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 1i9r_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVSPGERAT IScRASQRVS SSTYSYMHWY QQKPGQPPKL DATA SEQUENCE LIKYASNLES GVPARFSGSG SGTDFTLTIS SVEPEDFATY YcQHSWEIPP DATA SEQUENCE TFGGGTKLEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.821 40.800 0.036 0.000 0.688 2 I N 0.667 121.248 120.570 0.019 0.000 2.638 2 I HA 0.333 4.503 4.170 0.000 0.000 0.286 2 I C 0.078 176.106 176.117 -0.147 0.000 1.088 2 I CA -0.559 60.692 61.300 -0.082 0.000 1.397 2 I CB 0.823 38.716 38.000 -0.178 0.000 1.414 2 I HN 0.016 nan 8.210 nan 0.000 0.566 3 V N 6.966 126.808 119.914 -0.120 0.000 2.444 3 V HA 0.390 4.511 4.120 0.000 0.000 0.294 3 V C -0.012 176.022 176.094 -0.099 0.000 1.022 3 V CA -0.569 61.675 62.300 -0.093 0.000 0.850 3 V CB 1.725 33.522 31.823 -0.043 0.000 0.992 3 V HN 0.449 nan 8.190 nan 0.000 0.426 4 L N 3.987 125.150 121.223 -0.099 0.000 2.295 4 L HA 0.619 4.959 4.340 0.000 0.000 0.285 4 L C 0.148 177.013 176.870 -0.007 0.000 1.035 4 L CA -0.143 54.655 54.840 -0.071 0.000 0.806 4 L CB 1.793 43.790 42.059 -0.104 0.000 1.214 4 L HN 0.540 nan 8.230 nan 0.000 0.426 5 T N 2.751 117.311 114.554 0.009 0.000 2.786 5 T HA 0.365 4.715 4.350 0.000 0.000 0.283 5 T C -0.200 174.538 174.700 0.063 0.000 0.992 5 T CA -0.570 61.552 62.100 0.037 0.000 0.954 5 T CB 1.481 70.364 68.868 0.025 0.000 0.934 5 T HN 0.511 nan 8.240 nan 0.000 0.440 6 Q N 1.456 121.313 119.800 0.095 0.000 2.171 6 Q HA 0.793 5.133 4.340 0.000 0.000 0.217 6 Q C -0.221 175.847 176.000 0.114 0.000 0.995 6 Q CA -0.970 54.915 55.803 0.137 0.000 0.979 6 Q CB 1.483 30.333 28.738 0.186 0.000 1.152 6 Q HN 0.652 nan 8.270 nan 0.000 0.525 7 S N -0.195 115.582 115.700 0.128 0.000 2.675 7 S HA 0.302 4.772 4.470 0.000 0.000 0.297 7 S C -2.943 171.709 174.600 0.086 0.000 1.035 7 S CA -1.065 57.189 58.200 0.089 0.000 0.852 7 S CB 1.322 64.563 63.200 0.069 0.000 1.051 7 S HN 0.371 nan 8.310 nan 0.000 0.451 8 P HA 0.373 nan 4.420 nan 0.000 0.275 8 P C 0.759 178.095 177.300 0.060 0.000 1.266 8 P CA -0.014 63.116 63.100 0.051 0.000 0.793 8 P CB 0.490 32.215 31.700 0.041 0.000 1.074 9 A N 0.211 123.061 122.820 0.050 0.000 1.930 9 A HA 0.070 4.390 4.320 0.000 0.000 0.215 9 A C 0.925 178.541 177.584 0.053 0.000 1.176 9 A CA 1.391 53.459 52.037 0.053 0.000 0.632 9 A CB -0.846 18.179 19.000 0.041 0.000 0.819 9 A HN 0.580 nan 8.150 nan 0.000 0.445 10 T N 0.806 115.389 114.554 0.049 0.000 2.841 10 T HA 0.517 4.867 4.350 0.000 0.000 0.285 10 T C -1.284 173.456 174.700 0.067 0.000 0.991 10 T CA -0.324 61.813 62.100 0.062 0.000 0.966 10 T CB 1.544 70.441 68.868 0.049 0.000 0.962 10 T HN 0.112 nan 8.240 nan 0.000 0.438 11 L N 3.533 124.806 121.223 0.084 0.000 2.343 11 L HA 0.604 4.944 4.340 0.000 0.000 0.278 11 L C -0.666 176.283 176.870 0.131 0.000 0.996 11 L CA -0.401 54.485 54.840 0.077 0.000 0.831 11 L CB 1.218 43.296 42.059 0.033 0.000 1.232 11 L HN 0.580 nan 8.230 nan 0.000 0.413 12 S N 4.468 120.253 115.700 0.142 0.000 2.422 12 S HA 0.667 5.137 4.470 0.000 0.000 0.308 12 S C -0.258 174.447 174.600 0.176 0.000 1.097 12 S CA -0.377 57.943 58.200 0.200 0.000 1.099 12 S CB 1.903 65.243 63.200 0.232 0.000 0.976 12 S HN 0.496 nan 8.310 nan 0.000 0.471 13 V N 2.973 123.030 119.914 0.238 0.000 3.102 13 V HA 0.786 4.906 4.120 0.000 0.000 0.312 13 V C -0.449 175.816 176.094 0.284 0.000 1.135 13 V CA -0.658 61.750 62.300 0.181 0.000 1.022 13 V CB 2.606 34.481 31.823 0.086 0.000 1.056 13 V HN 0.936 nan 8.190 nan 0.000 0.436 14 S N 3.931 119.739 115.700 0.180 0.000 2.638 14 S HA 0.756 5.226 4.470 0.000 0.000 0.298 14 S C -2.999 171.702 174.600 0.168 0.000 1.111 14 S CA -1.701 56.623 58.200 0.207 0.000 1.027 14 S CB 1.571 64.824 63.200 0.088 0.000 1.064 14 S HN 0.567 nan 8.310 nan 0.000 0.525 15 P HA 0.320 nan 4.420 nan 0.000 0.269 15 P C 1.105 178.411 177.300 0.011 0.000 1.209 15 P CA 1.021 64.160 63.100 0.065 0.000 0.776 15 P CB 0.221 31.988 31.700 0.112 0.000 0.876 16 G N 0.462 109.237 108.800 -0.041 0.000 2.225 16 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 16 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 16 G C 0.184 175.056 174.900 -0.047 0.000 0.988 16 G CA 0.022 45.098 45.100 -0.040 0.000 0.625 16 G HN 0.618 nan 8.290 nan 0.000 0.527 17 E N 0.474 120.646 120.200 -0.046 0.000 2.277 17 E HA 0.521 4.871 4.350 0.000 0.000 0.274 17 E C 0.590 177.138 176.600 -0.088 0.000 1.022 17 E CA -0.981 55.392 56.400 -0.045 0.000 0.853 17 E CB 0.603 30.298 29.700 -0.009 0.000 1.086 17 E HN 0.389 nan 8.360 nan 0.000 0.397 18 R N 2.151 122.601 120.500 -0.083 0.000 2.410 18 R HA 0.558 4.898 4.340 0.000 0.000 0.288 18 R C -1.532 174.701 176.300 -0.111 0.000 1.051 18 R CA -0.228 55.805 56.100 -0.112 0.000 1.021 18 R CB 1.143 31.386 30.300 -0.094 0.000 1.032 18 R HN 0.406 nan 8.270 nan 0.000 0.481 19 A N 2.318 125.046 122.820 -0.154 0.000 2.393 19 A HA 0.478 4.798 4.320 0.000 0.000 0.306 19 A C -0.933 176.545 177.584 -0.177 0.000 1.050 19 A CA -0.613 51.335 52.037 -0.148 0.000 0.724 19 A CB 1.969 20.864 19.000 -0.174 0.000 1.248 19 A HN 0.780 nan 8.150 nan 0.000 0.424 20 T N 1.207 115.679 114.554 -0.138 0.000 2.949 20 T HA 0.650 5.000 4.350 0.000 0.000 0.300 20 T C -0.606 174.028 174.700 -0.109 0.000 0.988 20 T CA -0.307 61.706 62.100 -0.144 0.000 0.993 20 T CB -0.074 68.737 68.868 -0.096 0.000 0.984 20 T HN 0.457 nan 8.240 nan 0.000 0.442 21 I N 3.478 123.954 120.570 -0.156 0.000 2.797 21 I HA 0.655 4.825 4.170 0.000 0.000 0.310 21 I C 0.558 176.743 176.117 0.114 0.000 0.990 21 I CA -0.646 60.631 61.300 -0.038 0.000 1.228 21 I CB 1.938 39.894 38.000 -0.073 0.000 1.406 21 I HN 0.903 nan 8.210 nan 0.000 0.534 22 S N 2.838 118.699 115.700 0.269 0.000 2.549 22 S HA 0.627 5.097 4.470 0.000 0.000 0.280 22 S C -0.957 173.876 174.600 0.389 0.000 1.109 22 S CA -0.803 57.612 58.200 0.358 0.000 0.905 22 S CB 1.623 64.929 63.200 0.176 0.000 1.081 22 S HN 0.783 nan 8.310 nan 0.000 0.477 23 c N 2.202 121.019 118.600 0.362 0.000 2.595 23 c HA 0.852 5.422 4.570 0.000 0.000 0.338 23 c C -0.851 173.303 174.090 0.108 0.000 1.219 23 c CA -0.458 55.962 56.329 0.151 0.000 1.811 23 c CB 1.355 43.778 42.510 -0.144 0.000 2.313 23 c HN 1.048 nan 8.230 nan 0.000 0.499 24 R N 2.098 122.629 120.500 0.052 0.000 2.512 24 R HA 0.562 4.903 4.340 0.000 0.000 0.291 24 R C -1.022 175.275 176.300 -0.006 0.000 1.097 24 R CA -0.159 55.957 56.100 0.026 0.000 0.940 24 R CB 1.685 31.993 30.300 0.014 0.000 1.198 24 R HN 0.922 nan 8.270 nan 0.000 0.429 25 A N 1.477 124.297 122.820 -0.000 0.000 2.309 25 A HA 0.257 4.577 4.320 0.000 0.000 0.298 25 A C 1.042 178.586 177.584 -0.066 0.000 1.165 25 A CA -0.392 51.616 52.037 -0.048 0.000 0.821 25 A CB 0.796 19.780 19.000 -0.027 0.000 1.102 25 A HN 0.829 nan 8.150 nan 0.000 0.500 26 S N 1.054 116.707 115.700 -0.079 0.000 2.547 26 S HA 0.025 4.495 4.470 0.000 0.000 0.235 26 S C 0.516 175.074 174.600 -0.071 0.000 0.980 26 S CA 0.955 59.117 58.200 -0.062 0.000 0.941 26 S CB -0.696 62.472 63.200 -0.054 0.000 0.763 26 S HN 0.951 nan 8.310 nan 0.000 0.532 27 Q N -0.774 118.965 119.800 -0.101 0.000 2.578 27 Q HA 0.474 4.814 4.340 0.000 0.000 0.284 27 Q C -1.336 174.538 176.000 -0.209 0.000 0.960 27 Q CA -1.247 54.475 55.803 -0.134 0.000 0.809 27 Q CB 0.932 29.591 28.738 -0.132 0.000 1.462 27 Q HN -0.000 nan 8.270 nan 0.000 0.392 28 R N 0.091 120.446 120.500 -0.241 0.000 2.756 28 R HA 0.182 4.522 4.340 0.000 0.000 0.264 28 R C 0.503 176.403 176.300 -0.667 0.000 1.026 28 R CA 0.859 56.779 56.100 -0.299 0.000 1.121 28 R CB 0.595 30.746 30.300 -0.248 0.000 0.999 28 R HN 0.603 nan 8.270 nan 0.000 0.449 29 V N -2.070 117.506 119.914 -0.564 0.000 3.265 29 V HA 0.192 4.312 4.120 0.000 0.000 0.346 29 V C -0.384 175.568 176.094 -0.236 0.000 1.447 29 V CA -0.437 61.318 62.300 -0.909 0.000 1.179 29 V CB 0.778 32.482 31.823 -0.199 0.000 1.103 29 V HN 0.572 nan 8.190 nan 0.000 0.530 30 S N 1.268 116.916 115.700 -0.087 0.000 2.519 30 S HA 0.814 5.284 4.470 0.000 0.000 0.309 30 S C 0.125 174.942 174.600 0.363 0.000 1.100 30 S CA 0.464 58.862 58.200 0.329 0.000 1.059 30 S CB 2.067 65.465 63.200 0.330 0.000 1.008 30 S HN 1.150 nan 8.310 nan 0.000 0.478 31 S N 2.937 118.994 115.700 0.595 0.000 2.638 31 S HA 0.412 4.882 4.470 0.000 0.000 0.256 31 S C 1.424 176.225 174.600 0.334 0.000 1.089 31 S CA 0.223 58.710 58.200 0.479 0.000 1.020 31 S CB -0.163 63.367 63.200 0.550 0.000 1.252 31 S HN 1.361 nan 8.310 nan 0.000 0.542 32 S N -0.382 115.483 115.700 0.276 0.000 2.555 32 S HA 0.074 4.544 4.470 0.000 0.000 0.230 32 S C 0.942 175.681 174.600 0.232 0.000 0.978 32 S CA 1.018 59.345 58.200 0.211 0.000 0.934 32 S CB -0.864 62.430 63.200 0.157 0.000 0.766 32 S HN 0.780 nan 8.310 nan 0.000 0.533 33 T N -1.462 113.302 114.554 0.350 0.000 3.098 33 T HA 0.357 4.707 4.350 0.000 0.000 0.256 33 T C -0.595 174.350 174.700 0.408 0.000 0.921 33 T CA -0.100 62.234 62.100 0.390 0.000 0.916 33 T CB 0.153 69.373 68.868 0.586 0.000 1.246 33 T HN 0.353 nan 8.240 nan 0.000 0.511 34 Y N 1.184 121.586 120.300 0.169 0.000 2.605 34 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 34 Y C -0.311 175.703 175.900 0.190 0.000 1.036 34 Y CA -2.213 55.947 58.100 0.101 0.000 1.065 34 Y CB 1.601 40.016 38.460 -0.075 0.000 1.288 34 Y HN -0.160 nan 8.280 nan 0.000 0.481 35 S N 0.706 116.546 115.700 0.234 0.000 2.530 35 S HA 0.321 4.791 4.470 0.000 0.000 0.322 35 S C -1.114 173.456 174.600 -0.049 0.000 1.085 35 S CA -0.733 57.592 58.200 0.208 0.000 1.096 35 S CB -0.063 63.230 63.200 0.155 0.000 0.988 35 S HN 0.516 nan 8.310 nan 0.000 0.466 36 Y N 2.667 123.016 120.300 0.081 0.000 2.971 36 Y HA 0.243 4.793 4.550 0.000 0.000 0.384 36 Y C 0.392 175.965 175.900 -0.545 0.000 1.166 36 Y CA -0.125 57.899 58.100 -0.126 0.000 1.973 36 Y CB -0.187 38.350 38.460 0.130 0.000 2.082 36 Y HN 0.350 nan 8.280 nan 0.000 0.420 37 M N 1.245 120.322 119.600 -0.873 0.000 2.456 37 M HA 0.382 4.862 4.480 0.000 0.000 0.324 37 M C -0.746 174.803 176.300 -1.251 0.000 1.124 37 M CA -0.589 54.084 55.300 -1.046 0.000 0.959 37 M CB 1.624 33.442 32.600 -1.303 0.000 1.692 37 M HN 0.319 nan 8.290 nan 0.000 0.444 38 H N 0.576 119.473 119.070 -0.288 0.000 2.961 38 H HA 0.427 4.983 4.556 -0.000 0.000 0.371 38 H C -1.657 173.708 175.328 0.062 0.000 1.190 38 H CA -0.511 55.483 56.048 -0.091 0.000 1.138 38 H CB 1.305 31.036 29.762 -0.053 0.000 1.816 38 H HN 0.676 nan 8.280 nan 0.000 0.551 39 W N 1.000 122.389 121.300 0.147 0.000 2.666 39 W HA 0.537 5.197 4.660 0.000 0.000 0.334 39 W C -0.906 175.677 176.519 0.107 0.000 1.051 39 W CA -0.586 56.919 57.345 0.267 0.000 1.224 39 W CB 1.328 30.913 29.460 0.208 0.000 1.405 39 W HN 0.406 nan 8.180 nan 0.000 0.513 40 Y N 1.022 121.613 120.300 0.484 0.000 2.512 40 Y HA 0.385 4.935 4.550 0.000 0.000 0.348 40 Y C 0.016 175.979 175.900 0.105 0.000 0.990 40 Y CA -1.563 56.694 58.100 0.261 0.000 1.033 40 Y CB 2.209 40.845 38.460 0.294 0.000 1.259 40 Y HN 0.406 nan 8.280 nan 0.000 0.461 41 Q N 2.031 121.805 119.800 -0.042 0.000 2.301 41 Q HA 0.605 4.945 4.340 0.000 0.000 0.267 41 Q C -1.472 174.420 176.000 -0.179 0.000 1.035 41 Q CA -1.052 54.404 55.803 -0.578 0.000 0.856 41 Q CB 2.864 31.049 28.738 -0.921 0.000 1.337 41 Q HN 0.696 nan 8.270 nan 0.000 0.450 42 Q N 1.893 121.599 119.800 -0.157 0.000 2.271 42 Q HA 0.372 4.713 4.340 0.000 0.000 0.268 42 Q C -1.401 174.596 176.000 -0.005 0.000 1.021 42 Q CA -0.858 54.948 55.803 0.006 0.000 0.802 42 Q CB 1.706 30.540 28.738 0.160 0.000 1.282 42 Q HN 0.574 nan 8.270 nan 0.000 0.431 43 K N 3.287 123.692 120.400 0.009 0.000 2.090 43 K HA 0.490 4.810 4.320 0.000 0.000 0.249 43 K C -2.492 174.135 176.600 0.044 0.000 0.995 43 K CA -1.925 54.382 56.287 0.032 0.000 0.914 43 K CB 0.710 33.230 32.500 0.033 0.000 1.057 43 K HN 0.526 nan 8.250 nan 0.000 0.462 44 P HA 0.007 nan 4.420 nan 0.000 0.268 44 P C 0.753 178.074 177.300 0.034 0.000 1.205 44 P CA 0.647 63.775 63.100 0.047 0.000 0.771 44 P CB 0.405 32.135 31.700 0.050 0.000 0.858 45 G N 1.301 110.117 108.800 0.027 0.000 2.377 45 G HA2 -0.252 3.708 3.960 0.000 0.000 0.250 45 G HA3 -0.252 3.708 3.960 0.000 0.000 0.250 45 G C 0.100 175.008 174.900 0.014 0.000 1.039 45 G CA 0.009 45.120 45.100 0.018 0.000 0.625 45 G HN 0.634 nan 8.290 nan 0.000 0.526 46 Q N 1.091 120.901 119.800 0.018 0.000 2.204 46 Q HA 0.597 4.937 4.340 0.000 0.000 0.254 46 Q C -2.601 173.405 176.000 0.010 0.000 0.981 46 Q CA -1.893 53.918 55.803 0.014 0.000 0.897 46 Q CB 1.909 30.657 28.738 0.017 0.000 1.273 46 Q HN 0.336 nan 8.270 nan 0.000 0.464 47 P HA 0.337 nan 4.420 nan 0.000 0.280 47 P C -2.590 174.725 177.300 0.024 0.000 1.272 47 P CA -1.942 61.156 63.100 -0.003 0.000 0.819 47 P CB -0.385 31.313 31.700 -0.004 0.000 1.122 48 P HA 0.122 nan 4.420 nan 0.000 0.268 48 P C -0.242 177.158 177.300 0.167 0.000 1.208 48 P CA 0.406 63.584 63.100 0.130 0.000 0.777 48 P CB 0.261 32.040 31.700 0.132 0.000 0.875 49 K N 2.838 123.330 120.400 0.154 0.000 2.426 49 K HA 0.315 4.635 4.320 0.000 0.000 0.254 49 K C -1.215 175.383 176.600 -0.003 0.000 0.936 49 K CA -1.026 55.294 56.287 0.056 0.000 0.801 49 K CB 1.093 33.576 32.500 -0.029 0.000 1.139 49 K HN 0.320 nan 8.250 nan 0.000 0.424 50 L N 5.510 126.676 121.223 -0.096 0.000 2.462 50 L HA 0.151 4.491 4.340 0.000 0.000 0.272 50 L C 0.035 176.748 176.870 -0.262 0.000 1.166 50 L CA 0.631 55.249 54.840 -0.369 0.000 0.880 50 L CB 0.227 42.088 42.059 -0.330 0.000 1.142 50 L HN 0.855 nan 8.230 nan 0.000 0.473 51 L N 4.978 126.041 121.223 -0.266 0.000 2.453 51 L HA 0.393 4.733 4.340 0.000 0.000 0.190 51 L C 0.263 177.078 176.870 -0.091 0.000 1.093 51 L CA 0.304 55.004 54.840 -0.233 0.000 0.834 51 L CB 0.167 42.016 42.059 -0.350 0.000 1.090 51 L HN 0.513 nan 8.230 nan 0.000 0.489 52 I N 0.369 120.947 120.570 0.013 0.000 2.569 52 I HA 0.274 4.444 4.170 0.000 0.000 0.296 52 I C -0.805 175.420 176.117 0.180 0.000 1.028 52 I CA -0.555 60.825 61.300 0.133 0.000 1.082 52 I CB 1.895 40.029 38.000 0.223 0.000 1.264 52 I HN 0.011 nan 8.210 nan 0.000 0.429 53 K N 4.748 125.282 120.400 0.224 0.000 2.375 53 K HA 0.461 4.782 4.320 0.000 0.000 0.249 53 K C -1.104 175.760 176.600 0.439 0.000 0.942 53 K CA -0.750 55.761 56.287 0.374 0.000 0.806 53 K CB 1.563 34.265 32.500 0.337 0.000 1.227 53 K HN 0.557 nan 8.250 nan 0.000 0.430 54 Y N 0.879 121.297 120.300 0.197 0.000 3.234 54 Y HA -0.325 4.225 4.550 0.000 0.000 0.207 54 Y C 1.051 176.898 175.900 -0.088 0.000 1.316 54 Y CA 0.960 59.018 58.100 -0.070 0.000 1.309 54 Y CB -2.596 35.865 38.460 0.002 0.000 1.408 54 Y HN 1.087 nan 8.280 nan 0.000 0.544 55 A N -1.276 121.496 122.820 -0.080 0.000 3.976 55 A HA -0.413 3.907 4.320 0.000 0.000 0.246 55 A C 1.794 179.513 177.584 0.224 0.000 0.591 55 A CA 3.095 55.156 52.037 0.041 0.000 1.143 55 A CB -1.967 17.037 19.000 0.008 0.000 1.238 55 A HN 1.885 nan 8.150 nan 0.000 0.666 56 S N -1.126 114.679 115.700 0.175 0.000 2.820 56 S HA 0.240 4.710 4.470 0.000 0.000 0.265 56 S C -0.224 174.445 174.600 0.114 0.000 1.043 56 S CA 0.416 58.706 58.200 0.150 0.000 1.245 56 S CB -0.089 63.180 63.200 0.115 0.000 1.187 56 S HN 0.709 nan 8.310 nan 0.000 0.673 57 N N 2.101 120.879 118.700 0.129 0.000 2.419 57 N HA 0.406 5.146 4.740 0.000 0.000 0.277 57 N C -1.061 174.513 175.510 0.107 0.000 1.006 57 N CA -0.426 52.681 53.050 0.095 0.000 0.923 57 N CB 1.663 40.193 38.487 0.072 0.000 1.140 57 N HN 0.236 nan 8.380 nan 0.000 0.488 58 L N 1.458 122.728 121.223 0.079 0.000 2.490 58 L HA -0.019 4.321 4.340 0.000 0.000 0.274 58 L C 1.139 178.039 176.870 0.050 0.000 1.201 58 L CA 0.131 55.012 54.840 0.069 0.000 0.869 58 L CB 0.250 42.351 42.059 0.070 0.000 1.123 58 L HN 0.561 nan 8.230 nan 0.000 0.484 59 E N 2.323 122.538 120.200 0.025 0.000 2.392 59 E HA 0.067 4.417 4.350 0.000 0.000 0.256 59 E C -0.334 176.271 176.600 0.008 0.000 1.145 59 E CA -0.108 56.297 56.400 0.008 0.000 0.929 59 E CB 0.960 30.636 29.700 -0.039 0.000 0.998 59 E HN 0.441 nan 8.360 nan 0.000 0.442 60 S N 1.255 116.960 115.700 0.007 0.000 2.516 60 S HA 0.430 4.900 4.470 0.000 0.000 0.282 60 S C 0.808 175.410 174.600 0.005 0.000 1.286 60 S CA 0.831 59.036 58.200 0.009 0.000 1.066 60 S CB -0.277 62.928 63.200 0.009 0.000 0.884 60 S HN 0.873 nan 8.310 nan 0.000 0.491 61 G N 3.027 111.835 108.800 0.013 0.000 2.254 61 G HA2 -0.232 3.728 3.960 0.000 0.000 0.225 61 G HA3 -0.232 3.728 3.960 0.000 0.000 0.225 61 G C 0.129 175.043 174.900 0.024 0.000 1.003 61 G CA -0.065 45.044 45.100 0.015 0.000 0.622 61 G HN 0.818 nan 8.290 nan 0.000 0.507 62 V N 3.331 123.255 119.914 0.016 0.000 2.655 62 V HA 0.391 4.511 4.120 0.000 0.000 0.300 62 V C -1.185 174.985 176.094 0.127 0.000 1.044 62 V CA -0.732 61.587 62.300 0.031 0.000 1.095 62 V CB 0.999 32.804 31.823 -0.029 0.000 0.952 62 V HN 0.231 nan 8.190 nan 0.000 0.485 63 P HA 0.172 nan 4.420 nan 0.000 0.272 63 P C 0.427 177.845 177.300 0.196 0.000 1.223 63 P CA -0.185 63.034 63.100 0.199 0.000 0.784 63 P CB 0.674 32.508 31.700 0.222 0.000 0.923 64 A N 3.305 126.175 122.820 0.084 0.000 2.178 64 A HA -0.210 4.111 4.320 0.000 0.000 0.218 64 A C 1.894 179.468 177.584 -0.016 0.000 1.157 64 A CA 1.076 53.140 52.037 0.045 0.000 0.689 64 A CB -0.797 18.211 19.000 0.014 0.000 0.787 64 A HN 0.589 nan 8.150 nan 0.000 0.465 65 R N -1.152 119.281 120.500 -0.111 0.000 2.081 65 R HA -0.075 4.265 4.340 0.000 0.000 0.235 65 R C -0.185 175.934 176.300 -0.301 0.000 1.131 65 R CA 0.651 56.592 56.100 -0.266 0.000 0.960 65 R CB -0.757 29.273 30.300 -0.451 0.000 0.856 65 R HN 0.407 nan 8.270 nan 0.000 0.436 66 F N 2.274 122.195 119.950 -0.048 0.000 2.578 66 F HA 0.036 4.563 4.527 -0.000 0.000 0.376 66 F C 1.020 176.786 175.800 -0.057 0.000 1.085 66 F CA 0.440 58.404 58.000 -0.059 0.000 1.260 66 F CB 0.640 39.625 39.000 -0.024 0.000 1.095 66 F HN 0.127 nan 8.300 nan 0.000 0.573 67 S N 1.921 117.675 115.700 0.090 0.000 2.596 67 S HA 0.927 5.397 4.470 0.000 0.000 0.270 67 S C -0.795 173.802 174.600 -0.005 0.000 1.155 67 S CA -0.380 57.846 58.200 0.043 0.000 0.827 67 S CB 1.895 65.097 63.200 0.003 0.000 1.130 67 S HN 1.068 nan 8.310 nan 0.000 0.467 68 G N 0.174 109.001 108.800 0.046 0.000 2.746 68 G HA2 0.676 4.636 3.960 0.000 0.000 0.297 68 G HA3 0.676 4.636 3.960 0.000 0.000 0.297 68 G C -0.840 174.172 174.900 0.186 0.000 1.426 68 G CA 0.013 45.171 45.100 0.098 0.000 0.989 68 G HN 1.571 nan 8.290 nan 0.000 0.520 69 S N 0.215 116.062 115.700 0.245 0.000 2.720 69 S HA 1.003 5.473 4.470 0.000 0.000 0.287 69 S C 0.173 174.985 174.600 0.355 0.000 1.168 69 S CA 0.609 58.954 58.200 0.241 0.000 0.832 69 S CB 1.733 65.010 63.200 0.127 0.000 1.166 69 S HN 2.726 nan 8.310 nan 0.000 0.493 70 G N 0.049 108.989 108.800 0.233 0.000 2.331 70 G HA2 0.474 4.434 3.960 0.000 0.000 0.402 70 G HA3 0.474 4.434 3.960 0.000 0.000 0.402 70 G C -0.559 174.352 174.900 0.020 0.000 1.275 70 G CA 0.355 45.450 45.100 -0.009 0.000 1.003 70 G HN 2.514 nan 8.290 nan 0.000 0.500 71 S N -2.041 113.331 115.700 -0.548 0.000 2.683 71 S HA 0.750 5.220 4.470 0.000 0.000 0.278 71 S C 1.194 175.638 174.600 -0.259 0.000 1.059 71 S CA 0.723 58.904 58.200 -0.031 0.000 0.847 71 S CB 0.986 64.216 63.200 0.050 0.000 1.078 71 S HN 3.174 nan 8.310 nan 0.000 0.456 72 G N 1.903 110.742 108.800 0.065 0.000 2.846 72 G HA2 -0.354 3.606 3.960 0.000 0.000 0.317 72 G HA3 -0.354 3.606 3.960 0.000 0.000 0.317 72 G C 0.925 175.793 174.900 -0.053 0.000 1.210 72 G CA 1.801 46.878 45.100 -0.037 0.000 0.972 72 G HN 2.381 nan 8.290 nan 0.000 0.567 73 T N -2.441 111.992 114.554 -0.202 0.000 3.004 73 T HA 0.440 4.790 4.350 0.000 0.000 0.266 73 T C 0.031 174.591 174.700 -0.233 0.000 0.986 73 T CA 0.917 62.938 62.100 -0.131 0.000 0.902 73 T CB 0.779 69.584 68.868 -0.105 0.000 1.118 73 T HN 0.499 nan 8.240 nan 0.000 0.522 74 D N 0.733 120.783 120.400 -0.583 0.000 2.505 74 D HA 0.592 5.232 4.640 0.000 0.000 0.249 74 D C -1.395 174.315 176.300 -0.982 0.000 1.082 74 D CA -0.271 53.427 54.000 -0.504 0.000 0.839 74 D CB 1.948 42.589 40.800 -0.264 0.000 1.317 74 D HN 0.199 nan 8.370 nan 0.000 0.497 75 F N 0.070 120.075 119.950 0.091 0.000 2.613 75 F HA 0.410 4.937 4.527 -0.000 0.000 0.310 75 F C 0.516 176.564 175.800 0.413 0.000 1.085 75 F CA -0.708 57.416 58.000 0.207 0.000 0.945 75 F CB 2.273 41.358 39.000 0.141 0.000 1.298 75 F HN 0.076 nan 8.300 nan 0.000 0.455 76 T N 0.709 115.636 114.554 0.622 0.000 2.916 76 T HA 0.779 5.129 4.350 0.000 0.000 0.292 76 T C -1.658 173.136 174.700 0.157 0.000 1.064 76 T CA -0.855 61.493 62.100 0.414 0.000 1.011 76 T CB 2.176 71.135 68.868 0.151 0.000 1.152 76 T HN 0.722 nan 8.240 nan 0.000 0.510 77 L N 1.999 122.949 121.223 -0.456 0.000 2.438 77 L HA 0.764 5.104 4.340 0.000 0.000 0.270 77 L C -1.283 175.317 176.870 -0.449 0.000 0.972 77 L CA -0.197 54.147 54.840 -0.826 0.000 0.831 77 L CB 1.600 42.429 42.059 -2.049 0.000 1.273 77 L HN 1.191 nan 8.230 nan 0.000 0.405 78 T N 5.089 119.484 114.554 -0.265 0.000 2.991 78 T HA 0.554 4.904 4.350 0.000 0.000 0.303 78 T C -0.420 174.144 174.700 -0.228 0.000 1.015 78 T CA -0.545 61.419 62.100 -0.227 0.000 1.007 78 T CB 1.057 69.829 68.868 -0.161 0.000 1.034 78 T HN 0.480 nan 8.240 nan 0.000 0.446 79 I N 4.883 125.264 120.570 -0.315 0.000 2.396 79 I HA 0.153 4.323 4.170 0.000 0.000 0.289 79 I C 1.895 177.824 176.117 -0.314 0.000 1.056 79 I CA -0.501 60.524 61.300 -0.459 0.000 1.365 79 I CB 1.454 39.129 38.000 -0.542 0.000 1.407 79 I HN 0.919 nan 8.210 nan 0.000 0.509 80 S N 3.587 119.121 115.700 -0.276 0.000 2.419 80 S HA -0.090 4.380 4.470 0.000 0.000 0.233 80 S C 0.687 175.187 174.600 -0.168 0.000 1.016 80 S CA 0.557 58.648 58.200 -0.183 0.000 0.974 80 S CB -0.258 62.858 63.200 -0.140 0.000 0.786 80 S HN 0.795 nan 8.310 nan 0.000 0.492 81 S N 0.147 115.724 115.700 -0.204 0.000 2.545 81 S HA 0.462 4.932 4.470 0.000 0.000 0.259 81 S C -0.726 173.746 174.600 -0.213 0.000 1.092 81 S CA -0.986 57.113 58.200 -0.168 0.000 1.054 81 S CB 0.582 63.710 63.200 -0.121 0.000 1.146 81 S HN 0.113 nan 8.310 nan 0.000 0.447 82 V N 3.526 123.299 119.914 -0.235 0.000 2.814 82 V HA 0.131 4.251 4.120 0.000 0.000 0.307 82 V C 0.553 176.504 176.094 -0.239 0.000 1.089 82 V CA 0.672 62.785 62.300 -0.311 0.000 1.212 82 V CB 0.117 31.708 31.823 -0.386 0.000 0.912 82 V HN 0.919 nan 8.190 nan 0.000 0.497 83 E N 5.198 125.251 120.200 -0.245 0.000 2.288 83 E HA 0.311 4.661 4.350 0.000 0.000 0.268 83 E C -2.064 174.487 176.600 -0.083 0.000 0.885 83 E CA -1.884 54.447 56.400 -0.116 0.000 0.767 83 E CB 1.883 31.539 29.700 -0.073 0.000 1.220 83 E HN 0.293 nan 8.360 nan 0.000 0.427 84 P HA -0.312 nan 4.420 nan 0.000 0.218 84 P C 1.009 178.432 177.300 0.205 0.000 1.154 84 P CA 1.783 65.016 63.100 0.222 0.000 0.872 84 P CB 0.120 31.921 31.700 0.168 0.000 0.790 85 E N -0.790 119.477 120.200 0.113 0.000 2.153 85 E HA -0.213 4.137 4.350 0.000 0.000 0.194 85 E C 1.345 178.031 176.600 0.144 0.000 0.988 85 E CA 1.216 57.691 56.400 0.124 0.000 0.811 85 E CB -1.034 28.725 29.700 0.098 0.000 0.746 85 E HN 0.223 nan 8.360 nan 0.000 0.466 86 D N 0.867 121.315 120.400 0.079 0.000 2.182 86 D HA -0.103 4.537 4.640 0.000 0.000 0.201 86 D C 0.006 176.389 176.300 0.139 0.000 0.986 86 D CA 0.674 54.739 54.000 0.109 0.000 0.847 86 D CB -0.409 40.331 40.800 -0.100 0.000 0.942 86 D HN 0.169 nan 8.370 nan 0.000 0.467 87 F N 0.537 120.595 119.950 0.181 0.000 2.557 87 F HA 0.284 4.811 4.527 0.000 0.000 0.384 87 F C 1.056 176.963 175.800 0.180 0.000 1.057 87 F CA -0.137 57.969 58.000 0.176 0.000 1.169 87 F CB 0.365 39.429 39.000 0.108 0.000 1.070 87 F HN -0.091 nan 8.300 nan 0.000 0.554 88 A N 2.375 125.451 122.820 0.426 0.000 3.287 88 A HA 0.725 5.045 4.320 0.000 0.000 0.299 88 A C -0.989 176.761 177.584 0.276 0.000 1.086 88 A CA -0.732 51.449 52.037 0.241 0.000 0.586 88 A CB 0.947 19.969 19.000 0.037 0.000 1.539 88 A HN 0.339 nan 8.150 nan 0.000 0.694 89 T N 0.511 115.120 114.554 0.091 0.000 2.848 89 T HA 0.661 5.011 4.350 0.000 0.000 0.285 89 T C -1.905 172.738 174.700 -0.095 0.000 0.995 89 T CA 0.116 62.263 62.100 0.077 0.000 0.970 89 T CB 0.469 69.311 68.868 -0.044 0.000 0.976 89 T HN 0.358 nan 8.240 nan 0.000 0.441 90 Y N 2.149 122.363 120.300 -0.144 0.000 2.377 90 Y HA 0.594 5.144 4.550 -0.000 0.000 0.339 90 Y C -0.551 175.302 175.900 -0.078 0.000 1.011 90 Y CA -1.296 56.798 58.100 -0.010 0.000 1.093 90 Y CB 1.038 39.577 38.460 0.133 0.000 1.201 90 Y HN 0.556 nan 8.280 nan 0.000 0.455 91 Y N 1.403 122.000 120.300 0.495 0.000 2.393 91 Y HA 0.545 5.095 4.550 0.000 0.000 0.341 91 Y C 0.107 176.311 175.900 0.506 0.000 0.988 91 Y CA -1.408 56.952 58.100 0.433 0.000 1.078 91 Y CB 1.318 39.950 38.460 0.287 0.000 1.203 91 Y HN 0.731 nan 8.280 nan 0.000 0.453 92 c N 2.371 121.180 118.600 0.348 0.000 2.366 92 c HA 0.844 5.414 4.570 0.000 0.000 0.345 92 c C -0.601 173.443 174.090 -0.076 0.000 1.209 92 c CA -0.590 55.597 56.329 -0.236 0.000 2.050 92 c CB 1.185 43.110 42.510 -0.975 0.000 2.359 92 c HN 0.889 nan 8.230 nan 0.000 0.527 93 Q N 1.919 121.625 119.800 -0.157 0.000 2.352 93 Q HA 0.326 4.666 4.340 0.000 0.000 0.270 93 Q C -1.160 174.778 176.000 -0.104 0.000 1.006 93 Q CA -0.199 55.483 55.803 -0.202 0.000 0.880 93 Q CB 1.709 30.130 28.738 -0.528 0.000 1.392 93 Q HN 1.134 nan 8.270 nan 0.000 0.401 94 H N 0.473 119.398 119.070 -0.241 0.000 2.423 94 H HA 0.753 5.309 4.556 0.000 0.000 0.309 94 H C 0.021 175.345 175.328 -0.007 0.000 1.584 94 H CA -0.112 55.841 56.048 -0.158 0.000 1.504 94 H CB 1.141 30.855 29.762 -0.080 0.000 1.740 94 H HN 0.591 nan 8.280 nan 0.000 0.744 95 S N -1.178 114.406 115.700 -0.193 0.000 2.690 95 S HA -0.059 4.411 4.470 0.000 0.000 0.227 95 S C 0.238 174.709 174.600 -0.214 0.000 0.750 95 S CA -0.823 57.255 58.200 -0.202 0.000 1.015 95 S CB -1.114 62.174 63.200 0.145 0.000 1.556 95 S HN 0.871 nan 8.310 nan 0.000 0.487 96 W N 3.299 124.247 121.300 -0.586 0.000 2.518 96 W HA 0.218 4.878 4.660 -0.000 0.000 0.273 96 W C 0.473 176.790 176.519 -0.336 0.000 1.247 96 W CA 1.512 58.631 57.345 -0.376 0.000 1.288 96 W CB 0.176 29.571 29.460 -0.107 0.000 1.107 96 W HN 0.775 nan 8.180 nan 0.000 0.586 97 E N -1.150 118.885 120.200 -0.274 0.000 2.402 97 E HA 0.244 4.594 4.350 0.000 0.000 0.270 97 E C -1.323 175.190 176.600 -0.145 0.000 1.131 97 E CA -0.814 55.468 56.400 -0.198 0.000 0.884 97 E CB 0.749 30.427 29.700 -0.036 0.000 1.564 97 E HN -0.133 nan 8.360 nan 0.000 0.456 98 I N 1.924 122.445 120.570 -0.082 0.000 2.396 98 I HA 0.343 4.513 4.170 0.000 0.000 0.292 98 I C -1.963 174.162 176.117 0.014 0.000 0.999 98 I CA -1.903 59.370 61.300 -0.045 0.000 1.310 98 I CB 1.213 39.188 38.000 -0.043 0.000 1.404 98 I HN 0.425 nan 8.210 nan 0.000 0.496 99 P HA 0.379 nan 4.420 nan 0.000 0.292 99 P C -2.719 174.626 177.300 0.076 0.000 1.283 99 P CA -1.929 61.192 63.100 0.034 0.000 0.835 99 P CB 0.853 32.581 31.700 0.046 0.000 1.017 100 P HA 0.110 nan 4.420 nan 0.000 0.272 100 P C -0.498 176.844 177.300 0.070 0.000 1.223 100 P CA 0.326 63.424 63.100 -0.004 0.000 0.784 100 P CB 0.468 32.082 31.700 -0.143 0.000 0.923 101 T N -1.131 113.494 114.554 0.120 0.000 2.916 101 T HA 0.630 4.980 4.350 0.000 0.000 0.305 101 T C -0.551 174.019 174.700 -0.217 0.000 1.119 101 T CA -0.616 61.450 62.100 -0.058 0.000 1.008 101 T CB 0.620 69.460 68.868 -0.046 0.000 1.129 101 T HN 0.073 nan 8.240 nan 0.000 0.480 102 F N 0.887 120.794 119.950 -0.071 0.000 2.403 102 F HA 0.677 5.204 4.527 0.000 0.000 0.326 102 F C 1.479 177.261 175.800 -0.029 0.000 1.081 102 F CA -0.253 57.697 58.000 -0.084 0.000 1.041 102 F CB 1.001 39.883 39.000 -0.195 0.000 1.234 102 F HN 0.998 nan 8.300 nan 0.000 0.503 103 G N 0.119 109.062 108.800 0.238 0.000 2.653 103 G HA2 0.359 4.320 3.960 0.000 0.000 0.265 103 G HA3 0.359 4.320 3.960 0.000 0.000 0.265 103 G C 1.021 176.094 174.900 0.287 0.000 1.237 103 G CA -0.244 44.972 45.100 0.193 0.000 0.946 103 G HN 0.897 nan 8.290 nan 0.000 0.522 104 G N -1.412 107.517 108.800 0.216 0.000 2.448 104 G HA2 0.441 4.401 3.960 0.000 0.000 0.218 104 G HA3 0.441 4.401 3.960 0.000 0.000 0.218 104 G C 0.994 176.072 174.900 0.297 0.000 1.135 104 G CA 1.050 46.282 45.100 0.220 0.000 0.784 104 G HN 2.036 nan 8.290 nan 0.000 0.543 105 G N -2.471 106.470 108.800 0.235 0.000 2.629 105 G HA2 0.262 4.222 3.960 0.000 0.000 0.686 105 G HA3 0.262 4.222 3.960 0.000 0.000 0.686 105 G C -0.740 174.154 174.900 -0.010 0.000 1.232 105 G CA -0.302 44.752 45.100 -0.077 0.000 0.803 105 G HN 0.621 nan 8.290 nan 0.000 0.638 106 T N 0.675 115.208 114.554 -0.034 0.000 2.921 106 T HA 0.574 4.924 4.350 0.000 0.000 0.297 106 T C -0.082 174.662 174.700 0.073 0.000 1.013 106 T CA -0.562 61.572 62.100 0.057 0.000 0.990 106 T CB 1.743 70.674 68.868 0.105 0.000 1.023 106 T HN 0.799 nan 8.240 nan 0.000 0.447 107 K N 2.781 123.232 120.400 0.085 0.000 2.201 107 K HA 0.545 4.865 4.320 0.000 0.000 0.278 107 K C -0.675 176.029 176.600 0.173 0.000 1.027 107 K CA -0.747 55.618 56.287 0.131 0.000 0.909 107 K CB 0.590 33.157 32.500 0.111 0.000 1.062 107 K HN 0.300 nan 8.250 nan 0.000 0.465 108 L N 4.596 125.973 121.223 0.258 0.000 2.397 108 L HA 0.257 4.597 4.340 0.000 0.000 0.263 108 L C -0.224 176.915 176.870 0.448 0.000 1.136 108 L CA 0.190 55.196 54.840 0.278 0.000 1.019 108 L CB 0.131 42.337 42.059 0.245 0.000 1.352 108 L HN 0.744 nan 8.230 nan 0.000 0.420 109 E N 2.643 123.032 120.200 0.316 0.000 2.371 109 E HA 0.200 4.550 4.350 0.000 0.000 0.257 109 E C -0.510 176.190 176.600 0.166 0.000 1.134 109 E CA -0.478 56.061 56.400 0.231 0.000 0.919 109 E CB 0.955 30.791 29.700 0.226 0.000 1.025 109 E HN 0.474 nan 8.360 nan 0.000 0.438 110 I N 3.397 123.847 120.570 -0.200 0.000 2.312 110 I HA 0.123 4.294 4.170 0.000 0.000 0.291 110 I C 0.767 176.844 176.117 -0.067 0.000 1.031 110 I CA -0.218 60.839 61.300 -0.404 0.000 1.293 110 I CB 0.821 38.376 38.000 -0.741 0.000 1.403 110 I HN 0.308 nan 8.210 nan 0.000 0.484 111 K N 6.128 126.556 120.400 0.047 0.000 2.380 111 K HA 0.255 4.575 4.320 0.000 0.000 0.267 111 K C -0.413 176.078 176.600 -0.182 0.000 0.990 111 K CA 0.066 56.369 56.287 0.025 0.000 0.946 111 K CB 0.561 33.101 32.500 0.065 0.000 0.937 111 K HN 0.661 nan 8.250 nan 0.000 0.491 112 R N -0.414 119.876 120.500 -0.349 0.000 2.858 112 R HA 0.093 4.433 4.340 0.000 0.000 0.252 112 R C -1.202 174.836 176.300 -0.437 0.000 1.063 112 R CA -0.764 55.072 56.100 -0.441 0.000 0.955 112 R CB -0.228 29.711 30.300 -0.602 0.000 1.259 112 R HN 0.602 nan 8.270 nan 0.000 0.477 113 T N -0.177 114.251 114.554 -0.211 0.000 2.908 113 T HA 0.216 4.566 4.350 0.000 0.000 0.325 113 T C 0.884 175.560 174.700 -0.039 0.000 1.092 113 T CA -0.495 61.556 62.100 -0.082 0.000 1.125 113 T CB 0.539 69.386 68.868 -0.035 0.000 1.016 113 T HN 0.438 nan 8.240 nan 0.000 0.550 114 V N 1.728 121.715 119.914 0.123 0.000 3.367 114 V HA 0.411 4.531 4.120 0.000 0.000 0.304 114 V C 0.828 177.039 176.094 0.196 0.000 1.131 114 V CA 0.657 63.120 62.300 0.271 0.000 1.233 114 V CB 0.287 32.255 31.823 0.241 0.000 1.021 114 V HN 1.405 nan 8.190 nan 0.000 0.497 115 A N 2.624 125.604 122.820 0.266 0.000 2.500 115 A HA 0.733 5.053 4.320 0.000 0.000 0.288 115 A C -0.340 177.307 177.584 0.106 0.000 1.045 115 A CA 0.009 52.139 52.037 0.154 0.000 0.830 115 A CB 0.849 19.923 19.000 0.123 0.000 1.337 115 A HN 1.531 nan 8.150 nan 0.000 0.400 116 A N 4.226 127.066 122.820 0.033 0.000 2.445 116 A HA 0.714 5.034 4.320 0.000 0.000 0.242 116 A C -2.099 175.428 177.584 -0.094 0.000 1.075 116 A CA -0.926 51.058 52.037 -0.088 0.000 0.777 116 A CB -0.270 18.709 19.000 -0.035 0.000 1.013 116 A HN 0.590 nan 8.150 nan 0.000 0.493 117 P HA 0.290 nan 4.420 nan 0.000 0.282 117 P C -0.713 176.549 177.300 -0.063 0.000 1.259 117 P CA -0.387 62.693 63.100 -0.033 0.000 0.826 117 P CB 1.416 33.015 31.700 -0.168 0.000 1.064 118 S N 0.574 116.272 115.700 -0.004 0.000 2.461 118 S HA 0.434 4.904 4.470 0.000 0.000 0.322 118 S C 0.341 174.728 174.600 -0.355 0.000 1.063 118 S CA -0.756 57.333 58.200 -0.186 0.000 1.120 118 S CB 0.190 63.343 63.200 -0.078 0.000 0.968 118 S HN 0.451 nan 8.310 nan 0.000 0.467 119 V N 1.608 121.247 119.914 -0.459 0.000 2.743 119 V HA 0.845 4.965 4.120 0.000 0.000 0.301 119 V C -1.081 174.615 176.094 -0.664 0.000 1.057 119 V CA -0.794 61.303 62.300 -0.340 0.000 1.006 119 V CB 0.330 32.032 31.823 -0.202 0.000 1.024 119 V HN 0.764 nan 8.190 nan 0.000 0.473 120 F N 4.102 124.062 119.950 0.017 0.000 2.588 120 F HA 0.600 5.127 4.527 0.000 0.000 0.314 120 F C -0.439 175.335 175.800 -0.043 0.000 1.134 120 F CA -0.601 57.361 58.000 -0.064 0.000 0.961 120 F CB 1.947 40.893 39.000 -0.090 0.000 1.239 120 F HN 0.622 nan 8.300 nan 0.000 0.448 121 I N 3.462 124.043 120.570 0.018 0.000 2.378 121 I HA 0.543 4.713 4.170 0.000 0.000 0.291 121 I C -1.585 174.473 176.117 -0.097 0.000 0.992 121 I CA -0.521 60.847 61.300 0.114 0.000 1.154 121 I CB 0.773 38.905 38.000 0.219 0.000 1.315 121 I HN 0.476 nan 8.210 nan 0.000 0.448 122 F N 8.633 128.651 119.950 0.112 0.000 2.411 122 F HA 0.562 5.089 4.527 0.000 0.000 0.352 122 F C -2.189 173.558 175.800 -0.088 0.000 1.123 122 F CA -2.169 55.821 58.000 -0.016 0.000 1.044 122 F CB 1.103 40.107 39.000 0.007 0.000 1.135 122 F HN 0.315 nan 8.300 nan 0.000 0.461 123 P HA 0.316 nan 4.420 nan 0.000 0.287 123 P C -2.670 174.541 177.300 -0.149 0.000 1.270 123 P CA -2.184 60.700 63.100 -0.359 0.000 0.844 123 P CB 0.307 31.342 31.700 -1.109 0.000 1.068 124 P HA -0.080 nan 4.420 nan 0.000 0.255 124 P C -0.211 177.042 177.300 -0.079 0.000 1.141 124 P CA 0.857 63.834 63.100 -0.206 0.000 0.767 124 P CB -0.542 30.899 31.700 -0.431 0.000 0.726 125 S N 2.740 118.403 115.700 -0.061 0.000 2.546 125 S HA -0.031 4.439 4.470 0.000 0.000 0.290 125 S C 1.144 175.735 174.600 -0.015 0.000 1.262 125 S CA -0.491 57.692 58.200 -0.028 0.000 1.083 125 S CB 0.422 63.604 63.200 -0.031 0.000 0.859 125 S HN 0.424 nan 8.310 nan 0.000 0.495 126 D N 2.295 122.699 120.400 0.006 0.000 2.149 126 D HA -0.205 4.435 4.640 0.000 0.000 0.194 126 D C 1.794 178.101 176.300 0.012 0.000 1.001 126 D CA 1.660 55.673 54.000 0.023 0.000 0.849 126 D CB -0.182 40.633 40.800 0.025 0.000 0.939 126 D HN 0.906 nan 8.370 nan 0.000 0.449 127 E N 0.284 120.485 120.200 0.002 0.000 2.160 127 E HA -0.220 4.130 4.350 0.000 0.000 0.195 127 E C 1.963 178.558 176.600 -0.008 0.000 0.991 127 E CA 0.916 57.314 56.400 -0.002 0.000 0.810 127 E CB 0.023 29.719 29.700 -0.006 0.000 0.742 127 E HN 0.267 nan 8.360 nan 0.000 0.466 128 Q N 0.093 119.882 119.800 -0.018 0.000 2.230 128 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 128 Q C 2.212 178.198 176.000 -0.024 0.000 0.963 128 Q CA 0.564 56.349 55.803 -0.030 0.000 0.866 128 Q CB 0.135 28.843 28.738 -0.052 0.000 0.931 128 Q HN 0.389 nan 8.270 nan 0.000 0.452 129 L N 0.403 121.621 121.223 -0.008 0.000 2.291 129 L HA -0.084 4.256 4.340 0.000 0.000 0.214 129 L C 1.829 178.711 176.870 0.020 0.000 1.120 129 L CA 0.635 55.485 54.840 0.017 0.000 0.799 129 L CB -0.003 42.093 42.059 0.061 0.000 0.925 129 L HN -0.082 nan 8.230 nan 0.000 0.446 130 K N -0.081 120.326 120.400 0.013 0.000 2.632 130 K HA 0.020 4.340 4.320 0.000 0.000 0.196 130 K C 0.785 177.388 176.600 0.005 0.000 1.023 130 K CA 0.341 56.635 56.287 0.011 0.000 1.098 130 K CB -0.178 32.327 32.500 0.008 0.000 0.862 130 K HN 0.163 nan 8.250 nan 0.000 0.504 131 S N -2.204 113.497 115.700 0.002 0.000 2.937 131 S HA 0.268 4.738 4.470 0.000 0.000 0.252 131 S C 1.093 175.691 174.600 -0.002 0.000 1.022 131 S CA -0.232 57.966 58.200 -0.003 0.000 1.079 131 S CB 0.949 64.143 63.200 -0.011 0.000 1.035 131 S HN 0.323 nan 8.310 nan 0.000 0.594 132 G N 2.053 110.856 108.800 0.006 0.000 2.220 132 G HA2 -0.301 3.659 3.960 0.000 0.000 0.269 132 G HA3 -0.301 3.659 3.960 0.000 0.000 0.269 132 G C 0.146 175.048 174.900 0.004 0.000 0.977 132 G CA 0.690 45.796 45.100 0.010 0.000 0.634 132 G HN 0.666 nan 8.290 nan 0.000 0.539 133 T N -0.178 114.368 114.554 -0.013 0.000 2.823 133 T HA 0.766 5.116 4.350 0.000 0.000 0.279 133 T C -0.126 174.531 174.700 -0.071 0.000 0.998 133 T CA 0.214 62.293 62.100 -0.035 0.000 0.994 133 T CB 2.283 71.125 68.868 -0.042 0.000 0.960 133 T HN 1.499 nan 8.240 nan 0.000 0.448 134 A N 2.604 125.355 122.820 -0.116 0.000 2.340 134 A HA 0.706 5.026 4.320 0.000 0.000 0.297 134 A C 0.073 177.464 177.584 -0.323 0.000 1.195 134 A CA -0.894 50.976 52.037 -0.280 0.000 0.769 134 A CB 0.658 19.426 19.000 -0.385 0.000 1.163 134 A HN 0.900 nan 8.150 nan 0.000 0.472 135 S N 1.347 116.875 115.700 -0.285 0.000 2.519 135 S HA 0.634 5.104 4.470 0.000 0.000 0.309 135 S C -0.529 173.940 174.600 -0.219 0.000 1.100 135 S CA -0.711 57.349 58.200 -0.234 0.000 1.059 135 S CB 1.370 64.486 63.200 -0.140 0.000 1.008 135 S HN 1.633 nan 8.310 nan 0.000 0.478 136 V N 4.051 123.835 119.914 -0.216 0.000 2.370 136 V HA 0.659 4.780 4.120 0.000 0.000 0.283 136 V C -0.726 175.501 176.094 0.222 0.000 1.023 136 V CA -0.458 61.841 62.300 -0.002 0.000 0.857 136 V CB 1.159 33.042 31.823 0.100 0.000 0.985 136 V HN 0.846 nan 8.190 nan 0.000 0.443 137 V N 7.213 127.310 119.914 0.307 0.000 2.427 137 V HA 0.431 4.551 4.120 0.000 0.000 0.286 137 V C 0.240 176.655 176.094 0.535 0.000 1.034 137 V CA -0.321 62.204 62.300 0.375 0.000 0.893 137 V CB 1.370 33.287 31.823 0.156 0.000 0.982 137 V HN 1.118 nan 8.190 nan 0.000 0.452 138 c N 7.366 126.260 118.600 0.490 0.000 2.411 138 c HA 0.901 5.471 4.570 0.000 0.000 0.330 138 c C -0.694 173.561 174.090 0.276 0.000 1.224 138 c CA -0.692 55.811 56.329 0.290 0.000 1.770 138 c CB 0.584 43.025 42.510 -0.114 0.000 2.297 138 c HN 0.914 nan 8.230 nan 0.000 0.507 139 L N 5.868 127.287 121.223 0.325 0.000 2.439 139 L HA 0.743 5.083 4.340 0.000 0.000 0.270 139 L C -1.615 175.463 176.870 0.346 0.000 0.972 139 L CA -0.243 54.804 54.840 0.344 0.000 0.836 139 L CB 1.548 43.865 42.059 0.430 0.000 1.255 139 L HN 0.640 nan 8.230 nan 0.000 0.404 140 L N 5.245 126.630 121.223 0.270 0.000 2.264 140 L HA 0.462 4.802 4.340 0.000 0.000 0.287 140 L C 0.290 177.435 176.870 0.459 0.000 1.039 140 L CA 0.291 55.279 54.840 0.246 0.000 0.829 140 L CB 0.699 42.751 42.059 -0.011 0.000 1.211 140 L HN 0.697 nan 8.230 nan 0.000 0.427 141 N N 2.400 121.371 118.700 0.452 0.000 2.524 141 N HA 0.126 4.866 4.740 0.000 0.000 0.283 141 N C -0.316 175.383 175.510 0.314 0.000 1.142 141 N CA -0.588 52.697 53.050 0.391 0.000 0.984 141 N CB 0.488 39.211 38.487 0.392 0.000 1.155 141 N HN 0.610 nan 8.380 nan 0.000 0.467 142 N N 1.635 120.432 118.700 0.161 0.000 2.676 142 N HA -0.244 4.496 4.740 0.000 0.000 0.290 142 N C -1.323 174.252 175.510 0.107 0.000 1.109 142 N CA 0.777 53.852 53.050 0.042 0.000 0.779 142 N CB -1.018 37.493 38.487 0.041 0.000 0.947 142 N HN 0.344 nan 8.380 nan 0.000 0.566 143 F N -0.557 119.449 119.950 0.094 0.000 2.639 143 F HA 0.870 5.397 4.527 0.000 0.000 0.339 143 F C -0.282 175.695 175.800 0.295 0.000 1.071 143 F CA -1.447 56.596 58.000 0.072 0.000 0.994 143 F CB 1.368 40.310 39.000 -0.095 0.000 1.341 143 F HN 0.113 nan 8.300 nan 0.000 0.498 144 Y N -0.022 120.557 120.300 0.466 0.000 2.554 144 Y HA 0.389 4.939 4.550 0.000 0.000 0.338 144 Y C -3.155 173.062 175.900 0.529 0.000 1.247 144 Y CA -1.896 56.489 58.100 0.476 0.000 1.255 144 Y CB 1.572 40.125 38.460 0.155 0.000 1.346 144 Y HN 0.466 nan 8.280 nan 0.000 0.481 145 P HA 0.138 nan 4.420 nan 0.000 0.274 145 P C 0.198 177.502 177.300 0.007 0.000 1.264 145 P CA -0.046 62.594 63.100 -0.768 0.000 0.795 145 P CB 0.601 32.014 31.700 -0.479 0.000 1.064 146 R N -0.132 120.259 120.500 -0.182 0.000 2.235 146 R HA -0.065 4.275 4.340 0.000 0.000 0.213 146 R C -0.188 176.110 176.300 -0.004 0.000 1.059 146 R CA 0.756 56.723 56.100 -0.221 0.000 0.997 146 R CB -0.213 29.580 30.300 -0.845 0.000 0.884 146 R HN 0.494 nan 8.270 nan 0.000 0.462 147 E N 0.380 120.524 120.200 -0.093 0.000 2.328 147 E HA 0.161 4.511 4.350 0.000 0.000 0.265 147 E C -1.033 175.495 176.600 -0.120 0.000 1.057 147 E CA 0.295 56.625 56.400 -0.118 0.000 0.916 147 E CB 1.286 30.886 29.700 -0.167 0.000 0.993 147 E HN 0.262 nan 8.360 nan 0.000 0.446 148 A N 4.078 126.848 122.820 -0.083 0.000 2.547 148 A HA 0.328 4.648 4.320 0.000 0.000 0.279 148 A C -0.678 176.841 177.584 -0.109 0.000 1.088 148 A CA -0.908 51.059 52.037 -0.116 0.000 0.796 148 A CB 0.626 19.449 19.000 -0.294 0.000 1.308 148 A HN 0.461 nan 8.150 nan 0.000 0.415 149 K N 1.513 121.859 120.400 -0.090 0.000 2.298 149 K HA 0.558 4.878 4.320 0.000 0.000 0.280 149 K C -0.793 175.751 176.600 -0.094 0.000 1.032 149 K CA -0.051 56.193 56.287 -0.072 0.000 0.958 149 K CB 0.791 33.257 32.500 -0.056 0.000 0.978 149 K HN 0.547 nan 8.250 nan 0.000 0.472 150 V N 3.990 123.855 119.914 -0.081 0.000 2.558 150 V HA 0.188 4.308 4.120 0.000 0.000 0.261 150 V C -0.660 175.369 176.094 -0.108 0.000 0.958 150 V CA -0.879 61.343 62.300 -0.131 0.000 0.852 150 V CB 0.624 32.365 31.823 -0.137 0.000 1.067 150 V HN 0.814 nan 8.190 nan 0.000 0.468 151 Q N 1.706 121.449 119.800 -0.095 0.000 2.299 151 Q HA 0.464 4.804 4.340 0.000 0.000 0.246 151 Q C -1.211 174.772 176.000 -0.029 0.000 0.935 151 Q CA -0.126 55.672 55.803 -0.009 0.000 0.887 151 Q CB 1.708 30.447 28.738 0.002 0.000 1.223 151 Q HN 0.706 nan 8.270 nan 0.000 0.439 152 W N 2.036 123.347 121.300 0.018 0.000 2.551 152 W HA 0.445 5.105 4.660 0.000 0.000 0.330 152 W C -0.427 176.094 176.519 0.004 0.000 1.063 152 W CA -0.505 56.859 57.345 0.030 0.000 1.222 152 W CB 1.370 30.864 29.460 0.057 0.000 1.349 152 W HN 0.252 nan 8.180 nan 0.000 0.536 153 K N 2.837 123.430 120.400 0.321 0.000 2.613 153 K HA 0.429 4.749 4.320 0.000 0.000 0.248 153 K C -1.485 175.136 176.600 0.034 0.000 0.959 153 K CA -0.811 55.547 56.287 0.119 0.000 0.855 153 K CB 2.082 34.603 32.500 0.035 0.000 1.143 153 K HN 0.141 nan 8.250 nan 0.000 0.437 154 V N 2.941 122.801 119.914 -0.091 0.000 2.370 154 V HA 0.094 4.214 4.120 0.000 0.000 0.283 154 V C -0.069 175.740 176.094 -0.474 0.000 1.023 154 V CA -0.501 61.581 62.300 -0.362 0.000 0.857 154 V CB 1.098 32.708 31.823 -0.356 0.000 0.985 154 V HN 0.817 nan 8.190 nan 0.000 0.443 155 D N 5.067 125.166 120.400 -0.501 0.000 2.686 155 D HA -0.205 4.436 4.640 0.000 0.000 0.235 155 D C 0.970 177.114 176.300 -0.260 0.000 1.160 155 D CA 1.256 55.021 54.000 -0.390 0.000 0.645 155 D CB -0.853 39.631 40.800 -0.526 0.000 1.039 155 D HN 0.876 nan 8.370 nan 0.000 0.423 156 N N -3.361 115.226 118.700 -0.188 0.000 2.961 156 N HA -0.242 4.498 4.740 0.000 0.000 0.223 156 N C 0.343 175.787 175.510 -0.111 0.000 0.866 156 N CA 1.476 54.454 53.050 -0.120 0.000 1.030 156 N CB -1.475 36.953 38.487 -0.098 0.000 1.037 156 N HN 0.600 nan 8.380 nan 0.000 0.608 157 A N 1.753 124.477 122.820 -0.159 0.000 2.457 157 A HA 0.356 4.676 4.320 0.000 0.000 0.298 157 A C 0.801 178.346 177.584 -0.065 0.000 1.288 157 A CA -0.292 51.672 52.037 -0.120 0.000 0.956 157 A CB 0.019 18.915 19.000 -0.174 0.000 1.135 157 A HN 0.349 nan 8.150 nan 0.000 0.535 158 L N 3.815 125.021 121.223 -0.028 0.000 2.742 158 L HA 0.014 4.354 4.340 0.000 0.000 0.275 158 L C 0.150 177.042 176.870 0.036 0.000 1.141 158 L CA 0.435 55.283 54.840 0.013 0.000 0.987 158 L CB -0.333 41.733 42.059 0.012 0.000 1.319 158 L HN 0.692 nan 8.230 nan 0.000 0.478 159 Q N 3.087 122.933 119.800 0.076 0.000 2.523 159 Q HA -0.056 4.285 4.340 0.000 0.000 0.283 159 Q C 0.792 176.841 176.000 0.082 0.000 1.140 159 Q CA 0.914 56.767 55.803 0.083 0.000 0.981 159 Q CB 0.731 29.558 28.738 0.148 0.000 1.310 159 Q HN 0.840 nan 8.270 nan 0.000 0.483 160 S N -1.801 113.935 115.700 0.060 0.000 2.132 160 S HA 0.059 4.529 4.470 0.000 0.000 0.218 160 S C 0.920 175.542 174.600 0.038 0.000 0.862 160 S CA 0.704 58.936 58.200 0.055 0.000 1.672 160 S CB -0.743 62.481 63.200 0.039 0.000 1.219 160 S HN 0.662 nan 8.310 nan 0.000 0.560 161 G N 2.177 110.992 108.800 0.026 0.000 2.662 161 G HA2 0.212 4.172 3.960 0.000 0.000 0.215 161 G HA3 0.212 4.172 3.960 0.000 0.000 0.215 161 G C 0.038 174.945 174.900 0.011 0.000 1.310 161 G CA 0.590 45.700 45.100 0.016 0.000 0.849 161 G HN 0.475 nan 8.290 nan 0.000 0.568 162 N N -0.133 118.563 118.700 -0.007 0.000 2.410 162 N HA 0.561 5.301 4.740 0.000 0.000 0.287 162 N C -1.146 174.327 175.510 -0.062 0.000 1.044 162 N CA -0.402 52.637 53.050 -0.019 0.000 0.881 162 N CB 2.153 40.629 38.487 -0.019 0.000 1.405 162 N HN 0.457 nan 8.380 nan 0.000 0.490 163 S N 0.913 116.598 115.700 -0.024 0.000 2.537 163 S HA 0.521 4.991 4.470 0.000 0.000 0.271 163 S C -1.250 173.385 174.600 0.058 0.000 1.148 163 S CA -0.941 57.244 58.200 -0.024 0.000 0.868 163 S CB 2.198 65.418 63.200 0.034 0.000 1.115 163 S HN 0.375 nan 8.310 nan 0.000 0.461 164 Q N 0.740 120.586 119.800 0.077 0.000 2.310 164 Q HA 0.415 4.755 4.340 0.000 0.000 0.270 164 Q C -1.063 175.009 176.000 0.120 0.000 1.025 164 Q CA -0.425 55.428 55.803 0.082 0.000 0.772 164 Q CB 2.336 31.102 28.738 0.046 0.000 1.253 164 Q HN 0.699 nan 8.270 nan 0.000 0.450 165 E N 0.908 121.175 120.200 0.112 0.000 2.283 165 E HA 0.485 4.835 4.350 0.000 0.000 0.271 165 E C -0.892 175.762 176.600 0.090 0.000 1.031 165 E CA -0.365 56.105 56.400 0.116 0.000 0.868 165 E CB 1.923 31.684 29.700 0.102 0.000 1.094 165 E HN 0.301 nan 8.360 nan 0.000 0.401 166 S N 1.438 117.197 115.700 0.098 0.000 2.546 166 S HA 0.522 4.992 4.470 0.000 0.000 0.272 166 S C -1.209 173.453 174.600 0.102 0.000 1.140 166 S CA -0.628 57.621 58.200 0.082 0.000 0.920 166 S CB 1.246 64.486 63.200 0.067 0.000 1.083 166 S HN 0.230 nan 8.310 nan 0.000 0.476 167 V N 2.569 122.537 119.914 0.090 0.000 3.126 167 V HA 0.764 4.884 4.120 0.000 0.000 0.314 167 V C 0.076 176.229 176.094 0.098 0.000 1.138 167 V CA -0.704 61.663 62.300 0.112 0.000 1.034 167 V CB 2.366 34.243 31.823 0.091 0.000 1.075 167 V HN 1.027 nan 8.190 nan 0.000 0.442 168 T N -1.303 113.324 114.554 0.122 0.000 2.932 168 T HA 0.694 5.044 4.350 0.000 0.000 0.289 168 T C -0.503 174.302 174.700 0.176 0.000 1.039 168 T CA -0.708 61.456 62.100 0.107 0.000 1.024 168 T CB 2.021 70.926 68.868 0.061 0.000 1.090 168 T HN 0.470 nan 8.240 nan 0.000 0.496 169 E N 1.180 121.450 120.200 0.116 0.000 2.392 169 E HA 0.154 4.505 4.350 0.000 0.000 0.259 169 E C 0.207 176.812 176.600 0.008 0.000 1.108 169 E CA -0.094 56.385 56.400 0.131 0.000 0.916 169 E CB 0.345 30.088 29.700 0.072 0.000 0.989 169 E HN 0.561 nan 8.360 nan 0.000 0.432 170 Q N 1.399 121.141 119.800 -0.098 0.000 2.348 170 Q HA -0.110 4.230 4.340 0.000 0.000 0.331 170 Q C -0.254 175.604 176.000 -0.237 0.000 1.099 170 Q CA 0.428 55.990 55.803 -0.403 0.000 1.021 170 Q CB 0.253 28.772 28.738 -0.365 0.000 1.166 170 Q HN 0.412 nan 8.270 nan 0.000 0.393 171 D N 0.878 121.123 120.400 -0.257 0.000 2.443 171 D HA -0.052 4.588 4.640 0.000 0.000 0.239 171 D C 0.863 177.081 176.300 -0.137 0.000 1.136 171 D CA 0.267 54.172 54.000 -0.159 0.000 0.879 171 D CB 0.876 41.588 40.800 -0.147 0.000 1.195 171 D HN 0.550 nan 8.370 nan 0.000 0.443 172 S N 2.777 118.422 115.700 -0.091 0.000 2.515 172 S HA -0.053 4.417 4.470 0.000 0.000 0.231 172 S C 1.383 175.940 174.600 -0.072 0.000 0.987 172 S CA 0.656 58.812 58.200 -0.073 0.000 0.936 172 S CB 0.212 63.386 63.200 -0.044 0.000 0.766 172 S HN 0.446 nan 8.310 nan 0.000 0.528 173 K N 1.127 121.480 120.400 -0.078 0.000 2.214 173 K HA 0.065 4.385 4.320 0.000 0.000 0.210 173 K C 1.091 177.638 176.600 -0.088 0.000 1.036 173 K CA 1.113 57.359 56.287 -0.069 0.000 0.958 173 K CB -0.017 32.451 32.500 -0.054 0.000 0.973 173 K HN 0.480 nan 8.250 nan 0.000 0.466 174 D N -0.621 119.716 120.400 -0.105 0.000 2.349 174 D HA 0.051 4.691 4.640 0.000 0.000 0.214 174 D C -0.421 175.768 176.300 -0.186 0.000 1.063 174 D CA -0.002 53.924 54.000 -0.124 0.000 0.847 174 D CB 0.504 41.245 40.800 -0.098 0.000 0.933 174 D HN -0.089 nan 8.370 nan 0.000 0.513 175 S N -0.409 115.165 115.700 -0.210 0.000 3.628 175 S HA -0.140 4.330 4.470 0.000 0.000 0.373 175 S C 0.135 174.526 174.600 -0.348 0.000 0.968 175 S CA 0.926 58.953 58.200 -0.287 0.000 1.215 175 S CB -2.413 60.608 63.200 -0.298 0.000 0.912 175 S HN 0.843 nan 8.310 nan 0.000 0.495 176 T N -1.625 112.721 114.554 -0.347 0.000 2.906 176 T HA 0.742 5.092 4.350 0.000 0.000 0.295 176 T C -0.320 174.055 174.700 -0.541 0.000 1.061 176 T CA -0.862 61.016 62.100 -0.370 0.000 1.000 176 T CB 1.154 69.916 68.868 -0.176 0.000 1.103 176 T HN 0.099 nan 8.240 nan 0.000 0.486 177 Y N 0.707 120.761 120.300 -0.410 0.000 2.289 177 Y HA 0.628 5.178 4.550 0.000 0.000 0.332 177 Y C 0.987 176.331 175.900 -0.926 0.000 1.324 177 Y CA -0.677 56.982 58.100 -0.735 0.000 1.478 177 Y CB 1.112 38.951 38.460 -1.036 0.000 1.378 177 Y HN 0.793 nan 8.280 nan 0.000 0.558 178 S N 1.515 117.001 115.700 -0.357 0.000 2.616 178 S HA 0.398 4.868 4.470 0.000 0.000 0.276 178 S C -1.510 173.256 174.600 0.276 0.000 1.159 178 S CA -0.785 57.451 58.200 0.060 0.000 1.000 178 S CB 0.816 64.055 63.200 0.066 0.000 1.117 178 S HN 0.608 nan 8.310 nan 0.000 0.464 179 L N 2.956 124.526 121.223 0.578 0.000 2.303 179 L HA 0.935 5.275 4.340 0.000 0.000 0.266 179 L C -0.733 176.289 176.870 0.255 0.000 1.011 179 L CA -0.454 54.610 54.840 0.374 0.000 0.818 179 L CB 2.006 44.308 42.059 0.406 0.000 1.326 179 L HN 0.730 nan 8.230 nan 0.000 0.435 180 S N 1.101 116.911 115.700 0.183 0.000 2.746 180 S HA 0.304 4.774 4.470 0.000 0.000 0.273 180 S C -0.660 174.044 174.600 0.174 0.000 1.172 180 S CA -0.534 57.765 58.200 0.165 0.000 1.116 180 S CB 1.213 64.484 63.200 0.119 0.000 1.057 180 S HN 0.660 nan 8.310 nan 0.000 0.483 181 S N 2.910 118.736 115.700 0.210 0.000 2.465 181 S HA 0.512 4.982 4.470 0.000 0.000 0.279 181 S C -0.224 174.660 174.600 0.474 0.000 1.201 181 S CA -0.256 58.132 58.200 0.313 0.000 1.053 181 S CB 0.160 63.541 63.200 0.302 0.000 0.953 181 S HN 0.740 nan 8.310 nan 0.000 0.488 182 T N 6.795 121.552 114.554 0.339 0.000 3.042 182 T HA 0.273 4.623 4.350 0.000 0.000 0.356 182 T C -0.037 174.647 174.700 -0.026 0.000 1.233 182 T CA -0.430 61.801 62.100 0.219 0.000 1.038 182 T CB 0.156 69.079 68.868 0.091 0.000 1.089 182 T HN 0.653 nan 8.240 nan 0.000 0.531 183 L N 3.047 124.027 121.223 -0.404 0.000 2.485 183 L HA 0.440 4.780 4.340 0.000 0.000 0.275 183 L C 0.360 176.963 176.870 -0.446 0.000 1.207 183 L CA 0.816 55.132 54.840 -0.875 0.000 0.855 183 L CB 0.830 41.718 42.059 -1.952 0.000 1.114 183 L HN 0.496 nan 8.230 nan 0.000 0.485 184 T N 5.858 120.227 114.554 -0.308 0.000 3.066 184 T HA 0.456 4.806 4.350 0.000 0.000 0.318 184 T C -0.612 174.009 174.700 -0.130 0.000 0.979 184 T CA -0.568 61.415 62.100 -0.196 0.000 1.025 184 T CB 0.065 68.857 68.868 -0.127 0.000 1.002 184 T HN 0.477 nan 8.240 nan 0.000 0.453 185 L N 2.844 123.997 121.223 -0.116 0.000 2.376 185 L HA 0.696 5.037 4.340 0.000 0.000 0.267 185 L C 0.809 177.676 176.870 -0.006 0.000 1.035 185 L CA -1.217 53.614 54.840 -0.015 0.000 0.800 185 L CB 1.772 43.889 42.059 0.096 0.000 1.290 185 L HN 0.674 nan 8.230 nan 0.000 0.462 186 S N -0.397 115.326 115.700 0.039 0.000 2.537 186 S HA 0.127 4.597 4.470 0.000 0.000 0.275 186 S C 0.822 175.466 174.600 0.074 0.000 1.272 186 S CA -0.709 57.511 58.200 0.034 0.000 1.050 186 S CB 1.573 64.791 63.200 0.030 0.000 0.961 186 S HN 0.649 nan 8.310 nan 0.000 0.496 187 K N 2.248 122.685 120.400 0.061 0.000 2.184 187 K HA -0.290 4.030 4.320 0.000 0.000 0.210 187 K C 1.807 178.478 176.600 0.118 0.000 1.048 187 K CA 2.045 58.396 56.287 0.106 0.000 0.931 187 K CB -1.177 31.362 32.500 0.065 0.000 0.718 187 K HN 0.847 nan 8.250 nan 0.000 0.465 188 A N 1.418 124.279 122.820 0.068 0.000 1.821 188 A HA -0.205 4.115 4.320 0.000 0.000 0.215 188 A C 1.888 179.497 177.584 0.042 0.000 1.216 188 A CA 2.152 54.212 52.037 0.038 0.000 0.615 188 A CB -1.137 17.875 19.000 0.020 0.000 0.862 188 A HN 0.448 nan 8.150 nan 0.000 0.450 189 D N -1.893 118.541 120.400 0.055 0.000 2.170 189 D HA -0.230 4.410 4.640 0.000 0.000 0.193 189 D C 1.673 178.067 176.300 0.157 0.000 1.004 189 D CA 1.988 56.028 54.000 0.067 0.000 0.860 189 D CB -0.324 40.546 40.800 0.116 0.000 0.931 189 D HN 0.545 nan 8.370 nan 0.000 0.448 190 Y N 1.414 121.763 120.300 0.082 0.000 2.070 190 Y HA -0.177 4.373 4.550 0.000 0.000 0.280 190 Y C 2.003 177.997 175.900 0.157 0.000 1.148 190 Y CA 1.659 59.839 58.100 0.132 0.000 1.125 190 Y CB -0.521 37.922 38.460 -0.027 0.000 0.975 190 Y HN -0.024 nan 8.280 nan 0.000 0.492 191 E N 0.149 120.310 120.200 -0.065 0.000 2.396 191 E HA -0.210 4.140 4.350 0.000 0.000 0.200 191 E C 1.930 178.449 176.600 -0.135 0.000 1.023 191 E CA 1.112 57.423 56.400 -0.148 0.000 0.857 191 E CB -0.149 29.526 29.700 -0.041 0.000 0.775 191 E HN 0.590 nan 8.360 nan 0.000 0.525 192 K N -0.116 120.191 120.400 -0.155 0.000 2.418 192 K HA -0.044 4.276 4.320 0.000 0.000 0.195 192 K C 0.247 176.572 176.600 -0.459 0.000 1.035 192 K CA 0.676 56.778 56.287 -0.308 0.000 1.003 192 K CB 0.252 32.507 32.500 -0.410 0.000 0.793 192 K HN 0.044 nan 8.250 nan 0.000 0.494 193 H N -0.057 118.999 119.070 -0.024 0.000 2.855 193 H HA 0.214 4.770 4.556 0.000 0.000 0.363 193 H C -0.041 175.213 175.328 -0.124 0.000 1.185 193 H CA -0.762 55.216 56.048 -0.117 0.000 1.174 193 H CB 2.242 31.836 29.762 -0.281 0.000 1.857 193 H HN -0.092 nan 8.280 nan 0.000 0.565 194 K N 0.683 121.070 120.400 -0.022 0.000 2.102 194 K HA 0.085 4.405 4.320 0.000 0.000 0.206 194 K C 0.106 176.638 176.600 -0.114 0.000 1.031 194 K CA 0.601 56.859 56.287 -0.047 0.000 0.962 194 K CB 0.172 32.647 32.500 -0.041 0.000 0.811 194 K HN 0.255 nan 8.250 nan 0.000 0.453 195 V N 1.064 120.827 119.914 -0.252 0.000 2.398 195 V HA 0.486 4.606 4.120 0.000 0.000 0.286 195 V C -1.569 174.232 176.094 -0.488 0.000 1.026 195 V CA -0.790 61.338 62.300 -0.287 0.000 0.868 195 V CB 0.761 32.479 31.823 -0.174 0.000 0.982 195 V HN 0.222 nan 8.190 nan 0.000 0.443 196 Y N 4.148 124.214 120.300 -0.389 0.000 2.352 196 Y HA 0.844 5.394 4.550 0.000 0.000 0.339 196 Y C 0.449 176.294 175.900 -0.093 0.000 0.992 196 Y CA -0.031 57.949 58.100 -0.200 0.000 1.100 196 Y CB 2.269 40.588 38.460 -0.235 0.000 1.192 196 Y HN 1.070 nan 8.280 nan 0.000 0.458 197 A N 2.009 124.978 122.820 0.247 0.000 2.437 197 A HA 0.557 4.877 4.320 0.000 0.000 0.293 197 A C -1.105 176.498 177.584 0.033 0.000 1.038 197 A CA -0.821 51.294 52.037 0.130 0.000 0.708 197 A CB 0.157 19.167 19.000 0.016 0.000 1.251 197 A HN 0.968 nan 8.150 nan 0.000 0.409 198 c N 1.925 120.331 118.600 -0.323 0.000 2.307 198 c HA 0.808 5.378 4.570 0.000 0.000 0.340 198 c C -0.133 173.728 174.090 -0.381 0.000 1.275 198 c CA -0.431 55.431 56.329 -0.778 0.000 1.811 198 c CB 0.293 41.904 42.510 -1.498 0.000 2.372 198 c HN 0.918 nan 8.230 nan 0.000 0.531 199 E N 3.437 123.460 120.200 -0.295 0.000 2.165 199 E HA 0.540 4.890 4.350 0.000 0.000 0.266 199 E C -1.188 175.305 176.600 -0.178 0.000 0.889 199 E CA -0.427 55.864 56.400 -0.181 0.000 0.756 199 E CB 1.946 31.580 29.700 -0.110 0.000 1.131 199 E HN 0.864 nan 8.360 nan 0.000 0.411 200 V N 3.596 123.412 119.914 -0.163 0.000 2.513 200 V HA 0.646 4.766 4.120 0.000 0.000 0.299 200 V C -0.880 175.153 176.094 -0.101 0.000 1.035 200 V CA -0.054 62.157 62.300 -0.149 0.000 0.889 200 V CB 1.833 33.545 31.823 -0.184 0.000 0.988 200 V HN 0.737 nan 8.190 nan 0.000 0.440 201 T N 5.256 119.764 114.554 -0.077 0.000 2.856 201 T HA 0.674 5.024 4.350 0.000 0.000 0.283 201 T C -0.902 173.804 174.700 0.010 0.000 1.008 201 T CA -0.350 61.728 62.100 -0.038 0.000 0.997 201 T CB 1.076 69.917 68.868 -0.045 0.000 0.992 201 T HN 1.067 nan 8.240 nan 0.000 0.454 202 H N 1.120 120.133 119.070 -0.095 0.000 3.139 202 H HA 0.165 4.721 4.556 0.000 0.000 0.325 202 H C 0.599 175.906 175.328 -0.035 0.000 1.146 202 H CA -0.482 55.515 56.048 -0.084 0.000 1.351 202 H CB 1.583 31.259 29.762 -0.143 0.000 2.005 202 H HN 0.757 nan 8.280 nan 0.000 0.517 203 Q N 2.798 122.509 119.800 -0.148 0.000 2.165 203 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 203 Q C 1.583 177.710 176.000 0.212 0.000 1.010 203 Q CA 2.805 58.614 55.803 0.010 0.000 0.896 203 Q CB -0.265 28.416 28.738 -0.095 0.000 0.956 203 Q HN 0.859 nan 8.270 nan 0.000 0.413 204 G N 0.567 109.679 108.800 0.519 0.000 2.587 204 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 204 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 204 G C 0.218 175.200 174.900 0.136 0.000 1.240 204 G CA 0.526 45.784 45.100 0.264 0.000 0.794 204 G HN 0.268 nan 8.290 nan 0.000 0.580 205 L N 1.516 122.803 121.223 0.107 0.000 2.667 205 L HA 0.022 4.363 4.340 0.000 0.000 0.278 205 L C 2.086 178.977 176.870 0.035 0.000 1.217 205 L CA 0.781 55.642 54.840 0.035 0.000 0.935 205 L CB 0.760 42.824 42.059 0.009 0.000 1.193 205 L HN 0.262 nan 8.230 nan 0.000 0.493 206 S N 1.519 117.229 115.700 0.017 0.000 2.465 206 S HA -0.036 4.434 4.470 0.000 0.000 0.241 206 S C 0.550 175.152 174.600 0.004 0.000 1.000 206 S CA 1.042 59.250 58.200 0.013 0.000 0.964 206 S CB 0.003 63.206 63.200 0.005 0.000 0.763 206 S HN 0.822 nan 8.310 nan 0.000 0.512 207 S N -0.155 115.543 115.700 -0.003 0.000 2.597 207 S HA 0.426 4.896 4.470 0.000 0.000 0.274 207 S C -3.320 171.266 174.600 -0.023 0.000 1.132 207 S CA -1.384 56.809 58.200 -0.012 0.000 0.835 207 S CB 0.702 63.893 63.200 -0.015 0.000 1.092 207 S HN 0.016 nan 8.310 nan 0.000 0.457 208 P HA 0.107 nan 4.420 nan 0.000 0.253 208 P C -0.834 176.433 177.300 -0.055 0.000 1.170 208 P CA 0.115 63.189 63.100 -0.044 0.000 0.806 208 P CB -0.016 31.658 31.700 -0.043 0.000 0.775 209 V N 5.181 125.052 119.914 -0.071 0.000 2.432 209 V HA 0.141 4.261 4.120 0.000 0.000 0.271 209 V C 0.754 176.790 176.094 -0.097 0.000 1.046 209 V CA 0.390 62.640 62.300 -0.084 0.000 0.945 209 V CB 1.006 32.766 31.823 -0.104 0.000 0.992 209 V HN 0.466 nan 8.190 nan 0.000 0.471 210 T N 5.378 119.881 114.554 -0.084 0.000 2.895 210 T HA 0.548 4.898 4.350 0.000 0.000 0.283 210 T C -0.391 174.261 174.700 -0.081 0.000 1.014 210 T CA -0.673 61.375 62.100 -0.087 0.000 1.037 210 T CB 1.449 70.279 68.868 -0.063 0.000 1.006 210 T HN 0.539 nan 8.240 nan 0.000 0.468 211 K N 2.128 122.477 120.400 -0.084 0.000 2.579 211 K HA 0.538 4.858 4.320 0.000 0.000 0.250 211 K C -0.807 175.807 176.600 0.022 0.000 0.952 211 K CA -0.433 55.827 56.287 -0.044 0.000 0.857 211 K CB 0.888 33.345 32.500 -0.072 0.000 1.123 211 K HN 0.732 nan 8.250 nan 0.000 0.433 212 S N 2.235 117.974 115.700 0.064 0.000 2.709 212 S HA 0.886 5.356 4.470 0.000 0.000 0.302 212 S C -0.756 173.977 174.600 0.223 0.000 1.127 212 S CA -0.872 57.389 58.200 0.103 0.000 0.905 212 S CB 1.050 64.260 63.200 0.018 0.000 1.151 212 S HN 0.526 nan 8.310 nan 0.000 0.510 213 F N -1.330 118.702 119.950 0.136 0.000 2.741 213 F HA 0.783 5.310 4.527 0.000 0.000 0.311 213 F C -2.144 173.763 175.800 0.178 0.000 1.149 213 F CA -1.053 57.027 58.000 0.133 0.000 0.930 213 F CB 0.814 39.897 39.000 0.138 0.000 1.312 213 F HN 0.515 nan 8.300 nan 0.000 0.450 214 N N 1.334 120.220 118.700 0.310 0.000 2.269 214 N HA 0.499 5.239 4.740 0.000 0.000 0.304 214 N C -0.996 174.751 175.510 0.395 0.000 1.072 214 N CA -1.081 52.079 53.050 0.182 0.000 0.802 214 N CB 1.885 40.435 38.487 0.106 0.000 1.348 214 N HN 0.583 nan 8.380 nan 0.000 0.484 215 R N 0.000 120.689 120.500 0.315 0.000 2.786 215 R HA 0.000 4.340 4.340 0.000 0.000 0.208 215 R CA 0.000 56.276 56.100 0.293 0.000 0.921 215 R CB 0.000 30.341 30.300 0.068 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535