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 2pnl_1_A DATA FIRST_RESID 514 DATA SEQUENCE GKFSRALKNR LESANYEEVE LPPPSKGVIV PVVHTVKSAP GEAFGSLAII DATA SEQUENCE IPGEYPELLD ANQQVLSHFA NDTGSVWGIG EDIPFEGDNX CYTALPLKEI DATA SEQUENCE KRNGNIVVEK IFAGPIXGPS AQLGLSLLVN DIEDGVPRXV FTGEIADDEE DATA SEQUENCE TIIPICGVDI AAIAAHEQGL PLIGNQPGVD EEVRNTSLAA HLIQTGTLPV DATA SEQUENCE QRA 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 514 G HA2 0.000 nan 3.960 nan 0.000 0.244 514 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 514 G C 0.000 174.938 174.900 0.063 0.000 0.946 514 G CA 0.000 45.122 45.100 0.037 0.000 0.502 515 K N 0.867 121.308 120.400 0.069 0.000 2.237 515 K HA 0.521 4.844 4.320 0.006 0.000 0.270 515 K C -0.483 176.197 176.600 0.134 0.000 1.015 515 K CA -0.679 55.672 56.287 0.105 0.000 0.949 515 K CB 1.003 33.554 32.500 0.085 0.000 0.976 515 K HN 0.185 nan 8.250 nan 0.000 0.472 516 F N 1.946 121.933 119.950 0.061 0.000 2.602 516 F HA -0.005 4.526 4.527 0.006 0.000 0.385 516 F C 0.231 176.081 175.800 0.085 0.000 1.063 516 F CA 0.639 58.691 58.000 0.087 0.000 1.233 516 F CB 0.439 39.485 39.000 0.077 0.000 1.067 516 F HN 0.311 nan 8.300 nan 0.000 0.564 517 S N 7.087 122.346 115.700 -0.735 0.000 2.707 517 S HA 0.277 4.750 4.470 0.006 0.000 0.312 517 S C 0.869 175.005 174.600 -0.774 0.000 1.116 517 S CA -0.888 56.992 58.200 -0.532 0.000 1.078 517 S CB 0.927 64.004 63.200 -0.204 0.000 0.997 517 S HN 0.957 nan 8.310 nan 0.000 0.477 518 R N 3.469 123.586 120.500 -0.639 0.000 2.148 518 R HA -0.027 4.316 4.340 0.006 0.000 0.227 518 R C 1.886 178.024 176.300 -0.270 0.000 1.103 518 R CA 1.511 57.379 56.100 -0.386 0.000 0.983 518 R CB -0.427 29.821 30.300 -0.087 0.000 0.874 518 R HN 0.746 nan 8.270 nan 0.000 0.451 519 A N 1.184 123.878 122.820 -0.210 0.000 1.855 519 A HA -0.149 4.175 4.320 0.006 0.000 0.215 519 A C 2.006 179.486 177.584 -0.174 0.000 1.191 519 A CA 0.870 52.818 52.037 -0.149 0.000 0.613 519 A CB -0.624 18.320 19.000 -0.092 0.000 0.829 519 A HN 0.315 nan 8.150 nan 0.000 0.442 520 L N 0.318 121.442 121.223 -0.166 0.000 1.990 520 L HA -0.231 4.112 4.340 0.006 0.000 0.213 520 L C 2.382 179.016 176.870 -0.393 0.000 1.072 520 L CA 2.761 57.525 54.840 -0.127 0.000 0.755 520 L CB -0.657 41.426 42.059 0.040 0.000 0.889 520 L HN 0.529 nan 8.230 nan 0.000 0.432 521 K N -0.422 119.530 120.400 -0.748 0.000 2.015 521 K HA -0.280 4.044 4.320 0.006 0.000 0.216 521 K C 1.845 177.991 176.600 -0.757 0.000 1.052 521 K CA 2.546 57.972 56.287 -1.435 0.000 0.937 521 K CB -0.344 31.622 32.500 -0.890 0.000 0.719 521 K HN 0.575 nan 8.250 nan 0.000 0.446 522 N N -0.066 118.392 118.700 -0.402 0.000 2.166 522 N HA -0.185 4.559 4.740 0.006 0.000 0.186 522 N C 1.879 177.284 175.510 -0.174 0.000 1.019 522 N CA 1.440 54.352 53.050 -0.230 0.000 0.856 522 N CB -0.189 38.212 38.487 -0.142 0.000 0.993 522 N HN 0.353 nan 8.380 nan 0.000 0.426 523 R N 1.197 121.600 120.500 -0.161 0.000 2.115 523 R HA -0.027 4.316 4.340 0.006 0.000 0.230 523 R C 1.684 177.951 176.300 -0.055 0.000 1.111 523 R CA 1.008 57.056 56.100 -0.088 0.000 0.976 523 R CB -0.477 29.788 30.300 -0.058 0.000 0.870 523 R HN 0.241 nan 8.270 nan 0.000 0.445 524 L N 0.701 121.877 121.223 -0.078 0.000 2.168 524 L HA 0.055 4.399 4.340 0.006 0.000 0.203 524 L C 2.151 179.035 176.870 0.022 0.000 1.078 524 L CA 0.985 55.847 54.840 0.037 0.000 0.780 524 L CB -0.386 41.786 42.059 0.187 0.000 0.939 524 L HN 0.246 nan 8.230 nan 0.000 0.451 525 E N 0.449 120.596 120.200 -0.088 0.000 2.338 525 E HA -0.142 4.212 4.350 0.006 0.000 0.197 525 E C 2.193 178.784 176.600 -0.015 0.000 1.007 525 E CA 1.192 57.564 56.400 -0.047 0.000 0.849 525 E CB 0.012 29.642 29.700 -0.116 0.000 0.774 525 E HN 0.495 nan 8.360 nan 0.000 0.506 526 S N 0.915 116.597 115.700 -0.031 0.000 2.419 526 S HA -0.106 4.368 4.470 0.006 0.000 0.235 526 S C 2.040 176.649 174.600 0.014 0.000 1.019 526 S CA 0.924 59.115 58.200 -0.015 0.000 0.982 526 S CB -0.039 63.142 63.200 -0.032 0.000 0.789 526 S HN 0.255 nan 8.310 nan 0.000 0.490 527 A N 1.365 124.209 122.820 0.040 0.000 2.251 527 A HA 0.271 4.595 4.320 0.006 0.000 0.209 527 A C 0.682 178.386 177.584 0.200 0.000 1.187 527 A CA -0.480 51.596 52.037 0.065 0.000 0.823 527 A CB -0.564 18.462 19.000 0.043 0.000 0.846 527 A HN 0.658 nan 8.150 nan 0.000 0.486 528 N N -0.058 118.748 118.700 0.178 0.000 2.441 528 N HA 0.390 5.134 4.740 0.006 0.000 0.251 528 N C -0.635 175.033 175.510 0.263 0.000 1.242 528 N CA 0.791 53.963 53.050 0.203 0.000 0.898 528 N CB 0.268 38.805 38.487 0.084 0.000 1.100 528 N HN 0.596 nan 8.380 nan 0.000 0.443 529 Y N -2.741 117.575 120.300 0.027 0.000 2.725 529 Y HA 0.279 4.832 4.550 0.006 0.000 0.333 529 Y C -0.817 175.094 175.900 0.017 0.000 1.242 529 Y CA -1.278 56.831 58.100 0.016 0.000 1.059 529 Y CB 0.672 39.139 38.460 0.012 0.000 1.306 529 Y HN 0.533 nan 8.280 nan 0.000 0.454 530 E N 0.332 120.593 120.200 0.102 0.000 2.199 530 E HA -0.272 4.082 4.350 0.006 0.000 0.208 530 E C -0.531 176.025 176.600 -0.074 0.000 1.310 530 E CA 1.171 57.571 56.400 -0.001 0.000 0.709 530 E CB -0.604 29.088 29.700 -0.014 0.000 1.127 530 E HN 0.591 nan 8.360 nan 0.000 0.354 531 E N 0.702 120.880 120.200 -0.036 0.000 2.452 531 E HA 0.185 4.539 4.350 0.006 0.000 0.261 531 E C -0.772 175.808 176.600 -0.033 0.000 0.987 531 E CA 0.152 56.530 56.400 -0.036 0.000 0.926 531 E CB 0.991 30.684 29.700 -0.013 0.000 0.934 531 E HN 0.081 nan 8.360 nan 0.000 0.452 532 V N 3.774 123.663 119.914 -0.042 0.000 2.932 532 V HA 0.256 4.379 4.120 0.006 0.000 0.307 532 V C -1.364 174.704 176.094 -0.043 0.000 1.147 532 V CA -0.684 61.591 62.300 -0.042 0.000 0.951 532 V CB 2.152 33.942 31.823 -0.055 0.000 1.031 532 V HN 0.865 nan 8.190 nan 0.000 0.426 533 E N 4.811 124.989 120.200 -0.038 0.000 2.174 533 E HA 0.633 4.987 4.350 0.006 0.000 0.282 533 E C -1.392 175.178 176.600 -0.050 0.000 0.992 533 E CA -0.491 55.887 56.400 -0.036 0.000 0.803 533 E CB 1.342 31.028 29.700 -0.024 0.000 1.090 533 E HN 0.647 nan 8.360 nan 0.000 0.396 534 L N 5.203 126.392 121.223 -0.057 0.000 2.322 534 L HA 0.572 4.916 4.340 0.006 0.000 0.269 534 L C -2.156 174.685 176.870 -0.048 0.000 1.012 534 L CA -2.556 52.239 54.840 -0.076 0.000 0.815 534 L CB 1.555 43.541 42.059 -0.121 0.000 1.295 534 L HN 0.504 nan 8.230 nan 0.000 0.438 535 P HA 0.163 nan 4.420 nan 0.000 0.273 535 P C -2.609 174.684 177.300 -0.011 0.000 1.250 535 P CA -1.296 61.792 63.100 -0.021 0.000 0.793 535 P CB -0.460 31.231 31.700 -0.016 0.000 1.011 536 P HA 0.142 nan 4.420 nan 0.000 0.267 536 P C -2.181 175.136 177.300 0.028 0.000 1.205 536 P CA -0.540 62.570 63.100 0.016 0.000 0.765 536 P CB -1.165 30.547 31.700 0.019 0.000 0.828 537 P HA -0.014 nan 4.420 nan 0.000 0.269 537 P C 0.927 178.271 177.300 0.073 0.000 1.209 537 P CA 0.098 63.240 63.100 0.071 0.000 0.776 537 P CB 0.347 32.100 31.700 0.089 0.000 0.876 538 S N 1.799 117.551 115.700 0.086 0.000 2.382 538 S HA -0.125 4.348 4.470 0.006 0.000 0.228 538 S C 0.668 175.318 174.600 0.083 0.000 1.027 538 S CA 0.943 59.188 58.200 0.076 0.000 0.991 538 S CB -0.621 62.624 63.200 0.074 0.000 0.823 538 S HN 0.700 nan 8.310 nan 0.000 0.469 539 K N -1.368 119.097 120.400 0.110 0.000 2.556 539 K HA 0.728 5.052 4.320 0.006 0.000 0.289 539 K C -0.506 176.171 176.600 0.127 0.000 1.040 539 K CA -0.869 55.482 56.287 0.107 0.000 0.894 539 K CB 1.042 33.607 32.500 0.108 0.000 1.547 539 K HN 0.285 nan 8.250 nan 0.000 0.417 540 G N -0.356 108.507 108.800 0.104 0.000 2.328 540 G HA2 0.454 4.417 3.960 0.006 0.000 0.295 540 G HA3 0.454 4.417 3.960 0.006 0.000 0.295 540 G C -2.151 172.797 174.900 0.080 0.000 1.413 540 G CA -0.252 44.907 45.100 0.099 0.000 0.817 540 G HN 0.642 nan 8.290 nan 0.000 0.546 541 V N -0.126 119.835 119.914 0.077 0.000 2.971 541 V HA 0.778 4.901 4.120 0.006 0.000 0.309 541 V C -1.064 175.106 176.094 0.126 0.000 1.130 541 V CA -0.923 61.447 62.300 0.116 0.000 0.964 541 V CB 1.953 33.817 31.823 0.068 0.000 1.029 541 V HN 0.759 nan 8.190 nan 0.000 0.427 542 I N 5.810 126.482 120.570 0.169 0.000 2.441 542 I HA 0.730 4.904 4.170 0.006 0.000 0.295 542 I C -0.379 175.814 176.117 0.127 0.000 0.994 542 I CA -0.838 60.528 61.300 0.111 0.000 1.144 542 I CB 1.850 39.885 38.000 0.057 0.000 1.314 542 I HN 0.577 nan 8.210 nan 0.000 0.445 543 V N 3.707 123.671 119.914 0.083 0.000 3.040 543 V HA 0.770 4.894 4.120 0.006 0.000 0.312 543 V C -2.915 173.196 176.094 0.028 0.000 1.115 543 V CA -2.289 60.053 62.300 0.070 0.000 0.998 543 V CB 2.081 33.946 31.823 0.071 0.000 1.042 543 V HN 0.499 nan 8.190 nan 0.000 0.433 544 P HA 0.605 nan 4.420 nan 0.000 0.290 544 P C -1.162 176.109 177.300 -0.048 0.000 1.275 544 P CA -0.605 62.485 63.100 -0.016 0.000 0.841 544 P CB 1.885 33.566 31.700 -0.032 0.000 1.042 545 V N 2.501 122.365 119.914 -0.082 0.000 2.588 545 V HA 0.292 4.415 4.120 0.006 0.000 0.304 545 V C 0.027 175.908 176.094 -0.356 0.000 1.042 545 V CA -0.854 61.312 62.300 -0.223 0.000 0.877 545 V CB 2.340 34.013 31.823 -0.251 0.000 0.996 545 V HN 0.243 nan 8.190 nan 0.000 0.425 546 V N 4.422 124.107 119.914 -0.380 0.000 2.407 546 V HA 0.422 4.546 4.120 0.006 0.000 0.278 546 V C -0.236 175.505 176.094 -0.590 0.000 1.037 546 V CA -0.570 61.507 62.300 -0.372 0.000 0.900 546 V CB 0.994 32.710 31.823 -0.178 0.000 0.983 546 V HN 0.793 nan 8.190 nan 0.000 0.459 547 H N 3.290 122.090 119.070 -0.451 0.000 2.476 547 H HA 0.622 5.182 4.556 0.006 0.000 0.328 547 H C 0.116 175.268 175.328 -0.294 0.000 1.073 547 H CA -0.235 55.523 56.048 -0.484 0.000 1.229 547 H CB 2.040 31.218 29.762 -0.972 0.000 1.432 547 H HN 0.792 nan 8.280 nan 0.000 0.477 548 T N -0.445 114.083 114.554 -0.043 0.000 2.883 548 T HA 0.584 4.937 4.350 0.006 0.000 0.296 548 T C -0.704 174.024 174.700 0.046 0.000 1.117 548 T CA -0.992 61.115 62.100 0.012 0.000 1.006 548 T CB 1.973 70.832 68.868 -0.014 0.000 1.191 548 T HN 0.343 nan 8.240 nan 0.000 0.508 549 V N 0.719 120.666 119.914 0.055 0.000 2.817 549 V HA 0.655 4.779 4.120 0.006 0.000 0.303 549 V C 1.044 177.162 176.094 0.040 0.000 1.151 549 V CA 0.144 62.477 62.300 0.055 0.000 0.929 549 V CB 1.487 33.361 31.823 0.086 0.000 1.030 549 V HN 1.328 nan 8.190 nan 0.000 0.427 550 K N 2.753 123.171 120.400 0.029 0.000 2.160 550 K HA -0.165 4.159 4.320 0.006 0.000 0.206 550 K C 1.673 178.287 176.600 0.024 0.000 1.047 550 K CA 2.472 58.772 56.287 0.022 0.000 0.930 550 K CB -0.882 31.628 32.500 0.017 0.000 0.720 550 K HN 1.424 nan 8.250 nan 0.000 0.450 551 S N -1.280 114.438 115.700 0.030 0.000 2.593 551 S HA 0.503 4.977 4.470 0.006 0.000 0.217 551 S C 1.147 175.762 174.600 0.026 0.000 0.966 551 S CA 0.263 58.479 58.200 0.027 0.000 0.914 551 S CB 0.228 63.446 63.200 0.030 0.000 0.776 551 S HN 0.788 nan 8.310 nan 0.000 0.523 552 A N 3.045 125.884 122.820 0.032 0.000 3.215 552 A HA 0.554 4.878 4.320 0.006 0.000 0.320 552 A C -2.711 174.889 177.584 0.026 0.000 1.084 552 A CA -1.697 50.358 52.037 0.030 0.000 0.969 552 A CB -0.022 19.002 19.000 0.041 0.000 1.064 552 A HN 0.349 nan 8.150 nan 0.000 0.513 553 P HA 0.224 nan 4.420 nan 0.000 0.264 553 P C 1.037 178.347 177.300 0.017 0.000 1.193 553 P CA 1.740 64.850 63.100 0.017 0.000 0.763 553 P CB 0.876 32.584 31.700 0.013 0.000 0.810 554 G N 2.000 110.811 108.800 0.018 0.000 2.179 554 G HA2 -0.219 3.745 3.960 0.006 0.000 0.260 554 G HA3 -0.219 3.745 3.960 0.006 0.000 0.260 554 G C -0.054 174.861 174.900 0.024 0.000 0.977 554 G CA -0.094 45.018 45.100 0.020 0.000 0.641 554 G HN 0.589 nan 8.290 nan 0.000 0.533 555 E N -0.057 120.159 120.200 0.026 0.000 2.227 555 E HA 0.779 5.133 4.350 0.006 0.000 0.268 555 E C 0.147 176.778 176.600 0.051 0.000 0.990 555 E CA -0.112 56.305 56.400 0.029 0.000 0.856 555 E CB 1.951 31.664 29.700 0.021 0.000 1.159 555 E HN 1.111 nan 8.360 nan 0.000 0.401 556 A N 1.450 124.311 122.820 0.069 0.000 2.597 556 A HA 0.639 4.963 4.320 0.006 0.000 0.292 556 A C -1.764 175.930 177.584 0.183 0.000 1.057 556 A CA -0.827 51.266 52.037 0.093 0.000 0.674 556 A CB 0.761 19.784 19.000 0.038 0.000 1.278 556 A HN 0.586 nan 8.150 nan 0.000 0.416 557 F N -0.904 119.095 119.950 0.082 0.000 2.685 557 F HA 0.914 5.444 4.527 0.005 0.000 0.315 557 F C 0.092 176.055 175.800 0.272 0.000 1.126 557 F CA -0.500 57.605 58.000 0.175 0.000 0.950 557 F CB 1.099 40.119 39.000 0.034 0.000 1.360 557 F HN 1.060 nan 8.300 nan 0.000 0.469 558 G N 0.092 109.119 108.800 0.378 0.000 2.473 558 G HA2 0.632 4.595 3.960 0.006 0.000 0.321 558 G HA3 0.632 4.595 3.960 0.006 0.000 0.321 558 G C -1.554 173.533 174.900 0.311 0.000 1.200 558 G CA -0.452 44.771 45.100 0.205 0.000 0.963 558 G HN 1.201 nan 8.290 nan 0.000 0.483 559 S N -0.354 115.491 115.700 0.241 0.000 2.685 559 S HA 0.777 5.250 4.470 0.006 0.000 0.282 559 S C -0.910 173.768 174.600 0.131 0.000 1.159 559 S CA -0.892 57.447 58.200 0.232 0.000 0.833 559 S CB 1.373 64.758 63.200 0.309 0.000 1.151 559 S HN 0.560 nan 8.310 nan 0.000 0.485 560 L N 0.948 122.233 121.223 0.105 0.000 2.334 560 L HA 0.850 5.194 4.340 0.006 0.000 0.273 560 L C 0.018 176.931 176.870 0.071 0.000 1.013 560 L CA -1.035 53.844 54.840 0.065 0.000 0.816 560 L CB 1.737 43.822 42.059 0.044 0.000 1.278 560 L HN 0.957 nan 8.230 nan 0.000 0.431 561 A N 3.203 126.057 122.820 0.058 0.000 2.350 561 A HA 0.747 5.071 4.320 0.006 0.000 0.324 561 A C -1.007 176.613 177.584 0.061 0.000 1.118 561 A CA -0.478 51.595 52.037 0.060 0.000 0.783 561 A CB 1.507 20.538 19.000 0.053 0.000 1.236 561 A HN 0.714 nan 8.150 nan 0.000 0.457 562 I N 2.427 123.037 120.570 0.067 0.000 2.404 562 I HA 0.533 4.706 4.170 0.006 0.000 0.293 562 I C -1.100 175.074 176.117 0.094 0.000 0.992 562 I CA -1.103 60.242 61.300 0.076 0.000 1.149 562 I CB 1.070 39.112 38.000 0.070 0.000 1.315 562 I HN 0.559 nan 8.210 nan 0.000 0.446 563 I N 8.787 129.413 120.570 0.092 0.000 2.330 563 I HA 0.364 4.538 4.170 0.006 0.000 0.286 563 I C -0.124 176.085 176.117 0.154 0.000 1.025 563 I CA -0.508 60.857 61.300 0.108 0.000 1.197 563 I CB 0.763 38.780 38.000 0.027 0.000 1.358 563 I HN 0.445 nan 8.210 nan 0.000 0.467 564 I N 4.244 124.975 120.570 0.270 0.000 2.797 564 I HA 0.723 4.896 4.170 0.006 0.000 0.307 564 I C -2.761 173.663 176.117 0.511 0.000 1.033 564 I CA -2.902 58.599 61.300 0.335 0.000 1.071 564 I CB 1.879 40.030 38.000 0.253 0.000 1.255 564 I HN 0.147 nan 8.210 nan 0.000 0.445 565 P HA 0.387 nan 4.420 nan 0.000 0.271 565 P C -0.030 177.332 177.300 0.103 0.000 1.218 565 P CA 0.630 63.807 63.100 0.128 0.000 0.780 565 P CB 0.696 32.434 31.700 0.063 0.000 0.901 566 G N 1.543 110.265 108.800 -0.130 0.000 2.497 566 G HA2 -0.071 3.893 3.960 0.006 0.000 0.686 566 G HA3 -0.071 3.893 3.960 0.006 0.000 0.686 566 G C -1.508 173.081 174.900 -0.518 0.000 1.288 566 G CA -0.840 44.039 45.100 -0.368 0.000 0.899 566 G HN 0.465 nan 8.290 nan 0.000 0.608 567 E N 0.300 120.081 120.200 -0.697 0.000 2.073 567 E HA 0.468 4.822 4.350 0.006 0.000 0.269 567 E C -1.122 175.036 176.600 -0.737 0.000 0.917 567 E CA -0.468 55.692 56.400 -0.400 0.000 0.757 567 E CB 1.009 30.696 29.700 -0.022 0.000 1.111 567 E HN 0.435 nan 8.360 nan 0.000 0.410 568 Y N 2.462 122.691 120.300 -0.118 0.000 2.578 568 Y HA 0.204 4.758 4.550 0.006 0.000 0.317 568 Y C -1.693 174.025 175.900 -0.304 0.000 0.940 568 Y CA -2.307 55.692 58.100 -0.169 0.000 1.174 568 Y CB 0.212 38.636 38.460 -0.061 0.000 1.198 568 Y HN 0.491 nan 8.280 nan 0.000 0.597 569 P HA -0.233 nan 4.420 nan 0.000 0.219 569 P C 1.254 178.374 177.300 -0.301 0.000 1.146 569 P CA 1.626 64.329 63.100 -0.662 0.000 0.808 569 P CB 0.410 31.330 31.700 -1.301 0.000 0.779 570 E N 0.730 120.807 120.200 -0.204 0.000 2.347 570 E HA -0.109 4.245 4.350 0.006 0.000 0.196 570 E C 1.761 178.328 176.600 -0.055 0.000 1.008 570 E CA 0.726 57.065 56.400 -0.102 0.000 0.852 570 E CB -1.005 28.654 29.700 -0.067 0.000 0.783 570 E HN 0.322 nan 8.360 nan 0.000 0.505 571 L N 0.614 121.812 121.223 -0.042 0.000 2.554 571 L HA 0.211 4.555 4.340 0.006 0.000 0.226 571 L C 0.953 177.789 176.870 -0.056 0.000 1.137 571 L CA 0.062 54.876 54.840 -0.042 0.000 0.863 571 L CB -0.076 41.966 42.059 -0.029 0.000 0.985 571 L HN 0.005 nan 8.230 nan 0.000 0.451 572 L N -0.266 120.928 121.223 -0.048 0.000 2.322 572 L HA 0.253 4.597 4.340 0.006 0.000 0.279 572 L C -0.004 176.860 176.870 -0.010 0.000 1.036 572 L CA -0.748 54.074 54.840 -0.030 0.000 0.807 572 L CB 1.498 43.557 42.059 0.001 0.000 1.226 572 L HN -0.096 nan 8.230 nan 0.000 0.433 573 D N 1.406 121.812 120.400 0.010 0.000 2.571 573 D HA -0.001 4.642 4.640 0.006 0.000 0.231 573 D C 1.091 177.447 176.300 0.094 0.000 1.133 573 D CA 0.710 54.785 54.000 0.125 0.000 0.862 573 D CB 1.259 42.174 40.800 0.192 0.000 1.179 573 D HN 0.637 nan 8.370 nan 0.000 0.474 574 A N 3.796 126.686 122.820 0.117 0.000 1.986 574 A HA -0.291 4.033 4.320 0.006 0.000 0.220 574 A C 1.815 179.437 177.584 0.063 0.000 1.171 574 A CA 1.912 53.995 52.037 0.078 0.000 0.640 574 A CB -0.661 18.390 19.000 0.085 0.000 0.811 574 A HN 0.830 nan 8.150 nan 0.000 0.451 575 N N -0.770 117.958 118.700 0.048 0.000 2.453 575 N HA -0.108 4.636 4.740 0.006 0.000 0.183 575 N C 1.616 177.132 175.510 0.009 0.000 1.041 575 N CA 1.160 54.208 53.050 -0.003 0.000 0.900 575 N CB -0.106 38.317 38.487 -0.106 0.000 0.961 575 N HN 0.657 nan 8.380 nan 0.000 0.443 576 Q N 0.112 119.933 119.800 0.034 0.000 2.392 576 Q HA 0.121 4.464 4.340 0.006 0.000 0.203 576 Q C -0.028 176.046 176.000 0.123 0.000 0.917 576 Q CA 0.199 56.037 55.803 0.058 0.000 0.939 576 Q CB 0.475 29.245 28.738 0.053 0.000 1.063 576 Q HN 0.382 nan 8.270 nan 0.000 0.516 577 Q N 0.846 120.722 119.800 0.126 0.000 3.107 577 Q HA 0.134 4.478 4.340 0.006 0.000 0.268 577 Q C -1.036 175.190 176.000 0.376 0.000 1.382 577 Q CA -0.009 55.920 55.803 0.209 0.000 0.927 577 Q CB 0.248 29.016 28.738 0.050 0.000 1.755 577 Q HN 0.011 nan 8.270 nan 0.000 0.545 578 V N 1.958 122.090 119.914 0.364 0.000 2.769 578 V HA 0.519 4.643 4.120 0.006 0.000 0.312 578 V C -1.470 174.605 176.094 -0.032 0.000 1.061 578 V CA -1.068 61.334 62.300 0.169 0.000 0.931 578 V CB 2.121 33.969 31.823 0.042 0.000 1.010 578 V HN 0.407 nan 8.190 nan 0.000 0.433 579 L N 4.919 125.882 121.223 -0.435 0.000 2.333 579 L HA 0.754 5.098 4.340 0.006 0.000 0.280 579 L C -0.151 176.286 176.870 -0.722 0.000 1.004 579 L CA 0.575 54.890 54.840 -0.875 0.000 0.820 579 L CB 1.872 43.114 42.059 -1.361 0.000 1.247 579 L HN 0.732 nan 8.230 nan 0.000 0.416 580 S N 3.398 118.673 115.700 -0.708 0.000 2.568 580 S HA 0.689 5.162 4.470 0.006 0.000 0.302 580 S C -1.125 173.000 174.600 -0.791 0.000 1.082 580 S CA -0.610 57.202 58.200 -0.645 0.000 1.009 580 S CB 1.273 64.239 63.200 -0.389 0.000 1.069 580 S HN 0.580 nan 8.310 nan 0.000 0.500 581 H N 0.615 119.526 119.070 -0.266 0.000 2.572 581 H HA 0.417 4.976 4.556 0.006 0.000 0.359 581 H C -0.702 174.473 175.328 -0.256 0.000 1.134 581 H CA -0.527 55.400 56.048 -0.201 0.000 1.187 581 H CB 0.809 30.503 29.762 -0.114 0.000 1.597 581 H HN 0.425 nan 8.280 nan 0.000 0.524 582 F N 0.854 120.788 119.950 -0.026 0.000 2.485 582 F HA 0.239 4.769 4.527 0.006 0.000 0.327 582 F C 1.388 177.157 175.800 -0.052 0.000 1.203 582 F CA -0.352 57.588 58.000 -0.100 0.000 1.295 582 F CB 0.472 39.441 39.000 -0.051 0.000 1.191 582 F HN 0.550 nan 8.300 nan 0.000 0.588 583 A N 2.637 125.536 122.820 0.133 0.000 2.498 583 A HA 0.284 4.607 4.320 0.006 0.000 0.239 583 A C 0.602 178.233 177.584 0.077 0.000 1.068 583 A CA -0.303 51.778 52.037 0.073 0.000 0.766 583 A CB -0.281 18.760 19.000 0.067 0.000 1.003 583 A HN 0.923 nan 8.150 nan 0.000 0.497 584 N N 0.555 119.276 118.700 0.035 0.000 1.217 584 N HA -0.193 4.551 4.740 0.006 0.000 0.134 584 N C 0.260 175.776 175.510 0.011 0.000 0.831 584 N CA 1.197 54.256 53.050 0.016 0.000 0.924 584 N CB -0.895 37.604 38.487 0.021 0.000 1.146 584 N HN 0.808 nan 8.380 nan 0.000 0.558 585 D N 1.052 121.457 120.400 0.009 0.000 2.349 585 D HA 0.055 4.699 4.640 0.006 0.000 0.224 585 D C 0.680 176.990 176.300 0.016 0.000 1.029 585 D CA 1.229 55.227 54.000 -0.004 0.000 0.879 585 D CB -0.222 40.571 40.800 -0.012 0.000 0.906 585 D HN 0.575 nan 8.370 nan 0.000 0.528 586 T N -2.290 112.296 114.554 0.053 0.000 3.251 586 T HA 0.542 4.896 4.350 0.006 0.000 0.259 586 T C 0.762 175.489 174.700 0.044 0.000 0.998 586 T CA 0.013 62.131 62.100 0.030 0.000 0.905 586 T CB 0.545 69.416 68.868 0.005 0.000 1.067 586 T HN 0.145 nan 8.240 nan 0.000 0.569 587 G N 0.156 109.040 108.800 0.139 0.000 2.371 587 G HA2 0.334 4.298 3.960 0.006 0.000 0.663 587 G HA3 0.334 4.298 3.960 0.006 0.000 0.663 587 G C -1.009 174.157 174.900 0.444 0.000 1.311 587 G CA -0.561 44.667 45.100 0.214 0.000 0.985 587 G HN 0.678 nan 8.290 nan 0.000 0.566 588 S N -2.051 113.883 115.700 0.390 0.000 2.565 588 S HA 0.746 5.220 4.470 0.006 0.000 0.269 588 S C -0.922 173.739 174.600 0.102 0.000 1.153 588 S CA -0.313 57.962 58.200 0.125 0.000 0.835 588 S CB 2.152 65.323 63.200 -0.049 0.000 1.122 588 S HN 1.539 nan 8.310 nan 0.000 0.462 589 V N 1.466 121.296 119.914 -0.141 0.000 2.525 589 V HA 0.415 4.538 4.120 0.006 0.000 0.299 589 V C -1.206 174.801 176.094 -0.146 0.000 1.034 589 V CA -0.713 61.572 62.300 -0.025 0.000 0.863 589 V CB 1.200 33.005 31.823 -0.031 0.000 0.999 589 V HN 0.930 nan 8.190 nan 0.000 0.423 590 W N 3.455 124.746 121.300 -0.015 0.000 2.210 590 W HA 0.514 5.178 4.660 0.006 0.000 0.330 590 W C 1.357 177.866 176.519 -0.016 0.000 1.334 590 W CA 1.616 58.944 57.345 -0.029 0.000 1.227 590 W CB 0.784 30.240 29.460 -0.006 0.000 1.178 590 W HN 0.989 nan 8.180 nan 0.000 0.560 591 G N 1.901 110.845 108.800 0.240 0.000 2.195 591 G HA2 -0.272 3.692 3.960 0.006 0.000 0.224 591 G HA3 -0.272 3.692 3.960 0.006 0.000 0.224 591 G C -0.179 174.748 174.900 0.045 0.000 0.990 591 G CA -0.128 45.057 45.100 0.141 0.000 0.639 591 G HN 0.728 nan 8.290 nan 0.000 0.514 592 I N -1.580 118.981 120.570 -0.014 0.000 2.525 592 I HA 0.851 5.025 4.170 0.006 0.000 0.301 592 I C 1.076 177.131 176.117 -0.105 0.000 0.992 592 I CA -0.471 60.785 61.300 -0.073 0.000 1.162 592 I CB 1.967 39.897 38.000 -0.116 0.000 1.332 592 I HN 0.044 nan 8.210 nan 0.000 0.458 593 G N 3.877 112.619 108.800 -0.096 0.000 2.986 593 G HA2 0.267 4.231 3.960 0.006 0.000 0.213 593 G HA3 0.267 4.231 3.960 0.006 0.000 0.213 593 G C 0.185 175.021 174.900 -0.107 0.000 1.156 593 G CA -0.081 44.966 45.100 -0.089 0.000 0.763 593 G HN 0.751 nan 8.290 nan 0.000 0.547 594 E N 0.692 120.811 120.200 -0.135 0.000 2.340 594 E HA 0.270 4.624 4.350 0.006 0.000 0.273 594 E C -1.520 174.966 176.600 -0.191 0.000 0.891 594 E CA -1.005 55.313 56.400 -0.137 0.000 0.757 594 E CB 1.730 31.364 29.700 -0.111 0.000 1.231 594 E HN -0.112 nan 8.360 nan 0.000 0.439 595 D N 1.213 121.509 120.400 -0.172 0.000 2.400 595 D HA 0.158 4.802 4.640 0.006 0.000 0.238 595 D C -0.285 175.851 176.300 -0.273 0.000 1.157 595 D CA 0.364 54.238 54.000 -0.210 0.000 0.889 595 D CB 0.646 41.372 40.800 -0.123 0.000 1.199 595 D HN 0.258 nan 8.370 nan 0.000 0.436 596 I N 3.228 123.555 120.570 -0.405 0.000 2.321 596 I HA 0.155 4.329 4.170 0.006 0.000 0.291 596 I C -1.560 174.271 176.117 -0.476 0.000 0.998 596 I CA -1.701 59.250 61.300 -0.582 0.000 1.227 596 I CB 1.908 39.290 38.000 -1.029 0.000 1.368 596 I HN 0.154 nan 8.210 nan 0.000 0.466 597 P HA 0.037 nan 4.420 nan 0.000 0.258 597 P C -0.692 176.632 177.300 0.041 0.000 1.403 597 P CA 0.460 63.499 63.100 -0.101 0.000 0.826 597 P CB -0.577 31.127 31.700 0.007 0.000 1.414 598 F N -2.695 117.320 119.950 0.108 0.000 2.664 598 F HA 0.612 5.143 4.527 0.006 0.000 0.317 598 F C -0.158 175.765 175.800 0.206 0.000 1.108 598 F CA -1.874 56.199 58.000 0.122 0.000 0.957 598 F CB 0.873 39.928 39.000 0.093 0.000 1.365 598 F HN -0.371 nan 8.300 nan 0.000 0.475 599 E N 0.685 121.101 120.200 0.359 0.000 2.383 599 E HA 0.448 4.802 4.350 0.006 0.000 0.264 599 E C 0.240 176.886 176.600 0.077 0.000 1.050 599 E CA -0.188 56.332 56.400 0.200 0.000 0.896 599 E CB 1.179 30.937 29.700 0.097 0.000 0.982 599 E HN 0.872 nan 8.360 nan 0.000 0.424 600 G N 0.979 109.593 108.800 -0.309 0.000 2.543 600 G HA2 0.096 4.060 3.960 0.006 0.000 0.267 600 G HA3 0.096 4.060 3.960 0.006 0.000 0.267 600 G C -0.305 174.383 174.900 -0.354 0.000 1.406 600 G CA -0.432 44.113 45.100 -0.925 0.000 1.048 600 G HN 0.667 nan 8.290 nan 0.000 0.548 601 D N -1.120 119.112 120.400 -0.280 0.000 3.035 601 D HA 0.152 4.795 4.640 0.006 0.000 0.290 601 D C 0.363 176.619 176.300 -0.074 0.000 1.360 601 D CA -0.758 53.176 54.000 -0.108 0.000 0.862 601 D CB -1.141 39.632 40.800 -0.046 0.000 1.078 601 D HN 0.519 nan 8.370 nan 0.000 0.487 605 Y N 0.084 120.456 120.300 0.119 0.000 2.634 605 Y HA 0.777 5.331 4.550 0.007 0.000 0.340 605 Y C 0.449 176.460 175.900 0.185 0.000 1.058 605 Y CA -0.657 57.529 58.100 0.143 0.000 1.081 605 Y CB 1.953 40.514 38.460 0.167 0.000 1.295 605 Y HN 0.547 nan 8.280 nan 0.000 0.487 606 T N 1.198 115.985 114.554 0.388 0.000 2.886 606 T HA 0.683 5.037 4.350 0.006 0.000 0.292 606 T C -0.942 173.918 174.700 0.267 0.000 1.012 606 T CA -0.788 61.518 62.100 0.343 0.000 0.982 606 T CB 1.319 70.391 68.868 0.340 0.000 1.018 606 T HN 0.724 nan 8.240 nan 0.000 0.451 607 A N 3.981 126.922 122.820 0.201 0.000 2.279 607 A HA 0.718 5.041 4.320 0.006 0.000 0.306 607 A C -0.419 177.234 177.584 0.116 0.000 1.300 607 A CA -0.445 51.672 52.037 0.133 0.000 0.925 607 A CB -0.264 18.785 19.000 0.082 0.000 1.152 607 A HN 0.803 nan 8.150 nan 0.000 0.544 608 L N 3.921 125.206 121.223 0.103 0.000 2.346 608 L HA 0.423 4.767 4.340 0.006 0.000 0.276 608 L C -2.381 174.523 176.870 0.058 0.000 1.006 608 L CA -2.389 52.496 54.840 0.075 0.000 0.817 608 L CB 2.419 44.519 42.059 0.068 0.000 1.272 608 L HN 0.393 nan 8.230 nan 0.000 0.421 609 P HA 0.003 nan 4.420 nan 0.000 0.262 609 P C -0.832 176.489 177.300 0.036 0.000 1.199 609 P CA -0.124 63.005 63.100 0.048 0.000 0.763 609 P CB 0.447 32.166 31.700 0.032 0.000 0.790 610 L N 4.597 125.848 121.223 0.046 0.000 2.255 610 L HA 0.283 4.627 4.340 0.006 0.000 0.289 610 L C 1.155 178.046 176.870 0.036 0.000 1.046 610 L CA 0.252 55.114 54.840 0.037 0.000 0.816 610 L CB 0.490 42.574 42.059 0.041 0.000 1.197 610 L HN 0.229 nan 8.230 nan 0.000 0.427 611 K N 2.947 123.361 120.400 0.024 0.000 2.202 611 K HA 0.162 4.485 4.320 0.006 0.000 0.201 611 K C -0.046 176.568 176.600 0.023 0.000 1.051 611 K CA 0.498 56.799 56.287 0.024 0.000 0.977 611 K CB 0.433 32.941 32.500 0.013 0.000 0.792 611 K HN 0.748 nan 8.250 nan 0.000 0.469 612 E N 0.430 120.640 120.200 0.017 0.000 2.347 612 E HA 0.205 4.559 4.350 0.006 0.000 0.285 612 E C -1.909 174.699 176.600 0.013 0.000 0.925 612 E CA -0.482 55.927 56.400 0.015 0.000 0.779 612 E CB 1.669 31.375 29.700 0.011 0.000 1.233 612 E HN 0.138 nan 8.360 nan 0.000 0.414 613 I N 3.993 124.571 120.570 0.015 0.000 2.354 613 I HA 0.403 4.576 4.170 0.006 0.000 0.292 613 I C -0.711 175.412 176.117 0.011 0.000 0.989 613 I CA -0.479 60.829 61.300 0.014 0.000 1.188 613 I CB 0.665 38.676 38.000 0.019 0.000 1.342 613 I HN 0.464 nan 8.210 nan 0.000 0.457 614 K N 5.082 125.487 120.400 0.009 0.000 2.109 614 K HA 0.488 4.812 4.320 0.006 0.000 0.243 614 K C 1.394 177.998 176.600 0.007 0.000 1.006 614 K CA -0.157 56.134 56.287 0.007 0.000 0.917 614 K CB 0.791 33.293 32.500 0.004 0.000 1.081 614 K HN 0.692 nan 8.250 nan 0.000 0.468 615 R N 1.682 122.186 120.500 0.006 0.000 2.136 615 R HA -0.236 4.108 4.340 0.006 0.000 0.242 615 R C 1.502 177.806 176.300 0.006 0.000 1.131 615 R CA 2.733 58.836 56.100 0.005 0.000 0.937 615 R CB -2.002 28.300 30.300 0.004 0.000 0.863 615 R HN 0.893 nan 8.270 nan 0.000 0.435 616 N N -0.861 117.843 118.700 0.006 0.000 2.521 616 N HA 0.188 4.932 4.740 0.006 0.000 0.188 616 N C 1.378 176.893 175.510 0.008 0.000 1.146 616 N CA 1.304 54.357 53.050 0.006 0.000 0.893 616 N CB 0.260 38.749 38.487 0.004 0.000 0.975 616 N HN 1.069 nan 8.380 nan 0.000 0.451 617 G N -0.594 108.211 108.800 0.010 0.000 2.234 617 G HA2 -0.289 3.675 3.960 0.006 0.000 0.235 617 G HA3 -0.289 3.675 3.960 0.006 0.000 0.235 617 G C -0.229 174.677 174.900 0.011 0.000 0.997 617 G CA -0.143 44.965 45.100 0.013 0.000 0.623 617 G HN 0.465 nan 8.290 nan 0.000 0.514 618 N N 1.271 119.974 118.700 0.005 0.000 2.412 618 N HA 0.419 5.162 4.740 0.006 0.000 0.254 618 N C 0.620 176.129 175.510 -0.001 0.000 1.232 618 N CA 0.873 53.922 53.050 -0.002 0.000 0.880 618 N CB 0.484 38.968 38.487 -0.005 0.000 1.076 618 N HN 0.886 nan 8.380 nan 0.000 0.458 619 I N -1.584 118.981 120.570 -0.007 0.000 2.441 619 I HA 0.539 4.713 4.170 0.006 0.000 0.295 619 I C -0.727 175.382 176.117 -0.014 0.000 0.994 619 I CA -1.104 60.193 61.300 -0.004 0.000 1.144 619 I CB 1.602 39.604 38.000 0.004 0.000 1.314 619 I HN -0.052 nan 8.210 nan 0.000 0.445 620 V N 6.712 126.621 119.914 -0.008 0.000 2.350 620 V HA 0.421 4.545 4.120 0.006 0.000 0.276 620 V C 0.257 176.344 176.094 -0.012 0.000 1.028 620 V CA -0.467 61.826 62.300 -0.013 0.000 0.860 620 V CB 1.253 33.072 31.823 -0.007 0.000 0.990 620 V HN 0.624 nan 8.190 nan 0.000 0.453 621 V N 5.316 125.215 119.914 -0.025 0.000 2.919 621 V HA 0.740 4.864 4.120 0.006 0.000 0.316 621 V C -0.132 175.935 176.094 -0.046 0.000 1.077 621 V CA -0.378 61.905 62.300 -0.028 0.000 0.977 621 V CB 2.275 34.076 31.823 -0.037 0.000 1.039 621 V HN 1.105 nan 8.190 nan 0.000 0.441 622 E N 1.908 122.074 120.200 -0.058 0.000 2.447 622 E HA 0.552 4.906 4.350 0.006 0.000 0.279 622 E C -1.765 174.736 176.600 -0.165 0.000 1.053 622 E CA -1.198 55.138 56.400 -0.108 0.000 0.840 622 E CB 1.990 31.643 29.700 -0.078 0.000 1.409 622 E HN 0.394 nan 8.360 nan 0.000 0.461 623 K N 1.027 121.221 120.400 -0.345 0.000 2.130 623 K HA 0.565 4.888 4.320 0.006 0.000 0.268 623 K C -0.229 176.184 176.600 -0.312 0.000 0.983 623 K CA -0.680 55.318 56.287 -0.482 0.000 0.893 623 K CB 1.437 33.262 32.500 -1.124 0.000 1.066 623 K HN 0.547 nan 8.250 nan 0.000 0.450 624 I N -1.335 119.192 120.570 -0.071 0.000 2.689 624 I HA 0.423 4.597 4.170 0.006 0.000 0.299 624 I C -0.910 175.364 176.117 0.262 0.000 1.059 624 I CA -1.063 60.304 61.300 0.113 0.000 1.055 624 I CB 1.438 39.478 38.000 0.066 0.000 1.243 624 I HN 0.411 nan 8.210 nan 0.000 0.425 625 F N 5.732 125.797 119.950 0.192 0.000 2.423 625 F HA 0.781 5.311 4.527 0.006 0.000 0.356 625 F C 0.099 175.970 175.800 0.119 0.000 1.170 625 F CA 0.011 58.114 58.000 0.171 0.000 1.163 625 F CB -0.092 38.996 39.000 0.147 0.000 1.318 625 F HN 0.857 nan 8.300 nan 0.000 0.569 626 A N 3.516 126.169 122.820 -0.279 0.000 2.567 626 A HA 0.605 4.929 4.320 0.006 0.000 0.291 626 A C -0.374 177.106 177.584 -0.174 0.000 1.048 626 A CA -0.426 51.494 52.037 -0.195 0.000 0.661 626 A CB -0.175 18.837 19.000 0.021 0.000 1.288 626 A HN 0.942 nan 8.150 nan 0.000 0.424 627 G N -0.038 108.687 108.800 -0.125 0.000 2.570 627 G HA2 0.566 4.529 3.960 0.006 0.000 0.276 627 G HA3 0.566 4.529 3.960 0.006 0.000 0.276 627 G C -2.204 172.673 174.900 -0.038 0.000 1.346 627 G CA -0.797 44.254 45.100 -0.082 0.000 1.034 627 G HN 0.642 nan 8.290 nan 0.000 0.512 628 P HA 0.261 nan 4.420 nan 0.000 0.275 628 P C 0.239 177.519 177.300 -0.033 0.000 1.266 628 P CA -0.447 62.644 63.100 -0.014 0.000 0.793 628 P CB 0.920 32.612 31.700 -0.013 0.000 1.074 632 P HA 0.151 nan 4.420 nan 0.000 0.267 632 P C 1.293 178.595 177.300 0.003 0.000 1.289 632 P CA 0.712 63.801 63.100 -0.018 0.000 0.866 632 P CB 0.781 32.478 31.700 -0.005 0.000 1.309 633 S N -0.563 115.133 115.700 -0.007 0.000 2.562 633 S HA 0.181 4.655 4.470 0.006 0.000 0.221 633 S C 1.776 176.389 174.600 0.021 0.000 0.975 633 S CA 0.420 58.624 58.200 0.007 0.000 0.918 633 S CB -0.647 62.548 63.200 -0.008 0.000 0.772 633 S HN 0.103 nan 8.310 nan 0.000 0.531 634 A N 1.010 123.836 122.820 0.010 0.000 2.238 634 A HA 0.179 4.503 4.320 0.006 0.000 0.208 634 A C 2.101 179.722 177.584 0.061 0.000 1.177 634 A CA 0.271 52.322 52.037 0.024 0.000 0.804 634 A CB -0.450 18.545 19.000 -0.009 0.000 0.823 634 A HN 0.614 nan 8.150 nan 0.000 0.482 635 Q N -0.978 118.877 119.800 0.092 0.000 2.167 635 Q HA -0.131 4.213 4.340 0.006 0.000 0.202 635 Q C 1.958 178.053 176.000 0.158 0.000 0.970 635 Q CA 1.266 57.202 55.803 0.221 0.000 0.855 635 Q CB -0.274 28.625 28.738 0.268 0.000 0.911 635 Q HN 0.626 nan 8.270 nan 0.000 0.438 636 L N 0.528 121.785 121.223 0.057 0.000 1.989 636 L HA -0.092 4.252 4.340 0.006 0.000 0.211 636 L C 2.098 178.901 176.870 -0.112 0.000 1.071 636 L CA 2.460 57.278 54.840 -0.035 0.000 0.749 636 L CB -1.211 40.854 42.059 0.010 0.000 0.890 636 L HN 0.167 nan 8.230 nan 0.000 0.431 637 G N -0.235 108.539 108.800 -0.043 0.000 2.529 637 G HA2 -0.319 3.645 3.960 0.006 0.000 0.219 637 G HA3 -0.319 3.645 3.960 0.006 0.000 0.219 637 G C 1.660 176.528 174.900 -0.053 0.000 1.177 637 G CA 1.424 46.482 45.100 -0.071 0.000 0.773 637 G HN 0.455 nan 8.290 nan 0.000 0.573 638 L N 0.387 121.650 121.223 0.068 0.000 2.083 638 L HA -0.053 4.291 4.340 0.006 0.000 0.209 638 L C 3.132 180.152 176.870 0.250 0.000 1.083 638 L CA 1.330 56.278 54.840 0.180 0.000 0.752 638 L CB -0.282 41.943 42.059 0.276 0.000 0.899 638 L HN 0.370 nan 8.230 nan 0.000 0.433 639 S N -0.247 115.536 115.700 0.138 0.000 2.383 639 S HA -0.104 4.370 4.470 0.006 0.000 0.227 639 S C 1.957 176.453 174.600 -0.173 0.000 1.026 639 S CA 0.997 59.085 58.200 -0.187 0.000 0.981 639 S CB -0.126 62.715 63.200 -0.598 0.000 0.818 639 S HN 0.315 nan 8.310 nan 0.000 0.472 640 L N 0.711 121.816 121.223 -0.197 0.000 2.109 640 L HA 0.014 4.358 4.340 0.006 0.000 0.207 640 L C 2.414 179.194 176.870 -0.149 0.000 1.086 640 L CA 0.696 55.399 54.840 -0.229 0.000 0.760 640 L CB -0.471 41.336 42.059 -0.420 0.000 0.910 640 L HN 0.347 nan 8.230 nan 0.000 0.437 641 L N 0.169 121.317 121.223 -0.125 0.000 2.046 641 L HA -0.135 4.208 4.340 0.006 0.000 0.208 641 L C 2.203 179.024 176.870 -0.082 0.000 1.077 641 L CA 1.947 56.721 54.840 -0.109 0.000 0.747 641 L CB -0.252 41.700 42.059 -0.178 0.000 0.896 641 L HN 0.189 nan 8.230 nan 0.000 0.432 642 V N -4.069 115.797 119.914 -0.079 0.000 3.650 642 V HA 0.187 4.311 4.120 0.006 0.000 0.271 642 V C 1.285 177.342 176.094 -0.061 0.000 1.281 642 V CA 1.284 63.540 62.300 -0.073 0.000 1.120 642 V CB -0.719 30.996 31.823 -0.180 0.000 0.856 642 V HN 0.522 nan 8.190 nan 0.000 0.443 643 N N -0.181 118.477 118.700 -0.070 0.000 2.317 643 N HA 0.168 4.912 4.740 0.006 0.000 0.199 643 N C 0.822 176.297 175.510 -0.057 0.000 1.145 643 N CA 0.699 53.707 53.050 -0.070 0.000 0.882 643 N CB 0.678 39.104 38.487 -0.102 0.000 1.113 643 N HN 0.448 nan 8.380 nan 0.000 0.486 644 D N -0.245 120.120 120.400 -0.058 0.000 2.218 644 D HA 0.181 4.825 4.640 0.006 0.000 0.307 644 D C 0.037 176.320 176.300 -0.028 0.000 1.086 644 D CA 0.124 54.096 54.000 -0.047 0.000 0.886 644 D CB 1.548 42.307 40.800 -0.067 0.000 1.645 644 D HN 0.040 nan 8.370 nan 0.000 0.523 645 I N 1.787 122.340 120.570 -0.029 0.000 2.395 645 I HA 0.076 4.249 4.170 0.006 0.000 0.289 645 I C 1.147 177.276 176.117 0.019 0.000 1.023 645 I CA 0.249 61.548 61.300 -0.002 0.000 1.350 645 I CB 1.665 39.665 38.000 -0.000 0.000 1.409 645 I HN -0.223 nan 8.210 nan 0.000 0.507 646 E N 2.564 122.780 120.200 0.027 0.000 2.399 646 E HA 0.188 4.541 4.350 0.006 0.000 0.206 646 E C -0.752 175.874 176.600 0.043 0.000 0.812 646 E CA 0.608 57.028 56.400 0.033 0.000 1.138 646 E CB 0.738 30.452 29.700 0.023 0.000 1.140 646 E HN 0.513 nan 8.360 nan 0.000 0.536 647 D N -0.475 119.949 120.400 0.040 0.000 2.947 647 D HA 0.476 5.119 4.640 0.006 0.000 0.224 647 D C -0.000 176.326 176.300 0.044 0.000 1.230 647 D CA 0.253 54.279 54.000 0.043 0.000 0.871 647 D CB 2.010 42.830 40.800 0.033 0.000 1.671 647 D HN 0.264 nan 8.370 nan 0.000 0.507 648 G N 0.062 108.892 108.800 0.050 0.000 2.796 648 G HA2 -0.126 3.838 3.960 0.006 0.000 0.571 648 G HA3 -0.126 3.838 3.960 0.006 0.000 0.571 648 G C -0.902 174.034 174.900 0.060 0.000 1.370 648 G CA -0.723 44.406 45.100 0.050 0.000 0.856 648 G HN 0.478 nan 8.290 nan 0.000 0.538 649 V N 2.006 121.956 119.914 0.060 0.000 2.378 649 V HA 0.503 4.627 4.120 0.006 0.000 0.288 649 V C -1.760 174.378 176.094 0.072 0.000 1.016 649 V CA -1.168 61.176 62.300 0.073 0.000 0.840 649 V CB 1.682 33.544 31.823 0.066 0.000 0.994 649 V HN 0.726 nan 8.190 nan 0.000 0.431 650 P HA 0.191 nan 4.420 nan 0.000 0.264 650 P C -0.017 177.314 177.300 0.052 0.000 1.193 650 P CA -0.059 63.102 63.100 0.101 0.000 0.763 650 P CB 0.482 32.312 31.700 0.216 0.000 0.810 654 F N 2.040 121.985 119.950 -0.008 0.000 2.404 654 F HA 0.783 5.314 4.527 0.006 0.000 0.339 654 F C 0.675 176.469 175.800 -0.011 0.000 1.105 654 F CA -0.399 57.596 58.000 -0.008 0.000 1.087 654 F CB 1.944 40.942 39.000 -0.003 0.000 1.143 654 F HN 0.410 nan 8.300 nan 0.000 0.491 655 T N 1.686 116.343 114.554 0.171 0.000 2.971 655 T HA 0.737 5.090 4.350 0.006 0.000 0.304 655 T C -0.679 174.066 174.700 0.076 0.000 1.038 655 T CA -0.435 61.718 62.100 0.088 0.000 1.007 655 T CB 1.087 69.974 68.868 0.031 0.000 1.055 655 T HN 1.140 nan 8.240 nan 0.000 0.451 656 G N 2.972 111.805 108.800 0.055 0.000 2.343 656 G HA2 0.274 4.238 3.960 0.006 0.000 0.298 656 G HA3 0.274 4.238 3.960 0.006 0.000 0.298 656 G C -1.435 173.489 174.900 0.041 0.000 1.644 656 G CA -0.871 44.254 45.100 0.042 0.000 0.958 656 G HN 0.797 nan 8.290 nan 0.000 0.702 657 E N 0.319 120.540 120.200 0.034 0.000 2.343 657 E HA 0.468 4.821 4.350 0.006 0.000 0.269 657 E C -0.027 176.599 176.600 0.043 0.000 1.047 657 E CA -0.765 55.662 56.400 0.045 0.000 0.874 657 E CB 0.628 30.347 29.700 0.032 0.000 1.033 657 E HN 0.276 nan 8.360 nan 0.000 0.409 658 I N 3.416 124.028 120.570 0.071 0.000 2.321 658 I HA 0.249 4.423 4.170 0.006 0.000 0.291 658 I C 0.751 176.899 176.117 0.053 0.000 0.998 658 I CA -0.471 60.849 61.300 0.033 0.000 1.227 658 I CB 0.354 38.339 38.000 -0.026 0.000 1.368 658 I HN 0.582 nan 8.210 nan 0.000 0.466 659 A N 5.315 128.148 122.820 0.021 0.000 2.387 659 A HA 0.080 4.404 4.320 0.006 0.000 0.251 659 A C 1.193 178.798 177.584 0.034 0.000 1.113 659 A CA -0.032 52.021 52.037 0.026 0.000 0.794 659 A CB 0.131 19.137 19.000 0.010 0.000 1.069 659 A HN 0.750 nan 8.150 nan 0.000 0.506 660 D N 0.156 120.576 120.400 0.034 0.000 2.158 660 D HA -0.184 4.459 4.640 0.006 0.000 0.197 660 D C 1.268 177.580 176.300 0.021 0.000 0.995 660 D CA 1.965 55.987 54.000 0.037 0.000 0.846 660 D CB -0.333 40.484 40.800 0.027 0.000 0.941 660 D HN 0.752 nan 8.370 nan 0.000 0.456 661 D N 0.389 120.791 120.400 0.003 0.000 2.348 661 D HA -0.140 4.504 4.640 0.006 0.000 0.216 661 D C 0.319 176.599 176.300 -0.034 0.000 0.970 661 D CA 0.338 54.331 54.000 -0.012 0.000 0.889 661 D CB -0.497 40.295 40.800 -0.014 0.000 0.912 661 D HN 0.257 nan 8.370 nan 0.000 0.524 662 E N -1.348 118.823 120.200 -0.048 0.000 2.971 662 E HA -0.313 4.041 4.350 0.006 0.000 0.278 662 E C 0.477 177.000 176.600 -0.128 0.000 1.009 662 E CA 1.086 57.413 56.400 -0.122 0.000 0.862 662 E CB -1.345 28.270 29.700 -0.142 0.000 1.436 662 E HN 0.473 nan 8.360 nan 0.000 0.434 663 E N -0.261 119.892 120.200 -0.080 0.000 2.717 663 E HA 0.087 4.440 4.350 0.006 0.000 0.204 663 E C 0.066 176.637 176.600 -0.048 0.000 0.911 663 E CA 0.874 57.235 56.400 -0.066 0.000 1.370 663 E CB 0.579 30.251 29.700 -0.048 0.000 1.315 663 E HN 0.080 nan 8.360 nan 0.000 0.643 664 T N 1.574 116.108 114.554 -0.032 0.000 2.916 664 T HA 0.300 4.653 4.350 0.006 0.000 0.303 664 T C 0.201 174.891 174.700 -0.017 0.000 1.025 664 T CA 0.230 62.319 62.100 -0.019 0.000 1.142 664 T CB 0.310 69.172 68.868 -0.010 0.000 0.947 664 T HN 0.088 nan 8.240 nan 0.000 0.544 665 I N 4.011 124.576 120.570 -0.008 0.000 2.330 665 I HA 0.362 4.536 4.170 0.006 0.000 0.289 665 I C 0.044 176.166 176.117 0.008 0.000 1.001 665 I CA -0.546 60.754 61.300 0.001 0.000 1.193 665 I CB 1.015 39.020 38.000 0.008 0.000 1.345 665 I HN 0.473 nan 8.210 nan 0.000 0.461 666 I N 8.925 129.502 120.570 0.011 0.000 2.371 666 I HA 0.266 4.440 4.170 0.006 0.000 0.290 666 I C -1.872 174.253 176.117 0.014 0.000 1.028 666 I CA -1.725 59.583 61.300 0.012 0.000 1.345 666 I CB 0.766 38.774 38.000 0.013 0.000 1.407 666 I HN 0.322 nan 8.210 nan 0.000 0.501 667 P HA 0.240 nan 4.420 nan 0.000 0.274 667 P C -0.757 176.547 177.300 0.007 0.000 1.246 667 P CA -0.224 62.882 63.100 0.011 0.000 0.795 667 P CB 0.925 32.631 31.700 0.010 0.000 1.006 668 I N -2.079 118.494 120.570 0.005 0.000 2.648 668 I HA 0.527 4.700 4.170 0.006 0.000 0.304 668 I C -0.375 175.741 176.117 -0.002 0.000 1.009 668 I CA -0.973 60.327 61.300 -0.001 0.000 1.114 668 I CB 1.296 39.293 38.000 -0.005 0.000 1.293 668 I HN 0.163 nan 8.210 nan 0.000 0.449 669 C N 3.373 122.670 119.300 -0.006 0.000 2.534 669 C HA 0.668 5.132 4.460 0.006 0.000 0.385 669 C C 1.292 176.279 174.990 -0.006 0.000 1.264 669 C CA 0.797 59.813 59.018 -0.003 0.000 2.342 669 C CB 0.042 27.780 27.740 -0.003 0.000 2.564 669 C HN 1.259 nan 8.230 nan 0.000 0.603 670 G N 1.279 110.081 108.800 0.003 0.000 2.182 670 G HA2 -0.202 3.761 3.960 0.006 0.000 0.248 670 G HA3 -0.202 3.761 3.960 0.006 0.000 0.248 670 G C 0.471 175.372 174.900 0.002 0.000 1.042 670 G CA 0.377 45.482 45.100 0.008 0.000 0.775 670 G HN 0.975 nan 8.290 nan 0.000 0.501 671 V N -0.313 119.600 119.914 -0.002 0.000 2.490 671 V HA -0.106 4.018 4.120 0.006 0.000 0.250 671 V C 2.488 178.569 176.094 -0.022 0.000 1.061 671 V CA 3.070 65.362 62.300 -0.013 0.000 1.064 671 V CB -0.206 31.613 31.823 -0.007 0.000 0.670 671 V HN 0.473 nan 8.190 nan 0.000 0.461 672 D N 0.076 120.473 120.400 -0.005 0.000 2.097 672 D HA -0.136 4.508 4.640 0.006 0.000 0.195 672 D C 2.076 178.361 176.300 -0.025 0.000 0.989 672 D CA 1.564 55.557 54.000 -0.011 0.000 0.827 672 D CB -0.221 40.587 40.800 0.013 0.000 0.966 672 D HN 0.390 nan 8.370 nan 0.000 0.456 673 I N 1.005 121.591 120.570 0.026 0.000 2.208 673 I HA -0.200 3.973 4.170 0.006 0.000 0.245 673 I C 2.394 178.520 176.117 0.015 0.000 1.097 673 I CA 0.903 62.249 61.300 0.077 0.000 1.363 673 I CB -1.513 36.560 38.000 0.121 0.000 1.051 673 I HN -0.081 nan 8.210 nan 0.000 0.413 674 A N 0.772 123.577 122.820 -0.025 0.000 1.930 674 A HA -0.025 4.298 4.320 0.006 0.000 0.217 674 A C 2.582 180.081 177.584 -0.141 0.000 1.175 674 A CA 1.743 53.744 52.037 -0.061 0.000 0.627 674 A CB -0.696 18.270 19.000 -0.056 0.000 0.815 674 A HN 0.409 nan 8.150 nan 0.000 0.443 675 A N 0.221 122.933 122.820 -0.179 0.000 1.877 675 A HA -0.100 4.224 4.320 0.006 0.000 0.216 675 A C 2.104 179.404 177.584 -0.472 0.000 1.186 675 A CA 1.517 53.328 52.037 -0.377 0.000 0.620 675 A CB -0.661 18.208 19.000 -0.218 0.000 0.822 675 A HN 0.478 nan 8.150 nan 0.000 0.443 676 I N -0.130 120.299 120.570 -0.234 0.000 2.151 676 I HA -0.359 3.815 4.170 0.006 0.000 0.243 676 I C 2.998 179.045 176.117 -0.117 0.000 1.080 676 I CA 1.302 62.490 61.300 -0.186 0.000 1.339 676 I CB -0.370 37.423 38.000 -0.345 0.000 1.039 676 I HN 0.383 nan 8.210 nan 0.000 0.409 677 A N 0.567 123.344 122.820 -0.071 0.000 1.902 677 A HA -0.190 4.133 4.320 0.006 0.000 0.217 677 A C 2.536 180.093 177.584 -0.046 0.000 1.181 677 A CA 1.993 54.031 52.037 0.001 0.000 0.623 677 A CB -0.919 18.107 19.000 0.042 0.000 0.818 677 A HN 0.458 nan 8.150 nan 0.000 0.443 678 A N -0.661 122.068 122.820 -0.151 0.000 1.877 678 A HA -0.185 4.138 4.320 0.006 0.000 0.216 678 A C 1.926 179.476 177.584 -0.056 0.000 1.186 678 A CA 1.740 53.688 52.037 -0.150 0.000 0.620 678 A CB -1.027 17.822 19.000 -0.252 0.000 0.822 678 A HN 0.769 nan 8.150 nan 0.000 0.443 679 H N -0.923 118.127 119.070 -0.033 0.000 2.389 679 H HA -0.070 4.488 4.556 0.003 0.000 0.299 679 H C 2.055 177.368 175.328 -0.025 0.000 1.081 679 H CA 0.930 56.956 56.048 -0.036 0.000 1.345 679 H CB -0.022 29.710 29.762 -0.049 0.000 1.393 679 H HN 0.573 nan 8.280 nan 0.000 0.520 680 E N 0.754 121.011 120.200 0.095 0.000 2.197 680 E HA -0.255 4.099 4.350 0.006 0.000 0.205 680 E C 1.359 177.989 176.600 0.050 0.000 1.029 680 E CA 1.410 57.846 56.400 0.059 0.000 0.828 680 E CB -0.003 29.730 29.700 0.055 0.000 0.737 680 E HN 0.633 nan 8.360 nan 0.000 0.464 681 Q N -1.311 118.518 119.800 0.047 0.000 2.198 681 Q HA 0.159 4.503 4.340 0.006 0.000 0.209 681 Q C 0.484 176.503 176.000 0.032 0.000 0.848 681 Q CA 0.329 56.153 55.803 0.034 0.000 0.974 681 Q CB 1.478 30.232 28.738 0.027 0.000 1.115 681 Q HN 0.345 nan 8.270 nan 0.000 0.494 682 G N 1.566 110.395 108.800 0.048 0.000 2.225 682 G HA2 -0.259 3.705 3.960 0.006 0.000 0.264 682 G HA3 -0.259 3.705 3.960 0.006 0.000 0.264 682 G C -0.274 174.649 174.900 0.039 0.000 1.060 682 G CA 0.137 45.260 45.100 0.038 0.000 0.833 682 G HN 0.240 nan 8.290 nan 0.000 0.498 683 L N 0.189 121.450 121.223 0.064 0.000 2.370 683 L HA 0.653 4.997 4.340 0.006 0.000 0.266 683 L C -2.034 174.878 176.870 0.071 0.000 1.002 683 L CA -2.641 52.216 54.840 0.027 0.000 0.818 683 L CB 2.632 44.681 42.059 -0.018 0.000 1.325 683 L HN -0.066 nan 8.230 nan 0.000 0.418 684 P HA 0.184 nan 4.420 nan 0.000 0.282 684 P C -1.029 176.223 177.300 -0.080 0.000 1.249 684 P CA -0.552 62.566 63.100 0.030 0.000 0.806 684 P CB 1.503 33.197 31.700 -0.012 0.000 0.984 685 L N 3.781 124.958 121.223 -0.076 0.000 2.305 685 L HA 0.334 4.678 4.340 0.006 0.000 0.281 685 L C -0.494 176.314 176.870 -0.102 0.000 1.085 685 L CA -0.118 54.644 54.840 -0.130 0.000 0.813 685 L CB -0.213 41.761 42.059 -0.141 0.000 1.157 685 L HN 0.179 nan 8.230 nan 0.000 0.436 686 I N 4.923 125.408 120.570 -0.141 0.000 2.465 686 I HA 0.823 4.996 4.170 0.006 0.000 0.291 686 I C 0.467 176.607 176.117 0.038 0.000 1.014 686 I CA -0.383 60.875 61.300 -0.070 0.000 1.093 686 I CB 0.700 38.596 38.000 -0.173 0.000 1.267 686 I HN 0.711 nan 8.210 nan 0.000 0.431 687 G N 4.621 113.455 108.800 0.057 0.000 2.430 687 G HA2 0.150 4.113 3.960 0.006 0.000 0.300 687 G HA3 0.150 4.113 3.960 0.006 0.000 0.300 687 G C -1.317 173.612 174.900 0.048 0.000 1.330 687 G CA -0.722 44.418 45.100 0.066 0.000 0.813 687 G HN 0.584 nan 8.290 nan 0.000 0.487 688 N N 0.671 119.394 118.700 0.038 0.000 3.040 688 N HA 0.280 5.024 4.740 0.006 0.000 0.305 688 N C -0.200 175.322 175.510 0.020 0.000 1.611 688 N CA -0.121 52.946 53.050 0.028 0.000 1.049 688 N CB -0.054 38.447 38.487 0.024 0.000 1.342 688 N HN 0.687 nan 8.380 nan 0.000 0.497 689 Q N -0.632 119.179 119.800 0.018 0.000 2.702 689 Q HA 0.430 4.774 4.340 0.006 0.000 0.289 689 Q C -3.324 172.684 176.000 0.013 0.000 0.923 689 Q CA -1.751 54.060 55.803 0.014 0.000 0.787 689 Q CB 1.057 29.802 28.738 0.011 0.000 1.476 689 Q HN -0.000 nan 8.270 nan 0.000 0.402 690 P HA 0.224 nan 4.420 nan 0.000 0.269 690 P C 0.524 177.831 177.300 0.011 0.000 1.209 690 P CA 1.659 64.765 63.100 0.011 0.000 0.776 690 P CB 0.609 32.315 31.700 0.010 0.000 0.876 691 G N 0.383 109.191 108.800 0.013 0.000 2.259 691 G HA2 -0.178 3.786 3.960 0.006 0.000 0.217 691 G HA3 -0.178 3.786 3.960 0.006 0.000 0.217 691 G C 0.103 175.011 174.900 0.014 0.000 1.001 691 G CA 0.089 45.197 45.100 0.013 0.000 0.627 691 G HN 0.697 nan 8.290 nan 0.000 0.501 692 V N -1.244 118.676 119.914 0.011 0.000 2.904 692 V HA 0.715 4.838 4.120 0.006 0.000 0.305 692 V C 1.100 177.209 176.094 0.026 0.000 1.067 692 V CA 0.355 62.659 62.300 0.007 0.000 1.044 692 V CB 1.506 33.330 31.823 0.002 0.000 1.050 692 V HN 0.034 nan 8.190 nan 0.000 0.475 693 D N 1.017 121.438 120.400 0.035 0.000 2.162 693 D HA 0.066 4.710 4.640 0.006 0.000 0.203 693 D C 0.278 176.590 176.300 0.019 0.000 0.967 693 D CA 1.383 55.409 54.000 0.043 0.000 0.840 693 D CB 0.434 41.280 40.800 0.077 0.000 0.972 693 D HN 0.807 nan 8.370 nan 0.000 0.482 694 E N 0.451 120.657 120.200 0.010 0.000 2.241 694 E HA 0.221 4.574 4.350 0.006 0.000 0.263 694 E C -0.922 175.692 176.600 0.024 0.000 0.882 694 E CA -0.393 56.015 56.400 0.014 0.000 0.769 694 E CB 2.250 31.955 29.700 0.008 0.000 1.185 694 E HN -0.044 nan 8.360 nan 0.000 0.415 695 E N 1.581 121.799 120.200 0.029 0.000 2.266 695 E HA 0.401 4.754 4.350 0.006 0.000 0.277 695 E C -0.609 176.019 176.600 0.047 0.000 1.018 695 E CA -0.793 55.627 56.400 0.034 0.000 0.840 695 E CB 1.695 31.411 29.700 0.027 0.000 1.082 695 E HN 0.266 nan 8.360 nan 0.000 0.395 696 V N 0.951 120.898 119.914 0.054 0.000 2.482 696 V HA 0.366 4.490 4.120 0.006 0.000 0.295 696 V C 0.489 176.608 176.094 0.041 0.000 1.026 696 V CA -0.984 61.352 62.300 0.060 0.000 0.856 696 V CB 1.567 33.444 31.823 0.090 0.000 1.001 696 V HN 0.558 nan 8.190 nan 0.000 0.424 697 R N 4.147 124.665 120.500 0.029 0.000 2.189 697 R HA 0.129 4.473 4.340 0.006 0.000 0.218 697 R C 0.489 176.794 176.300 0.009 0.000 1.074 697 R CA 1.861 57.971 56.100 0.017 0.000 0.991 697 R CB -0.346 29.960 30.300 0.010 0.000 0.883 697 R HN 1.045 nan 8.270 nan 0.000 0.457 698 N N -4.383 114.322 118.700 0.008 0.000 3.020 698 N HA 0.049 4.793 4.740 0.006 0.000 0.248 698 N C 0.193 175.694 175.510 -0.015 0.000 1.480 698 N CA -0.156 52.889 53.050 -0.009 0.000 0.874 698 N CB 0.451 38.928 38.487 -0.016 0.000 1.433 698 N HN -0.125 nan 8.380 nan 0.000 0.530 699 T N -3.272 111.256 114.554 -0.044 0.000 2.833 699 T HA -0.185 4.169 4.350 0.006 0.000 0.269 699 T C 1.682 176.349 174.700 -0.055 0.000 1.054 699 T CA 1.792 63.848 62.100 -0.074 0.000 1.135 699 T CB -0.751 68.044 68.868 -0.122 0.000 0.869 699 T HN 0.632 nan 8.240 nan 0.000 0.466 700 S N 1.365 117.043 115.700 -0.037 0.000 2.414 700 S HA 0.100 4.573 4.470 0.006 0.000 0.227 700 S C 2.104 176.719 174.600 0.026 0.000 1.022 700 S CA 0.364 58.553 58.200 -0.018 0.000 0.958 700 S CB -0.781 62.403 63.200 -0.027 0.000 0.797 700 S HN 0.548 nan 8.310 nan 0.000 0.493 701 L N 1.219 122.461 121.223 0.031 0.000 2.083 701 L HA -0.014 4.329 4.340 0.006 0.000 0.209 701 L C 3.193 180.132 176.870 0.115 0.000 1.083 701 L CA 1.130 56.020 54.840 0.084 0.000 0.752 701 L CB -0.819 41.277 42.059 0.062 0.000 0.899 701 L HN 0.494 nan 8.230 nan 0.000 0.433 702 A N 0.159 123.022 122.820 0.073 0.000 1.877 702 A HA -0.189 4.135 4.320 0.006 0.000 0.216 702 A C 2.554 180.173 177.584 0.059 0.000 1.186 702 A CA 1.780 53.870 52.037 0.089 0.000 0.620 702 A CB -0.743 18.268 19.000 0.018 0.000 0.822 702 A HN 0.391 nan 8.150 nan 0.000 0.443 703 A N -1.240 121.585 122.820 0.007 0.000 1.902 703 A HA -0.238 4.086 4.320 0.006 0.000 0.217 703 A C 2.130 179.753 177.584 0.064 0.000 1.181 703 A CA 1.790 53.830 52.037 0.005 0.000 0.623 703 A CB -1.018 17.971 19.000 -0.018 0.000 0.818 703 A HN 0.793 nan 8.150 nan 0.000 0.443 704 H N -0.438 118.635 119.070 0.005 0.000 2.353 704 H HA -0.075 4.485 4.556 0.005 0.000 0.300 704 H C 2.028 177.375 175.328 0.031 0.000 1.090 704 H CA 1.608 57.664 56.048 0.014 0.000 1.327 704 H CB -0.176 29.591 29.762 0.009 0.000 1.383 704 H HN 0.411 nan 8.280 nan 0.000 0.508 705 L N 0.758 121.967 121.223 -0.023 0.000 2.042 705 L HA -0.207 4.137 4.340 0.006 0.000 0.210 705 L C 2.622 179.479 176.870 -0.022 0.000 1.076 705 L CA 1.327 56.138 54.840 -0.049 0.000 0.749 705 L CB -0.397 41.704 42.059 0.070 0.000 0.893 705 L HN 0.335 nan 8.230 nan 0.000 0.432 706 I N -0.400 120.199 120.570 0.049 0.000 2.248 706 I HA -0.391 3.783 4.170 0.006 0.000 0.248 706 I C 2.578 178.694 176.117 -0.002 0.000 1.107 706 I CA 1.454 62.790 61.300 0.060 0.000 1.373 706 I CB -0.233 37.813 38.000 0.076 0.000 1.055 706 I HN 0.425 nan 8.210 nan 0.000 0.418 707 Q N -0.103 119.672 119.800 -0.043 0.000 2.079 707 Q HA -0.184 4.160 4.340 0.006 0.000 0.200 707 Q C 2.297 178.240 176.000 -0.095 0.000 0.974 707 Q CA 2.247 58.015 55.803 -0.058 0.000 0.840 707 Q CB -0.245 28.465 28.738 -0.048 0.000 0.898 707 Q HN 0.644 nan 8.270 nan 0.000 0.430 708 T N -3.731 110.712 114.554 -0.185 0.000 3.014 708 T HA 0.170 4.523 4.350 0.006 0.000 0.263 708 T C 1.627 176.275 174.700 -0.087 0.000 1.078 708 T CA 0.840 62.841 62.100 -0.164 0.000 1.135 708 T CB 0.190 68.894 68.868 -0.274 0.000 0.895 708 T HN 0.486 nan 8.240 nan 0.000 0.480 709 G N 0.413 109.172 108.800 -0.068 0.000 2.396 709 G HA2 -0.256 3.708 3.960 0.006 0.000 0.242 709 G HA3 -0.256 3.708 3.960 0.006 0.000 0.242 709 G C 0.340 175.221 174.900 -0.032 0.000 1.069 709 G CA 0.635 45.716 45.100 -0.032 0.000 0.633 709 G HN 0.982 nan 8.290 nan 0.000 0.517 710 T N -0.630 113.900 114.554 -0.042 0.000 2.841 710 T HA 0.612 4.966 4.350 0.006 0.000 0.296 710 T C -1.007 173.674 174.700 -0.031 0.000 1.166 710 T CA 0.010 62.092 62.100 -0.030 0.000 1.007 710 T CB 1.378 70.233 68.868 -0.022 0.000 1.253 710 T HN 1.048 nan 8.240 nan 0.000 0.511 711 L N 3.931 125.145 121.223 -0.015 0.000 2.410 711 L HA 0.460 4.804 4.340 0.006 0.000 0.273 711 L C -2.144 174.729 176.870 0.005 0.000 1.144 711 L CA -0.951 53.889 54.840 0.001 0.000 0.863 711 L CB 0.034 42.099 42.059 0.010 0.000 1.140 711 L HN 0.478 nan 8.230 nan 0.000 0.463 712 P HA 0.084 nan 4.420 nan 0.000 0.267 712 P C -1.194 176.119 177.300 0.021 0.000 1.201 712 P CA -0.172 62.943 63.100 0.025 0.000 0.775 712 P CB 0.543 32.276 31.700 0.055 0.000 0.854 713 V N 3.196 123.119 119.914 0.016 0.000 2.513 713 V HA 0.224 4.348 4.120 0.006 0.000 0.299 713 V C 0.066 176.168 176.094 0.012 0.000 1.035 713 V CA -0.444 61.863 62.300 0.011 0.000 0.889 713 V CB 1.452 33.279 31.823 0.006 0.000 0.988 713 V HN 0.453 nan 8.190 nan 0.000 0.440 714 Q N 4.406 124.212 119.800 0.011 0.000 2.340 714 Q HA 0.492 4.836 4.340 0.006 0.000 0.259 714 Q C -0.453 175.551 176.000 0.006 0.000 0.964 714 Q CA -0.417 55.392 55.803 0.009 0.000 0.900 714 Q CB 2.191 30.935 28.738 0.009 0.000 1.228 714 Q HN 0.535 nan 8.270 nan 0.000 0.449 715 R N 1.893 122.396 120.500 0.005 0.000 2.360 715 R HA 0.625 4.968 4.340 0.006 0.000 0.318 715 R C -1.133 175.169 176.300 0.003 0.000 0.950 715 R CA -0.034 56.068 56.100 0.004 0.000 0.837 715 R CB 1.047 31.349 30.300 0.003 0.000 1.165 715 R HN 0.717 nan 8.270 nan 0.000 0.458 716 A N 0.000 122.822 122.820 0.003 0.000 2.254 716 A HA 0.000 4.324 4.320 0.006 0.000 0.244 716 A CA 0.000 52.038 52.037 0.002 0.000 0.836 716 A CB 0.000 19.001 19.000 0.002 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486