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 2wpk_1_S DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVEVKITV DATA SEQUENCE AXXGEHNIEE TEHTEQKRNV IRIIPHHNFN AATYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD YTNIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT ITNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.020 176.094 -0.123 0.000 1.182 16 V CA 0.000 62.254 62.300 -0.078 0.000 1.235 16 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 17 V N 2.923 122.776 119.914 -0.101 0.000 2.427 17 V HA 0.742 4.875 4.120 0.022 0.000 0.286 17 V C 1.208 177.219 176.094 -0.138 0.000 1.034 17 V CA 0.743 62.951 62.300 -0.154 0.000 0.893 17 V CB 1.188 32.968 31.823 -0.071 0.000 0.982 17 V HN 1.668 nan 8.190 nan 0.000 0.452 18 G N 3.604 112.287 108.800 -0.195 0.000 2.198 18 G HA2 -0.155 3.819 3.960 0.022 0.000 0.260 18 G HA3 -0.155 3.819 3.960 0.022 0.000 0.260 18 G C 0.478 175.286 174.900 -0.154 0.000 1.025 18 G CA 0.341 45.348 45.100 -0.154 0.000 0.769 18 G HN 1.292 nan 8.290 nan 0.000 0.507 19 G N -1.213 107.485 108.800 -0.169 0.000 2.736 19 G HA2 0.743 4.716 3.960 0.022 0.000 0.229 19 G HA3 0.743 4.716 3.960 0.022 0.000 0.229 19 G C -0.275 174.502 174.900 -0.204 0.000 1.380 19 G CA -0.157 44.822 45.100 -0.201 0.000 1.040 19 G HN 0.475 nan 8.290 nan 0.000 0.568 20 E N -0.760 119.288 120.200 -0.254 0.000 2.416 20 E HA 0.285 4.648 4.350 0.022 0.000 0.273 20 E C -1.555 175.069 176.600 0.040 0.000 0.935 20 E CA -0.850 55.478 56.400 -0.120 0.000 0.784 20 E CB 1.918 31.541 29.700 -0.128 0.000 1.301 20 E HN 0.305 nan 8.360 nan 0.000 0.454 21 D N 1.049 121.506 120.400 0.096 0.000 2.414 21 D HA 0.288 4.941 4.640 0.022 0.000 0.242 21 D C -0.311 176.153 176.300 0.274 0.000 1.129 21 D CA 0.062 54.136 54.000 0.123 0.000 0.885 21 D CB 0.975 41.832 40.800 0.095 0.000 1.198 21 D HN 0.450 nan 8.370 nan 0.000 0.437 22 A N 2.607 125.557 122.820 0.217 0.000 2.287 22 A HA 0.374 4.707 4.320 0.022 0.000 0.273 22 A C 0.365 178.096 177.584 0.245 0.000 1.091 22 A CA -0.470 51.677 52.037 0.182 0.000 0.817 22 A CB 0.587 19.704 19.000 0.196 0.000 1.069 22 A HN 0.451 nan 8.150 nan 0.000 0.492 23 K N 0.562 121.007 120.400 0.074 0.000 2.098 23 K HA 0.443 4.776 4.320 0.022 0.000 0.258 23 K C -2.706 173.838 176.600 -0.093 0.000 0.973 23 K CA -1.743 54.555 56.287 0.018 0.000 0.898 23 K CB 0.700 33.149 32.500 -0.086 0.000 1.057 23 K HN 0.347 nan 8.250 nan 0.000 0.447 24 P HA -0.093 nan 4.420 nan 0.000 0.264 24 P C 0.483 177.750 177.300 -0.055 0.000 1.183 24 P CA 1.121 64.020 63.100 -0.334 0.000 0.763 24 P CB 0.384 31.896 31.700 -0.312 0.000 0.807 25 G N 2.402 111.230 108.800 0.047 0.000 2.189 25 G HA2 -0.368 3.605 3.960 0.022 0.000 0.267 25 G HA3 -0.368 3.605 3.960 0.022 0.000 0.267 25 G C 1.106 175.786 174.900 -0.366 0.000 0.975 25 G CA 0.559 45.562 45.100 -0.160 0.000 0.644 25 G HN 0.580 nan 8.290 nan 0.000 0.537 26 Q N -1.020 118.533 119.800 -0.412 0.000 2.167 26 Q HA 0.174 4.528 4.340 0.022 0.000 0.202 26 Q C 0.327 175.570 176.000 -1.261 0.000 0.970 26 Q CA 0.908 56.235 55.803 -0.794 0.000 0.855 26 Q CB 0.010 28.215 28.738 -0.888 0.000 0.911 26 Q HN 0.605 nan 8.270 nan 0.000 0.438 27 F N 0.375 119.947 119.950 -0.630 0.000 2.531 27 F HA 0.319 4.860 4.527 0.023 0.000 0.333 27 F C -1.857 173.280 175.800 -1.105 0.000 1.292 27 F CA -1.894 55.441 58.000 -1.107 0.000 1.184 27 F CB 1.585 40.186 39.000 -0.664 0.000 1.426 27 F HN 0.047 nan 8.300 nan 0.000 0.559 28 P HA -0.122 nan 4.420 nan 0.000 0.234 28 P C 0.718 177.871 177.300 -0.244 0.000 1.167 28 P CA 1.032 63.867 63.100 -0.442 0.000 0.763 28 P CB -0.158 31.358 31.700 -0.307 0.000 0.835 29 W N -0.584 120.776 121.300 0.100 0.000 3.077 29 W HA 0.364 5.037 4.660 0.021 0.000 0.266 29 W C 0.746 177.339 176.519 0.122 0.000 1.300 29 W CA -0.483 56.919 57.345 0.094 0.000 1.586 29 W CB -1.398 28.105 29.460 0.073 0.000 1.103 29 W HN -0.150 nan 8.180 nan 0.000 0.652 30 Q N 2.937 122.743 119.800 0.010 0.000 2.337 30 Q HA 0.340 4.693 4.340 0.022 0.000 0.270 30 Q C -0.176 175.957 176.000 0.222 0.000 1.002 30 Q CA -0.051 55.842 55.803 0.151 0.000 0.888 30 Q CB 1.133 29.885 28.738 0.023 0.000 1.222 30 Q HN 0.242 nan 8.270 nan 0.000 0.400 31 V N 1.513 121.576 119.914 0.248 0.000 3.141 31 V HA 0.876 5.010 4.120 0.022 0.000 0.312 31 V C -1.203 175.013 176.094 0.203 0.000 1.157 31 V CA -0.952 61.467 62.300 0.197 0.000 1.041 31 V CB 1.823 33.705 31.823 0.099 0.000 1.071 31 V HN 0.628 nan 8.190 nan 0.000 0.441 32 V N 2.038 121.944 119.914 -0.014 0.000 2.960 32 V HA 0.692 4.825 4.120 0.022 0.000 0.315 32 V C -0.877 175.100 176.094 -0.196 0.000 1.087 32 V CA -0.814 61.397 62.300 -0.150 0.000 0.982 32 V CB 1.917 33.406 31.823 -0.557 0.000 1.039 32 V HN 0.901 nan 8.190 nan 0.000 0.437 33 L N 5.065 126.107 121.223 -0.303 0.000 2.341 33 L HA 0.611 4.964 4.340 0.022 0.000 0.278 33 L C -0.468 176.230 176.870 -0.287 0.000 1.005 33 L CA -0.426 54.196 54.840 -0.363 0.000 0.818 33 L CB 1.815 43.465 42.059 -0.683 0.000 1.259 33 L HN 0.687 nan 8.230 nan 0.000 0.418 34 N N 1.082 119.788 118.700 0.009 0.000 2.335 34 N HA 0.835 5.588 4.740 0.022 0.000 0.304 34 N C -0.029 175.680 175.510 0.332 0.000 1.135 34 N CA -0.476 52.680 53.050 0.178 0.000 0.817 34 N CB 2.672 41.180 38.487 0.035 0.000 1.294 34 N HN 0.758 nan 8.380 nan 0.000 0.497 35 G N 0.332 109.292 108.800 0.266 0.000 2.818 35 G HA2 0.128 4.101 3.960 0.022 0.000 0.109 35 G HA3 0.128 4.101 3.960 0.022 0.000 0.109 35 G C -0.964 173.920 174.900 -0.027 0.000 1.206 35 G CA -0.445 44.706 45.100 0.086 0.000 1.243 35 G HN 0.387 nan 8.290 nan 0.000 0.609 39 D N 2.285 122.747 120.400 0.103 0.000 2.304 39 D HA 0.633 5.287 4.640 0.022 0.000 0.247 39 D C 0.756 177.119 176.300 0.105 0.000 1.089 39 D CA 1.074 55.129 54.000 0.091 0.000 0.910 39 D CB 1.420 42.230 40.800 0.017 0.000 1.199 39 D HN 1.484 nan 8.370 nan 0.000 0.426 40 A N 2.914 125.752 122.820 0.030 0.000 2.596 40 A HA -0.248 4.085 4.320 0.022 0.000 0.300 40 A C 0.914 178.519 177.584 0.035 0.000 1.495 40 A CA 1.375 53.376 52.037 -0.060 0.000 0.769 40 A CB -2.362 16.572 19.000 -0.111 0.000 1.047 40 A HN 0.641 nan 8.150 nan 0.000 0.436 41 F N -2.537 117.415 119.950 0.004 0.000 2.558 41 F HA 0.459 5.003 4.527 0.028 0.000 0.298 41 F C 0.826 176.651 175.800 0.041 0.000 1.119 41 F CA -0.045 57.971 58.000 0.027 0.000 1.451 41 F CB -0.348 38.664 39.000 0.020 0.000 1.091 41 F HN 0.378 nan 8.300 nan 0.000 0.563 42 c N -0.254 118.027 118.600 -0.532 0.000 3.321 42 c HA 0.772 5.355 4.570 0.022 0.000 0.329 42 c C 0.615 174.560 174.090 -0.242 0.000 1.394 42 c CA -0.589 55.536 56.329 -0.339 0.000 1.291 42 c CB 1.205 43.457 42.510 -0.430 0.000 1.606 42 c HN 0.609 nan 8.230 nan 0.000 0.463 43 G N -0.503 108.245 108.800 -0.086 0.000 2.820 43 G HA2 0.861 4.834 3.960 0.022 0.000 0.291 43 G HA3 0.861 4.834 3.960 0.022 0.000 0.291 43 G C -0.506 174.395 174.900 0.002 0.000 1.323 43 G CA 0.058 45.177 45.100 0.032 0.000 1.055 43 G HN 1.462 nan 8.290 nan 0.000 0.520 44 G N -1.711 107.136 108.800 0.077 0.000 2.523 44 G HA2 0.539 4.513 3.960 0.022 0.000 0.291 44 G HA3 0.539 4.513 3.960 0.022 0.000 0.291 44 G C -1.357 173.637 174.900 0.157 0.000 1.450 44 G CA -0.272 44.879 45.100 0.085 0.000 0.790 44 G HN 0.884 nan 8.290 nan 0.000 0.496 45 S N -0.601 115.203 115.700 0.174 0.000 2.526 45 S HA 0.563 5.046 4.470 0.022 0.000 0.293 45 S C -0.134 174.591 174.600 0.209 0.000 1.092 45 S CA -0.513 57.831 58.200 0.240 0.000 0.980 45 S CB 1.562 64.909 63.200 0.245 0.000 1.048 45 S HN 0.567 nan 8.310 nan 0.000 0.483 46 I N 2.904 123.620 120.570 0.243 0.000 2.517 46 I HA 0.057 4.241 4.170 0.022 0.000 0.285 46 I C 0.972 177.193 176.117 0.174 0.000 1.106 46 I CA -0.083 61.336 61.300 0.199 0.000 1.402 46 I CB 0.657 38.778 38.000 0.202 0.000 1.399 46 I HN 0.465 nan 8.210 nan 0.000 0.535 47 V N 5.759 125.772 119.914 0.166 0.000 2.426 47 V HA -0.024 4.110 4.120 0.022 0.000 0.242 47 V C 0.387 176.554 176.094 0.122 0.000 1.036 47 V CA 1.292 63.671 62.300 0.132 0.000 1.044 47 V CB -0.699 31.207 31.823 0.138 0.000 0.688 47 V HN 1.018 nan 8.190 nan 0.000 0.462 48 N N -1.852 116.945 118.700 0.162 0.000 3.277 48 N HA 0.152 4.906 4.740 0.022 0.000 0.278 48 N C 0.116 175.710 175.510 0.141 0.000 1.544 48 N CA -0.515 52.618 53.050 0.139 0.000 0.869 48 N CB 0.616 39.185 38.487 0.137 0.000 1.584 48 N HN -0.144 nan 8.380 nan 0.000 0.564 49 E N -0.329 119.937 120.200 0.110 0.000 2.187 49 E HA -0.127 4.237 4.350 0.022 0.000 0.199 49 E C 0.551 177.182 176.600 0.051 0.000 1.004 49 E CA 1.508 57.954 56.400 0.076 0.000 0.813 49 E CB -0.008 29.728 29.700 0.060 0.000 0.736 49 E HN 0.412 nan 8.360 nan 0.000 0.468 50 K N -1.427 119.019 120.400 0.077 0.000 2.373 50 K HA 0.108 4.441 4.320 0.022 0.000 0.200 50 K C -0.555 175.867 176.600 -0.296 0.000 1.054 50 K CA 0.088 56.319 56.287 -0.094 0.000 1.065 50 K CB 0.655 33.088 32.500 -0.112 0.000 0.886 50 K HN 0.076 nan 8.250 nan 0.000 0.546 51 W N 0.864 122.170 121.300 0.009 0.000 2.819 51 W HA 0.458 5.130 4.660 0.019 0.000 0.337 51 W C -0.334 176.198 176.519 0.021 0.000 1.077 51 W CA -0.659 56.688 57.345 0.004 0.000 1.226 51 W CB 1.052 30.501 29.460 -0.018 0.000 1.419 51 W HN -0.291 nan 8.180 nan 0.000 0.502 52 I N 3.120 123.834 120.570 0.241 0.000 2.569 52 I HA 0.426 4.609 4.170 0.022 0.000 0.296 52 I C -0.650 175.585 176.117 0.197 0.000 1.028 52 I CA -1.188 60.218 61.300 0.176 0.000 1.082 52 I CB 1.374 39.433 38.000 0.099 0.000 1.264 52 I HN 0.153 nan 8.210 nan 0.000 0.429 53 V N 5.522 125.538 119.914 0.170 0.000 2.483 53 V HA 0.779 4.913 4.120 0.022 0.000 0.295 53 V C -0.180 175.989 176.094 0.126 0.000 1.035 53 V CA 0.268 62.667 62.300 0.165 0.000 0.896 53 V CB 1.918 33.842 31.823 0.168 0.000 0.986 53 V HN 1.029 nan 8.190 nan 0.000 0.447 54 T N 4.208 118.822 114.554 0.100 0.000 2.626 54 T HA 0.744 5.107 4.350 0.022 0.000 0.299 54 T C -0.878 173.806 174.700 -0.027 0.000 1.181 54 T CA 0.085 62.203 62.100 0.029 0.000 1.053 54 T CB 1.484 70.347 68.868 -0.008 0.000 1.566 54 T HN 1.313 nan 8.240 nan 0.000 0.486 55 A N 0.528 123.273 122.820 -0.125 0.000 2.301 55 A HA 0.743 5.076 4.320 0.022 0.000 0.312 55 A C 1.404 178.800 177.584 -0.315 0.000 1.182 55 A CA 0.214 52.113 52.037 -0.229 0.000 0.826 55 A CB 0.481 19.279 19.000 -0.337 0.000 1.134 55 A HN 1.201 nan 8.150 nan 0.000 0.501 56 A N 1.381 123.940 122.820 -0.436 0.000 1.972 56 A HA -0.169 4.165 4.320 0.022 0.000 0.219 56 A C 1.762 179.044 177.584 -0.504 0.000 1.169 56 A CA 1.785 53.451 52.037 -0.617 0.000 0.635 56 A CB -1.031 17.193 19.000 -1.294 0.000 0.810 56 A HN 1.100 nan 8.150 nan 0.000 0.446 57 H N -2.035 116.802 119.070 -0.387 0.000 2.561 57 H HA -0.050 4.517 4.556 0.019 0.000 0.278 57 H C 1.491 176.864 175.328 0.075 0.000 1.014 57 H CA 1.252 57.315 56.048 0.025 0.000 1.211 57 H CB -0.517 29.339 29.762 0.156 0.000 1.365 57 H HN 0.435 nan 8.280 nan 0.000 0.594 58 c N 1.372 119.861 118.600 -0.185 0.000 2.563 58 c HA 0.118 4.702 4.570 0.022 0.000 0.268 58 c C 1.619 175.850 174.090 0.233 0.000 1.365 58 c CA 0.289 56.663 56.329 0.075 0.000 1.754 58 c CB -0.339 42.160 42.510 -0.018 0.000 1.932 58 c HN 0.601 nan 8.230 nan 0.000 0.536 59 V N -0.299 119.679 119.914 0.107 0.000 2.454 59 V HA 0.270 4.404 4.120 0.022 0.000 0.255 59 V C 0.998 177.149 176.094 0.095 0.000 1.009 59 V CA -0.323 62.049 62.300 0.120 0.000 1.149 59 V CB -0.692 31.198 31.823 0.111 0.000 1.418 59 V HN 0.599 nan 8.190 nan 0.000 0.567 60 E N 2.717 122.974 120.200 0.095 0.000 2.013 60 E HA -0.071 4.293 4.350 0.022 0.000 0.202 60 E C 0.726 177.371 176.600 0.075 0.000 1.018 60 E CA 1.927 58.387 56.400 0.100 0.000 0.834 60 E CB -0.561 29.185 29.700 0.077 0.000 0.770 60 E HN 1.796 nan 8.360 nan 0.000 0.459 61 V N -1.753 118.159 119.914 -0.002 0.000 3.471 61 V HA -0.173 3.960 4.120 0.022 0.000 0.497 61 V C -0.340 175.752 176.094 -0.003 0.000 0.682 61 V CA 0.423 62.712 62.300 -0.018 0.000 2.046 61 V CB -0.923 30.865 31.823 -0.058 0.000 2.481 61 V HN 0.666 nan 8.190 nan 0.000 0.506 62 K N 3.236 123.633 120.400 -0.005 0.000 2.270 62 K HA 0.777 5.110 4.320 0.022 0.000 0.276 62 K C -0.444 176.175 176.600 0.031 0.000 1.023 62 K CA -0.551 55.742 56.287 0.010 0.000 0.955 62 K CB 0.871 33.372 32.500 0.003 0.000 0.975 62 K HN 0.698 nan 8.250 nan 0.000 0.471 63 I N 2.309 122.911 120.570 0.053 0.000 2.730 63 I HA 0.242 4.426 4.170 0.022 0.000 0.298 63 I C -0.075 176.079 176.117 0.062 0.000 1.089 63 I CA -0.719 60.644 61.300 0.106 0.000 1.041 63 I CB 2.565 40.658 38.000 0.155 0.000 1.235 63 I HN 0.703 nan 8.210 nan 0.000 0.423 64 T N 3.552 118.146 114.554 0.067 0.000 2.678 64 T HA 0.756 5.119 4.350 0.022 0.000 0.260 64 T C -1.190 173.504 174.700 -0.009 0.000 0.932 64 T CA -0.484 61.625 62.100 0.015 0.000 1.043 64 T CB 2.201 71.071 68.868 0.003 0.000 1.413 64 T HN 0.314 nan 8.240 nan 0.000 0.568 65 V N 0.586 120.453 119.914 -0.078 0.000 2.818 65 V HA 0.593 4.726 4.120 0.022 0.000 0.283 65 V C -0.337 175.727 176.094 -0.050 0.000 1.366 65 V CA -1.139 61.111 62.300 -0.083 0.000 0.934 65 V CB 1.004 32.740 31.823 -0.144 0.000 1.100 65 V HN 1.118 nan 8.190 nan 0.000 0.447 70 E N 0.373 120.644 120.200 0.119 0.000 2.266 70 E HA 0.618 4.981 4.350 0.022 0.000 0.277 70 E C 0.581 177.418 176.600 0.394 0.000 1.018 70 E CA -0.691 55.765 56.400 0.094 0.000 0.840 70 E CB 0.907 30.504 29.700 -0.171 0.000 1.082 70 E HN 0.238 nan 8.360 nan 0.000 0.395 71 H N 3.253 122.466 119.070 0.238 0.000 1.955 71 H HA 0.206 4.776 4.556 0.023 0.000 0.196 71 H C -0.498 175.064 175.328 0.389 0.000 0.891 71 H CA -0.161 56.088 56.048 0.335 0.000 1.001 71 H CB 0.771 30.617 29.762 0.140 0.000 1.195 71 H HN 0.459 nan 8.280 nan 0.000 0.384 72 N N 1.505 120.305 118.700 0.167 0.000 2.476 72 N HA 0.100 4.853 4.740 0.022 0.000 0.257 72 N C 0.653 176.159 175.510 -0.007 0.000 0.970 72 N CA -0.146 52.954 53.050 0.084 0.000 0.938 72 N CB 1.192 39.743 38.487 0.107 0.000 1.144 72 N HN 0.243 nan 8.380 nan 0.000 0.500 73 I N 3.157 123.682 120.570 -0.075 0.000 2.423 73 I HA -0.241 3.943 4.170 0.022 0.000 0.254 73 I C 1.993 178.041 176.117 -0.115 0.000 1.151 73 I CA 1.448 62.626 61.300 -0.204 0.000 1.421 73 I CB 0.063 37.897 38.000 -0.276 0.000 1.079 73 I HN 0.734 nan 8.210 nan 0.000 0.431 74 E N -0.894 119.274 120.200 -0.054 0.000 2.474 74 E HA 0.121 4.485 4.350 0.022 0.000 0.195 74 E C 0.637 177.213 176.600 -0.040 0.000 1.039 74 E CA -0.031 56.344 56.400 -0.042 0.000 0.881 74 E CB 0.166 29.857 29.700 -0.016 0.000 0.970 74 E HN 0.440 nan 8.360 nan 0.000 0.486 75 E N 0.375 120.551 120.200 -0.041 0.000 2.390 75 E HA 0.367 4.730 4.350 0.022 0.000 0.249 75 E C -0.949 175.594 176.600 -0.095 0.000 0.981 75 E CA -0.971 55.400 56.400 -0.048 0.000 0.860 75 E CB 1.997 31.689 29.700 -0.014 0.000 1.278 75 E HN -0.102 nan 8.360 nan 0.000 0.416 76 T N 1.442 115.912 114.554 -0.140 0.000 2.815 76 T HA 0.215 4.578 4.350 0.022 0.000 0.289 76 T C -0.219 174.280 174.700 -0.335 0.000 1.000 76 T CA -0.480 61.456 62.100 -0.273 0.000 0.958 76 T CB 1.119 69.766 68.868 -0.368 0.000 0.944 76 T HN 0.338 nan 8.240 nan 0.000 0.442 77 E N 0.693 120.721 120.200 -0.287 0.000 2.476 77 E HA 0.106 4.469 4.350 0.022 0.000 0.199 77 E C 0.278 176.764 176.600 -0.191 0.000 1.021 77 E CA -0.170 56.104 56.400 -0.209 0.000 0.907 77 E CB 0.104 29.708 29.700 -0.160 0.000 0.974 77 E HN 0.671 nan 8.360 nan 0.000 0.489 78 H N -0.845 118.157 119.070 -0.113 0.000 2.899 78 H HA -0.143 4.427 4.556 0.023 0.000 0.282 78 H C 0.590 175.822 175.328 -0.160 0.000 1.198 78 H CA 1.511 57.493 56.048 -0.110 0.000 1.140 78 H CB -2.206 27.502 29.762 -0.090 0.000 1.317 78 H HN 0.402 nan 8.280 nan 0.000 0.375 79 T N -3.501 110.958 114.554 -0.159 0.000 3.058 79 T HA 0.245 4.608 4.350 0.022 0.000 0.278 79 T C 0.501 175.134 174.700 -0.112 0.000 0.974 79 T CA -0.217 61.744 62.100 -0.231 0.000 0.893 79 T CB 1.068 69.566 68.868 -0.617 0.000 1.138 79 T HN 0.112 nan 8.240 nan 0.000 0.529 80 E N 2.022 122.165 120.200 -0.094 0.000 2.373 80 E HA 0.431 4.794 4.350 0.022 0.000 0.267 80 E C -0.348 176.229 176.600 -0.038 0.000 1.032 80 E CA 0.124 56.486 56.400 -0.065 0.000 0.889 80 E CB 0.575 30.221 29.700 -0.090 0.000 0.984 80 E HN 0.425 nan 8.360 nan 0.000 0.425 81 Q N 2.087 121.872 119.800 -0.025 0.000 2.303 81 Q HA 0.283 4.637 4.340 0.022 0.000 0.267 81 Q C -0.990 174.995 176.000 -0.025 0.000 1.011 81 Q CA -0.536 55.258 55.803 -0.015 0.000 0.740 81 Q CB 1.777 30.518 28.738 0.004 0.000 1.250 81 Q HN 0.268 nan 8.270 nan 0.000 0.458 82 K N 2.677 123.059 120.400 -0.031 0.000 2.183 82 K HA 0.522 4.855 4.320 0.022 0.000 0.274 82 K C -0.405 176.177 176.600 -0.031 0.000 1.009 82 K CA -0.728 55.537 56.287 -0.037 0.000 0.888 82 K CB 1.131 33.607 32.500 -0.041 0.000 1.078 82 K HN 0.238 nan 8.250 nan 0.000 0.459 83 R N 1.667 122.146 120.500 -0.034 0.000 2.808 83 R HA 0.376 4.729 4.340 0.022 0.000 0.272 83 R C -0.604 175.673 176.300 -0.039 0.000 0.995 83 R CA -0.975 55.103 56.100 -0.038 0.000 0.917 83 R CB 1.359 31.633 30.300 -0.044 0.000 1.217 83 R HN 0.658 nan 8.270 nan 0.000 0.471 84 N N 0.157 118.831 118.700 -0.043 0.000 2.492 84 N HA 0.292 5.045 4.740 0.022 0.000 0.289 84 N C -0.597 174.879 175.510 -0.057 0.000 1.133 84 N CA -0.477 52.550 53.050 -0.038 0.000 0.961 84 N CB 1.909 40.375 38.487 -0.034 0.000 1.186 84 N HN 0.120 nan 8.380 nan 0.000 0.493 85 V N 2.842 122.729 119.914 -0.045 0.000 2.364 85 V HA 0.174 4.308 4.120 0.022 0.000 0.272 85 V C 1.612 177.668 176.094 -0.063 0.000 1.036 85 V CA -0.422 61.840 62.300 -0.064 0.000 0.880 85 V CB 0.498 32.306 31.823 -0.026 0.000 0.991 85 V HN 0.629 nan 8.190 nan 0.000 0.460 86 I N 2.013 122.522 120.570 -0.101 0.000 3.228 86 I HA 0.392 4.576 4.170 0.022 0.000 0.279 86 I C 0.979 177.059 176.117 -0.062 0.000 1.221 86 I CA 0.444 61.697 61.300 -0.077 0.000 1.458 86 I CB 0.183 38.130 38.000 -0.089 0.000 1.105 86 I HN 0.515 nan 8.210 nan 0.000 0.445 87 R N 1.505 121.951 120.500 -0.091 0.000 2.604 87 R HA 0.695 5.048 4.340 0.022 0.000 0.281 87 R C -1.827 174.476 176.300 0.005 0.000 1.020 87 R CA -0.611 55.470 56.100 -0.032 0.000 0.899 87 R CB 2.247 32.531 30.300 -0.026 0.000 1.205 87 R HN 0.196 nan 8.270 nan 0.000 0.450 88 I N 5.903 126.517 120.570 0.073 0.000 2.436 88 I HA 0.382 4.565 4.170 0.022 0.000 0.289 88 I C -0.497 175.722 176.117 0.170 0.000 1.010 88 I CA -0.763 60.606 61.300 0.115 0.000 1.098 88 I CB 2.084 40.140 38.000 0.094 0.000 1.266 88 I HN 0.518 nan 8.210 nan 0.000 0.434 89 I N 8.339 129.048 120.570 0.232 0.000 2.502 89 I HA 0.298 4.481 4.170 0.022 0.000 0.276 89 I C -2.338 173.996 176.117 0.362 0.000 1.057 89 I CA -1.757 59.708 61.300 0.275 0.000 1.163 89 I CB 1.192 39.349 38.000 0.262 0.000 1.288 89 I HN 0.239 nan 8.210 nan 0.000 0.479 90 P HA 0.069 nan 4.420 nan 0.000 0.278 90 P C -0.380 177.074 177.300 0.257 0.000 1.238 90 P CA -0.167 63.065 63.100 0.219 0.000 0.794 90 P CB 0.703 32.488 31.700 0.143 0.000 0.955 91 H N 1.558 120.590 119.070 -0.064 0.000 3.038 91 H HA -0.103 4.466 4.556 0.023 0.000 0.338 91 H C 1.506 176.716 175.328 -0.196 0.000 1.041 91 H CA 0.887 56.659 56.048 -0.461 0.000 1.394 91 H CB 0.351 29.629 29.762 -0.807 0.000 1.357 91 H HN 0.521 nan 8.280 nan 0.000 0.600 92 H N 1.458 120.146 119.070 -0.637 0.000 2.489 92 H HA -0.051 4.516 4.556 0.020 0.000 0.293 92 H C 0.940 176.186 175.328 -0.135 0.000 1.066 92 H CA 1.304 57.195 56.048 -0.263 0.000 1.305 92 H CB 0.104 29.721 29.762 -0.242 0.000 1.386 92 H HN 0.483 nan 8.280 nan 0.000 0.551 93 N N 0.008 118.545 118.700 -0.272 0.000 2.280 93 N HA 0.015 4.768 4.740 0.022 0.000 0.192 93 N C -0.311 175.220 175.510 0.036 0.000 1.109 93 N CA -0.165 52.795 53.050 -0.150 0.000 0.855 93 N CB 0.006 38.155 38.487 -0.563 0.000 0.974 93 N HN 0.235 nan 8.380 nan 0.000 0.482 94 F N 2.607 122.573 119.950 0.027 0.000 2.572 94 F HA 0.042 4.576 4.527 0.011 0.000 0.370 94 F C 0.883 176.718 175.800 0.057 0.000 1.103 94 F CA 0.005 58.062 58.000 0.095 0.000 1.286 94 F CB 0.327 39.374 39.000 0.079 0.000 1.105 94 F HN 0.037 nan 8.300 nan 0.000 0.583 95 N N 2.377 120.594 118.700 -0.805 0.000 2.741 95 N HA -0.236 4.518 4.740 0.022 0.000 0.251 95 N C 0.666 176.034 175.510 -0.237 0.000 1.112 95 N CA 0.891 53.594 53.050 -0.579 0.000 0.750 95 N CB -1.382 36.825 38.487 -0.467 0.000 1.119 95 N HN 0.725 nan 8.380 nan 0.000 0.561 96 A N -0.827 121.909 122.820 -0.140 0.000 1.897 96 A HA 0.377 4.710 4.320 0.022 0.000 0.215 96 A C 1.928 179.461 177.584 -0.086 0.000 1.181 96 A CA 2.175 54.173 52.037 -0.064 0.000 0.620 96 A CB -0.192 18.802 19.000 -0.010 0.000 0.821 96 A HN 0.545 nan 8.150 nan 0.000 0.443 97 A N -2.642 120.108 122.820 -0.117 0.000 2.579 97 A HA 0.460 4.793 4.320 0.022 0.000 0.220 97 A C 1.507 178.961 177.584 -0.217 0.000 2.352 97 A CA 2.597 54.555 52.037 -0.132 0.000 1.183 97 A CB -0.315 18.623 19.000 -0.104 0.000 1.311 97 A HN 1.474 nan 8.150 nan 0.000 0.534 98 T N -6.550 107.451 114.554 -0.921 0.000 5.540 98 T HA -0.219 4.144 4.350 0.022 0.000 0.269 98 T C 0.504 174.663 174.700 -0.901 0.000 2.210 98 T CA 1.129 62.738 62.100 -0.819 0.000 3.786 98 T CB -1.744 66.878 68.868 -0.410 0.000 0.420 98 T HN 1.615 nan 8.240 nan 0.000 0.612 99 Y N 0.167 120.272 120.300 -0.324 0.000 4.729 99 Y HA -0.116 4.445 4.550 0.018 0.000 0.239 99 Y C 0.498 176.423 175.900 0.043 0.000 1.043 99 Y CA 0.083 58.121 58.100 -0.103 0.000 2.045 99 Y CB -2.667 35.551 38.460 -0.403 0.000 1.599 99 Y HN 0.820 nan 8.280 nan 0.000 0.655 100 N N 1.479 120.184 118.700 0.008 0.000 2.518 100 N HA 0.143 4.896 4.740 0.022 0.000 0.266 100 N C 0.401 175.928 175.510 0.027 0.000 1.196 100 N CA 0.838 53.837 53.050 -0.085 0.000 0.947 100 N CB 0.148 38.506 38.487 -0.215 0.000 1.098 100 N HN 0.326 nan 8.380 nan 0.000 0.450 101 H N -0.484 118.658 119.070 0.120 0.000 2.839 101 H HA -0.185 4.384 4.556 0.022 0.000 0.298 101 H C -0.831 174.454 175.328 -0.071 0.000 1.224 101 H CA 0.614 56.600 56.048 -0.104 0.000 1.144 101 H CB -1.595 28.137 29.762 -0.050 0.000 1.372 101 H HN 0.581 nan 8.280 nan 0.000 0.408 102 D N 1.119 121.552 120.400 0.055 0.000 2.545 102 D HA 0.439 5.092 4.640 0.022 0.000 0.227 102 D C 0.299 176.465 176.300 -0.222 0.000 1.150 102 D CA 0.065 54.051 54.000 -0.025 0.000 1.046 102 D CB -0.421 40.504 40.800 0.209 0.000 1.098 102 D HN 0.524 nan 8.370 nan 0.000 0.502 103 I N 0.877 121.240 120.570 -0.344 0.000 2.841 103 I HA 0.642 4.826 4.170 0.022 0.000 0.298 103 I C -1.853 174.206 176.117 -0.096 0.000 1.304 103 I CA -0.538 60.618 61.300 -0.240 0.000 1.019 103 I CB 1.718 39.474 38.000 -0.406 0.000 1.282 103 I HN 0.254 nan 8.210 nan 0.000 0.432 104 A N 6.720 129.601 122.820 0.102 0.000 2.594 104 A HA 0.874 5.207 4.320 0.022 0.000 0.291 104 A C -2.175 175.590 177.584 0.302 0.000 1.105 104 A CA -0.576 51.611 52.037 0.251 0.000 0.694 104 A CB 1.835 20.877 19.000 0.070 0.000 1.291 104 A HN 0.604 nan 8.150 nan 0.000 0.410 105 L N 0.556 121.963 121.223 0.307 0.000 2.362 105 L HA 0.649 5.003 4.340 0.022 0.000 0.271 105 L C -1.118 175.936 176.870 0.307 0.000 1.002 105 L CA -0.456 54.550 54.840 0.276 0.000 0.818 105 L CB 1.891 44.037 42.059 0.145 0.000 1.298 105 L HN 0.605 nan 8.230 nan 0.000 0.420 106 L N 2.234 123.614 121.223 0.263 0.000 2.356 106 L HA 0.538 4.891 4.340 0.022 0.000 0.277 106 L C -0.383 176.373 176.870 -0.190 0.000 0.996 106 L CA -0.475 54.406 54.840 0.068 0.000 0.822 106 L CB 2.051 44.130 42.059 0.033 0.000 1.256 106 L HN 0.593 nan 8.230 nan 0.000 0.413 107 E N 3.755 123.631 120.200 -0.540 0.000 2.197 107 E HA 0.514 4.877 4.350 0.022 0.000 0.281 107 E C -1.203 175.071 176.600 -0.542 0.000 0.995 107 E CA -0.671 55.070 56.400 -1.098 0.000 0.808 107 E CB 1.331 30.193 29.700 -1.397 0.000 1.093 107 E HN 0.500 nan 8.360 nan 0.000 0.394 108 L N 3.974 124.913 121.223 -0.474 0.000 2.375 108 L HA 0.153 4.506 4.340 0.022 0.000 0.271 108 L C 1.383 178.129 176.870 -0.206 0.000 1.107 108 L CA -0.729 53.960 54.840 -0.251 0.000 0.806 108 L CB 0.857 42.812 42.059 -0.173 0.000 1.146 108 L HN 0.759 nan 8.230 nan 0.000 0.447 109 D N 0.377 120.697 120.400 -0.133 0.000 2.117 109 D HA -0.113 4.541 4.640 0.022 0.000 0.198 109 D C 0.220 176.472 176.300 -0.080 0.000 0.982 109 D CA 1.293 55.235 54.000 -0.098 0.000 0.828 109 D CB 0.240 40.999 40.800 -0.067 0.000 0.967 109 D HN 0.339 nan 8.370 nan 0.000 0.464 110 E N 0.809 120.967 120.200 -0.070 0.000 2.248 110 E HA 0.358 4.722 4.350 0.022 0.000 0.267 110 E C -2.434 174.138 176.600 -0.047 0.000 0.877 110 E CA -2.449 53.922 56.400 -0.049 0.000 0.759 110 E CB 2.361 32.041 29.700 -0.032 0.000 1.182 110 E HN 0.108 nan 8.360 nan 0.000 0.418 111 P HA 0.029 nan 4.420 nan 0.000 0.267 111 P C -0.061 177.235 177.300 -0.006 0.000 1.201 111 P CA 0.059 63.148 63.100 -0.019 0.000 0.775 111 P CB 0.832 32.532 31.700 -0.001 0.000 0.854 112 L N 1.648 122.874 121.223 0.006 0.000 2.399 112 L HA 0.269 4.622 4.340 0.022 0.000 0.266 112 L C 0.402 177.287 176.870 0.026 0.000 1.114 112 L CA -1.013 53.838 54.840 0.017 0.000 0.804 112 L CB 0.916 42.994 42.059 0.031 0.000 1.146 112 L HN 0.121 nan 8.230 nan 0.000 0.451 113 V N 3.936 123.867 119.914 0.028 0.000 2.348 113 V HA 0.231 4.365 4.120 0.022 0.000 0.270 113 V C 0.377 176.496 176.094 0.042 0.000 1.037 113 V CA -0.516 61.803 62.300 0.031 0.000 0.872 113 V CB 0.892 32.731 31.823 0.027 0.000 1.002 113 V HN 0.455 nan 8.190 nan 0.000 0.464 114 L N 6.086 127.334 121.223 0.042 0.000 2.456 114 L HA 0.381 4.735 4.340 0.022 0.000 0.272 114 L C 0.329 177.223 176.870 0.040 0.000 1.189 114 L CA 0.231 55.099 54.840 0.046 0.000 0.846 114 L CB 0.361 42.446 42.059 0.043 0.000 1.111 114 L HN 0.974 nan 8.230 nan 0.000 0.475 115 N N -0.806 117.919 118.700 0.042 0.000 3.378 115 N HA 0.119 4.872 4.740 0.022 0.000 0.294 115 N C -0.084 175.412 175.510 -0.024 0.000 1.544 115 N CA -0.672 52.394 53.050 0.028 0.000 0.872 115 N CB 0.621 39.154 38.487 0.076 0.000 1.670 115 N HN 0.170 nan 8.380 nan 0.000 0.551 116 S N -1.440 114.189 115.700 -0.118 0.000 2.440 116 S HA -0.090 4.393 4.470 0.022 0.000 0.240 116 S C 0.412 174.734 174.600 -0.464 0.000 1.014 116 S CA 1.296 59.293 58.200 -0.338 0.000 0.980 116 S CB -0.643 62.239 63.200 -0.531 0.000 0.775 116 S HN 0.532 nan 8.310 nan 0.000 0.499 117 Y N -0.595 119.673 120.300 -0.054 0.000 2.444 117 Y HA 0.368 4.931 4.550 0.022 0.000 0.249 117 Y C 0.202 176.076 175.900 -0.043 0.000 1.134 117 Y CA -0.248 57.814 58.100 -0.064 0.000 1.261 117 Y CB 0.748 39.184 38.460 -0.040 0.000 1.143 117 Y HN -0.063 nan 8.280 nan 0.000 0.523 118 V N 0.982 120.959 119.914 0.105 0.000 2.380 118 V HA 0.364 4.498 4.120 0.022 0.000 0.272 118 V C -0.490 175.649 176.094 0.075 0.000 1.011 118 V CA -0.433 61.920 62.300 0.089 0.000 0.826 118 V CB 0.988 32.866 31.823 0.092 0.000 1.040 118 V HN 0.052 nan 8.190 nan 0.000 0.441 119 T N 5.807 120.417 114.554 0.094 0.000 2.886 119 T HA 0.517 4.881 4.350 0.022 0.000 0.292 119 T C -2.830 172.020 174.700 0.251 0.000 1.012 119 T CA -1.434 60.749 62.100 0.139 0.000 0.982 119 T CB 2.741 71.683 68.868 0.125 0.000 1.018 119 T HN 0.230 nan 8.240 nan 0.000 0.451 120 P HA 0.303 nan 4.420 nan 0.000 0.270 120 P C -0.544 176.849 177.300 0.155 0.000 1.223 120 P CA -0.646 62.559 63.100 0.174 0.000 0.785 120 P CB 0.482 32.234 31.700 0.087 0.000 0.923 121 I N 1.511 122.098 120.570 0.029 0.000 2.488 121 I HA 0.211 4.395 4.170 0.022 0.000 0.299 121 I C -0.627 175.313 176.117 -0.294 0.000 0.984 121 I CA -0.574 60.518 61.300 -0.346 0.000 1.250 121 I CB 0.606 38.343 38.000 -0.439 0.000 1.389 121 I HN 0.347 nan 8.210 nan 0.000 0.488 122 C N 6.963 125.963 119.300 -0.501 0.000 2.539 122 C HA 0.493 4.966 4.460 0.022 0.000 0.392 122 C C 0.219 175.069 174.990 -0.233 0.000 1.269 122 C CA -0.590 58.143 59.018 -0.474 0.000 2.250 122 C CB -0.526 26.587 27.740 -1.045 0.000 2.584 122 C HN 0.491 nan 8.230 nan 0.000 0.589 123 I N 2.741 123.321 120.570 0.017 0.000 2.448 123 I HA 0.414 4.598 4.170 0.022 0.000 0.281 123 I C 0.590 176.890 176.117 0.305 0.000 1.027 123 I CA 0.033 61.451 61.300 0.198 0.000 1.111 123 I CB 0.903 38.976 38.000 0.122 0.000 1.236 123 I HN 0.794 nan 8.210 nan 0.000 0.452 124 A N 4.082 127.185 122.820 0.472 0.000 2.251 124 A HA 0.276 4.610 4.320 0.022 0.000 0.278 124 A C 0.850 178.529 177.584 0.157 0.000 1.206 124 A CA 0.099 52.318 52.037 0.302 0.000 0.822 124 A CB 0.278 19.373 19.000 0.158 0.000 1.187 124 A HN 0.809 nan 8.150 nan 0.000 0.504 125 D N -2.749 117.706 120.400 0.092 0.000 2.146 125 D HA -0.118 4.535 4.640 0.022 0.000 0.209 125 D C 0.808 177.123 176.300 0.025 0.000 0.973 125 D CA 1.527 55.566 54.000 0.065 0.000 0.860 125 D CB -0.572 40.262 40.800 0.056 0.000 1.015 125 D HN 0.611 nan 8.370 nan 0.000 0.465 126 Y N -0.190 119.876 120.300 -0.391 0.000 3.651 126 Y HA -0.383 4.180 4.550 0.022 0.000 0.418 126 Y C 2.133 177.508 175.900 -0.875 0.000 1.085 126 Y CA 2.047 59.693 58.100 -0.756 0.000 2.515 126 Y CB -1.885 36.071 38.460 -0.840 0.000 0.884 126 Y HN 0.127 nan 8.280 nan 0.000 0.517 127 T N -0.327 114.055 114.554 -0.286 0.000 2.746 127 T HA -0.223 4.141 4.350 0.022 0.000 0.267 127 T C 1.424 176.003 174.700 -0.202 0.000 1.039 127 T CA 1.579 63.610 62.100 -0.116 0.000 1.142 127 T CB -0.413 68.473 68.868 0.031 0.000 0.866 127 T HN 0.480 nan 8.240 nan 0.000 0.444 128 N N 0.906 119.455 118.700 -0.252 0.000 2.166 128 N HA 0.021 4.775 4.740 0.022 0.000 0.186 128 N C 1.680 176.980 175.510 -0.351 0.000 1.019 128 N CA 0.963 53.857 53.050 -0.261 0.000 0.856 128 N CB -0.368 37.986 38.487 -0.223 0.000 0.993 128 N HN 0.389 nan 8.380 nan 0.000 0.426 129 I N -0.570 119.694 120.570 -0.510 0.000 2.252 129 I HA -0.229 3.954 4.170 0.022 0.000 0.245 129 I C 1.335 177.016 176.117 -0.727 0.000 1.102 129 I CA 0.701 61.650 61.300 -0.584 0.000 1.385 129 I CB -0.282 37.261 38.000 -0.761 0.000 1.064 129 I HN 0.063 nan 8.210 nan 0.000 0.414 130 F N 0.399 119.914 119.950 -0.726 0.000 2.171 130 F HA -0.207 4.333 4.527 0.022 0.000 0.300 130 F C 2.345 177.796 175.800 -0.582 0.000 1.090 130 F CA 1.071 58.523 58.000 -0.914 0.000 1.293 130 F CB -1.061 37.644 39.000 -0.493 0.000 1.013 130 F HN 0.024 nan 8.300 nan 0.000 0.486 131 L N 0.234 121.329 121.223 -0.213 0.000 2.056 131 L HA -0.222 4.131 4.340 0.022 0.000 0.207 131 L C 2.121 178.858 176.870 -0.222 0.000 1.078 131 L CA 1.547 56.243 54.840 -0.239 0.000 0.749 131 L CB -0.406 41.417 42.059 -0.393 0.000 0.901 131 L HN 0.080 nan 8.230 nan 0.000 0.433 132 K N -0.585 119.679 120.400 -0.226 0.000 2.519 132 K HA -0.152 4.181 4.320 0.022 0.000 0.196 132 K C 1.661 178.314 176.600 0.089 0.000 1.041 132 K CA 0.646 56.868 56.287 -0.109 0.000 0.954 132 K CB -0.084 32.349 32.500 -0.111 0.000 0.774 132 K HN 0.212 nan 8.250 nan 0.000 0.480 133 F N 0.451 120.377 119.950 -0.041 0.000 2.333 133 F HA -0.027 4.514 4.527 0.023 0.000 0.300 133 F C 1.925 177.688 175.800 -0.061 0.000 1.083 133 F CA 1.191 59.176 58.000 -0.026 0.000 1.395 133 F CB -0.773 38.234 39.000 0.012 0.000 1.056 133 F HN 0.286 nan 8.300 nan 0.000 0.529 134 G N -0.278 108.578 108.800 0.093 0.000 2.143 134 G HA2 -0.210 3.764 3.960 0.022 0.000 0.249 134 G HA3 -0.210 3.764 3.960 0.022 0.000 0.249 134 G C 0.328 175.198 174.900 -0.049 0.000 0.981 134 G CA 0.405 45.495 45.100 -0.017 0.000 0.665 134 G HN 0.542 nan 8.290 nan 0.000 0.528 135 S N -0.824 114.860 115.700 -0.026 0.000 2.603 135 S HA 0.762 5.246 4.470 0.022 0.000 0.274 135 S C 0.040 174.540 174.600 -0.167 0.000 1.168 135 S CA 0.764 58.895 58.200 -0.115 0.000 0.963 135 S CB 1.251 64.378 63.200 -0.123 0.000 1.078 135 S HN 1.737 nan 8.310 nan 0.000 0.477 136 G N 2.461 111.079 108.800 -0.303 0.000 2.725 136 G HA2 0.678 4.652 3.960 0.022 0.000 0.288 136 G HA3 0.678 4.652 3.960 0.022 0.000 0.288 136 G C -2.191 172.377 174.900 -0.553 0.000 1.399 136 G CA -0.513 44.292 45.100 -0.493 0.000 0.859 136 G HN 0.585 nan 8.290 nan 0.000 0.479 137 Y N -0.641 119.528 120.300 -0.218 0.000 2.409 137 Y HA 0.559 5.122 4.550 0.022 0.000 0.339 137 Y C 0.505 176.336 175.900 -0.116 0.000 1.033 137 Y CA -0.757 57.315 58.100 -0.047 0.000 1.094 137 Y CB 2.532 41.102 38.460 0.182 0.000 1.210 137 Y HN 0.468 nan 8.280 nan 0.000 0.456 138 V N -0.080 119.908 119.914 0.123 0.000 2.769 138 V HA 0.961 5.094 4.120 0.022 0.000 0.312 138 V C -0.672 175.410 176.094 -0.020 0.000 1.061 138 V CA -0.744 61.610 62.300 0.090 0.000 0.931 138 V CB 1.550 33.489 31.823 0.195 0.000 1.010 138 V HN 0.776 nan 8.190 nan 0.000 0.433 139 S N 1.247 116.888 115.700 -0.097 0.000 2.579 139 S HA 1.053 5.537 4.470 0.022 0.000 0.272 139 S C -0.200 174.262 174.600 -0.231 0.000 1.141 139 S CA -0.166 57.873 58.200 -0.268 0.000 0.843 139 S CB 1.514 64.361 63.200 -0.589 0.000 1.122 139 S HN 2.541 nan 8.310 nan 0.000 0.468 140 G N -0.331 108.245 108.800 -0.374 0.000 2.320 140 G HA2 0.358 4.331 3.960 0.022 0.000 0.297 140 G HA3 0.358 4.331 3.960 0.022 0.000 0.297 140 G C -1.381 173.282 174.900 -0.395 0.000 1.344 140 G CA -0.771 44.140 45.100 -0.314 0.000 0.851 140 G HN 0.655 nan 8.290 nan 0.000 0.567 141 W N 1.255 122.524 121.300 -0.051 0.000 3.102 141 W HA 0.377 5.050 4.660 0.022 0.000 0.401 141 W C 1.202 177.702 176.519 -0.031 0.000 1.070 141 W CA -0.069 57.247 57.345 -0.049 0.000 1.921 141 W CB 0.737 30.165 29.460 -0.054 0.000 1.118 141 W HN 0.846 nan 8.180 nan 0.000 0.647 142 G N 1.374 110.245 108.800 0.118 0.000 2.590 142 G HA2 0.097 4.070 3.960 0.022 0.000 0.276 142 G HA3 0.097 4.070 3.960 0.022 0.000 0.276 142 G C 0.243 175.178 174.900 0.058 0.000 1.337 142 G CA -0.608 44.544 45.100 0.087 0.000 1.030 142 G HN 0.014 nan 8.290 nan 0.000 0.534 143 R N -0.880 119.654 120.500 0.057 0.000 2.570 143 R HA 0.137 4.491 4.340 0.022 0.000 0.277 143 R C 1.217 177.504 176.300 -0.021 0.000 1.039 143 R CA 0.127 56.259 56.100 0.053 0.000 1.065 143 R CB 0.948 31.306 30.300 0.097 0.000 0.964 143 R HN 0.369 nan 8.270 nan 0.000 0.428 144 V N 0.001 119.860 119.914 -0.093 0.000 3.596 144 V HA 0.302 4.435 4.120 0.022 0.000 0.289 144 V C -0.074 175.627 176.094 -0.655 0.000 1.336 144 V CA 0.514 62.604 62.300 -0.351 0.000 1.137 144 V CB -0.701 30.863 31.823 -0.432 0.000 0.966 144 V HN 0.481 nan 8.190 nan 0.000 0.428 148 K N 1.569 122.086 120.400 0.195 0.000 3.193 148 K HA -0.184 4.150 4.320 0.022 0.000 0.294 148 K C 0.457 177.092 176.600 0.058 0.000 1.185 148 K CA 1.009 57.309 56.287 0.021 0.000 0.866 148 K CB -1.172 31.199 32.500 -0.215 0.000 1.227 148 K HN 0.632 nan 8.250 nan 0.000 0.467 149 G N 0.906 109.796 108.800 0.151 0.000 2.671 149 G HA2 0.468 4.441 3.960 0.022 0.000 0.275 149 G HA3 0.468 4.441 3.960 0.022 0.000 0.275 149 G C -0.306 174.690 174.900 0.160 0.000 1.368 149 G CA -0.662 44.548 45.100 0.183 0.000 1.044 149 G HN 0.290 nan 8.290 nan 0.000 0.543 150 R N -0.879 119.728 120.500 0.179 0.000 2.679 150 R HA 0.460 4.814 4.340 0.022 0.000 0.269 150 R C -0.285 176.081 176.300 0.111 0.000 1.076 150 R CA -0.251 55.927 56.100 0.129 0.000 1.160 150 R CB 0.412 30.788 30.300 0.127 0.000 1.054 150 R HN 0.238 nan 8.270 nan 0.000 0.507 151 S N 0.177 115.933 115.700 0.093 0.000 2.617 151 S HA 0.428 4.912 4.470 0.022 0.000 0.269 151 S C -0.104 174.550 174.600 0.090 0.000 1.292 151 S CA -0.448 57.808 58.200 0.093 0.000 1.010 151 S CB 1.460 64.721 63.200 0.101 0.000 0.944 151 S HN 0.739 nan 8.310 nan 0.000 0.536 152 A N 1.479 124.359 122.820 0.100 0.000 2.340 152 A HA 0.530 4.864 4.320 0.022 0.000 0.268 152 A C 0.802 178.503 177.584 0.195 0.000 1.100 152 A CA -0.481 51.614 52.037 0.096 0.000 0.803 152 A CB 0.014 19.028 19.000 0.024 0.000 1.043 152 A HN 0.885 nan 8.150 nan 0.000 0.488 153 L N 1.951 123.261 121.223 0.145 0.000 2.253 153 L HA 0.088 4.441 4.340 0.022 0.000 0.205 153 L C 0.076 177.080 176.870 0.225 0.000 1.078 153 L CA 0.481 55.414 54.840 0.154 0.000 0.805 153 L CB -0.227 41.876 42.059 0.074 0.000 0.963 153 L HN 0.440 nan 8.230 nan 0.000 0.459 154 V N 1.417 121.395 119.914 0.107 0.000 2.427 154 V HA 0.173 4.307 4.120 0.022 0.000 0.286 154 V C 0.103 176.076 176.094 -0.202 0.000 1.034 154 V CA -0.915 61.358 62.300 -0.045 0.000 0.893 154 V CB 1.969 33.729 31.823 -0.106 0.000 0.982 154 V HN 0.028 nan 8.190 nan 0.000 0.452 155 L N 5.636 126.590 121.223 -0.449 0.000 2.615 155 L HA 0.051 4.405 4.340 0.022 0.000 0.284 155 L C 0.236 176.809 176.870 -0.494 0.000 1.237 155 L CA 1.146 55.383 54.840 -1.004 0.000 0.905 155 L CB 0.100 41.602 42.059 -0.929 0.000 1.149 155 L HN 0.644 nan 8.230 nan 0.000 0.499 156 Q N 5.014 124.534 119.800 -0.466 0.000 2.257 156 Q HA 0.438 4.792 4.340 0.022 0.000 0.262 156 Q C -1.233 174.673 176.000 -0.156 0.000 0.997 156 Q CA -0.385 55.294 55.803 -0.207 0.000 0.873 156 Q CB 2.199 30.822 28.738 -0.193 0.000 1.312 156 Q HN 0.726 nan 8.270 nan 0.000 0.450 157 Y N -0.548 119.607 120.300 -0.242 0.000 2.588 157 Y HA 0.825 5.388 4.550 0.022 0.000 0.343 157 Y C -1.776 174.098 175.900 -0.044 0.000 1.065 157 Y CA -1.402 56.541 58.100 -0.262 0.000 1.038 157 Y CB 1.589 39.764 38.460 -0.475 0.000 1.297 157 Y HN 0.491 nan 8.280 nan 0.000 0.467 158 L N 2.692 123.887 121.223 -0.047 0.000 2.505 158 L HA 0.562 4.915 4.340 0.022 0.000 0.259 158 L C -1.452 175.534 176.870 0.194 0.000 0.952 158 L CA -0.826 53.993 54.840 -0.035 0.000 0.840 158 L CB 2.443 44.498 42.059 -0.007 0.000 1.358 158 L HN 0.937 nan 8.230 nan 0.000 0.409 159 R N 3.524 124.123 120.500 0.165 0.000 2.297 159 R HA 0.782 5.136 4.340 0.022 0.000 0.308 159 R C -1.414 174.898 176.300 0.021 0.000 1.029 159 R CA -0.411 55.653 56.100 -0.059 0.000 0.929 159 R CB 1.135 31.359 30.300 -0.126 0.000 1.046 159 R HN 0.652 nan 8.270 nan 0.000 0.461 160 V N 2.552 122.384 119.914 -0.137 0.000 2.638 160 V HA 0.659 4.793 4.120 0.022 0.000 0.306 160 V C -2.634 173.279 176.094 -0.302 0.000 1.052 160 V CA -2.455 59.713 62.300 -0.221 0.000 0.885 160 V CB 1.704 33.479 31.823 -0.079 0.000 0.999 160 V HN 0.775 nan 8.190 nan 0.000 0.424 161 P HA 0.357 nan 4.420 nan 0.000 0.281 161 P C -0.513 176.629 177.300 -0.262 0.000 1.249 161 P CA -0.478 62.418 63.100 -0.340 0.000 0.810 161 P CB 1.915 33.373 31.700 -0.403 0.000 1.008 162 L N 3.350 124.467 121.223 -0.176 0.000 2.461 162 L HA 0.158 4.512 4.340 0.022 0.000 0.272 162 L C -0.527 176.231 176.870 -0.187 0.000 1.197 162 L CA 0.136 54.883 54.840 -0.155 0.000 0.836 162 L CB 0.493 42.454 42.059 -0.162 0.000 1.105 162 L HN 0.108 nan 8.230 nan 0.000 0.477 163 V N 4.384 124.182 119.914 -0.194 0.000 2.459 163 V HA 0.288 4.421 4.120 0.022 0.000 0.295 163 V C -0.567 175.429 176.094 -0.164 0.000 1.029 163 V CA -1.028 61.109 62.300 -0.272 0.000 0.874 163 V CB 1.644 33.117 31.823 -0.584 0.000 0.985 163 V HN 0.912 nan 8.190 nan 0.000 0.438 164 D N 4.397 124.730 120.400 -0.111 0.000 2.488 164 D HA -0.041 4.613 4.640 0.022 0.000 0.238 164 D C 0.975 177.240 176.300 -0.059 0.000 1.138 164 D CA -0.336 53.626 54.000 -0.065 0.000 0.873 164 D CB 1.432 42.211 40.800 -0.035 0.000 1.183 164 D HN 0.481 nan 8.370 nan 0.000 0.458 165 R N 2.058 122.538 120.500 -0.033 0.000 2.096 165 R HA -0.224 4.129 4.340 0.022 0.000 0.240 165 R C 2.228 178.530 176.300 0.003 0.000 1.139 165 R CA 2.019 58.114 56.100 -0.009 0.000 0.952 165 R CB -0.450 29.851 30.300 0.002 0.000 0.854 165 R HN 0.672 nan 8.270 nan 0.000 0.436 166 A N -0.506 122.315 122.820 0.002 0.000 1.933 166 A HA -0.150 4.183 4.320 0.022 0.000 0.218 166 A C 2.160 179.759 177.584 0.026 0.000 1.175 166 A CA 2.056 54.102 52.037 0.014 0.000 0.628 166 A CB -0.775 18.229 19.000 0.007 0.000 0.814 166 A HN 0.453 nan 8.150 nan 0.000 0.444 167 T N -1.131 113.432 114.554 0.015 0.000 2.777 167 T HA -0.176 4.187 4.350 0.022 0.000 0.266 167 T C 1.962 176.711 174.700 0.082 0.000 1.040 167 T CA 1.300 63.429 62.100 0.049 0.000 1.141 167 T CB -0.800 68.088 68.868 0.033 0.000 0.868 167 T HN 0.640 nan 8.240 nan 0.000 0.444 168 c N 1.406 120.009 118.600 0.005 0.000 2.386 168 c HA -0.121 4.463 4.570 0.022 0.000 0.279 168 c C 2.547 176.703 174.090 0.110 0.000 1.208 168 c CA 0.763 57.115 56.329 0.038 0.000 1.747 168 c CB -1.425 41.080 42.510 -0.009 0.000 2.046 168 c HN 0.413 nan 8.230 nan 0.000 0.453 169 L N 0.878 122.150 121.223 0.081 0.000 2.051 169 L HA -0.160 4.194 4.340 0.022 0.000 0.214 169 L C 2.776 179.702 176.870 0.093 0.000 1.076 169 L CA 1.954 56.847 54.840 0.089 0.000 0.758 169 L CB -0.890 41.207 42.059 0.063 0.000 0.890 169 L HN 0.391 nan 8.230 nan 0.000 0.433 170 R N -1.224 119.329 120.500 0.088 0.000 2.276 170 R HA -0.013 4.341 4.340 0.022 0.000 0.203 170 R C 2.171 178.529 176.300 0.098 0.000 1.017 170 R CA 0.887 57.035 56.100 0.080 0.000 1.010 170 R CB -0.160 30.179 30.300 0.065 0.000 0.900 170 R HN 0.529 nan 8.270 nan 0.000 0.469 171 S N -1.024 114.765 115.700 0.148 0.000 2.522 171 S HA -0.022 4.461 4.470 0.022 0.000 0.227 171 S C 0.845 175.511 174.600 0.109 0.000 0.986 171 S CA 0.342 58.632 58.200 0.151 0.000 0.929 171 S CB 0.344 63.703 63.200 0.265 0.000 0.769 171 S HN 0.114 nan 8.310 nan 0.000 0.529 172 T N -0.300 114.324 114.554 0.115 0.000 2.894 172 T HA 0.419 4.782 4.350 0.022 0.000 0.309 172 T C -0.126 174.589 174.700 0.026 0.000 1.208 172 T CA -0.773 61.388 62.100 0.100 0.000 1.016 172 T CB 1.431 70.460 68.868 0.268 0.000 1.192 172 T HN -0.155 nan 8.240 nan 0.000 0.491 173 K N 1.658 121.969 120.400 -0.148 0.000 2.296 173 K HA 0.156 4.489 4.320 0.022 0.000 0.200 173 K C 0.348 176.857 176.600 -0.151 0.000 1.048 173 K CA 0.473 56.639 56.287 -0.201 0.000 0.966 173 K CB -0.179 32.118 32.500 -0.338 0.000 0.754 173 K HN 0.493 nan 8.250 nan 0.000 0.466 174 F N 1.459 121.481 119.950 0.122 0.000 2.444 174 F HA 0.049 4.591 4.527 0.025 0.000 0.331 174 F C 1.253 177.144 175.800 0.151 0.000 1.167 174 F CA -0.123 57.948 58.000 0.119 0.000 1.262 174 F CB -0.065 39.042 39.000 0.178 0.000 1.196 174 F HN -0.297 nan 8.300 nan 0.000 0.583 175 T N 4.151 118.888 114.554 0.306 0.000 2.832 175 T HA 0.376 4.740 4.350 0.022 0.000 0.296 175 T C -0.072 174.800 174.700 0.287 0.000 0.968 175 T CA -0.229 61.997 62.100 0.211 0.000 1.107 175 T CB 0.281 69.210 68.868 0.102 0.000 0.916 175 T HN 0.136 nan 8.240 nan 0.000 0.517 176 I N 4.437 125.155 120.570 0.246 0.000 2.354 176 I HA 0.244 4.428 4.170 0.022 0.000 0.286 176 I C 1.205 177.411 176.117 0.148 0.000 1.007 176 I CA -0.711 60.739 61.300 0.251 0.000 1.167 176 I CB 0.638 38.752 38.000 0.191 0.000 1.320 176 I HN 0.727 nan 8.210 nan 0.000 0.458 177 T N 2.058 116.688 114.554 0.128 0.000 2.810 177 T HA 0.227 4.590 4.350 0.022 0.000 0.277 177 T C 1.071 175.805 174.700 0.057 0.000 0.973 177 T CA -0.662 61.476 62.100 0.063 0.000 0.949 177 T CB 0.668 69.543 68.868 0.012 0.000 1.075 177 T HN 0.670 nan 8.240 nan 0.000 0.537 178 N N 0.197 118.915 118.700 0.030 0.000 2.575 178 N HA -0.042 4.712 4.740 0.022 0.000 0.192 178 N C 0.509 176.033 175.510 0.023 0.000 1.200 178 N CA -0.284 52.781 53.050 0.025 0.000 0.897 178 N CB -0.250 38.241 38.487 0.006 0.000 0.990 178 N HN 0.406 nan 8.380 nan 0.000 0.449 179 N N 0.166 118.880 118.700 0.023 0.000 2.238 179 N HA 0.234 4.988 4.740 0.022 0.000 0.222 179 N C -0.560 175.031 175.510 0.135 0.000 1.133 179 N CA 0.255 53.338 53.050 0.056 0.000 0.854 179 N CB 0.545 39.024 38.487 -0.014 0.000 1.041 179 N HN 0.347 nan 8.380 nan 0.000 0.510 180 M N 0.084 119.759 119.600 0.124 0.000 2.631 180 M HA 0.509 5.002 4.480 0.022 0.000 0.288 180 M C -1.341 175.055 176.300 0.161 0.000 1.260 180 M CA -1.044 54.320 55.300 0.106 0.000 0.842 180 M CB 2.620 35.291 32.600 0.118 0.000 1.743 180 M HN -0.052 nan 8.290 nan 0.000 0.461 181 F N -1.354 118.610 119.950 0.023 0.000 2.668 181 F HA 0.816 5.358 4.527 0.024 0.000 0.309 181 F C -1.691 174.101 175.800 -0.014 0.000 1.117 181 F CA -1.297 56.686 58.000 -0.029 0.000 0.951 181 F CB 0.806 39.754 39.000 -0.086 0.000 1.323 181 F HN 0.528 nan 8.300 nan 0.000 0.451 182 c N 2.202 120.919 118.600 0.195 0.000 2.366 182 c HA 0.966 5.549 4.570 0.022 0.000 0.345 182 c C -0.107 174.057 174.090 0.123 0.000 1.209 182 c CA 0.121 56.493 56.329 0.071 0.000 2.050 182 c CB 0.575 43.033 42.510 -0.088 0.000 2.359 182 c HN 1.098 nan 8.230 nan 0.000 0.527 183 A N 2.758 125.650 122.820 0.120 0.000 2.456 183 A HA 0.746 5.079 4.320 0.022 0.000 0.288 183 A C -1.167 176.485 177.584 0.115 0.000 1.042 183 A CA -0.361 51.694 52.037 0.031 0.000 0.738 183 A CB 0.380 19.351 19.000 -0.049 0.000 1.266 183 A HN 0.611 nan 8.150 nan 0.000 0.407 184 F N 1.967 121.975 119.950 0.097 0.000 2.399 184 F HA 0.411 4.951 4.527 0.022 0.000 0.334 184 F C 1.672 177.493 175.800 0.035 0.000 1.097 184 F CA -0.430 57.560 58.000 -0.017 0.000 1.076 184 F CB 0.874 39.867 39.000 -0.012 0.000 1.162 184 F HN 0.686 nan 8.300 nan 0.000 0.495 185 H N 0.768 120.075 119.070 0.394 0.000 2.422 185 H HA -0.086 4.484 4.556 0.023 0.000 0.298 185 H C 1.212 176.617 175.328 0.128 0.000 1.098 185 H CA 1.415 57.620 56.048 0.262 0.000 1.315 185 H CB 0.137 30.030 29.762 0.218 0.000 1.382 185 H HN 0.575 nan 8.280 nan 0.000 0.523 186 E N 0.297 120.640 120.200 0.238 0.000 2.478 186 E HA 0.143 4.506 4.350 0.022 0.000 0.194 186 E C 0.802 177.439 176.600 0.061 0.000 1.045 186 E CA 0.425 56.899 56.400 0.124 0.000 0.868 186 E CB 0.186 29.944 29.700 0.097 0.000 0.885 186 E HN 0.497 nan 8.360 nan 0.000 0.505 187 G N 2.262 111.105 108.800 0.072 0.000 3.277 187 G HA2 -0.290 3.683 3.960 0.022 0.000 0.684 187 G HA3 -0.290 3.683 3.960 0.022 0.000 0.684 187 G C -0.608 174.288 174.900 -0.006 0.000 0.923 187 G CA 0.040 45.156 45.100 0.026 0.000 0.779 187 G HN 0.261 nan 8.290 nan 0.000 0.508 188 R N 0.445 120.916 120.500 -0.047 0.000 1.270 188 R HA 0.026 4.379 4.340 0.022 0.000 0.409 188 R C -0.364 176.016 176.300 0.132 0.000 1.343 188 R CA 1.548 57.642 56.100 -0.011 0.000 1.285 188 R CB -0.289 29.917 30.300 -0.156 0.000 3.625 188 R HN 1.251 nan 8.270 nan 0.000 0.485 189 D N -0.064 120.388 120.400 0.086 0.000 2.742 189 D HA 0.285 4.938 4.640 0.022 0.000 0.262 189 D C -0.858 175.480 176.300 0.063 0.000 1.240 189 D CA 0.242 54.305 54.000 0.105 0.000 0.752 189 D CB 1.209 42.044 40.800 0.058 0.000 1.290 189 D HN 0.356 nan 8.370 nan 0.000 0.420 190 S N -0.186 115.561 115.700 0.079 0.000 2.655 190 S HA 0.761 5.244 4.470 0.022 0.000 0.265 190 S C 0.157 174.748 174.600 -0.015 0.000 1.240 190 S CA -0.405 57.818 58.200 0.039 0.000 0.986 190 S CB 1.391 64.628 63.200 0.062 0.000 0.985 190 S HN 0.767 nan 8.310 nan 0.000 0.562 191 c N -0.476 118.114 118.600 -0.016 0.000 3.293 191 c HA 0.416 4.999 4.570 0.022 0.000 0.362 191 c C -1.354 172.745 174.090 0.016 0.000 1.539 191 c CA -0.634 55.688 56.329 -0.011 0.000 1.201 191 c CB 0.775 43.291 42.510 0.009 0.000 1.770 191 c HN 0.965 nan 8.230 nan 0.000 0.440 192 Q N 0.915 120.739 119.800 0.041 0.000 2.304 192 Q HA 0.328 4.681 4.340 0.022 0.000 0.315 192 Q C 1.095 177.147 176.000 0.087 0.000 1.075 192 Q CA 1.494 57.340 55.803 0.071 0.000 0.988 192 Q CB -0.262 28.530 28.738 0.089 0.000 1.146 192 Q HN 1.696 nan 8.270 nan 0.000 0.383 193 G N 3.110 111.974 108.800 0.107 0.000 2.258 193 G HA2 -0.240 3.733 3.960 0.022 0.000 0.233 193 G HA3 -0.240 3.733 3.960 0.022 0.000 0.233 193 G C 0.458 175.407 174.900 0.080 0.000 1.006 193 G CA 0.210 45.374 45.100 0.108 0.000 0.620 193 G HN 0.583 nan 8.290 nan 0.000 0.511 194 D N 1.113 121.549 120.400 0.059 0.000 2.333 194 D HA 0.186 4.839 4.640 0.022 0.000 0.208 194 D C 1.454 177.770 176.300 0.026 0.000 0.984 194 D CA 0.778 54.801 54.000 0.038 0.000 0.873 194 D CB 0.030 40.841 40.800 0.018 0.000 0.935 194 D HN 0.384 nan 8.370 nan 0.000 0.521 195 S N -0.528 115.188 115.700 0.027 0.000 2.561 195 S HA 0.257 4.740 4.470 0.022 0.000 0.294 195 S C 1.615 176.169 174.600 -0.076 0.000 1.294 195 S CA 0.871 59.063 58.200 -0.013 0.000 1.055 195 S CB 0.887 64.085 63.200 -0.004 0.000 0.819 195 S HN 0.484 nan 8.310 nan 0.000 0.503 196 G N 2.033 110.790 108.800 -0.073 0.000 2.320 196 G HA2 -0.212 3.761 3.960 0.022 0.000 0.242 196 G HA3 -0.212 3.761 3.960 0.022 0.000 0.242 196 G C 0.485 175.406 174.900 0.034 0.000 1.033 196 G CA 0.063 45.133 45.100 -0.051 0.000 0.620 196 G HN 1.181 nan 8.290 nan 0.000 0.517 197 G N 1.549 110.381 108.800 0.053 0.000 2.664 197 G HA2 0.506 4.480 3.960 0.022 0.000 0.242 197 G HA3 0.506 4.480 3.960 0.022 0.000 0.242 197 G C -1.727 173.265 174.900 0.153 0.000 1.225 197 G CA 0.162 45.321 45.100 0.100 0.000 0.849 197 G HN 0.480 nan 8.290 nan 0.000 0.581 198 P HA 0.206 nan 4.420 nan 0.000 0.284 198 P C -1.314 176.143 177.300 0.262 0.000 1.258 198 P CA -0.417 62.822 63.100 0.232 0.000 0.824 198 P CB 1.537 33.382 31.700 0.242 0.000 1.038 199 H N 1.882 121.069 119.070 0.196 0.000 2.551 199 H HA 0.525 5.094 4.556 0.022 0.000 0.321 199 H C -0.682 174.737 175.328 0.152 0.000 1.028 199 H CA -0.709 55.432 56.048 0.155 0.000 1.215 199 H CB 0.642 30.481 29.762 0.129 0.000 1.414 199 H HN 0.234 nan 8.280 nan 0.000 0.480 200 V N 2.632 122.508 119.914 -0.064 0.000 2.769 200 V HA 0.647 4.781 4.120 0.022 0.000 0.312 200 V C -0.402 175.684 176.094 -0.015 0.000 1.061 200 V CA -0.696 61.620 62.300 0.026 0.000 0.931 200 V CB 1.942 33.807 31.823 0.071 0.000 1.010 200 V HN 0.798 nan 8.190 nan 0.000 0.433 201 T N 3.109 117.694 114.554 0.051 0.000 2.779 201 T HA 0.428 4.792 4.350 0.022 0.000 0.280 201 T C -0.496 174.249 174.700 0.076 0.000 0.987 201 T CA -0.154 61.981 62.100 0.060 0.000 0.966 201 T CB 1.312 70.222 68.868 0.071 0.000 0.933 201 T HN 0.965 nan 8.240 nan 0.000 0.442 202 E N 2.594 122.868 120.200 0.122 0.000 2.130 202 E HA 0.392 4.756 4.350 0.022 0.000 0.284 202 E C -1.010 175.632 176.600 0.070 0.000 1.018 202 E CA -0.483 55.983 56.400 0.111 0.000 0.817 202 E CB 0.574 30.382 29.700 0.181 0.000 1.078 202 E HN 0.304 nan 8.360 nan 0.000 0.396 203 V N 5.913 125.837 119.914 0.017 0.000 2.275 203 V HA 0.113 4.247 4.120 0.022 0.000 0.272 203 V C -0.273 175.842 176.094 0.035 0.000 1.028 203 V CA -0.492 61.795 62.300 -0.020 0.000 0.810 203 V CB 0.594 32.193 31.823 -0.373 0.000 1.043 203 V HN 0.929 nan 8.190 nan 0.000 0.453 204 E N 3.708 123.931 120.200 0.039 0.000 2.222 204 E HA -0.289 4.075 4.350 0.022 0.000 0.189 204 E C 1.355 177.973 176.600 0.030 0.000 1.415 204 E CA 0.564 56.983 56.400 0.032 0.000 0.689 204 E CB -1.111 28.610 29.700 0.035 0.000 1.107 204 E HN 1.354 nan 8.360 nan 0.000 0.350 205 G N 0.071 108.889 108.800 0.030 0.000 2.267 205 G HA2 -0.358 3.615 3.960 0.022 0.000 0.257 205 G HA3 -0.358 3.615 3.960 0.022 0.000 0.257 205 G C 0.406 175.311 174.900 0.008 0.000 0.998 205 G CA 0.640 45.751 45.100 0.018 0.000 0.620 205 G HN 0.393 nan 8.290 nan 0.000 0.529 206 T N 2.146 116.703 114.554 0.005 0.000 2.743 206 T HA 0.595 4.959 4.350 0.022 0.000 0.292 206 T C 0.191 174.809 174.700 -0.138 0.000 0.972 206 T CA 0.169 62.227 62.100 -0.070 0.000 0.967 206 T CB 1.593 70.441 68.868 -0.033 0.000 0.926 206 T HN 0.262 nan 8.240 nan 0.000 0.459 207 S N 3.039 118.570 115.700 -0.281 0.000 2.545 207 S HA 0.526 5.010 4.470 0.022 0.000 0.275 207 S C -0.510 173.722 174.600 -0.613 0.000 1.299 207 S CA -0.452 57.537 58.200 -0.351 0.000 1.048 207 S CB 0.072 62.988 63.200 -0.473 0.000 0.938 207 S HN 0.470 nan 8.310 nan 0.000 0.496 208 F N 1.709 121.486 119.950 -0.288 0.000 2.508 208 F HA 0.452 4.992 4.527 0.022 0.000 0.325 208 F C -0.067 175.670 175.800 -0.104 0.000 1.090 208 F CA -1.075 56.813 58.000 -0.186 0.000 0.945 208 F CB 1.153 40.085 39.000 -0.114 0.000 1.156 208 F HN 0.316 nan 8.300 nan 0.000 0.463 209 L N 2.826 124.104 121.223 0.091 0.000 2.385 209 L HA 0.271 4.625 4.340 0.022 0.000 0.281 209 L C 0.849 177.863 176.870 0.240 0.000 1.106 209 L CA 0.571 55.482 54.840 0.119 0.000 0.856 209 L CB 0.156 42.271 42.059 0.092 0.000 1.186 209 L HN 0.824 nan 8.230 nan 0.000 0.453 210 T N 0.781 115.511 114.554 0.293 0.000 2.990 210 T HA 0.561 4.924 4.350 0.022 0.000 0.250 210 T C 0.645 175.563 174.700 0.364 0.000 1.041 210 T CA 0.202 62.480 62.100 0.298 0.000 1.010 210 T CB 0.347 69.384 68.868 0.282 0.000 1.003 210 T HN 0.692 nan 8.240 nan 0.000 0.499 211 G N 0.374 109.445 108.800 0.452 0.000 2.649 211 G HA2 0.669 4.642 3.960 0.022 0.000 0.290 211 G HA3 0.669 4.642 3.960 0.022 0.000 0.290 211 G C -2.088 173.018 174.900 0.343 0.000 1.426 211 G CA -0.987 44.377 45.100 0.440 0.000 0.794 211 G HN 0.297 nan 8.290 nan 0.000 0.483 212 I N 0.584 121.306 120.570 0.253 0.000 2.466 212 I HA 0.333 4.516 4.170 0.022 0.000 0.289 212 I C -0.157 176.052 176.117 0.155 0.000 1.026 212 I CA -0.724 60.692 61.300 0.193 0.000 1.078 212 I CB 2.285 40.345 38.000 0.100 0.000 1.249 212 I HN 0.288 nan 8.210 nan 0.000 0.429 213 I N 4.867 125.530 120.570 0.155 0.000 2.662 213 I HA -0.058 4.126 4.170 0.022 0.000 0.285 213 I C 1.102 177.150 176.117 -0.114 0.000 1.161 213 I CA 0.840 62.098 61.300 -0.070 0.000 1.415 213 I CB 0.759 38.771 38.000 0.021 0.000 1.385 213 I HN 0.702 nan 8.210 nan 0.000 0.552 214 S N 7.551 123.102 115.700 -0.249 0.000 3.066 214 S HA 0.280 4.763 4.470 0.022 0.000 0.235 214 S C -0.305 174.345 174.600 0.084 0.000 0.995 214 S CA -0.264 57.949 58.200 0.022 0.000 0.835 214 S CB 0.535 63.806 63.200 0.117 0.000 0.814 214 S HN 0.754 nan 8.310 nan 0.000 0.594 215 W N -0.305 120.799 121.300 -0.327 0.000 2.826 215 W HA 0.623 5.298 4.660 0.025 0.000 0.410 215 W C -0.414 175.943 176.519 -0.270 0.000 1.128 215 W CA -0.434 56.697 57.345 -0.357 0.000 1.176 215 W CB 0.227 29.386 29.460 -0.502 0.000 1.475 215 W HN 0.576 nan 8.180 nan 0.000 0.588 216 G N 0.015 108.820 108.800 0.009 0.000 2.342 216 G HA2 0.420 4.393 3.960 0.022 0.000 0.297 216 G HA3 0.420 4.393 3.960 0.022 0.000 0.297 216 G C -2.004 172.961 174.900 0.107 0.000 1.313 216 G CA -0.866 44.154 45.100 -0.133 0.000 0.830 216 G HN 0.521 nan 8.290 nan 0.000 0.506 220 c N 1.324 119.628 118.600 -0.494 0.000 3.465 220 c HA 0.686 5.270 4.570 0.022 0.000 0.193 220 c C -0.909 173.129 174.090 -0.086 0.000 1.515 220 c CA -0.239 55.974 56.329 -0.193 0.000 1.340 220 c CB -0.982 41.468 42.510 -0.100 0.000 1.928 220 c HN 0.522 nan 8.230 nan 0.000 0.510 221 M N 1.191 120.764 119.600 -0.045 0.000 2.602 221 M HA 0.128 4.621 4.480 0.022 0.000 0.267 221 M C -0.808 175.449 176.300 -0.071 0.000 0.922 221 M CA -0.312 54.967 55.300 -0.035 0.000 0.845 221 M CB 0.767 33.349 32.600 -0.030 0.000 1.824 221 M HN 0.304 nan 8.290 nan 0.000 0.578 222 K N 1.373 121.749 120.400 -0.040 0.000 2.472 222 K HA 0.401 4.734 4.320 0.022 0.000 0.280 222 K C 1.048 177.596 176.600 -0.086 0.000 1.028 222 K CA 1.899 58.158 56.287 -0.048 0.000 1.045 222 K CB 0.034 32.533 32.500 -0.002 0.000 0.902 222 K HN 1.064 nan 8.250 nan 0.000 0.478 223 G N 2.981 111.684 108.800 -0.161 0.000 2.194 223 G HA2 -0.178 3.795 3.960 0.022 0.000 0.236 223 G HA3 -0.178 3.795 3.960 0.022 0.000 0.236 223 G C -0.390 174.324 174.900 -0.309 0.000 0.987 223 G CA -0.035 44.968 45.100 -0.161 0.000 0.635 223 G HN 0.538 nan 8.290 nan 0.000 0.520 224 K N -0.310 119.835 120.400 -0.424 0.000 2.267 224 K HA 0.801 5.135 4.320 0.022 0.000 0.246 224 K C -0.933 175.278 176.600 -0.648 0.000 0.954 224 K CA -0.653 55.406 56.287 -0.380 0.000 0.824 224 K CB 1.739 34.145 32.500 -0.157 0.000 1.167 224 K HN 0.205 nan 8.250 nan 0.000 0.431 225 Y N -1.412 118.874 120.300 -0.023 0.000 2.634 225 Y HA 0.477 5.040 4.550 0.022 0.000 0.340 225 Y C 0.852 176.679 175.900 -0.121 0.000 1.058 225 Y CA -1.113 56.965 58.100 -0.037 0.000 1.081 225 Y CB 1.572 40.016 38.460 -0.026 0.000 1.295 225 Y HN 0.684 nan 8.280 nan 0.000 0.487 226 G N 1.541 110.407 108.800 0.111 0.000 2.415 226 G HA2 0.498 4.472 3.960 0.022 0.000 0.269 226 G HA3 0.498 4.472 3.960 0.022 0.000 0.269 226 G C -0.908 173.813 174.900 -0.299 0.000 1.209 226 G CA -0.327 44.693 45.100 -0.133 0.000 0.835 226 G HN 0.322 nan 8.290 nan 0.000 0.534 227 I N 1.408 121.502 120.570 -0.792 0.000 2.377 227 I HA 0.383 4.566 4.170 0.022 0.000 0.293 227 I C -0.854 174.670 176.117 -0.988 0.000 0.987 227 I CA -1.204 59.570 61.300 -0.877 0.000 1.185 227 I CB 1.154 38.179 38.000 -1.625 0.000 1.341 227 I HN 0.353 nan 8.210 nan 0.000 0.455 228 Y N 2.581 122.441 120.300 -0.733 0.000 2.485 228 Y HA 0.386 4.950 4.550 0.024 0.000 0.345 228 Y C 0.741 176.300 175.900 -0.569 0.000 0.998 228 Y CA -0.901 56.745 58.100 -0.756 0.000 1.059 228 Y CB 1.634 39.285 38.460 -1.348 0.000 1.234 228 Y HN 0.401 nan 8.280 nan 0.000 0.461 229 T N 2.825 117.309 114.554 -0.117 0.000 2.814 229 T HA 0.084 4.448 4.350 0.022 0.000 0.297 229 T C 0.013 174.807 174.700 0.158 0.000 0.956 229 T CA -0.587 61.532 62.100 0.032 0.000 1.123 229 T CB 0.123 69.001 68.868 0.017 0.000 0.902 229 T HN 0.371 nan 8.240 nan 0.000 0.528 230 K N 4.073 124.650 120.400 0.295 0.000 2.228 230 K HA 0.162 4.495 4.320 0.022 0.000 0.284 230 K C 1.049 177.880 176.600 0.385 0.000 1.088 230 K CA -0.312 56.230 56.287 0.424 0.000 0.941 230 K CB 0.014 32.712 32.500 0.329 0.000 1.158 230 K HN 0.377 nan 8.250 nan 0.000 0.438 231 V N 2.821 122.954 119.914 0.366 0.000 2.469 231 V HA -0.303 3.831 4.120 0.022 0.000 0.251 231 V C 2.279 178.522 176.094 0.248 0.000 1.064 231 V CA 2.201 64.712 62.300 0.351 0.000 1.066 231 V CB -0.559 31.438 31.823 0.289 0.000 0.667 231 V HN 0.929 nan 8.190 nan 0.000 0.461 232 S N 0.800 116.582 115.700 0.137 0.000 2.387 232 S HA -0.267 4.216 4.470 0.022 0.000 0.230 232 S C 1.955 176.543 174.600 -0.020 0.000 1.035 232 S CA 1.291 59.515 58.200 0.040 0.000 1.014 232 S CB -0.494 62.689 63.200 -0.029 0.000 0.836 232 S HN 0.586 nan 8.310 nan 0.000 0.466 233 R N -0.232 120.199 120.500 -0.115 0.000 2.276 233 R HA 0.092 4.446 4.340 0.022 0.000 0.203 233 R C 0.617 176.572 176.300 -0.574 0.000 1.017 233 R CA 0.829 56.698 56.100 -0.385 0.000 1.010 233 R CB -0.374 29.571 30.300 -0.592 0.000 0.900 233 R HN 0.645 nan 8.270 nan 0.000 0.469 234 Y N -1.396 118.960 120.300 0.094 0.000 2.500 234 Y HA 0.131 4.696 4.550 0.025 0.000 0.246 234 Y C 1.937 178.014 175.900 0.296 0.000 1.146 234 Y CA -0.392 57.816 58.100 0.180 0.000 1.230 234 Y CB 0.252 38.794 38.460 0.137 0.000 1.214 234 Y HN -0.292 nan 8.280 nan 0.000 0.526 235 V N 0.405 120.489 119.914 0.284 0.000 2.392 235 V HA -0.314 3.819 4.120 0.022 0.000 0.249 235 V C 1.613 177.827 176.094 0.199 0.000 1.059 235 V CA 2.256 64.693 62.300 0.229 0.000 1.051 235 V CB -0.423 31.492 31.823 0.153 0.000 0.658 235 V HN 0.431 nan 8.190 nan 0.000 0.455 236 N N -1.030 117.786 118.700 0.193 0.000 2.142 236 N HA -0.195 4.559 4.740 0.022 0.000 0.186 236 N C 1.375 177.016 175.510 0.217 0.000 1.023 236 N CA 1.495 54.641 53.050 0.160 0.000 0.852 236 N CB -0.385 38.185 38.487 0.139 0.000 0.998 236 N HN 0.710 nan 8.380 nan 0.000 0.424 237 W N 1.457 122.835 121.300 0.130 0.000 2.358 237 W HA 0.014 4.683 4.660 0.016 0.000 0.303 237 W C 1.542 178.111 176.519 0.082 0.000 1.208 237 W CA 1.074 58.513 57.345 0.158 0.000 1.274 237 W CB -0.290 29.361 29.460 0.319 0.000 1.138 237 W HN -0.025 nan 8.180 nan 0.000 0.515 238 I N 0.854 121.503 120.570 0.131 0.000 2.202 238 I HA -0.317 3.867 4.170 0.022 0.000 0.242 238 I C 2.407 178.372 176.117 -0.253 0.000 1.091 238 I CA 1.676 62.877 61.300 -0.166 0.000 1.368 238 I CB -0.671 37.376 38.000 0.079 0.000 1.058 238 I HN -0.089 nan 8.210 nan 0.000 0.410 239 K N 0.518 120.855 120.400 -0.105 0.000 2.057 239 K HA -0.234 4.100 4.320 0.022 0.000 0.207 239 K C 2.094 178.583 176.600 -0.185 0.000 1.049 239 K CA 1.502 57.717 56.287 -0.120 0.000 0.931 239 K CB -0.234 32.247 32.500 -0.032 0.000 0.714 239 K HN 0.342 nan 8.250 nan 0.000 0.440 240 E N 1.198 121.300 120.200 -0.162 0.000 2.085 240 E HA -0.210 4.154 4.350 0.022 0.000 0.194 240 E C 1.587 178.004 176.600 -0.305 0.000 0.994 240 E CA 1.235 57.532 56.400 -0.172 0.000 0.801 240 E CB 0.273 29.918 29.700 -0.091 0.000 0.743 240 E HN 0.061 nan 8.360 nan 0.000 0.453 241 K N -0.207 119.891 120.400 -0.503 0.000 2.243 241 K HA -0.027 4.306 4.320 0.022 0.000 0.201 241 K C 2.000 177.980 176.600 -1.034 0.000 1.051 241 K CA 1.402 57.273 56.287 -0.693 0.000 0.970 241 K CB -0.047 31.913 32.500 -0.899 0.000 0.755 241 K HN 0.278 nan 8.250 nan 0.000 0.465 242 T N -1.352 112.604 114.554 -0.996 0.000 3.163 242 T HA 0.181 4.544 4.350 0.022 0.000 0.252 242 T C 0.375 174.714 174.700 -0.601 0.000 1.056 242 T CA -0.406 60.898 62.100 -1.326 0.000 0.947 242 T CB -0.073 68.249 68.868 -0.910 0.000 1.016 242 T HN -0.080 nan 8.240 nan 0.000 0.554 243 K N 1.862 122.046 120.400 -0.360 0.000 2.491 243 K HA 0.174 4.508 4.320 0.022 0.000 0.279 243 K C -0.069 176.516 176.600 -0.025 0.000 1.026 243 K CA 0.057 56.259 56.287 -0.142 0.000 1.070 243 K CB 0.354 32.791 32.500 -0.105 0.000 0.887 243 K HN 0.400 nan 8.250 nan 0.000 0.481 244 L N 2.407 123.645 121.223 0.024 0.000 2.350 244 L HA 0.200 4.553 4.340 0.022 0.000 0.275 244 L C 0.837 177.739 176.870 0.053 0.000 1.099 244 L CA -0.170 54.718 54.840 0.081 0.000 0.808 244 L CB 1.340 43.449 42.059 0.083 0.000 1.149 244 L HN 0.683 nan 8.230 nan 0.000 0.442 245 T N 0.000 114.593 114.554 0.064 0.000 3.816 245 T HA 0.000 4.363 4.350 0.022 0.000 0.228 245 T CA 0.000 62.127 62.100 0.044 0.000 1.349 245 T CB 0.000 68.895 68.868 0.046 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658