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 3dmn_1_A DATA FIRST_RESID 596 DATA SEQUENCE ASYRSTQQIT DFTKEILVNX XXXXXXXRQG DLPNVVVTPN FEAGVDQVVD DATA SEQUENCE QLAXNDSERD TTAIIGKSLA ECEALTKALK ARGEQVTLIQ TENXRLAPGV DATA SEQUENCE IVVPSFLAKG LEFDAVIVWN ANQENYQRED ERQLLYTICS RAXHELTLVA DATA SEQUENCE VGSLSPLLAR VNHALYTLNE 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 596 A HA 0.000 nan 4.320 nan 0.000 0.244 596 A C 0.000 177.602 177.584 0.031 0.000 1.274 596 A CA 0.000 52.070 52.037 0.055 0.000 0.836 596 A CB 0.000 19.021 19.000 0.035 0.000 0.831 597 S N -0.562 115.140 115.700 0.003 0.000 2.439 597 S HA 0.224 4.694 4.470 0.000 0.000 0.224 597 S C 0.389 174.904 174.600 -0.142 0.000 1.029 597 S CA 0.255 58.394 58.200 -0.102 0.000 0.946 597 S CB -0.259 62.819 63.200 -0.204 0.000 0.797 597 S HN 0.522 nan 8.310 nan 0.000 0.504 598 Y N 2.010 122.295 120.300 -0.025 0.000 2.346 598 Y HA 0.434 4.984 4.550 0.000 0.000 0.330 598 Y C 0.728 176.610 175.900 -0.030 0.000 1.178 598 Y CA 0.002 58.082 58.100 -0.034 0.000 1.331 598 Y CB 0.451 38.871 38.460 -0.066 0.000 1.253 598 Y HN -0.050 nan 8.280 nan 0.000 0.529 599 R N 0.926 121.505 120.500 0.132 0.000 2.686 599 R HA 0.492 4.832 4.340 0.000 0.000 0.283 599 R C -0.677 175.656 176.300 0.056 0.000 0.978 599 R CA -0.616 55.529 56.100 0.076 0.000 0.897 599 R CB 1.862 32.196 30.300 0.056 0.000 1.192 599 R HN 0.633 nan 8.270 nan 0.000 0.457 600 S N 0.329 116.043 115.700 0.025 0.000 2.655 600 S HA 0.173 4.643 4.470 0.000 0.000 0.265 600 S C 0.153 174.785 174.600 0.053 0.000 1.240 600 S CA -0.701 57.499 58.200 0.001 0.000 0.986 600 S CB 0.864 64.056 63.200 -0.013 0.000 0.985 600 S HN 0.692 nan 8.310 nan 0.000 0.562 601 T N -0.671 113.926 114.554 0.071 0.000 2.855 601 T HA 0.080 4.430 4.350 0.000 0.000 0.314 601 T C 1.082 175.825 174.700 0.072 0.000 1.077 601 T CA -0.268 61.885 62.100 0.089 0.000 1.095 601 T CB 0.273 69.199 68.868 0.096 0.000 0.987 601 T HN 0.664 nan 8.240 nan 0.000 0.546 602 Q N 0.441 120.282 119.800 0.069 0.000 2.152 602 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 602 Q C 2.181 178.230 176.000 0.082 0.000 0.985 602 Q CA 1.827 57.672 55.803 0.069 0.000 0.863 602 Q CB -0.183 28.590 28.738 0.059 0.000 0.904 602 Q HN 0.803 nan 8.270 nan 0.000 0.422 603 Q N 0.305 120.151 119.800 0.077 0.000 2.050 603 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 603 Q C 1.938 178.007 176.000 0.114 0.000 0.980 603 Q CA 1.730 57.586 55.803 0.087 0.000 0.840 603 Q CB -0.128 28.644 28.738 0.057 0.000 0.898 603 Q HN 0.469 nan 8.270 nan 0.000 0.424 604 I N -0.321 120.300 120.570 0.085 0.000 2.252 604 I HA -0.261 3.909 4.170 0.000 0.000 0.245 604 I C 1.926 178.131 176.117 0.146 0.000 1.102 604 I CA 1.241 62.600 61.300 0.097 0.000 1.385 604 I CB -0.381 37.639 38.000 0.034 0.000 1.064 604 I HN 0.221 nan 8.210 nan 0.000 0.414 605 T N 0.198 114.818 114.554 0.109 0.000 2.684 605 T HA -0.196 4.154 4.350 0.000 0.000 0.267 605 T C 1.505 176.288 174.700 0.139 0.000 1.036 605 T CA 1.717 63.883 62.100 0.110 0.000 1.148 605 T CB -0.286 68.634 68.868 0.087 0.000 0.863 605 T HN 0.291 nan 8.240 nan 0.000 0.436 606 D N 0.220 120.706 120.400 0.143 0.000 2.117 606 D HA -0.005 4.635 4.640 0.000 0.000 0.198 606 D C 1.677 178.083 176.300 0.177 0.000 0.982 606 D CA 0.573 54.658 54.000 0.141 0.000 0.828 606 D CB -0.476 40.402 40.800 0.130 0.000 0.967 606 D HN 0.349 nan 8.370 nan 0.000 0.464 607 F N 1.675 121.669 119.950 0.074 0.000 2.069 607 F HA -0.253 4.274 4.527 0.000 0.000 0.298 607 F C 2.486 178.322 175.800 0.060 0.000 1.113 607 F CA 2.396 60.439 58.000 0.072 0.000 1.214 607 F CB -0.640 38.393 39.000 0.055 0.000 0.978 607 F HN 0.004 nan 8.300 nan 0.000 0.474 608 T N -0.803 113.858 114.554 0.178 0.000 2.821 608 T HA -0.228 4.122 4.350 0.000 0.000 0.267 608 T C 1.966 176.779 174.700 0.188 0.000 1.046 608 T CA 1.374 63.532 62.100 0.096 0.000 1.139 608 T CB -0.809 68.105 68.868 0.077 0.000 0.871 608 T HN 0.577 nan 8.240 nan 0.000 0.454 609 K N 1.525 122.028 120.400 0.171 0.000 2.152 609 K HA -0.121 4.200 4.320 0.000 0.000 0.206 609 K C 1.913 178.509 176.600 -0.007 0.000 1.048 609 K CA 1.614 57.975 56.287 0.124 0.000 0.933 609 K CB -0.309 32.243 32.500 0.087 0.000 0.721 609 K HN 0.428 nan 8.250 nan 0.000 0.447 610 E N 0.662 120.828 120.200 -0.057 0.000 2.481 610 E HA 0.030 4.380 4.350 0.000 0.000 0.195 610 E C 1.792 178.308 176.600 -0.139 0.000 1.047 610 E CA 0.221 56.564 56.400 -0.096 0.000 0.867 610 E CB -0.018 29.626 29.700 -0.093 0.000 0.858 610 E HN 0.445 nan 8.360 nan 0.000 0.513 611 I N 0.969 121.450 120.570 -0.148 0.000 2.439 611 I HA -0.130 4.040 4.170 0.000 0.000 0.251 611 I C 1.094 177.155 176.117 -0.094 0.000 1.139 611 I CA 0.574 61.797 61.300 -0.128 0.000 1.438 611 I CB 0.035 37.996 38.000 -0.066 0.000 1.085 611 I HN 0.007 nan 8.210 nan 0.000 0.427 612 L N 1.778 122.918 121.223 -0.138 0.000 2.371 612 L HA 0.221 4.561 4.340 0.000 0.000 0.272 612 L C -0.101 176.697 176.870 -0.119 0.000 1.124 612 L CA -0.563 54.169 54.840 -0.180 0.000 0.816 612 L CB 1.171 43.028 42.059 -0.337 0.000 1.129 612 L HN -0.062 nan 8.230 nan 0.000 0.448 613 V N 0.046 119.904 119.914 -0.093 0.000 2.294 613 V HA 0.416 4.536 4.120 0.000 0.000 0.272 613 V C -0.166 175.887 176.094 -0.069 0.000 1.027 613 V CA -0.633 61.627 62.300 -0.067 0.000 0.823 613 V CB 0.380 32.176 31.823 -0.045 0.000 1.030 613 V HN 0.766 nan 8.190 nan 0.000 0.457 624 Q N 0.879 120.709 119.800 0.051 0.000 2.309 624 Q HA 0.870 5.210 4.340 0.000 0.000 0.264 624 Q C 0.182 176.209 176.000 0.045 0.000 1.008 624 Q CA -0.141 55.689 55.803 0.044 0.000 0.853 624 Q CB 2.345 31.100 28.738 0.029 0.000 1.314 624 Q HN 1.118 nan 8.270 nan 0.000 0.448 625 G N 0.926 109.754 108.800 0.047 0.000 2.782 625 G HA2 0.356 4.316 3.960 0.000 0.000 0.304 625 G HA3 0.356 4.316 3.960 0.000 0.000 0.304 625 G C -1.242 173.675 174.900 0.028 0.000 1.315 625 G CA -0.653 44.472 45.100 0.042 0.000 0.791 625 G HN 0.391 nan 8.290 nan 0.000 0.519 626 D N 0.381 120.793 120.400 0.020 0.000 2.399 626 D HA 0.249 4.889 4.640 0.000 0.000 0.241 626 D C 0.788 177.087 176.300 -0.002 0.000 1.133 626 D CA 0.139 54.142 54.000 0.005 0.000 0.890 626 D CB 1.151 41.948 40.800 -0.004 0.000 1.201 626 D HN 0.201 nan 8.370 nan 0.000 0.432 627 L N 3.046 124.267 121.223 -0.004 0.000 2.525 627 L HA 0.083 4.423 4.340 0.000 0.000 0.278 627 L C -1.846 174.984 176.870 -0.066 0.000 1.218 627 L CA -1.336 53.498 54.840 -0.011 0.000 0.878 627 L CB -0.156 41.908 42.059 0.008 0.000 1.127 627 L HN 0.130 nan 8.230 nan 0.000 0.492 628 P HA -0.035 nan 4.420 nan 0.000 0.265 628 P C -1.279 175.897 177.300 -0.206 0.000 1.187 628 P CA 0.046 62.961 63.100 -0.310 0.000 0.766 628 P CB 0.194 31.413 31.700 -0.803 0.000 0.820 629 N N 0.686 119.288 118.700 -0.163 0.000 2.408 629 N HA 0.469 5.209 4.740 0.000 0.000 0.280 629 N C -1.306 174.152 175.510 -0.087 0.000 1.002 629 N CA -0.924 52.081 53.050 -0.075 0.000 0.907 629 N CB 1.058 39.518 38.487 -0.045 0.000 1.161 629 N HN -0.058 nan 8.380 nan 0.000 0.488 630 V N 2.469 122.375 119.914 -0.013 0.000 2.435 630 V HA 0.467 4.587 4.120 0.000 0.000 0.290 630 V C -0.317 175.780 176.094 0.005 0.000 1.030 630 V CA -0.705 61.579 62.300 -0.026 0.000 0.881 630 V CB 1.516 33.334 31.823 -0.009 0.000 0.983 630 V HN 0.584 nan 8.190 nan 0.000 0.445 631 V N 5.245 125.149 119.914 -0.017 0.000 2.525 631 V HA 0.457 4.577 4.120 0.000 0.000 0.299 631 V C -0.380 175.703 176.094 -0.018 0.000 1.034 631 V CA -0.636 61.660 62.300 -0.008 0.000 0.863 631 V CB 2.018 33.837 31.823 -0.006 0.000 0.999 631 V HN 0.579 nan 8.190 nan 0.000 0.423 632 V N 4.385 124.294 119.914 -0.009 0.000 2.394 632 V HA 0.667 4.787 4.120 0.000 0.000 0.282 632 V C 0.435 176.522 176.094 -0.010 0.000 1.031 632 V CA -0.194 62.096 62.300 -0.017 0.000 0.881 632 V CB 1.896 33.715 31.823 -0.007 0.000 0.982 632 V HN 1.052 nan 8.190 nan 0.000 0.451 633 T N 2.746 117.290 114.554 -0.017 0.000 2.908 633 T HA 0.540 4.890 4.350 0.000 0.000 0.290 633 T C -1.906 172.797 174.700 0.005 0.000 1.034 633 T CA -2.029 60.070 62.100 -0.002 0.000 1.010 633 T CB 2.457 71.327 68.868 0.003 0.000 1.068 633 T HN 0.422 nan 8.240 nan 0.000 0.481 634 P HA 0.092 nan 4.420 nan 0.000 0.231 634 P C -0.284 177.042 177.300 0.044 0.000 1.168 634 P CA 0.526 63.642 63.100 0.027 0.000 0.779 634 P CB -0.115 31.601 31.700 0.028 0.000 0.844 635 N N -2.847 115.892 118.700 0.064 0.000 3.116 635 N HA 0.082 4.822 4.740 0.000 0.000 0.244 635 N C 0.105 175.719 175.510 0.173 0.000 1.485 635 N CA -0.898 52.222 53.050 0.116 0.000 0.884 635 N CB -0.389 38.167 38.487 0.115 0.000 1.415 635 N HN -0.308 nan 8.380 nan 0.000 0.524 636 F N 0.648 120.656 119.950 0.096 0.000 2.095 636 F HA -0.051 4.476 4.527 0.000 0.000 0.298 636 F C 1.854 177.770 175.800 0.193 0.000 1.104 636 F CA 1.757 59.867 58.000 0.184 0.000 1.232 636 F CB 0.056 39.157 39.000 0.168 0.000 0.987 636 F HN 0.490 nan 8.300 nan 0.000 0.475 637 E N 0.591 120.933 120.200 0.237 0.000 2.110 637 E HA -0.175 4.175 4.350 0.000 0.000 0.193 637 E C 2.402 179.007 176.600 0.009 0.000 0.988 637 E CA 1.128 57.583 56.400 0.092 0.000 0.804 637 E CB -0.834 28.955 29.700 0.148 0.000 0.745 637 E HN 0.521 nan 8.360 nan 0.000 0.458 638 A N 1.099 123.944 122.820 0.042 0.000 1.930 638 A HA -0.039 4.281 4.320 0.000 0.000 0.217 638 A C 2.473 180.069 177.584 0.020 0.000 1.175 638 A CA 1.711 53.763 52.037 0.024 0.000 0.627 638 A CB -0.951 18.069 19.000 0.033 0.000 0.815 638 A HN 0.326 nan 8.150 nan 0.000 0.443 639 G N -0.398 108.426 108.800 0.040 0.000 2.418 639 G HA2 -0.140 3.821 3.960 0.000 0.000 0.217 639 G HA3 -0.140 3.821 3.960 0.000 0.000 0.217 639 G C 1.501 176.484 174.900 0.139 0.000 1.158 639 G CA 1.281 46.462 45.100 0.134 0.000 0.771 639 G HN 0.313 nan 8.290 nan 0.000 0.545 640 V N 1.360 121.214 119.914 -0.101 0.000 2.343 640 V HA -0.155 3.965 4.120 0.000 0.000 0.247 640 V C 2.580 178.599 176.094 -0.126 0.000 1.051 640 V CA 2.102 64.241 62.300 -0.267 0.000 1.036 640 V CB -0.458 31.120 31.823 -0.408 0.000 0.654 640 V HN 0.257 nan 8.190 nan 0.000 0.451 641 D N -0.308 120.050 120.400 -0.069 0.000 2.116 641 D HA -0.187 4.453 4.640 0.000 0.000 0.193 641 D C 2.360 178.644 176.300 -0.027 0.000 0.998 641 D CA 1.224 55.201 54.000 -0.039 0.000 0.836 641 D CB -0.252 40.538 40.800 -0.017 0.000 0.951 641 D HN 0.395 nan 8.370 nan 0.000 0.449 642 Q N 0.174 119.971 119.800 -0.004 0.000 2.119 642 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 642 Q C 2.541 178.541 176.000 -0.000 0.000 0.972 642 Q CA 0.452 56.259 55.803 0.007 0.000 0.847 642 Q CB -0.417 28.337 28.738 0.027 0.000 0.903 642 Q HN 0.252 nan 8.270 nan 0.000 0.433 643 V N 0.484 120.396 119.914 -0.003 0.000 2.295 643 V HA -0.215 3.905 4.120 0.000 0.000 0.246 643 V C 2.515 178.569 176.094 -0.066 0.000 1.049 643 V CA 1.391 63.667 62.300 -0.039 0.000 1.024 643 V CB -0.694 31.059 31.823 -0.116 0.000 0.648 643 V HN 0.091 nan 8.190 nan 0.000 0.447 644 V N 0.348 120.216 119.914 -0.076 0.000 2.287 644 V HA -0.286 3.834 4.120 0.000 0.000 0.248 644 V C 2.289 178.356 176.094 -0.046 0.000 1.053 644 V CA 2.348 64.608 62.300 -0.067 0.000 1.027 644 V CB -0.721 31.064 31.823 -0.064 0.000 0.646 644 V HN 0.567 nan 8.190 nan 0.000 0.447 645 D N -0.741 119.638 120.400 -0.035 0.000 2.117 645 D HA -0.181 4.459 4.640 0.000 0.000 0.197 645 D C 2.186 178.470 176.300 -0.025 0.000 0.987 645 D CA 1.310 55.294 54.000 -0.026 0.000 0.829 645 D CB -0.272 40.517 40.800 -0.019 0.000 0.961 645 D HN 0.415 nan 8.370 nan 0.000 0.460 646 Q N 0.294 120.079 119.800 -0.026 0.000 2.124 646 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 646 Q C 2.147 178.128 176.000 -0.032 0.000 0.977 646 Q CA 0.898 56.686 55.803 -0.026 0.000 0.850 646 Q CB -0.307 28.417 28.738 -0.023 0.000 0.901 646 Q HN 0.288 nan 8.270 nan 0.000 0.429 647 L N -0.072 121.127 121.223 -0.040 0.000 2.046 647 L HA -0.056 4.285 4.340 0.000 0.000 0.208 647 L C 1.319 178.168 176.870 -0.034 0.000 1.077 647 L CA 0.423 55.237 54.840 -0.044 0.000 0.747 647 L CB -0.775 41.249 42.059 -0.057 0.000 0.896 647 L HN 0.215 nan 8.230 nan 0.000 0.432 651 D N 1.194 121.586 120.400 -0.015 0.000 2.133 651 D HA -0.108 4.532 4.640 0.000 0.000 0.195 651 D C 1.800 178.094 176.300 -0.010 0.000 0.997 651 D CA 1.912 55.904 54.000 -0.013 0.000 0.840 651 D CB -0.305 40.485 40.800 -0.017 0.000 0.947 651 D HN 0.429 nan 8.370 nan 0.000 0.452 652 S N 0.010 115.703 115.700 -0.011 0.000 2.447 652 S HA -0.101 4.369 4.470 0.000 0.000 0.233 652 S C 1.390 175.985 174.600 -0.008 0.000 1.006 652 S CA 0.690 58.884 58.200 -0.010 0.000 0.957 652 S CB -0.142 63.051 63.200 -0.011 0.000 0.773 652 S HN 0.270 nan 8.310 nan 0.000 0.507 653 E N 0.709 120.905 120.200 -0.008 0.000 2.476 653 E HA 0.223 4.573 4.350 0.000 0.000 0.196 653 E C -0.210 176.387 176.600 -0.006 0.000 1.029 653 E CA -0.282 56.113 56.400 -0.007 0.000 0.896 653 E CB 0.086 29.782 29.700 -0.006 0.000 1.012 653 E HN 0.484 nan 8.360 nan 0.000 0.475 654 R N 1.440 121.938 120.500 -0.003 0.000 3.656 654 R HA -0.102 4.238 4.340 0.000 0.000 0.297 654 R C -0.792 175.513 176.300 0.008 0.000 1.166 654 R CA 0.493 56.593 56.100 -0.000 0.000 0.799 654 R CB -1.726 28.572 30.300 -0.003 0.000 1.285 654 R HN 0.139 nan 8.270 nan 0.000 0.477 655 D N 0.374 120.781 120.400 0.012 0.000 2.329 655 D HA 0.201 4.841 4.640 0.000 0.000 0.246 655 D C 0.386 176.702 176.300 0.027 0.000 1.111 655 D CA 0.219 54.237 54.000 0.029 0.000 0.941 655 D CB 0.963 41.780 40.800 0.028 0.000 1.169 655 D HN -0.065 nan 8.370 nan 0.000 0.441 656 T N 1.181 115.762 114.554 0.046 0.000 2.756 656 T HA 0.388 4.738 4.350 0.000 0.000 0.290 656 T C -0.122 174.596 174.700 0.030 0.000 0.985 656 T CA -0.543 61.580 62.100 0.038 0.000 0.955 656 T CB 0.836 69.741 68.868 0.062 0.000 0.930 656 T HN 0.124 nan 8.240 nan 0.000 0.451 657 T N 3.001 117.542 114.554 -0.021 0.000 2.829 657 T HA 0.682 5.032 4.350 0.000 0.000 0.282 657 T C -0.036 174.555 174.700 -0.181 0.000 0.990 657 T CA -0.661 61.395 62.100 -0.075 0.000 1.028 657 T CB 1.339 70.164 68.868 -0.072 0.000 0.951 657 T HN 0.691 nan 8.240 nan 0.000 0.460 658 A N 3.325 125.934 122.820 -0.352 0.000 2.330 658 A HA 0.782 5.102 4.320 0.000 0.000 0.327 658 A C -0.335 177.008 177.584 -0.401 0.000 1.155 658 A CA -0.808 50.874 52.037 -0.593 0.000 0.803 658 A CB 0.413 18.500 19.000 -1.523 0.000 1.208 658 A HN 0.880 nan 8.150 nan 0.000 0.477 659 I N 2.986 123.378 120.570 -0.297 0.000 2.321 659 I HA 0.296 4.467 4.170 0.000 0.000 0.291 659 I C -0.620 175.401 176.117 -0.160 0.000 0.998 659 I CA -0.078 61.116 61.300 -0.177 0.000 1.227 659 I CB 1.144 39.059 38.000 -0.142 0.000 1.368 659 I HN 0.468 nan 8.210 nan 0.000 0.466 660 I N 5.789 126.307 120.570 -0.087 0.000 2.330 660 I HA 0.427 4.597 4.170 0.000 0.000 0.289 660 I C 0.692 176.856 176.117 0.080 0.000 1.001 660 I CA -0.287 60.988 61.300 -0.041 0.000 1.193 660 I CB 1.450 39.431 38.000 -0.032 0.000 1.345 660 I HN 0.606 nan 8.210 nan 0.000 0.461 661 G N 4.152 113.004 108.800 0.087 0.000 2.434 661 G HA2 0.287 4.247 3.960 0.000 0.000 0.330 661 G HA3 0.287 4.247 3.960 0.000 0.000 0.330 661 G C 0.418 175.401 174.900 0.138 0.000 1.155 661 G CA -0.524 44.703 45.100 0.211 0.000 0.917 661 G HN 0.695 nan 8.290 nan 0.000 0.493 662 K N -0.568 119.938 120.400 0.177 0.000 2.025 662 K HA -0.006 4.314 4.320 0.000 0.000 0.207 662 K C 1.223 177.895 176.600 0.120 0.000 1.049 662 K CA 1.468 57.838 56.287 0.138 0.000 0.933 662 K CB -0.094 32.420 32.500 0.023 0.000 0.714 662 K HN 0.544 nan 8.250 nan 0.000 0.438 663 S N -1.011 114.767 115.700 0.130 0.000 2.634 663 S HA 0.190 4.660 4.470 0.000 0.000 0.296 663 S C 0.656 175.361 174.600 0.175 0.000 1.104 663 S CA -0.961 57.361 58.200 0.203 0.000 0.920 663 S CB 1.465 64.756 63.200 0.152 0.000 1.111 663 S HN 0.143 nan 8.310 nan 0.000 0.493 664 L N 1.672 123.062 121.223 0.278 0.000 2.042 664 L HA 0.077 4.417 4.340 0.000 0.000 0.210 664 L C 2.609 179.553 176.870 0.122 0.000 1.076 664 L CA 2.662 57.616 54.840 0.191 0.000 0.749 664 L CB -1.393 40.824 42.059 0.263 0.000 0.893 664 L HN 0.970 nan 8.230 nan 0.000 0.432 665 A N -0.845 122.046 122.820 0.118 0.000 1.902 665 A HA -0.234 4.086 4.320 0.000 0.000 0.217 665 A C 2.171 179.817 177.584 0.104 0.000 1.181 665 A CA 1.901 53.989 52.037 0.086 0.000 0.623 665 A CB -0.646 18.395 19.000 0.068 0.000 0.818 665 A HN 0.632 nan 8.150 nan 0.000 0.443 666 E N -0.889 119.397 120.200 0.143 0.000 2.072 666 E HA -0.164 4.186 4.350 0.000 0.000 0.191 666 E C 2.076 178.809 176.600 0.222 0.000 0.985 666 E CA 1.180 57.722 56.400 0.238 0.000 0.801 666 E CB -0.364 29.503 29.700 0.279 0.000 0.750 666 E HN 0.681 nan 8.360 nan 0.000 0.452 667 C N 1.157 120.538 119.300 0.134 0.000 2.429 667 C HA -0.110 4.350 4.460 0.000 0.000 0.277 667 C C 2.446 177.436 174.990 0.001 0.000 1.262 667 C CA 0.670 59.708 59.018 0.035 0.000 1.733 667 C CB -0.752 26.987 27.740 -0.002 0.000 2.010 667 C HN 0.459 nan 8.230 nan 0.000 0.483 668 E N 0.866 121.086 120.200 0.032 0.000 2.077 668 E HA -0.162 4.188 4.350 0.000 0.000 0.193 668 E C 2.378 178.990 176.600 0.019 0.000 0.989 668 E CA 1.364 57.775 56.400 0.018 0.000 0.800 668 E CB -0.252 29.465 29.700 0.029 0.000 0.746 668 E HN 0.671 nan 8.360 nan 0.000 0.452 669 A N 1.081 123.935 122.820 0.056 0.000 1.902 669 A HA -0.165 4.155 4.320 0.000 0.000 0.217 669 A C 2.152 179.827 177.584 0.151 0.000 1.181 669 A CA 1.051 53.135 52.037 0.078 0.000 0.623 669 A CB -0.489 18.564 19.000 0.088 0.000 0.818 669 A HN 0.232 nan 8.150 nan 0.000 0.443 670 L N -0.361 120.883 121.223 0.035 0.000 2.056 670 L HA -0.080 4.260 4.340 0.000 0.000 0.207 670 L C 2.428 179.174 176.870 -0.207 0.000 1.078 670 L CA 2.764 57.441 54.840 -0.272 0.000 0.749 670 L CB -1.075 40.501 42.059 -0.805 0.000 0.901 670 L HN 0.351 nan 8.230 nan 0.000 0.433 671 T N -0.197 114.275 114.554 -0.136 0.000 2.684 671 T HA -0.262 4.088 4.350 0.000 0.000 0.267 671 T C 1.867 176.529 174.700 -0.064 0.000 1.036 671 T CA 1.899 63.935 62.100 -0.106 0.000 1.148 671 T CB -0.249 68.575 68.868 -0.074 0.000 0.863 671 T HN 0.364 nan 8.240 nan 0.000 0.436 672 K N 1.019 121.404 120.400 -0.026 0.000 2.063 672 K HA -0.099 4.221 4.320 0.000 0.000 0.208 672 K C 2.471 179.074 176.600 0.004 0.000 1.048 672 K CA 1.406 57.689 56.287 -0.006 0.000 0.928 672 K CB -0.343 32.161 32.500 0.007 0.000 0.713 672 K HN 0.286 nan 8.250 nan 0.000 0.442 673 A N 1.222 124.064 122.820 0.036 0.000 1.898 673 A HA -0.097 4.223 4.320 0.000 0.000 0.216 673 A C 2.136 179.691 177.584 -0.049 0.000 1.181 673 A CA 1.231 53.298 52.037 0.050 0.000 0.620 673 A CB -0.536 18.553 19.000 0.148 0.000 0.819 673 A HN 0.337 nan 8.150 nan 0.000 0.442 674 L N -0.795 120.361 121.223 -0.111 0.000 2.093 674 L HA -0.164 4.176 4.340 0.000 0.000 0.208 674 L C 2.530 179.352 176.870 -0.079 0.000 1.085 674 L CA 1.411 56.175 54.840 -0.127 0.000 0.755 674 L CB -0.367 41.591 42.059 -0.169 0.000 0.904 674 L HN 0.359 nan 8.230 nan 0.000 0.435 675 K N 0.175 120.538 120.400 -0.061 0.000 2.097 675 K HA -0.117 4.204 4.320 0.000 0.000 0.206 675 K C 1.988 178.569 176.600 -0.031 0.000 1.049 675 K CA 1.312 57.574 56.287 -0.043 0.000 0.933 675 K CB -0.207 32.273 32.500 -0.034 0.000 0.717 675 K HN 0.260 nan 8.250 nan 0.000 0.442 676 A N 1.108 123.914 122.820 -0.023 0.000 2.239 676 A HA -0.049 4.271 4.320 0.000 0.000 0.209 676 A C 1.342 178.916 177.584 -0.018 0.000 1.171 676 A CA 0.780 52.809 52.037 -0.012 0.000 0.768 676 A CB 0.002 19.004 19.000 0.004 0.000 0.790 676 A HN 0.082 nan 8.150 nan 0.000 0.478 677 R N -1.143 119.338 120.500 -0.033 0.000 2.393 677 R HA 0.221 4.561 4.340 0.000 0.000 0.244 677 R C 1.153 177.432 176.300 -0.035 0.000 0.920 677 R CA 0.386 56.464 56.100 -0.036 0.000 1.076 677 R CB -0.645 29.622 30.300 -0.055 0.000 1.119 677 R HN 0.745 nan 8.270 nan 0.000 0.524 678 G N 1.161 109.942 108.800 -0.032 0.000 2.143 678 G HA2 -0.240 3.720 3.960 0.000 0.000 0.249 678 G HA3 -0.240 3.720 3.960 0.000 0.000 0.249 678 G C -0.066 174.813 174.900 -0.035 0.000 0.981 678 G CA -0.084 44.999 45.100 -0.029 0.000 0.665 678 G HN 0.232 nan 8.290 nan 0.000 0.528 679 E N 0.131 120.304 120.200 -0.046 0.000 2.373 679 E HA 0.274 4.624 4.350 0.000 0.000 0.263 679 E C 0.443 177.015 176.600 -0.047 0.000 1.073 679 E CA -0.362 56.007 56.400 -0.052 0.000 0.894 679 E CB 0.884 30.541 29.700 -0.071 0.000 1.008 679 E HN 0.532 nan 8.360 nan 0.000 0.420 680 Q N 1.580 121.354 119.800 -0.044 0.000 2.314 680 Q HA 0.303 4.643 4.340 0.000 0.000 0.257 680 Q C -1.225 174.745 176.000 -0.050 0.000 0.975 680 Q CA -0.345 55.435 55.803 -0.040 0.000 0.933 680 Q CB 0.703 29.422 28.738 -0.032 0.000 1.195 680 Q HN 0.190 nan 8.270 nan 0.000 0.426 681 V N 3.304 123.187 119.914 -0.051 0.000 2.656 681 V HA 0.449 4.569 4.120 0.000 0.000 0.307 681 V C -0.443 175.620 176.094 -0.052 0.000 1.051 681 V CA -0.772 61.490 62.300 -0.063 0.000 0.893 681 V CB 2.229 34.007 31.823 -0.076 0.000 0.999 681 V HN 0.753 nan 8.190 nan 0.000 0.426 682 T N 5.518 120.039 114.554 -0.056 0.000 2.833 682 T HA 0.408 4.759 4.350 0.000 0.000 0.297 682 T C -0.616 174.051 174.700 -0.054 0.000 1.015 682 T CA -0.225 61.849 62.100 -0.044 0.000 0.963 682 T CB 1.022 69.869 68.868 -0.034 0.000 0.955 682 T HN 0.465 nan 8.240 nan 0.000 0.449 683 L N 7.035 128.231 121.223 -0.045 0.000 2.312 683 L HA 0.515 4.856 4.340 0.000 0.000 0.287 683 L C 0.085 176.936 176.870 -0.031 0.000 1.091 683 L CA -0.707 54.105 54.840 -0.048 0.000 0.846 683 L CB -0.562 41.474 42.059 -0.038 0.000 1.219 683 L HN 0.656 nan 8.230 nan 0.000 0.439 684 I N 2.001 122.547 120.570 -0.040 0.000 2.634 684 I HA 0.223 4.393 4.170 0.000 0.000 0.284 684 I C 0.397 176.512 176.117 -0.003 0.000 1.124 684 I CA 0.207 61.496 61.300 -0.018 0.000 1.417 684 I CB 0.707 38.700 38.000 -0.013 0.000 1.396 684 I HN 0.724 nan 8.210 nan 0.000 0.571 685 Q N 3.079 122.892 119.800 0.020 0.000 2.245 685 Q HA 0.236 4.576 4.340 0.000 0.000 0.236 685 Q C 0.151 176.186 176.000 0.057 0.000 0.842 685 Q CA 0.060 55.890 55.803 0.047 0.000 0.945 685 Q CB 1.174 29.938 28.738 0.044 0.000 1.122 685 Q HN 0.874 nan 8.270 nan 0.000 0.506 686 T N -0.330 114.250 114.554 0.044 0.000 2.853 686 T HA 0.046 4.396 4.350 0.000 0.000 0.311 686 T C 0.144 174.870 174.700 0.043 0.000 1.307 686 T CA -0.466 61.663 62.100 0.048 0.000 1.019 686 T CB 1.788 70.681 68.868 0.041 0.000 1.264 686 T HN 0.297 nan 8.240 nan 0.000 0.497 687 E N 2.477 122.703 120.200 0.044 0.000 2.118 687 E HA -0.166 4.184 4.350 0.000 0.000 0.195 687 E C 0.778 177.403 176.600 0.042 0.000 0.992 687 E CA 0.690 57.117 56.400 0.045 0.000 0.804 687 E CB -0.250 29.466 29.700 0.026 0.000 0.741 687 E HN 0.491 nan 8.360 nan 0.000 0.458 691 L N 0.872 122.095 121.223 -0.001 0.000 2.286 691 L HA 0.736 5.076 4.340 0.000 0.000 0.265 691 L C -0.358 176.508 176.870 -0.007 0.000 1.012 691 L CA 0.447 55.285 54.840 -0.004 0.000 0.818 691 L CB 1.800 43.855 42.059 -0.006 0.000 1.337 691 L HN 0.482 nan 8.230 nan 0.000 0.438 692 A N 0.515 123.331 122.820 -0.008 0.000 3.002 692 A HA -0.081 4.239 4.320 0.000 0.000 0.272 692 A C -2.036 175.539 177.584 -0.014 0.000 1.421 692 A CA -0.331 51.698 52.037 -0.013 0.000 0.766 692 A CB -2.502 16.487 19.000 -0.018 0.000 1.034 692 A HN 0.445 nan 8.150 nan 0.000 0.541 693 P HA 0.182 nan 4.420 nan 0.000 0.221 693 P C 1.197 178.489 177.300 -0.013 0.000 1.287 693 P CA 1.813 64.909 63.100 -0.007 0.000 1.317 693 P CB -0.145 31.556 31.700 0.001 0.000 1.721 694 G N 0.440 109.226 108.800 -0.022 0.000 2.581 694 G HA2 0.252 4.212 3.960 0.000 0.000 0.194 694 G HA3 0.252 4.212 3.960 0.000 0.000 0.194 694 G C -0.612 174.261 174.900 -0.044 0.000 1.814 694 G CA -0.096 44.985 45.100 -0.030 0.000 0.745 694 G HN 0.147 nan 8.290 nan 0.000 0.802 695 V N 2.761 122.641 119.914 -0.058 0.000 2.370 695 V HA 0.465 4.585 4.120 0.000 0.000 0.283 695 V C -0.068 175.970 176.094 -0.094 0.000 1.023 695 V CA -0.597 61.654 62.300 -0.082 0.000 0.857 695 V CB 0.941 32.709 31.823 -0.092 0.000 0.985 695 V HN 0.558 nan 8.190 nan 0.000 0.443 696 I N 3.075 123.573 120.570 -0.119 0.000 2.353 696 I HA 0.738 4.908 4.170 0.000 0.000 0.293 696 I C -0.631 175.382 176.117 -0.174 0.000 0.992 696 I CA -0.546 60.675 61.300 -0.131 0.000 1.268 696 I CB 1.638 39.559 38.000 -0.132 0.000 1.387 696 I HN 0.239 nan 8.210 nan 0.000 0.478 697 V N 6.760 126.587 119.914 -0.144 0.000 2.384 697 V HA 0.422 4.542 4.120 0.000 0.000 0.287 697 V C -0.030 175.982 176.094 -0.137 0.000 1.020 697 V CA -0.539 61.670 62.300 -0.150 0.000 0.850 697 V CB 1.788 33.528 31.823 -0.137 0.000 0.987 697 V HN 0.621 nan 8.190 nan 0.000 0.436 698 V N 7.437 127.257 119.914 -0.157 0.000 2.443 698 V HA 0.400 4.521 4.120 0.000 0.000 0.293 698 V C -2.489 173.491 176.094 -0.190 0.000 1.021 698 V CA -2.035 60.170 62.300 -0.158 0.000 0.848 698 V CB 2.017 33.745 31.823 -0.157 0.000 0.998 698 V HN 0.696 nan 8.190 nan 0.000 0.424 699 P HA 0.129 nan 4.420 nan 0.000 0.271 699 P C 1.083 178.070 177.300 -0.522 0.000 1.218 699 P CA -0.017 62.778 63.100 -0.507 0.000 0.780 699 P CB 0.781 31.835 31.700 -1.077 0.000 0.901 700 S N 2.770 118.294 115.700 -0.292 0.000 2.374 700 S HA -0.270 4.200 4.470 0.000 0.000 0.227 700 S C 1.647 176.209 174.600 -0.063 0.000 1.037 700 S CA 1.707 59.859 58.200 -0.081 0.000 1.024 700 S CB -1.803 61.443 63.200 0.078 0.000 0.861 700 S HN 0.570 nan 8.310 nan 0.000 0.456 701 F N 0.823 120.814 119.950 0.068 0.000 2.546 701 F HA 0.353 4.880 4.527 0.000 0.000 0.298 701 F C 1.583 177.415 175.800 0.053 0.000 1.120 701 F CA 0.196 58.229 58.000 0.056 0.000 1.456 701 F CB -0.486 38.541 39.000 0.045 0.000 1.088 701 F HN 0.119 nan 8.300 nan 0.000 0.572 702 L N 0.316 121.454 121.223 -0.142 0.000 2.640 702 L HA 0.374 4.714 4.340 0.000 0.000 0.230 702 L C 2.159 179.046 176.870 0.028 0.000 1.123 702 L CA 0.330 55.170 54.840 0.000 0.000 0.900 702 L CB -0.098 41.919 42.059 -0.069 0.000 1.146 702 L HN 0.277 nan 8.230 nan 0.000 0.484 703 A N -0.144 122.694 122.820 0.031 0.000 2.251 703 A HA -0.041 4.279 4.320 0.000 0.000 0.209 703 A C 1.098 178.709 177.584 0.045 0.000 1.187 703 A CA -0.041 52.054 52.037 0.097 0.000 0.823 703 A CB -0.215 18.870 19.000 0.142 0.000 0.846 703 A HN 0.219 nan 8.150 nan 0.000 0.486 704 K N 0.503 120.932 120.400 0.049 0.000 2.472 704 K HA 0.204 4.524 4.320 0.000 0.000 0.280 704 K C 1.036 177.632 176.600 -0.006 0.000 1.028 704 K CA 0.929 57.237 56.287 0.035 0.000 1.045 704 K CB -0.263 32.275 32.500 0.063 0.000 0.902 704 K HN 0.767 nan 8.250 nan 0.000 0.478 705 G N 3.480 112.262 108.800 -0.030 0.000 2.143 705 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 705 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 705 G C -0.170 174.645 174.900 -0.142 0.000 0.991 705 G CA 0.289 45.355 45.100 -0.057 0.000 0.689 705 G HN 0.505 nan 8.290 nan 0.000 0.522 706 L N -0.093 121.000 121.223 -0.217 0.000 2.334 706 L HA 0.779 5.119 4.340 0.000 0.000 0.273 706 L C -0.028 176.455 176.870 -0.645 0.000 1.013 706 L CA -1.171 53.389 54.840 -0.466 0.000 0.816 706 L CB 1.891 43.640 42.059 -0.516 0.000 1.278 706 L HN 0.375 nan 8.230 nan 0.000 0.431 707 E N 1.350 121.015 120.200 -0.891 0.000 2.317 707 E HA 0.722 5.073 4.350 0.000 0.000 0.270 707 E C -1.553 174.464 176.600 -0.973 0.000 0.885 707 E CA -0.509 55.406 56.400 -0.807 0.000 0.760 707 E CB 1.847 31.091 29.700 -0.759 0.000 1.227 707 E HN 0.197 nan 8.360 nan 0.000 0.434 708 F N 0.738 120.559 119.950 -0.215 0.000 2.563 708 F HA 0.298 4.825 4.527 0.000 0.000 0.316 708 F C 1.083 176.793 175.800 -0.150 0.000 1.076 708 F CA -1.157 56.751 58.000 -0.153 0.000 0.921 708 F CB 1.946 40.880 39.000 -0.109 0.000 1.209 708 F HN 0.611 nan 8.300 nan 0.000 0.462 709 D N 1.517 121.985 120.400 0.113 0.000 2.106 709 D HA -0.061 4.579 4.640 0.000 0.000 0.191 709 D C 0.202 176.558 176.300 0.092 0.000 0.997 709 D CA 1.695 55.769 54.000 0.123 0.000 0.834 709 D CB 0.198 41.109 40.800 0.186 0.000 0.956 709 D HN 0.535 nan 8.370 nan 0.000 0.448 710 A N -0.539 122.333 122.820 0.086 0.000 2.386 710 A HA 0.639 4.960 4.320 0.000 0.000 0.311 710 A C -1.206 176.375 177.584 -0.006 0.000 1.068 710 A CA -0.628 51.429 52.037 0.034 0.000 0.743 710 A CB 2.201 21.212 19.000 0.018 0.000 1.258 710 A HN -0.009 nan 8.150 nan 0.000 0.429 711 V N 2.672 122.569 119.914 -0.029 0.000 2.656 711 V HA 0.467 4.587 4.120 0.000 0.000 0.307 711 V C -0.652 175.400 176.094 -0.069 0.000 1.051 711 V CA -0.279 61.977 62.300 -0.073 0.000 0.893 711 V CB 1.817 33.622 31.823 -0.030 0.000 0.999 711 V HN 0.755 nan 8.190 nan 0.000 0.426 712 I N 4.286 124.809 120.570 -0.079 0.000 2.355 712 I HA 0.367 4.537 4.170 0.000 0.000 0.288 712 I C -0.369 175.750 176.117 0.003 0.000 0.999 712 I CA -0.769 60.511 61.300 -0.033 0.000 1.163 712 I CB 1.869 39.856 38.000 -0.021 0.000 1.316 712 I HN 0.271 nan 8.210 nan 0.000 0.454 713 V N 6.378 126.296 119.914 0.007 0.000 2.427 713 V HA 0.031 4.151 4.120 0.000 0.000 0.268 713 V C -0.112 176.050 176.094 0.113 0.000 1.046 713 V CA -0.371 61.947 62.300 0.031 0.000 0.970 713 V CB 0.720 32.517 31.823 -0.044 0.000 1.001 713 V HN 0.706 nan 8.190 nan 0.000 0.476 714 W N 7.288 128.577 121.300 -0.019 0.000 2.358 714 W HA 0.226 4.886 4.660 0.000 0.000 0.307 714 W C 0.605 177.165 176.519 0.067 0.000 1.203 714 W CA -0.642 56.702 57.345 -0.002 0.000 1.279 714 W CB 0.444 29.897 29.460 -0.013 0.000 1.264 714 W HN 0.834 nan 8.180 nan 0.000 0.474 715 N N 4.063 122.261 118.700 -0.836 0.000 2.726 715 N HA -0.230 4.510 4.740 0.000 0.000 0.253 715 N C -0.583 174.801 175.510 -0.209 0.000 1.059 715 N CA 1.011 53.567 53.050 -0.823 0.000 0.701 715 N CB -1.184 36.594 38.487 -1.182 0.000 0.899 715 N HN 0.517 nan 8.380 nan 0.000 0.548 716 A N 0.930 123.673 122.820 -0.128 0.000 3.029 716 A HA 0.178 4.498 4.320 0.000 0.000 0.251 716 A C 0.948 178.547 177.584 0.025 0.000 1.749 716 A CA -0.003 52.014 52.037 -0.033 0.000 1.386 716 A CB -0.542 18.350 19.000 -0.180 0.000 1.043 716 A HN 0.635 nan 8.150 nan 0.000 0.638 717 N N -1.156 117.594 118.700 0.083 0.000 2.725 717 N HA 0.127 4.867 4.740 0.000 0.000 0.312 717 N C 0.762 176.314 175.510 0.069 0.000 1.295 717 N CA -0.456 52.606 53.050 0.020 0.000 0.914 717 N CB 0.298 38.753 38.487 -0.052 0.000 1.177 717 N HN 0.288 nan 8.380 nan 0.000 0.601 718 Q N -0.594 119.222 119.800 0.027 0.000 2.079 718 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 718 Q C 1.483 177.491 176.000 0.013 0.000 0.974 718 Q CA 1.390 57.211 55.803 0.030 0.000 0.840 718 Q CB -0.074 28.673 28.738 0.015 0.000 0.898 718 Q HN 0.776 nan 8.270 nan 0.000 0.430 719 E N -0.018 120.175 120.200 -0.012 0.000 2.110 719 E HA -0.194 4.156 4.350 0.000 0.000 0.193 719 E C 1.371 177.922 176.600 -0.082 0.000 0.988 719 E CA 1.457 57.836 56.400 -0.036 0.000 0.804 719 E CB 0.051 29.730 29.700 -0.035 0.000 0.745 719 E HN 0.472 nan 8.360 nan 0.000 0.458 720 N N -1.658 116.971 118.700 -0.117 0.000 2.376 720 N HA -0.055 4.685 4.740 0.000 0.000 0.177 720 N C -0.428 174.732 175.510 -0.584 0.000 1.024 720 N CA 0.442 53.288 53.050 -0.341 0.000 0.893 720 N CB 0.367 38.635 38.487 -0.366 0.000 0.980 720 N HN 0.079 nan 8.380 nan 0.000 0.439 721 Y N -0.075 120.210 120.300 -0.025 0.000 2.592 721 Y HA 0.231 4.782 4.550 0.000 0.000 0.354 721 Y C 0.470 176.361 175.900 -0.015 0.000 1.063 721 Y CA -0.555 57.536 58.100 -0.016 0.000 1.205 721 Y CB 1.000 39.447 38.460 -0.021 0.000 1.106 721 Y HN -0.108 nan 8.280 nan 0.000 0.649 722 Q N 0.897 120.735 119.800 0.063 0.000 2.423 722 Q HA 0.292 4.632 4.340 0.000 0.000 0.231 722 Q C 0.079 176.102 176.000 0.038 0.000 0.894 722 Q CA 0.599 56.427 55.803 0.041 0.000 0.938 722 Q CB 0.679 29.422 28.738 0.008 0.000 1.079 722 Q HN 0.393 nan 8.270 nan 0.000 0.552 723 R N 0.702 121.225 120.500 0.038 0.000 2.486 723 R HA 0.199 4.539 4.340 0.000 0.000 0.286 723 R C 0.532 176.855 176.300 0.038 0.000 0.999 723 R CA -0.462 55.655 56.100 0.028 0.000 0.993 723 R CB 0.786 31.096 30.300 0.017 0.000 1.084 723 R HN 0.153 nan 8.270 nan 0.000 0.487 724 E N 1.341 121.556 120.200 0.024 0.000 2.171 724 E HA -0.240 4.110 4.350 0.000 0.000 0.197 724 E C 1.014 177.629 176.600 0.024 0.000 0.997 724 E CA 1.638 58.050 56.400 0.019 0.000 0.810 724 E CB 0.015 29.720 29.700 0.008 0.000 0.738 724 E HN 0.621 nan 8.360 nan 0.000 0.467 725 D N 0.527 120.943 120.400 0.026 0.000 2.310 725 D HA -0.105 4.535 4.640 0.000 0.000 0.212 725 D C 1.240 177.570 176.300 0.051 0.000 0.965 725 D CA 0.629 54.646 54.000 0.029 0.000 0.879 725 D CB 0.137 40.950 40.800 0.022 0.000 0.921 725 D HN 0.176 nan 8.370 nan 0.000 0.510 726 E N -0.721 119.523 120.200 0.072 0.000 2.489 726 E HA 0.056 4.406 4.350 0.000 0.000 0.193 726 E C 1.831 178.522 176.600 0.151 0.000 1.057 726 E CA -0.161 56.318 56.400 0.130 0.000 0.866 726 E CB 0.287 30.085 29.700 0.162 0.000 0.916 726 E HN 0.249 nan 8.360 nan 0.000 0.500 727 R N 0.575 121.127 120.500 0.087 0.000 2.091 727 R HA -0.203 4.137 4.340 0.000 0.000 0.238 727 R C 2.287 178.641 176.300 0.089 0.000 1.136 727 R CA 1.423 57.559 56.100 0.060 0.000 0.959 727 R CB -0.123 30.182 30.300 0.007 0.000 0.856 727 R HN 0.051 nan 8.270 nan 0.000 0.437 728 Q N 1.120 120.969 119.800 0.083 0.000 2.084 728 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 728 Q C 1.926 178.037 176.000 0.185 0.000 0.978 728 Q CA 1.436 57.308 55.803 0.115 0.000 0.844 728 Q CB -0.335 28.449 28.738 0.077 0.000 0.898 728 Q HN 0.257 nan 8.270 nan 0.000 0.426 729 L N -0.315 121.007 121.223 0.166 0.000 1.989 729 L HA -0.120 4.220 4.340 0.000 0.000 0.211 729 L C 2.118 179.085 176.870 0.162 0.000 1.071 729 L CA 1.839 56.792 54.840 0.187 0.000 0.749 729 L CB -0.963 41.237 42.059 0.234 0.000 0.890 729 L HN 0.457 nan 8.230 nan 0.000 0.431 730 L N -1.406 119.890 121.223 0.121 0.000 2.046 730 L HA -0.225 4.115 4.340 0.000 0.000 0.208 730 L C 2.395 179.256 176.870 -0.014 0.000 1.077 730 L CA 1.950 56.737 54.840 -0.089 0.000 0.747 730 L CB -1.040 40.863 42.059 -0.261 0.000 0.896 730 L HN 0.521 nan 8.230 nan 0.000 0.432 731 Y N 0.075 120.343 120.300 -0.053 0.000 2.097 731 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 731 Y C 2.411 178.311 175.900 -0.001 0.000 1.152 731 Y CA 2.538 60.616 58.100 -0.036 0.000 1.136 731 Y CB -0.882 37.561 38.460 -0.029 0.000 0.975 731 Y HN 0.207 nan 8.280 nan 0.000 0.498 732 T N 1.520 116.077 114.554 0.005 0.000 2.720 732 T HA -0.212 4.138 4.350 0.000 0.000 0.268 732 T C 2.004 176.645 174.700 -0.098 0.000 1.037 732 T CA 2.108 64.160 62.100 -0.080 0.000 1.144 732 T CB -0.510 68.408 68.868 0.084 0.000 0.864 732 T HN 0.386 nan 8.240 nan 0.000 0.444 733 I N 0.653 121.203 120.570 -0.033 0.000 2.179 733 I HA -0.206 3.964 4.170 0.000 0.000 0.242 733 I C 2.658 178.743 176.117 -0.053 0.000 1.088 733 I CA 0.999 62.289 61.300 -0.017 0.000 1.357 733 I CB -0.465 37.537 38.000 0.003 0.000 1.051 733 I HN 0.324 nan 8.210 nan 0.000 0.409 734 C N 0.500 119.747 119.300 -0.087 0.000 2.435 734 C HA -0.112 4.348 4.460 0.000 0.000 0.279 734 C C 3.175 178.105 174.990 -0.101 0.000 1.321 734 C CA 1.307 60.291 59.018 -0.058 0.000 1.752 734 C CB -1.171 26.582 27.740 0.022 0.000 1.959 734 C HN 0.652 nan 8.230 nan 0.000 0.500 735 S N 0.765 116.325 115.700 -0.234 0.000 2.555 735 S HA -0.046 4.425 4.470 0.000 0.000 0.230 735 S C 1.683 176.192 174.600 -0.152 0.000 0.978 735 S CA 0.633 58.671 58.200 -0.270 0.000 0.934 735 S CB -0.441 62.434 63.200 -0.541 0.000 0.766 735 S HN 0.586 nan 8.310 nan 0.000 0.533 736 R N 1.466 121.913 120.500 -0.089 0.000 2.235 736 R HA 0.294 4.634 4.340 0.000 0.000 0.213 736 R C 1.306 177.597 176.300 -0.016 0.000 1.059 736 R CA 0.781 56.859 56.100 -0.036 0.000 0.997 736 R CB -1.006 29.363 30.300 0.115 0.000 0.884 736 R HN 0.602 nan 8.270 nan 0.000 0.462 740 E N 1.466 121.715 120.200 0.081 0.000 2.256 740 E HA 0.550 4.900 4.350 0.000 0.000 0.268 740 E C -1.980 174.606 176.600 -0.023 0.000 0.877 740 E CA -0.886 55.527 56.400 0.023 0.000 0.757 740 E CB 2.455 32.172 29.700 0.028 0.000 1.183 740 E HN 0.124 nan 8.360 nan 0.000 0.418 741 L N 3.130 124.313 121.223 -0.066 0.000 2.409 741 L HA 0.703 5.043 4.340 0.000 0.000 0.272 741 L C -1.434 175.350 176.870 -0.143 0.000 0.980 741 L CA 0.031 54.807 54.840 -0.107 0.000 0.826 741 L CB 2.309 44.281 42.059 -0.145 0.000 1.268 741 L HN 0.551 nan 8.230 nan 0.000 0.407 742 T N 5.619 120.105 114.554 -0.113 0.000 2.861 742 T HA 0.728 5.078 4.350 0.000 0.000 0.287 742 T C -1.108 173.534 174.700 -0.096 0.000 1.003 742 T CA -0.320 61.718 62.100 -0.103 0.000 0.977 742 T CB 1.438 70.272 68.868 -0.057 0.000 0.996 742 T HN 0.351 nan 8.240 nan 0.000 0.448 743 L N 2.968 124.126 121.223 -0.109 0.000 2.356 743 L HA 0.666 5.006 4.340 0.000 0.000 0.277 743 L C -0.552 176.280 176.870 -0.064 0.000 0.996 743 L CA -0.687 54.100 54.840 -0.089 0.000 0.822 743 L CB 1.947 43.937 42.059 -0.115 0.000 1.256 743 L HN 0.396 nan 8.230 nan 0.000 0.413 744 V N 2.370 122.256 119.914 -0.047 0.000 2.417 744 V HA 0.887 5.007 4.120 0.000 0.000 0.291 744 V C -0.037 175.953 176.094 -0.174 0.000 1.024 744 V CA -0.592 61.673 62.300 -0.058 0.000 0.861 744 V CB 1.536 33.394 31.823 0.059 0.000 0.985 744 V HN 0.841 nan 8.190 nan 0.000 0.436 745 A N 4.385 127.111 122.820 -0.155 0.000 2.355 745 A HA 0.856 5.176 4.320 0.000 0.000 0.317 745 A C -0.924 176.557 177.584 -0.172 0.000 1.094 745 A CA -0.580 51.346 52.037 -0.186 0.000 0.764 745 A CB 1.836 20.776 19.000 -0.100 0.000 1.230 745 A HN 0.625 nan 8.150 nan 0.000 0.448 746 V N 2.884 122.673 119.914 -0.208 0.000 2.350 746 V HA 0.640 4.760 4.120 0.000 0.000 0.276 746 V C 1.104 177.166 176.094 -0.054 0.000 1.028 746 V CA 1.162 63.395 62.300 -0.113 0.000 0.860 746 V CB 0.025 31.788 31.823 -0.101 0.000 0.990 746 V HN 1.995 nan 8.190 nan 0.000 0.453 747 G N 5.457 114.244 108.800 -0.023 0.000 4.045 747 G HA2 -0.184 3.776 3.960 0.000 0.000 0.261 747 G HA3 -0.184 3.776 3.960 0.000 0.000 0.261 747 G C 0.175 175.070 174.900 -0.007 0.000 1.772 747 G CA 0.150 45.246 45.100 -0.006 0.000 1.264 747 G HN 0.784 nan 8.290 nan 0.000 0.609 748 S N 0.036 115.730 115.700 -0.010 0.000 2.542 748 S HA 0.701 5.171 4.470 0.000 0.000 0.293 748 S C -0.428 174.166 174.600 -0.009 0.000 1.089 748 S CA -0.424 57.775 58.200 -0.003 0.000 0.961 748 S CB 2.146 65.350 63.200 0.007 0.000 1.062 748 S HN 1.106 nan 8.310 nan 0.000 0.483 749 L N 2.628 123.849 121.223 -0.004 0.000 2.483 749 L HA 0.286 4.626 4.340 0.000 0.000 0.276 749 L C 0.705 177.576 176.870 0.002 0.000 1.213 749 L CA 0.526 55.359 54.840 -0.012 0.000 0.843 749 L CB 0.747 42.800 42.059 -0.010 0.000 1.107 749 L HN 0.728 nan 8.230 nan 0.000 0.487 750 S N 5.892 121.594 115.700 0.002 0.000 2.593 750 S HA 0.077 4.548 4.470 0.000 0.000 0.300 750 S C -1.367 173.244 174.600 0.017 0.000 1.267 750 S CA -0.439 57.781 58.200 0.033 0.000 1.065 750 S CB 0.318 63.537 63.200 0.032 0.000 0.807 750 S HN 0.665 nan 8.310 nan 0.000 0.499 751 P HA -0.065 nan 4.420 nan 0.000 0.226 751 P C 1.343 178.652 177.300 0.015 0.000 1.153 751 P CA 0.856 63.972 63.100 0.025 0.000 0.777 751 P CB -0.049 31.668 31.700 0.028 0.000 0.794 752 L N -1.111 120.119 121.223 0.012 0.000 2.265 752 L HA -0.074 4.266 4.340 0.000 0.000 0.215 752 L C 2.364 179.203 176.870 -0.052 0.000 1.117 752 L CA 0.965 55.799 54.840 -0.010 0.000 0.782 752 L CB -0.783 41.278 42.059 0.003 0.000 0.914 752 L HN -0.049 nan 8.230 nan 0.000 0.441 753 L N -0.721 120.464 121.223 -0.063 0.000 2.591 753 L HA 0.091 4.431 4.340 0.000 0.000 0.228 753 L C 2.651 179.509 176.870 -0.021 0.000 1.133 753 L CA 0.092 54.866 54.840 -0.111 0.000 0.880 753 L CB -0.438 41.524 42.059 -0.161 0.000 1.033 753 L HN 0.152 nan 8.230 nan 0.000 0.450 754 A N 1.618 124.455 122.820 0.028 0.000 1.933 754 A HA -0.210 4.110 4.320 0.000 0.000 0.218 754 A C 2.395 180.045 177.584 0.110 0.000 1.175 754 A CA 1.631 53.727 52.037 0.098 0.000 0.628 754 A CB -0.432 18.612 19.000 0.073 0.000 0.814 754 A HN 0.566 nan 8.150 nan 0.000 0.444 755 R N -0.590 119.938 120.500 0.046 0.000 2.235 755 R HA 0.095 4.435 4.340 0.000 0.000 0.213 755 R C -0.071 176.259 176.300 0.050 0.000 1.059 755 R CA 0.577 56.697 56.100 0.032 0.000 0.997 755 R CB -0.838 29.459 30.300 -0.005 0.000 0.884 755 R HN 0.186 nan 8.270 nan 0.000 0.462 756 V N 3.345 123.297 119.914 0.063 0.000 2.655 756 V HA -0.066 4.054 4.120 0.000 0.000 0.300 756 V C 0.387 176.648 176.094 0.279 0.000 1.044 756 V CA -0.588 61.767 62.300 0.092 0.000 1.095 756 V CB 0.740 32.536 31.823 -0.045 0.000 0.952 756 V HN 0.343 nan 8.190 nan 0.000 0.485 757 N N 3.298 122.120 118.700 0.203 0.000 2.411 757 N HA -0.049 4.691 4.740 0.000 0.000 0.261 757 N C 1.178 176.863 175.510 0.291 0.000 1.248 757 N CA 0.562 53.724 53.050 0.187 0.000 0.885 757 N CB 0.153 38.708 38.487 0.113 0.000 1.062 757 N HN 0.734 nan 8.380 nan 0.000 0.471 758 H N 2.424 121.498 119.070 0.006 0.000 2.489 758 H HA -0.101 4.455 4.556 0.000 0.000 0.293 758 H C 1.407 176.562 175.328 -0.289 0.000 1.066 758 H CA 0.925 56.827 56.048 -0.244 0.000 1.305 758 H CB 0.410 30.054 29.762 -0.196 0.000 1.386 758 H HN 0.725 nan 8.280 nan 0.000 0.551 759 A N 0.983 123.817 122.820 0.024 0.000 2.067 759 A HA -0.089 4.232 4.320 0.000 0.000 0.219 759 A C 2.180 179.784 177.584 0.033 0.000 1.158 759 A CA 0.785 52.824 52.037 0.004 0.000 0.661 759 A CB -0.438 18.579 19.000 0.029 0.000 0.801 759 A HN 0.313 nan 8.150 nan 0.000 0.452 760 L N -1.300 120.004 121.223 0.135 0.000 2.599 760 L HA 0.138 4.478 4.340 0.000 0.000 0.230 760 L C 0.413 177.505 176.870 0.371 0.000 1.141 760 L CA -0.014 54.992 54.840 0.277 0.000 0.877 760 L CB -0.457 41.838 42.059 0.393 0.000 1.009 760 L HN 0.729 nan 8.230 nan 0.000 0.447 761 Y N -3.268 117.105 120.300 0.123 0.000 2.638 761 Y HA 0.574 5.124 4.550 0.000 0.000 0.335 761 Y C -0.229 175.660 175.900 -0.018 0.000 1.155 761 Y CA -1.564 56.536 58.100 -0.001 0.000 1.046 761 Y CB 0.743 39.184 38.460 -0.032 0.000 1.303 761 Y HN -0.121 nan 8.280 nan 0.000 0.460 762 T N 0.631 115.220 114.554 0.059 0.000 2.902 762 T HA 0.651 5.002 4.350 0.000 0.000 0.283 762 T C -1.343 173.407 174.700 0.083 0.000 1.009 762 T CA -0.629 61.458 62.100 -0.021 0.000 1.051 762 T CB 1.690 70.549 68.868 -0.016 0.000 0.999 762 T HN 0.853 nan 8.240 nan 0.000 0.474 763 L N 2.979 124.202 121.223 -0.000 0.000 2.349 763 L HA 0.515 4.855 4.340 0.000 0.000 0.278 763 L C -0.341 176.537 176.870 0.012 0.000 0.996 763 L CA 0.017 54.887 54.840 0.050 0.000 0.825 763 L CB 0.869 42.938 42.059 0.017 0.000 1.243 763 L HN 0.836 nan 8.230 nan 0.000 0.412 764 N N 2.490 121.202 118.700 0.019 0.000 2.714 764 N HA -0.252 4.488 4.740 0.000 0.000 0.252 764 N C 0.147 175.656 175.510 -0.001 0.000 1.014 764 N CA 1.358 54.412 53.050 0.006 0.000 0.735 764 N CB -0.917 37.573 38.487 0.006 0.000 0.924 764 N HN 0.901 nan 8.380 nan 0.000 0.540 765 E N 0.000 120.198 120.200 -0.003 0.000 2.725 765 E HA 0.000 4.350 4.350 0.000 0.000 0.291 765 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 765 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 765 E HN 0.000 nan 8.360 nan 0.000 0.440