTLVSLLEVI EPEVLYAGYD SSVPDSAWRI MTTLNMLGGR DATA SEQUENCE QVIAAVKWAK AIPGFRNLHL DDQMTLLQYS WMFLMVFALG WRSYRQASGN DATA SEQUENCE LLCFAPDLII NEQRMTLPCM YDQCKHMLFI STELQRLQVS YEEYLCMKTL DATA SEQUENCE LLLSSVPKEG LKSQELFDEI RMTYIKELGK AIAKRGGNSS QNWQRFYQLT DATA SEQUENCE KLLDSMHDVV ENLLSYCFQT FLDKSMSIEF PEMLAEIITN QIPKYSNGNI DATA SEQUENCE KKLLFHQ 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 526 M HA 0.000 nan 4.480 nan 0.000 0.227 526 M C 0.000 176.303 176.300 0.004 0.000 1.140 526 M CA 0.000 55.302 55.300 0.003 0.000 0.988 526 M CB 0.000 32.602 32.600 0.003 0.000 1.302 527 V N -0.016 119.901 119.914 0.005 0.000 3.114 527 V HA 0.963 5.081 4.120 -0.003 0.000 0.308 527 V C -2.704 173.394 176.094 0.007 0.000 1.168 527 V CA -1.457 60.847 62.300 0.006 0.000 1.015 527 V CB 1.205 33.032 31.823 0.007 0.000 1.050 527 V HN 0.764 nan 8.190 nan 0.000 0.433 528 P HA 0.617 nan 4.420 nan 0.000 0.274 528 P C -0.168 177.137 177.300 0.009 0.000 1.237 528 P CA -0.076 63.029 63.100 0.008 0.000 0.793 528 P CB 0.437 32.142 31.700 0.008 0.000 0.977 529 A N 0.822 123.647 122.820 0.009 0.000 2.445 529 A HA 0.559 4.877 4.320 -0.003 0.000 0.242 529 A C 0.040 177.632 177.584 0.012 0.000 1.075 529 A CA 0.514 52.558 52.037 0.011 0.000 0.777 529 A CB -0.449 18.558 19.000 0.010 0.000 1.013 529 A HN 0.760 nan 8.150 nan 0.000 0.493 530 A N 1.575 124.403 122.820 0.015 0.000 2.599 530 A HA 0.567 4.885 4.320 -0.003 0.000 0.294 530 A C -0.882 176.714 177.584 0.020 0.000 1.055 530 A CA -0.630 51.417 52.037 0.016 0.000 0.683 530 A CB 0.422 19.431 19.000 0.016 0.000 1.278 530 A HN 0.821 nan 8.150 nan 0.000 0.412 531 L N 2.690 123.926 121.223 0.021 0.000 2.395 531 L HA 0.414 4.752 4.340 -0.003 0.000 0.269 531 L C -1.438 175.449 176.870 0.027 0.000 1.133 531 L CA -1.545 53.310 54.840 0.026 0.000 0.812 531 L CB 0.658 42.732 42.059 0.026 0.000 1.125 531 L HN 0.630 nan 8.230 nan 0.000 0.452 532 P HA -0.006 nan 4.420 nan 0.000 0.269 532 P C -0.982 176.338 177.300 0.034 0.000 1.215 532 P CA -0.493 62.627 63.100 0.035 0.000 0.780 532 P CB 0.623 32.349 31.700 0.044 0.000 0.898 533 Q N 1.596 121.415 119.800 0.031 0.000 2.307 533 Q HA 0.259 4.597 4.340 -0.003 0.000 0.261 533 Q C -0.892 175.127 176.000 0.031 0.000 1.051 533 Q CA -0.208 55.612 55.803 0.028 0.000 0.911 533 Q CB -0.377 28.375 28.738 0.025 0.000 1.227 533 Q HN 0.407 nan 8.270 nan 0.000 0.418 534 L N 4.581 125.822 121.223 0.030 0.000 2.319 534 L HA 0.457 4.795 4.340 -0.003 0.000 0.280 534 L C -0.293 176.591 176.870 0.024 0.000 1.099 534 L CA 0.348 55.206 54.840 0.030 0.000 0.828 534 L CB 0.820 42.897 42.059 0.029 0.000 1.150 534 L HN 0.813 nan 8.230 nan 0.000 0.442 535 T N 2.468 117.036 114.554 0.023 0.000 2.952 535 T HA 0.595 4.943 4.350 -0.003 0.000 0.286 535 T C -2.441 172.266 174.700 0.013 0.000 1.024 535 T CA -1.940 60.171 62.100 0.017 0.000 1.029 535 T CB 1.430 70.309 68.868 0.018 0.000 1.094 535 T HN 0.575 nan 8.240 nan 0.000 0.515 536 P HA 0.221 nan 4.420 nan 0.000 0.220 536 P C -0.311 176.985 177.300 -0.007 0.000 1.806 536 P CA -0.133 62.966 63.100 -0.000 0.000 0.976 536 P CB -0.887 30.811 31.700 -0.003 0.000 1.952 537 T N -2.546 112.007 114.554 -0.003 0.000 2.903 537 T HA 0.399 4.747 4.350 -0.003 0.000 0.299 537 T C 1.040 175.737 174.700 -0.005 0.000 1.093 537 T CA -0.837 61.256 62.100 -0.010 0.000 1.002 537 T CB 1.115 69.982 68.868 -0.002 0.000 1.127 537 T HN -0.090 nan 8.240 nan 0.000 0.488 538 L N 1.782 122.991 121.223 -0.023 0.000 2.093 538 L HA 0.002 4.340 4.340 -0.003 0.000 0.208 538 L C 2.841 179.746 176.870 0.058 0.000 1.085 538 L CA 0.837 55.680 54.840 0.005 0.000 0.755 538 L CB -0.504 41.505 42.059 -0.082 0.000 0.904 538 L HN 0.650 nan 8.230 nan 0.000 0.435 539 V N -1.198 118.740 119.914 0.040 0.000 2.515 539 V HA -0.284 3.834 4.120 -0.003 0.000 0.250 539 V C 2.709 178.822 176.094 0.031 0.000 1.058 539 V CA 2.075 64.397 62.300 0.037 0.000 1.064 539 V CB 0.318 32.154 31.823 0.021 0.000 0.675 539 V HN 0.508 nan 8.190 nan 0.000 0.461 540 S N -0.660 115.060 115.700 0.034 0.000 2.368 540 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 540 S C 1.905 176.534 174.600 0.048 0.000 1.030 540 S CA 2.015 60.240 58.200 0.041 0.000 0.999 540 S CB -0.371 62.849 63.200 0.034 0.000 0.844 540 S HN 0.524 nan 8.310 nan 0.000 0.459 541 L N 1.714 122.965 121.223 0.046 0.000 2.027 541 L HA 0.103 4.441 4.340 -0.003 0.000 0.206 541 L C 2.168 179.077 176.870 0.066 0.000 1.074 541 L CA 1.609 56.480 54.840 0.050 0.000 0.745 541 L CB -0.689 41.395 42.059 0.042 0.000 0.898 541 L HN 0.375 nan 8.230 nan 0.000 0.433 542 L N -0.652 120.614 121.223 0.073 0.000 2.043 542 L HA -0.269 4.069 4.340 -0.003 0.000 0.212 542 L C 2.515 179.432 176.870 0.078 0.000 1.075 542 L CA 1.756 56.650 54.840 0.089 0.000 0.752 542 L CB -0.706 41.389 42.059 0.059 0.000 0.891 542 L HN 0.387 nan 8.230 nan 0.000 0.432 543 E N -0.243 119.985 120.200 0.047 0.000 2.077 543 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 543 E C 2.196 178.871 176.600 0.125 0.000 0.989 543 E CA 1.680 58.133 56.400 0.088 0.000 0.800 543 E CB -0.211 29.558 29.700 0.115 0.000 0.746 543 E HN 0.525 nan 8.360 nan 0.000 0.452 544 V N 0.444 120.419 119.914 0.101 0.000 2.667 544 V HA -0.112 4.006 4.120 -0.003 0.000 0.252 544 V C 2.075 178.235 176.094 0.111 0.000 1.065 544 V CA 1.500 63.858 62.300 0.097 0.000 1.083 544 V CB -0.691 31.176 31.823 0.073 0.000 0.692 544 V HN 0.373 nan 8.190 nan 0.000 0.468 545 I N -1.203 119.447 120.570 0.134 0.000 3.728 545 I HA 0.322 4.490 4.170 -0.003 0.000 0.307 545 I C 1.044 177.322 176.117 0.268 0.000 1.276 545 I CA 0.074 61.480 61.300 0.178 0.000 1.285 545 I CB -0.346 37.742 38.000 0.148 0.000 1.038 545 I HN 0.262 nan 8.210 nan 0.000 0.445 546 E N 3.976 124.302 120.200 0.210 0.000 2.415 546 E HA 0.186 4.534 4.350 -0.003 0.000 0.260 546 E C -2.185 174.469 176.600 0.090 0.000 1.016 546 E CA -1.800 54.669 56.400 0.115 0.000 0.924 546 E CB 0.180 29.943 29.700 0.104 0.000 0.961 546 E HN 0.237 nan 8.360 nan 0.000 0.459 547 P HA 0.034 nan 4.420 nan 0.000 0.269 547 P C -0.703 176.629 177.300 0.053 0.000 1.209 547 P CA 0.026 63.156 63.100 0.051 0.000 0.776 547 P CB 0.542 32.256 31.700 0.024 0.000 0.876 548 E N 0.351 120.592 120.200 0.069 0.000 2.404 548 E HA 0.102 4.450 4.350 -0.003 0.000 0.261 548 E C -0.260 176.385 176.600 0.076 0.000 1.074 548 E CA -0.530 55.916 56.400 0.075 0.000 0.917 548 E CB 0.470 30.218 29.700 0.080 0.000 0.965 548 E HN 0.148 nan 8.360 nan 0.000 0.433 549 V N 4.112 124.072 119.914 0.077 0.000 2.529 549 V HA -0.028 4.090 4.120 -0.003 0.000 0.292 549 V C 0.420 176.576 176.094 0.103 0.000 1.028 549 V CA 0.325 62.663 62.300 0.064 0.000 1.074 549 V CB 0.018 31.858 31.823 0.028 0.000 0.958 549 V HN 0.444 nan 8.190 nan 0.000 0.481 550 L N 5.490 126.768 121.223 0.091 0.000 2.375 550 L HA 0.433 4.771 4.340 -0.003 0.000 0.271 550 L C -0.418 176.533 176.870 0.135 0.000 1.107 550 L CA -0.396 54.530 54.840 0.143 0.000 0.806 550 L CB 0.785 42.910 42.059 0.110 0.000 1.146 550 L HN 0.514 nan 8.230 nan 0.000 0.447 551 Y N 0.124 120.450 120.300 0.043 0.000 2.320 551 Y HA 0.204 4.752 4.550 -0.004 0.000 0.324 551 Y C 1.008 176.942 175.900 0.055 0.000 1.190 551 Y CA -0.239 57.889 58.100 0.047 0.000 1.215 551 Y CB 1.817 40.303 38.460 0.043 0.000 1.221 551 Y HN 0.709 nan 8.280 nan 0.000 0.486 552 A N 2.113 125.027 122.820 0.158 0.000 2.016 552 A HA 0.219 4.537 4.320 -0.003 0.000 0.217 552 A C 1.627 179.315 177.584 0.173 0.000 1.162 552 A CA 0.919 53.036 52.037 0.133 0.000 0.662 552 A CB -0.998 18.049 19.000 0.077 0.000 0.812 552 A HN 1.431 nan 8.150 nan 0.000 0.450 553 G N -1.998 106.933 108.800 0.218 0.000 2.248 553 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.263 553 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.263 553 G C -0.115 174.891 174.900 0.176 0.000 1.082 553 G CA 0.154 45.355 45.100 0.169 0.000 0.863 553 G HN 0.785 nan 8.290 nan 0.000 0.495 554 Y N 1.388 121.724 120.300 0.060 0.000 2.569 554 Y HA 0.402 4.950 4.550 -0.003 0.000 0.332 554 Y C 0.561 176.477 175.900 0.026 0.000 1.120 554 Y CA -0.722 57.397 58.100 0.030 0.000 1.416 554 Y CB 0.913 39.384 38.460 0.019 0.000 1.210 554 Y HN 0.232 nan 8.280 nan 0.000 0.528 555 D N 3.893 124.036 120.400 -0.428 0.000 2.453 555 D HA 0.020 4.658 4.640 -0.003 0.000 0.223 555 D C 0.703 176.522 176.300 -0.803 0.000 1.183 555 D CA 0.148 53.890 54.000 -0.430 0.000 0.933 555 D CB 0.233 40.890 40.800 -0.239 0.000 1.038 555 D HN 0.569 nan 8.370 nan 0.000 0.513 556 S N 1.323 116.613 115.700 -0.682 0.000 2.660 556 S HA -0.123 4.345 4.470 -0.003 0.000 0.228 556 S C 1.685 176.146 174.600 -0.232 0.000 0.966 556 S CA 0.435 58.321 58.200 -0.524 0.000 0.940 556 S CB -0.346 62.778 63.200 -0.128 0.000 0.773 556 S HN 0.333 nan 8.310 nan 0.000 0.535 557 S N 1.345 116.921 115.700 -0.207 0.000 2.489 557 S HA 0.064 4.531 4.470 -0.003 0.000 0.228 557 S C 0.867 175.418 174.600 -0.081 0.000 0.995 557 S CA 0.123 58.259 58.200 -0.107 0.000 0.934 557 S CB -1.076 62.073 63.200 -0.085 0.000 0.771 557 S HN 0.687 nan 8.310 nan 0.000 0.522 558 V N 0.516 120.363 119.914 -0.110 0.000 2.963 558 V HA 0.441 4.559 4.120 -0.003 0.000 0.306 558 V C -1.924 174.169 176.094 -0.002 0.000 1.077 558 V CA -1.971 60.301 62.300 -0.046 0.000 1.124 558 V CB -0.603 31.198 31.823 -0.036 0.000 0.987 558 V HN 0.247 nan 8.190 nan 0.000 0.487 559 P HA 0.284 nan 4.420 nan 0.000 0.276 559 P C -0.866 176.470 177.300 0.059 0.000 1.252 559 P CA -0.416 62.706 63.100 0.036 0.000 0.802 559 P CB 0.533 32.257 31.700 0.040 0.000 1.035 560 D N 0.336 120.771 120.400 0.059 0.000 2.343 560 D HA 0.249 4.887 4.640 -0.003 0.000 0.255 560 D C 0.161 176.503 176.300 0.070 0.000 1.187 560 D CA 0.726 54.763 54.000 0.062 0.000 0.875 560 D CB 0.458 41.286 40.800 0.047 0.000 1.136 560 D HN 0.269 nan 8.370 nan 0.000 0.469 561 S N 0.678 116.421 115.700 0.071 0.000 2.543 561 S HA 0.458 4.926 4.470 -0.003 0.000 0.273 561 S C 0.563 175.168 174.600 0.008 0.000 1.152 561 S CA -0.345 57.918 58.200 0.105 0.000 0.910 561 S CB 1.565 64.892 63.200 0.212 0.000 1.105 561 S HN 0.322 nan 8.310 nan 0.000 0.465 562 A N 4.127 126.843 122.820 -0.172 0.000 1.908 562 A HA 0.015 4.333 4.320 -0.003 0.000 0.218 562 A C 1.774 179.108 177.584 -0.416 0.000 1.181 562 A CA 1.322 53.104 52.037 -0.424 0.000 0.627 562 A CB -0.815 17.738 19.000 -0.745 0.000 0.818 562 A HN 0.933 nan 8.150 nan 0.000 0.445 563 W N -0.303 121.002 121.300 0.009 0.000 2.388 563 W HA -0.078 4.580 4.660 -0.004 0.000 0.294 563 W C 2.525 179.037 176.519 -0.011 0.000 1.212 563 W CA 1.165 58.514 57.345 0.007 0.000 1.271 563 W CB -0.564 28.907 29.460 0.019 0.000 1.126 563 W HN 0.413 nan 8.180 nan 0.000 0.535 564 R N 0.091 120.714 120.500 0.205 0.000 2.075 564 R HA -0.109 4.229 4.340 -0.003 0.000 0.232 564 R C 2.131 178.452 176.300 0.034 0.000 1.126 564 R CA 1.364 57.534 56.100 0.116 0.000 0.963 564 R CB -0.732 29.638 30.300 0.116 0.000 0.858 564 R HN 0.180 nan 8.270 nan 0.000 0.435 565 I N 0.742 121.300 120.570 -0.020 0.000 2.179 565 I HA -0.330 3.838 4.170 -0.003 0.000 0.242 565 I C 2.494 178.504 176.117 -0.177 0.000 1.088 565 I CA 1.502 62.735 61.300 -0.112 0.000 1.357 565 I CB -0.189 37.718 38.000 -0.155 0.000 1.051 565 I HN 0.183 nan 8.210 nan 0.000 0.409 566 M N -0.321 119.180 119.600 -0.166 0.000 2.080 566 M HA -0.226 4.252 4.480 -0.003 0.000 0.260 566 M C 2.383 178.569 176.300 -0.190 0.000 1.068 566 M CA 2.073 57.264 55.300 -0.182 0.000 1.109 566 M CB -0.783 31.734 32.600 -0.138 0.000 1.342 566 M HN 0.250 nan 8.290 nan 0.000 0.405 567 T N 0.113 114.597 114.554 -0.117 0.000 2.684 567 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 567 T C 1.758 176.386 174.700 -0.121 0.000 1.036 567 T CA 1.997 64.022 62.100 -0.124 0.000 1.148 567 T CB -0.418 68.434 68.868 -0.026 0.000 0.863 567 T HN 0.435 nan 8.240 nan 0.000 0.436 568 T N 2.561 117.064 114.554 -0.086 0.000 2.720 568 T HA -0.016 4.332 4.350 -0.003 0.000 0.268 568 T C 1.966 176.573 174.700 -0.156 0.000 1.037 568 T CA 0.991 63.048 62.100 -0.071 0.000 1.144 568 T CB -0.482 68.378 68.868 -0.014 0.000 0.864 568 T HN 0.283 nan 8.240 nan 0.000 0.444 569 L N 1.035 122.100 121.223 -0.264 0.000 2.046 569 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 569 L C 2.590 179.358 176.870 -0.169 0.000 1.077 569 L CA 0.982 55.625 54.840 -0.328 0.000 0.747 569 L CB -0.690 41.075 42.059 -0.489 0.000 0.896 569 L HN 0.214 nan 8.230 nan 0.000 0.432 570 N N -0.190 118.392 118.700 -0.196 0.000 2.166 570 N HA -0.143 4.595 4.740 -0.003 0.000 0.186 570 N C 1.853 177.323 175.510 -0.067 0.000 1.019 570 N CA 1.282 54.226 53.050 -0.177 0.000 0.856 570 N CB -0.163 38.013 38.487 -0.519 0.000 0.993 570 N HN 0.247 nan 8.380 nan 0.000 0.426 571 M N 0.335 119.897 119.600 -0.064 0.000 2.175 571 M HA -0.048 4.430 4.480 -0.003 0.000 0.264 571 M C 2.132 178.442 176.300 0.017 0.000 1.063 571 M CA 0.762 56.059 55.300 -0.005 0.000 1.119 571 M CB -1.134 31.469 32.600 0.005 0.000 1.377 571 M HN 0.112 nan 8.290 nan 0.000 0.415 572 L N 0.738 121.964 121.223 0.004 0.000 2.056 572 L HA 0.009 4.347 4.340 -0.003 0.000 0.207 572 L C 2.327 179.236 176.870 0.066 0.000 1.078 572 L CA 2.178 57.039 54.840 0.035 0.000 0.749 572 L CB -1.375 40.693 42.059 0.016 0.000 0.901 572 L HN 0.298 nan 8.230 nan 0.000 0.433 573 G N -0.893 107.951 108.800 0.074 0.000 2.442 573 G HA2 -0.251 3.706 3.960 -0.003 0.000 0.219 573 G HA3 -0.251 3.706 3.960 -0.003 0.000 0.219 573 G C 1.509 176.467 174.900 0.097 0.000 1.141 573 G CA 0.645 45.825 45.100 0.133 0.000 0.763 573 G HN 0.616 nan 8.290 nan 0.000 0.554 574 G N 0.395 109.228 108.800 0.055 0.000 2.422 574 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.218 574 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.218 574 G C 1.958 176.882 174.900 0.040 0.000 1.146 574 G CA 0.765 45.879 45.100 0.025 0.000 0.769 574 G HN 0.459 nan 8.290 nan 0.000 0.547 575 R N -0.095 120.437 120.500 0.055 0.000 2.092 575 R HA -0.022 4.316 4.340 -0.003 0.000 0.231 575 R C 2.802 179.145 176.300 0.072 0.000 1.119 575 R CA 1.218 57.354 56.100 0.061 0.000 0.970 575 R CB -0.212 30.127 30.300 0.065 0.000 0.864 575 R HN 0.328 nan 8.270 nan 0.000 0.440 576 Q N 0.254 120.105 119.800 0.086 0.000 2.084 576 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 576 Q C 2.297 178.359 176.000 0.103 0.000 0.978 576 Q CA 1.312 57.173 55.803 0.096 0.000 0.844 576 Q CB -0.226 28.587 28.738 0.124 0.000 0.898 576 Q HN 0.228 nan 8.270 nan 0.000 0.426 577 V N 1.272 121.252 119.914 0.109 0.000 2.427 577 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 577 V C 2.321 178.469 176.094 0.090 0.000 1.051 577 V CA 1.215 63.583 62.300 0.114 0.000 1.048 577 V CB -0.479 31.371 31.823 0.045 0.000 0.666 577 V HN 0.245 nan 8.190 nan 0.000 0.456 578 I N 0.570 121.179 120.570 0.065 0.000 2.226 578 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 578 I C 2.639 178.807 176.117 0.086 0.000 1.100 578 I CA 1.560 62.899 61.300 0.065 0.000 1.374 578 I CB -0.546 37.485 38.000 0.052 0.000 1.057 578 I HN 0.289 nan 8.210 nan 0.000 0.413 579 A N 0.589 123.461 122.820 0.086 0.000 1.933 579 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 579 A C 2.506 180.169 177.584 0.132 0.000 1.175 579 A CA 1.721 53.815 52.037 0.096 0.000 0.628 579 A CB -0.726 18.319 19.000 0.074 0.000 0.814 579 A HN 0.435 nan 8.150 nan 0.000 0.444 580 A N -0.682 122.216 122.820 0.130 0.000 1.969 580 A HA 0.083 4.401 4.320 -0.003 0.000 0.218 580 A C 2.151 179.907 177.584 0.288 0.000 1.169 580 A CA 1.553 53.712 52.037 0.203 0.000 0.635 580 A CB -0.646 18.450 19.000 0.159 0.000 0.810 580 A HN 0.343 nan 8.150 nan 0.000 0.445 581 V N 0.111 120.132 119.914 0.178 0.000 2.453 581 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 581 V C 2.364 178.518 176.094 0.101 0.000 1.048 581 V CA 2.215 64.592 62.300 0.128 0.000 1.049 581 V CB -0.576 31.311 31.823 0.107 0.000 0.672 581 V HN 0.543 nan 8.190 nan 0.000 0.457 582 K N -1.072 119.401 120.400 0.123 0.000 2.148 582 K HA -0.225 4.093 4.320 -0.003 0.000 0.204 582 K C 1.939 178.609 176.600 0.116 0.000 1.050 582 K CA 1.834 58.182 56.287 0.103 0.000 0.942 582 K CB -0.272 32.291 32.500 0.104 0.000 0.724 582 K HN 0.659 nan 8.250 nan 0.000 0.446 583 W N 1.683 122.953 121.300 -0.051 0.000 2.379 583 W HA -0.149 4.510 4.660 -0.001 0.000 0.307 583 W C 2.116 178.535 176.519 -0.166 0.000 1.200 583 W CA 1.774 59.070 57.345 -0.082 0.000 1.297 583 W CB -0.376 29.039 29.460 -0.075 0.000 1.140 583 W HN 0.020 nan 8.180 nan 0.000 0.507 584 A N 0.971 123.560 122.820 -0.385 0.000 1.940 584 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 584 A C 1.910 179.040 177.584 -0.756 0.000 1.176 584 A CA 2.158 53.580 52.037 -1.024 0.000 0.631 584 A CB -0.788 17.584 19.000 -1.048 0.000 0.814 584 A HN 0.441 nan 8.150 nan 0.000 0.446 585 K N -0.331 119.904 120.400 -0.276 0.000 2.209 585 K HA -0.011 4.306 4.320 -0.003 0.000 0.204 585 K C 1.825 178.394 176.600 -0.051 0.000 1.048 585 K CA 1.020 57.301 56.287 -0.010 0.000 0.940 585 K CB -0.236 32.295 32.500 0.052 0.000 0.729 585 K HN 0.448 nan 8.250 nan 0.000 0.451 586 A N 0.934 123.658 122.820 -0.160 0.000 2.251 586 A HA 0.115 4.433 4.320 -0.003 0.000 0.209 586 A C 0.748 178.222 177.584 -0.184 0.000 1.187 586 A CA -0.106 51.855 52.037 -0.128 0.000 0.823 586 A CB -0.176 18.768 19.000 -0.093 0.000 0.846 586 A HN 0.113 nan 8.150 nan 0.000 0.486 587 I N 1.824 122.202 120.570 -0.320 0.000 2.517 587 I HA 0.104 4.272 4.170 -0.003 0.000 0.285 587 I C -2.245 173.843 176.117 -0.048 0.000 1.106 587 I CA -1.865 59.260 61.300 -0.292 0.000 1.402 587 I CB 1.028 38.697 38.000 -0.552 0.000 1.399 587 I HN 0.033 nan 8.210 nan 0.000 0.535 588 P HA -0.002 nan 4.420 nan 0.000 0.260 588 P C 0.810 178.159 177.300 0.082 0.000 1.185 588 P CA 0.818 63.949 63.100 0.052 0.000 0.763 588 P CB 0.538 32.267 31.700 0.049 0.000 0.776 589 G N 3.066 111.904 108.800 0.063 0.000 2.299 589 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.237 589 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.237 589 G C 0.946 175.895 174.900 0.081 0.000 1.027 589 G CA 0.216 45.351 45.100 0.058 0.000 0.619 589 G HN 0.476 nan 8.290 nan 0.000 0.513 590 F N 2.894 122.818 119.950 -0.043 0.000 2.065 590 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 590 F C 2.847 178.628 175.800 -0.033 0.000 1.112 590 F CA 2.777 60.746 58.000 -0.051 0.000 1.212 590 F CB -0.178 38.748 39.000 -0.123 0.000 0.975 590 F HN 0.384 nan 8.300 nan 0.000 0.476 591 R N 0.170 120.728 120.500 0.097 0.000 2.285 591 R HA -0.081 4.257 4.340 -0.003 0.000 0.213 591 R C 1.206 177.461 176.300 -0.075 0.000 1.068 591 R CA 1.736 57.833 56.100 -0.006 0.000 1.004 591 R CB -1.177 29.157 30.300 0.056 0.000 0.873 591 R HN 0.421 nan 8.270 nan 0.000 0.467 592 N N 0.314 118.976 118.700 -0.063 0.000 2.422 592 N HA 0.114 4.852 4.740 -0.003 0.000 0.181 592 N C -0.090 175.373 175.510 -0.078 0.000 1.080 592 N CA -0.258 52.758 53.050 -0.057 0.000 0.893 592 N CB 0.192 38.664 38.487 -0.025 0.000 0.973 592 N HN 0.091 nan 8.380 nan 0.000 0.456 593 L N 0.901 122.042 121.223 -0.137 0.000 2.464 593 L HA 0.057 4.395 4.340 -0.003 0.000 0.264 593 L C 1.101 177.905 176.870 -0.111 0.000 1.199 593 L CA -0.426 54.339 54.840 -0.125 0.000 0.818 593 L CB 0.315 42.235 42.059 -0.231 0.000 1.102 593 L HN 0.332 nan 8.230 nan 0.000 0.473 594 H N 1.426 120.414 119.070 -0.137 0.000 3.038 594 H HA -0.082 4.470 4.556 -0.007 0.000 0.338 594 H C 0.702 175.941 175.328 -0.148 0.000 1.041 594 H CA 0.087 56.064 56.048 -0.118 0.000 1.394 594 H CB 1.123 30.826 29.762 -0.099 0.000 1.357 594 H HN 0.510 nan 8.280 nan 0.000 0.600 595 L N 4.206 125.275 121.223 -0.255 0.000 2.079 595 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 595 L C 1.610 178.498 176.870 0.030 0.000 1.081 595 L CA 1.870 56.638 54.840 -0.119 0.000 0.752 595 L CB -0.461 41.502 42.059 -0.160 0.000 0.896 595 L HN 0.634 nan 8.230 nan 0.000 0.433 596 D N -0.445 120.124 120.400 0.282 0.000 2.144 596 D HA -0.156 4.482 4.640 -0.003 0.000 0.200 596 D C 1.772 178.055 176.300 -0.029 0.000 0.978 596 D CA 1.229 55.295 54.000 0.110 0.000 0.833 596 D CB -0.162 40.667 40.800 0.049 0.000 0.961 596 D HN 0.411 nan 8.370 nan 0.000 0.470 597 D N 0.369 120.745 120.400 -0.040 0.000 2.117 597 D HA -0.104 4.534 4.640 -0.003 0.000 0.198 597 D C 2.100 178.294 176.300 -0.177 0.000 0.982 597 D CA 0.717 54.630 54.000 -0.146 0.000 0.828 597 D CB -0.216 40.501 40.800 -0.139 0.000 0.967 597 D HN 0.319 nan 8.370 nan 0.000 0.464 598 Q N -0.233 119.430 119.800 -0.228 0.000 2.050 598 Q HA -0.096 4.241 4.340 -0.003 0.000 0.202 598 Q C 2.354 178.367 176.000 0.021 0.000 0.980 598 Q CA 1.099 56.733 55.803 -0.281 0.000 0.840 598 Q CB -0.123 28.410 28.738 -0.341 0.000 0.898 598 Q HN 0.336 nan 8.270 nan 0.000 0.424 599 M N -0.183 119.413 119.600 -0.007 0.000 2.086 599 M HA -0.155 4.323 4.480 -0.003 0.000 0.261 599 M C 2.239 178.524 176.300 -0.026 0.000 1.067 599 M CA 1.406 56.718 55.300 0.020 0.000 1.116 599 M CB -0.525 32.076 32.600 0.002 0.000 1.348 599 M HN 0.191 nan 8.290 nan 0.000 0.407 600 T N 1.478 115.947 114.554 -0.141 0.000 2.708 600 T HA -0.097 4.251 4.350 -0.003 0.000 0.266 600 T C 1.875 176.350 174.700 -0.375 0.000 1.037 600 T CA 1.171 63.043 62.100 -0.380 0.000 1.146 600 T CB -0.335 68.243 68.868 -0.483 0.000 0.865 600 T HN 0.295 nan 8.240 nan 0.000 0.435 601 L N 0.245 121.386 121.223 -0.136 0.000 2.046 601 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 601 L C 2.428 179.410 176.870 0.186 0.000 1.077 601 L CA 1.125 55.992 54.840 0.046 0.000 0.747 601 L CB -0.487 41.701 42.059 0.214 0.000 0.896 601 L HN 0.261 nan 8.230 nan 0.000 0.432 602 L N -1.053 120.306 121.223 0.226 0.000 2.109 602 L HA -0.199 4.139 4.340 -0.003 0.000 0.207 602 L C 2.626 179.710 176.870 0.356 0.000 1.086 602 L CA 1.108 56.117 54.840 0.282 0.000 0.760 602 L CB -0.350 41.859 42.059 0.251 0.000 0.910 602 L HN 0.290 nan 8.230 nan 0.000 0.437 603 Q N -1.262 118.707 119.800 0.282 0.000 2.119 603 Q HA -0.183 4.155 4.340 -0.003 0.000 0.201 603 Q C 1.994 178.416 176.000 0.703 0.000 0.972 603 Q CA 1.340 57.402 55.803 0.432 0.000 0.847 603 Q CB -0.010 28.894 28.738 0.277 0.000 0.903 603 Q HN 0.440 nan 8.270 nan 0.000 0.433 604 Y N -0.310 120.170 120.300 0.300 0.000 2.365 604 Y HA -0.032 4.517 4.550 -0.002 0.000 0.293 604 Y C 2.536 178.594 175.900 0.264 0.000 1.119 604 Y CA 1.011 59.270 58.100 0.264 0.000 1.203 604 Y CB -0.422 38.135 38.460 0.161 0.000 1.026 604 Y HN 0.154 nan 8.280 nan 0.000 0.549 605 S N -0.281 115.660 115.700 0.401 0.000 2.517 605 S HA -0.059 4.409 4.470 -0.003 0.000 0.214 605 S C 1.785 176.580 174.600 0.325 0.000 0.991 605 S CA -0.085 58.284 58.200 0.283 0.000 0.906 605 S CB -0.998 62.283 63.200 0.136 0.000 0.789 605 S HN 0.594 nan 8.310 nan 0.000 0.513 606 W N 1.701 123.166 121.300 0.275 0.000 2.321 606 W HA -0.194 4.464 4.660 -0.004 0.000 0.306 606 W C 1.613 178.247 176.519 0.191 0.000 1.217 606 W CA 1.298 58.768 57.345 0.208 0.000 1.257 606 W CB -1.102 28.458 29.460 0.167 0.000 1.145 606 W HN 0.416 nan 8.180 nan 0.000 0.509 607 M N 0.839 119.821 119.600 -1.030 0.000 2.175 607 M HA -0.029 4.449 4.480 -0.003 0.000 0.264 607 M C 2.056 178.123 176.300 -0.388 0.000 1.063 607 M CA 1.751 56.455 55.300 -0.994 0.000 1.119 607 M CB -1.106 30.753 32.600 -1.235 0.000 1.377 607 M HN -0.037 nan 8.290 nan 0.000 0.415 608 F N -0.387 119.398 119.950 -0.276 0.000 2.102 608 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 608 F C 1.971 177.734 175.800 -0.063 0.000 1.105 608 F CA 1.485 59.387 58.000 -0.163 0.000 1.239 608 F CB -0.751 38.146 39.000 -0.171 0.000 0.991 608 F HN 0.078 nan 8.300 nan 0.000 0.474 609 L N -0.945 120.390 121.223 0.188 0.000 2.046 609 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 609 L C 2.504 179.450 176.870 0.127 0.000 1.077 609 L CA 0.907 55.821 54.840 0.124 0.000 0.747 609 L CB -0.598 41.524 42.059 0.105 0.000 0.896 609 L HN 0.175 nan 8.230 nan 0.000 0.432 610 M N -0.789 118.887 119.600 0.127 0.000 2.132 610 M HA -0.121 4.357 4.480 -0.003 0.000 0.263 610 M C 2.378 178.735 176.300 0.095 0.000 1.065 610 M CA 1.410 56.790 55.300 0.133 0.000 1.122 610 M CB -0.988 31.731 32.600 0.199 0.000 1.365 610 M HN 0.091 nan 8.290 nan 0.000 0.411 611 V N -0.473 119.469 119.914 0.047 0.000 2.453 611 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 611 V C 2.228 178.403 176.094 0.136 0.000 1.048 611 V CA 1.315 63.635 62.300 0.033 0.000 1.049 611 V CB -0.844 30.948 31.823 -0.052 0.000 0.672 611 V HN 0.209 nan 8.190 nan 0.000 0.457 612 F N 1.414 121.382 119.950 0.029 0.000 2.146 612 F HA -0.052 4.473 4.527 -0.003 0.000 0.298 612 F C 2.279 178.216 175.800 0.229 0.000 1.096 612 F CA 1.116 59.185 58.000 0.115 0.000 1.275 612 F CB -0.523 38.539 39.000 0.103 0.000 1.008 612 F HN 0.085 nan 8.300 nan 0.000 0.480 613 A N -0.135 122.848 122.820 0.272 0.000 1.930 613 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 613 A C 2.079 179.714 177.584 0.086 0.000 1.175 613 A CA 1.465 53.636 52.037 0.224 0.000 0.627 613 A CB -1.168 17.925 19.000 0.156 0.000 0.815 613 A HN 0.439 nan 8.150 nan 0.000 0.443 614 L N 0.293 121.523 121.223 0.011 0.000 2.083 614 L HA -0.033 4.305 4.340 -0.003 0.000 0.209 614 L C 2.285 179.057 176.870 -0.163 0.000 1.083 614 L CA 2.360 57.119 54.840 -0.135 0.000 0.752 614 L CB -1.044 40.890 42.059 -0.208 0.000 0.899 614 L HN 0.272 nan 8.230 nan 0.000 0.433 615 G N -0.932 107.804 108.800 -0.107 0.000 2.421 615 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.216 615 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.216 615 G C 1.482 176.294 174.900 -0.147 0.000 1.171 615 G CA 0.690 45.702 45.100 -0.147 0.000 0.775 615 G HN 0.638 nan 8.290 nan 0.000 0.543 616 W N 1.732 122.828 121.300 -0.340 0.000 2.354 616 W HA -0.090 4.568 4.660 -0.002 0.000 0.315 616 W C 2.641 178.991 176.519 -0.281 0.000 1.206 616 W CA 1.445 58.547 57.345 -0.405 0.000 1.290 616 W CB -0.139 28.799 29.460 -0.871 0.000 1.152 616 W HN 0.181 nan 8.180 nan 0.000 0.489 617 R N 0.189 120.589 120.500 -0.166 0.000 2.091 617 R HA -0.144 4.194 4.340 -0.003 0.000 0.238 617 R C 2.412 178.524 176.300 -0.312 0.000 1.136 617 R CA 2.109 58.062 56.100 -0.244 0.000 0.959 617 R CB -0.839 29.376 30.300 -0.142 0.000 0.856 617 R HN 0.049 nan 8.270 nan 0.000 0.437 618 S N 0.248 115.788 115.700 -0.267 0.000 2.402 618 S HA -0.156 4.312 4.470 -0.003 0.000 0.229 618 S C 1.559 176.028 174.600 -0.217 0.000 1.021 618 S CA 1.062 59.115 58.200 -0.245 0.000 0.974 618 S CB -0.316 62.738 63.200 -0.243 0.000 0.800 618 S HN 0.404 nan 8.310 nan 0.000 0.484 619 Y N 2.972 123.017 120.300 -0.424 0.000 2.153 619 Y HA 0.008 4.556 4.550 -0.004 0.000 0.289 619 Y C 2.141 177.735 175.900 -0.510 0.000 1.127 619 Y CA 1.240 59.066 58.100 -0.456 0.000 1.131 619 Y CB -0.436 37.696 38.460 -0.547 0.000 0.995 619 Y HN -0.038 nan 8.280 nan 0.000 0.505 620 R N 0.282 120.211 120.500 -0.951 0.000 2.092 620 R HA -0.081 4.257 4.340 -0.003 0.000 0.231 620 R C 1.907 177.877 176.300 -0.550 0.000 1.119 620 R CA 1.289 56.793 56.100 -0.993 0.000 0.970 620 R CB -0.642 29.026 30.300 -1.053 0.000 0.864 620 R HN 0.495 nan 8.270 nan 0.000 0.440 621 Q N -0.978 118.575 119.800 -0.411 0.000 2.376 621 Q HA 0.213 4.551 4.340 -0.003 0.000 0.206 621 Q C 0.865 176.734 176.000 -0.218 0.000 0.921 621 Q CA 1.068 56.705 55.803 -0.275 0.000 0.911 621 Q CB 0.710 29.310 28.738 -0.230 0.000 1.032 621 Q HN 0.278 nan 8.270 nan 0.000 0.510 622 A N -0.640 122.050 122.820 -0.216 0.000 2.674 622 A HA 0.330 4.648 4.320 -0.003 0.000 0.274 622 A C 0.351 177.854 177.584 -0.135 0.000 1.065 622 A CA 0.156 52.098 52.037 -0.159 0.000 0.978 622 A CB 0.455 19.369 19.000 -0.143 0.000 1.242 622 A HN 0.025 nan 8.150 nan 0.000 0.583 623 S N -0.840 114.775 115.700 -0.142 0.000 3.473 623 S HA -0.184 4.284 4.470 -0.003 0.000 0.339 623 S C 1.524 176.085 174.600 -0.066 0.000 1.148 623 S CA 1.435 59.592 58.200 -0.072 0.000 0.969 623 S CB -1.844 61.312 63.200 -0.072 0.000 0.936 623 S HN 2.490 nan 8.310 nan 0.000 0.530 624 G N 0.239 108.982 108.800 -0.095 0.000 2.148 624 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.254 624 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.254 624 G C 0.324 175.154 174.900 -0.116 0.000 0.981 624 G CA 0.645 45.672 45.100 -0.123 0.000 0.670 624 G HN 0.702 nan 8.290 nan 0.000 0.528 625 N N -0.802 117.835 118.700 -0.104 0.000 2.388 625 N HA 0.391 5.129 4.740 -0.003 0.000 0.176 625 N C 0.570 176.026 175.510 -0.089 0.000 1.062 625 N CA 0.394 53.391 53.050 -0.088 0.000 0.895 625 N CB 0.367 38.810 38.487 -0.073 0.000 1.018 625 N HN 0.457 nan 8.380 nan 0.000 0.456 626 L N 0.624 121.783 121.223 -0.107 0.000 2.371 626 L HA 0.461 4.799 4.340 -0.003 0.000 0.262 626 L C -0.905 175.878 176.870 -0.145 0.000 1.006 626 L CA -0.856 53.923 54.840 -0.103 0.000 0.818 626 L CB 2.465 44.471 42.059 -0.089 0.000 1.354 626 L HN -0.092 nan 8.230 nan 0.000 0.415 627 L N 1.757 122.894 121.223 -0.144 0.000 2.342 627 L HA 0.214 4.552 4.340 -0.003 0.000 0.285 627 L C -0.605 176.102 176.870 -0.271 0.000 1.095 627 L CA -0.250 54.429 54.840 -0.268 0.000 0.843 627 L CB 0.598 42.524 42.059 -0.222 0.000 1.201 627 L HN 0.665 nan 8.230 nan 0.000 0.445 628 C N 4.235 123.334 119.300 -0.335 0.000 2.225 628 C HA 0.152 4.610 4.460 -0.003 0.000 0.437 628 C C 1.575 176.402 174.990 -0.273 0.000 1.039 628 C CA -0.688 58.185 59.018 -0.241 0.000 1.406 628 C CB -1.567 26.045 27.740 -0.214 0.000 1.548 628 C HN 0.745 nan 8.230 nan 0.000 0.515 629 F N 1.736 121.606 119.950 -0.133 0.000 2.146 629 F HA 0.101 4.626 4.527 -0.004 0.000 0.298 629 F C 1.608 177.335 175.800 -0.123 0.000 1.096 629 F CA 1.561 59.490 58.000 -0.117 0.000 1.275 629 F CB 0.014 38.934 39.000 -0.133 0.000 1.008 629 F HN 0.590 nan 8.300 nan 0.000 0.480 630 A N -1.790 121.032 122.820 0.002 0.000 2.601 630 A HA 0.494 4.812 4.320 -0.003 0.000 0.291 630 A C -2.165 175.280 177.584 -0.233 0.000 1.075 630 A CA -0.988 50.971 52.037 -0.128 0.000 0.671 630 A CB 0.238 19.178 19.000 -0.100 0.000 1.277 630 A HN -0.171 nan 8.150 nan 0.000 0.417 631 P HA -0.081 nan 4.420 nan 0.000 0.220 631 P C 0.295 177.442 177.300 -0.255 0.000 1.148 631 P CA 1.806 64.659 63.100 -0.412 0.000 0.803 631 P CB 0.128 31.396 31.700 -0.720 0.000 0.782 632 D N -1.908 118.348 120.400 -0.241 0.000 2.402 632 D HA 0.110 4.748 4.640 -0.003 0.000 0.216 632 D C 0.009 176.315 176.300 0.010 0.000 1.128 632 D CA -0.153 53.848 54.000 0.001 0.000 0.833 632 D CB -0.205 40.698 40.800 0.171 0.000 0.971 632 D HN 0.053 nan 8.370 nan 0.000 0.503 633 L N 1.029 122.194 121.223 -0.095 0.000 2.492 633 L HA 0.430 4.768 4.340 -0.003 0.000 0.259 633 L C -1.724 175.100 176.870 -0.077 0.000 1.229 633 L CA -0.567 54.153 54.840 -0.199 0.000 0.903 633 L CB 0.861 42.743 42.059 -0.294 0.000 1.114 633 L HN -0.046 nan 8.230 nan 0.000 0.494 634 I N 4.576 125.106 120.570 -0.066 0.000 2.362 634 I HA 0.418 4.586 4.170 -0.003 0.000 0.289 634 I C -0.330 175.777 176.117 -0.016 0.000 0.994 634 I CA -0.611 60.672 61.300 -0.029 0.000 1.158 634 I CB 1.712 39.681 38.000 -0.052 0.000 1.315 634 I HN 0.260 nan 8.210 nan 0.000 0.451 635 I N 6.229 126.819 120.570 0.033 0.000 2.297 635 I HA 0.169 4.337 4.170 -0.003 0.000 0.291 635 I C 0.165 176.279 176.117 -0.005 0.000 1.033 635 I CA -0.467 60.845 61.300 0.021 0.000 1.253 635 I CB 0.372 38.419 38.000 0.078 0.000 1.396 635 I HN 0.624 nan 8.210 nan 0.000 0.476 636 N N 5.028 123.721 118.700 -0.012 0.000 2.327 636 N HA -0.026 4.712 4.740 -0.003 0.000 0.257 636 N C 0.788 176.289 175.510 -0.016 0.000 1.281 636 N CA -0.300 52.739 53.050 -0.018 0.000 0.942 636 N CB 0.731 39.211 38.487 -0.012 0.000 1.199 636 N HN 0.483 nan 8.380 nan 0.000 0.532 637 E N -0.501 119.689 120.200 -0.016 0.000 2.085 637 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 637 E C 1.733 178.336 176.600 0.005 0.000 0.994 637 E CA 1.722 58.116 56.400 -0.009 0.000 0.801 637 E CB -0.221 29.475 29.700 -0.008 0.000 0.743 637 E HN 0.725 nan 8.360 nan 0.000 0.453 638 Q N -0.205 119.598 119.800 0.005 0.000 2.050 638 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 638 Q C 2.272 178.278 176.000 0.010 0.000 0.980 638 Q CA 1.637 57.446 55.803 0.010 0.000 0.840 638 Q CB -0.035 28.709 28.738 0.009 0.000 0.898 638 Q HN 0.219 nan 8.270 nan 0.000 0.424 639 R N -0.439 120.063 120.500 0.003 0.000 2.115 639 R HA -0.044 4.294 4.340 -0.003 0.000 0.230 639 R C 2.232 178.524 176.300 -0.013 0.000 1.111 639 R CA 1.386 57.483 56.100 -0.005 0.000 0.976 639 R CB -0.131 30.163 30.300 -0.009 0.000 0.870 639 R HN 0.378 nan 8.270 nan 0.000 0.445 640 M N 0.158 119.752 119.600 -0.010 0.000 2.476 640 M HA -0.061 4.417 4.480 -0.003 0.000 0.262 640 M C 1.260 177.568 176.300 0.014 0.000 1.079 640 M CA 1.313 56.600 55.300 -0.023 0.000 1.104 640 M CB 0.077 32.652 32.600 -0.042 0.000 1.409 640 M HN 0.157 nan 8.290 nan 0.000 0.467 641 T N -2.258 112.332 114.554 0.059 0.000 3.134 641 T HA 0.381 4.729 4.350 -0.003 0.000 0.260 641 T C 0.394 175.147 174.700 0.087 0.000 1.027 641 T CA -0.350 61.841 62.100 0.152 0.000 0.913 641 T CB -0.207 68.751 68.868 0.149 0.000 1.046 641 T HN 0.120 nan 8.240 nan 0.000 0.553 642 L N 1.512 122.756 121.223 0.036 0.000 2.482 642 L HA 0.206 4.544 4.340 -0.003 0.000 0.273 642 L C -1.024 175.851 176.870 0.009 0.000 1.228 642 L CA -1.816 53.028 54.840 0.006 0.000 0.827 642 L CB 0.541 42.585 42.059 -0.026 0.000 1.099 642 L HN -0.028 nan 8.230 nan 0.000 0.494 643 P HA -0.166 nan 4.420 nan 0.000 0.216 643 P C 0.934 178.235 177.300 0.002 0.000 1.157 643 P CA 1.483 64.584 63.100 0.001 0.000 0.880 643 P CB 0.129 31.838 31.700 0.015 0.000 0.791 644 C N -2.293 116.959 119.300 -0.080 0.000 2.693 644 C HA 0.281 4.739 4.460 -0.003 0.000 0.286 644 C C 1.955 176.845 174.990 -0.166 0.000 1.277 644 C CA 0.063 59.001 59.018 -0.134 0.000 1.705 644 C CB -1.506 26.038 27.740 -0.326 0.000 1.879 644 C HN 0.218 nan 8.230 nan 0.000 0.607 645 M N -1.478 118.055 119.600 -0.112 0.000 2.571 645 M HA 0.122 4.600 4.480 -0.003 0.000 0.259 645 M C 1.755 178.008 176.300 -0.079 0.000 1.205 645 M CA 0.648 55.872 55.300 -0.127 0.000 1.138 645 M CB -1.189 31.348 32.600 -0.104 0.000 1.329 645 M HN 0.444 nan 8.290 nan 0.000 0.503 646 Y N 2.117 122.350 120.300 -0.112 0.000 2.040 646 Y HA -0.352 4.196 4.550 -0.003 0.000 0.275 646 Y C 2.146 177.969 175.900 -0.128 0.000 1.171 646 Y CA 2.751 60.793 58.100 -0.097 0.000 1.123 646 Y CB -0.425 37.996 38.460 -0.066 0.000 0.963 646 Y HN 0.327 nan 8.280 nan 0.000 0.493 647 D N -0.976 119.392 120.400 -0.053 0.000 2.084 647 D HA -0.235 4.403 4.640 -0.003 0.000 0.196 647 D C 2.254 178.361 176.300 -0.321 0.000 0.985 647 D CA 1.896 55.795 54.000 -0.169 0.000 0.826 647 D CB -0.387 40.496 40.800 0.137 0.000 0.978 647 D HN 0.696 nan 8.370 nan 0.000 0.456 648 Q N -0.396 119.175 119.800 -0.382 0.000 2.124 648 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 648 Q C 2.270 178.106 176.000 -0.273 0.000 0.977 648 Q CA 1.459 56.964 55.803 -0.497 0.000 0.850 648 Q CB -0.689 27.523 28.738 -0.875 0.000 0.901 648 Q HN 0.310 nan 8.270 nan 0.000 0.429 649 C N 1.146 120.290 119.300 -0.259 0.000 2.440 649 C HA -0.008 4.449 4.460 -0.003 0.000 0.278 649 C C 2.499 177.358 174.990 -0.218 0.000 1.295 649 C CA 0.693 59.602 59.018 -0.181 0.000 1.738 649 C CB -0.635 27.013 27.740 -0.153 0.000 1.987 649 C HN 0.503 nan 8.230 nan 0.000 0.492 650 K N 0.007 120.185 120.400 -0.370 0.000 2.032 650 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 650 K C 1.655 178.133 176.600 -0.204 0.000 1.048 650 K CA 1.715 57.781 56.287 -0.369 0.000 0.927 650 K CB -0.352 31.792 32.500 -0.593 0.000 0.712 650 K HN 0.696 nan 8.250 nan 0.000 0.441 651 H N -0.039 118.952 119.070 -0.130 0.000 2.357 651 H HA -0.025 4.530 4.556 -0.003 0.000 0.301 651 H C 2.167 177.470 175.328 -0.042 0.000 1.082 651 H CA 1.377 57.377 56.048 -0.079 0.000 1.342 651 H CB 0.058 29.763 29.762 -0.095 0.000 1.389 651 H HN 0.105 nan 8.280 nan 0.000 0.511 652 M N -0.226 119.396 119.600 0.037 0.000 2.229 652 M HA -0.118 4.360 4.480 -0.003 0.000 0.264 652 M C 1.802 178.075 176.300 -0.045 0.000 1.063 652 M CA 0.942 56.235 55.300 -0.012 0.000 1.114 652 M CB 0.047 32.636 32.600 -0.018 0.000 1.387 652 M HN 0.225 nan 8.290 nan 0.000 0.420 653 L N -0.376 120.816 121.223 -0.052 0.000 2.341 653 L HA -0.013 4.325 4.340 -0.003 0.000 0.214 653 L C 1.950 178.794 176.870 -0.044 0.000 1.115 653 L CA 1.122 55.911 54.840 -0.085 0.000 0.820 653 L CB -0.706 41.291 42.059 -0.103 0.000 0.944 653 L HN 0.127 nan 8.230 nan 0.000 0.452 654 F N 0.381 120.279 119.950 -0.088 0.000 2.063 654 F HA -0.317 4.208 4.527 -0.004 0.000 0.298 654 F C 2.222 177.987 175.800 -0.058 0.000 1.109 654 F CA 1.981 59.943 58.000 -0.064 0.000 1.212 654 F CB -0.273 38.711 39.000 -0.026 0.000 0.973 654 F HN 0.036 nan 8.300 nan 0.000 0.480 655 I N -0.520 119.943 120.570 -0.179 0.000 2.361 655 I HA -0.276 3.892 4.170 -0.003 0.000 0.251 655 I C 2.669 178.603 176.117 -0.305 0.000 1.133 655 I CA 1.588 62.740 61.300 -0.247 0.000 1.413 655 I CB -1.689 36.340 38.000 0.049 0.000 1.073 655 I HN 0.258 nan 8.210 nan 0.000 0.424 656 S N 0.747 116.294 115.700 -0.254 0.000 2.370 656 S HA -0.195 4.273 4.470 -0.003 0.000 0.226 656 S C 2.196 176.601 174.600 -0.325 0.000 1.033 656 S CA 2.352 60.394 58.200 -0.264 0.000 1.011 656 S CB -0.328 62.749 63.200 -0.206 0.000 0.852 656 S HN 0.690 nan 8.310 nan 0.000 0.457 657 T N -0.403 113.944 114.554 -0.344 0.000 2.833 657 T HA -0.012 4.336 4.350 -0.003 0.000 0.269 657 T C 1.563 176.031 174.700 -0.388 0.000 1.054 657 T CA 1.128 63.031 62.100 -0.329 0.000 1.135 657 T CB -0.352 68.349 68.868 -0.279 0.000 0.869 657 T HN 0.322 nan 8.240 nan 0.000 0.466 658 E N 1.199 121.097 120.200 -0.503 0.000 2.112 658 E HA 0.116 4.464 4.350 -0.003 0.000 0.190 658 E C 2.349 178.736 176.600 -0.355 0.000 0.979 658 E CA 0.561 56.720 56.400 -0.402 0.000 0.814 658 E CB -0.327 29.126 29.700 -0.411 0.000 0.762 658 E HN 0.531 nan 8.360 nan 0.000 0.460 659 L N 0.869 121.823 121.223 -0.447 0.000 2.083 659 L HA -0.232 4.106 4.340 -0.003 0.000 0.209 659 L C 2.744 178.988 176.870 -1.043 0.000 1.083 659 L CA 1.182 55.623 54.840 -0.664 0.000 0.752 659 L CB -0.372 41.229 42.059 -0.763 0.000 0.899 659 L HN 0.123 nan 8.230 nan 0.000 0.433 660 Q N 0.711 120.002 119.800 -0.849 0.000 2.046 660 Q HA -0.234 4.104 4.340 -0.003 0.000 0.200 660 Q C 2.258 178.094 176.000 -0.274 0.000 0.975 660 Q CA 1.711 57.208 55.803 -0.509 0.000 0.836 660 Q CB -0.210 28.404 28.738 -0.207 0.000 0.896 660 Q HN 0.251 nan 8.270 nan 0.000 0.428 661 R N -0.454 119.902 120.500 -0.240 0.000 2.083 661 R HA -0.110 4.228 4.340 -0.003 0.000 0.237 661 R C 1.923 178.155 176.300 -0.113 0.000 1.137 661 R CA 1.741 57.755 56.100 -0.144 0.000 0.951 661 R CB -0.327 29.893 30.300 -0.134 0.000 0.851 661 R HN 0.411 nan 8.270 nan 0.000 0.434 662 L N 0.929 122.064 121.223 -0.147 0.000 2.554 662 L HA 0.040 4.378 4.340 -0.003 0.000 0.226 662 L C 0.271 177.110 176.870 -0.053 0.000 1.137 662 L CA 0.122 54.913 54.840 -0.082 0.000 0.863 662 L CB 0.036 42.053 42.059 -0.071 0.000 0.985 662 L HN 0.283 nan 8.230 nan 0.000 0.451 663 Q N 0.271 120.013 119.800 -0.095 0.000 2.452 663 Q HA -0.166 4.172 4.340 -0.003 0.000 0.318 663 Q C -0.320 175.752 176.000 0.119 0.000 1.386 663 Q CA 0.365 56.189 55.803 0.036 0.000 0.872 663 Q CB -2.007 26.771 28.738 0.067 0.000 1.151 663 Q HN 0.211 nan 8.270 nan 0.000 0.417 664 V N 1.413 121.366 119.914 0.066 0.000 2.673 664 V HA 0.096 4.214 4.120 -0.003 0.000 0.303 664 V C 1.296 177.675 176.094 0.475 0.000 1.046 664 V CA 0.758 63.200 62.300 0.237 0.000 1.126 664 V CB 1.358 33.312 31.823 0.217 0.000 0.934 664 V HN 0.580 nan 8.190 nan 0.000 0.487 665 S N 4.180 120.115 115.700 0.392 0.000 2.652 665 S HA 0.265 4.733 4.470 -0.003 0.000 0.270 665 S C 0.709 175.613 174.600 0.507 0.000 1.243 665 S CA -0.306 58.148 58.200 0.424 0.000 0.999 665 S CB 0.640 63.997 63.200 0.263 0.000 0.973 665 S HN 0.620 nan 8.310 nan 0.000 0.544 666 Y N 1.132 121.623 120.300 0.319 0.000 2.224 666 Y HA -0.057 4.492 4.550 -0.003 0.000 0.289 666 Y C 2.250 178.162 175.900 0.019 0.000 1.146 666 Y CA 2.079 60.196 58.100 0.028 0.000 1.182 666 Y CB -0.517 37.995 38.460 0.085 0.000 0.983 666 Y HN 0.880 nan 8.280 nan 0.000 0.524 667 E N -0.208 120.037 120.200 0.074 0.000 2.072 667 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 667 E C 2.029 178.623 176.600 -0.010 0.000 0.985 667 E CA 1.383 57.763 56.400 -0.034 0.000 0.801 667 E CB -0.127 29.600 29.700 0.045 0.000 0.750 667 E HN 0.631 nan 8.360 nan 0.000 0.452 668 E N 0.224 120.474 120.200 0.084 0.000 2.058 668 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 668 E C 1.937 178.601 176.600 0.106 0.000 0.997 668 E CA 1.265 57.730 56.400 0.110 0.000 0.801 668 E CB -0.259 29.539 29.700 0.164 0.000 0.746 668 E HN 0.288 nan 8.360 nan 0.000 0.450 669 Y N 1.542 121.813 120.300 -0.047 0.000 2.128 669 Y HA -0.239 4.310 4.550 -0.003 0.000 0.284 669 Y C 1.916 177.737 175.900 -0.132 0.000 1.154 669 Y CA 1.489 59.523 58.100 -0.109 0.000 1.149 669 Y CB -0.347 37.742 38.460 -0.617 0.000 0.976 669 Y HN -0.050 nan 8.280 nan 0.000 0.505 670 L N -0.993 119.956 121.223 -0.457 0.000 2.042 670 L HA -0.318 4.020 4.340 -0.003 0.000 0.210 670 L C 2.645 179.369 176.870 -0.243 0.000 1.076 670 L CA 1.538 56.085 54.840 -0.489 0.000 0.749 670 L CB -0.929 40.873 42.059 -0.429 0.000 0.893 670 L HN 0.386 nan 8.230 nan 0.000 0.432 671 C N -0.568 118.668 119.300 -0.107 0.000 2.446 671 C HA -0.153 4.305 4.460 -0.003 0.000 0.277 671 C C 2.876 177.846 174.990 -0.034 0.000 1.275 671 C CA 0.672 59.696 59.018 0.009 0.000 1.727 671 C CB -0.626 27.158 27.740 0.073 0.000 2.010 671 C HN 0.488 nan 8.230 nan 0.000 0.486 672 M N 0.568 120.138 119.600 -0.049 0.000 2.159 672 M HA -0.179 4.299 4.480 -0.003 0.000 0.263 672 M C 2.277 178.419 176.300 -0.263 0.000 1.063 672 M CA 1.646 56.882 55.300 -0.107 0.000 1.110 672 M CB -0.544 32.068 32.600 0.019 0.000 1.374 672 M HN 0.353 nan 8.290 nan 0.000 0.411 673 K N 0.017 120.270 120.400 -0.244 0.000 2.097 673 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 673 K C 1.734 178.275 176.600 -0.099 0.000 1.049 673 K CA 1.651 57.778 56.287 -0.266 0.000 0.933 673 K CB 0.011 32.257 32.500 -0.424 0.000 0.717 673 K HN 0.242 nan 8.250 nan 0.000 0.442 674 T N 1.627 116.138 114.554 -0.072 0.000 2.746 674 T HA -0.100 4.248 4.350 -0.003 0.000 0.267 674 T C 1.711 176.297 174.700 -0.189 0.000 1.039 674 T CA 1.155 63.167 62.100 -0.147 0.000 1.142 674 T CB -0.124 68.397 68.868 -0.579 0.000 0.866 674 T HN 0.156 nan 8.240 nan 0.000 0.444 675 L N 0.433 121.574 121.223 -0.136 0.000 2.127 675 L HA -0.046 4.292 4.340 -0.003 0.000 0.211 675 L C 2.376 179.187 176.870 -0.098 0.000 1.089 675 L CA 0.990 55.791 54.840 -0.065 0.000 0.757 675 L CB -0.572 41.501 42.059 0.023 0.000 0.899 675 L HN 0.274 nan 8.230 nan 0.000 0.434 676 L N -0.899 120.222 121.223 -0.170 0.000 2.141 676 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 676 L C 2.470 179.250 176.870 -0.149 0.000 1.094 676 L CA 0.483 55.188 54.840 -0.226 0.000 0.763 676 L CB -0.381 41.520 42.059 -0.263 0.000 0.908 676 L HN 0.267 nan 8.230 nan 0.000 0.437 677 L N -0.002 121.209 121.223 -0.019 0.000 2.191 677 L HA -0.140 4.198 4.340 -0.003 0.000 0.212 677 L C 1.508 178.429 176.870 0.085 0.000 1.103 677 L CA 1.791 56.666 54.840 0.059 0.000 0.769 677 L CB -0.172 41.906 42.059 0.032 0.000 0.908 677 L HN 0.175 nan 8.230 nan 0.000 0.438 678 L N -1.381 119.876 121.223 0.056 0.000 3.062 678 L HA 0.259 4.597 4.340 -0.003 0.000 0.255 678 L C 1.193 178.178 176.870 0.191 0.000 1.274 678 L CA -0.082 54.882 54.840 0.207 0.000 1.047 678 L CB -0.097 41.945 42.059 -0.028 0.000 1.402 678 L HN -0.010 nan 8.230 nan 0.000 0.550 679 S N -1.087 114.626 115.700 0.021 0.000 2.523 679 S HA 0.201 4.669 4.470 -0.003 0.000 0.217 679 S C 0.574 175.189 174.600 0.025 0.000 0.996 679 S CA -0.054 58.136 58.200 -0.017 0.000 0.921 679 S CB 0.541 63.639 63.200 -0.170 0.000 0.829 679 S HN 0.284 nan 8.310 nan 0.000 0.495 680 S N 1.377 117.090 115.700 0.021 0.000 2.614 680 S HA 0.673 5.141 4.470 -0.003 0.000 0.288 680 S C -0.533 174.168 174.600 0.169 0.000 1.137 680 S CA -0.757 57.499 58.200 0.093 0.000 0.992 680 S CB 2.024 65.282 63.200 0.096 0.000 1.026 680 S HN 0.247 nan 8.310 nan 0.000 0.486 681 V N 0.194 120.188 119.914 0.134 0.000 3.160 681 V HA 0.811 4.929 4.120 -0.003 0.000 0.310 681 V C -3.229 172.977 176.094 0.186 0.000 1.181 681 V CA -3.187 59.139 62.300 0.043 0.000 1.047 681 V CB 1.366 33.047 31.823 -0.237 0.000 1.068 681 V HN 0.514 nan 8.190 nan 0.000 0.441 682 P HA 0.256 nan 4.420 nan 0.000 0.271 682 P C 0.395 177.716 177.300 0.036 0.000 1.216 682 P CA -0.166 63.029 63.100 0.159 0.000 0.776 682 P CB 0.733 32.456 31.700 0.039 0.000 0.881 683 K N 3.235 123.653 120.400 0.030 0.000 2.113 683 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 683 K C 1.470 178.054 176.600 -0.027 0.000 1.047 683 K CA 1.544 57.823 56.287 -0.012 0.000 0.928 683 K CB 0.034 32.523 32.500 -0.018 0.000 0.716 683 K HN 0.512 nan 8.250 nan 0.000 0.446 684 E N 0.169 120.354 120.200 -0.026 0.000 2.502 684 E HA 0.022 4.370 4.350 -0.003 0.000 0.194 684 E C 0.531 177.097 176.600 -0.057 0.000 1.062 684 E CA 0.814 57.191 56.400 -0.038 0.000 0.867 684 E CB 0.092 29.771 29.700 -0.035 0.000 0.888 684 E HN 0.361 nan 8.360 nan 0.000 0.510 685 G N 0.490 109.246 108.800 -0.073 0.000 2.663 685 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.686 685 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.686 685 G C -0.787 174.027 174.900 -0.144 0.000 1.288 685 G CA -0.328 44.707 45.100 -0.108 0.000 0.836 685 G HN 0.156 nan 8.290 nan 0.000 0.584 686 L N 0.216 121.323 121.223 -0.193 0.000 2.416 686 L HA 0.462 4.800 4.340 -0.003 0.000 0.262 686 L C 1.963 178.738 176.870 -0.159 0.000 1.093 686 L CA -0.896 53.816 54.840 -0.213 0.000 0.801 686 L CB 1.080 42.959 42.059 -0.300 0.000 1.191 686 L HN 0.789 nan 8.230 nan 0.000 0.459 687 K N -0.081 120.212 120.400 -0.177 0.000 2.103 687 K HA -0.012 4.306 4.320 -0.003 0.000 0.204 687 K C 0.626 177.175 176.600 -0.084 0.000 1.052 687 K CA 1.028 57.211 56.287 -0.174 0.000 0.945 687 K CB 0.042 32.331 32.500 -0.352 0.000 0.722 687 K HN 0.431 nan 8.250 nan 0.000 0.443 688 S N 1.568 117.238 115.700 -0.050 0.000 2.738 688 S HA 0.073 4.541 4.470 -0.003 0.000 0.227 688 S C 0.690 175.307 174.600 0.028 0.000 1.311 688 S CA -0.329 57.873 58.200 0.002 0.000 1.249 688 S CB 0.777 63.991 63.200 0.022 0.000 1.030 688 S HN 0.167 nan 8.310 nan 0.000 0.512 689 Q N 2.669 122.470 119.800 0.001 0.000 2.096 689 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 689 Q C 1.951 178.018 176.000 0.112 0.000 0.982 689 Q CA 1.923 57.749 55.803 0.037 0.000 0.850 689 Q CB -0.151 28.579 28.738 -0.013 0.000 0.901 689 Q HN 0.735 nan 8.270 nan 0.000 0.422 690 E N -0.964 119.273 120.200 0.062 0.000 2.077 690 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 690 E C 1.820 178.457 176.600 0.061 0.000 0.989 690 E CA 1.150 57.582 56.400 0.054 0.000 0.800 690 E CB -0.224 29.491 29.700 0.025 0.000 0.746 690 E HN 0.382 nan 8.360 nan 0.000 0.452 691 L N 0.519 121.780 121.223 0.063 0.000 2.027 691 L HA -0.089 4.249 4.340 -0.003 0.000 0.206 691 L C 2.137 179.053 176.870 0.076 0.000 1.074 691 L CA 1.768 56.638 54.840 0.050 0.000 0.745 691 L CB -0.935 41.148 42.059 0.040 0.000 0.898 691 L HN 0.294 nan 8.230 nan 0.000 0.433 692 F N 0.670 120.608 119.950 -0.020 0.000 2.095 692 F HA -0.268 4.256 4.527 -0.005 0.000 0.298 692 F C 2.093 177.894 175.800 0.001 0.000 1.104 692 F CA 2.136 60.130 58.000 -0.010 0.000 1.232 692 F CB -0.443 38.541 39.000 -0.026 0.000 0.987 692 F HN 0.211 nan 8.300 nan 0.000 0.475 693 D N 0.317 120.782 120.400 0.108 0.000 2.123 693 D HA -0.227 4.411 4.640 -0.003 0.000 0.196 693 D C 2.150 178.381 176.300 -0.114 0.000 0.992 693 D CA 1.622 55.608 54.000 -0.023 0.000 0.833 693 D CB -0.537 40.305 40.800 0.069 0.000 0.954 693 D HN 0.581 nan 8.370 nan 0.000 0.455 694 E N 0.308 120.468 120.200 -0.067 0.000 2.031 694 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 694 E C 2.297 178.835 176.600 -0.103 0.000 0.994 694 E CA 0.692 57.050 56.400 -0.070 0.000 0.800 694 E CB -0.102 29.573 29.700 -0.041 0.000 0.752 694 E HN 0.214 nan 8.360 nan 0.000 0.447 695 I N 0.582 121.085 120.570 -0.112 0.000 2.163 695 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 695 I C 2.894 178.972 176.117 -0.064 0.000 1.085 695 I CA 1.322 62.580 61.300 -0.070 0.000 1.347 695 I CB -0.353 37.637 38.000 -0.018 0.000 1.044 695 I HN 0.133 nan 8.210 nan 0.000 0.408 696 R N 0.962 121.304 120.500 -0.262 0.000 2.091 696 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 696 R C 2.369 178.630 176.300 -0.065 0.000 1.136 696 R CA 1.658 57.621 56.100 -0.227 0.000 0.959 696 R CB -0.156 29.844 30.300 -0.501 0.000 0.856 696 R HN 0.272 nan 8.270 nan 0.000 0.437 697 M N 0.100 119.644 119.600 -0.093 0.000 2.213 697 M HA -0.144 4.334 4.480 -0.003 0.000 0.263 697 M C 2.353 178.610 176.300 -0.072 0.000 1.062 697 M CA 2.097 57.369 55.300 -0.047 0.000 1.105 697 M CB -0.297 32.272 32.600 -0.052 0.000 1.385 697 M HN 0.395 nan 8.290 nan 0.000 0.417 698 T N -1.388 113.077 114.554 -0.148 0.000 2.788 698 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 698 T C 1.480 175.956 174.700 -0.372 0.000 1.044 698 T CA 1.360 63.288 62.100 -0.287 0.000 1.139 698 T CB -0.632 67.995 68.868 -0.402 0.000 0.867 698 T HN 0.374 nan 8.240 nan 0.000 0.454 699 Y N 0.930 121.205 120.300 -0.041 0.000 2.395 699 Y HA 0.340 4.887 4.550 -0.004 0.000 0.293 699 Y C 2.336 178.258 175.900 0.036 0.000 1.123 699 Y CA -0.128 57.962 58.100 -0.017 0.000 1.227 699 Y CB -0.400 38.036 38.460 -0.039 0.000 1.012 699 Y HN 0.224 nan 8.280 nan 0.000 0.552 700 I N 0.111 120.781 120.570 0.168 0.000 2.179 700 I HA -0.335 3.833 4.170 -0.003 0.000 0.242 700 I C 2.122 178.328 176.117 0.148 0.000 1.088 700 I CA 1.573 63.015 61.300 0.235 0.000 1.357 700 I CB -0.345 37.829 38.000 0.290 0.000 1.051 700 I HN 0.129 nan 8.210 nan 0.000 0.409 701 K N 0.346 120.760 120.400 0.024 0.000 2.097 701 K HA -0.247 4.071 4.320 -0.003 0.000 0.206 701 K C 2.065 178.646 176.600 -0.031 0.000 1.049 701 K CA 1.554 57.813 56.287 -0.046 0.000 0.933 701 K CB -0.160 32.290 32.500 -0.082 0.000 0.717 701 K HN 0.146 nan 8.250 nan 0.000 0.442 702 E N 1.200 121.381 120.200 -0.032 0.000 2.110 702 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 702 E C 1.787 178.420 176.600 0.055 0.000 0.988 702 E CA 0.670 57.064 56.400 -0.010 0.000 0.804 702 E CB -0.118 29.562 29.700 -0.034 0.000 0.745 702 E HN 0.132 nan 8.360 nan 0.000 0.458 703 L N -0.118 121.171 121.223 0.109 0.000 2.042 703 L HA -0.015 4.323 4.340 -0.003 0.000 0.210 703 L C 2.160 179.122 176.870 0.153 0.000 1.076 703 L CA 2.438 57.362 54.840 0.140 0.000 0.749 703 L CB -1.070 41.091 42.059 0.169 0.000 0.893 703 L HN 0.227 nan 8.230 nan 0.000 0.432 704 G N -0.800 108.074 108.800 0.124 0.000 2.442 704 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.219 704 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.219 704 G C 1.685 176.596 174.900 0.018 0.000 1.141 704 G CA 0.917 46.030 45.100 0.020 0.000 0.763 704 G HN 0.439 nan 8.290 nan 0.000 0.554 705 K N 0.509 120.916 120.400 0.011 0.000 2.057 705 K HA 0.083 4.401 4.320 -0.003 0.000 0.206 705 K C 2.952 179.574 176.600 0.037 0.000 1.050 705 K CA 0.924 57.218 56.287 0.012 0.000 0.935 705 K CB -0.207 32.293 32.500 -0.002 0.000 0.715 705 K HN 0.262 nan 8.250 nan 0.000 0.439 706 A N 1.393 124.244 122.820 0.053 0.000 1.933 706 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 706 A C 2.105 179.737 177.584 0.081 0.000 1.175 706 A CA 1.288 53.364 52.037 0.066 0.000 0.628 706 A CB -0.540 18.502 19.000 0.070 0.000 0.814 706 A HN 0.167 nan 8.150 nan 0.000 0.444 707 I N -0.407 120.219 120.570 0.093 0.000 2.163 707 I HA -0.243 3.925 4.170 -0.003 0.000 0.240 707 I C 2.967 179.133 176.117 0.082 0.000 1.081 707 I CA 1.059 62.421 61.300 0.103 0.000 1.353 707 I CB -0.318 37.763 38.000 0.135 0.000 1.054 707 I HN 0.338 nan 8.210 nan 0.000 0.407 708 A N 0.272 123.130 122.820 0.064 0.000 1.972 708 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 708 A C 2.313 179.926 177.584 0.048 0.000 1.169 708 A CA 1.562 53.630 52.037 0.050 0.000 0.635 708 A CB -0.514 18.503 19.000 0.030 0.000 0.810 708 A HN 0.300 nan 8.150 nan 0.000 0.446 709 K N -0.566 119.863 120.400 0.049 0.000 2.280 709 K HA -0.096 4.222 4.320 -0.003 0.000 0.202 709 K C 2.075 178.707 176.600 0.053 0.000 1.047 709 K CA 0.923 57.238 56.287 0.047 0.000 0.942 709 K CB -0.140 32.389 32.500 0.049 0.000 0.739 709 K HN 0.425 nan 8.250 nan 0.000 0.457 710 R N -0.839 119.698 120.500 0.062 0.000 2.249 710 R HA -0.104 4.234 4.340 -0.003 0.000 0.230 710 R C 1.114 177.446 176.300 0.054 0.000 1.121 710 R CA 0.923 57.062 56.100 0.064 0.000 0.997 710 R CB -0.069 30.275 30.300 0.073 0.000 0.867 710 R HN 0.447 nan 8.270 nan 0.000 0.465 711 G N -0.493 108.337 108.800 0.049 0.000 2.136 711 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.242 711 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.242 711 G C 0.325 175.251 174.900 0.043 0.000 0.989 711 G CA -0.125 45.001 45.100 0.042 0.000 0.682 711 G HN 0.584 nan 8.290 nan 0.000 0.522 712 G N -0.061 108.770 108.800 0.052 0.000 2.651 712 G HA2 0.545 4.503 3.960 -0.003 0.000 0.260 712 G HA3 0.545 4.503 3.960 -0.003 0.000 0.260 712 G C 0.434 175.365 174.900 0.052 0.000 1.216 712 G CA 0.242 45.374 45.100 0.054 0.000 0.913 712 G HN 1.066 nan 8.290 nan 0.000 0.535 713 N N -1.632 117.099 118.700 0.051 0.000 2.413 713 N HA 0.186 4.924 4.740 -0.003 0.000 0.266 713 N C 1.223 176.772 175.510 0.064 0.000 1.238 713 N CA -0.012 53.066 53.050 0.047 0.000 0.972 713 N CB 0.760 39.268 38.487 0.035 0.000 1.210 713 N HN 0.196 nan 8.380 nan 0.000 0.547 714 S N -0.722 115.013 115.700 0.060 0.000 2.383 714 S HA -0.198 4.270 4.470 -0.003 0.000 0.229 714 S C 1.745 176.420 174.600 0.125 0.000 1.030 714 S CA 1.341 59.592 58.200 0.086 0.000 1.002 714 S CB -0.593 62.645 63.200 0.064 0.000 0.829 714 S HN 0.677 nan 8.310 nan 0.000 0.467 715 S N 0.988 116.735 115.700 0.079 0.000 2.355 715 S HA -0.124 4.344 4.470 -0.003 0.000 0.222 715 S C 1.986 176.673 174.600 0.144 0.000 1.031 715 S CA 1.133 59.379 58.200 0.077 0.000 0.993 715 S CB -0.288 62.919 63.200 0.011 0.000 0.859 715 S HN 0.535 nan 8.310 nan 0.000 0.453 716 Q N 0.540 120.408 119.800 0.113 0.000 2.124 716 Q HA -0.075 4.263 4.340 -0.003 0.000 0.202 716 Q C 1.956 178.054 176.000 0.163 0.000 0.977 716 Q CA 1.438 57.313 55.803 0.121 0.000 0.850 716 Q CB -0.225 28.565 28.738 0.087 0.000 0.901 716 Q HN 0.477 nan 8.270 nan 0.000 0.429 717 N N 0.212 119.012 118.700 0.166 0.000 2.084 717 N HA -0.184 4.554 4.740 -0.003 0.000 0.190 717 N C 1.115 176.776 175.510 0.251 0.000 1.030 717 N CA 0.918 54.072 53.050 0.174 0.000 0.849 717 N CB -0.506 38.058 38.487 0.128 0.000 1.012 717 N HN 0.412 nan 8.380 nan 0.000 0.423 718 W N 2.488 123.843 121.300 0.092 0.000 2.318 718 W HA -0.206 4.452 4.660 -0.003 0.000 0.313 718 W C 2.064 178.695 176.519 0.186 0.000 1.221 718 W CA 1.664 59.087 57.345 0.130 0.000 1.266 718 W CB -0.510 28.993 29.460 0.072 0.000 1.150 718 W HN 0.257 nan 8.180 nan 0.000 0.496 719 Q N 0.369 120.440 119.800 0.452 0.000 2.050 719 Q HA -0.276 4.062 4.340 -0.003 0.000 0.202 719 Q C 2.523 178.683 176.000 0.267 0.000 0.980 719 Q CA 2.161 58.160 55.803 0.326 0.000 0.840 719 Q CB -0.409 28.451 28.738 0.204 0.000 0.898 719 Q HN 0.227 nan 8.270 nan 0.000 0.424 720 R N -0.696 119.934 120.500 0.217 0.000 2.075 720 R HA -0.146 4.192 4.340 -0.003 0.000 0.232 720 R C 2.110 178.495 176.300 0.142 0.000 1.126 720 R CA 1.398 57.596 56.100 0.162 0.000 0.963 720 R CB -0.418 29.965 30.300 0.139 0.000 0.858 720 R HN 0.317 nan 8.270 nan 0.000 0.435 721 F N 0.280 120.243 119.950 0.022 0.000 2.126 721 F HA -0.243 4.281 4.527 -0.004 0.000 0.299 721 F C 1.919 177.682 175.800 -0.062 0.000 1.096 721 F CA 1.686 59.644 58.000 -0.069 0.000 1.255 721 F CB -0.612 38.302 39.000 -0.143 0.000 0.997 721 F HN 0.106 nan 8.300 nan 0.000 0.479 722 Y N 1.043 121.302 120.300 -0.067 0.000 2.128 722 Y HA -0.291 4.257 4.550 -0.003 0.000 0.284 722 Y C 2.501 178.324 175.900 -0.128 0.000 1.154 722 Y CA 2.318 60.374 58.100 -0.074 0.000 1.149 722 Y CB -0.630 37.866 38.460 0.060 0.000 0.976 722 Y HN 0.195 nan 8.280 nan 0.000 0.505 723 Q N -0.161 119.682 119.800 0.071 0.000 2.079 723 Q HA -0.162 4.176 4.340 -0.003 0.000 0.200 723 Q C 2.297 178.203 176.000 -0.157 0.000 0.974 723 Q CA 1.803 57.587 55.803 -0.032 0.000 0.840 723 Q CB -0.161 28.618 28.738 0.068 0.000 0.898 723 Q HN 0.527 nan 8.270 nan 0.000 0.430 724 L N 0.306 121.417 121.223 -0.186 0.000 2.156 724 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 724 L C 2.626 179.278 176.870 -0.363 0.000 1.095 724 L CA 1.486 56.199 54.840 -0.212 0.000 0.770 724 L CB -0.799 41.161 42.059 -0.165 0.000 0.914 724 L HN 0.407 nan 8.230 nan 0.000 0.439 725 T N -3.595 110.588 114.554 -0.617 0.000 2.904 725 T HA -0.100 4.248 4.350 -0.003 0.000 0.267 725 T C 1.911 176.439 174.700 -0.287 0.000 1.059 725 T CA 0.429 62.067 62.100 -0.771 0.000 1.137 725 T CB -0.075 67.969 68.868 -1.374 0.000 0.879 725 T HN 0.080 nan 8.240 nan 0.000 0.467 726 K N 0.736 120.953 120.400 -0.306 0.000 2.097 726 K HA 0.082 4.400 4.320 -0.003 0.000 0.206 726 K C 2.200 178.745 176.600 -0.092 0.000 1.049 726 K CA 0.722 56.850 56.287 -0.266 0.000 0.933 726 K CB -0.743 31.486 32.500 -0.452 0.000 0.717 726 K HN 0.310 nan 8.250 nan 0.000 0.442 727 L N 1.573 122.739 121.223 -0.095 0.000 2.017 727 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 727 L C 2.122 179.006 176.870 0.023 0.000 1.073 727 L CA 1.390 56.227 54.840 -0.005 0.000 0.745 727 L CB -0.662 41.400 42.059 0.005 0.000 0.894 727 L HN 0.073 nan 8.230 nan 0.000 0.432 728 L N -0.628 120.574 121.223 -0.035 0.000 1.990 728 L HA -0.275 4.063 4.340 -0.003 0.000 0.213 728 L C 2.293 179.235 176.870 0.120 0.000 1.072 728 L CA 1.686 56.517 54.840 -0.015 0.000 0.755 728 L CB -0.863 41.185 42.059 -0.020 0.000 0.889 728 L HN 0.274 nan 8.230 nan 0.000 0.432 729 D N -0.476 120.043 120.400 0.198 0.000 2.149 729 D HA -0.166 4.472 4.640 -0.003 0.000 0.198 729 D C 2.369 178.840 176.300 0.286 0.000 0.990 729 D CA 1.617 55.806 54.000 0.316 0.000 0.839 729 D CB -0.141 40.814 40.800 0.258 0.000 0.948 729 D HN 0.341 nan 8.370 nan 0.000 0.460 730 S N -0.440 115.363 115.700 0.171 0.000 2.474 730 S HA -0.111 4.357 4.470 -0.003 0.000 0.235 730 S C 1.882 176.571 174.600 0.148 0.000 0.997 730 S CA 0.487 58.782 58.200 0.159 0.000 0.949 730 S CB -0.214 63.089 63.200 0.172 0.000 0.766 730 S HN 0.070 nan 8.310 nan 0.000 0.517 731 M N 1.584 121.252 119.600 0.114 0.000 2.279 731 M HA -0.058 4.419 4.480 -0.003 0.000 0.264 731 M C 1.973 178.236 176.300 -0.061 0.000 1.062 731 M CA 1.350 56.665 55.300 0.025 0.000 1.099 731 M CB -1.386 31.235 32.600 0.035 0.000 1.394 731 M HN 0.520 nan 8.290 nan 0.000 0.426 732 H N -0.289 118.910 119.070 0.215 0.000 2.353 732 H HA -0.109 4.445 4.556 -0.004 0.000 0.300 732 H C 1.477 176.806 175.328 0.002 0.000 1.090 732 H CA 1.396 57.560 56.048 0.194 0.000 1.327 732 H CB -0.172 29.719 29.762 0.215 0.000 1.383 732 H HN 0.341 nan 8.280 nan 0.000 0.508 733 D N 0.333 120.795 120.400 0.104 0.000 2.183 733 D HA -0.081 4.557 4.640 -0.003 0.000 0.203 733 D C 2.419 178.652 176.300 -0.111 0.000 0.969 733 D CA 0.313 54.310 54.000 -0.005 0.000 0.842 733 D CB -0.115 40.678 40.800 -0.013 0.000 0.957 733 D HN 0.079 nan 8.370 nan 0.000 0.484 734 V N 0.561 120.408 119.914 -0.112 0.000 2.261 734 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 734 V C 2.633 178.566 176.094 -0.269 0.000 1.047 734 V CA 1.119 63.326 62.300 -0.155 0.000 1.015 734 V CB -0.472 31.328 31.823 -0.039 0.000 0.642 734 V HN 0.065 nan 8.190 nan 0.000 0.446 735 V N -0.327 119.352 119.914 -0.391 0.000 2.407 735 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 735 V C 2.598 178.460 176.094 -0.387 0.000 1.055 735 V CA 1.740 63.704 62.300 -0.559 0.000 1.049 735 V CB -0.653 30.480 31.823 -1.148 0.000 0.662 735 V HN 0.560 nan 8.190 nan 0.000 0.455 736 E N 0.459 120.519 120.200 -0.233 0.000 2.085 736 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 736 E C 2.108 178.583 176.600 -0.208 0.000 0.994 736 E CA 1.275 57.595 56.400 -0.134 0.000 0.801 736 E CB -0.460 29.222 29.700 -0.029 0.000 0.743 736 E HN 0.619 nan 8.360 nan 0.000 0.453 737 N N 0.623 119.156 118.700 -0.278 0.000 2.120 737 N HA -0.111 4.627 4.740 -0.003 0.000 0.188 737 N C 2.129 177.511 175.510 -0.213 0.000 1.024 737 N CA 0.782 53.608 53.050 -0.373 0.000 0.852 737 N CB -0.286 37.674 38.487 -0.879 0.000 1.003 737 N HN 0.206 nan 8.380 nan 0.000 0.424 738 L N 0.453 121.533 121.223 -0.237 0.000 2.131 738 L HA 0.035 4.373 4.340 -0.003 0.000 0.206 738 L C 2.198 178.925 176.870 -0.238 0.000 1.087 738 L CA 0.417 55.163 54.840 -0.157 0.000 0.767 738 L CB -0.340 41.590 42.059 -0.215 0.000 0.917 738 L HN 0.062 nan 8.230 nan 0.000 0.441 739 L N -0.854 120.086 121.223 -0.473 0.000 2.131 739 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 739 L C 2.831 179.234 176.870 -0.778 0.000 1.092 739 L CA 1.010 55.319 54.840 -0.886 0.000 0.759 739 L CB -0.480 40.861 42.059 -1.197 0.000 0.903 739 L HN 0.252 nan 8.230 nan 0.000 0.435 740 S N -0.728 114.733 115.700 -0.399 0.000 2.370 740 S HA -0.220 4.248 4.470 -0.003 0.000 0.226 740 S C 2.013 176.511 174.600 -0.170 0.000 1.033 740 S CA 1.342 59.405 58.200 -0.227 0.000 1.011 740 S CB -0.251 62.842 63.200 -0.179 0.000 0.852 740 S HN 0.376 nan 8.310 nan 0.000 0.457 741 Y N 0.594 120.842 120.300 -0.087 0.000 2.163 741 Y HA -0.097 4.451 4.550 -0.004 0.000 0.288 741 Y C 3.068 179.024 175.900 0.093 0.000 1.136 741 Y CA 1.170 59.281 58.100 0.018 0.000 1.147 741 Y CB -1.015 37.453 38.460 0.015 0.000 0.987 741 Y HN 0.485 nan 8.280 nan 0.000 0.509 742 C N -0.182 119.225 119.300 0.178 0.000 2.413 742 C HA -0.219 4.239 4.460 -0.003 0.000 0.276 742 C C 2.654 177.878 174.990 0.390 0.000 1.236 742 C CA 0.969 60.165 59.018 0.297 0.000 1.735 742 C CB -1.558 26.257 27.740 0.125 0.000 2.031 742 C HN 0.483 nan 8.230 nan 0.000 0.474 743 F N 1.114 121.135 119.950 0.118 0.000 2.146 743 F HA -0.031 4.494 4.527 -0.004 0.000 0.298 743 F C 2.638 178.524 175.800 0.143 0.000 1.096 743 F CA 1.402 59.457 58.000 0.092 0.000 1.275 743 F CB -1.480 37.511 39.000 -0.016 0.000 1.008 743 F HN 0.401 nan 8.300 nan 0.000 0.480 744 Q N -0.384 119.591 119.800 0.291 0.000 2.079 744 Q HA -0.143 4.195 4.340 -0.003 0.000 0.200 744 Q C 2.245 178.383 176.000 0.231 0.000 0.974 744 Q CA 2.156 58.077 55.803 0.195 0.000 0.840 744 Q CB -0.485 28.305 28.738 0.086 0.000 0.898 744 Q HN 0.525 nan 8.270 nan 0.000 0.430 745 T N -1.453 113.296 114.554 0.325 0.000 2.951 745 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 745 T C 1.524 176.507 174.700 0.471 0.000 1.073 745 T CA 0.633 62.973 62.100 0.401 0.000 1.134 745 T CB -0.305 68.840 68.868 0.461 0.000 0.884 745 T HN 0.209 nan 8.240 nan 0.000 0.479 746 F N 1.838 121.927 119.950 0.231 0.000 2.128 746 F HA 0.282 4.807 4.527 -0.003 0.000 0.295 746 F C 1.919 177.714 175.800 -0.007 0.000 1.100 746 F CA 0.611 58.540 58.000 -0.118 0.000 1.260 746 F CB -0.433 38.281 39.000 -0.476 0.000 1.009 746 F HN 0.063 nan 8.300 nan 0.000 0.476 747 L N -0.326 120.876 121.223 -0.034 0.000 2.093 747 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 747 L C 0.438 177.241 176.870 -0.111 0.000 1.085 747 L CA 1.061 55.825 54.840 -0.126 0.000 0.755 747 L CB -0.580 41.506 42.059 0.045 0.000 0.904 747 L HN 0.018 nan 8.230 nan 0.000 0.435 748 D N 0.443 120.836 120.400 -0.010 0.000 2.483 748 D HA 0.015 4.653 4.640 -0.003 0.000 0.220 748 D C 0.939 177.242 176.300 0.004 0.000 1.173 748 D CA -0.011 53.995 54.000 0.011 0.000 0.964 748 D CB 0.695 41.533 40.800 0.063 0.000 1.046 748 D HN -0.081 nan 8.370 nan 0.000 0.517 749 K N 1.094 121.466 120.400 -0.047 0.000 2.280 749 K HA -0.108 4.210 4.320 -0.003 0.000 0.202 749 K C 1.823 178.420 176.600 -0.005 0.000 1.047 749 K CA 0.584 56.845 56.287 -0.043 0.000 0.942 749 K CB -0.502 31.955 32.500 -0.072 0.000 0.739 749 K HN 0.435 nan 8.250 nan 0.000 0.457 750 S N 0.567 116.265 115.700 -0.003 0.000 2.469 750 S HA -0.075 4.393 4.470 -0.003 0.000 0.238 750 S C 1.938 176.535 174.600 -0.005 0.000 0.998 750 S CA 0.688 58.883 58.200 -0.008 0.000 0.957 750 S CB -0.274 62.920 63.200 -0.010 0.000 0.764 750 S HN 0.230 nan 8.310 nan 0.000 0.514 751 M N 1.085 120.710 119.600 0.042 0.000 2.476 751 M HA 0.089 4.567 4.480 -0.003 0.000 0.262 751 M C 0.535 176.878 176.300 0.071 0.000 1.079 751 M CA 0.533 55.881 55.300 0.080 0.000 1.104 751 M CB -0.523 32.203 32.600 0.210 0.000 1.409 751 M HN 0.318 nan 8.290 nan 0.000 0.467 752 S N 0.773 116.510 115.700 0.062 0.000 3.587 752 S HA -0.137 4.331 4.470 -0.003 0.000 0.337 752 S C 0.050 174.726 174.600 0.127 0.000 1.119 752 S CA 0.381 58.618 58.200 0.063 0.000 0.976 752 S CB -2.085 61.117 63.200 0.002 0.000 0.922 752 S HN 0.489 nan 8.310 nan 0.000 0.503 753 I N 1.873 122.557 120.570 0.190 0.000 2.315 753 I HA 0.254 4.422 4.170 -0.003 0.000 0.291 753 I C 0.526 176.751 176.117 0.180 0.000 1.006 753 I CA -0.337 61.072 61.300 0.183 0.000 1.265 753 I CB 0.783 38.922 38.000 0.232 0.000 1.387 753 I HN 0.080 nan 8.210 nan 0.000 0.475 754 E N 5.907 126.151 120.200 0.074 0.000 2.222 754 E HA 0.525 4.873 4.350 -0.003 0.000 0.272 754 E C -1.190 175.414 176.600 0.007 0.000 0.982 754 E CA -0.519 55.964 56.400 0.138 0.000 0.842 754 E CB 2.143 31.903 29.700 0.100 0.000 1.144 754 E HN 0.228 nan 8.360 nan 0.000 0.397 755 F N 1.438 121.479 119.950 0.153 0.000 2.551 755 F HA 0.333 4.858 4.527 -0.003 0.000 0.316 755 F C -1.918 173.944 175.800 0.102 0.000 1.089 755 F CA -2.025 56.064 58.000 0.148 0.000 0.915 755 F CB 1.821 40.966 39.000 0.243 0.000 1.186 755 F HN 0.172 nan 8.300 nan 0.000 0.456 756 P HA 0.161 nan 4.420 nan 0.000 0.274 756 P C 0.096 177.471 177.300 0.123 0.000 1.246 756 P CA -0.125 63.055 63.100 0.134 0.000 0.795 756 P CB 1.087 32.834 31.700 0.078 0.000 1.006 757 E N -0.125 120.124 120.200 0.082 0.000 2.070 757 E HA -0.245 4.103 4.350 -0.003 0.000 0.197 757 E C 1.828 178.437 176.600 0.015 0.000 1.004 757 E CA 1.495 57.930 56.400 0.059 0.000 0.805 757 E CB -0.415 29.312 29.700 0.045 0.000 0.744 757 E HN 0.345 nan 8.360 nan 0.000 0.451 758 M N 0.682 120.281 119.600 -0.003 0.000 2.073 758 M HA -0.192 4.286 4.480 -0.003 0.000 0.258 758 M C 1.997 178.222 176.300 -0.126 0.000 1.070 758 M CA 1.526 56.798 55.300 -0.048 0.000 1.103 758 M CB -0.322 32.256 32.600 -0.037 0.000 1.321 758 M HN 0.086 nan 8.290 nan 0.000 0.405 759 L N 0.218 121.364 121.223 -0.129 0.000 2.027 759 L HA -0.002 4.336 4.340 -0.003 0.000 0.206 759 L C 2.557 179.248 176.870 -0.298 0.000 1.074 759 L CA 2.124 56.806 54.840 -0.262 0.000 0.745 759 L CB -1.458 40.542 42.059 -0.098 0.000 0.898 759 L HN 0.451 nan 8.230 nan 0.000 0.433 760 A N -0.972 121.762 122.820 -0.143 0.000 1.892 760 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 760 A C 2.330 179.748 177.584 -0.276 0.000 1.188 760 A CA 2.050 53.949 52.037 -0.231 0.000 0.631 760 A CB -0.692 18.400 19.000 0.153 0.000 0.822 760 A HN 0.548 nan 8.150 nan 0.000 0.447 761 E N -0.278 119.838 120.200 -0.139 0.000 2.051 761 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 761 E C 1.938 178.441 176.600 -0.161 0.000 0.991 761 E CA 1.382 57.718 56.400 -0.107 0.000 0.799 761 E CB -0.244 29.420 29.700 -0.059 0.000 0.748 761 E HN 0.660 nan 8.360 nan 0.000 0.449 762 I N 0.890 121.330 120.570 -0.218 0.000 2.163 762 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 762 I C 2.471 178.472 176.117 -0.193 0.000 1.085 762 I CA 1.107 62.280 61.300 -0.212 0.000 1.347 762 I CB -0.233 37.539 38.000 -0.379 0.000 1.044 762 I HN 0.218 nan 8.210 nan 0.000 0.408 763 I N 0.201 120.558 120.570 -0.355 0.000 2.208 763 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 763 I C 2.514 178.384 176.117 -0.411 0.000 1.097 763 I CA 1.589 62.663 61.300 -0.375 0.000 1.363 763 I CB -0.660 36.877 38.000 -0.771 0.000 1.051 763 I HN 0.249 nan 8.210 nan 0.000 0.413 764 T N 0.716 115.027 114.554 -0.405 0.000 2.759 764 T HA -0.151 4.197 4.350 -0.003 0.000 0.269 764 T C 1.679 176.322 174.700 -0.095 0.000 1.042 764 T CA 1.441 63.444 62.100 -0.161 0.000 1.140 764 T CB -0.267 68.582 68.868 -0.033 0.000 0.864 764 T HN 0.321 nan 8.240 nan 0.000 0.455 765 N N 0.617 119.273 118.700 -0.074 0.000 2.376 765 N HA -0.004 4.734 4.740 -0.003 0.000 0.177 765 N C 1.911 177.444 175.510 0.039 0.000 1.024 765 N CA 0.509 53.555 53.050 -0.008 0.000 0.893 765 N CB -0.191 38.303 38.487 0.011 0.000 0.980 765 N HN 0.515 nan 8.380 nan 0.000 0.439 766 Q N 0.755 120.577 119.800 0.036 0.000 2.083 766 Q HA 0.054 4.392 4.340 -0.003 0.000 0.198 766 Q C 2.033 178.012 176.000 -0.034 0.000 0.969 766 Q CA 0.623 56.506 55.803 0.133 0.000 0.838 766 Q CB 0.092 29.012 28.738 0.303 0.000 0.900 766 Q HN 0.266 nan 8.270 nan 0.000 0.436 767 I N 1.626 121.995 120.570 -0.334 0.000 2.151 767 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 767 I C -0.797 175.252 176.117 -0.113 0.000 1.080 767 I CA 1.167 62.176 61.300 -0.486 0.000 1.339 767 I CB -1.165 36.491 38.000 -0.574 0.000 1.039 767 I HN 0.258 nan 8.210 nan 0.000 0.409 768 P HA -0.154 nan 4.420 nan 0.000 0.218 768 P C 1.294 178.616 177.300 0.036 0.000 1.149 768 P CA 1.331 64.431 63.100 0.001 0.000 0.817 768 P CB -0.089 31.615 31.700 0.007 0.000 0.785 769 K N -1.030 119.414 120.400 0.072 0.000 2.062 769 K HA -0.132 4.186 4.320 -0.003 0.000 0.205 769 K C 2.223 178.844 176.600 0.035 0.000 1.051 769 K CA 1.234 57.572 56.287 0.086 0.000 0.941 769 K CB -1.444 31.181 32.500 0.208 0.000 0.719 769 K HN 0.230 nan 8.250 nan 0.000 0.440 770 Y N 2.134 122.403 120.300 -0.051 0.000 2.114 770 Y HA -0.224 4.324 4.550 -0.004 0.000 0.284 770 Y C 2.198 178.100 175.900 0.003 0.000 1.143 770 Y CA 1.976 60.069 58.100 -0.011 0.000 1.135 770 Y CB -0.254 38.294 38.460 0.148 0.000 0.980 770 Y HN -0.023 nan 8.280 nan 0.000 0.499 771 S N 0.047 115.793 115.700 0.077 0.000 2.453 771 S HA -0.132 4.336 4.470 -0.003 0.000 0.231 771 S C 1.393 175.949 174.600 -0.072 0.000 1.005 771 S CA 1.198 59.391 58.200 -0.012 0.000 0.949 771 S CB -0.433 62.816 63.200 0.082 0.000 0.774 771 S HN 0.549 nan 8.310 nan 0.000 0.510 772 N N 0.544 119.213 118.700 -0.052 0.000 2.461 772 N HA 0.197 4.935 4.740 -0.003 0.000 0.188 772 N C 0.977 176.439 175.510 -0.081 0.000 1.134 772 N CA 0.431 53.452 53.050 -0.049 0.000 0.878 772 N CB 0.187 38.662 38.487 -0.019 0.000 0.972 772 N HN 0.420 nan 8.380 nan 0.000 0.456 773 G N 0.931 109.645 108.800 -0.143 0.000 2.176 773 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.252 773 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.252 773 G C 0.648 175.480 174.900 -0.112 0.000 1.024 773 G CA 0.324 45.327 45.100 -0.161 0.000 0.755 773 G HN 0.505 nan 8.290 nan 0.000 0.507 774 N N -0.411 118.234 118.700 -0.091 0.000 2.446 774 N HA 0.067 4.805 4.740 -0.003 0.000 0.179 774 N C 1.008 176.479 175.510 -0.065 0.000 1.054 774 N CA -0.016 53.011 53.050 -0.039 0.000 0.905 774 N CB -0.004 38.503 38.487 0.033 0.000 0.973 774 N HN 0.553 nan 8.380 nan 0.000 0.448 775 I N 2.440 122.896 120.570 -0.190 0.000 2.347 775 I HA 0.042 4.210 4.170 -0.003 0.000 0.294 775 I C 0.316 176.371 176.117 -0.104 0.000 1.090 775 I CA -0.098 61.033 61.300 -0.282 0.000 1.314 775 I CB 0.548 38.287 38.000 -0.435 0.000 1.423 775 I HN -0.052 nan 8.210 nan 0.000 0.503 776 K N 8.513 128.892 120.400 -0.035 0.000 2.234 776 K HA 0.298 4.616 4.320 -0.003 0.000 0.277 776 K C -0.259 176.313 176.600 -0.047 0.000 1.038 776 K CA -0.782 55.479 56.287 -0.043 0.000 0.888 776 K CB 0.848 33.328 32.500 -0.033 0.000 1.091 776 K HN 0.473 nan 8.250 nan 0.000 0.467 777 K N 5.121 125.449 120.400 -0.120 0.000 2.249 777 K HA 0.185 4.503 4.320 -0.003 0.000 0.280 777 K C -0.496 175.958 176.600 -0.243 0.000 1.033 777 K CA -0.478 55.645 56.287 -0.274 0.000 0.946 777 K CB 0.784 32.864 32.500 -0.701 0.000 1.005 777 K HN 0.505 nan 8.250 nan 0.000 0.469 778 L N 4.965 126.083 121.223 -0.175 0.000 2.315 778 L HA 0.287 4.625 4.340 -0.003 0.000 0.278 778 L C -0.283 176.463 176.870 -0.206 0.000 1.088 778 L CA -0.589 54.160 54.840 -0.153 0.000 0.899 778 L CB 0.047 42.057 42.059 -0.082 0.000 1.277 778 L HN 0.454 nan 8.230 nan 0.000 0.431 779 L N 1.776 122.876 121.223 -0.204 0.000 2.334 779 L HA 0.282 4.620 4.340 -0.003 0.000 0.277 779 L C 0.723 177.479 176.870 -0.190 0.000 1.075 779 L CA -0.335 54.433 54.840 -0.119 0.000 0.804 779 L CB 1.402 43.422 42.059 -0.066 0.000 1.174 779 L HN 0.427 nan 8.230 nan 0.000 0.438 780 F N 0.133 120.011 119.950 -0.121 0.000 2.293 780 F HA 0.005 4.531 4.527 -0.003 0.000 0.297 780 F C 1.228 176.745 175.800 -0.472 0.000 1.089 780 F CA 0.607 58.419 58.000 -0.314 0.000 1.377 780 F CB 0.096 38.812 39.000 -0.472 0.000 1.051 780 F HN 0.435 nan 8.300 nan 0.000 0.511 781 H N -0.573 118.577 119.070 0.134 0.000 2.569 781 H HA 0.446 5.000 4.556 -0.003 0.000 0.357 781 H C 0.579 175.936 175.328 0.048 0.000 1.153 781 H CA -0.298 55.796 56.048 0.077 0.000 1.193 781 H CB 0.464 30.241 29.762 0.026 0.000 1.602 781 H HN 0.065 nan 8.280 nan 0.000 0.523 782 Q N 0.000 119.901 119.800 0.168 0.000 2.315 782 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 782 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 782 Q CB 0.000 28.801 28.738 0.105 0.000 1.108 782 Q HN 0.000 nan 8.270 nan 0.000 0.481