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 2wcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAEVMSHVTA HFGKTLEEcR EESGLSVDIL DEFKHFWSDD FDVVHRELGc DATA SEQUENCE AIIcMSNKFS LMDDDVRMHH VNMDEYIKSF PNGQVLAEKM VKLIHNcEKQ DATA SEQUENCE FDTETDDcTR VVKVAAcFKE DSRKEGIAPE VAMVEAVIEK Y 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.655 174.700 -0.075 0.000 1.109 1 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 2 A N 0.222 122.977 122.820 -0.108 0.000 1.930 2 A HA 0.040 4.326 4.320 -0.057 0.000 0.217 2 A C 2.080 179.560 177.584 -0.175 0.000 1.175 2 A CA 2.080 54.011 52.037 -0.177 0.000 0.627 2 A CB -1.009 17.881 19.000 -0.183 0.000 0.815 2 A HN 0.976 nan 8.150 nan 0.000 0.443 3 E N -0.150 119.976 120.200 -0.124 0.000 2.072 3 E HA -0.120 4.196 4.350 -0.057 0.000 0.191 3 E C 1.842 178.374 176.600 -0.113 0.000 0.985 3 E CA 1.335 57.652 56.400 -0.139 0.000 0.801 3 E CB -0.095 29.553 29.700 -0.087 0.000 0.750 3 E HN 0.332 nan 8.360 nan 0.000 0.452 4 V N 1.028 120.932 119.914 -0.017 0.000 2.343 4 V HA -0.277 3.809 4.120 -0.057 0.000 0.247 4 V C 2.441 178.503 176.094 -0.053 0.000 1.051 4 V CA 1.847 64.174 62.300 0.045 0.000 1.036 4 V CB -0.465 31.389 31.823 0.052 0.000 0.654 4 V HN 0.378 nan 8.190 nan 0.000 0.451 5 M N 1.320 120.865 119.600 -0.090 0.000 2.213 5 M HA -0.144 4.302 4.480 -0.057 0.000 0.263 5 M C 2.352 178.574 176.300 -0.130 0.000 1.062 5 M CA 2.126 57.366 55.300 -0.099 0.000 1.105 5 M CB -0.589 31.898 32.600 -0.187 0.000 1.385 5 M HN 0.542 nan 8.290 nan 0.000 0.417 6 S N -1.649 113.932 115.700 -0.199 0.000 2.368 6 S HA -0.172 4.263 4.470 -0.057 0.000 0.224 6 S C 1.844 176.355 174.600 -0.150 0.000 1.029 6 S CA 1.502 59.590 58.200 -0.187 0.000 0.988 6 S CB -1.035 62.020 63.200 -0.243 0.000 0.838 6 S HN 0.675 nan 8.310 nan 0.000 0.462 7 H N 0.726 119.707 119.070 -0.150 0.000 2.321 7 H HA 0.025 4.545 4.556 -0.060 0.000 0.300 7 H C 2.240 177.225 175.328 -0.573 0.000 1.087 7 H CA 1.601 57.504 56.048 -0.242 0.000 1.319 7 H CB -0.231 29.410 29.762 -0.200 0.000 1.379 7 H HN 0.227 nan 8.280 nan 0.000 0.501 8 V N 0.165 119.716 119.914 -0.605 0.000 2.343 8 V HA -0.279 3.807 4.120 -0.057 0.000 0.247 8 V C 2.253 178.309 176.094 -0.063 0.000 1.051 8 V CA 2.288 64.189 62.300 -0.666 0.000 1.036 8 V CB -0.604 31.009 31.823 -0.351 0.000 0.654 8 V HN 0.548 nan 8.190 nan 0.000 0.451 9 T N 0.344 114.968 114.554 0.117 0.000 2.777 9 T HA -0.130 4.186 4.350 -0.057 0.000 0.266 9 T C 2.062 176.963 174.700 0.336 0.000 1.040 9 T CA 1.577 63.900 62.100 0.373 0.000 1.141 9 T CB -0.423 68.759 68.868 0.523 0.000 0.868 9 T HN 0.568 nan 8.240 nan 0.000 0.444 10 A N 1.070 124.021 122.820 0.218 0.000 1.933 10 A HA -0.178 4.108 4.320 -0.057 0.000 0.218 10 A C 2.171 179.904 177.584 0.249 0.000 1.175 10 A CA 1.612 53.777 52.037 0.213 0.000 0.628 10 A CB -0.789 18.301 19.000 0.149 0.000 0.814 10 A HN 0.648 nan 8.150 nan 0.000 0.444 11 H N -2.038 117.156 119.070 0.206 0.000 2.343 11 H HA -0.086 4.446 4.556 -0.040 0.000 0.303 11 H C 1.966 177.474 175.328 0.301 0.000 1.068 11 H CA 1.724 57.954 56.048 0.303 0.000 1.359 11 H CB -0.356 29.690 29.762 0.473 0.000 1.402 11 H HN 0.443 nan 8.280 nan 0.000 0.515 12 F N 1.531 121.551 119.950 0.116 0.000 2.126 12 F HA -0.101 4.411 4.527 -0.025 0.000 0.299 12 F C 2.549 178.272 175.800 -0.128 0.000 1.096 12 F CA 1.842 59.840 58.000 -0.004 0.000 1.255 12 F CB -0.719 38.262 39.000 -0.032 0.000 0.997 12 F HN 0.193 nan 8.300 nan 0.000 0.479 13 G N -0.138 108.607 108.800 -0.091 0.000 2.535 13 G HA2 -0.236 3.689 3.960 -0.057 0.000 0.218 13 G HA3 -0.236 3.689 3.960 -0.057 0.000 0.218 13 G C 1.530 176.351 174.900 -0.132 0.000 1.122 13 G CA 0.417 45.381 45.100 -0.227 0.000 0.769 13 G HN 0.376 nan 8.290 nan 0.000 0.549 14 K N 0.395 120.743 120.400 -0.085 0.000 2.574 14 K HA -0.015 4.271 4.320 -0.057 0.000 0.193 14 K C 1.999 178.523 176.600 -0.125 0.000 1.035 14 K CA 1.211 57.457 56.287 -0.069 0.000 0.982 14 K CB 0.077 32.547 32.500 -0.049 0.000 0.795 14 K HN 0.439 nan 8.250 nan 0.000 0.491 15 T N -2.051 112.368 114.554 -0.226 0.000 3.054 15 T HA 0.086 4.401 4.350 -0.057 0.000 0.255 15 T C 1.481 176.021 174.700 -0.266 0.000 1.035 15 T CA -0.337 61.592 62.100 -0.285 0.000 0.941 15 T CB 0.078 68.684 68.868 -0.436 0.000 1.026 15 T HN -0.003 nan 8.240 nan 0.000 0.533 16 L N 1.991 123.076 121.223 -0.229 0.000 2.017 16 L HA 0.020 4.325 4.340 -0.057 0.000 0.208 16 L C 2.378 179.199 176.870 -0.081 0.000 1.073 16 L CA 1.919 56.676 54.840 -0.137 0.000 0.745 16 L CB -0.631 41.416 42.059 -0.019 0.000 0.894 16 L HN 0.083 nan 8.230 nan 0.000 0.432 17 E N 0.283 120.444 120.200 -0.064 0.000 2.110 17 E HA -0.240 4.075 4.350 -0.057 0.000 0.193 17 E C 1.954 178.518 176.600 -0.059 0.000 0.988 17 E CA 1.433 57.806 56.400 -0.046 0.000 0.804 17 E CB -0.297 29.383 29.700 -0.033 0.000 0.745 17 E HN 0.815 nan 8.360 nan 0.000 0.458 18 E N -0.420 119.728 120.200 -0.085 0.000 2.482 18 E HA -0.071 4.245 4.350 -0.057 0.000 0.196 18 E C 1.350 177.896 176.600 -0.090 0.000 1.047 18 E CA 0.553 56.901 56.400 -0.088 0.000 0.869 18 E CB -0.110 29.524 29.700 -0.109 0.000 0.836 18 E HN 0.079 nan 8.360 nan 0.000 0.520 19 c N 0.669 119.211 118.600 -0.096 0.000 3.038 19 c HA 0.297 4.833 4.570 -0.057 0.000 0.279 19 c C 2.304 176.366 174.090 -0.047 0.000 1.276 19 c CA -0.470 55.808 56.329 -0.084 0.000 1.697 19 c CB -0.959 41.482 42.510 -0.116 0.000 2.032 19 c HN 0.454 nan 8.230 nan 0.000 0.636 20 R N 1.770 122.249 120.500 -0.036 0.000 2.073 20 R HA -0.162 4.144 4.340 -0.057 0.000 0.234 20 R C 2.119 178.410 176.300 -0.014 0.000 1.134 20 R CA 1.768 57.857 56.100 -0.017 0.000 0.952 20 R CB -0.185 30.106 30.300 -0.015 0.000 0.850 20 R HN 0.628 nan 8.270 nan 0.000 0.433 21 E N 0.359 120.547 120.200 -0.020 0.000 2.072 21 E HA -0.210 4.105 4.350 -0.057 0.000 0.191 21 E C 1.674 178.266 176.600 -0.013 0.000 0.985 21 E CA 1.542 57.932 56.400 -0.016 0.000 0.801 21 E CB 0.059 29.748 29.700 -0.019 0.000 0.750 21 E HN 0.565 nan 8.360 nan 0.000 0.452 22 E N 0.035 120.224 120.200 -0.018 0.000 2.285 22 E HA -0.094 4.222 4.350 -0.057 0.000 0.194 22 E C 1.790 178.387 176.600 -0.005 0.000 0.997 22 E CA 1.196 57.588 56.400 -0.014 0.000 0.845 22 E CB 0.095 29.782 29.700 -0.022 0.000 0.782 22 E HN 0.199 nan 8.360 nan 0.000 0.491 23 S N -0.236 115.463 115.700 -0.002 0.000 2.503 23 S HA 0.277 4.712 4.470 -0.057 0.000 0.217 23 S C 1.732 176.343 174.600 0.018 0.000 0.999 23 S CA 0.228 58.435 58.200 0.012 0.000 0.914 23 S CB 0.292 63.504 63.200 0.020 0.000 0.782 23 S HN 0.519 nan 8.310 nan 0.000 0.520 24 G N 0.978 109.785 108.800 0.010 0.000 2.155 24 G HA2 -0.251 3.675 3.960 -0.057 0.000 0.257 24 G HA3 -0.251 3.675 3.960 -0.057 0.000 0.257 24 G C -0.088 174.817 174.900 0.009 0.000 0.983 24 G CA 0.325 45.432 45.100 0.011 0.000 0.676 24 G HN 0.654 nan 8.290 nan 0.000 0.528 25 L N 2.992 124.221 121.223 0.011 0.000 2.448 25 L HA 0.544 4.849 4.340 -0.057 0.000 0.278 25 L C 0.930 177.797 176.870 -0.006 0.000 1.201 25 L CA -0.234 54.611 54.840 0.007 0.000 1.036 25 L CB -0.129 41.952 42.059 0.036 0.000 1.325 25 L HN 0.228 nan 8.230 nan 0.000 0.441 26 S N 2.507 118.194 115.700 -0.021 0.000 2.573 26 S HA 0.062 4.498 4.470 -0.057 0.000 0.277 26 S C 1.621 176.209 174.600 -0.020 0.000 1.346 26 S CA -0.615 57.574 58.200 -0.019 0.000 1.034 26 S CB 1.297 64.484 63.200 -0.022 0.000 0.879 26 S HN 0.425 nan 8.310 nan 0.000 0.528 27 V N 1.368 121.272 119.914 -0.016 0.000 2.469 27 V HA -0.183 3.902 4.120 -0.057 0.000 0.251 27 V C 1.751 177.830 176.094 -0.024 0.000 1.064 27 V CA 1.824 64.113 62.300 -0.019 0.000 1.066 27 V CB -0.597 31.216 31.823 -0.018 0.000 0.667 27 V HN 0.767 nan 8.190 nan 0.000 0.461 28 D N -0.490 119.897 120.400 -0.021 0.000 2.348 28 D HA 0.020 4.625 4.640 -0.057 0.000 0.216 28 D C 1.946 178.239 176.300 -0.011 0.000 0.970 28 D CA 0.856 54.847 54.000 -0.015 0.000 0.889 28 D CB 0.231 41.025 40.800 -0.009 0.000 0.912 28 D HN 0.441 nan 8.370 nan 0.000 0.524 29 I N -0.257 120.290 120.570 -0.038 0.000 2.429 29 I HA -0.052 4.084 4.170 -0.057 0.000 0.247 29 I C 0.470 176.636 176.117 0.081 0.000 1.099 29 I CA 0.420 61.687 61.300 -0.054 0.000 1.422 29 I CB 0.430 38.280 38.000 -0.251 0.000 1.112 29 I HN -0.107 nan 8.210 nan 0.000 0.430 30 L N 0.136 121.367 121.223 0.014 0.000 2.528 30 L HA 0.268 4.574 4.340 -0.057 0.000 0.267 30 L C 0.005 176.845 176.870 -0.050 0.000 0.961 30 L CA -0.108 54.702 54.840 -0.050 0.000 0.866 30 L CB 1.255 43.262 42.059 -0.088 0.000 1.248 30 L HN -0.073 nan 8.230 nan 0.000 0.404 31 D N 2.008 122.358 120.400 -0.084 0.000 2.144 31 D HA 0.008 4.614 4.640 -0.057 0.000 0.207 31 D C -0.399 175.888 176.300 -0.021 0.000 0.970 31 D CA 1.063 55.028 54.000 -0.058 0.000 0.853 31 D CB 0.792 41.535 40.800 -0.094 0.000 1.007 31 D HN 0.543 nan 8.370 nan 0.000 0.469 32 E N -0.223 119.966 120.200 -0.020 0.000 2.248 32 E HA 0.079 4.395 4.350 -0.057 0.000 0.267 32 E C 0.125 176.777 176.600 0.087 0.000 0.877 32 E CA -0.757 55.673 56.400 0.049 0.000 0.759 32 E CB 1.583 31.311 29.700 0.045 0.000 1.182 32 E HN 0.010 nan 8.360 nan 0.000 0.418 33 F N 3.807 123.766 119.950 0.016 0.000 2.192 33 F HA -0.240 4.256 4.527 -0.052 0.000 0.301 33 F C 2.168 178.031 175.800 0.104 0.000 1.079 33 F CA 1.978 60.002 58.000 0.039 0.000 1.303 33 F CB 0.134 39.166 39.000 0.053 0.000 1.024 33 F HN 0.442 nan 8.300 nan 0.000 0.494 34 K N -1.061 119.462 120.400 0.204 0.000 2.160 34 K HA -0.323 3.963 4.320 -0.057 0.000 0.206 34 K C 1.834 178.520 176.600 0.144 0.000 1.047 34 K CA 2.148 58.566 56.287 0.219 0.000 0.930 34 K CB -1.130 31.492 32.500 0.203 0.000 0.720 34 K HN 0.400 nan 8.250 nan 0.000 0.450 35 H N 0.196 119.207 119.070 -0.099 0.000 2.521 35 H HA -0.073 4.448 4.556 -0.059 0.000 0.286 35 H C 1.512 176.638 175.328 -0.337 0.000 1.034 35 H CA 0.971 56.912 56.048 -0.179 0.000 1.278 35 H CB -0.284 29.329 29.762 -0.250 0.000 1.386 35 H HN 0.358 nan 8.280 nan 0.000 0.567 36 F N -0.373 119.156 119.950 -0.701 0.000 2.141 36 F HA -0.314 4.180 4.527 -0.056 0.000 0.300 36 F C 1.128 176.650 175.800 -0.464 0.000 1.079 36 F CA 1.880 59.430 58.000 -0.751 0.000 1.264 36 F CB -0.414 37.903 39.000 -1.140 0.000 1.011 36 F HN 0.227 nan 8.300 nan 0.000 0.487 37 W N 0.864 122.132 121.300 -0.053 0.000 3.256 37 W HA 0.162 4.787 4.660 -0.059 0.000 0.269 37 W C 1.251 177.683 176.519 -0.145 0.000 1.310 37 W CA 0.281 57.589 57.345 -0.062 0.000 1.673 37 W CB -0.619 28.875 29.460 0.057 0.000 1.115 37 W HN -0.066 nan 8.180 nan 0.000 0.686 38 S N 0.257 115.909 115.700 -0.080 0.000 2.576 38 S HA 0.001 4.437 4.470 -0.057 0.000 0.276 38 S C 0.891 175.440 174.600 -0.085 0.000 1.339 38 S CA -0.442 57.691 58.200 -0.112 0.000 1.039 38 S CB 1.238 64.223 63.200 -0.359 0.000 0.902 38 S HN 0.065 nan 8.310 nan 0.000 0.516 39 D N 1.301 121.687 120.400 -0.024 0.000 2.221 39 D HA -0.113 4.492 4.640 -0.057 0.000 0.204 39 D C 1.031 177.310 176.300 -0.034 0.000 0.982 39 D CA 1.402 55.389 54.000 -0.022 0.000 0.857 39 D CB -0.181 40.618 40.800 -0.001 0.000 0.934 39 D HN 0.743 nan 8.370 nan 0.000 0.475 40 D N -0.690 119.699 120.400 -0.018 0.000 2.346 40 D HA -0.068 4.538 4.640 -0.057 0.000 0.206 40 D C 0.518 176.821 176.300 0.004 0.000 1.001 40 D CA -0.264 53.743 54.000 0.011 0.000 0.871 40 D CB 0.062 40.909 40.800 0.079 0.000 0.943 40 D HN 0.141 nan 8.370 nan 0.000 0.518 41 F N 3.587 123.396 119.950 -0.235 0.000 2.466 41 F HA 0.102 4.597 4.527 -0.052 0.000 0.363 41 F C 0.078 175.746 175.800 -0.220 0.000 1.109 41 F CA -0.663 57.195 58.000 -0.237 0.000 1.161 41 F CB 0.321 39.027 39.000 -0.490 0.000 1.117 41 F HN -0.303 nan 8.300 nan 0.000 0.539 42 D N 5.843 125.771 120.400 -0.788 0.000 2.277 42 D HA 0.138 4.744 4.640 -0.057 0.000 0.249 42 D C -0.385 175.303 176.300 -1.019 0.000 1.134 42 D CA -0.034 53.555 54.000 -0.685 0.000 0.863 42 D CB 2.060 42.616 40.800 -0.407 0.000 1.143 42 D HN 0.213 nan 8.370 nan 0.000 0.458 43 V N 3.691 123.207 119.914 -0.664 0.000 2.299 43 V HA 0.052 4.137 4.120 -0.057 0.000 0.255 43 V C 1.297 177.244 176.094 -0.246 0.000 1.100 43 V CA -0.035 62.019 62.300 -0.409 0.000 0.938 43 V CB 0.451 32.085 31.823 -0.314 0.000 1.139 43 V HN 0.541 nan 8.190 nan 0.000 0.490 44 V N 0.597 120.382 119.914 -0.215 0.000 3.309 44 V HA 0.350 4.436 4.120 -0.057 0.000 0.268 44 V C 0.549 176.534 176.094 -0.182 0.000 1.631 44 V CA -0.095 62.072 62.300 -0.222 0.000 1.018 44 V CB -0.479 31.149 31.823 -0.325 0.000 0.841 44 V HN 0.667 nan 8.190 nan 0.000 0.418 45 H N 1.615 120.654 119.070 -0.052 0.000 2.722 45 H HA 0.475 4.999 4.556 -0.053 0.000 0.328 45 H C 1.440 176.777 175.328 0.016 0.000 1.067 45 H CA 0.656 56.701 56.048 -0.004 0.000 1.447 45 H CB 1.271 31.055 29.762 0.037 0.000 1.469 45 H HN 0.222 nan 8.280 nan 0.000 0.544 46 R N 2.444 123.007 120.500 0.105 0.000 2.103 46 R HA -0.240 4.066 4.340 -0.057 0.000 0.242 46 R C 1.032 177.393 176.300 0.102 0.000 1.142 46 R CA 2.009 58.154 56.100 0.075 0.000 0.960 46 R CB 0.114 30.444 30.300 0.049 0.000 0.858 46 R HN 0.720 nan 8.270 nan 0.000 0.439 47 E N 0.396 120.674 120.200 0.130 0.000 2.118 47 E HA -0.220 4.096 4.350 -0.057 0.000 0.195 47 E C 1.760 178.429 176.600 0.116 0.000 0.992 47 E CA 1.262 57.722 56.400 0.101 0.000 0.804 47 E CB -0.221 29.527 29.700 0.080 0.000 0.741 47 E HN 0.228 nan 8.360 nan 0.000 0.458 48 L N 0.271 121.596 121.223 0.169 0.000 2.093 48 L HA 0.013 4.319 4.340 -0.057 0.000 0.208 48 L C 2.069 179.048 176.870 0.182 0.000 1.085 48 L CA 2.109 57.073 54.840 0.206 0.000 0.755 48 L CB -0.914 41.321 42.059 0.294 0.000 0.904 48 L HN 0.154 nan 8.230 nan 0.000 0.435 49 G N -1.142 107.741 108.800 0.139 0.000 2.446 49 G HA2 -0.285 3.641 3.960 -0.057 0.000 0.217 49 G HA3 -0.285 3.641 3.960 -0.057 0.000 0.217 49 G C 1.601 176.553 174.900 0.086 0.000 1.168 49 G CA 1.044 46.205 45.100 0.103 0.000 0.771 49 G HN 0.527 nan 8.290 nan 0.000 0.551 50 c N 0.884 119.527 118.600 0.073 0.000 2.429 50 c HA 0.162 4.698 4.570 -0.057 0.000 0.277 50 c C 3.548 177.667 174.090 0.048 0.000 1.262 50 c CA 0.829 57.189 56.329 0.052 0.000 1.733 50 c CB -0.978 41.557 42.510 0.041 0.000 2.010 50 c HN 0.578 nan 8.230 nan 0.000 0.483 51 A N 0.432 123.291 122.820 0.065 0.000 1.902 51 A HA -0.132 4.153 4.320 -0.057 0.000 0.217 51 A C 1.982 179.592 177.584 0.044 0.000 1.181 51 A CA 1.650 53.714 52.037 0.046 0.000 0.623 51 A CB -0.595 18.452 19.000 0.078 0.000 0.818 51 A HN 0.608 nan 8.150 nan 0.000 0.443 52 I N -0.381 120.259 120.570 0.116 0.000 2.394 52 I HA -0.229 3.906 4.170 -0.057 0.000 0.251 52 I C 2.179 178.370 176.117 0.124 0.000 1.136 52 I CA 0.958 62.356 61.300 0.163 0.000 1.425 52 I CB -0.268 37.869 38.000 0.228 0.000 1.079 52 I HN 0.315 nan 8.210 nan 0.000 0.425 53 I N -0.048 120.568 120.570 0.077 0.000 2.179 53 I HA -0.376 3.760 4.170 -0.057 0.000 0.242 53 I C 2.857 178.982 176.117 0.013 0.000 1.088 53 I CA 1.258 62.589 61.300 0.051 0.000 1.357 53 I CB -0.519 37.503 38.000 0.038 0.000 1.051 53 I HN 0.439 nan 8.210 nan 0.000 0.409 54 c N 1.281 119.870 118.600 -0.018 0.000 2.413 54 c HA -0.217 4.319 4.570 -0.057 0.000 0.276 54 c C 2.946 176.953 174.090 -0.138 0.000 1.236 54 c CA 1.229 57.516 56.329 -0.071 0.000 1.735 54 c CB -0.737 41.729 42.510 -0.073 0.000 2.031 54 c HN 0.423 nan 8.230 nan 0.000 0.474 55 M N 0.609 120.103 119.600 -0.176 0.000 2.117 55 M HA -0.130 4.315 4.480 -0.057 0.000 0.262 55 M C 2.456 178.654 176.300 -0.170 0.000 1.065 55 M CA 2.179 57.256 55.300 -0.371 0.000 1.114 55 M CB -0.497 31.683 32.600 -0.699 0.000 1.361 55 M HN 0.395 nan 8.290 nan 0.000 0.408 56 S N 0.532 116.299 115.700 0.112 0.000 2.382 56 S HA -0.092 4.344 4.470 -0.057 0.000 0.228 56 S C 1.602 176.256 174.600 0.089 0.000 1.027 56 S CA 1.142 59.498 58.200 0.260 0.000 0.991 56 S CB -0.432 62.889 63.200 0.201 0.000 0.823 56 S HN 0.443 nan 8.310 nan 0.000 0.469 57 N N 1.145 119.837 118.700 -0.013 0.000 2.331 57 N HA 0.016 4.721 4.740 -0.057 0.000 0.180 57 N C 1.461 176.892 175.510 -0.132 0.000 1.019 57 N CA 0.613 53.634 53.050 -0.048 0.000 0.881 57 N CB -0.144 38.315 38.487 -0.047 0.000 0.972 57 N HN 0.227 nan 8.380 nan 0.000 0.435 58 K N 0.257 120.493 120.400 -0.273 0.000 2.103 58 K HA -0.063 4.222 4.320 -0.057 0.000 0.207 58 K C 0.913 177.221 176.600 -0.487 0.000 1.048 58 K CA 0.934 56.929 56.287 -0.487 0.000 0.930 58 K CB -0.406 31.587 32.500 -0.846 0.000 0.716 58 K HN 0.260 nan 8.250 nan 0.000 0.444 59 F N 0.661 120.552 119.950 -0.098 0.000 2.639 59 F HA 0.196 4.693 4.527 -0.050 0.000 0.302 59 F C 0.371 176.095 175.800 -0.127 0.000 1.097 59 F CA -0.482 57.448 58.000 -0.116 0.000 1.294 59 F CB -0.127 38.739 39.000 -0.223 0.000 1.027 59 F HN -0.198 nan 8.300 nan 0.000 0.550 60 S N 0.593 116.309 115.700 0.027 0.000 3.641 60 S HA -0.203 4.233 4.470 -0.057 0.000 0.346 60 S C 1.078 175.648 174.600 -0.049 0.000 1.074 60 S CA 0.437 58.617 58.200 -0.034 0.000 1.026 60 S CB -1.879 61.266 63.200 -0.090 0.000 0.908 60 S HN 0.453 nan 8.310 nan 0.000 0.479 61 L N -1.025 120.215 121.223 0.027 0.000 2.567 61 L HA 0.222 4.527 4.340 -0.057 0.000 0.225 61 L C 1.011 177.935 176.870 0.090 0.000 1.119 61 L CA 0.537 55.395 54.840 0.031 0.000 0.871 61 L CB -0.095 41.963 42.059 -0.001 0.000 1.036 61 L HN 0.398 nan 8.230 nan 0.000 0.459 62 M N 0.448 120.106 119.600 0.097 0.000 2.508 62 M HA 0.261 4.707 4.480 -0.057 0.000 0.327 62 M C -0.745 175.651 176.300 0.160 0.000 1.160 62 M CA -0.653 54.719 55.300 0.121 0.000 0.980 62 M CB 1.988 34.638 32.600 0.083 0.000 1.693 62 M HN -0.027 nan 8.290 nan 0.000 0.452 63 D N 0.176 120.680 120.400 0.173 0.000 2.466 63 D HA 0.139 4.745 4.640 -0.057 0.000 0.262 63 D C 0.560 176.920 176.300 0.100 0.000 1.177 63 D CA -0.429 53.673 54.000 0.170 0.000 1.035 63 D CB 0.546 41.411 40.800 0.109 0.000 1.105 63 D HN 0.622 nan 8.370 nan 0.000 0.551 64 D N -1.381 119.067 120.400 0.080 0.000 2.378 64 D HA -0.175 4.431 4.640 -0.057 0.000 0.222 64 D C 0.307 176.633 176.300 0.044 0.000 0.980 64 D CA 0.302 54.334 54.000 0.053 0.000 0.907 64 D CB -0.134 40.692 40.800 0.043 0.000 0.899 64 D HN 0.285 nan 8.370 nan 0.000 0.527 65 D N 0.604 121.031 120.400 0.046 0.000 2.328 65 D HA -0.009 4.597 4.640 -0.057 0.000 0.226 65 D C 0.657 176.986 176.300 0.050 0.000 1.066 65 D CA -0.116 53.910 54.000 0.042 0.000 0.861 65 D CB 0.313 41.136 40.800 0.039 0.000 0.912 65 D HN -0.065 nan 8.370 nan 0.000 0.521 66 V N -0.073 119.874 119.914 0.055 0.000 5.117 66 V HA -0.357 3.729 4.120 -0.057 0.000 0.285 66 V C 0.487 176.619 176.094 0.063 0.000 0.490 66 V CA 1.062 63.395 62.300 0.056 0.000 0.728 66 V CB -2.095 29.755 31.823 0.045 0.000 0.597 66 V HN 0.265 nan 8.190 nan 0.000 1.265 67 R N -0.751 119.794 120.500 0.076 0.000 2.912 67 R HA 0.771 5.077 4.340 -0.057 0.000 0.262 67 R C 0.090 176.455 176.300 0.108 0.000 1.057 67 R CA -0.992 55.161 56.100 0.088 0.000 0.981 67 R CB 1.458 31.817 30.300 0.098 0.000 1.201 67 R HN 0.396 nan 8.270 nan 0.000 0.484 68 M N 2.158 121.819 119.600 0.101 0.000 2.251 68 M HA -0.004 4.441 4.480 -0.057 0.000 0.343 68 M C -0.539 175.889 176.300 0.214 0.000 1.245 68 M CA 0.394 55.754 55.300 0.100 0.000 1.061 68 M CB 0.448 33.046 32.600 -0.003 0.000 1.723 68 M HN 0.514 nan 8.290 nan 0.000 0.449 69 H N 5.241 124.378 119.070 0.112 0.000 2.846 69 H HA 0.140 4.662 4.556 -0.056 0.000 0.278 69 H C 0.406 175.841 175.328 0.178 0.000 1.117 69 H CA 0.402 56.538 56.048 0.147 0.000 1.406 69 H CB 0.217 30.030 29.762 0.084 0.000 1.445 69 H HN 0.884 nan 8.280 nan 0.000 0.469 70 H N 2.889 121.980 119.070 0.034 0.000 2.321 70 H HA -0.127 4.395 4.556 -0.057 0.000 0.300 70 H C 1.880 177.283 175.328 0.124 0.000 1.087 70 H CA 1.425 57.506 56.048 0.055 0.000 1.319 70 H CB 0.652 30.402 29.762 -0.019 0.000 1.379 70 H HN 0.356 nan 8.280 nan 0.000 0.501 71 V N 1.650 121.754 119.914 0.316 0.000 2.358 71 V HA -0.218 3.868 4.120 -0.057 0.000 0.246 71 V C 1.909 178.157 176.094 0.257 0.000 1.047 71 V CA 1.556 64.012 62.300 0.260 0.000 1.035 71 V CB -0.324 31.640 31.823 0.236 0.000 0.658 71 V HN 0.467 nan 8.190 nan 0.000 0.452 72 N N -0.265 118.652 118.700 0.361 0.000 2.223 72 N HA -0.154 4.551 4.740 -0.057 0.000 0.185 72 N C 1.656 177.237 175.510 0.119 0.000 1.016 72 N CA 1.498 54.589 53.050 0.067 0.000 0.863 72 N CB -0.398 37.932 38.487 -0.261 0.000 0.983 72 N HN 0.432 nan 8.380 nan 0.000 0.429 73 M N 0.973 120.667 119.600 0.155 0.000 2.156 73 M HA -0.073 4.373 4.480 -0.057 0.000 0.264 73 M C 1.546 177.932 176.300 0.144 0.000 1.067 73 M CA 1.497 56.875 55.300 0.129 0.000 1.131 73 M CB -0.463 32.169 32.600 0.054 0.000 1.368 73 M HN 0.011 nan 8.290 nan 0.000 0.416 74 D N -0.381 120.088 120.400 0.116 0.000 2.104 74 D HA -0.208 4.398 4.640 -0.057 0.000 0.194 74 D C 1.730 178.081 176.300 0.085 0.000 0.994 74 D CA 1.870 55.924 54.000 0.090 0.000 0.830 74 D CB -0.040 40.808 40.800 0.080 0.000 0.959 74 D HN 0.603 nan 8.370 nan 0.000 0.452 75 E N -1.274 118.981 120.200 0.091 0.000 2.110 75 E HA -0.199 4.117 4.350 -0.057 0.000 0.193 75 E C 1.788 178.427 176.600 0.065 0.000 0.988 75 E CA 0.672 57.106 56.400 0.057 0.000 0.804 75 E CB -0.220 29.510 29.700 0.049 0.000 0.745 75 E HN 0.456 nan 8.360 nan 0.000 0.458 76 Y N 1.312 121.601 120.300 -0.019 0.000 2.145 76 Y HA -0.199 4.315 4.550 -0.059 0.000 0.286 76 Y C 1.922 177.864 175.900 0.071 0.000 1.145 76 Y CA 1.378 59.465 58.100 -0.022 0.000 1.148 76 Y CB -0.180 38.288 38.460 0.013 0.000 0.981 76 Y HN -0.058 nan 8.280 nan 0.000 0.507 77 I N 0.152 120.781 120.570 0.100 0.000 2.226 77 I HA -0.322 3.814 4.170 -0.057 0.000 0.245 77 I C 2.154 178.312 176.117 0.068 0.000 1.100 77 I CA 1.629 62.985 61.300 0.094 0.000 1.374 77 I CB -0.425 37.630 38.000 0.092 0.000 1.057 77 I HN 0.086 nan 8.210 nan 0.000 0.413 78 K N 0.652 121.051 120.400 -0.003 0.000 2.442 78 K HA -0.104 4.182 4.320 -0.057 0.000 0.198 78 K C 1.995 178.500 176.600 -0.158 0.000 1.044 78 K CA 1.433 57.691 56.287 -0.047 0.000 0.948 78 K CB -0.169 32.311 32.500 -0.034 0.000 0.762 78 K HN 0.418 nan 8.250 nan 0.000 0.472 79 S N -0.103 115.403 115.700 -0.325 0.000 2.562 79 S HA 0.052 4.488 4.470 -0.057 0.000 0.221 79 S C 0.378 174.474 174.600 -0.839 0.000 0.975 79 S CA -0.221 57.629 58.200 -0.583 0.000 0.918 79 S CB -0.120 62.631 63.200 -0.749 0.000 0.772 79 S HN -0.020 nan 8.310 nan 0.000 0.531 80 F N 2.102 121.864 119.950 -0.313 0.000 2.440 80 F HA 0.570 5.060 4.527 -0.063 0.000 0.328 80 F C -2.434 173.246 175.800 -0.199 0.000 1.070 80 F CA -2.760 55.060 58.000 -0.300 0.000 1.011 80 F CB 0.107 38.966 39.000 -0.236 0.000 1.226 80 F HN -0.144 nan 8.300 nan 0.000 0.491 81 P HA 0.011 nan 4.420 nan 0.000 0.261 81 P C -0.254 177.084 177.300 0.064 0.000 1.183 81 P CA 0.673 63.774 63.100 0.001 0.000 0.761 81 P CB 0.198 31.900 31.700 0.003 0.000 0.785 82 N N 1.521 120.242 118.700 0.035 0.000 2.800 82 N HA -0.162 4.544 4.740 -0.057 0.000 0.250 82 N C 1.315 176.853 175.510 0.046 0.000 1.078 82 N CA 1.267 54.341 53.050 0.040 0.000 0.804 82 N CB -1.681 36.838 38.487 0.054 0.000 1.135 82 N HN 0.640 nan 8.380 nan 0.000 0.565 83 G N 1.371 110.200 108.800 0.048 0.000 2.450 83 G HA2 -0.326 3.600 3.960 -0.057 0.000 0.220 83 G HA3 -0.326 3.600 3.960 -0.057 0.000 0.220 83 G C 1.545 176.467 174.900 0.037 0.000 1.130 83 G CA 1.302 46.438 45.100 0.059 0.000 0.760 83 G HN 0.575 nan 8.290 nan 0.000 0.557 84 Q N 1.406 121.218 119.800 0.020 0.000 2.297 84 Q HA -0.114 4.192 4.340 -0.057 0.000 0.208 84 Q C 2.436 178.450 176.000 0.024 0.000 0.981 84 Q CA 1.979 57.792 55.803 0.018 0.000 0.876 84 Q CB -1.282 27.460 28.738 0.007 0.000 0.921 84 Q HN 0.708 nan 8.270 nan 0.000 0.446 85 V N -1.882 118.048 119.914 0.026 0.000 2.667 85 V HA -0.081 4.005 4.120 -0.057 0.000 0.252 85 V C 1.998 178.111 176.094 0.032 0.000 1.065 85 V CA 1.342 63.657 62.300 0.025 0.000 1.083 85 V CB -0.570 31.266 31.823 0.021 0.000 0.692 85 V HN 0.261 nan 8.190 nan 0.000 0.468 86 L N 0.426 121.673 121.223 0.040 0.000 2.470 86 L HA 0.606 4.911 4.340 -0.057 0.000 0.219 86 L C 2.434 179.340 176.870 0.060 0.000 1.071 86 L CA 1.541 56.413 54.840 0.052 0.000 0.850 86 L CB -0.515 41.577 42.059 0.055 0.000 1.040 86 L HN 0.209 nan 8.230 nan 0.000 0.475 87 A N -0.246 122.605 122.820 0.051 0.000 1.865 87 A HA -0.266 4.020 4.320 -0.057 0.000 0.217 87 A C 2.273 179.885 177.584 0.045 0.000 1.191 87 A CA 2.007 54.075 52.037 0.051 0.000 0.623 87 A CB -0.677 18.349 19.000 0.044 0.000 0.826 87 A HN 0.559 nan 8.150 nan 0.000 0.444 88 E N -0.433 119.791 120.200 0.039 0.000 2.077 88 E HA -0.224 4.092 4.350 -0.057 0.000 0.193 88 E C 2.107 178.732 176.600 0.042 0.000 0.989 88 E CA 1.509 57.928 56.400 0.032 0.000 0.800 88 E CB -0.109 29.607 29.700 0.027 0.000 0.746 88 E HN 0.621 nan 8.360 nan 0.000 0.452 89 K N 0.237 120.671 120.400 0.057 0.000 2.057 89 K HA -0.166 4.120 4.320 -0.057 0.000 0.206 89 K C 2.261 178.931 176.600 0.117 0.000 1.050 89 K CA 1.494 57.828 56.287 0.077 0.000 0.935 89 K CB -0.137 32.405 32.500 0.071 0.000 0.715 89 K HN 0.166 nan 8.250 nan 0.000 0.439 90 M N 0.475 120.155 119.600 0.133 0.000 2.175 90 M HA -0.137 4.309 4.480 -0.057 0.000 0.264 90 M C 1.686 178.045 176.300 0.099 0.000 1.063 90 M CA 1.267 56.689 55.300 0.203 0.000 1.119 90 M CB 0.144 32.859 32.600 0.192 0.000 1.377 90 M HN 0.009 nan 8.290 nan 0.000 0.415 91 V N 0.862 120.788 119.914 0.020 0.000 2.343 91 V HA -0.304 3.782 4.120 -0.057 0.000 0.247 91 V C 2.366 178.434 176.094 -0.043 0.000 1.051 91 V CA 2.241 64.495 62.300 -0.077 0.000 1.036 91 V CB -0.838 30.924 31.823 -0.101 0.000 0.654 91 V HN 0.550 nan 8.190 nan 0.000 0.451 92 K N -0.176 120.238 120.400 0.023 0.000 2.032 92 K HA -0.174 4.112 4.320 -0.057 0.000 0.209 92 K C 2.145 178.843 176.600 0.163 0.000 1.048 92 K CA 1.656 57.992 56.287 0.083 0.000 0.927 92 K CB -0.231 32.316 32.500 0.078 0.000 0.712 92 K HN 0.374 nan 8.250 nan 0.000 0.441 93 L N 0.695 122.029 121.223 0.185 0.000 2.017 93 L HA -0.200 4.105 4.340 -0.057 0.000 0.208 93 L C 2.462 179.500 176.870 0.279 0.000 1.073 93 L CA 1.256 56.252 54.840 0.260 0.000 0.745 93 L CB -0.412 41.867 42.059 0.368 0.000 0.894 93 L HN 0.262 nan 8.230 nan 0.000 0.432 94 I N -1.148 119.542 120.570 0.199 0.000 2.226 94 I HA -0.355 3.781 4.170 -0.057 0.000 0.245 94 I C 2.681 178.863 176.117 0.108 0.000 1.100 94 I CA 1.271 62.616 61.300 0.074 0.000 1.374 94 I CB -0.626 37.276 38.000 -0.164 0.000 1.057 94 I HN 0.378 nan 8.210 nan 0.000 0.413 95 H N 1.684 120.746 119.070 -0.014 0.000 2.289 95 H HA -0.213 4.309 4.556 -0.058 0.000 0.296 95 H C 1.909 177.284 175.328 0.077 0.000 1.091 95 H CA 2.483 58.544 56.048 0.022 0.000 1.274 95 H CB -0.121 29.650 29.762 0.015 0.000 1.364 95 H HN 0.420 nan 8.280 nan 0.000 0.490 96 N N -0.671 118.107 118.700 0.130 0.000 2.244 96 N HA -0.126 4.579 4.740 -0.057 0.000 0.183 96 N C 2.210 177.754 175.510 0.057 0.000 1.016 96 N CA 1.129 54.213 53.050 0.056 0.000 0.866 96 N CB 0.025 38.581 38.487 0.116 0.000 0.980 96 N HN 0.263 nan 8.380 nan 0.000 0.430 97 c N 1.026 119.709 118.600 0.137 0.000 2.457 97 c HA -0.009 4.526 4.570 -0.057 0.000 0.278 97 c C 2.397 176.624 174.090 0.229 0.000 1.309 97 c CA 0.436 56.891 56.329 0.211 0.000 1.735 97 c CB -0.787 41.895 42.510 0.287 0.000 1.992 97 c HN 0.492 nan 8.230 nan 0.000 0.493 98 E N 0.854 121.140 120.200 0.143 0.000 2.110 98 E HA -0.205 4.111 4.350 -0.057 0.000 0.193 98 E C 2.108 178.745 176.600 0.061 0.000 0.988 98 E CA 1.068 57.545 56.400 0.130 0.000 0.804 98 E CB -0.119 29.622 29.700 0.067 0.000 0.745 98 E HN 0.619 nan 8.360 nan 0.000 0.458 99 K N 0.659 121.032 120.400 -0.045 0.000 2.147 99 K HA -0.178 4.108 4.320 -0.057 0.000 0.205 99 K C 2.099 178.633 176.600 -0.110 0.000 1.049 99 K CA 1.104 57.337 56.287 -0.090 0.000 0.936 99 K CB -0.047 32.369 32.500 -0.141 0.000 0.722 99 K HN 0.159 nan 8.250 nan 0.000 0.446 100 Q N -0.744 118.955 119.800 -0.169 0.000 2.369 100 Q HA -0.063 4.243 4.340 -0.057 0.000 0.206 100 Q C 0.546 176.121 176.000 -0.708 0.000 0.963 100 Q CA 0.875 56.413 55.803 -0.442 0.000 0.894 100 Q CB 0.203 28.576 28.738 -0.608 0.000 0.965 100 Q HN 0.268 nan 8.270 nan 0.000 0.475 101 F N -1.233 118.720 119.950 0.004 0.000 2.683 101 F HA 0.153 4.647 4.527 -0.054 0.000 0.306 101 F C 0.977 176.781 175.800 0.006 0.000 1.102 101 F CA -0.535 57.470 58.000 0.008 0.000 1.244 101 F CB 0.491 39.501 39.000 0.018 0.000 1.029 101 F HN -0.061 nan 8.300 nan 0.000 0.545 102 D N 0.383 120.828 120.400 0.076 0.000 2.263 102 D HA -0.161 4.444 4.640 -0.057 0.000 0.208 102 D C 2.206 178.539 176.300 0.055 0.000 0.971 102 D CA 1.857 55.892 54.000 0.059 0.000 0.867 102 D CB 0.212 41.019 40.800 0.012 0.000 0.929 102 D HN 0.236 nan 8.370 nan 0.000 0.492 103 T N -2.679 111.905 114.554 0.050 0.000 3.129 103 T HA 0.022 4.338 4.350 -0.057 0.000 0.251 103 T C 0.721 175.461 174.700 0.066 0.000 1.117 103 T CA -0.309 61.817 62.100 0.043 0.000 1.034 103 T CB -0.013 68.868 68.868 0.022 0.000 0.968 103 T HN -0.073 nan 8.240 nan 0.000 0.526 104 E N 2.996 123.260 120.200 0.107 0.000 2.265 104 E HA 0.157 4.472 4.350 -0.057 0.000 0.272 104 E C 1.344 177.983 176.600 0.066 0.000 1.067 104 E CA 0.144 56.603 56.400 0.098 0.000 0.900 104 E CB 0.935 30.714 29.700 0.132 0.000 1.017 104 E HN 0.393 nan 8.360 nan 0.000 0.431 105 T N 0.781 115.363 114.554 0.048 0.000 3.023 105 T HA -0.077 4.238 4.350 -0.057 0.000 0.266 105 T C 0.597 175.317 174.700 0.033 0.000 1.093 105 T CA 0.432 62.553 62.100 0.036 0.000 1.129 105 T CB 0.007 68.891 68.868 0.028 0.000 0.899 105 T HN 0.386 nan 8.240 nan 0.000 0.491 106 D N 1.596 122.015 120.400 0.032 0.000 2.347 106 D HA 0.120 4.726 4.640 -0.057 0.000 0.235 106 D C 0.267 176.584 176.300 0.027 0.000 1.149 106 D CA -0.357 53.659 54.000 0.026 0.000 0.850 106 D CB 1.018 41.830 40.800 0.021 0.000 1.061 106 D HN 0.065 nan 8.370 nan 0.000 0.487 107 D N 2.728 123.145 120.400 0.029 0.000 2.117 107 D HA -0.145 4.461 4.640 -0.057 0.000 0.197 107 D C 1.866 178.183 176.300 0.029 0.000 0.987 107 D CA 1.006 55.025 54.000 0.032 0.000 0.829 107 D CB 0.132 40.951 40.800 0.032 0.000 0.961 107 D HN 0.489 nan 8.370 nan 0.000 0.460 108 c N 0.739 119.356 118.600 0.028 0.000 2.432 108 c HA -0.098 4.437 4.570 -0.057 0.000 0.277 108 c C 2.943 177.045 174.090 0.020 0.000 1.249 108 c CA 0.951 57.299 56.329 0.031 0.000 1.725 108 c CB -0.999 41.531 42.510 0.035 0.000 2.028 108 c HN 0.401 nan 8.230 nan 0.000 0.477 109 T N 0.136 114.695 114.554 0.008 0.000 2.746 109 T HA -0.197 4.118 4.350 -0.057 0.000 0.267 109 T C 1.990 176.658 174.700 -0.053 0.000 1.039 109 T CA 1.342 63.431 62.100 -0.018 0.000 1.142 109 T CB -0.307 68.554 68.868 -0.011 0.000 0.866 109 T HN 0.534 nan 8.240 nan 0.000 0.444 110 R N 0.444 120.931 120.500 -0.022 0.000 2.094 110 R HA -0.114 4.192 4.340 -0.057 0.000 0.239 110 R C 2.369 178.633 176.300 -0.060 0.000 1.137 110 R CA 1.476 57.561 56.100 -0.024 0.000 0.943 110 R CB -0.618 29.708 30.300 0.043 0.000 0.850 110 R HN 0.229 nan 8.270 nan 0.000 0.433 111 V N -0.031 119.877 119.914 -0.010 0.000 2.407 111 V HA -0.205 3.881 4.120 -0.057 0.000 0.248 111 V C 2.218 178.310 176.094 -0.002 0.000 1.055 111 V CA 1.667 63.972 62.300 0.009 0.000 1.049 111 V CB -0.239 31.610 31.823 0.043 0.000 0.662 111 V HN 0.290 nan 8.190 nan 0.000 0.455 112 V N -0.443 119.464 119.914 -0.012 0.000 2.427 112 V HA -0.240 3.846 4.120 -0.057 0.000 0.248 112 V C 2.463 178.487 176.094 -0.117 0.000 1.051 112 V CA 2.097 64.396 62.300 -0.002 0.000 1.048 112 V CB -0.325 31.513 31.823 0.024 0.000 0.666 112 V HN 0.556 nan 8.190 nan 0.000 0.456 113 K N -0.696 119.528 120.400 -0.293 0.000 2.057 113 K HA -0.116 4.170 4.320 -0.057 0.000 0.207 113 K C 1.975 178.197 176.600 -0.631 0.000 1.049 113 K CA 1.574 57.459 56.287 -0.669 0.000 0.931 113 K CB -0.338 31.419 32.500 -1.239 0.000 0.714 113 K HN 0.405 nan 8.250 nan 0.000 0.440 114 V N 1.319 121.029 119.914 -0.341 0.000 2.343 114 V HA -0.269 3.816 4.120 -0.057 0.000 0.247 114 V C 2.301 178.460 176.094 0.108 0.000 1.051 114 V CA 2.085 64.380 62.300 -0.008 0.000 1.036 114 V CB -0.634 31.227 31.823 0.063 0.000 0.654 114 V HN 0.378 nan 8.190 nan 0.000 0.451 115 A N -0.151 122.731 122.820 0.102 0.000 1.933 115 A HA -0.082 4.204 4.320 -0.057 0.000 0.218 115 A C 2.409 180.167 177.584 0.289 0.000 1.175 115 A CA 1.959 54.158 52.037 0.270 0.000 0.628 115 A CB -0.693 18.491 19.000 0.307 0.000 0.814 115 A HN 0.564 nan 8.150 nan 0.000 0.444 116 A N -1.073 121.795 122.820 0.080 0.000 1.898 116 A HA -0.192 4.093 4.320 -0.057 0.000 0.216 116 A C 2.395 180.008 177.584 0.048 0.000 1.181 116 A CA 1.640 53.666 52.037 -0.019 0.000 0.620 116 A CB -1.394 17.543 19.000 -0.105 0.000 0.819 116 A HN 0.836 nan 8.150 nan 0.000 0.442 117 c N -1.411 117.264 118.600 0.124 0.000 2.429 117 c HA -0.105 4.431 4.570 -0.057 0.000 0.277 117 c C 2.427 176.651 174.090 0.222 0.000 1.262 117 c CA 1.259 57.712 56.329 0.206 0.000 1.733 117 c CB -1.533 41.193 42.510 0.359 0.000 2.010 117 c HN 0.648 nan 8.230 nan 0.000 0.483 118 F N 2.029 122.059 119.950 0.134 0.000 2.134 118 F HA -0.049 4.443 4.527 -0.058 0.000 0.299 118 F C 2.355 178.275 175.800 0.200 0.000 1.097 118 F CA 2.339 60.436 58.000 0.163 0.000 1.264 118 F CB -0.735 38.360 39.000 0.159 0.000 1.001 118 F HN 0.243 nan 8.300 nan 0.000 0.479 119 K N 0.427 120.836 120.400 0.016 0.000 2.032 119 K HA -0.230 4.056 4.320 -0.057 0.000 0.209 119 K C 1.964 178.545 176.600 -0.030 0.000 1.048 119 K CA 2.162 58.389 56.287 -0.100 0.000 0.927 119 K CB -0.290 32.019 32.500 -0.318 0.000 0.712 119 K HN 0.429 nan 8.250 nan 0.000 0.441 120 E N 0.290 120.477 120.200 -0.023 0.000 2.077 120 E HA -0.174 4.142 4.350 -0.057 0.000 0.193 120 E C 1.687 178.287 176.600 0.000 0.000 0.989 120 E CA 1.343 57.740 56.400 -0.005 0.000 0.800 120 E CB -0.027 29.677 29.700 0.006 0.000 0.746 120 E HN 0.373 nan 8.360 nan 0.000 0.452 121 D N 0.101 120.502 120.400 0.002 0.000 2.224 121 D HA -0.024 4.582 4.640 -0.057 0.000 0.205 121 D C 1.937 178.213 176.300 -0.040 0.000 0.965 121 D CA 0.588 54.593 54.000 0.008 0.000 0.852 121 D CB -0.084 40.753 40.800 0.062 0.000 0.947 121 D HN -0.059 nan 8.370 nan 0.000 0.494 122 S N 0.301 115.920 115.700 -0.135 0.000 2.368 122 S HA -0.083 4.352 4.470 -0.057 0.000 0.224 122 S C 1.904 176.465 174.600 -0.064 0.000 1.029 122 S CA 0.708 58.817 58.200 -0.152 0.000 0.988 122 S CB 0.121 63.177 63.200 -0.241 0.000 0.838 122 S HN 0.248 nan 8.310 nan 0.000 0.462 123 R N 1.199 121.694 120.500 -0.008 0.000 2.073 123 R HA -0.010 4.296 4.340 -0.057 0.000 0.234 123 R C 2.403 178.692 176.300 -0.019 0.000 1.134 123 R CA 1.189 57.286 56.100 -0.005 0.000 0.952 123 R CB -0.233 30.081 30.300 0.024 0.000 0.850 123 R HN 0.316 nan 8.270 nan 0.000 0.433 124 K N 0.468 120.861 120.400 -0.012 0.000 2.063 124 K HA -0.143 4.143 4.320 -0.057 0.000 0.208 124 K C 1.707 178.300 176.600 -0.010 0.000 1.048 124 K CA 1.105 57.387 56.287 -0.007 0.000 0.928 124 K CB 0.039 32.540 32.500 0.003 0.000 0.713 124 K HN 0.143 nan 8.250 nan 0.000 0.442 125 E N -0.525 119.666 120.200 -0.014 0.000 2.511 125 E HA -0.027 4.289 4.350 -0.057 0.000 0.196 125 E C 0.969 177.554 176.600 -0.026 0.000 1.066 125 E CA 0.635 57.027 56.400 -0.013 0.000 0.871 125 E CB 0.353 30.051 29.700 -0.002 0.000 0.863 125 E HN 0.532 nan 8.360 nan 0.000 0.520 126 G N 2.137 110.913 108.800 -0.041 0.000 2.143 126 G HA2 -0.282 3.644 3.960 -0.057 0.000 0.248 126 G HA3 -0.282 3.644 3.960 -0.057 0.000 0.248 126 G C 0.819 175.672 174.900 -0.079 0.000 0.991 126 G CA 0.567 45.635 45.100 -0.053 0.000 0.689 126 G HN 0.467 nan 8.290 nan 0.000 0.522 127 I N -2.690 117.819 120.570 -0.103 0.000 4.082 127 I HA 0.744 4.880 4.170 -0.057 0.000 0.337 127 I C 1.048 176.997 176.117 -0.280 0.000 1.352 127 I CA 0.091 61.306 61.300 -0.142 0.000 1.097 127 I CB 0.556 38.504 38.000 -0.086 0.000 1.048 127 I HN 0.344 nan 8.210 nan 0.000 0.393 128 A N 4.306 126.940 122.820 -0.309 0.000 2.409 128 A HA 0.568 4.853 4.320 -0.057 0.000 0.267 128 A C -2.293 174.947 177.584 -0.574 0.000 1.127 128 A CA -1.013 50.666 52.037 -0.597 0.000 0.795 128 A CB -0.472 18.391 19.000 -0.229 0.000 1.061 128 A HN 0.240 nan 8.150 nan 0.000 0.502 129 P HA 0.302 nan 4.420 nan 0.000 0.278 129 P C -0.527 176.567 177.300 -0.345 0.000 1.258 129 P CA -0.446 62.346 63.100 -0.514 0.000 0.811 129 P CB 0.771 32.139 31.700 -0.552 0.000 1.063 130 E N 0.327 120.418 120.200 -0.182 0.000 2.373 130 E HA 0.050 4.366 4.350 -0.057 0.000 0.263 130 E C 1.488 178.071 176.600 -0.029 0.000 1.073 130 E CA -0.533 55.824 56.400 -0.071 0.000 0.894 130 E CB 0.429 30.099 29.700 -0.050 0.000 1.008 130 E HN 0.081 nan 8.360 nan 0.000 0.420 131 V N 1.957 121.902 119.914 0.051 0.000 2.324 131 V HA -0.333 3.752 4.120 -0.057 0.000 0.250 131 V C 2.138 178.260 176.094 0.047 0.000 1.060 131 V CA 2.533 64.888 62.300 0.092 0.000 1.042 131 V CB -0.822 31.075 31.823 0.123 0.000 0.650 131 V HN 0.796 nan 8.190 nan 0.000 0.450 132 A N -0.670 122.162 122.820 0.020 0.000 1.940 132 A HA -0.265 4.021 4.320 -0.057 0.000 0.219 132 A C 2.203 179.775 177.584 -0.020 0.000 1.176 132 A CA 2.410 54.448 52.037 0.003 0.000 0.631 132 A CB -0.480 18.517 19.000 -0.004 0.000 0.814 132 A HN 0.552 nan 8.150 nan 0.000 0.446 133 M N -0.994 118.577 119.600 -0.047 0.000 2.288 133 M HA -0.059 4.386 4.480 -0.057 0.000 0.266 133 M C 1.958 178.205 176.300 -0.088 0.000 1.072 133 M CA 0.863 56.113 55.300 -0.084 0.000 1.132 133 M CB -0.193 32.333 32.600 -0.123 0.000 1.386 133 M HN 0.222 nan 8.290 nan 0.000 0.432 134 V N 0.294 120.180 119.914 -0.046 0.000 2.358 134 V HA -0.236 3.849 4.120 -0.057 0.000 0.246 134 V C 2.269 178.374 176.094 0.018 0.000 1.047 134 V CA 2.146 64.448 62.300 0.004 0.000 1.035 134 V CB -0.748 31.141 31.823 0.110 0.000 0.658 134 V HN 0.432 nan 8.190 nan 0.000 0.452 135 E N 1.136 121.351 120.200 0.025 0.000 2.085 135 E HA -0.200 4.116 4.350 -0.057 0.000 0.194 135 E C 2.100 178.700 176.600 0.000 0.000 0.994 135 E CA 1.672 58.086 56.400 0.024 0.000 0.801 135 E CB -0.523 29.193 29.700 0.027 0.000 0.743 135 E HN 0.512 nan 8.360 nan 0.000 0.453 136 A N 0.135 122.942 122.820 -0.021 0.000 2.024 136 A HA -0.127 4.159 4.320 -0.057 0.000 0.220 136 A C 2.089 179.648 177.584 -0.041 0.000 1.164 136 A CA 1.762 53.779 52.037 -0.032 0.000 0.643 136 A CB -0.547 18.425 19.000 -0.046 0.000 0.806 136 A HN 0.430 nan 8.150 nan 0.000 0.451 137 V N -3.782 116.098 119.914 -0.057 0.000 3.376 137 V HA 0.331 4.417 4.120 -0.057 0.000 0.313 137 V C 1.486 177.572 176.094 -0.012 0.000 1.393 137 V CA 0.085 62.355 62.300 -0.051 0.000 1.125 137 V CB -0.623 31.123 31.823 -0.127 0.000 1.037 137 V HN 0.385 nan 8.190 nan 0.000 0.440 138 I N 1.653 122.227 120.570 0.007 0.000 2.335 138 I HA -0.202 3.934 4.170 -0.057 0.000 0.251 138 I C 2.693 178.823 176.117 0.022 0.000 1.129 138 I CA 2.190 63.511 61.300 0.035 0.000 1.402 138 I CB 0.045 38.075 38.000 0.049 0.000 1.069 138 I HN 0.592 nan 8.210 nan 0.000 0.424 139 E N 1.893 122.089 120.200 -0.007 0.000 2.338 139 E HA -0.152 4.163 4.350 -0.057 0.000 0.197 139 E C 0.408 176.974 176.600 -0.056 0.000 1.007 139 E CA 0.442 56.832 56.400 -0.015 0.000 0.849 139 E CB 0.141 29.831 29.700 -0.017 0.000 0.774 139 E HN 0.400 nan 8.360 nan 0.000 0.506 140 K N 0.824 121.127 120.400 -0.161 0.000 2.326 140 K HA 0.140 4.426 4.320 -0.057 0.000 0.275 140 K C -0.789 175.641 176.600 -0.284 0.000 1.018 140 K CA -0.200 55.814 56.287 -0.454 0.000 0.962 140 K CB 0.350 32.224 32.500 -1.044 0.000 0.953 140 K HN -0.017 nan 8.250 nan 0.000 0.475 141 Y N 0.000 120.376 120.300 0.126 0.000 2.660 141 Y HA 0.000 4.513 4.550 -0.062 0.000 0.201 141 Y CA 0.000 58.182 58.100 0.137 0.000 1.940 141 Y CB 0.000 38.565 38.460 0.175 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758