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 1o77_1_B DATA FIRST_RESID 639 DATA SEQUENCE ICYDAFVSYS ERDAYWVENL MVQELENFNP PFKLCLHKRD FIPGKWIIDN DATA SEQUENCE IIDSIEKSHK TVFVLSENFV KSEWSKYELX XXXXXLFXXX XXAAILILLE DATA SEQUENCE PIEKKAIPQR FCKLRKIMNT KTYLEWPMDE AQREGFWVNL RAAIKS 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 639 I HA 0.000 nan 4.170 nan 0.000 0.288 639 I C 0.000 176.015 176.117 -0.169 0.000 1.063 639 I CA 0.000 61.202 61.300 -0.164 0.000 1.566 639 I CB 0.000 37.790 38.000 -0.350 0.000 1.214 640 C N 5.771 124.980 119.300 -0.152 0.000 2.341 640 C HA 0.348 4.809 4.460 0.001 0.000 0.372 640 C C 0.273 175.091 174.990 -0.287 0.000 1.430 640 C CA 0.470 59.323 59.018 -0.275 0.000 2.316 640 C CB 0.033 27.510 27.740 -0.439 0.000 2.416 640 C HN 0.604 nan 8.230 nan 0.000 0.583 641 Y N 1.479 121.775 120.300 -0.006 0.000 2.453 641 Y HA 0.461 5.011 4.550 0.001 0.000 0.326 641 Y C 0.825 176.778 175.900 0.090 0.000 1.186 641 Y CA -0.764 57.375 58.100 0.065 0.000 1.200 641 Y CB 0.185 38.717 38.460 0.120 0.000 1.247 641 Y HN 0.032 nan 8.280 nan 0.000 0.482 642 D N 0.611 121.221 120.400 0.350 0.000 2.355 642 D HA 0.388 5.028 4.640 0.001 0.000 0.218 642 D C -0.389 176.100 176.300 0.315 0.000 1.004 642 D CA 0.794 55.017 54.000 0.372 0.000 0.880 642 D CB 0.287 41.339 40.800 0.420 0.000 0.911 642 D HN 0.617 nan 8.370 nan 0.000 0.528 643 A N -0.189 122.795 122.820 0.273 0.000 2.585 643 A HA 0.425 4.746 4.320 0.001 0.000 0.299 643 A C -1.911 175.761 177.584 0.147 0.000 1.047 643 A CA -0.779 51.366 52.037 0.180 0.000 0.723 643 A CB 0.416 19.478 19.000 0.103 0.000 1.275 643 A HN 0.024 nan 8.150 nan 0.000 0.408 644 F N 2.508 122.432 119.950 -0.043 0.000 2.411 644 F HA 0.648 5.175 4.527 0.001 0.000 0.352 644 F C -0.629 175.118 175.800 -0.088 0.000 1.123 644 F CA -0.751 57.188 58.000 -0.103 0.000 1.044 644 F CB 1.783 40.702 39.000 -0.135 0.000 1.135 644 F HN 0.367 nan 8.300 nan 0.000 0.461 645 V N 5.466 125.007 119.914 -0.621 0.000 2.328 645 V HA 0.277 4.398 4.120 0.001 0.000 0.278 645 V C -0.151 175.713 176.094 -0.383 0.000 1.021 645 V CA -0.611 61.475 62.300 -0.356 0.000 0.838 645 V CB 1.078 32.827 31.823 -0.124 0.000 0.999 645 V HN 0.789 nan 8.190 nan 0.000 0.447 646 S N 6.388 121.890 115.700 -0.329 0.000 2.404 646 S HA 0.649 5.119 4.470 0.001 0.000 0.309 646 S C -0.685 174.041 174.600 0.210 0.000 1.076 646 S CA -0.459 57.697 58.200 -0.072 0.000 1.095 646 S CB -0.129 63.034 63.200 -0.063 0.000 0.972 646 S HN 0.658 nan 8.310 nan 0.000 0.484 647 Y N 1.519 121.895 120.300 0.127 0.000 2.698 647 Y HA 0.801 5.352 4.550 0.001 0.000 0.332 647 Y C -0.161 175.887 175.900 0.247 0.000 1.119 647 Y CA -1.365 56.843 58.100 0.180 0.000 1.109 647 Y CB 0.674 39.188 38.460 0.091 0.000 1.308 647 Y HN 0.417 nan 8.280 nan 0.000 0.499 648 S N 0.205 116.117 115.700 0.355 0.000 2.525 648 S HA 0.231 4.701 4.470 0.001 0.000 0.290 648 S C 0.474 175.173 174.600 0.164 0.000 1.152 648 S CA -0.610 57.697 58.200 0.179 0.000 1.072 648 S CB 1.228 64.560 63.200 0.219 0.000 1.027 648 S HN 0.779 nan 8.310 nan 0.000 0.500 649 E N 2.676 122.897 120.200 0.036 0.000 2.301 649 E HA -0.195 4.156 4.350 0.001 0.000 0.202 649 E C 1.701 178.383 176.600 0.136 0.000 1.017 649 E CA 1.231 57.674 56.400 0.071 0.000 0.831 649 E CB -0.086 29.622 29.700 0.013 0.000 0.742 649 E HN 0.660 nan 8.360 nan 0.000 0.491 650 R N 0.246 120.827 120.500 0.134 0.000 2.080 650 R HA -0.030 4.310 4.340 0.001 0.000 0.222 650 R C 1.463 177.861 176.300 0.163 0.000 1.107 650 R CA 0.844 57.019 56.100 0.125 0.000 0.980 650 R CB 0.049 30.402 30.300 0.089 0.000 0.879 650 R HN 0.083 nan 8.270 nan 0.000 0.439 651 D N 1.210 121.728 120.400 0.197 0.000 2.363 651 D HA 0.011 4.651 4.640 0.001 0.000 0.226 651 D C 1.611 178.075 176.300 0.272 0.000 1.020 651 D CA 0.513 54.634 54.000 0.201 0.000 0.892 651 D CB 0.000 40.896 40.800 0.159 0.000 0.900 651 D HN 0.145 nan 8.370 nan 0.000 0.531 652 A N 0.951 123.963 122.820 0.320 0.000 1.923 652 A HA -0.342 3.978 4.320 0.001 0.000 0.222 652 A C 2.112 179.784 177.584 0.146 0.000 1.258 652 A CA 1.801 54.017 52.037 0.298 0.000 0.670 652 A CB -1.381 17.790 19.000 0.285 0.000 0.834 652 A HN 0.377 nan 8.150 nan 0.000 0.470 653 Y N -1.765 118.587 120.300 0.088 0.000 2.081 653 Y HA -0.298 4.252 4.550 0.001 0.000 0.280 653 Y C 2.278 178.187 175.900 0.015 0.000 1.163 653 Y CA 2.538 60.667 58.100 0.048 0.000 1.135 653 Y CB -0.531 37.969 38.460 0.067 0.000 0.970 653 Y HN 0.562 nan 8.280 nan 0.000 0.498 654 W N -0.116 121.262 121.300 0.130 0.000 2.333 654 W HA -0.265 4.396 4.660 0.001 0.000 0.316 654 W C 2.244 178.667 176.519 -0.160 0.000 1.215 654 W CA 2.861 60.185 57.345 -0.035 0.000 1.278 654 W CB -0.762 28.586 29.460 -0.186 0.000 1.154 654 W HN -0.072 nan 8.180 nan 0.000 0.486 655 V N 0.766 120.676 119.914 -0.008 0.000 2.244 655 V HA -0.307 3.813 4.120 0.001 0.000 0.244 655 V C 2.069 177.892 176.094 -0.452 0.000 1.042 655 V CA 2.471 64.569 62.300 -0.337 0.000 1.006 655 V CB -1.064 30.291 31.823 -0.780 0.000 0.641 655 V HN 0.176 nan 8.190 nan 0.000 0.446 656 E N -0.280 119.682 120.200 -0.395 0.000 2.204 656 E HA -0.150 4.200 4.350 0.001 0.000 0.194 656 E C 1.917 178.334 176.600 -0.305 0.000 0.989 656 E CA 0.825 57.054 56.400 -0.285 0.000 0.824 656 E CB -0.053 29.550 29.700 -0.162 0.000 0.756 656 E HN 0.530 nan 8.360 nan 0.000 0.477 657 N N 0.173 118.632 118.700 -0.402 0.000 2.418 657 N HA 0.051 4.791 4.740 0.001 0.000 0.199 657 N C 1.946 177.232 175.510 -0.374 0.000 1.044 657 N CA 0.462 53.252 53.050 -0.433 0.000 0.943 657 N CB 0.124 38.167 38.487 -0.741 0.000 1.154 657 N HN 0.035 nan 8.380 nan 0.000 0.467 658 L N 0.953 121.923 121.223 -0.421 0.000 2.023 658 L HA 0.026 4.366 4.340 0.001 0.000 0.205 658 L C 2.685 179.186 176.870 -0.615 0.000 1.073 658 L CA 0.889 55.469 54.840 -0.432 0.000 0.745 658 L CB -0.445 41.382 42.059 -0.387 0.000 0.900 658 L HN 0.186 nan 8.230 nan 0.000 0.435 659 M N -0.339 118.806 119.600 -0.758 0.000 2.117 659 M HA -0.181 4.299 4.480 0.001 0.000 0.262 659 M C 2.283 178.314 176.300 -0.448 0.000 1.065 659 M CA 1.582 56.529 55.300 -0.588 0.000 1.114 659 M CB 0.008 32.275 32.600 -0.555 0.000 1.361 659 M HN 0.071 nan 8.290 nan 0.000 0.408 660 V N 0.615 120.306 119.914 -0.371 0.000 2.407 660 V HA -0.288 3.832 4.120 0.001 0.000 0.248 660 V C 2.415 178.369 176.094 -0.233 0.000 1.055 660 V CA 2.239 64.392 62.300 -0.244 0.000 1.049 660 V CB -0.574 31.127 31.823 -0.204 0.000 0.662 660 V HN 0.662 nan 8.190 nan 0.000 0.455 661 Q N -0.598 119.021 119.800 -0.302 0.000 2.046 661 Q HA -0.195 4.145 4.340 0.001 0.000 0.200 661 Q C 1.845 177.665 176.000 -0.301 0.000 0.975 661 Q CA 1.403 57.051 55.803 -0.258 0.000 0.836 661 Q CB -0.082 28.500 28.738 -0.259 0.000 0.896 661 Q HN 0.550 nan 8.270 nan 0.000 0.428 662 E N -0.043 119.821 120.200 -0.561 0.000 2.494 662 E HA 0.040 4.390 4.350 0.001 0.000 0.193 662 E C 1.259 177.629 176.600 -0.382 0.000 1.074 662 E CA 0.223 56.239 56.400 -0.641 0.000 0.867 662 E CB 0.433 29.207 29.700 -1.543 0.000 0.924 662 E HN 0.413 nan 8.360 nan 0.000 0.502 663 L N -1.298 119.794 121.223 -0.219 0.000 2.678 663 L HA 0.131 4.472 4.340 0.001 0.000 0.187 663 L C 1.855 178.862 176.870 0.228 0.000 1.073 663 L CA -0.126 54.681 54.840 -0.055 0.000 0.883 663 L CB 0.078 41.979 42.059 -0.263 0.000 1.501 663 L HN -0.102 nan 8.230 nan 0.000 0.488 664 E N 0.962 121.217 120.200 0.092 0.000 2.347 664 E HA -0.096 4.254 4.350 0.001 0.000 0.196 664 E C 0.251 176.911 176.600 0.099 0.000 1.008 664 E CA 0.767 57.236 56.400 0.115 0.000 0.852 664 E CB 0.107 29.832 29.700 0.042 0.000 0.783 664 E HN 0.353 nan 8.360 nan 0.000 0.505 665 N N -0.340 118.409 118.700 0.081 0.000 2.275 665 N HA 0.097 4.837 4.740 0.001 0.000 0.236 665 N C -0.440 175.143 175.510 0.122 0.000 1.154 665 N CA -0.130 52.955 53.050 0.057 0.000 0.866 665 N CB 0.217 38.699 38.487 -0.009 0.000 1.093 665 N HN -0.000 nan 8.380 nan 0.000 0.515 666 F N 0.944 120.906 119.950 0.021 0.000 2.181 666 F HA 0.504 5.032 4.527 0.001 0.000 0.285 666 F C 0.210 176.008 175.800 -0.004 0.000 1.134 666 F CA -0.754 57.267 58.000 0.035 0.000 1.139 666 F CB 0.592 39.690 39.000 0.163 0.000 1.614 666 F HN -0.080 nan 8.300 nan 0.000 0.519 667 N N 1.181 119.525 118.700 -0.593 0.000 2.616 667 N HA 0.295 5.036 4.740 0.001 0.000 0.281 667 N C -3.001 172.260 175.510 -0.415 0.000 1.145 667 N CA -1.343 51.471 53.050 -0.393 0.000 0.919 667 N CB 0.883 39.171 38.487 -0.332 0.000 1.509 667 N HN 0.270 nan 8.380 nan 0.000 0.537 668 P HA 0.352 nan 4.420 nan 0.000 0.272 668 P C -2.720 174.551 177.300 -0.048 0.000 1.223 668 P CA -0.785 62.250 63.100 -0.109 0.000 0.784 668 P CB 0.284 31.924 31.700 -0.099 0.000 0.923 669 P HA 0.186 nan 4.420 nan 0.000 0.274 669 P C -0.791 176.471 177.300 -0.064 0.000 1.246 669 P CA -0.109 63.028 63.100 0.061 0.000 0.795 669 P CB 0.550 32.290 31.700 0.067 0.000 1.006 670 F N 0.174 120.189 119.950 0.108 0.000 2.397 670 F HA 0.337 4.864 4.527 0.001 0.000 0.331 670 F C 1.311 177.162 175.800 0.085 0.000 1.090 670 F CA -0.369 57.682 58.000 0.084 0.000 1.065 670 F CB 1.389 40.415 39.000 0.044 0.000 1.184 670 F HN -0.011 nan 8.300 nan 0.000 0.499 671 K N 4.674 125.243 120.400 0.281 0.000 2.268 671 K HA 0.452 4.773 4.320 0.001 0.000 0.276 671 K C -0.962 175.831 176.600 0.323 0.000 1.080 671 K CA -0.214 56.220 56.287 0.245 0.000 0.910 671 K CB 0.776 33.385 32.500 0.181 0.000 1.163 671 K HN 0.480 nan 8.250 nan 0.000 0.465 672 L N 2.072 123.454 121.223 0.266 0.000 2.331 672 L HA 0.416 4.756 4.340 0.001 0.000 0.275 672 L C -0.325 176.649 176.870 0.173 0.000 1.022 672 L CA -1.061 53.895 54.840 0.194 0.000 0.812 672 L CB 1.867 43.978 42.059 0.087 0.000 1.257 672 L HN 0.675 nan 8.230 nan 0.000 0.435 673 C N 5.190 124.484 119.300 -0.010 0.000 2.317 673 C HA 0.431 4.891 4.460 0.001 0.000 0.306 673 C C 0.096 175.053 174.990 -0.054 0.000 1.087 673 C CA -0.680 58.263 59.018 -0.126 0.000 1.529 673 C CB -0.923 26.455 27.740 -0.603 0.000 1.880 673 C HN 0.598 nan 8.230 nan 0.000 0.417 674 L N 6.195 127.462 121.223 0.073 0.000 2.313 674 L HA 0.205 4.546 4.340 0.001 0.000 0.282 674 L C 1.822 178.856 176.870 0.273 0.000 1.092 674 L CA -0.082 54.856 54.840 0.163 0.000 0.831 674 L CB 0.441 42.642 42.059 0.237 0.000 1.159 674 L HN 0.823 nan 8.230 nan 0.000 0.442 675 H N 3.401 122.398 119.070 -0.123 0.000 2.290 675 H HA -0.165 4.392 4.556 0.001 0.000 0.298 675 H C 1.374 176.684 175.328 -0.030 0.000 1.087 675 H CA 1.617 57.545 56.048 -0.200 0.000 1.291 675 H CB 0.615 30.075 29.762 -0.504 0.000 1.369 675 H HN 0.485 nan 8.280 nan 0.000 0.492 676 K N 0.474 120.625 120.400 -0.415 0.000 2.217 676 K HA -0.044 4.276 4.320 0.001 0.000 0.202 676 K C 2.357 178.975 176.600 0.031 0.000 1.051 676 K CA 0.770 56.827 56.287 -0.382 0.000 0.952 676 K CB -0.158 31.939 32.500 -0.671 0.000 0.736 676 K HN 0.301 nan 8.250 nan 0.000 0.453 677 R N 0.397 121.026 120.500 0.215 0.000 2.066 677 R HA -0.042 4.299 4.340 0.001 0.000 0.224 677 R C 0.771 177.180 176.300 0.181 0.000 1.122 677 R CA 1.357 57.575 56.100 0.196 0.000 0.974 677 R CB 0.121 30.540 30.300 0.197 0.000 0.871 677 R HN 0.059 nan 8.270 nan 0.000 0.435 678 D N -0.317 120.236 120.400 0.255 0.000 2.234 678 D HA -0.037 4.603 4.640 0.001 0.000 0.205 678 D C -0.060 176.282 176.300 0.070 0.000 0.962 678 D CA 0.781 54.872 54.000 0.152 0.000 0.855 678 D CB 0.092 40.959 40.800 0.111 0.000 0.951 678 D HN 0.043 nan 8.370 nan 0.000 0.500 679 F N 0.653 120.681 119.950 0.131 0.000 2.397 679 F HA 0.339 4.867 4.527 0.001 0.000 0.331 679 F C 1.014 176.879 175.800 0.108 0.000 1.090 679 F CA -1.301 56.788 58.000 0.148 0.000 1.065 679 F CB 0.611 39.771 39.000 0.267 0.000 1.184 679 F HN -0.314 nan 8.300 nan 0.000 0.499 680 I N 4.592 125.333 120.570 0.285 0.000 2.821 680 I HA -0.020 4.150 4.170 0.001 0.000 0.294 680 I C -1.521 174.722 176.117 0.211 0.000 1.210 680 I CA -1.177 60.247 61.300 0.206 0.000 1.430 680 I CB 0.018 38.149 38.000 0.218 0.000 1.356 680 I HN 0.363 nan 8.210 nan 0.000 0.563 681 P HA 0.042 nan 4.420 nan 0.000 0.232 681 P C 0.686 178.028 177.300 0.070 0.000 1.738 681 P CA 0.191 63.338 63.100 0.078 0.000 0.948 681 P CB -0.047 31.680 31.700 0.046 0.000 1.943 682 G N 0.383 109.252 108.800 0.115 0.000 2.728 682 G HA2 0.078 4.038 3.960 0.001 0.000 0.203 682 G HA3 0.078 4.038 3.960 0.001 0.000 0.203 682 G C 0.201 175.112 174.900 0.018 0.000 1.073 682 G CA -0.109 45.028 45.100 0.061 0.000 0.778 682 G HN 0.443 nan 8.290 nan 0.000 0.553 683 K N -1.682 118.782 120.400 0.106 0.000 6.438 683 K HA -0.102 4.219 4.320 0.001 0.000 0.670 683 K C -1.661 175.017 176.600 0.130 0.000 2.469 683 K CA -0.137 56.199 56.287 0.083 0.000 1.912 683 K CB -0.637 31.846 32.500 -0.029 0.000 2.814 683 K HN 0.142 nan 8.250 nan 0.000 0.250 684 W N 2.991 124.290 121.300 -0.002 0.000 2.669 684 W HA 0.470 5.130 4.660 0.001 0.000 0.450 684 W C -0.162 176.306 176.519 -0.085 0.000 0.979 684 W CA 0.160 57.489 57.345 -0.026 0.000 1.254 684 W CB 0.171 29.638 29.460 0.010 0.000 1.432 684 W HN 0.508 nan 8.180 nan 0.000 0.625 685 I N -0.253 120.546 120.570 0.380 0.000 2.267 685 I HA 0.003 4.174 4.170 0.001 0.000 0.307 685 I C 1.845 177.962 176.117 -0.001 0.000 0.726 685 I CA -0.293 61.053 61.300 0.077 0.000 2.739 685 I CB -0.480 37.546 38.000 0.043 0.000 1.686 685 I HN 0.232 nan 8.210 nan 0.000 0.487 686 I N 2.478 123.069 120.570 0.035 0.000 2.093 686 I HA -0.301 3.870 4.170 0.001 0.000 0.239 686 I C 0.872 176.918 176.117 -0.118 0.000 1.026 686 I CA 1.582 62.866 61.300 -0.027 0.000 1.295 686 I CB -1.229 36.776 38.000 0.008 0.000 1.007 686 I HN 0.596 nan 8.210 nan 0.000 0.401 687 D N 2.801 123.060 120.400 -0.235 0.000 2.505 687 D HA -0.200 4.441 4.640 0.001 0.000 0.229 687 D C 0.815 176.963 176.300 -0.254 0.000 1.215 687 D CA 1.003 54.755 54.000 -0.414 0.000 0.880 687 D CB -0.024 40.147 40.800 -1.047 0.000 1.228 687 D HN 0.731 nan 8.370 nan 0.000 0.497 688 N N 1.450 120.045 118.700 -0.175 0.000 1.435 688 N HA -0.468 4.273 4.740 0.001 0.000 0.141 688 N C 1.839 177.225 175.510 -0.206 0.000 0.311 688 N CA 2.045 55.069 53.050 -0.044 0.000 1.186 688 N CB -1.193 37.506 38.487 0.354 0.000 1.415 688 N HN 0.654 nan 8.380 nan 0.000 0.421 689 I N 0.861 121.217 120.570 -0.358 0.000 4.442 689 I HA -0.446 3.724 4.170 0.001 0.000 0.102 689 I C 2.530 178.375 176.117 -0.454 0.000 0.669 689 I CA 2.772 63.750 61.300 -0.537 0.000 0.707 689 I CB -0.739 37.053 38.000 -0.345 0.000 0.598 689 I HN 0.380 nan 8.210 nan 0.000 0.214 690 I N 0.673 121.101 120.570 -0.238 0.000 2.058 690 I HA -0.322 3.849 4.170 0.001 0.000 0.235 690 I C 2.290 178.304 176.117 -0.172 0.000 1.053 690 I CA 2.046 63.251 61.300 -0.159 0.000 1.313 690 I CB -0.805 37.148 38.000 -0.078 0.000 1.039 690 I HN 0.320 nan 8.210 nan 0.000 0.396 691 D N 0.034 120.352 120.400 -0.136 0.000 2.158 691 D HA -0.162 4.478 4.640 0.001 0.000 0.197 691 D C 2.294 178.530 176.300 -0.106 0.000 0.995 691 D CA 1.696 55.638 54.000 -0.098 0.000 0.846 691 D CB -0.143 40.611 40.800 -0.077 0.000 0.941 691 D HN 0.296 nan 8.370 nan 0.000 0.456 692 S N 0.144 115.734 115.700 -0.183 0.000 2.387 692 S HA -0.013 4.458 4.470 0.001 0.000 0.226 692 S C 2.159 176.557 174.600 -0.338 0.000 1.026 692 S CA 0.167 58.251 58.200 -0.193 0.000 0.972 692 S CB 0.178 63.256 63.200 -0.203 0.000 0.814 692 S HN 0.236 nan 8.310 nan 0.000 0.477 693 I N 1.774 122.040 120.570 -0.508 0.000 2.110 693 I HA -0.156 4.015 4.170 0.001 0.000 0.236 693 I C 2.141 178.182 176.117 -0.128 0.000 1.068 693 I CA 1.194 62.266 61.300 -0.380 0.000 1.333 693 I CB -0.401 37.403 38.000 -0.326 0.000 1.054 693 I HN 0.279 nan 8.210 nan 0.000 0.402 694 E N 0.700 120.839 120.200 -0.102 0.000 2.448 694 E HA -0.236 4.115 4.350 0.001 0.000 0.203 694 E C 1.264 177.853 176.600 -0.019 0.000 1.046 694 E CA 0.766 57.141 56.400 -0.043 0.000 0.871 694 E CB -0.158 29.519 29.700 -0.039 0.000 0.790 694 E HN 0.419 nan 8.360 nan 0.000 0.545 695 K N 0.821 121.221 120.400 -0.000 0.000 2.440 695 K HA 0.071 4.392 4.320 0.001 0.000 0.206 695 K C -0.521 176.148 176.600 0.115 0.000 1.025 695 K CA -0.101 56.214 56.287 0.046 0.000 1.135 695 K CB 0.778 33.334 32.500 0.093 0.000 0.856 695 K HN -0.006 nan 8.250 nan 0.000 0.502 696 S N -1.318 114.434 115.700 0.086 0.000 2.548 696 S HA 0.272 4.743 4.470 0.001 0.000 0.276 696 S C 0.418 175.071 174.600 0.088 0.000 1.129 696 S CA -0.927 57.354 58.200 0.136 0.000 0.931 696 S CB 1.112 64.454 63.200 0.237 0.000 1.068 696 S HN 0.105 nan 8.310 nan 0.000 0.480 697 H N 1.748 120.901 119.070 0.139 0.000 2.426 697 H HA 0.108 4.665 4.556 0.001 0.000 0.298 697 H C 0.238 175.617 175.328 0.085 0.000 1.107 697 H CA 1.222 57.330 56.048 0.100 0.000 1.298 697 H CB 0.165 29.990 29.762 0.105 0.000 1.377 697 H HN 0.490 nan 8.280 nan 0.000 0.519 698 K N -0.158 120.374 120.400 0.220 0.000 2.556 698 K HA 0.340 4.661 4.320 0.001 0.000 0.274 698 K C -0.654 176.018 176.600 0.120 0.000 0.966 698 K CA -0.487 55.885 56.287 0.141 0.000 0.865 698 K CB 2.433 35.004 32.500 0.118 0.000 1.444 698 K HN -0.179 nan 8.250 nan 0.000 0.433 699 T N 0.702 115.305 114.554 0.081 0.000 2.812 699 T HA 0.417 4.768 4.350 0.001 0.000 0.282 699 T C -0.616 174.061 174.700 -0.039 0.000 0.990 699 T CA -0.598 61.526 62.100 0.040 0.000 0.960 699 T CB 1.643 70.527 68.868 0.027 0.000 0.948 699 T HN 0.165 nan 8.240 nan 0.000 0.438 700 V N 3.966 123.797 119.914 -0.139 0.000 2.417 700 V HA 0.502 4.622 4.120 0.001 0.000 0.291 700 V C -0.959 174.971 176.094 -0.274 0.000 1.024 700 V CA -0.784 61.452 62.300 -0.106 0.000 0.861 700 V CB 0.968 32.761 31.823 -0.049 0.000 0.985 700 V HN 0.819 nan 8.190 nan 0.000 0.436 701 F N 3.695 123.592 119.950 -0.089 0.000 2.361 701 F HA 0.401 4.928 4.527 0.001 0.000 0.364 701 F C 0.376 175.961 175.800 -0.358 0.000 1.117 701 F CA -0.639 57.208 58.000 -0.255 0.000 1.071 701 F CB 1.662 40.461 39.000 -0.336 0.000 1.188 701 F HN 0.189 nan 8.300 nan 0.000 0.464 702 V N 6.222 126.018 119.914 -0.196 0.000 2.287 702 V HA 0.066 4.186 4.120 0.001 0.000 0.246 702 V C 0.457 176.309 176.094 -0.403 0.000 1.165 702 V CA -0.263 61.907 62.300 -0.217 0.000 1.088 702 V CB -0.693 31.093 31.823 -0.060 0.000 1.242 702 V HN 0.536 nan 8.190 nan 0.000 0.497 703 L N 4.716 125.666 121.223 -0.455 0.000 2.461 703 L HA 0.499 4.839 4.340 0.001 0.000 0.272 703 L C 0.565 177.302 176.870 -0.222 0.000 1.197 703 L CA 0.797 55.381 54.840 -0.427 0.000 0.836 703 L CB 1.114 42.940 42.059 -0.388 0.000 1.105 703 L HN 0.864 nan 8.230 nan 0.000 0.477 704 S N 0.100 115.757 115.700 -0.072 0.000 2.688 704 S HA 0.136 4.607 4.470 0.001 0.000 0.266 704 S C 0.138 174.753 174.600 0.025 0.000 1.061 704 S CA -0.853 57.314 58.200 -0.054 0.000 0.844 704 S CB 0.732 63.896 63.200 -0.061 0.000 1.103 704 S HN 0.640 nan 8.310 nan 0.000 0.471 705 E N 0.786 120.987 120.200 0.001 0.000 2.106 705 E HA -0.108 4.243 4.350 0.001 0.000 0.192 705 E C 1.504 178.128 176.600 0.041 0.000 0.984 705 E CA 1.124 57.531 56.400 0.012 0.000 0.806 705 E CB -0.278 29.421 29.700 -0.002 0.000 0.750 705 E HN 0.527 nan 8.360 nan 0.000 0.458 706 N N 0.706 119.441 118.700 0.057 0.000 2.104 706 N HA -0.188 4.552 4.740 0.001 0.000 0.190 706 N C 1.744 177.318 175.510 0.107 0.000 1.024 706 N CA 0.999 54.092 53.050 0.072 0.000 0.853 706 N CB -0.361 38.175 38.487 0.082 0.000 1.008 706 N HN 0.150 nan 8.380 nan 0.000 0.424 707 F N 1.993 121.951 119.950 0.013 0.000 2.269 707 F HA -0.095 4.432 4.527 0.001 0.000 0.301 707 F C 1.996 177.826 175.800 0.050 0.000 1.082 707 F CA 0.615 58.648 58.000 0.055 0.000 1.360 707 F CB 0.009 39.044 39.000 0.058 0.000 1.041 707 F HN -0.244 nan 8.300 nan 0.000 0.512 708 V N 0.993 120.893 119.914 -0.023 0.000 2.255 708 V HA -0.239 3.881 4.120 0.001 0.000 0.243 708 V C 2.484 178.461 176.094 -0.194 0.000 1.038 708 V CA 1.701 63.888 62.300 -0.188 0.000 1.008 708 V CB -0.711 31.041 31.823 -0.119 0.000 0.645 708 V HN 0.124 nan 8.190 nan 0.000 0.449 709 K N 1.736 122.097 120.400 -0.064 0.000 2.001 709 K HA -0.229 4.091 4.320 0.001 0.000 0.223 709 K C 2.267 178.847 176.600 -0.032 0.000 1.055 709 K CA 2.493 58.775 56.287 -0.008 0.000 0.965 709 K CB -1.297 31.210 32.500 0.013 0.000 0.730 709 K HN 0.662 nan 8.250 nan 0.000 0.449 710 S N -0.144 115.517 115.700 -0.064 0.000 2.502 710 S HA 0.116 4.586 4.470 0.001 0.000 0.215 710 S C 1.436 175.960 174.600 -0.127 0.000 1.009 710 S CA -0.123 58.035 58.200 -0.069 0.000 0.908 710 S CB 0.399 63.580 63.200 -0.032 0.000 0.801 710 S HN 0.158 nan 8.310 nan 0.000 0.505 711 E N 0.130 120.168 120.200 -0.270 0.000 2.372 711 E HA 0.140 4.491 4.350 0.001 0.000 0.201 711 E C 1.302 177.677 176.600 -0.375 0.000 0.938 711 E CA -0.028 56.198 56.400 -0.290 0.000 0.944 711 E CB -0.307 29.291 29.700 -0.169 0.000 0.937 711 E HN 0.669 nan 8.360 nan 0.000 0.495 712 W N 2.413 123.161 121.300 -0.919 0.000 2.407 712 W HA -0.161 4.500 4.660 0.001 0.000 0.305 712 W C 1.623 178.020 176.519 -0.203 0.000 1.196 712 W CA 1.595 58.591 57.345 -0.582 0.000 1.311 712 W CB 0.156 29.152 29.460 -0.773 0.000 1.135 712 W HN 0.003 nan 8.180 nan 0.000 0.514 713 S N 1.564 117.077 115.700 -0.312 0.000 2.434 713 S HA -0.348 4.123 4.470 0.001 0.000 0.250 713 S C 1.597 176.093 174.600 -0.173 0.000 1.102 713 S CA 2.354 60.533 58.200 -0.036 0.000 1.104 713 S CB -0.687 62.551 63.200 0.063 0.000 0.957 713 S HN 0.274 nan 8.310 nan 0.000 0.456 714 K N 0.904 121.144 120.400 -0.268 0.000 1.991 714 K HA -0.015 4.305 4.320 0.001 0.000 0.207 714 K C 1.888 178.240 176.600 -0.414 0.000 1.045 714 K CA 1.572 57.669 56.287 -0.317 0.000 0.937 714 K CB -1.209 31.064 32.500 -0.378 0.000 0.720 714 K HN 0.503 nan 8.250 nan 0.000 0.438 715 Y N 2.044 122.051 120.300 -0.488 0.000 2.151 715 Y HA -0.249 4.302 4.550 0.001 0.000 0.284 715 Y C 2.774 178.234 175.900 -0.733 0.000 1.166 715 Y CA 1.737 59.486 58.100 -0.584 0.000 1.163 715 Y CB -0.546 37.455 38.460 -0.765 0.000 0.974 715 Y HN 0.240 nan 8.280 nan 0.000 0.511 716 E N 0.948 120.610 120.200 -0.896 0.000 2.049 716 E HA -0.161 4.189 4.350 0.001 0.000 0.198 716 E C 0.517 177.003 176.600 -0.190 0.000 1.007 716 E CA 1.043 57.181 56.400 -0.436 0.000 0.809 716 E CB -0.443 29.181 29.700 -0.127 0.000 0.749 716 E HN 0.362 nan 8.360 nan 0.000 0.450 732 A N 0.376 123.214 122.820 0.030 0.000 2.318 732 A HA 0.748 5.068 4.320 0.001 0.000 0.324 732 A C -0.703 176.951 177.584 0.116 0.000 1.170 732 A CA -0.275 51.817 52.037 0.092 0.000 0.810 732 A CB 0.303 19.353 19.000 0.083 0.000 1.198 732 A HN 0.536 nan 8.150 nan 0.000 0.484 733 I N 3.010 123.659 120.570 0.132 0.000 2.362 733 I HA 0.251 4.422 4.170 0.001 0.000 0.289 733 I C -0.916 175.285 176.117 0.139 0.000 0.994 733 I CA -0.624 60.737 61.300 0.102 0.000 1.158 733 I CB 1.486 39.516 38.000 0.049 0.000 1.315 733 I HN 0.445 nan 8.210 nan 0.000 0.451 734 L N 7.544 128.846 121.223 0.132 0.000 2.357 734 L HA 0.518 4.859 4.340 0.001 0.000 0.273 734 L C -0.243 176.695 176.870 0.112 0.000 1.080 734 L CA -0.126 54.781 54.840 0.112 0.000 0.803 734 L CB 1.243 43.355 42.059 0.089 0.000 1.174 734 L HN 0.398 nan 8.230 nan 0.000 0.443 735 I N 3.499 124.092 120.570 0.038 0.000 2.512 735 I HA 0.229 4.399 4.170 0.001 0.000 0.287 735 I C -1.244 174.826 176.117 -0.078 0.000 1.069 735 I CA -0.726 60.605 61.300 0.052 0.000 1.056 735 I CB 2.110 40.129 38.000 0.030 0.000 1.229 735 I HN 0.283 nan 8.210 nan 0.000 0.429 736 L N 7.142 128.357 121.223 -0.013 0.000 2.270 736 L HA 0.278 4.618 4.340 0.001 0.000 0.286 736 L C 0.324 177.089 176.870 -0.174 0.000 1.059 736 L CA 0.165 54.928 54.840 -0.127 0.000 0.839 736 L CB 0.997 43.006 42.059 -0.083 0.000 1.221 736 L HN 0.597 nan 8.230 nan 0.000 0.431 737 L N 3.547 124.572 121.223 -0.331 0.000 1.988 737 L HA 0.076 4.417 4.340 0.001 0.000 0.207 737 L C 0.956 177.681 176.870 -0.242 0.000 1.071 737 L CA 1.464 55.993 54.840 -0.519 0.000 0.744 737 L CB -0.105 41.521 42.059 -0.722 0.000 0.893 737 L HN 0.828 nan 8.230 nan 0.000 0.433 738 E N -0.132 119.960 120.200 -0.180 0.000 2.320 738 E HA 0.402 4.753 4.350 0.001 0.000 0.264 738 E C -2.622 173.927 176.600 -0.085 0.000 0.923 738 E CA -2.501 53.843 56.400 -0.093 0.000 0.796 738 E CB 1.321 30.974 29.700 -0.078 0.000 1.262 738 E HN -0.057 nan 8.360 nan 0.000 0.428 739 P HA 0.181 nan 4.420 nan 0.000 0.276 739 P C -0.597 176.662 177.300 -0.067 0.000 1.235 739 P CA 0.053 63.116 63.100 -0.061 0.000 0.772 739 P CB 0.578 32.254 31.700 -0.040 0.000 0.871 740 I N 1.736 122.252 120.570 -0.090 0.000 2.441 740 I HA 0.265 4.435 4.170 0.001 0.000 0.295 740 I C 0.665 176.737 176.117 -0.076 0.000 0.994 740 I CA -1.128 60.122 61.300 -0.083 0.000 1.144 740 I CB 1.696 39.628 38.000 -0.114 0.000 1.314 740 I HN 0.227 nan 8.210 nan 0.000 0.445 741 E N 6.397 126.566 120.200 -0.051 0.000 2.081 741 E HA 0.019 4.369 4.350 0.001 0.000 0.270 741 E C 1.066 177.637 176.600 -0.047 0.000 1.180 741 E CA -0.166 56.209 56.400 -0.042 0.000 0.926 741 E CB 0.598 30.283 29.700 -0.024 0.000 1.035 741 E HN 0.579 nan 8.360 nan 0.000 0.418 742 K N 4.424 124.788 120.400 -0.060 0.000 2.107 742 K HA -0.305 4.016 4.320 0.001 0.000 0.211 742 K C 1.303 177.882 176.600 -0.035 0.000 1.049 742 K CA 1.480 57.729 56.287 -0.063 0.000 0.927 742 K CB -0.125 32.339 32.500 -0.060 0.000 0.714 742 K HN 0.292 nan 8.250 nan 0.000 0.452 743 K N 0.801 121.187 120.400 -0.023 0.000 1.973 743 K HA -0.041 4.279 4.320 0.001 0.000 0.210 743 K C 2.365 178.965 176.600 0.000 0.000 1.045 743 K CA 1.179 57.460 56.287 -0.009 0.000 0.937 743 K CB -0.416 32.079 32.500 -0.008 0.000 0.721 743 K HN 0.301 nan 8.250 nan 0.000 0.438 744 A N 1.388 124.207 122.820 -0.001 0.000 2.266 744 A HA -0.149 4.172 4.320 0.001 0.000 0.219 744 A C 0.986 178.587 177.584 0.029 0.000 1.178 744 A CA 0.976 53.019 52.037 0.009 0.000 0.678 744 A CB -0.852 18.149 19.000 0.002 0.000 0.789 744 A HN 0.251 nan 8.150 nan 0.000 0.486 745 I N 0.824 121.411 120.570 0.028 0.000 2.352 745 I HA 0.166 4.337 4.170 0.001 0.000 0.290 745 I C -2.041 174.139 176.117 0.104 0.000 1.036 745 I CA -2.214 59.129 61.300 0.072 0.000 1.336 745 I CB 1.140 39.152 38.000 0.021 0.000 1.407 745 I HN 0.027 nan 8.210 nan 0.000 0.497 746 P HA -0.124 nan 4.420 nan 0.000 0.270 746 P C 0.088 177.427 177.300 0.064 0.000 1.216 746 P CA -0.027 63.123 63.100 0.083 0.000 0.788 746 P CB 0.481 32.203 31.700 0.037 0.000 0.883 747 Q N 1.352 121.152 119.800 0.001 0.000 2.425 747 Q HA -0.061 4.279 4.340 0.001 0.000 0.204 747 Q C 1.614 177.601 176.000 -0.023 0.000 0.933 747 Q CA 1.004 56.808 55.803 0.001 0.000 0.939 747 Q CB -0.347 28.384 28.738 -0.012 0.000 1.044 747 Q HN 0.387 nan 8.270 nan 0.000 0.513 748 R N -1.320 119.113 120.500 -0.111 0.000 2.297 748 R HA 0.111 4.452 4.340 0.001 0.000 0.197 748 R C -0.222 176.003 176.300 -0.126 0.000 0.943 748 R CA 0.171 56.160 56.100 -0.184 0.000 1.038 748 R CB -0.067 30.031 30.300 -0.336 0.000 0.957 748 R HN 0.149 nan 8.270 nan 0.000 0.484 749 F N 0.860 120.864 119.950 0.090 0.000 2.508 749 F HA 0.265 4.793 4.527 0.001 0.000 0.329 749 F C 1.023 176.904 175.800 0.135 0.000 1.198 749 F CA -1.392 56.725 58.000 0.194 0.000 1.268 749 F CB 0.511 39.643 39.000 0.221 0.000 1.584 749 F HN 0.045 nan 8.300 nan 0.000 0.570 750 C N 0.443 119.901 119.300 0.263 0.000 3.083 750 C HA -0.151 4.310 4.460 0.001 0.000 0.291 750 C C 2.924 177.987 174.990 0.121 0.000 1.277 750 C CA 0.740 59.842 59.018 0.140 0.000 1.748 750 C CB -0.492 27.298 27.740 0.084 0.000 2.149 750 C HN 0.740 nan 8.230 nan 0.000 0.480 751 K N 0.059 120.545 120.400 0.143 0.000 2.184 751 K HA -0.297 4.024 4.320 0.001 0.000 0.210 751 K C 1.738 178.351 176.600 0.023 0.000 1.048 751 K CA 1.917 58.252 56.287 0.080 0.000 0.931 751 K CB -0.450 32.082 32.500 0.054 0.000 0.718 751 K HN 0.353 nan 8.250 nan 0.000 0.465 752 L N 1.240 122.484 121.223 0.034 0.000 1.948 752 L HA -0.196 4.145 4.340 0.001 0.000 0.212 752 L C 2.211 178.897 176.870 -0.308 0.000 1.074 752 L CA 1.716 56.226 54.840 -0.550 0.000 0.753 752 L CB -0.704 40.755 42.059 -0.999 0.000 0.888 752 L HN 0.125 nan 8.230 nan 0.000 0.432 753 R N -0.313 120.087 120.500 -0.167 0.000 2.162 753 R HA -0.283 4.058 4.340 0.001 0.000 0.245 753 R C 2.399 178.645 176.300 -0.089 0.000 1.129 753 R CA 2.381 58.415 56.100 -0.110 0.000 0.940 753 R CB -0.589 29.690 30.300 -0.036 0.000 0.875 753 R HN 0.422 nan 8.270 nan 0.000 0.437 754 K N 0.480 120.849 120.400 -0.051 0.000 1.980 754 K HA -0.218 4.102 4.320 0.001 0.000 0.223 754 K C 2.056 178.636 176.600 -0.033 0.000 1.052 754 K CA 1.739 58.011 56.287 -0.025 0.000 0.974 754 K CB -0.396 32.103 32.500 -0.003 0.000 0.734 754 K HN 0.097 nan 8.250 nan 0.000 0.447 755 I N 1.649 122.191 120.570 -0.047 0.000 2.290 755 I HA -0.325 3.846 4.170 0.001 0.000 0.253 755 I C 2.153 178.230 176.117 -0.067 0.000 1.112 755 I CA 1.399 62.683 61.300 -0.027 0.000 1.377 755 I CB -0.646 37.330 38.000 -0.041 0.000 1.060 755 I HN 0.383 nan 8.210 nan 0.000 0.428 756 M N 0.216 119.724 119.600 -0.153 0.000 2.697 756 M HA -0.210 4.271 4.480 0.001 0.000 0.275 756 M C 1.984 178.239 176.300 -0.075 0.000 1.103 756 M CA 1.500 56.680 55.300 -0.199 0.000 1.077 756 M CB -1.899 30.551 32.600 -0.249 0.000 1.180 756 M HN 0.207 nan 8.290 nan 0.000 0.513 757 N N 0.189 118.854 118.700 -0.057 0.000 2.182 757 N HA -0.206 4.535 4.740 0.001 0.000 0.200 757 N C 1.514 177.060 175.510 0.060 0.000 0.989 757 N CA 2.362 55.416 53.050 0.008 0.000 0.907 757 N CB -0.877 37.607 38.487 -0.004 0.000 1.048 757 N HN 0.462 nan 8.380 nan 0.000 0.494 758 T N 0.829 115.415 114.554 0.052 0.000 2.760 758 T HA -0.162 4.189 4.350 0.001 0.000 0.269 758 T C 0.838 175.598 174.700 0.099 0.000 1.047 758 T CA 1.338 63.477 62.100 0.065 0.000 1.139 758 T CB -0.110 68.794 68.868 0.060 0.000 0.855 758 T HN 0.433 nan 8.240 nan 0.000 0.471 759 K N 0.171 120.693 120.400 0.202 0.000 3.251 759 K HA -0.137 4.183 4.320 0.001 0.000 0.282 759 K C 0.535 177.185 176.600 0.083 0.000 1.201 759 K CA 0.856 57.307 56.287 0.274 0.000 0.827 759 K CB -2.320 30.227 32.500 0.077 0.000 1.286 759 K HN 0.634 nan 8.250 nan 0.000 0.503 760 T N -1.444 113.202 114.554 0.154 0.000 3.473 760 T HA 0.163 4.514 4.350 0.001 0.000 0.247 760 T C 0.168 174.936 174.700 0.114 0.000 1.010 760 T CA -0.248 61.898 62.100 0.076 0.000 0.940 760 T CB -0.680 68.237 68.868 0.082 0.000 1.068 760 T HN 0.366 nan 8.240 nan 0.000 0.604 761 Y N -0.688 119.605 120.300 -0.012 0.000 2.587 761 Y HA 0.783 5.334 4.550 0.001 0.000 0.337 761 Y C -1.030 174.872 175.900 0.004 0.000 1.065 761 Y CA -2.284 55.809 58.100 -0.011 0.000 1.126 761 Y CB 1.229 39.668 38.460 -0.035 0.000 1.279 761 Y HN -0.029 nan 8.280 nan 0.000 0.489 762 L N 2.449 123.771 121.223 0.166 0.000 2.322 762 L HA 0.404 4.745 4.340 0.001 0.000 0.281 762 L C -0.577 176.485 176.870 0.320 0.000 1.014 762 L CA -0.667 54.258 54.840 0.141 0.000 0.815 762 L CB 1.822 43.956 42.059 0.125 0.000 1.247 762 L HN 0.811 nan 8.230 nan 0.000 0.421 763 E N 4.565 124.904 120.200 0.231 0.000 2.109 763 E HA 0.071 4.421 4.350 0.001 0.000 0.278 763 E C -1.120 175.497 176.600 0.029 0.000 0.954 763 E CA -0.697 55.811 56.400 0.179 0.000 0.779 763 E CB 1.014 30.792 29.700 0.129 0.000 1.093 763 E HN 0.537 nan 8.360 nan 0.000 0.401 764 W N 8.657 129.699 121.300 -0.430 0.000 2.303 764 W HA 0.204 4.865 4.660 0.001 0.000 0.318 764 W C -2.436 173.795 176.519 -0.480 0.000 1.362 764 W CA -1.808 54.988 57.345 -0.915 0.000 1.234 764 W CB 0.870 29.726 29.460 -1.006 0.000 1.248 764 W HN 0.424 nan 8.180 nan 0.000 0.546 765 P HA 0.018 nan 4.420 nan 0.000 0.280 765 P C 0.143 177.010 177.300 -0.721 0.000 1.244 765 P CA -0.066 62.622 63.100 -0.687 0.000 0.784 765 P CB 1.416 32.794 31.700 -0.536 0.000 0.913 766 M N 1.418 120.803 119.600 -0.357 0.000 2.628 766 M HA 0.033 4.514 4.480 0.001 0.000 0.232 766 M C -0.228 175.966 176.300 -0.178 0.000 1.128 766 M CA 0.515 55.688 55.300 -0.212 0.000 1.040 766 M CB -0.265 32.270 32.600 -0.108 0.000 1.608 766 M HN 0.192 nan 8.290 nan 0.000 0.507 767 D N 0.349 120.611 120.400 -0.230 0.000 2.454 767 D HA 0.101 4.741 4.640 0.001 0.000 0.247 767 D C 0.796 176.991 176.300 -0.175 0.000 1.129 767 D CA -0.125 53.780 54.000 -0.158 0.000 0.877 767 D CB 0.863 41.588 40.800 -0.125 0.000 1.082 767 D HN 0.056 nan 8.370 nan 0.000 0.537 768 E N 2.584 122.714 120.200 -0.117 0.000 2.200 768 E HA -0.344 4.006 4.350 0.001 0.000 0.211 768 E C 1.691 178.257 176.600 -0.057 0.000 1.048 768 E CA 1.665 58.022 56.400 -0.073 0.000 0.851 768 E CB -0.216 29.480 29.700 -0.007 0.000 0.747 768 E HN 0.676 nan 8.360 nan 0.000 0.462 769 A N 1.141 123.932 122.820 -0.049 0.000 1.883 769 A HA -0.254 4.066 4.320 0.001 0.000 0.217 769 A C 2.054 179.620 177.584 -0.030 0.000 1.186 769 A CA 1.889 53.911 52.037 -0.025 0.000 0.624 769 A CB -0.618 18.367 19.000 -0.024 0.000 0.822 769 A HN 0.317 nan 8.150 nan 0.000 0.444 770 Q N -0.755 118.997 119.800 -0.081 0.000 2.436 770 Q HA -0.072 4.269 4.340 0.001 0.000 0.209 770 Q C 2.068 178.012 176.000 -0.092 0.000 0.965 770 Q CA 0.513 56.265 55.803 -0.085 0.000 0.910 770 Q CB -0.102 28.562 28.738 -0.124 0.000 0.980 770 Q HN 0.635 nan 8.270 nan 0.000 0.491 771 R N 1.173 121.591 120.500 -0.138 0.000 2.080 771 R HA -0.212 4.128 4.340 0.001 0.000 0.236 771 R C 2.136 178.556 176.300 0.200 0.000 1.137 771 R CA 1.606 57.641 56.100 -0.109 0.000 0.943 771 R CB -0.501 29.779 30.300 -0.033 0.000 0.846 771 R HN 0.391 nan 8.270 nan 0.000 0.431 772 E N 0.496 120.846 120.200 0.250 0.000 2.197 772 E HA -0.234 4.116 4.350 0.001 0.000 0.205 772 E C 1.944 178.700 176.600 0.261 0.000 1.029 772 E CA 1.802 58.386 56.400 0.306 0.000 0.828 772 E CB -0.259 29.546 29.700 0.175 0.000 0.737 772 E HN 0.488 nan 8.360 nan 0.000 0.464 773 G N -0.122 108.766 108.800 0.147 0.000 2.408 773 G HA2 -0.228 3.733 3.960 0.001 0.000 0.215 773 G HA3 -0.228 3.733 3.960 0.001 0.000 0.215 773 G C 1.243 176.193 174.900 0.083 0.000 1.156 773 G CA 0.409 45.569 45.100 0.100 0.000 0.793 773 G HN 0.386 nan 8.290 nan 0.000 0.535 774 F N 1.171 121.048 119.950 -0.122 0.000 2.043 774 F HA -0.200 4.327 4.527 0.001 0.000 0.297 774 F C 2.356 178.051 175.800 -0.175 0.000 1.118 774 F CA 1.795 59.658 58.000 -0.229 0.000 1.202 774 F CB -0.609 38.129 39.000 -0.436 0.000 0.965 774 F HN 0.264 nan 8.300 nan 0.000 0.482 775 W N 0.439 121.731 121.300 -0.015 0.000 2.304 775 W HA -0.231 4.429 4.660 0.001 0.000 0.328 775 W C 2.466 178.851 176.519 -0.223 0.000 1.242 775 W CA 1.890 59.116 57.345 -0.198 0.000 1.243 775 W CB -1.488 27.963 29.460 -0.014 0.000 1.170 775 W HN -0.157 nan 8.180 nan 0.000 0.460 776 V N 1.492 121.494 119.914 0.148 0.000 2.285 776 V HA -0.474 3.647 4.120 0.001 0.000 0.260 776 V C 1.997 178.073 176.094 -0.031 0.000 1.089 776 V CA 2.434 64.767 62.300 0.056 0.000 1.082 776 V CB -1.164 30.707 31.823 0.081 0.000 0.681 776 V HN 0.342 nan 8.190 nan 0.000 0.452 777 N N -0.483 118.162 118.700 -0.092 0.000 2.216 777 N HA -0.086 4.655 4.740 0.001 0.000 0.183 777 N C 1.751 177.154 175.510 -0.178 0.000 1.017 777 N CA 1.450 54.428 53.050 -0.121 0.000 0.861 777 N CB -0.296 38.112 38.487 -0.130 0.000 0.986 777 N HN 0.458 nan 8.380 nan 0.000 0.428 778 L N 2.172 123.208 121.223 -0.313 0.000 2.017 778 L HA -0.095 4.245 4.340 0.001 0.000 0.208 778 L C 2.292 179.021 176.870 -0.235 0.000 1.073 778 L CA 1.554 56.198 54.840 -0.327 0.000 0.745 778 L CB -0.439 41.323 42.059 -0.496 0.000 0.894 778 L HN -0.022 nan 8.230 nan 0.000 0.432 779 R N -0.402 119.960 120.500 -0.230 0.000 2.083 779 R HA -0.154 4.186 4.340 0.001 0.000 0.237 779 R C 2.274 178.548 176.300 -0.043 0.000 1.137 779 R CA 1.445 57.400 56.100 -0.242 0.000 0.951 779 R CB -0.829 29.355 30.300 -0.194 0.000 0.851 779 R HN 0.561 nan 8.270 nan 0.000 0.434 780 A N 1.398 124.199 122.820 -0.031 0.000 1.883 780 A HA -0.194 4.127 4.320 0.001 0.000 0.217 780 A C 2.420 180.002 177.584 -0.004 0.000 1.186 780 A CA 1.940 53.980 52.037 0.005 0.000 0.624 780 A CB -0.825 18.170 19.000 -0.008 0.000 0.822 780 A HN 0.433 nan 8.150 nan 0.000 0.444 781 A N -0.110 122.685 122.820 -0.042 0.000 1.883 781 A HA -0.121 4.199 4.320 0.001 0.000 0.217 781 A C 2.162 179.740 177.584 -0.011 0.000 1.186 781 A CA 1.643 53.660 52.037 -0.034 0.000 0.624 781 A CB -0.660 18.304 19.000 -0.060 0.000 0.822 781 A HN 0.527 nan 8.150 nan 0.000 0.444 782 I N -1.081 119.472 120.570 -0.028 0.000 2.113 782 I HA -0.212 3.959 4.170 0.001 0.000 0.238 782 I C 2.294 178.474 176.117 0.105 0.000 1.070 782 I CA 1.784 63.094 61.300 0.017 0.000 1.332 782 I CB -0.258 37.686 38.000 -0.094 0.000 1.044 782 I HN 0.148 nan 8.210 nan 0.000 0.402 783 K N 1.264 121.759 120.400 0.159 0.000 2.555 783 K HA 0.001 4.322 4.320 0.001 0.000 0.193 783 K C 1.023 177.652 176.600 0.048 0.000 1.032 783 K CA 0.048 56.423 56.287 0.147 0.000 1.004 783 K CB -0.286 32.324 32.500 0.182 0.000 0.804 783 K HN 0.246 nan 8.250 nan 0.000 0.496 784 S N 0.000 115.718 115.700 0.030 0.000 2.498 784 S HA 0.000 4.471 4.470 0.001 0.000 0.327 784 S CA 0.000 58.203 58.200 0.006 0.000 1.107 784 S CB 0.000 63.203 63.200 0.005 0.000 0.593 784 S HN 0.000 nan 8.310 nan 0.000 0.517