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 2eek_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcTKH SQAHQVSLNX XSGYHFcGGS LVSKDWVVSA AHcYKSVLRV DATA SEQUENCE RLXGEHHIRV NEGTEQYISS SSVIRHPNYS SYNINNDIML IKLTKPATLN DATA SEQUENCE QYVHAVALPT XEcAAXDATM cTVSGWGNTM SSVADXGDKL QcLSLPILSH DATA SEQUENCE ADcANSYPGM ITQSMFcAYL EGKDScQGDS GGPVVcNGVX XXXLQGVVSW DATA SEQUENCE GYXGcERDHP GVYAKVcVLS GWVRDTMA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 17 V N 4.240 124.168 119.914 0.024 0.000 2.427 17 V HA 0.702 4.821 4.120 -0.003 0.000 0.286 17 V C 1.160 177.268 176.094 0.024 0.000 1.034 17 V CA 0.568 62.883 62.300 0.026 0.000 0.893 17 V CB 1.417 33.266 31.823 0.043 0.000 0.982 17 V HN 1.131 nan 8.190 nan 0.000 0.452 18 G N 3.573 112.381 108.800 0.013 0.000 2.153 18 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.252 18 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.252 18 G C 0.524 175.439 174.900 0.025 0.000 0.994 18 G CA 0.389 45.492 45.100 0.006 0.000 0.698 18 G HN 1.277 nan 8.290 nan 0.000 0.521 19 G N -0.565 108.250 108.800 0.024 0.000 2.773 19 G HA2 0.821 4.779 3.960 -0.003 0.000 0.186 19 G HA3 0.821 4.779 3.960 -0.003 0.000 0.186 19 G C -0.301 174.672 174.900 0.122 0.000 1.411 19 G CA -0.270 44.855 45.100 0.043 0.000 1.054 19 G HN 1.380 nan 8.290 nan 0.000 0.579 20 Y N -2.251 118.037 120.300 -0.019 0.000 2.544 20 Y HA 0.636 5.184 4.550 -0.004 0.000 0.342 20 Y C -0.392 175.495 175.900 -0.021 0.000 1.062 20 Y CA -1.580 56.511 58.100 -0.016 0.000 1.023 20 Y CB 1.045 39.500 38.460 -0.009 0.000 1.308 20 Y HN 0.589 nan 8.280 nan 0.000 0.457 21 E N 2.260 122.503 120.200 0.070 0.000 2.417 21 E HA 0.184 4.532 4.350 -0.003 0.000 0.261 21 E C -0.642 175.997 176.600 0.064 0.000 1.000 21 E CA -0.265 56.144 56.400 0.015 0.000 0.919 21 E CB 0.388 30.144 29.700 0.094 0.000 0.955 21 E HN 0.783 nan 8.360 nan 0.000 0.455 22 c N 3.741 122.308 118.600 -0.054 0.000 2.703 22 c HA 0.065 4.634 4.570 -0.003 0.000 0.411 22 c C 0.784 174.938 174.090 0.107 0.000 1.290 22 c CA -0.504 55.828 56.329 0.005 0.000 2.054 22 c CB 0.134 42.595 42.510 -0.082 0.000 2.732 22 c HN 0.670 nan 8.230 nan 0.000 0.650 23 T N 3.075 117.684 114.554 0.091 0.000 2.916 23 T HA 0.064 4.413 4.350 -0.003 0.000 0.303 23 T C 0.349 174.994 174.700 -0.091 0.000 1.025 23 T CA 0.024 62.132 62.100 0.014 0.000 1.142 23 T CB 0.140 69.035 68.868 0.044 0.000 0.947 23 T HN 0.530 nan 8.240 nan 0.000 0.544 24 K N 3.037 123.246 120.400 -0.318 0.000 2.466 24 K HA -0.050 4.268 4.320 -0.003 0.000 0.278 24 K C 0.451 176.901 176.600 -0.250 0.000 1.048 24 K CA 0.430 56.343 56.287 -0.623 0.000 1.088 24 K CB -0.133 31.930 32.500 -0.729 0.000 0.884 24 K HN 0.820 nan 8.250 nan 0.000 0.478 25 H N -0.461 118.652 119.070 0.073 0.000 3.080 25 H HA -0.187 4.367 4.556 -0.003 0.000 0.254 25 H C 1.120 176.510 175.328 0.104 0.000 1.179 25 H CA 0.825 56.955 56.048 0.137 0.000 1.144 25 H CB -1.690 28.222 29.762 0.250 0.000 1.261 25 H HN 0.771 nan 8.280 nan 0.000 0.333 26 S N -0.517 115.252 115.700 0.115 0.000 2.461 26 S HA -0.057 4.411 4.470 -0.003 0.000 0.228 26 S C 1.152 175.810 174.600 0.096 0.000 1.005 26 S CA 0.516 58.777 58.200 0.102 0.000 0.942 26 S CB 0.382 63.629 63.200 0.079 0.000 0.776 26 S HN 0.355 nan 8.310 nan 0.000 0.514 27 Q N 0.917 120.733 119.800 0.026 0.000 2.842 27 Q HA 0.564 4.902 4.340 -0.003 0.000 0.323 27 Q C 0.718 176.594 176.000 -0.206 0.000 1.111 27 Q CA 0.119 55.848 55.803 -0.123 0.000 1.047 27 Q CB 0.442 29.015 28.738 -0.274 0.000 1.280 27 Q HN 0.508 nan 8.270 nan 0.000 0.475 28 A N 1.118 123.978 122.820 0.066 0.000 2.186 28 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 28 A C 1.548 179.198 177.584 0.111 0.000 1.159 28 A CA 1.400 53.527 52.037 0.149 0.000 0.680 28 A CB -0.593 18.561 19.000 0.257 0.000 0.787 28 A HN 0.631 nan 8.150 nan 0.000 0.467 29 H N -1.761 117.386 119.070 0.129 0.000 2.544 29 H HA 0.115 4.671 4.556 -0.001 0.000 0.269 29 H C 0.912 176.303 175.328 0.106 0.000 0.970 29 H CA 0.672 56.787 56.048 0.111 0.000 1.219 29 H CB -0.513 29.305 29.762 0.093 0.000 1.421 29 H HN 0.504 nan 8.280 nan 0.000 0.555 30 Q N 2.747 122.303 119.800 -0.408 0.000 2.289 30 Q HA 0.284 4.622 4.340 -0.003 0.000 0.273 30 Q C -0.316 175.745 176.000 0.103 0.000 1.029 30 Q CA -0.211 55.494 55.803 -0.163 0.000 0.896 30 Q CB 0.800 29.349 28.738 -0.315 0.000 1.182 30 Q HN 0.345 nan 8.270 nan 0.000 0.385 31 V N 0.863 120.884 119.914 0.179 0.000 3.001 31 V HA 0.820 4.938 4.120 -0.003 0.000 0.314 31 V C -0.654 175.603 176.094 0.272 0.000 1.099 31 V CA -0.799 61.616 62.300 0.193 0.000 0.989 31 V CB 2.071 33.947 31.823 0.088 0.000 1.040 31 V HN 0.698 nan 8.190 nan 0.000 0.434 32 S N 2.765 118.524 115.700 0.099 0.000 2.449 32 S HA 0.670 5.138 4.470 -0.003 0.000 0.310 32 S C -0.590 173.937 174.600 -0.122 0.000 1.096 32 S CA -0.735 57.483 58.200 0.029 0.000 1.095 32 S CB 0.485 63.494 63.200 -0.319 0.000 1.007 32 S HN 0.770 nan 8.310 nan 0.000 0.474 33 L N 5.534 126.566 121.223 -0.319 0.000 2.281 33 L HA 0.455 4.794 4.340 -0.003 0.000 0.285 33 L C 0.734 177.221 176.870 -0.638 0.000 1.074 33 L CA -0.540 53.964 54.840 -0.559 0.000 0.817 33 L CB 0.521 42.004 42.059 -0.959 0.000 1.168 33 L HN 0.670 nan 8.230 nan 0.000 0.434 38 G N 0.552 109.228 108.800 -0.206 0.000 2.179 38 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.220 38 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.220 38 G C -0.200 174.798 174.900 0.163 0.000 0.990 38 G CA 0.555 45.660 45.100 0.009 0.000 0.646 38 G HN 2.039 nan 8.290 nan 0.000 0.517 39 Y N -2.970 117.381 120.300 0.085 0.000 2.717 39 Y HA 0.634 5.182 4.550 -0.003 0.000 0.345 39 Y C -0.538 175.445 175.900 0.139 0.000 1.187 39 Y CA -1.338 56.818 58.100 0.094 0.000 1.128 39 Y CB -0.004 38.505 38.460 0.082 0.000 1.360 39 Y HN 0.484 nan 8.280 nan 0.000 0.467 40 H N 2.554 121.706 119.070 0.137 0.000 2.848 40 H HA 0.357 4.911 4.556 -0.003 0.000 0.317 40 H C -0.034 175.434 175.328 0.233 0.000 1.046 40 H CA 0.403 56.463 56.048 0.020 0.000 1.470 40 H CB 0.560 30.276 29.762 -0.076 0.000 1.483 40 H HN 0.665 nan 8.280 nan 0.000 0.548 41 F N 1.061 120.644 119.950 -0.612 0.000 2.880 41 F HA 0.451 4.977 4.527 -0.003 0.000 0.346 41 F C -0.596 174.981 175.800 -0.373 0.000 1.054 41 F CA -0.641 57.171 58.000 -0.314 0.000 1.151 41 F CB 0.077 39.030 39.000 -0.079 0.000 1.066 41 F HN 0.487 nan 8.300 nan 0.000 0.566 42 c N 0.470 118.433 118.600 -1.063 0.000 3.292 42 c HA 0.730 5.298 4.570 -0.003 0.000 0.338 42 c C 0.545 174.460 174.090 -0.292 0.000 1.323 42 c CA -0.572 55.451 56.329 -0.511 0.000 1.232 42 c CB 1.142 43.395 42.510 -0.428 0.000 1.517 42 c HN 0.697 nan 8.230 nan 0.000 0.470 43 G N -0.120 108.688 108.800 0.015 0.000 2.552 43 G HA2 0.834 4.792 3.960 -0.003 0.000 0.318 43 G HA3 0.834 4.792 3.960 -0.003 0.000 0.318 43 G C -0.315 174.618 174.900 0.056 0.000 1.240 43 G CA 0.176 45.371 45.100 0.159 0.000 1.002 43 G HN 1.484 nan 8.290 nan 0.000 0.493 44 G N -1.792 107.070 108.800 0.104 0.000 2.576 44 G HA2 0.519 4.477 3.960 -0.003 0.000 0.290 44 G HA3 0.519 4.477 3.960 -0.003 0.000 0.290 44 G C -1.399 173.583 174.900 0.138 0.000 1.442 44 G CA -0.319 44.837 45.100 0.094 0.000 0.792 44 G HN 0.858 nan 8.290 nan 0.000 0.491 45 S N -0.405 115.389 115.700 0.157 0.000 2.594 45 S HA 0.490 4.959 4.470 -0.003 0.000 0.296 45 S C -0.649 174.062 174.600 0.185 0.000 1.124 45 S CA -0.494 57.834 58.200 0.213 0.000 1.011 45 S CB 1.646 64.985 63.200 0.232 0.000 1.016 45 S HN 0.753 nan 8.310 nan 0.000 0.485 46 L N 4.893 126.234 121.223 0.196 0.000 2.410 46 L HA 0.320 4.658 4.340 -0.003 0.000 0.273 46 L C 0.758 177.725 176.870 0.162 0.000 1.144 46 L CA 0.458 55.397 54.840 0.166 0.000 0.863 46 L CB 0.839 42.984 42.059 0.144 0.000 1.140 46 L HN 0.613 nan 8.230 nan 0.000 0.463 47 V N 0.893 120.899 119.914 0.154 0.000 3.477 47 V HA 0.517 4.636 4.120 -0.003 0.000 0.297 47 V C 0.330 176.499 176.094 0.124 0.000 1.433 47 V CA 0.605 62.977 62.300 0.120 0.000 1.052 47 V CB -0.828 31.048 31.823 0.088 0.000 0.895 47 V HN 0.860 nan 8.190 nan 0.000 0.438 48 S N -1.149 114.644 115.700 0.155 0.000 2.643 48 S HA 0.385 4.853 4.470 -0.003 0.000 0.266 48 S C 0.021 174.688 174.600 0.112 0.000 1.130 48 S CA -0.289 57.996 58.200 0.143 0.000 0.817 48 S CB 1.363 64.687 63.200 0.207 0.000 1.107 48 S HN 0.040 nan 8.310 nan 0.000 0.471 49 K N 0.134 120.576 120.400 0.070 0.000 2.280 49 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 49 K C 0.327 176.918 176.600 -0.015 0.000 1.047 49 K CA 1.695 57.993 56.287 0.018 0.000 0.942 49 K CB -0.187 32.313 32.500 0.000 0.000 0.739 49 K HN 0.511 nan 8.250 nan 0.000 0.457 50 D N -1.799 118.590 120.400 -0.019 0.000 2.417 50 D HA 0.039 4.678 4.640 -0.003 0.000 0.207 50 D C -0.280 175.809 176.300 -0.352 0.000 1.075 50 D CA 0.341 54.210 54.000 -0.218 0.000 0.851 50 D CB 0.432 41.028 40.800 -0.341 0.000 0.976 50 D HN 0.075 nan 8.370 nan 0.000 0.505 51 W N 0.748 122.049 121.300 0.001 0.000 2.819 51 W HA 0.514 5.175 4.660 0.002 0.000 0.337 51 W C -0.627 175.905 176.519 0.021 0.000 1.077 51 W CA -0.796 56.551 57.345 0.004 0.000 1.226 51 W CB 1.742 31.195 29.460 -0.012 0.000 1.419 51 W HN -0.458 nan 8.180 nan 0.000 0.502 52 V N 3.046 123.158 119.914 0.330 0.000 2.656 52 V HA 0.517 4.635 4.120 -0.003 0.000 0.307 52 V C -0.672 175.554 176.094 0.219 0.000 1.051 52 V CA -1.097 61.332 62.300 0.216 0.000 0.893 52 V CB 1.830 33.737 31.823 0.140 0.000 0.999 52 V HN 0.304 nan 8.190 nan 0.000 0.426 53 V N 3.483 123.501 119.914 0.174 0.000 2.435 53 V HA 0.768 4.886 4.120 -0.003 0.000 0.290 53 V C 0.185 176.366 176.094 0.144 0.000 1.030 53 V CA 0.244 62.643 62.300 0.165 0.000 0.881 53 V CB 1.740 33.650 31.823 0.145 0.000 0.983 53 V HN 0.995 nan 8.190 nan 0.000 0.445 54 S N 2.928 118.711 115.700 0.137 0.000 2.973 54 S HA 0.872 5.340 4.470 -0.003 0.000 0.317 54 S C -0.733 173.910 174.600 0.073 0.000 1.196 54 S CA 0.106 58.358 58.200 0.087 0.000 0.894 54 S CB 1.637 64.865 63.200 0.045 0.000 1.292 54 S HN 1.094 nan 8.310 nan 0.000 0.614 55 A N 0.544 123.360 122.820 -0.006 0.000 2.306 55 A HA 0.759 5.078 4.320 -0.003 0.000 0.314 55 A C 1.073 178.580 177.584 -0.127 0.000 1.164 55 A CA 0.134 52.141 52.037 -0.050 0.000 0.822 55 A CB 0.568 19.484 19.000 -0.140 0.000 1.130 55 A HN 1.317 nan 8.150 nan 0.000 0.496 56 A N 1.143 123.861 122.820 -0.170 0.000 1.972 56 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 56 A C 1.717 179.060 177.584 -0.401 0.000 1.169 56 A CA 1.690 53.484 52.037 -0.405 0.000 0.635 56 A CB -0.936 17.491 19.000 -0.955 0.000 0.810 56 A HN 1.079 nan 8.150 nan 0.000 0.446 57 H N -2.305 116.634 119.070 -0.218 0.000 2.559 57 H HA 0.008 4.562 4.556 -0.003 0.000 0.273 57 H C 1.088 176.468 175.328 0.087 0.000 1.000 57 H CA 1.183 57.232 56.048 0.000 0.000 1.195 57 H CB -0.521 29.315 29.762 0.123 0.000 1.368 57 H HN 0.387 nan 8.280 nan 0.000 0.592 58 c N 1.064 119.512 118.600 -0.254 0.000 2.754 58 c HA 0.111 4.680 4.570 -0.003 0.000 0.276 58 c C 0.715 174.895 174.090 0.149 0.000 1.264 58 c CA -0.724 55.587 56.329 -0.030 0.000 1.700 58 c CB -2.167 40.288 42.510 -0.091 0.000 1.885 58 c HN 0.549 nan 8.230 nan 0.000 0.607 59 Y N 3.053 123.342 120.300 -0.018 0.000 2.702 59 Y HA 0.214 4.762 4.550 -0.003 0.000 0.336 59 Y C 0.363 176.263 175.900 0.001 0.000 1.235 59 Y CA 1.046 59.148 58.100 0.003 0.000 1.492 59 Y CB 0.155 38.591 38.460 -0.041 0.000 1.308 59 Y HN 0.247 nan 8.280 nan 0.000 0.589 60 K N 3.213 123.061 120.400 -0.919 0.000 2.557 60 K HA 0.141 4.459 4.320 -0.003 0.000 0.257 60 K C 0.475 176.498 176.600 -0.963 0.000 0.933 60 K CA -0.029 55.828 56.287 -0.716 0.000 0.820 60 K CB 1.969 34.224 32.500 -0.408 0.000 1.330 60 K HN 0.672 nan 8.250 nan 0.000 0.432 61 S N 0.122 115.464 115.700 -0.597 0.000 2.370 61 S HA -0.076 4.393 4.470 -0.003 0.000 0.226 61 S C 0.802 175.292 174.600 -0.184 0.000 1.033 61 S CA 0.742 58.768 58.200 -0.289 0.000 1.011 61 S CB -0.086 63.091 63.200 -0.038 0.000 0.852 61 S HN 0.274 nan 8.310 nan 0.000 0.457 62 V N 1.798 121.614 119.914 -0.162 0.000 2.588 62 V HA 0.622 4.741 4.120 -0.003 0.000 0.304 62 V C -0.629 175.414 176.094 -0.084 0.000 1.042 62 V CA -0.800 61.443 62.300 -0.095 0.000 0.877 62 V CB 1.572 33.358 31.823 -0.063 0.000 0.996 62 V HN 0.407 nan 8.190 nan 0.000 0.425 63 L N 3.973 125.172 121.223 -0.040 0.000 2.431 63 L HA 0.634 4.972 4.340 -0.003 0.000 0.266 63 L C -0.330 176.544 176.870 0.007 0.000 0.978 63 L CA -0.689 54.160 54.840 0.016 0.000 0.822 63 L CB 2.583 44.676 42.059 0.058 0.000 1.310 63 L HN 0.578 nan 8.230 nan 0.000 0.409 64 R N 2.080 122.590 120.500 0.016 0.000 2.196 64 R HA 0.519 4.858 4.340 -0.003 0.000 0.340 64 R C -1.244 175.053 176.300 -0.004 0.000 1.043 64 R CA -0.468 55.640 56.100 0.013 0.000 0.883 64 R CB 1.100 31.415 30.300 0.026 0.000 1.078 64 R HN 0.444 nan 8.270 nan 0.000 0.462 65 V N 6.220 126.128 119.914 -0.010 0.000 2.406 65 V HA 0.320 4.438 4.120 -0.003 0.000 0.272 65 V C 0.374 176.435 176.094 -0.054 0.000 1.043 65 V CA -0.381 61.898 62.300 -0.034 0.000 0.915 65 V CB 1.191 33.001 31.823 -0.022 0.000 0.988 65 V HN 0.722 nan 8.190 nan 0.000 0.466 66 R N 5.122 125.563 120.500 -0.099 0.000 2.288 66 R HA 0.638 4.977 4.340 -0.003 0.000 0.326 66 R C -1.165 175.036 176.300 -0.165 0.000 0.959 66 R CA -0.565 55.407 56.100 -0.213 0.000 0.834 66 R CB 1.239 31.388 30.300 -0.251 0.000 1.157 66 R HN 0.516 nan 8.270 nan 0.000 0.470 70 E N -0.163 120.164 120.200 0.212 0.000 2.319 70 E HA 0.480 4.828 4.350 -0.003 0.000 0.268 70 E C 0.344 177.188 176.600 0.406 0.000 1.050 70 E CA -0.405 56.124 56.400 0.215 0.000 0.878 70 E CB 2.288 31.970 29.700 -0.029 0.000 1.066 70 E HN 0.345 nan 8.360 nan 0.000 0.406 71 H N 0.728 119.932 119.070 0.223 0.000 1.920 71 H HA 0.107 4.661 4.556 -0.003 0.000 0.186 71 H C -0.364 175.164 175.328 0.335 0.000 0.924 71 H CA 0.343 56.496 56.048 0.175 0.000 1.039 71 H CB 0.330 30.021 29.762 -0.119 0.000 1.126 71 H HN 0.562 nan 8.280 nan 0.000 0.379 72 H N 1.575 120.693 119.070 0.081 0.000 2.556 72 H HA 0.240 4.794 4.556 -0.003 0.000 0.310 72 H C 1.397 176.663 175.328 -0.103 0.000 1.057 72 H CA 0.002 56.047 56.048 -0.004 0.000 1.264 72 H CB 0.655 30.441 29.762 0.040 0.000 1.404 72 H HN 0.459 nan 8.280 nan 0.000 0.462 73 I N 1.605 122.066 120.570 -0.183 0.000 3.176 73 I HA 0.027 4.195 4.170 -0.003 0.000 0.275 73 I C 0.675 176.791 176.117 -0.003 0.000 1.298 73 I CA 0.561 61.680 61.300 -0.302 0.000 1.445 73 I CB 0.004 37.554 38.000 -0.749 0.000 1.075 73 I HN 0.436 nan 8.210 nan 0.000 0.482 74 R N 0.928 121.628 120.500 0.333 0.000 2.565 74 R HA 0.457 4.796 4.340 -0.003 0.000 0.347 74 R C -0.615 175.685 176.300 0.001 0.000 1.010 74 R CA -0.001 56.213 56.100 0.190 0.000 1.126 74 R CB 1.493 31.937 30.300 0.241 0.000 1.331 74 R HN 0.178 nan 8.270 nan 0.000 0.552 75 V N 1.974 121.854 119.914 -0.056 0.000 2.525 75 V HA 0.146 4.265 4.120 -0.003 0.000 0.299 75 V C -0.484 175.593 176.094 -0.028 0.000 1.034 75 V CA -1.193 61.005 62.300 -0.170 0.000 0.863 75 V CB 2.287 33.867 31.823 -0.406 0.000 0.999 75 V HN 0.107 nan 8.190 nan 0.000 0.423 76 N N 3.453 122.148 118.700 -0.009 0.000 2.406 76 N HA 0.090 4.828 4.740 -0.003 0.000 0.265 76 N C 0.807 176.328 175.510 0.018 0.000 1.203 76 N CA 0.343 53.414 53.050 0.036 0.000 0.945 76 N CB 0.827 39.330 38.487 0.027 0.000 1.165 76 N HN 0.719 nan 8.380 nan 0.000 0.485 77 E N 1.878 122.096 120.200 0.031 0.000 2.400 77 E HA 0.162 4.511 4.350 -0.003 0.000 0.195 77 E C 1.052 177.634 176.600 -0.031 0.000 1.012 77 E CA 0.410 56.815 56.400 0.009 0.000 0.875 77 E CB 0.233 29.962 29.700 0.048 0.000 0.859 77 E HN 0.788 nan 8.360 nan 0.000 0.498 78 G N 1.339 110.131 108.800 -0.014 0.000 2.176 78 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.253 78 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.253 78 G C 1.118 175.963 174.900 -0.092 0.000 0.979 78 G CA 0.872 45.955 45.100 -0.028 0.000 0.641 78 G HN 0.397 nan 8.290 nan 0.000 0.530 79 T N -2.052 112.401 114.554 -0.168 0.000 3.044 79 T HA 0.493 4.841 4.350 -0.003 0.000 0.260 79 T C 0.561 175.190 174.700 -0.118 0.000 1.019 79 T CA 0.700 62.611 62.100 -0.315 0.000 0.921 79 T CB 0.763 69.145 68.868 -0.810 0.000 1.053 79 T HN 0.391 nan 8.240 nan 0.000 0.533 80 E N 1.591 121.738 120.200 -0.089 0.000 2.349 80 E HA 0.557 4.905 4.350 -0.003 0.000 0.262 80 E C -0.368 176.116 176.600 -0.193 0.000 1.088 80 E CA -0.354 55.925 56.400 -0.201 0.000 0.899 80 E CB 0.687 30.145 29.700 -0.403 0.000 1.044 80 E HN 0.374 nan 8.360 nan 0.000 0.420 81 Q N 1.210 120.818 119.800 -0.320 0.000 2.274 81 Q HA 0.332 4.670 4.340 -0.003 0.000 0.268 81 Q C -1.492 174.333 176.000 -0.291 0.000 1.015 81 Q CA -0.614 55.094 55.803 -0.159 0.000 0.775 81 Q CB 1.476 30.175 28.738 -0.065 0.000 1.256 81 Q HN 0.499 nan 8.270 nan 0.000 0.442 82 Y N 2.842 123.132 120.300 -0.016 0.000 2.356 82 Y HA 0.523 5.071 4.550 -0.002 0.000 0.334 82 Y C -0.156 175.728 175.900 -0.027 0.000 0.958 82 Y CA -0.569 57.516 58.100 -0.025 0.000 1.196 82 Y CB 0.813 39.255 38.460 -0.029 0.000 1.137 82 Y HN 0.409 nan 8.280 nan 0.000 0.485 83 I N 3.183 123.797 120.570 0.072 0.000 2.447 83 I HA 0.316 4.485 4.170 -0.003 0.000 0.287 83 I C -0.261 175.862 176.117 0.011 0.000 1.023 83 I CA -0.907 60.410 61.300 0.029 0.000 1.083 83 I CB 1.975 39.971 38.000 -0.007 0.000 1.245 83 I HN 0.555 nan 8.210 nan 0.000 0.434 84 S N 3.837 119.539 115.700 0.004 0.000 2.592 84 S HA 0.368 4.836 4.470 -0.003 0.000 0.271 84 S C 0.328 174.909 174.600 -0.031 0.000 1.326 84 S CA -0.801 57.393 58.200 -0.010 0.000 1.024 84 S CB 1.248 64.440 63.200 -0.013 0.000 0.921 84 S HN 0.685 nan 8.310 nan 0.000 0.527 85 S N 1.333 117.014 115.700 -0.032 0.000 2.600 85 S HA 0.365 4.833 4.470 -0.003 0.000 0.265 85 S C 0.941 175.509 174.600 -0.053 0.000 1.325 85 S CA -0.158 58.014 58.200 -0.046 0.000 1.002 85 S CB 0.934 64.117 63.200 -0.029 0.000 0.921 85 S HN 1.216 nan 8.310 nan 0.000 0.554 86 S N -0.341 115.315 115.700 -0.072 0.000 2.575 86 S HA 0.348 4.816 4.470 -0.003 0.000 0.230 86 S C 0.419 174.998 174.600 -0.035 0.000 1.062 86 S CA 0.141 58.303 58.200 -0.063 0.000 0.913 86 S CB 0.015 63.157 63.200 -0.096 0.000 0.837 86 S HN 0.906 nan 8.310 nan 0.000 0.487 87 S N 0.285 115.966 115.700 -0.032 0.000 2.543 87 S HA 0.659 5.127 4.470 -0.003 0.000 0.271 87 S C -1.796 172.865 174.600 0.101 0.000 1.148 87 S CA -0.471 57.755 58.200 0.042 0.000 0.914 87 S CB 1.847 65.080 63.200 0.054 0.000 1.096 87 S HN 0.278 nan 8.310 nan 0.000 0.471 88 V N 5.694 125.708 119.914 0.168 0.000 2.444 88 V HA 0.591 4.709 4.120 -0.003 0.000 0.294 88 V C -0.733 175.588 176.094 0.378 0.000 1.022 88 V CA -0.493 61.951 62.300 0.240 0.000 0.850 88 V CB 1.318 33.206 31.823 0.109 0.000 0.992 88 V HN 0.817 nan 8.190 nan 0.000 0.426 89 I N 4.928 125.727 120.570 0.383 0.000 2.410 89 I HA 0.523 4.691 4.170 -0.003 0.000 0.286 89 I C 0.230 176.579 176.117 0.387 0.000 1.009 89 I CA -0.580 60.945 61.300 0.375 0.000 1.111 89 I CB 1.694 39.927 38.000 0.389 0.000 1.262 89 I HN 0.472 nan 8.210 nan 0.000 0.443 90 R N 3.363 123.981 120.500 0.196 0.000 2.490 90 R HA 0.235 4.573 4.340 -0.003 0.000 0.278 90 R C 0.270 176.520 176.300 -0.083 0.000 1.069 90 R CA -0.750 55.373 56.100 0.037 0.000 1.080 90 R CB 0.558 30.763 30.300 -0.159 0.000 1.030 90 R HN 0.510 nan 8.270 nan 0.000 0.491 91 H N 5.112 123.883 119.070 -0.498 0.000 3.034 91 H HA -0.016 4.538 4.556 -0.005 0.000 0.324 91 H C -1.446 173.560 175.328 -0.536 0.000 1.015 91 H CA -1.263 54.091 56.048 -1.156 0.000 1.429 91 H CB 1.169 30.382 29.762 -0.915 0.000 1.429 91 H HN 0.437 nan 8.280 nan 0.000 0.585 92 P HA -0.157 nan 4.420 nan 0.000 0.218 92 P C 0.135 177.446 177.300 0.018 0.000 1.146 92 P CA 1.481 64.483 63.100 -0.163 0.000 0.813 92 P CB 0.275 31.862 31.700 -0.187 0.000 0.778 93 N N -1.970 116.862 118.700 0.221 0.000 2.276 93 N HA 0.018 4.757 4.740 -0.003 0.000 0.212 93 N C 0.139 175.662 175.510 0.022 0.000 1.127 93 N CA -0.563 52.548 53.050 0.102 0.000 0.834 93 N CB -0.275 38.262 38.487 0.084 0.000 1.014 93 N HN 0.127 nan 8.380 nan 0.000 0.491 94 Y N 1.719 121.987 120.300 -0.052 0.000 2.597 94 Y HA 0.121 4.669 4.550 -0.004 0.000 0.336 94 Y C 0.003 175.872 175.900 -0.052 0.000 1.216 94 Y CA -0.212 57.838 58.100 -0.083 0.000 1.463 94 Y CB 0.760 39.181 38.460 -0.065 0.000 1.303 94 Y HN -0.214 nan 8.280 nan 0.000 0.576 95 S N 3.408 118.529 115.700 -0.964 0.000 2.707 95 S HA 0.283 4.751 4.470 -0.003 0.000 0.303 95 S C 0.252 174.261 174.600 -0.986 0.000 1.132 95 S CA -0.208 57.549 58.200 -0.739 0.000 1.046 95 S CB 0.394 63.407 63.200 -0.313 0.000 1.004 95 S HN 0.852 nan 8.310 nan 0.000 0.483 96 S N 4.061 119.324 115.700 -0.728 0.000 2.603 96 S HA -0.040 4.429 4.470 -0.003 0.000 0.229 96 S C 1.196 175.689 174.600 -0.178 0.000 0.972 96 S CA 0.242 58.235 58.200 -0.344 0.000 0.935 96 S CB -0.521 62.654 63.200 -0.042 0.000 0.769 96 S HN 0.865 nan 8.310 nan 0.000 0.536 97 Y N 3.504 123.631 120.300 -0.289 0.000 2.262 97 Y HA 0.147 4.695 4.550 -0.004 0.000 0.295 97 Y C 1.719 177.463 175.900 -0.260 0.000 1.121 97 Y CA 1.442 59.408 58.100 -0.224 0.000 1.144 97 Y CB -0.140 38.210 38.460 -0.182 0.000 1.043 97 Y HN 0.512 nan 8.280 nan 0.000 0.528 98 N N -0.314 118.199 118.700 -0.311 0.000 2.187 98 N HA 0.121 4.859 4.740 -0.003 0.000 0.212 98 N C -0.267 175.001 175.510 -0.404 0.000 1.152 98 N CA 0.332 53.126 53.050 -0.428 0.000 0.872 98 N CB 0.608 38.984 38.487 -0.185 0.000 1.025 98 N HN 0.132 nan 8.380 nan 0.000 0.514 99 I N 0.686 121.044 120.570 -0.353 0.000 6.379 99 I HA -0.299 3.869 4.170 -0.003 0.000 0.126 99 I C -0.361 175.726 176.117 -0.050 0.000 1.821 99 I CA 0.539 61.720 61.300 -0.198 0.000 2.063 99 I CB -2.985 34.829 38.000 -0.310 0.000 3.472 99 I HN 0.549 nan 8.210 nan 0.000 0.177 100 N N 2.628 121.253 118.700 -0.125 0.000 2.530 100 N HA 0.136 4.874 4.740 -0.003 0.000 0.277 100 N C 0.692 176.200 175.510 -0.004 0.000 1.168 100 N CA -0.302 52.722 53.050 -0.043 0.000 0.979 100 N CB 0.484 38.926 38.487 -0.076 0.000 1.141 100 N HN 0.288 nan 8.380 nan 0.000 0.459 101 N N 1.871 120.560 118.700 -0.018 0.000 2.725 101 N HA -0.208 4.530 4.740 -0.003 0.000 0.251 101 N C -1.209 174.339 175.510 0.063 0.000 1.031 101 N CA 0.688 53.659 53.050 -0.131 0.000 0.720 101 N CB -0.967 37.251 38.487 -0.448 0.000 0.930 101 N HN 0.650 nan 8.380 nan 0.000 0.543 102 D N 1.155 121.666 120.400 0.185 0.000 2.600 102 D HA 0.367 5.005 4.640 -0.003 0.000 0.226 102 D C 0.123 176.494 176.300 0.118 0.000 1.119 102 D CA 0.187 54.334 54.000 0.245 0.000 1.051 102 D CB -0.262 40.733 40.800 0.325 0.000 1.106 102 D HN 0.504 nan 8.370 nan 0.000 0.491 103 I N 2.107 122.711 120.570 0.057 0.000 2.827 103 I HA 0.416 4.585 4.170 -0.003 0.000 0.298 103 I C -1.407 174.786 176.117 0.126 0.000 1.235 103 I CA -0.891 60.477 61.300 0.114 0.000 1.021 103 I CB 1.534 39.650 38.000 0.194 0.000 1.259 103 I HN 0.192 nan 8.210 nan 0.000 0.427 104 M N 6.005 125.738 119.600 0.222 0.000 2.578 104 M HA 0.582 5.060 4.480 -0.003 0.000 0.276 104 M C -2.327 174.189 176.300 0.360 0.000 1.245 104 M CA -0.834 54.657 55.300 0.319 0.000 0.871 104 M CB 2.389 35.110 32.600 0.202 0.000 1.722 104 M HN 0.415 nan 8.290 nan 0.000 0.473 105 L N 2.208 123.674 121.223 0.405 0.000 2.334 105 L HA 0.700 5.038 4.340 -0.003 0.000 0.276 105 L C -1.184 175.928 176.870 0.403 0.000 1.014 105 L CA -0.788 54.250 54.840 0.331 0.000 0.815 105 L CB 2.269 44.392 42.059 0.108 0.000 1.268 105 L HN 0.679 nan 8.230 nan 0.000 0.428 106 I N 3.030 123.839 120.570 0.398 0.000 2.418 106 I HA 0.316 4.484 4.170 -0.003 0.000 0.287 106 I C -0.345 175.865 176.117 0.156 0.000 1.008 106 I CA -0.593 60.857 61.300 0.249 0.000 1.104 106 I CB 1.874 39.954 38.000 0.134 0.000 1.264 106 I HN 0.481 nan 8.210 nan 0.000 0.438 107 K N 7.204 127.531 120.400 -0.122 0.000 2.201 107 K HA 0.550 4.868 4.320 -0.003 0.000 0.278 107 K C -0.876 175.514 176.600 -0.350 0.000 1.027 107 K CA -0.545 55.342 56.287 -0.666 0.000 0.909 107 K CB 0.973 32.849 32.500 -1.039 0.000 1.062 107 K HN 0.555 nan 8.250 nan 0.000 0.465 108 L N 3.958 124.978 121.223 -0.338 0.000 2.371 108 L HA 0.118 4.457 4.340 -0.003 0.000 0.272 108 L C 1.849 178.607 176.870 -0.186 0.000 1.124 108 L CA -0.468 54.258 54.840 -0.191 0.000 0.816 108 L CB 1.229 43.204 42.059 -0.141 0.000 1.129 108 L HN 0.908 nan 8.230 nan 0.000 0.448 109 T N -0.604 113.878 114.554 -0.119 0.000 2.881 109 T HA -0.113 4.235 4.350 -0.003 0.000 0.270 109 T C 0.476 175.122 174.700 -0.089 0.000 1.068 109 T CA 0.828 62.869 62.100 -0.098 0.000 1.131 109 T CB -0.236 68.595 68.868 -0.062 0.000 0.871 109 T HN 0.695 nan 8.240 nan 0.000 0.479 110 K N 0.830 121.180 120.400 -0.082 0.000 2.469 110 K HA 0.604 4.922 4.320 -0.003 0.000 0.254 110 K C -3.425 173.131 176.600 -0.074 0.000 0.939 110 K CA -2.637 53.609 56.287 -0.068 0.000 0.812 110 K CB 1.856 34.331 32.500 -0.042 0.000 1.301 110 K HN -0.162 nan 8.250 nan 0.000 0.433 111 P HA 0.004 nan 4.420 nan 0.000 0.268 111 P C -0.572 176.700 177.300 -0.046 0.000 1.205 111 P CA -0.138 62.923 63.100 -0.064 0.000 0.771 111 P CB 1.021 32.691 31.700 -0.051 0.000 0.858 112 A N 3.161 125.955 122.820 -0.043 0.000 2.351 112 A HA 0.402 4.721 4.320 -0.003 0.000 0.257 112 A C 0.339 177.897 177.584 -0.043 0.000 1.087 112 A CA -0.072 51.943 52.037 -0.037 0.000 0.798 112 A CB -0.267 18.715 19.000 -0.031 0.000 1.033 112 A HN 0.505 nan 8.150 nan 0.000 0.488 113 T N 2.794 117.321 114.554 -0.045 0.000 2.743 113 T HA 0.442 4.790 4.350 -0.003 0.000 0.293 113 T C -0.004 174.633 174.700 -0.105 0.000 0.945 113 T CA -0.002 62.063 62.100 -0.058 0.000 1.030 113 T CB 0.030 68.874 68.868 -0.039 0.000 0.912 113 T HN 0.404 nan 8.240 nan 0.000 0.483 114 L N 5.391 126.522 121.223 -0.153 0.000 2.331 114 L HA 0.477 4.815 4.340 -0.003 0.000 0.278 114 L C 0.541 177.219 176.870 -0.321 0.000 1.106 114 L CA -0.558 54.086 54.840 -0.328 0.000 0.824 114 L CB 0.215 42.051 42.059 -0.371 0.000 1.142 114 L HN 0.756 nan 8.230 nan 0.000 0.443 115 N N 1.327 119.795 118.700 -0.387 0.000 3.588 115 N HA 0.052 4.791 4.740 -0.003 0.000 0.340 115 N C 0.124 175.531 175.510 -0.172 0.000 1.609 115 N CA -0.802 52.117 53.050 -0.219 0.000 0.811 115 N CB 0.257 38.633 38.487 -0.185 0.000 2.184 115 N HN 0.283 nan 8.380 nan 0.000 0.577 116 Q N -1.512 118.067 119.800 -0.369 0.000 2.291 116 Q HA 0.035 4.374 4.340 -0.003 0.000 0.206 116 Q C 0.085 175.793 176.000 -0.488 0.000 0.976 116 Q CA 1.909 57.420 55.803 -0.487 0.000 0.875 116 Q CB -0.266 27.983 28.738 -0.815 0.000 0.927 116 Q HN 0.670 nan 8.270 nan 0.000 0.450 117 Y N -2.471 117.805 120.300 -0.040 0.000 2.445 117 Y HA 0.404 4.952 4.550 -0.003 0.000 0.247 117 Y C -0.273 175.637 175.900 0.016 0.000 1.129 117 Y CA -0.650 57.392 58.100 -0.098 0.000 1.251 117 Y CB 0.959 39.199 38.460 -0.367 0.000 1.176 117 Y HN -0.213 nan 8.280 nan 0.000 0.522 118 V N 0.703 120.651 119.914 0.057 0.000 2.524 118 V HA 0.439 4.557 4.120 -0.003 0.000 0.297 118 V C -1.304 174.702 176.094 -0.147 0.000 1.035 118 V CA -0.864 61.444 62.300 0.013 0.000 0.867 118 V CB 1.602 33.409 31.823 -0.028 0.000 1.004 118 V HN 0.208 nan 8.190 nan 0.000 0.426 119 H N 1.599 120.718 119.070 0.082 0.000 3.046 119 H HA 0.749 5.303 4.556 -0.004 0.000 0.363 119 H C -0.038 175.364 175.328 0.123 0.000 1.203 119 H CA -0.055 56.042 56.048 0.082 0.000 1.169 119 H CB 1.846 31.651 29.762 0.071 0.000 1.851 119 H HN 0.898 nan 8.280 nan 0.000 0.546 120 A N 1.826 124.787 122.820 0.235 0.000 2.322 120 A HA 0.510 4.828 4.320 -0.003 0.000 0.269 120 A C -0.428 177.242 177.584 0.144 0.000 1.094 120 A CA -0.413 51.731 52.037 0.179 0.000 0.807 120 A CB 0.700 19.778 19.000 0.130 0.000 1.047 120 A HN 0.410 nan 8.150 nan 0.000 0.487 121 V N 1.458 121.418 119.914 0.075 0.000 2.532 121 V HA 0.657 4.775 4.120 -0.003 0.000 0.295 121 V C 0.695 176.770 176.094 -0.031 0.000 1.041 121 V CA -0.172 62.090 62.300 -0.064 0.000 0.926 121 V CB 1.316 32.934 31.823 -0.341 0.000 0.992 121 V HN 1.437 nan 8.190 nan 0.000 0.457 122 A N 6.530 129.325 122.820 -0.042 0.000 2.462 122 A HA 0.500 4.819 4.320 -0.003 0.000 0.243 122 A C -0.183 177.387 177.584 -0.024 0.000 1.076 122 A CA -0.150 51.873 52.037 -0.023 0.000 0.773 122 A CB -0.086 18.899 19.000 -0.025 0.000 1.010 122 A HN 0.901 nan 8.150 nan 0.000 0.493 123 L N 4.031 125.248 121.223 -0.011 0.000 2.375 123 L HA 0.371 4.709 4.340 -0.003 0.000 0.271 123 L C -1.651 175.216 176.870 -0.006 0.000 1.107 123 L CA -1.734 53.104 54.840 -0.004 0.000 0.806 123 L CB 1.300 43.354 42.059 -0.008 0.000 1.146 123 L HN 0.579 nan 8.230 nan 0.000 0.447 124 P HA 0.222 nan 4.420 nan 0.000 0.282 124 P C -0.900 176.400 177.300 0.000 0.000 1.249 124 P CA -0.302 62.795 63.100 -0.004 0.000 0.806 124 P CB 1.485 33.184 31.700 -0.002 0.000 0.984 128 c N 1.916 120.491 118.600 -0.041 0.000 2.700 128 c HA 0.582 5.150 4.570 -0.003 0.000 0.397 128 c C 0.990 175.025 174.090 -0.093 0.000 1.301 128 c CA -0.117 56.170 56.329 -0.070 0.000 2.219 128 c CB -0.145 42.326 42.510 -0.065 0.000 2.699 128 c HN 0.733 nan 8.230 nan 0.000 0.669 129 A N 1.714 124.447 122.820 -0.145 0.000 2.303 129 A HA 0.731 5.049 4.320 -0.003 0.000 0.317 129 A C 0.234 177.727 177.584 -0.151 0.000 1.149 129 A CA -0.051 51.898 52.037 -0.146 0.000 0.822 129 A CB 0.431 19.322 19.000 -0.182 0.000 1.131 129 A HN 1.249 nan 8.150 nan 0.000 0.493 133 A N 0.090 122.878 122.820 -0.053 0.000 3.553 133 A HA -0.186 4.132 4.320 -0.003 0.000 0.261 133 A C 0.723 178.276 177.584 -0.051 0.000 1.096 133 A CA 1.452 53.461 52.037 -0.046 0.000 1.308 133 A CB -2.125 16.856 19.000 -0.031 0.000 1.084 133 A HN 0.510 nan 8.150 nan 0.000 0.914 134 T N 1.077 115.590 114.554 -0.068 0.000 2.902 134 T HA 0.399 4.747 4.350 -0.003 0.000 0.301 134 T C 0.145 174.808 174.700 -0.061 0.000 1.012 134 T CA 1.092 63.153 62.100 -0.067 0.000 1.151 134 T CB 0.564 69.377 68.868 -0.092 0.000 0.946 134 T HN 0.599 nan 8.240 nan 0.000 0.542 135 M N 4.229 123.806 119.600 -0.038 0.000 2.180 135 M HA 0.398 4.876 4.480 -0.003 0.000 0.358 135 M C -0.812 175.476 176.300 -0.019 0.000 1.233 135 M CA -0.222 55.065 55.300 -0.021 0.000 1.114 135 M CB -0.445 32.157 32.600 0.004 0.000 1.594 135 M HN 0.754 nan 8.290 nan 0.000 0.467 136 c N 1.141 119.731 118.600 -0.017 0.000 3.256 136 c HA 0.898 5.467 4.570 -0.003 0.000 0.361 136 c C -0.344 173.757 174.090 0.019 0.000 1.665 136 c CA -0.709 55.612 56.329 -0.013 0.000 1.445 136 c CB 2.370 44.854 42.510 -0.043 0.000 2.144 136 c HN 0.797 nan 8.230 nan 0.000 0.448 137 T N 0.597 115.162 114.554 0.017 0.000 2.886 137 T HA 0.603 4.952 4.350 -0.003 0.000 0.292 137 T C -1.213 173.492 174.700 0.009 0.000 1.012 137 T CA -0.263 61.860 62.100 0.039 0.000 0.982 137 T CB 1.660 70.568 68.868 0.067 0.000 1.018 137 T HN 0.660 nan 8.240 nan 0.000 0.451 138 V N 3.159 123.070 119.914 -0.005 0.000 2.769 138 V HA 0.942 5.061 4.120 -0.003 0.000 0.312 138 V C -0.817 175.246 176.094 -0.052 0.000 1.061 138 V CA -0.320 61.975 62.300 -0.007 0.000 0.931 138 V CB 1.975 33.810 31.823 0.019 0.000 1.010 138 V HN 1.124 nan 8.190 nan 0.000 0.433 139 S N 3.696 119.354 115.700 -0.070 0.000 2.618 139 S HA 1.037 5.506 4.470 -0.003 0.000 0.277 139 S C -0.399 174.059 174.600 -0.237 0.000 1.138 139 S CA -0.148 57.932 58.200 -0.199 0.000 0.844 139 S CB 1.774 64.817 63.200 -0.262 0.000 1.127 139 S HN 2.051 nan 8.310 nan 0.000 0.474 140 G N -0.415 108.143 108.800 -0.404 0.000 2.328 140 G HA2 0.397 4.355 3.960 -0.003 0.000 0.295 140 G HA3 0.397 4.355 3.960 -0.003 0.000 0.295 140 G C -1.422 173.174 174.900 -0.508 0.000 1.413 140 G CA -0.767 44.091 45.100 -0.404 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.546 141 W N 1.275 122.462 121.300 -0.189 0.000 3.067 141 W HA 0.396 5.054 4.660 -0.003 0.000 0.417 141 W C 1.068 177.497 176.519 -0.150 0.000 1.029 141 W CA -0.143 57.027 57.345 -0.291 0.000 1.992 141 W CB 0.738 29.825 29.460 -0.623 0.000 1.122 141 W HN 0.807 nan 8.180 nan 0.000 0.681 142 G N 1.321 110.187 108.800 0.109 0.000 2.611 142 G HA2 0.001 3.960 3.960 -0.003 0.000 0.273 142 G HA3 0.001 3.960 3.960 -0.003 0.000 0.273 142 G C 0.401 175.348 174.900 0.078 0.000 1.305 142 G CA -0.555 44.625 45.100 0.134 0.000 1.010 142 G HN -0.075 nan 8.290 nan 0.000 0.509 143 N N -0.333 118.416 118.700 0.081 0.000 2.407 143 N HA 0.023 4.761 4.740 -0.003 0.000 0.250 143 N C 1.328 176.859 175.510 0.035 0.000 1.236 143 N CA 0.931 54.015 53.050 0.056 0.000 0.879 143 N CB 1.224 39.747 38.487 0.059 0.000 1.088 143 N HN 0.632 nan 8.380 nan 0.000 0.450 144 T N -2.201 112.367 114.554 0.024 0.000 2.985 144 T HA 0.157 4.506 4.350 -0.003 0.000 0.254 144 T C 0.904 175.616 174.700 0.020 0.000 1.021 144 T CA -0.138 61.969 62.100 0.013 0.000 0.957 144 T CB -0.014 68.854 68.868 -0.001 0.000 1.047 144 T HN 0.533 nan 8.240 nan 0.000 0.511 145 M N 1.233 120.848 119.600 0.026 0.000 2.682 145 M HA -0.170 4.308 4.480 -0.003 0.000 0.196 145 M C 0.106 176.418 176.300 0.021 0.000 0.542 145 M CA 0.665 55.981 55.300 0.027 0.000 0.593 145 M CB -2.151 30.468 32.600 0.032 0.000 2.183 145 M HN 0.526 nan 8.290 nan 0.000 0.663 146 S N -1.787 113.923 115.700 0.018 0.000 2.550 146 S HA 0.615 5.084 4.470 -0.003 0.000 0.270 146 S C 0.448 175.056 174.600 0.014 0.000 1.145 146 S CA -0.155 58.054 58.200 0.015 0.000 0.852 146 S CB 2.151 65.358 63.200 0.013 0.000 1.119 146 S HN 0.166 nan 8.310 nan 0.000 0.465 147 S N 1.600 117.309 115.700 0.015 0.000 2.503 147 S HA 0.075 4.544 4.470 -0.003 0.000 0.215 147 S C 1.595 176.205 174.600 0.017 0.000 1.003 147 S CA 0.357 58.567 58.200 0.016 0.000 0.910 147 S CB 0.118 63.328 63.200 0.017 0.000 0.790 147 S HN 0.537 nan 8.310 nan 0.000 0.514 148 V N 1.497 121.421 119.914 0.016 0.000 2.453 148 V HA 0.121 4.239 4.120 -0.003 0.000 0.247 148 V C 1.117 177.222 176.094 0.017 0.000 1.048 148 V CA 1.210 63.520 62.300 0.017 0.000 1.049 148 V CB -0.600 31.233 31.823 0.017 0.000 0.672 148 V HN 0.481 nan 8.190 nan 0.000 0.457 149 A N 0.490 123.317 122.820 0.011 0.000 2.258 149 A HA 0.504 4.822 4.320 -0.003 0.000 0.316 149 A C -0.357 177.222 177.584 -0.008 0.000 1.279 149 A CA -0.417 51.621 52.037 0.002 0.000 0.876 149 A CB 0.513 19.511 19.000 -0.004 0.000 1.170 149 A HN 0.273 nan 8.150 nan 0.000 0.520 153 D N 1.059 121.401 120.400 -0.096 0.000 2.348 153 D HA 0.095 4.733 4.640 -0.003 0.000 0.216 153 D C 0.877 177.009 176.300 -0.280 0.000 0.970 153 D CA 0.774 54.635 54.000 -0.232 0.000 0.889 153 D CB 0.326 40.867 40.800 -0.432 0.000 0.912 153 D HN 0.334 nan 8.370 nan 0.000 0.524 154 K N 0.700 120.962 120.400 -0.229 0.000 2.206 154 K HA 0.248 4.567 4.320 -0.003 0.000 0.264 154 K C -0.464 175.905 176.600 -0.384 0.000 0.967 154 K CA -1.112 54.974 56.287 -0.335 0.000 0.844 154 K CB 2.258 34.601 32.500 -0.262 0.000 1.099 154 K HN -0.132 nan 8.250 nan 0.000 0.441 155 L N 3.771 124.607 121.223 -0.646 0.000 2.628 155 L HA -0.098 4.240 4.340 -0.003 0.000 0.274 155 L C -0.374 176.158 176.870 -0.563 0.000 1.209 155 L CA 1.092 55.357 54.840 -0.958 0.000 0.930 155 L CB 0.093 41.628 42.059 -0.874 0.000 1.183 155 L HN 0.465 nan 8.230 nan 0.000 0.492 156 Q N 4.329 123.809 119.800 -0.534 0.000 2.222 156 Q HA 0.405 4.743 4.340 -0.003 0.000 0.252 156 Q C -0.765 174.970 176.000 -0.441 0.000 0.926 156 Q CA -0.322 55.249 55.803 -0.386 0.000 0.899 156 Q CB 1.864 30.438 28.738 -0.273 0.000 1.250 156 Q HN 0.713 nan 8.270 nan 0.000 0.441 157 c N 1.888 120.124 118.600 -0.607 0.000 2.614 157 c HA 0.800 5.368 4.570 -0.003 0.000 0.320 157 c C -0.832 172.827 174.090 -0.718 0.000 1.200 157 c CA -0.597 55.299 56.329 -0.721 0.000 1.700 157 c CB 1.562 43.489 42.510 -0.972 0.000 2.275 157 c HN 0.764 nan 8.230 nan 0.000 0.492 158 L N 2.162 123.215 121.223 -0.284 0.000 2.543 158 L HA 0.499 4.837 4.340 -0.003 0.000 0.265 158 L C -0.520 176.443 176.870 0.155 0.000 0.945 158 L CA 0.286 55.138 54.840 0.021 0.000 0.869 158 L CB 1.878 43.966 42.059 0.048 0.000 1.294 158 L HN 0.667 nan 8.230 nan 0.000 0.405 159 S N 5.745 121.614 115.700 0.283 0.000 2.523 159 S HA 0.859 5.327 4.470 -0.003 0.000 0.275 159 S C -0.569 174.179 174.600 0.247 0.000 1.281 159 S CA -0.446 57.887 58.200 0.221 0.000 1.050 159 S CB 0.529 63.854 63.200 0.208 0.000 0.937 159 S HN 0.718 nan 8.310 nan 0.000 0.492 160 L N 1.207 122.501 121.223 0.119 0.000 2.506 160 L HA 0.808 5.146 4.340 -0.003 0.000 0.257 160 L C -3.196 173.613 176.870 -0.102 0.000 0.964 160 L CA -2.345 52.488 54.840 -0.013 0.000 0.836 160 L CB 2.654 44.694 42.059 -0.032 0.000 1.384 160 L HN 0.322 nan 8.230 nan 0.000 0.410 161 P HA 0.430 nan 4.420 nan 0.000 0.290 161 P C -0.630 176.606 177.300 -0.108 0.000 1.275 161 P CA -0.477 62.541 63.100 -0.137 0.000 0.841 161 P CB 2.088 33.703 31.700 -0.141 0.000 1.042 162 I N 2.406 122.932 120.570 -0.073 0.000 2.588 162 I HA 0.121 4.289 4.170 -0.003 0.000 0.283 162 I C 0.744 176.854 176.117 -0.011 0.000 1.119 162 I CA -0.249 61.034 61.300 -0.028 0.000 1.419 162 I CB 0.168 38.066 38.000 -0.169 0.000 1.394 162 I HN 0.129 nan 8.210 nan 0.000 0.562 163 L N 5.293 126.553 121.223 0.061 0.000 2.344 163 L HA 0.356 4.694 4.340 -0.003 0.000 0.272 163 L C 0.613 177.524 176.870 0.068 0.000 1.035 163 L CA -0.633 54.231 54.840 0.041 0.000 0.807 163 L CB 1.642 43.725 42.059 0.040 0.000 1.237 163 L HN 0.673 nan 8.230 nan 0.000 0.442 164 S N -1.186 114.541 115.700 0.045 0.000 2.584 164 S HA -0.053 4.415 4.470 -0.003 0.000 0.270 164 S C 0.939 175.601 174.600 0.104 0.000 1.346 164 S CA -0.092 58.149 58.200 0.067 0.000 1.018 164 S CB 0.599 63.825 63.200 0.044 0.000 0.899 164 S HN 0.749 nan 8.310 nan 0.000 0.542 165 H N 2.223 121.326 119.070 0.054 0.000 2.456 165 H HA 0.046 4.601 4.556 -0.002 0.000 0.296 165 H C 2.027 177.391 175.328 0.059 0.000 1.079 165 H CA 1.950 58.041 56.048 0.072 0.000 1.322 165 H CB -0.685 29.117 29.762 0.066 0.000 1.388 165 H HN 0.780 nan 8.280 nan 0.000 0.538 166 A N 0.511 123.338 122.820 0.012 0.000 1.883 166 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 166 A C 2.131 179.668 177.584 -0.079 0.000 1.186 166 A CA 1.897 53.912 52.037 -0.037 0.000 0.624 166 A CB -0.476 18.534 19.000 0.017 0.000 0.822 166 A HN 0.547 nan 8.150 nan 0.000 0.444 167 D N -0.879 119.493 120.400 -0.048 0.000 2.144 167 D HA -0.112 4.527 4.640 -0.003 0.000 0.200 167 D C 1.998 178.251 176.300 -0.078 0.000 0.978 167 D CA 1.201 55.169 54.000 -0.053 0.000 0.833 167 D CB -0.534 40.249 40.800 -0.028 0.000 0.961 167 D HN 0.431 nan 8.370 nan 0.000 0.470 168 c N 1.087 119.645 118.600 -0.071 0.000 2.432 168 c HA -0.058 4.510 4.570 -0.003 0.000 0.277 168 c C 2.914 176.964 174.090 -0.066 0.000 1.249 168 c CA 1.327 57.637 56.329 -0.032 0.000 1.725 168 c CB -0.953 41.563 42.510 0.010 0.000 2.028 168 c HN 0.362 nan 8.230 nan 0.000 0.477 169 A N -0.094 122.592 122.820 -0.222 0.000 2.067 169 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 169 A C 1.849 179.389 177.584 -0.074 0.000 1.158 169 A CA 1.825 53.767 52.037 -0.158 0.000 0.661 169 A CB -0.808 18.027 19.000 -0.275 0.000 0.801 169 A HN 0.846 nan 8.150 nan 0.000 0.452 170 N N -0.287 118.357 118.700 -0.095 0.000 2.171 170 N HA -0.092 4.646 4.740 -0.003 0.000 0.184 170 N C 1.796 177.237 175.510 -0.116 0.000 1.021 170 N CA 1.294 54.295 53.050 -0.081 0.000 0.854 170 N CB -0.046 38.395 38.487 -0.078 0.000 0.994 170 N HN 0.420 nan 8.380 nan 0.000 0.426 171 S N -0.195 115.386 115.700 -0.198 0.000 2.395 171 S HA -0.022 4.447 4.470 -0.003 0.000 0.225 171 S C -0.127 174.163 174.600 -0.516 0.000 1.027 171 S CA 0.929 58.879 58.200 -0.417 0.000 0.965 171 S CB 0.011 62.822 63.200 -0.650 0.000 0.812 171 S HN 0.315 nan 8.310 nan 0.000 0.482 172 Y N 1.050 121.380 120.300 0.051 0.000 2.658 172 Y HA 0.422 4.970 4.550 -0.003 0.000 0.362 172 Y C -2.982 172.970 175.900 0.087 0.000 1.017 172 Y CA -3.465 54.703 58.100 0.113 0.000 1.134 172 Y CB -0.157 38.444 38.460 0.235 0.000 1.144 172 Y HN 0.012 nan 8.280 nan 0.000 0.655 173 P HA 0.081 nan 4.420 nan 0.000 0.260 173 P C 0.980 178.347 177.300 0.111 0.000 1.185 173 P CA 1.393 64.553 63.100 0.100 0.000 0.763 173 P CB 0.597 32.334 31.700 0.060 0.000 0.776 174 G N 3.199 112.061 108.800 0.105 0.000 2.153 174 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.252 174 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.252 174 G C 0.599 175.555 174.900 0.094 0.000 0.994 174 G CA 0.441 45.596 45.100 0.093 0.000 0.698 174 G HN 0.506 nan 8.290 nan 0.000 0.521 175 M N -0.634 119.051 119.600 0.143 0.000 2.304 175 M HA 0.360 4.838 4.480 -0.003 0.000 0.281 175 M C 0.259 176.695 176.300 0.228 0.000 1.014 175 M CA 0.152 55.525 55.300 0.122 0.000 1.054 175 M CB 0.682 33.359 32.600 0.129 0.000 1.551 175 M HN 0.047 nan 8.290 nan 0.000 0.548 176 I N 2.318 123.047 120.570 0.266 0.000 2.304 176 I HA 0.208 4.376 4.170 -0.003 0.000 0.291 176 I C 0.836 177.122 176.117 0.281 0.000 1.018 176 I CA 0.034 61.515 61.300 0.302 0.000 1.260 176 I CB 0.357 38.529 38.000 0.287 0.000 1.390 176 I HN 0.192 nan 8.210 nan 0.000 0.475 177 T N 3.034 117.720 114.554 0.219 0.000 2.880 177 T HA 0.273 4.621 4.350 -0.003 0.000 0.279 177 T C 0.854 175.628 174.700 0.123 0.000 0.990 177 T CA -0.567 61.620 62.100 0.144 0.000 0.938 177 T CB 1.403 70.326 68.868 0.092 0.000 1.206 177 T HN 0.436 nan 8.240 nan 0.000 0.573 178 Q N 0.413 120.246 119.800 0.056 0.000 2.436 178 Q HA 0.038 4.376 4.340 -0.003 0.000 0.209 178 Q C 2.047 178.088 176.000 0.068 0.000 0.965 178 Q CA 1.025 56.844 55.803 0.027 0.000 0.910 178 Q CB -0.252 28.483 28.738 -0.005 0.000 0.980 178 Q HN 0.864 nan 8.270 nan 0.000 0.491 179 S N -1.553 114.194 115.700 0.080 0.000 2.597 179 S HA 0.310 4.778 4.470 -0.003 0.000 0.224 179 S C 0.671 175.357 174.600 0.144 0.000 0.955 179 S CA -0.284 57.970 58.200 0.089 0.000 0.933 179 S CB 0.060 63.274 63.200 0.024 0.000 0.788 179 S HN 0.077 nan 8.310 nan 0.000 0.488 180 M N 1.307 121.013 119.600 0.177 0.000 2.644 180 M HA 0.720 5.198 4.480 -0.003 0.000 0.304 180 M C -1.238 175.234 176.300 0.287 0.000 1.215 180 M CA -1.050 54.356 55.300 0.177 0.000 0.871 180 M CB 2.368 35.064 32.600 0.161 0.000 1.740 180 M HN 0.341 nan 8.290 nan 0.000 0.464 181 F N -1.039 118.976 119.950 0.109 0.000 2.665 181 F HA 0.731 5.257 4.527 -0.001 0.000 0.308 181 F C -1.775 174.096 175.800 0.117 0.000 1.112 181 F CA -1.304 56.764 58.000 0.113 0.000 0.972 181 F CB 0.627 39.681 39.000 0.089 0.000 1.295 181 F HN 0.521 nan 8.300 nan 0.000 0.440 182 c N 2.666 121.441 118.600 0.291 0.000 2.370 182 c HA 0.940 5.508 4.570 -0.003 0.000 0.354 182 c C 0.122 174.401 174.090 0.314 0.000 1.218 182 c CA 0.126 56.562 56.329 0.178 0.000 2.154 182 c CB 0.565 43.151 42.510 0.126 0.000 2.391 182 c HN 1.093 nan 8.230 nan 0.000 0.540 183 A N 2.462 125.436 122.820 0.255 0.000 2.547 183 A HA 0.597 4.915 4.320 -0.003 0.000 0.279 183 A C -1.423 176.211 177.584 0.083 0.000 1.088 183 A CA -0.400 51.727 52.037 0.149 0.000 0.796 183 A CB 0.221 19.251 19.000 0.051 0.000 1.308 183 A HN 0.782 nan 8.150 nan 0.000 0.415 184 Y N 3.095 123.433 120.300 0.063 0.000 2.436 184 Y HA 0.254 4.802 4.550 -0.002 0.000 0.343 184 Y C 1.370 177.284 175.900 0.024 0.000 1.008 184 Y CA -0.305 57.819 58.100 0.039 0.000 1.241 184 Y CB 0.798 39.279 38.460 0.035 0.000 1.153 184 Y HN 0.652 nan 8.280 nan 0.000 0.521 185 L N 2.330 123.612 121.223 0.097 0.000 2.275 185 L HA -0.157 4.181 4.340 -0.003 0.000 0.215 185 L C 2.187 179.081 176.870 0.040 0.000 1.119 185 L CA 1.018 55.882 54.840 0.040 0.000 0.790 185 L CB -0.176 41.884 42.059 0.002 0.000 0.919 185 L HN 0.717 nan 8.230 nan 0.000 0.443 186 E N 1.227 121.477 120.200 0.084 0.000 2.511 186 E HA 0.024 4.372 4.350 -0.003 0.000 0.196 186 E C 0.777 177.402 176.600 0.042 0.000 1.066 186 E CA 0.684 57.112 56.400 0.048 0.000 0.871 186 E CB -0.057 29.675 29.700 0.053 0.000 0.863 186 E HN 0.279 nan 8.360 nan 0.000 0.520 187 G N 2.091 110.941 108.800 0.083 0.000 3.391 187 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.675 187 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.675 187 G C -0.698 174.230 174.900 0.047 0.000 0.899 187 G CA 0.053 45.196 45.100 0.072 0.000 0.755 187 G HN 0.292 nan 8.290 nan 0.000 0.475 188 K N 0.448 120.863 120.400 0.026 0.000 7.396 188 K HA 0.009 4.327 4.320 -0.003 0.000 0.647 188 K C -0.259 176.468 176.600 0.212 0.000 2.584 188 K CA 1.553 57.876 56.287 0.060 0.000 1.938 188 K CB -0.085 32.342 32.500 -0.122 0.000 1.962 188 K HN 1.299 nan 8.250 nan 0.000 0.295 189 D N -0.171 120.331 120.400 0.170 0.000 2.926 189 D HA 0.228 4.866 4.640 -0.003 0.000 0.282 189 D C -1.087 175.291 176.300 0.130 0.000 1.201 189 D CA 0.231 54.339 54.000 0.180 0.000 0.735 189 D CB 0.946 41.841 40.800 0.158 0.000 1.257 189 D HN 0.386 nan 8.370 nan 0.000 0.428 190 S N -0.191 115.591 115.700 0.137 0.000 2.681 190 S HA 0.781 5.250 4.470 -0.003 0.000 0.270 190 S C 0.120 174.758 174.600 0.063 0.000 1.209 190 S CA -0.428 57.832 58.200 0.100 0.000 0.988 190 S CB 1.436 64.721 63.200 0.141 0.000 1.006 190 S HN 0.817 nan 8.310 nan 0.000 0.558 191 c N -0.449 118.185 118.600 0.057 0.000 3.293 191 c HA 0.523 5.092 4.570 -0.003 0.000 0.362 191 c C -1.423 172.711 174.090 0.074 0.000 1.539 191 c CA -0.545 55.818 56.329 0.057 0.000 1.201 191 c CB 0.658 43.204 42.510 0.061 0.000 1.770 191 c HN 1.014 nan 8.230 nan 0.000 0.440 192 Q N 0.841 120.687 119.800 0.077 0.000 2.283 192 Q HA 0.419 4.757 4.340 -0.003 0.000 0.301 192 Q C 0.996 177.079 176.000 0.139 0.000 1.063 192 Q CA 2.017 57.881 55.803 0.102 0.000 0.952 192 Q CB 0.141 28.930 28.738 0.085 0.000 1.166 192 Q HN 1.539 nan 8.270 nan 0.000 0.381 193 G N 2.327 111.234 108.800 0.179 0.000 2.254 193 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.225 193 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.225 193 G C 0.519 175.598 174.900 0.298 0.000 1.003 193 G CA 0.129 45.384 45.100 0.258 0.000 0.622 193 G HN 0.624 nan 8.290 nan 0.000 0.507 194 D N 1.194 121.707 120.400 0.190 0.000 2.333 194 D HA 0.194 4.832 4.640 -0.003 0.000 0.208 194 D C 1.347 177.733 176.300 0.142 0.000 0.984 194 D CA 0.750 54.841 54.000 0.152 0.000 0.873 194 D CB 0.092 40.949 40.800 0.094 0.000 0.935 194 D HN 0.379 nan 8.370 nan 0.000 0.521 195 S N -0.275 115.515 115.700 0.151 0.000 2.599 195 S HA 0.235 4.704 4.470 -0.003 0.000 0.303 195 S C 1.611 176.251 174.600 0.067 0.000 1.267 195 S CA 0.854 59.150 58.200 0.159 0.000 1.055 195 S CB 0.761 64.136 63.200 0.293 0.000 0.790 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.064 110.895 108.800 0.051 0.000 2.234 196 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.260 196 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.260 196 G C 0.479 175.426 174.900 0.078 0.000 0.987 196 G CA 0.093 45.204 45.100 0.018 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.532 197 G N 0.818 109.681 108.800 0.104 0.000 2.651 197 G HA2 0.564 4.522 3.960 -0.003 0.000 0.260 197 G HA3 0.564 4.522 3.960 -0.003 0.000 0.260 197 G C -1.848 173.135 174.900 0.139 0.000 1.216 197 G CA -0.068 45.101 45.100 0.114 0.000 0.913 197 G HN 0.422 nan 8.290 nan 0.000 0.535 198 P HA 0.415 nan 4.420 nan 0.000 0.287 198 P C -1.045 176.319 177.300 0.108 0.000 1.270 198 P CA -0.537 62.655 63.100 0.153 0.000 0.844 198 P CB 2.181 34.030 31.700 0.247 0.000 1.068 199 V N 2.720 122.676 119.914 0.071 0.000 2.419 199 V HA 0.190 4.308 4.120 -0.003 0.000 0.287 199 V C 0.090 176.191 176.094 0.012 0.000 1.017 199 V CA -0.632 61.665 62.300 -0.006 0.000 0.844 199 V CB 1.830 33.585 31.823 -0.113 0.000 1.011 199 V HN 0.269 nan 8.190 nan 0.000 0.429 200 V N 3.772 123.688 119.914 0.002 0.000 2.435 200 V HA 0.476 4.594 4.120 -0.003 0.000 0.290 200 V C -0.146 175.932 176.094 -0.027 0.000 1.030 200 V CA -0.361 61.921 62.300 -0.030 0.000 0.881 200 V CB 1.725 33.514 31.823 -0.058 0.000 0.983 200 V HN 0.942 nan 8.190 nan 0.000 0.445 201 c N 3.727 122.303 118.600 -0.041 0.000 2.346 201 c HA 0.440 5.008 4.570 -0.003 0.000 0.326 201 c C 0.762 174.827 174.090 -0.041 0.000 1.224 201 c CA -1.103 55.199 56.329 -0.044 0.000 1.408 201 c CB -0.251 42.218 42.510 -0.069 0.000 2.089 201 c HN 1.090 nan 8.230 nan 0.000 0.456 202 N N 1.775 120.457 118.700 -0.029 0.000 2.727 202 N HA -0.177 4.561 4.740 -0.003 0.000 0.249 202 N C 0.983 176.475 175.510 -0.031 0.000 1.048 202 N CA 0.914 53.948 53.050 -0.027 0.000 0.714 202 N CB -0.879 37.590 38.487 -0.031 0.000 0.959 202 N HN 1.498 nan 8.380 nan 0.000 0.544 203 G N -2.628 106.152 108.800 -0.034 0.000 2.148 203 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.254 203 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.254 203 G C 0.161 175.021 174.900 -0.067 0.000 0.981 203 G CA 0.504 45.576 45.100 -0.047 0.000 0.670 203 G HN 0.439 nan 8.290 nan 0.000 0.528 210 Q N 2.504 122.326 119.800 0.037 0.000 2.378 210 Q HA 0.509 4.847 4.340 -0.003 0.000 0.216 210 Q C 0.544 176.693 176.000 0.248 0.000 0.892 210 Q CA 0.776 56.617 55.803 0.064 0.000 0.931 210 Q CB 1.921 30.626 28.738 -0.055 0.000 1.086 210 Q HN 0.764 nan 8.270 nan 0.000 0.528 211 G N -0.290 108.664 108.800 0.258 0.000 2.690 211 G HA2 0.540 4.498 3.960 -0.003 0.000 0.291 211 G HA3 0.540 4.498 3.960 -0.003 0.000 0.291 211 G C -1.544 173.480 174.900 0.205 0.000 1.403 211 G CA -0.337 44.955 45.100 0.320 0.000 0.864 211 G HN -0.081 nan 8.290 nan 0.000 0.480 212 V N 0.681 120.726 119.914 0.219 0.000 2.531 212 V HA 0.339 4.457 4.120 -0.003 0.000 0.301 212 V C 0.251 176.491 176.094 0.244 0.000 1.034 212 V CA -0.749 61.674 62.300 0.204 0.000 0.865 212 V CB 1.763 33.682 31.823 0.161 0.000 0.995 212 V HN 0.649 nan 8.190 nan 0.000 0.424 213 V N 4.116 124.181 119.914 0.251 0.000 2.475 213 V HA 0.044 4.162 4.120 -0.003 0.000 0.292 213 V C 1.144 177.257 176.094 0.032 0.000 1.003 213 V CA 1.243 63.604 62.300 0.101 0.000 1.120 213 V CB 0.600 32.498 31.823 0.125 0.000 0.937 213 V HN 1.078 nan 8.190 nan 0.000 0.476 214 S N 5.369 120.973 115.700 -0.161 0.000 2.783 214 S HA 0.349 4.817 4.470 -0.003 0.000 0.205 214 S C 0.135 174.778 174.600 0.072 0.000 0.910 214 S CA 0.130 58.372 58.200 0.070 0.000 0.861 214 S CB 0.448 63.688 63.200 0.066 0.000 0.830 214 S HN 0.877 nan 8.310 nan 0.000 0.630 215 W N -0.382 120.729 121.300 -0.315 0.000 2.874 215 W HA 0.646 5.303 4.660 -0.004 0.000 0.403 215 W C -0.436 175.875 176.519 -0.345 0.000 1.144 215 W CA -0.471 56.680 57.345 -0.324 0.000 1.175 215 W CB 0.315 29.567 29.460 -0.347 0.000 1.483 215 W HN 0.623 nan 8.180 nan 0.000 0.591 216 G N -0.422 108.388 108.800 0.016 0.000 2.338 216 G HA2 0.397 4.355 3.960 -0.003 0.000 0.295 216 G HA3 0.397 4.355 3.960 -0.003 0.000 0.295 216 G C -2.857 172.125 174.900 0.138 0.000 1.461 216 G CA -0.885 44.140 45.100 -0.124 0.000 0.817 216 G HN 0.759 nan 8.290 nan 0.000 0.556 220 c N 0.925 119.622 118.600 0.162 0.000 3.359 220 c HA 0.781 5.349 4.570 -0.003 0.000 0.194 220 c C -0.246 173.923 174.090 0.133 0.000 1.659 220 c CA -0.428 55.979 56.329 0.129 0.000 1.338 220 c CB -1.330 41.233 42.510 0.089 0.000 2.109 220 c HN 0.644 nan 8.230 nan 0.000 0.518 221 E N -0.146 120.138 120.200 0.140 0.000 2.565 221 E HA 0.066 4.414 4.350 -0.003 0.000 0.289 221 E C -1.067 175.522 176.600 -0.018 0.000 1.182 221 E CA -0.799 55.646 56.400 0.074 0.000 0.932 221 E CB 0.663 30.455 29.700 0.154 0.000 1.145 221 E HN 0.378 nan 8.360 nan 0.000 0.440 222 R N 1.768 122.207 120.500 -0.101 0.000 2.585 222 R HA 0.005 4.343 4.340 -0.003 0.000 0.275 222 R C -0.251 175.890 176.300 -0.265 0.000 1.018 222 R CA 0.650 56.673 56.100 -0.129 0.000 1.072 222 R CB 0.004 30.231 30.300 -0.122 0.000 0.953 222 R HN 0.566 nan 8.270 nan 0.000 0.419 223 D N 0.680 120.983 120.400 -0.163 0.000 2.983 223 D HA -0.210 4.428 4.640 -0.003 0.000 0.225 223 D C -0.631 175.591 176.300 -0.131 0.000 1.174 223 D CA 1.439 55.329 54.000 -0.183 0.000 0.831 223 D CB -1.044 39.617 40.800 -0.233 0.000 1.104 223 D HN 0.724 nan 8.370 nan 0.000 0.421 224 H N -0.682 118.322 119.070 -0.109 0.000 2.379 224 H HA 0.212 4.766 4.556 -0.003 0.000 0.229 224 H C -2.144 173.239 175.328 0.091 0.000 1.423 224 H CA -1.482 54.539 56.048 -0.046 0.000 1.375 224 H CB 1.178 30.987 29.762 0.079 0.000 1.592 224 H HN 0.074 nan 8.280 nan 0.000 0.507 225 P HA 0.064 nan 4.420 nan 0.000 0.274 225 P C 0.781 178.157 177.300 0.126 0.000 1.246 225 P CA -0.184 63.004 63.100 0.146 0.000 0.795 225 P CB 1.284 33.038 31.700 0.089 0.000 1.006 226 G N 0.255 109.082 108.800 0.045 0.000 2.491 226 G HA2 0.383 4.341 3.960 -0.003 0.000 0.242 226 G HA3 0.383 4.341 3.960 -0.003 0.000 0.242 226 G C -0.486 174.124 174.900 -0.485 0.000 1.266 226 G CA -0.362 44.590 45.100 -0.248 0.000 0.844 226 G HN 0.352 nan 8.290 nan 0.000 0.571 227 V N 2.061 121.381 119.914 -0.990 0.000 2.435 227 V HA 0.476 4.594 4.120 -0.003 0.000 0.290 227 V C -0.894 174.512 176.094 -1.147 0.000 1.030 227 V CA -0.592 61.063 62.300 -1.075 0.000 0.881 227 V CB 0.933 31.610 31.823 -1.910 0.000 0.983 227 V HN 0.629 nan 8.190 nan 0.000 0.445 228 Y N 1.517 121.386 120.300 -0.719 0.000 2.499 228 Y HA 0.723 5.271 4.550 -0.003 0.000 0.347 228 Y C 0.486 176.117 175.900 -0.449 0.000 0.987 228 Y CA -0.934 56.782 58.100 -0.640 0.000 1.044 228 Y CB 1.751 39.621 38.460 -0.983 0.000 1.245 228 Y HN 0.723 nan 8.280 nan 0.000 0.461 229 A N 2.288 125.103 122.820 -0.009 0.000 2.488 229 A HA 0.218 4.536 4.320 -0.003 0.000 0.249 229 A C 0.094 177.801 177.584 0.205 0.000 1.083 229 A CA -0.510 51.587 52.037 0.101 0.000 0.768 229 A CB 0.007 19.088 19.000 0.136 0.000 1.017 229 A HN 0.728 nan 8.150 nan 0.000 0.496 230 K N 3.534 124.103 120.400 0.281 0.000 2.183 230 K HA 0.315 4.633 4.320 -0.003 0.000 0.272 230 K C 0.700 177.448 176.600 0.246 0.000 1.113 230 K CA -0.370 56.166 56.287 0.414 0.000 0.949 230 K CB 0.065 32.780 32.500 0.357 0.000 1.365 230 K HN 0.502 nan 8.250 nan 0.000 0.420 231 V N 3.071 123.132 119.914 0.245 0.000 2.392 231 V HA -0.372 3.747 4.120 -0.003 0.000 0.249 231 V C 2.358 178.528 176.094 0.127 0.000 1.059 231 V CA 1.935 64.339 62.300 0.174 0.000 1.051 231 V CB -1.141 30.775 31.823 0.155 0.000 0.658 231 V HN 1.000 nan 8.190 nan 0.000 0.455 232 c N -1.089 117.567 118.600 0.092 0.000 2.419 232 c HA -0.013 4.556 4.570 -0.003 0.000 0.283 232 c C 2.342 176.471 174.090 0.065 0.000 1.373 232 c CA 0.433 56.793 56.329 0.052 0.000 1.781 232 c CB -1.491 41.022 42.510 0.005 0.000 1.886 232 c HN 0.351 nan 8.230 nan 0.000 0.520 233 V N 0.513 120.480 119.914 0.087 0.000 3.471 233 V HA 0.161 4.280 4.120 -0.003 0.000 0.258 233 V C 2.075 178.242 176.094 0.122 0.000 1.192 233 V CA 1.071 63.422 62.300 0.086 0.000 1.116 233 V CB -0.170 31.698 31.823 0.075 0.000 0.792 233 V HN 0.602 nan 8.190 nan 0.000 0.459 234 L N 0.054 121.369 121.223 0.153 0.000 2.693 234 L HA 0.119 4.458 4.340 -0.003 0.000 0.235 234 L C 2.330 179.369 176.870 0.281 0.000 1.127 234 L CA 0.664 55.648 54.840 0.239 0.000 0.914 234 L CB -0.016 42.178 42.059 0.226 0.000 1.193 234 L HN 0.386 nan 8.230 nan 0.000 0.502 235 S N -0.190 115.614 115.700 0.173 0.000 2.447 235 S HA -0.079 4.390 4.470 -0.003 0.000 0.233 235 S C 2.037 176.686 174.600 0.080 0.000 1.006 235 S CA 0.886 59.154 58.200 0.114 0.000 0.957 235 S CB -0.573 62.665 63.200 0.063 0.000 0.773 235 S HN 0.405 nan 8.310 nan 0.000 0.507 236 G N 0.714 109.581 108.800 0.112 0.000 2.421 236 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.216 236 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.216 236 G C 1.099 176.043 174.900 0.072 0.000 1.171 236 G CA 0.696 45.842 45.100 0.077 0.000 0.775 236 G HN 0.653 nan 8.290 nan 0.000 0.543 237 W N 1.224 122.523 121.300 -0.002 0.000 2.358 237 W HA -0.097 4.560 4.660 -0.004 0.000 0.303 237 W C 2.442 178.900 176.519 -0.102 0.000 1.208 237 W CA 1.798 59.105 57.345 -0.063 0.000 1.274 237 W CB -0.435 28.972 29.460 -0.088 0.000 1.138 237 W HN 0.041 nan 8.180 nan 0.000 0.515 238 V N 1.611 121.415 119.914 -0.183 0.000 2.255 238 V HA -0.345 3.773 4.120 -0.003 0.000 0.247 238 V C 2.516 178.293 176.094 -0.529 0.000 1.051 238 V CA 2.502 64.519 62.300 -0.472 0.000 1.018 238 V CB -1.017 30.730 31.823 -0.127 0.000 0.641 238 V HN 0.169 nan 8.190 nan 0.000 0.445 239 R N -0.120 120.199 120.500 -0.302 0.000 2.081 239 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 239 R C 2.086 178.203 176.300 -0.306 0.000 1.131 239 R CA 1.766 57.707 56.100 -0.264 0.000 0.960 239 R CB -0.486 29.731 30.300 -0.139 0.000 0.856 239 R HN 0.531 nan 8.270 nan 0.000 0.436 240 D N -0.348 119.867 120.400 -0.308 0.000 2.117 240 D HA -0.097 4.541 4.640 -0.003 0.000 0.198 240 D C 1.788 177.864 176.300 -0.374 0.000 0.982 240 D CA 1.452 55.289 54.000 -0.271 0.000 0.828 240 D CB -0.311 40.370 40.800 -0.199 0.000 0.967 240 D HN 0.162 nan 8.370 nan 0.000 0.464 241 T N 0.657 114.827 114.554 -0.640 0.000 2.867 241 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 241 T C 2.055 176.347 174.700 -0.680 0.000 1.057 241 T CA 0.754 62.441 62.100 -0.690 0.000 1.136 241 T CB -0.077 68.126 68.868 -1.109 0.000 0.874 241 T HN 0.162 nan 8.240 nan 0.000 0.466 242 M N 0.753 119.853 119.600 -0.833 0.000 2.296 242 M HA 0.133 4.611 4.480 -0.003 0.000 0.265 242 M C 1.449 177.618 176.300 -0.218 0.000 1.064 242 M CA 0.383 55.164 55.300 -0.866 0.000 1.109 242 M CB -0.350 31.737 32.600 -0.855 0.000 1.396 242 M HN 0.187 nan 8.290 nan 0.000 0.430 243 A N 0.000 122.706 122.820 -0.191 0.000 2.254 243 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 243 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 243 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486