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 1kbw_1_A DATA FIRST_RESID 13 DATA SEQUENCE ELPVIDAVTT HAPEVPPAID RDYPAKVRVK METVEKTMKM DDGVEYRYWT DATA SEQUENCE FDGDVPGRMI RVREGDTVEV EFSNNPSSTV PHNVDFHAAT GQGGGAAATF DATA SEQUENCE TAPGRTSTFS FKALQPGLYI YHCAVAPVGM HIANGMYGLI LVEPKEGLPK DATA SEQUENCE VDKEFYIVQG DFYTKGKKGA QGLQPFDMDK AVAEQPEYVV FNGHVGALTG DATA SEQUENCE DNALKAKAGE TVRMYVGNGG PNLVSSFHVI GEIFDKVYVE GGKLINENVQ DATA SEQUENCE STIVPAGGSA IVEFKVDIPG NYTLVDHSIF RAFNKGALGQ LKVEGAENPE DATA SEQUENCE IM 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.582 176.600 -0.029 0.000 1.382 13 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 13 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 14 L N -0.665 120.545 121.223 -0.022 0.000 0.786 14 L HA -0.184 4.193 4.340 0.062 0.000 0.360 14 L C -2.019 174.850 176.870 -0.002 0.000 1.005 14 L CA 0.392 55.227 54.840 -0.007 0.000 1.217 14 L CB -0.551 41.494 42.059 -0.023 0.000 0.052 14 L HN 0.188 nan 8.230 nan 0.000 0.160 15 P HA 0.255 nan 4.420 nan 0.000 0.271 15 P C -0.610 176.701 177.300 0.018 0.000 1.216 15 P CA -0.418 62.707 63.100 0.041 0.000 0.776 15 P CB 0.931 32.711 31.700 0.133 0.000 0.881 16 V N 4.853 124.766 119.914 -0.002 0.000 2.465 16 V HA 0.336 4.493 4.120 0.062 0.000 0.279 16 V C 0.443 176.523 176.094 -0.023 0.000 1.045 16 V CA -0.087 62.199 62.300 -0.024 0.000 0.938 16 V CB 0.645 32.451 31.823 -0.029 0.000 0.986 16 V HN 0.406 nan 8.190 nan 0.000 0.467 17 I N 3.415 123.957 120.570 -0.047 0.000 2.499 17 I HA 0.356 4.563 4.170 0.062 0.000 0.288 17 I C -0.930 175.149 176.117 -0.063 0.000 1.048 17 I CA -0.609 60.660 61.300 -0.052 0.000 1.062 17 I CB 2.232 40.190 38.000 -0.069 0.000 1.238 17 I HN 0.507 nan 8.210 nan 0.000 0.426 18 D N 6.371 126.741 120.400 -0.050 0.000 2.316 18 D HA 0.324 5.001 4.640 0.062 0.000 0.245 18 D C 0.206 176.472 176.300 -0.058 0.000 1.171 18 D CA 0.012 53.982 54.000 -0.050 0.000 0.856 18 D CB 1.790 42.569 40.800 -0.034 0.000 1.090 18 D HN 0.543 nan 8.370 nan 0.000 0.476 19 A N 2.545 125.323 122.820 -0.071 0.000 2.498 19 A HA 0.183 4.540 4.320 0.062 0.000 0.239 19 A C 0.266 177.814 177.584 -0.061 0.000 1.068 19 A CA -0.266 51.724 52.037 -0.077 0.000 0.766 19 A CB 0.529 19.474 19.000 -0.092 0.000 1.003 19 A HN 0.402 nan 8.150 nan 0.000 0.497 20 V N 3.765 123.641 119.914 -0.063 0.000 2.334 20 V HA 0.369 4.526 4.120 0.062 0.000 0.267 20 V C 0.687 176.744 176.094 -0.062 0.000 1.040 20 V CA 0.249 62.518 62.300 -0.052 0.000 0.866 20 V CB 0.798 32.592 31.823 -0.047 0.000 1.019 20 V HN 1.060 nan 8.190 nan 0.000 0.468 21 T N 1.500 116.020 114.554 -0.057 0.000 2.867 21 T HA 0.673 5.060 4.350 0.062 0.000 0.282 21 T C -0.047 174.613 174.700 -0.066 0.000 1.000 21 T CA -0.585 61.476 62.100 -0.066 0.000 1.042 21 T CB 1.594 70.426 68.868 -0.059 0.000 0.973 21 T HN 0.664 nan 8.240 nan 0.000 0.465 22 T N 0.336 114.858 114.554 -0.053 0.000 2.855 22 T HA 0.441 4.828 4.350 0.062 0.000 0.281 22 T C -0.225 174.507 174.700 0.053 0.000 1.007 22 T CA -0.910 61.193 62.100 0.005 0.000 1.009 22 T CB 0.829 69.725 68.868 0.047 0.000 0.983 22 T HN 0.690 nan 8.240 nan 0.000 0.455 23 H N 0.909 120.075 119.070 0.160 0.000 2.679 23 H HA 0.528 5.121 4.556 0.061 0.000 0.369 23 H C 0.611 176.072 175.328 0.221 0.000 1.178 23 H CA 0.067 56.221 56.048 0.177 0.000 1.419 23 H CB 1.119 30.945 29.762 0.108 0.000 1.458 23 H HN 0.997 nan 8.280 nan 0.000 0.605 24 A N 2.958 125.971 122.820 0.321 0.000 2.354 24 A HA 0.474 4.831 4.320 0.062 0.000 0.269 24 A C -1.838 175.828 177.584 0.136 0.000 1.109 24 A CA -0.639 51.493 52.037 0.159 0.000 0.800 24 A CB 0.351 19.170 19.000 -0.302 0.000 1.045 24 A HN 0.758 nan 8.150 nan 0.000 0.489 25 P HA -0.087 nan 4.420 nan 0.000 0.535 25 P C -0.421 177.114 177.300 0.390 0.000 0.638 25 P CA 0.089 63.355 63.100 0.276 0.000 2.509 25 P CB -0.904 30.936 31.700 0.233 0.000 1.141 26 E N 0.580 120.967 120.200 0.312 0.000 2.366 26 E HA 0.420 4.807 4.350 0.062 0.000 0.266 26 E C -0.278 176.438 176.600 0.194 0.000 1.051 26 E CA -0.391 56.146 56.400 0.228 0.000 0.884 26 E CB 1.189 30.988 29.700 0.164 0.000 1.006 26 E HN -0.164 nan 8.360 nan 0.000 0.417 27 V N 3.721 123.679 119.914 0.073 0.000 2.628 27 V HA 0.287 4.444 4.120 0.062 0.000 0.306 27 V C -2.190 173.861 176.094 -0.072 0.000 1.045 27 V CA -2.078 60.197 62.300 -0.042 0.000 0.905 27 V CB 1.610 33.415 31.823 -0.031 0.000 0.997 27 V HN 0.599 nan 8.190 nan 0.000 0.436 28 P HA 0.252 nan 4.420 nan 0.000 0.271 28 P C -2.647 174.596 177.300 -0.095 0.000 1.233 28 P CA -1.032 62.008 63.100 -0.101 0.000 0.789 28 P CB -0.194 31.430 31.700 -0.128 0.000 0.951 29 P HA 0.066 nan 4.420 nan 0.000 0.267 29 P C -0.542 176.711 177.300 -0.077 0.000 1.200 29 P CA 0.239 63.300 63.100 -0.065 0.000 0.772 29 P CB 0.196 31.864 31.700 -0.054 0.000 0.855 30 A N 3.573 126.354 122.820 -0.065 0.000 2.466 30 A HA 0.179 4.536 4.320 0.062 0.000 0.238 30 A C 0.379 177.920 177.584 -0.073 0.000 1.074 30 A CA -0.196 51.802 52.037 -0.065 0.000 0.774 30 A CB -0.378 18.594 19.000 -0.046 0.000 1.015 30 A HN 0.442 nan 8.150 nan 0.000 0.498 31 I N 1.672 122.193 120.570 -0.083 0.000 2.494 31 I HA 0.118 4.325 4.170 0.062 0.000 0.289 31 I C 1.028 177.092 176.117 -0.088 0.000 1.106 31 I CA 1.031 62.272 61.300 -0.099 0.000 1.369 31 I CB -0.467 37.464 38.000 -0.114 0.000 1.410 31 I HN 0.782 nan 8.210 nan 0.000 0.523 32 D N 7.840 128.187 120.400 -0.087 0.000 3.163 32 D HA 0.430 5.107 4.640 0.062 0.000 0.284 32 D C 0.494 176.745 176.300 -0.081 0.000 1.368 32 D CA -0.581 53.380 54.000 -0.065 0.000 0.895 32 D CB 0.163 40.938 40.800 -0.041 0.000 1.061 32 D HN 0.627 nan 8.370 nan 0.000 0.496 33 R N -0.284 120.128 120.500 -0.146 0.000 2.668 33 R HA 0.560 4.937 4.340 0.062 0.000 0.272 33 R C -1.524 174.636 176.300 -0.233 0.000 1.019 33 R CA -0.831 55.119 56.100 -0.249 0.000 0.894 33 R CB 1.459 31.399 30.300 -0.600 0.000 1.228 33 R HN 0.038 nan 8.270 nan 0.000 0.460 34 D N 1.171 121.504 120.400 -0.113 0.000 2.788 34 D HA 0.117 4.794 4.640 0.062 0.000 0.289 34 D C -0.719 175.623 176.300 0.070 0.000 1.340 34 D CA -0.256 53.731 54.000 -0.022 0.000 0.831 34 D CB -0.071 40.755 40.800 0.043 0.000 1.103 34 D HN 0.565 nan 8.370 nan 0.000 0.476 35 Y N -2.713 117.567 120.300 -0.032 0.000 2.562 35 Y HA 0.731 5.319 4.550 0.063 0.000 0.345 35 Y C -3.091 172.782 175.900 -0.046 0.000 1.045 35 Y CA -2.848 55.231 58.100 -0.036 0.000 1.028 35 Y CB 0.322 38.762 38.460 -0.034 0.000 1.297 35 Y HN -0.348 nan 8.280 nan 0.000 0.463 36 P HA 0.529 nan 4.420 nan 0.000 0.272 36 P C -0.978 176.338 177.300 0.027 0.000 1.223 36 P CA 0.065 63.158 63.100 -0.011 0.000 0.784 36 P CB 1.074 32.774 31.700 -0.000 0.000 0.923 37 A N 1.192 123.975 122.820 -0.062 0.000 2.609 37 A HA 0.595 4.952 4.320 0.062 0.000 0.291 37 A C -1.220 176.302 177.584 -0.104 0.000 1.096 37 A CA -0.728 51.282 52.037 -0.045 0.000 0.684 37 A CB 1.257 20.217 19.000 -0.067 0.000 1.282 37 A HN 0.446 nan 8.150 nan 0.000 0.412 38 K N 1.335 121.678 120.400 -0.095 0.000 2.264 38 K HA 0.556 4.913 4.320 0.062 0.000 0.277 38 K C -1.389 175.125 176.600 -0.144 0.000 1.067 38 K CA -0.278 55.926 56.287 -0.138 0.000 0.900 38 K CB 0.795 33.228 32.500 -0.112 0.000 1.124 38 K HN 0.410 nan 8.250 nan 0.000 0.469 39 V N 5.910 125.707 119.914 -0.196 0.000 2.364 39 V HA 0.290 4.448 4.120 0.062 0.000 0.272 39 V C 0.078 176.065 176.094 -0.179 0.000 1.036 39 V CA -0.754 61.439 62.300 -0.179 0.000 0.880 39 V CB 0.861 32.563 31.823 -0.203 0.000 0.991 39 V HN 0.747 nan 8.190 nan 0.000 0.460 40 R N 3.574 123.999 120.500 -0.124 0.000 2.267 40 R HA 0.564 4.941 4.340 0.062 0.000 0.319 40 R C -0.876 175.375 176.300 -0.081 0.000 1.067 40 R CA -0.241 55.799 56.100 -0.099 0.000 0.936 40 R CB 1.252 31.513 30.300 -0.065 0.000 1.006 40 R HN 0.542 nan 8.270 nan 0.000 0.452 41 V N 3.838 123.709 119.914 -0.072 0.000 2.495 41 V HA 0.318 4.476 4.120 0.062 0.000 0.298 41 V C -0.174 175.925 176.094 0.007 0.000 1.031 41 V CA -0.888 61.388 62.300 -0.041 0.000 0.871 41 V CB 1.945 33.739 31.823 -0.048 0.000 0.988 41 V HN 0.656 nan 8.190 nan 0.000 0.432 42 K N 5.147 125.550 120.400 0.005 0.000 2.307 42 K HA 0.736 5.093 4.320 0.062 0.000 0.263 42 K C -0.998 175.609 176.600 0.011 0.000 0.973 42 K CA -0.378 55.920 56.287 0.018 0.000 0.846 42 K CB 1.741 34.244 32.500 0.005 0.000 1.100 42 K HN 0.585 nan 8.250 nan 0.000 0.438 43 M N 2.097 121.702 119.600 0.008 0.000 2.464 43 M HA 0.299 4.816 4.480 0.062 0.000 0.308 43 M C -0.928 175.257 176.300 -0.192 0.000 1.127 43 M CA -0.639 54.635 55.300 -0.044 0.000 0.913 43 M CB 2.535 35.139 32.600 0.007 0.000 1.689 43 M HN 0.560 nan 8.290 nan 0.000 0.445 44 E N 1.786 121.900 120.200 -0.144 0.000 2.248 44 E HA 0.492 4.879 4.350 0.062 0.000 0.267 44 E C -1.254 175.245 176.600 -0.169 0.000 0.877 44 E CA -0.584 55.692 56.400 -0.207 0.000 0.759 44 E CB 2.001 31.644 29.700 -0.094 0.000 1.182 44 E HN 0.691 nan 8.360 nan 0.000 0.418 45 T N 0.657 115.044 114.554 -0.279 0.000 2.749 45 T HA 0.513 4.900 4.350 0.062 0.000 0.287 45 T C -0.501 174.076 174.700 -0.205 0.000 0.970 45 T CA -0.767 61.169 62.100 -0.274 0.000 0.980 45 T CB 1.254 69.882 68.868 -0.401 0.000 0.924 45 T HN 0.227 nan 8.240 nan 0.000 0.456 46 V N 2.508 122.324 119.914 -0.164 0.000 2.709 46 V HA 0.554 4.712 4.120 0.062 0.000 0.308 46 V C -1.008 175.051 176.094 -0.059 0.000 1.062 46 V CA -0.821 61.425 62.300 -0.091 0.000 0.901 46 V CB 1.962 33.764 31.823 -0.035 0.000 1.003 46 V HN 1.019 nan 8.190 nan 0.000 0.425 47 E N 5.536 125.719 120.200 -0.029 0.000 2.197 47 E HA 0.635 5.023 4.350 0.062 0.000 0.281 47 E C -0.995 175.670 176.600 0.107 0.000 0.995 47 E CA -0.601 55.848 56.400 0.081 0.000 0.808 47 E CB 1.481 31.197 29.700 0.026 0.000 1.093 47 E HN 0.758 nan 8.360 nan 0.000 0.394 48 K N 0.168 120.669 120.400 0.169 0.000 2.568 48 K HA 0.427 4.784 4.320 0.062 0.000 0.273 48 K C -1.145 175.567 176.600 0.187 0.000 0.951 48 K CA -0.910 55.457 56.287 0.133 0.000 0.854 48 K CB 1.454 34.005 32.500 0.086 0.000 1.424 48 K HN 0.130 nan 8.250 nan 0.000 0.427 49 T N 2.993 117.628 114.554 0.134 0.000 2.817 49 T HA 0.474 4.861 4.350 0.062 0.000 0.293 49 T C -0.242 174.560 174.700 0.170 0.000 0.964 49 T CA -0.365 61.825 62.100 0.149 0.000 1.085 49 T CB 0.212 69.124 68.868 0.075 0.000 0.921 49 T HN 0.466 nan 8.240 nan 0.000 0.502 50 M N 1.595 121.371 119.600 0.292 0.000 2.779 50 M HA 0.459 4.976 4.480 0.062 0.000 0.277 50 M C -0.435 176.014 176.300 0.247 0.000 1.284 50 M CA -1.083 54.340 55.300 0.205 0.000 0.801 50 M CB 2.320 34.987 32.600 0.111 0.000 1.712 50 M HN 0.297 nan 8.290 nan 0.000 0.453 51 K N 1.097 121.556 120.400 0.099 0.000 2.276 51 K HA 0.220 4.577 4.320 0.062 0.000 0.285 51 K C 0.383 177.074 176.600 0.152 0.000 1.062 51 K CA -0.200 56.128 56.287 0.068 0.000 0.918 51 K CB 1.036 33.516 32.500 -0.033 0.000 1.055 51 K HN 0.587 nan 8.250 nan 0.000 0.477 52 M N 2.787 122.435 119.600 0.079 0.000 2.325 52 M HA 0.121 4.639 4.480 0.062 0.000 0.265 52 M C -0.303 175.904 176.300 -0.154 0.000 1.094 52 M CA 1.429 56.674 55.300 -0.092 0.000 1.161 52 M CB 0.162 32.468 32.600 -0.491 0.000 1.358 52 M HN 0.667 nan 8.290 nan 0.000 0.446 53 D N -1.200 119.140 120.400 -0.100 0.000 2.677 53 D HA 0.165 4.842 4.640 0.062 0.000 0.298 53 D C -1.662 174.643 176.300 0.008 0.000 1.250 53 D CA -0.483 53.508 54.000 -0.015 0.000 0.888 53 D CB 0.901 41.746 40.800 0.074 0.000 1.397 53 D HN 0.065 nan 8.370 nan 0.000 0.461 54 D N -0.269 120.147 120.400 0.026 0.000 2.472 54 D HA 0.308 4.985 4.640 0.062 0.000 0.248 54 D C 1.082 177.399 176.300 0.027 0.000 1.174 54 D CA 1.778 55.790 54.000 0.020 0.000 0.883 54 D CB 0.401 41.214 40.800 0.023 0.000 1.149 54 D HN 0.652 nan 8.370 nan 0.000 0.488 55 G N 2.664 111.475 108.800 0.018 0.000 2.175 55 G HA2 -0.244 3.753 3.960 0.062 0.000 0.265 55 G HA3 -0.244 3.753 3.960 0.062 0.000 0.265 55 G C 0.251 175.169 174.900 0.030 0.000 0.979 55 G CA 0.502 45.616 45.100 0.023 0.000 0.663 55 G HN 0.537 nan 8.290 nan 0.000 0.533 56 V N 0.988 120.919 119.914 0.027 0.000 2.409 56 V HA 0.537 4.695 4.120 0.062 0.000 0.291 56 V C 0.078 176.179 176.094 0.012 0.000 1.020 56 V CA -0.833 61.482 62.300 0.024 0.000 0.848 56 V CB 1.624 33.461 31.823 0.023 0.000 0.990 56 V HN 0.390 nan 8.190 nan 0.000 0.430 57 E N 3.391 123.612 120.200 0.035 0.000 2.212 57 E HA 0.634 5.021 4.350 0.062 0.000 0.270 57 E C -1.690 174.960 176.600 0.083 0.000 0.956 57 E CA -0.770 55.669 56.400 0.064 0.000 0.825 57 E CB 2.922 32.652 29.700 0.051 0.000 1.167 57 E HN 0.613 nan 8.360 nan 0.000 0.400 58 Y N 0.488 120.736 120.300 -0.088 0.000 2.534 58 Y HA 0.356 4.944 4.550 0.064 0.000 0.345 58 Y C -1.065 174.722 175.900 -0.188 0.000 1.031 58 Y CA -1.183 56.759 58.100 -0.263 0.000 1.022 58 Y CB 1.698 39.764 38.460 -0.657 0.000 1.292 58 Y HN 0.361 nan 8.280 nan 0.000 0.459 59 R N 4.286 124.350 120.500 -0.726 0.000 2.593 59 R HA 0.309 4.687 4.340 0.062 0.000 0.282 59 R C -2.008 174.071 176.300 -0.369 0.000 1.300 59 R CA -0.202 55.679 56.100 -0.365 0.000 1.221 59 R CB -0.934 29.184 30.300 -0.304 0.000 1.157 59 R HN 0.539 nan 8.270 nan 0.000 0.555 60 Y N 2.169 122.493 120.300 0.040 0.000 2.336 60 Y HA 0.223 4.809 4.550 0.060 0.000 0.331 60 Y C 0.049 176.089 175.900 0.233 0.000 1.211 60 Y CA 0.031 58.226 58.100 0.159 0.000 1.346 60 Y CB 0.693 39.263 38.460 0.184 0.000 1.271 60 Y HN 0.350 nan 8.280 nan 0.000 0.538 61 W N 2.748 124.106 121.300 0.097 0.000 2.361 61 W HA 0.451 5.148 4.660 0.062 0.000 0.314 61 W C -0.215 176.201 176.519 -0.172 0.000 1.041 61 W CA -1.474 55.814 57.345 -0.095 0.000 1.241 61 W CB 1.186 30.556 29.460 -0.149 0.000 1.279 61 W HN 0.489 nan 8.180 nan 0.000 0.436 62 T N -0.536 114.003 114.554 -0.024 0.000 2.926 62 T HA 0.735 5.122 4.350 0.062 0.000 0.289 62 T C -1.133 173.434 174.700 -0.221 0.000 1.054 62 T CA -0.636 61.403 62.100 -0.102 0.000 1.015 62 T CB 1.782 70.663 68.868 0.022 0.000 1.167 62 T HN -0.058 nan 8.240 nan 0.000 0.526 63 F N 1.831 121.808 119.950 0.046 0.000 2.332 63 F HA 0.378 4.941 4.527 0.060 0.000 0.368 63 F C 0.587 176.441 175.800 0.091 0.000 1.110 63 F CA -0.912 57.129 58.000 0.069 0.000 1.087 63 F CB 0.203 39.332 39.000 0.214 0.000 1.235 63 F HN 0.772 nan 8.300 nan 0.000 0.470 64 D N 2.388 122.918 120.400 0.218 0.000 2.907 64 D HA -0.188 4.490 4.640 0.062 0.000 0.226 64 D C 1.285 177.735 176.300 0.250 0.000 1.141 64 D CA 1.158 55.280 54.000 0.203 0.000 0.779 64 D CB -1.145 39.770 40.800 0.192 0.000 1.095 64 D HN 0.999 nan 8.370 nan 0.000 0.430 65 G N -0.488 108.394 108.800 0.138 0.000 2.194 65 G HA2 -0.256 3.742 3.960 0.062 0.000 0.236 65 G HA3 -0.256 3.742 3.960 0.062 0.000 0.236 65 G C -0.020 174.894 174.900 0.023 0.000 0.987 65 G CA 0.616 45.757 45.100 0.068 0.000 0.635 65 G HN 0.580 nan 8.290 nan 0.000 0.520 66 D N -1.697 118.751 120.400 0.080 0.000 2.779 66 D HA 0.569 5.247 4.640 0.062 0.000 0.331 66 D C -0.897 175.411 176.300 0.014 0.000 1.331 66 D CA 0.014 54.017 54.000 0.005 0.000 0.866 66 D CB 1.614 42.413 40.800 -0.002 0.000 1.409 66 D HN 0.433 nan 8.370 nan 0.000 0.486 67 V N 2.648 122.513 119.914 -0.083 0.000 2.487 67 V HA 0.496 4.653 4.120 0.062 0.000 0.298 67 V C -1.943 174.114 176.094 -0.062 0.000 1.028 67 V CA -1.203 61.031 62.300 -0.109 0.000 0.860 67 V CB 1.685 33.400 31.823 -0.180 0.000 0.991 67 V HN 0.400 nan 8.190 nan 0.000 0.427 68 P HA 0.301 nan 4.420 nan 0.000 0.293 68 P C 0.254 177.638 177.300 0.140 0.000 1.304 68 P CA -0.082 63.018 63.100 0.001 0.000 0.767 68 P CB 1.038 32.745 31.700 0.012 0.000 1.247 69 G N -0.121 108.833 108.800 0.257 0.000 2.611 69 G HA2 0.195 4.192 3.960 0.062 0.000 0.273 69 G HA3 0.195 4.192 3.960 0.062 0.000 0.273 69 G C -0.176 174.962 174.900 0.397 0.000 1.305 69 G CA -0.690 44.652 45.100 0.403 0.000 1.010 69 G HN 0.389 nan 8.290 nan 0.000 0.509 70 R N -0.623 120.042 120.500 0.275 0.000 2.491 70 R HA 0.177 4.555 4.340 0.062 0.000 0.283 70 R C 0.594 177.019 176.300 0.208 0.000 1.072 70 R CA -0.194 55.993 56.100 0.146 0.000 1.048 70 R CB 0.795 31.042 30.300 -0.088 0.000 0.983 70 R HN 0.533 nan 8.270 nan 0.000 0.450 71 M N 3.667 123.282 119.600 0.024 0.000 2.228 71 M HA 0.215 4.733 4.480 0.062 0.000 0.351 71 M C -0.911 175.308 176.300 -0.136 0.000 1.233 71 M CA 0.323 55.440 55.300 -0.305 0.000 1.129 71 M CB 0.538 32.575 32.600 -0.938 0.000 1.604 71 M HN 0.489 nan 8.290 nan 0.000 0.457 72 I N 4.576 125.108 120.570 -0.064 0.000 2.441 72 I HA 0.466 4.674 4.170 0.062 0.000 0.295 72 I C -0.338 175.712 176.117 -0.113 0.000 0.994 72 I CA -0.615 60.652 61.300 -0.056 0.000 1.144 72 I CB 1.822 39.832 38.000 0.017 0.000 1.314 72 I HN 0.671 nan 8.210 nan 0.000 0.445 73 R N 6.211 126.630 120.500 -0.135 0.000 2.451 73 R HA 0.717 5.094 4.340 0.062 0.000 0.307 73 R C -1.309 174.911 176.300 -0.133 0.000 0.965 73 R CA -0.465 55.541 56.100 -0.157 0.000 0.865 73 R CB 1.527 31.712 30.300 -0.192 0.000 1.174 73 R HN 0.588 nan 8.270 nan 0.000 0.455 74 V N 0.454 120.297 119.914 -0.119 0.000 3.156 74 V HA 0.699 4.857 4.120 0.062 0.000 0.311 74 V C -0.899 175.129 176.094 -0.111 0.000 1.208 74 V CA -1.278 60.944 62.300 -0.131 0.000 1.063 74 V CB 1.884 33.611 31.823 -0.160 0.000 1.098 74 V HN 0.760 nan 8.190 nan 0.000 0.452 75 R N 0.449 120.874 120.500 -0.124 0.000 2.589 75 R HA 0.414 4.792 4.340 0.062 0.000 0.293 75 R C 0.009 176.259 176.300 -0.084 0.000 0.963 75 R CA -0.500 55.538 56.100 -0.102 0.000 0.905 75 R CB 1.526 31.747 30.300 -0.131 0.000 1.144 75 R HN 1.026 nan 8.270 nan 0.000 0.459 76 E N 2.203 122.376 120.200 -0.045 0.000 2.558 76 E HA -0.041 4.347 4.350 0.062 0.000 0.255 76 E C 0.251 176.822 176.600 -0.048 0.000 0.968 76 E CA 1.532 57.917 56.400 -0.026 0.000 0.939 76 E CB 0.209 29.910 29.700 0.003 0.000 0.921 76 E HN 0.877 nan 8.360 nan 0.000 0.477 77 G N 4.075 112.840 108.800 -0.058 0.000 2.213 77 G HA2 -0.207 3.790 3.960 0.062 0.000 0.226 77 G HA3 -0.207 3.790 3.960 0.062 0.000 0.226 77 G C -0.104 174.734 174.900 -0.102 0.000 0.992 77 G CA 0.072 45.133 45.100 -0.065 0.000 0.632 77 G HN 0.643 nan 8.290 nan 0.000 0.511 78 D N 1.066 121.383 120.400 -0.139 0.000 2.357 78 D HA 0.518 5.195 4.640 0.062 0.000 0.242 78 D C 0.407 176.548 176.300 -0.264 0.000 1.153 78 D CA 0.701 54.588 54.000 -0.188 0.000 0.918 78 D CB 0.893 41.565 40.800 -0.213 0.000 1.181 78 D HN 0.057 nan 8.370 nan 0.000 0.435 79 T N 0.795 115.180 114.554 -0.281 0.000 2.758 79 T HA 0.370 4.757 4.350 0.062 0.000 0.285 79 T C -0.244 174.163 174.700 -0.488 0.000 0.981 79 T CA -0.593 61.285 62.100 -0.371 0.000 0.965 79 T CB 0.935 69.649 68.868 -0.257 0.000 0.927 79 T HN -0.041 nan 8.240 nan 0.000 0.448 80 V N 4.282 123.707 119.914 -0.814 0.000 2.333 80 V HA 0.335 4.492 4.120 0.062 0.000 0.274 80 V C 0.362 176.029 176.094 -0.713 0.000 1.028 80 V CA -0.724 61.073 62.300 -0.839 0.000 0.851 80 V CB 1.102 32.133 31.823 -1.319 0.000 1.000 80 V HN 0.836 nan 8.190 nan 0.000 0.456 81 E N 4.594 124.541 120.200 -0.422 0.000 2.109 81 E HA 0.490 4.877 4.350 0.062 0.000 0.278 81 E C -1.330 175.163 176.600 -0.178 0.000 0.954 81 E CA -0.450 55.769 56.400 -0.301 0.000 0.779 81 E CB 1.621 31.206 29.700 -0.190 0.000 1.093 81 E HN 0.493 nan 8.360 nan 0.000 0.401 82 V N 4.920 124.774 119.914 -0.101 0.000 2.398 82 V HA 0.200 4.357 4.120 0.062 0.000 0.286 82 V C -0.043 176.184 176.094 0.221 0.000 1.026 82 V CA -0.586 61.788 62.300 0.123 0.000 0.868 82 V CB 1.422 33.459 31.823 0.357 0.000 0.982 82 V HN 0.727 nan 8.190 nan 0.000 0.443 83 E N 4.398 124.703 120.200 0.176 0.000 2.035 83 E HA 0.317 4.704 4.350 0.062 0.000 0.271 83 E C -1.548 175.188 176.600 0.225 0.000 0.953 83 E CA -0.550 55.953 56.400 0.173 0.000 0.777 83 E CB 0.728 30.480 29.700 0.087 0.000 1.104 83 E HN 0.553 nan 8.360 nan 0.000 0.408 84 F N 3.358 123.382 119.950 0.124 0.000 2.385 84 F HA 0.323 4.887 4.527 0.061 0.000 0.360 84 F C -0.676 175.174 175.800 0.083 0.000 1.122 84 F CA -0.306 57.764 58.000 0.117 0.000 1.090 84 F CB 1.220 40.303 39.000 0.139 0.000 1.150 84 F HN 0.193 nan 8.300 nan 0.000 0.472 85 S N 4.817 120.355 115.700 -0.271 0.000 2.473 85 S HA 0.280 4.787 4.470 0.062 0.000 0.307 85 S C -0.875 173.571 174.600 -0.258 0.000 1.094 85 S CA -0.794 57.310 58.200 -0.160 0.000 1.070 85 S CB 1.126 64.272 63.200 -0.091 0.000 1.019 85 S HN 0.599 nan 8.310 nan 0.000 0.480 86 N N 2.677 121.313 118.700 -0.107 0.000 2.457 86 N HA 0.163 4.941 4.740 0.062 0.000 0.250 86 N C -0.376 175.099 175.510 -0.058 0.000 0.982 86 N CA -0.478 52.526 53.050 -0.077 0.000 0.941 86 N CB 0.292 38.783 38.487 0.005 0.000 1.120 86 N HN 0.673 nan 8.380 nan 0.000 0.505 87 N N 3.712 122.370 118.700 -0.070 0.000 2.294 87 N HA -0.042 4.735 4.740 0.062 0.000 0.248 87 N C -1.567 173.920 175.510 -0.039 0.000 1.242 87 N CA -0.797 52.223 53.050 -0.050 0.000 0.848 87 N CB 0.845 39.303 38.487 -0.049 0.000 1.084 87 N HN 0.417 nan 8.380 nan 0.000 0.457 88 P HA -0.166 nan 4.420 nan 0.000 0.218 88 P C 0.604 177.887 177.300 -0.028 0.000 1.146 88 P CA 1.244 64.329 63.100 -0.025 0.000 0.813 88 P CB 0.099 31.789 31.700 -0.016 0.000 0.778 89 S N -2.952 112.731 115.700 -0.028 0.000 2.558 89 S HA 0.103 4.610 4.470 0.062 0.000 0.217 89 S C 0.975 175.550 174.600 -0.042 0.000 0.975 89 S CA -0.208 57.976 58.200 -0.027 0.000 0.912 89 S CB -0.836 62.354 63.200 -0.016 0.000 0.776 89 S HN -0.072 nan 8.310 nan 0.000 0.526 90 S N 2.623 118.288 115.700 -0.058 0.000 2.568 90 S HA 0.229 4.736 4.470 0.062 0.000 0.282 90 S C 1.394 175.920 174.600 -0.124 0.000 1.338 90 S CA 0.285 58.427 58.200 -0.097 0.000 1.045 90 S CB 1.036 64.190 63.200 -0.077 0.000 0.873 90 S HN 0.709 nan 8.310 nan 0.000 0.516 91 T N -1.842 112.605 114.554 -0.179 0.000 3.040 91 T HA 0.324 4.711 4.350 0.062 0.000 0.250 91 T C 0.367 174.935 174.700 -0.221 0.000 1.058 91 T CA 0.134 62.142 62.100 -0.152 0.000 0.988 91 T CB -0.502 68.312 68.868 -0.090 0.000 0.993 91 T HN 0.549 nan 8.240 nan 0.000 0.519 92 V N -3.308 116.374 119.914 -0.387 0.000 3.188 92 V HA 0.766 4.923 4.120 0.062 0.000 0.305 92 V C -3.390 172.346 176.094 -0.596 0.000 1.232 92 V CA -3.120 58.914 62.300 -0.443 0.000 1.043 92 V CB 1.665 33.164 31.823 -0.540 0.000 1.068 92 V HN -0.195 nan 8.190 nan 0.000 0.439 93 P HA 0.482 nan 4.420 nan 0.000 0.274 93 P C -1.128 175.701 177.300 -0.785 0.000 1.246 93 P CA 0.181 62.898 63.100 -0.638 0.000 0.795 93 P CB 0.257 31.452 31.700 -0.840 0.000 1.006 94 H N 0.560 119.436 119.070 -0.322 0.000 3.012 94 H HA 0.435 5.028 4.556 0.062 0.000 0.367 94 H C -0.200 175.095 175.328 -0.054 0.000 1.211 94 H CA -0.339 55.646 56.048 -0.105 0.000 1.139 94 H CB 2.147 31.934 29.762 0.042 0.000 1.838 94 H HN 0.538 nan 8.280 nan 0.000 0.550 95 N N -0.133 118.616 118.700 0.081 0.000 3.439 95 N HA 0.479 5.256 4.740 0.062 0.000 0.313 95 N C -1.595 173.768 175.510 -0.246 0.000 1.598 95 N CA -0.733 52.127 53.050 -0.318 0.000 0.830 95 N CB 1.895 40.240 38.487 -0.237 0.000 1.849 95 N HN 0.330 nan 8.380 nan 0.000 0.598 96 V N -0.416 119.198 119.914 -0.500 0.000 2.777 96 V HA 0.488 4.645 4.120 0.062 0.000 0.306 96 V C -1.925 173.888 176.094 -0.468 0.000 1.112 96 V CA -0.600 61.460 62.300 -0.400 0.000 0.917 96 V CB 1.710 33.141 31.823 -0.653 0.000 1.018 96 V HN 0.931 nan 8.190 nan 0.000 0.426 97 D N 5.838 125.967 120.400 -0.452 0.000 2.414 97 D HA 0.398 5.076 4.640 0.062 0.000 0.232 97 D C -1.112 174.944 176.300 -0.406 0.000 1.070 97 D CA -0.162 53.614 54.000 -0.373 0.000 0.839 97 D CB 0.881 41.458 40.800 -0.372 0.000 1.079 97 D HN 0.292 nan 8.370 nan 0.000 0.521 98 F N 2.601 122.437 119.950 -0.191 0.000 2.405 98 F HA 0.267 4.830 4.527 0.061 0.000 0.355 98 F C 1.827 177.594 175.800 -0.054 0.000 1.121 98 F CA -0.544 57.366 58.000 -0.150 0.000 1.112 98 F CB 1.181 39.943 39.000 -0.397 0.000 1.126 98 F HN 0.507 nan 8.300 nan 0.000 0.481 99 H N 1.805 120.936 119.070 0.103 0.000 2.561 99 H HA -0.037 4.553 4.556 0.057 0.000 0.278 99 H C 1.712 176.927 175.328 -0.189 0.000 1.014 99 H CA 0.474 56.566 56.048 0.073 0.000 1.211 99 H CB 0.475 30.400 29.762 0.272 0.000 1.365 99 H HN 0.757 nan 8.280 nan 0.000 0.594 100 A N 0.860 123.571 122.820 -0.182 0.000 2.178 100 A HA 0.350 4.707 4.320 0.062 0.000 0.211 100 A C 1.283 178.646 177.584 -0.368 0.000 1.157 100 A CA 0.306 51.947 52.037 -0.662 0.000 0.780 100 A CB 0.164 19.002 19.000 -0.271 0.000 0.828 100 A HN 0.275 nan 8.150 nan 0.000 0.476 101 A N -0.126 122.459 122.820 -0.392 0.000 2.306 101 A HA 0.579 4.937 4.320 0.062 0.000 0.314 101 A C -0.012 177.469 177.584 -0.170 0.000 1.164 101 A CA -0.166 51.607 52.037 -0.440 0.000 0.822 101 A CB 0.222 18.642 19.000 -0.966 0.000 1.130 101 A HN 0.133 nan 8.150 nan 0.000 0.496 102 T N 1.505 116.021 114.554 -0.063 0.000 2.743 102 T HA 0.678 5.065 4.350 0.062 0.000 0.292 102 T C 0.314 175.017 174.700 0.005 0.000 0.972 102 T CA 0.624 62.709 62.100 -0.025 0.000 0.967 102 T CB 0.863 69.729 68.868 -0.004 0.000 0.926 102 T HN 1.889 nan 8.240 nan 0.000 0.459 103 G N 2.197 110.996 108.800 -0.001 0.000 2.351 103 G HA2 0.221 4.218 3.960 0.062 0.000 0.353 103 G HA3 0.221 4.218 3.960 0.062 0.000 0.353 103 G C -0.999 173.905 174.900 0.006 0.000 1.358 103 G CA -1.245 43.865 45.100 0.017 0.000 0.995 103 G HN 0.604 nan 8.290 nan 0.000 0.611 104 Q N 0.255 120.059 119.800 0.006 0.000 3.359 104 Q HA 0.338 4.715 4.340 0.062 0.000 0.378 104 Q C 1.692 177.673 176.000 -0.031 0.000 1.043 104 Q CA 2.568 58.364 55.803 -0.012 0.000 1.248 104 Q CB -0.527 28.203 28.738 -0.014 0.000 0.987 104 Q HN 2.560 nan 8.270 nan 0.000 0.436 105 G N 3.259 112.041 108.800 -0.030 0.000 2.309 105 G HA2 -0.256 3.741 3.960 0.062 0.000 0.286 105 G HA3 -0.256 3.741 3.960 0.062 0.000 0.286 105 G C 0.892 175.759 174.900 -0.054 0.000 1.002 105 G CA 0.828 45.906 45.100 -0.037 0.000 0.786 105 G HN 1.955 nan 8.290 nan 0.000 0.511 106 G N -1.690 107.085 108.800 -0.042 0.000 2.203 106 G HA2 0.222 4.220 3.960 0.062 0.000 0.263 106 G HA3 0.222 4.220 3.960 0.062 0.000 0.263 106 G C 1.832 176.711 174.900 -0.035 0.000 1.012 106 G CA 0.900 45.974 45.100 -0.045 0.000 0.749 106 G HN 2.601 nan 8.290 nan 0.000 0.512 107 G N -2.007 106.736 108.800 -0.094 0.000 2.201 107 G HA2 0.157 4.155 3.960 0.062 0.000 0.212 107 G HA3 0.157 4.155 3.960 0.062 0.000 0.212 107 G C 1.586 176.189 174.900 -0.494 0.000 0.994 107 G CA 1.144 46.025 45.100 -0.366 0.000 0.644 107 G HN 1.937 nan 8.290 nan 0.000 0.508 108 A N 0.743 123.399 122.820 -0.273 0.000 1.883 108 A HA 0.303 4.660 4.320 0.062 0.000 0.217 108 A C 2.839 180.321 177.584 -0.170 0.000 1.186 108 A CA 3.168 55.075 52.037 -0.217 0.000 0.624 108 A CB -0.950 17.985 19.000 -0.108 0.000 0.822 108 A HN 1.815 nan 8.150 nan 0.000 0.444 109 A N -0.321 122.410 122.820 -0.149 0.000 1.877 109 A HA 0.183 4.540 4.320 0.062 0.000 0.216 109 A C 2.475 179.985 177.584 -0.123 0.000 1.186 109 A CA 2.095 54.066 52.037 -0.110 0.000 0.620 109 A CB -1.026 17.918 19.000 -0.093 0.000 0.822 109 A HN 1.159 nan 8.150 nan 0.000 0.443 110 A N -0.617 122.067 122.820 -0.227 0.000 2.121 110 A HA 0.042 4.399 4.320 0.062 0.000 0.218 110 A C 1.996 179.406 177.584 -0.290 0.000 1.154 110 A CA 1.998 53.894 52.037 -0.235 0.000 0.679 110 A CB -0.835 17.998 19.000 -0.278 0.000 0.795 110 A HN 0.786 nan 8.150 nan 0.000 0.458 111 T N -4.509 109.796 114.554 -0.415 0.000 3.134 111 T HA 0.303 4.690 4.350 0.062 0.000 0.260 111 T C 0.127 174.672 174.700 -0.258 0.000 1.027 111 T CA -0.507 61.337 62.100 -0.426 0.000 0.913 111 T CB -0.663 67.713 68.868 -0.819 0.000 1.046 111 T HN 0.158 nan 8.240 nan 0.000 0.553 112 F N 3.852 123.674 119.950 -0.214 0.000 2.538 112 F HA 0.352 4.916 4.527 0.061 0.000 0.382 112 F C -0.268 175.520 175.800 -0.020 0.000 1.069 112 F CA 0.333 58.264 58.000 -0.115 0.000 1.138 112 F CB 0.054 38.994 39.000 -0.100 0.000 1.068 112 F HN 0.034 nan 8.300 nan 0.000 0.556 113 T N 6.722 121.100 114.554 -0.293 0.000 2.847 113 T HA 0.650 5.038 4.350 0.062 0.000 0.291 113 T C -0.024 174.545 174.700 -0.218 0.000 0.998 113 T CA -0.547 61.503 62.100 -0.084 0.000 0.967 113 T CB 1.131 70.128 68.868 0.214 0.000 0.954 113 T HN 0.753 nan 8.240 nan 0.000 0.441 114 A N 4.909 127.638 122.820 -0.151 0.000 2.346 114 A HA 0.634 4.991 4.320 0.062 0.000 0.252 114 A C -2.393 175.141 177.584 -0.083 0.000 1.089 114 A CA -1.428 50.526 52.037 -0.138 0.000 0.797 114 A CB -0.380 18.600 19.000 -0.034 0.000 1.047 114 A HN 0.484 nan 8.150 nan 0.000 0.494 115 P HA 0.240 nan 4.420 nan 0.000 0.266 115 P C 0.949 178.229 177.300 -0.033 0.000 1.195 115 P CA 1.882 64.945 63.100 -0.062 0.000 0.768 115 P CB 0.522 32.178 31.700 -0.074 0.000 0.838 116 G N 0.949 109.734 108.800 -0.025 0.000 2.168 116 G HA2 -0.281 3.716 3.960 0.062 0.000 0.263 116 G HA3 -0.281 3.716 3.960 0.062 0.000 0.263 116 G C 0.335 175.234 174.900 -0.001 0.000 0.977 116 G CA 0.061 45.153 45.100 -0.013 0.000 0.659 116 G HN 0.738 nan 8.290 nan 0.000 0.533 117 R N -0.144 120.359 120.500 0.005 0.000 2.828 117 R HA 0.702 5.079 4.340 0.062 0.000 0.264 117 R C -1.056 175.270 176.300 0.044 0.000 1.022 117 R CA -0.105 56.011 56.100 0.027 0.000 1.021 117 R CB 1.349 31.670 30.300 0.034 0.000 1.163 117 R HN 0.085 nan 8.270 nan 0.000 0.494 118 T N 1.113 115.705 114.554 0.064 0.000 2.848 118 T HA 0.380 4.767 4.350 0.062 0.000 0.285 118 T C -1.076 173.702 174.700 0.130 0.000 0.995 118 T CA -0.464 61.691 62.100 0.092 0.000 0.970 118 T CB 1.731 70.638 68.868 0.066 0.000 0.976 118 T HN 0.500 nan 8.240 nan 0.000 0.441 119 S N 1.532 117.354 115.700 0.202 0.000 2.578 119 S HA 0.844 5.351 4.470 0.062 0.000 0.301 119 S C -0.370 174.370 174.600 0.233 0.000 1.091 119 S CA -0.735 57.584 58.200 0.198 0.000 1.032 119 S CB 1.790 65.104 63.200 0.190 0.000 1.064 119 S HN 0.694 nan 8.310 nan 0.000 0.508 120 T N 2.571 117.251 114.554 0.211 0.000 2.912 120 T HA 0.737 5.125 4.350 0.062 0.000 0.299 120 T C -1.203 173.690 174.700 0.322 0.000 1.052 120 T CA -0.543 61.699 62.100 0.237 0.000 0.996 120 T CB 0.833 69.787 68.868 0.144 0.000 1.070 120 T HN 0.606 nan 8.240 nan 0.000 0.465 121 F N 0.374 120.366 119.950 0.072 0.000 2.770 121 F HA 0.720 5.283 4.527 0.061 0.000 0.313 121 F C -1.417 174.415 175.800 0.054 0.000 1.154 121 F CA -0.916 57.120 58.000 0.061 0.000 0.923 121 F CB 0.942 39.984 39.000 0.071 0.000 1.301 121 F HN 0.620 nan 8.300 nan 0.000 0.449 122 S N 2.056 117.388 115.700 -0.613 0.000 2.569 122 S HA 0.907 5.414 4.470 0.062 0.000 0.280 122 S C -1.343 172.912 174.600 -0.575 0.000 1.111 122 S CA -0.602 57.169 58.200 -0.714 0.000 0.887 122 S CB 2.120 65.098 63.200 -0.370 0.000 1.095 122 S HN 1.519 nan 8.310 nan 0.000 0.476 123 F N -0.837 118.725 119.950 -0.645 0.000 2.631 123 F HA 0.746 5.310 4.527 0.063 0.000 0.308 123 F C -0.919 174.704 175.800 -0.294 0.000 1.097 123 F CA -1.110 56.659 58.000 -0.385 0.000 0.952 123 F CB 1.592 40.390 39.000 -0.336 0.000 1.307 123 F HN 0.736 nan 8.300 nan 0.000 0.450 124 K N 2.301 122.640 120.400 -0.102 0.000 2.211 124 K HA 0.716 5.073 4.320 0.062 0.000 0.275 124 K C -0.454 176.119 176.600 -0.045 0.000 1.024 124 K CA -0.712 55.471 56.287 -0.173 0.000 0.887 124 K CB 1.432 33.879 32.500 -0.088 0.000 1.084 124 K HN 0.950 nan 8.250 nan 0.000 0.463 125 A N 6.381 129.104 122.820 -0.161 0.000 2.797 125 A HA 0.148 4.505 4.320 0.062 0.000 0.296 125 A C 0.900 178.471 177.584 -0.022 0.000 1.580 125 A CA -0.204 51.814 52.037 -0.032 0.000 1.277 125 A CB -0.538 18.404 19.000 -0.096 0.000 1.101 125 A HN 0.948 nan 8.150 nan 0.000 0.562 126 L N 0.293 121.518 121.223 0.003 0.000 2.141 126 L HA -0.098 4.280 4.340 0.062 0.000 0.209 126 L C 1.128 178.010 176.870 0.021 0.000 1.094 126 L CA 1.086 55.928 54.840 0.003 0.000 0.763 126 L CB -0.199 41.865 42.059 0.008 0.000 0.908 126 L HN 0.660 nan 8.230 nan 0.000 0.437 127 Q N -0.056 119.763 119.800 0.032 0.000 2.340 127 Q HA 0.356 4.733 4.340 0.062 0.000 0.268 127 Q C -2.349 173.767 176.000 0.193 0.000 1.031 127 Q CA -2.098 53.765 55.803 0.099 0.000 0.804 127 Q CB 2.368 31.181 28.738 0.124 0.000 1.286 127 Q HN -0.110 nan 8.270 nan 0.000 0.448 128 P HA 0.354 nan 4.420 nan 0.000 0.272 128 P C -0.214 177.241 177.300 0.259 0.000 1.230 128 P CA 0.200 63.413 63.100 0.188 0.000 0.788 128 P CB 1.084 32.846 31.700 0.103 0.000 0.949 129 G N 0.200 109.093 108.800 0.155 0.000 2.368 129 G HA2 0.258 4.256 3.960 0.062 0.000 0.302 129 G HA3 0.258 4.256 3.960 0.062 0.000 0.302 129 G C -2.348 172.356 174.900 -0.326 0.000 1.329 129 G CA -0.773 44.224 45.100 -0.171 0.000 0.935 129 G HN 0.604 nan 8.290 nan 0.000 0.590 130 L N 1.069 121.994 121.223 -0.497 0.000 2.277 130 L HA 0.788 5.165 4.340 0.062 0.000 0.284 130 L C -1.185 175.447 176.870 -0.397 0.000 1.028 130 L CA -1.123 53.549 54.840 -0.280 0.000 0.835 130 L CB 0.048 42.039 42.059 -0.112 0.000 1.215 130 L HN 0.492 nan 8.230 nan 0.000 0.425 131 Y N 4.366 124.721 120.300 0.093 0.000 2.409 131 Y HA 0.525 5.114 4.550 0.065 0.000 0.339 131 Y C 0.111 176.066 175.900 0.092 0.000 1.033 131 Y CA -0.799 57.383 58.100 0.137 0.000 1.094 131 Y CB 1.574 40.151 38.460 0.195 0.000 1.210 131 Y HN 0.420 nan 8.280 nan 0.000 0.456 132 I N 3.304 123.964 120.570 0.151 0.000 2.532 132 I HA 0.184 4.391 4.170 0.062 0.000 0.292 132 I C -0.804 175.221 176.117 -0.154 0.000 1.014 132 I CA -0.489 60.765 61.300 -0.077 0.000 1.340 132 I CB 0.399 38.283 38.000 -0.193 0.000 1.422 132 I HN 0.511 nan 8.210 nan 0.000 0.528 133 Y N 4.447 124.683 120.300 -0.107 0.000 2.512 133 Y HA 0.839 5.428 4.550 0.065 0.000 0.348 133 Y C -0.930 174.925 175.900 -0.074 0.000 0.990 133 Y CA -1.166 56.761 58.100 -0.289 0.000 1.033 133 Y CB 0.970 39.158 38.460 -0.453 0.000 1.259 133 Y HN 0.750 nan 8.280 nan 0.000 0.461 134 H N 0.060 119.235 119.070 0.175 0.000 2.981 134 H HA 0.515 5.108 4.556 0.062 0.000 0.327 134 H C -1.472 174.080 175.328 0.374 0.000 1.342 134 H CA -1.592 54.685 56.048 0.382 0.000 1.123 134 H CB 0.779 30.694 29.762 0.254 0.000 1.851 134 H HN 1.103 nan 8.280 nan 0.000 0.531 135 C N 1.177 120.847 119.300 0.616 0.000 2.601 135 C HA 0.746 5.243 4.460 0.062 0.000 0.409 135 C C 1.155 176.371 174.990 0.377 0.000 1.293 135 C CA 0.527 59.793 59.018 0.412 0.000 2.101 135 C CB -0.966 26.991 27.740 0.363 0.000 2.639 135 C HN 0.925 nan 8.230 nan 0.000 0.592 136 A N 5.124 128.040 122.820 0.161 0.000 2.674 136 A HA 0.503 4.860 4.320 0.062 0.000 0.286 136 A C -0.278 177.308 177.584 0.003 0.000 0.980 136 A CA -0.099 52.016 52.037 0.131 0.000 1.028 136 A CB -0.011 19.054 19.000 0.108 0.000 1.199 136 A HN 0.730 nan 8.150 nan 0.000 0.499 137 V N 1.127 120.925 119.914 -0.193 0.000 2.567 137 V HA 0.571 4.729 4.120 0.062 0.000 0.289 137 V C 0.949 176.908 176.094 -0.226 0.000 1.049 137 V CA -0.295 61.837 62.300 -0.279 0.000 0.969 137 V CB 1.380 32.832 31.823 -0.618 0.000 0.995 137 V HN 0.644 nan 8.190 nan 0.000 0.471 138 A N 7.258 130.068 122.820 -0.016 0.000 2.488 138 A HA 0.512 4.870 4.320 0.062 0.000 0.249 138 A C -1.863 175.822 177.584 0.169 0.000 1.083 138 A CA -0.876 51.205 52.037 0.073 0.000 0.768 138 A CB -0.249 18.790 19.000 0.065 0.000 1.017 138 A HN 0.697 nan 8.150 nan 0.000 0.496 139 P HA 0.199 nan 4.420 nan 0.000 0.287 139 P C 0.960 178.387 177.300 0.212 0.000 1.307 139 P CA -0.350 62.855 63.100 0.175 0.000 0.777 139 P CB 1.151 32.939 31.700 0.147 0.000 0.883 140 V N 4.232 124.226 119.914 0.134 0.000 2.278 140 V HA -0.270 3.887 4.120 0.062 0.000 0.251 140 V C 2.733 178.901 176.094 0.123 0.000 1.062 140 V CA 2.773 65.153 62.300 0.133 0.000 1.038 140 V CB -1.672 30.211 31.823 0.099 0.000 0.646 140 V HN 0.750 nan 8.190 nan 0.000 0.447 141 G N -1.143 107.698 108.800 0.068 0.000 2.442 141 G HA2 -0.342 3.656 3.960 0.062 0.000 0.219 141 G HA3 -0.342 3.656 3.960 0.062 0.000 0.219 141 G C 1.635 176.504 174.900 -0.051 0.000 1.141 141 G CA 1.209 46.319 45.100 0.017 0.000 0.763 141 G HN 0.492 nan 8.290 nan 0.000 0.554 142 M N -0.599 118.944 119.600 -0.094 0.000 2.132 142 M HA -0.029 4.488 4.480 0.062 0.000 0.263 142 M C 2.370 178.455 176.300 -0.358 0.000 1.065 142 M CA 1.275 56.287 55.300 -0.481 0.000 1.122 142 M CB -0.280 32.069 32.600 -0.418 0.000 1.365 142 M HN 0.284 nan 8.290 nan 0.000 0.411 143 H N 0.039 119.116 119.070 0.011 0.000 2.387 143 H HA -0.092 4.500 4.556 0.061 0.000 0.299 143 H C 2.100 177.505 175.328 0.129 0.000 1.090 143 H CA 1.992 58.196 56.048 0.260 0.000 1.332 143 H CB -0.068 29.902 29.762 0.345 0.000 1.386 143 H HN 0.468 nan 8.280 nan 0.000 0.516 144 I N 0.450 121.129 120.570 0.182 0.000 2.233 144 I HA -0.177 4.030 4.170 0.062 0.000 0.243 144 I C 2.862 179.034 176.117 0.093 0.000 1.093 144 I CA 0.767 62.171 61.300 0.174 0.000 1.380 144 I CB -0.311 37.727 38.000 0.063 0.000 1.067 144 I HN 0.129 nan 8.210 nan 0.000 0.413 145 A N 0.908 123.687 122.820 -0.068 0.000 1.978 145 A HA -0.211 4.146 4.320 0.062 0.000 0.220 145 A C 1.814 179.266 177.584 -0.221 0.000 1.170 145 A CA 1.787 53.739 52.037 -0.141 0.000 0.636 145 A CB -0.648 18.308 19.000 -0.073 0.000 0.810 145 A HN 0.432 nan 8.150 nan 0.000 0.448 146 N N -0.803 117.747 118.700 -0.251 0.000 2.515 146 N HA 0.142 4.919 4.740 0.062 0.000 0.191 146 N C 1.055 176.646 175.510 0.136 0.000 1.182 146 N CA 1.100 54.071 53.050 -0.131 0.000 0.879 146 N CB 0.351 38.388 38.487 -0.749 0.000 0.984 146 N HN 0.697 nan 8.380 nan 0.000 0.453 147 G N 0.047 108.856 108.800 0.015 0.000 2.168 147 G HA2 -0.212 3.785 3.960 0.062 0.000 0.197 147 G HA3 -0.212 3.785 3.960 0.062 0.000 0.197 147 G C 0.122 174.748 174.900 -0.457 0.000 0.997 147 G CA -0.406 44.597 45.100 -0.161 0.000 0.658 147 G HN 0.236 nan 8.290 nan 0.000 0.513 148 M N 1.257 120.738 119.600 -0.199 0.000 3.237 148 M HA 0.491 5.008 4.480 0.062 0.000 0.266 148 M C -0.192 176.263 176.300 0.258 0.000 1.456 148 M CA -0.001 55.207 55.300 -0.153 0.000 1.593 148 M CB -0.714 31.783 32.600 -0.172 0.000 1.129 148 M HN 0.439 nan 8.290 nan 0.000 0.547 149 Y N -1.351 119.172 120.300 0.371 0.000 2.558 149 Y HA 0.870 5.463 4.550 0.072 0.000 0.333 149 Y C -0.548 175.325 175.900 -0.045 0.000 1.125 149 Y CA -1.474 56.754 58.100 0.213 0.000 1.039 149 Y CB 0.655 39.173 38.460 0.096 0.000 1.331 149 Y HN 0.347 nan 8.280 nan 0.000 0.456 150 G N 1.534 110.041 108.800 -0.488 0.000 2.749 150 G HA2 0.689 4.686 3.960 0.062 0.000 0.300 150 G HA3 0.689 4.686 3.960 0.062 0.000 0.300 150 G C -2.317 172.150 174.900 -0.722 0.000 1.352 150 G CA -1.288 43.429 45.100 -0.637 0.000 0.789 150 G HN 0.738 nan 8.290 nan 0.000 0.509 151 L N 0.297 121.405 121.223 -0.190 0.000 2.362 151 L HA 0.671 5.048 4.340 0.062 0.000 0.271 151 L C -0.837 176.115 176.870 0.136 0.000 1.002 151 L CA -0.890 53.943 54.840 -0.011 0.000 0.818 151 L CB 2.351 44.430 42.059 0.034 0.000 1.298 151 L HN 0.504 nan 8.230 nan 0.000 0.420 152 I N 3.619 124.340 120.570 0.251 0.000 2.410 152 I HA 0.351 4.558 4.170 0.062 0.000 0.286 152 I C -1.341 174.854 176.117 0.130 0.000 1.009 152 I CA -0.827 60.614 61.300 0.236 0.000 1.111 152 I CB 1.742 39.981 38.000 0.399 0.000 1.262 152 I HN 0.448 nan 8.210 nan 0.000 0.443 153 L N 9.126 130.322 121.223 -0.045 0.000 2.264 153 L HA 0.489 4.866 4.340 0.062 0.000 0.289 153 L C -1.145 175.714 176.870 -0.019 0.000 1.044 153 L CA -0.079 54.700 54.840 -0.101 0.000 0.807 153 L CB 1.437 43.277 42.059 -0.365 0.000 1.192 153 L HN 0.398 nan 8.230 nan 0.000 0.425 154 V N 5.625 125.589 119.914 0.084 0.000 2.294 154 V HA 0.341 4.498 4.120 0.062 0.000 0.272 154 V C 0.321 176.440 176.094 0.042 0.000 1.027 154 V CA -0.670 61.682 62.300 0.086 0.000 0.823 154 V CB 0.681 32.630 31.823 0.210 0.000 1.030 154 V HN 0.768 nan 8.190 nan 0.000 0.457 155 E N 5.835 126.025 120.200 -0.018 0.000 2.383 155 E HA 0.215 4.602 4.350 0.062 0.000 0.264 155 E C -2.333 174.266 176.600 -0.002 0.000 1.050 155 E CA -1.488 54.899 56.400 -0.022 0.000 0.896 155 E CB 0.889 30.559 29.700 -0.049 0.000 0.982 155 E HN 0.442 nan 8.360 nan 0.000 0.424 156 P HA -0.012 nan 4.420 nan 0.000 0.274 156 P C 0.377 177.678 177.300 0.000 0.000 1.237 156 P CA -0.348 62.765 63.100 0.021 0.000 0.793 156 P CB 0.669 32.392 31.700 0.039 0.000 0.977 157 K N 1.701 122.101 120.400 0.001 0.000 2.059 157 K HA -0.219 4.138 4.320 0.062 0.000 0.212 157 K C 1.352 177.945 176.600 -0.012 0.000 1.050 157 K CA 2.066 58.346 56.287 -0.012 0.000 0.927 157 K CB -0.764 31.735 32.500 -0.002 0.000 0.714 157 K HN 0.535 nan 8.250 nan 0.000 0.447 158 E N -0.060 120.141 120.200 0.002 0.000 2.418 158 E HA 0.099 4.486 4.350 0.062 0.000 0.197 158 E C 0.949 177.549 176.600 0.000 0.000 1.026 158 E CA 0.517 56.919 56.400 0.004 0.000 0.862 158 E CB -0.241 29.467 29.700 0.014 0.000 0.799 158 E HN 0.432 nan 8.360 nan 0.000 0.518 159 G N -0.077 108.721 108.800 -0.004 0.000 2.795 159 G HA2 -0.234 3.763 3.960 0.062 0.000 0.664 159 G HA3 -0.234 3.763 3.960 0.062 0.000 0.664 159 G C -0.648 174.258 174.900 0.010 0.000 1.381 159 G CA -0.537 44.558 45.100 -0.008 0.000 0.853 159 G HN 0.130 nan 8.290 nan 0.000 0.545 160 L N 0.961 122.189 121.223 0.007 0.000 2.360 160 L HA 0.501 4.878 4.340 0.062 0.000 0.271 160 L C -1.520 175.362 176.870 0.020 0.000 1.057 160 L CA -1.908 52.946 54.840 0.024 0.000 0.803 160 L CB 1.325 43.390 42.059 0.009 0.000 1.207 160 L HN 0.447 nan 8.230 nan 0.000 0.445 161 P HA 0.029 nan 4.420 nan 0.000 0.267 161 P C -0.876 176.423 177.300 -0.001 0.000 1.200 161 P CA -0.189 62.923 63.100 0.020 0.000 0.772 161 P CB 0.283 32.004 31.700 0.035 0.000 0.855 162 K N 1.285 121.680 120.400 -0.009 0.000 2.414 162 K HA 0.291 4.648 4.320 0.062 0.000 0.272 162 K C -0.110 176.469 176.600 -0.035 0.000 0.993 162 K CA -0.006 56.267 56.287 -0.022 0.000 0.964 162 K CB 0.469 32.956 32.500 -0.021 0.000 0.925 162 K HN 0.183 nan 8.250 nan 0.000 0.487 163 V N 1.728 121.609 119.914 -0.054 0.000 3.049 163 V HA 0.040 4.197 4.120 0.062 0.000 0.309 163 V C 0.626 176.665 176.094 -0.093 0.000 1.148 163 V CA -0.671 61.580 62.300 -0.081 0.000 0.990 163 V CB 2.264 34.018 31.823 -0.115 0.000 1.039 163 V HN 0.728 nan 8.190 nan 0.000 0.430 164 D N 1.277 121.616 120.400 -0.102 0.000 2.103 164 D HA 0.024 4.701 4.640 0.062 0.000 0.199 164 D C 0.314 176.528 176.300 -0.143 0.000 0.978 164 D CA 1.312 55.255 54.000 -0.096 0.000 0.829 164 D CB 0.387 41.142 40.800 -0.075 0.000 0.981 164 D HN 0.385 nan 8.370 nan 0.000 0.464 165 K N 0.741 121.012 120.400 -0.214 0.000 2.422 165 K HA 0.441 4.798 4.320 0.062 0.000 0.251 165 K C -0.729 175.562 176.600 -0.515 0.000 0.933 165 K CA -0.429 55.632 56.287 -0.376 0.000 0.798 165 K CB 2.827 35.091 32.500 -0.394 0.000 1.238 165 K HN -0.099 nan 8.250 nan 0.000 0.428 166 E N 2.025 121.857 120.200 -0.613 0.000 2.210 166 E HA 0.424 4.811 4.350 0.062 0.000 0.266 166 E C -1.254 175.012 176.600 -0.557 0.000 0.883 166 E CA -0.596 55.547 56.400 -0.430 0.000 0.761 166 E CB 1.593 31.257 29.700 -0.060 0.000 1.156 166 E HN 0.293 nan 8.360 nan 0.000 0.412 167 F N 1.537 121.544 119.950 0.095 0.000 2.563 167 F HA 0.299 4.862 4.527 0.060 0.000 0.316 167 F C -0.686 175.276 175.800 0.269 0.000 1.076 167 F CA -1.185 56.902 58.000 0.145 0.000 0.921 167 F CB 1.416 40.461 39.000 0.074 0.000 1.209 167 F HN 0.421 nan 8.300 nan 0.000 0.462 168 Y N 4.219 124.704 120.300 0.309 0.000 2.417 168 Y HA 0.678 5.263 4.550 0.059 0.000 0.336 168 Y C -1.495 174.497 175.900 0.154 0.000 0.961 168 Y CA -2.010 56.215 58.100 0.207 0.000 1.215 168 Y CB 0.282 38.831 38.460 0.147 0.000 1.120 168 Y HN 0.425 nan 8.280 nan 0.000 0.499 169 I N 6.540 127.235 120.570 0.209 0.000 2.466 169 I HA 0.461 4.668 4.170 0.062 0.000 0.289 169 I C -1.058 175.068 176.117 0.015 0.000 1.026 169 I CA -0.802 60.496 61.300 -0.004 0.000 1.078 169 I CB 2.088 40.013 38.000 -0.124 0.000 1.249 169 I HN 0.303 nan 8.210 nan 0.000 0.429 170 V N 5.924 125.860 119.914 0.036 0.000 2.525 170 V HA 0.457 4.614 4.120 0.062 0.000 0.299 170 V C -0.241 175.999 176.094 0.244 0.000 1.034 170 V CA -0.729 61.641 62.300 0.117 0.000 0.863 170 V CB 1.689 33.589 31.823 0.127 0.000 0.999 170 V HN 0.745 nan 8.190 nan 0.000 0.423 171 Q N 2.324 122.259 119.800 0.226 0.000 2.227 171 Q HA 0.754 5.131 4.340 0.062 0.000 0.245 171 Q C -0.139 175.882 176.000 0.036 0.000 0.926 171 Q CA -0.218 55.707 55.803 0.203 0.000 0.895 171 Q CB 1.988 30.852 28.738 0.209 0.000 1.230 171 Q HN 0.969 nan 8.270 nan 0.000 0.450 172 G N 1.991 110.825 108.800 0.057 0.000 2.703 172 G HA2 0.303 4.300 3.960 0.062 0.000 0.294 172 G HA3 0.303 4.300 3.960 0.062 0.000 0.294 172 G C -1.915 172.999 174.900 0.024 0.000 1.451 172 G CA -0.730 44.363 45.100 -0.012 0.000 0.869 172 G HN 0.730 nan 8.290 nan 0.000 0.516 173 D N 0.235 120.558 120.400 -0.128 0.000 2.217 173 D HA 0.553 5.231 4.640 0.062 0.000 0.243 173 D C -1.086 174.979 176.300 -0.392 0.000 1.054 173 D CA -0.342 53.567 54.000 -0.152 0.000 0.838 173 D CB 2.133 42.847 40.800 -0.142 0.000 1.162 173 D HN 0.134 nan 8.370 nan 0.000 0.472 174 F N 0.789 120.518 119.950 -0.368 0.000 2.480 174 F HA 0.322 4.886 4.527 0.063 0.000 0.329 174 F C -0.511 174.962 175.800 -0.545 0.000 1.091 174 F CA -1.074 56.722 58.000 -0.339 0.000 0.972 174 F CB 1.597 40.379 39.000 -0.363 0.000 1.150 174 F HN 0.206 nan 8.300 nan 0.000 0.467 175 Y N 1.116 121.537 120.300 0.202 0.000 2.402 175 Y HA 0.402 4.986 4.550 0.057 0.000 0.332 175 Y C 0.184 176.150 175.900 0.110 0.000 0.960 175 Y CA -0.900 57.256 58.100 0.094 0.000 1.228 175 Y CB 1.228 39.655 38.460 -0.056 0.000 1.120 175 Y HN 0.420 nan 8.280 nan 0.000 0.491 176 T N 3.138 117.808 114.554 0.194 0.000 2.867 176 T HA 0.163 4.550 4.350 0.062 0.000 0.282 176 T C 1.219 175.978 174.700 0.098 0.000 1.000 176 T CA -0.878 61.342 62.100 0.201 0.000 1.042 176 T CB 1.574 70.602 68.868 0.267 0.000 0.973 176 T HN 0.670 nan 8.240 nan 0.000 0.465 177 K N 2.124 122.566 120.400 0.071 0.000 2.026 177 K HA -0.027 4.330 4.320 0.062 0.000 0.208 177 K C 1.211 177.828 176.600 0.029 0.000 1.048 177 K CA 0.897 57.196 56.287 0.021 0.000 0.929 177 K CB -0.427 32.081 32.500 0.012 0.000 0.713 177 K HN 0.727 nan 8.250 nan 0.000 0.439 178 G N 1.326 110.157 108.800 0.052 0.000 2.599 178 G HA2 0.135 4.132 3.960 0.062 0.000 0.264 178 G HA3 0.135 4.132 3.960 0.062 0.000 0.264 178 G C -0.809 174.113 174.900 0.037 0.000 1.200 178 G CA -0.594 44.531 45.100 0.042 0.000 0.896 178 G HN 0.235 nan 8.290 nan 0.000 0.536 179 K N 0.523 120.927 120.400 0.007 0.000 2.090 179 K HA 0.292 4.649 4.320 0.062 0.000 0.250 179 K C 0.159 176.720 176.600 -0.063 0.000 1.004 179 K CA -0.919 55.345 56.287 -0.038 0.000 0.919 179 K CB 0.837 33.308 32.500 -0.048 0.000 1.045 179 K HN 0.260 nan 8.250 nan 0.000 0.471 180 K N 0.836 121.107 120.400 -0.215 0.000 2.477 180 K HA -0.170 4.187 4.320 0.062 0.000 0.275 180 K C 0.777 177.307 176.600 -0.116 0.000 1.054 180 K CA 1.736 57.781 56.287 -0.404 0.000 1.135 180 K CB -0.312 31.865 32.500 -0.538 0.000 0.854 180 K HN 0.958 nan 8.250 nan 0.000 0.484 181 G N 2.472 111.303 108.800 0.051 0.000 2.279 181 G HA2 -0.283 3.714 3.960 0.062 0.000 0.223 181 G HA3 -0.283 3.714 3.960 0.062 0.000 0.223 181 G C 0.157 175.104 174.900 0.078 0.000 1.015 181 G CA 0.113 45.258 45.100 0.074 0.000 0.621 181 G HN 0.944 nan 8.290 nan 0.000 0.506 182 A N 1.718 124.581 122.820 0.072 0.000 2.561 182 A HA 0.478 4.835 4.320 0.062 0.000 0.251 182 A C 0.867 178.494 177.584 0.071 0.000 1.062 182 A CA 0.675 52.747 52.037 0.060 0.000 0.761 182 A CB 0.141 19.174 19.000 0.055 0.000 0.986 182 A HN 0.459 nan 8.150 nan 0.000 0.510 183 Q N 1.058 120.888 119.800 0.050 0.000 2.421 183 Q HA 0.481 4.859 4.340 0.062 0.000 0.255 183 Q C 0.822 176.846 176.000 0.040 0.000 1.013 183 Q CA 1.208 57.038 55.803 0.044 0.000 0.895 183 Q CB 0.775 29.532 28.738 0.032 0.000 1.271 183 Q HN 1.832 nan 8.270 nan 0.000 0.460 184 G N -0.142 108.680 108.800 0.036 0.000 2.631 184 G HA2 -0.189 3.808 3.960 0.062 0.000 0.504 184 G HA3 -0.189 3.808 3.960 0.062 0.000 0.504 184 G C -1.366 173.553 174.900 0.033 0.000 1.306 184 G CA -0.553 44.564 45.100 0.030 0.000 0.897 184 G HN 0.531 nan 8.290 nan 0.000 0.520 185 L N 0.884 122.120 121.223 0.022 0.000 2.385 185 L HA 0.504 4.881 4.340 0.062 0.000 0.281 185 L C 0.380 177.260 176.870 0.017 0.000 1.106 185 L CA -0.233 54.614 54.840 0.013 0.000 0.856 185 L CB 0.582 42.639 42.059 -0.004 0.000 1.186 185 L HN 0.519 nan 8.230 nan 0.000 0.453 186 Q N 6.970 126.796 119.800 0.043 0.000 2.303 186 Q HA 0.460 4.837 4.340 0.062 0.000 0.257 186 Q C -2.238 173.790 176.000 0.047 0.000 0.941 186 Q CA -1.864 53.985 55.803 0.077 0.000 0.931 186 Q CB 1.241 30.068 28.738 0.149 0.000 1.215 186 Q HN 0.503 nan 8.270 nan 0.000 0.437 187 P HA 0.128 nan 4.420 nan 0.000 0.276 187 P C -0.531 176.824 177.300 0.091 0.000 1.252 187 P CA -0.555 62.536 63.100 -0.016 0.000 0.802 187 P CB 0.413 32.111 31.700 -0.004 0.000 1.035 188 F N 1.508 121.413 119.950 -0.074 0.000 2.484 188 F HA 0.171 4.733 4.527 0.059 0.000 0.360 188 F C 0.326 176.153 175.800 0.045 0.000 1.101 188 F CA 0.015 58.039 58.000 0.040 0.000 1.251 188 F CB 0.178 39.120 39.000 -0.096 0.000 1.132 188 F HN 0.147 nan 8.300 nan 0.000 0.570 189 D N 6.795 126.734 120.400 -0.768 0.000 2.460 189 D HA 0.079 4.756 4.640 0.062 0.000 0.232 189 D C 0.862 176.592 176.300 -0.951 0.000 1.079 189 D CA -0.318 53.317 54.000 -0.609 0.000 0.864 189 D CB 1.279 41.940 40.800 -0.232 0.000 1.048 189 D HN 0.802 nan 8.370 nan 0.000 0.523 190 M N 3.303 122.430 119.600 -0.788 0.000 2.108 190 M HA -0.170 4.347 4.480 0.062 0.000 0.261 190 M C 0.950 177.080 176.300 -0.283 0.000 1.066 190 M CA 1.750 56.778 55.300 -0.453 0.000 1.107 190 M CB -0.058 32.489 32.600 -0.088 0.000 1.356 190 M HN 0.250 nan 8.290 nan 0.000 0.406 191 D N -0.136 120.139 120.400 -0.210 0.000 2.144 191 D HA -0.148 4.529 4.640 0.062 0.000 0.199 191 D C 1.916 178.135 176.300 -0.135 0.000 0.984 191 D CA 1.299 55.219 54.000 -0.133 0.000 0.834 191 D CB -0.283 40.464 40.800 -0.088 0.000 0.955 191 D HN 0.482 nan 8.370 nan 0.000 0.465 192 K N 0.692 121.008 120.400 -0.141 0.000 2.155 192 K HA 0.039 4.396 4.320 0.062 0.000 0.203 192 K C 2.148 178.641 176.600 -0.178 0.000 1.052 192 K CA 0.792 57.060 56.287 -0.031 0.000 0.948 192 K CB 0.052 32.622 32.500 0.116 0.000 0.728 192 K HN -0.002 nan 8.250 nan 0.000 0.448 193 A N 1.145 123.636 122.820 -0.549 0.000 1.877 193 A HA -0.126 4.231 4.320 0.062 0.000 0.216 193 A C 2.352 179.644 177.584 -0.486 0.000 1.186 193 A CA 1.417 52.823 52.037 -1.052 0.000 0.620 193 A CB -0.677 17.928 19.000 -0.657 0.000 0.822 193 A HN 0.061 nan 8.150 nan 0.000 0.443 194 V N -0.365 119.396 119.914 -0.255 0.000 2.515 194 V HA -0.172 3.985 4.120 0.062 0.000 0.250 194 V C 2.763 178.801 176.094 -0.094 0.000 1.058 194 V CA 1.769 63.989 62.300 -0.133 0.000 1.064 194 V CB -0.925 30.849 31.823 -0.082 0.000 0.675 194 V HN 0.596 nan 8.190 nan 0.000 0.461 195 A N -1.319 121.451 122.820 -0.084 0.000 2.238 195 A HA 0.061 4.418 4.320 0.062 0.000 0.208 195 A C 0.975 178.561 177.584 0.004 0.000 1.177 195 A CA 0.405 52.423 52.037 -0.032 0.000 0.804 195 A CB -0.388 18.600 19.000 -0.019 0.000 0.823 195 A HN 0.630 nan 8.150 nan 0.000 0.482 196 E N -0.595 119.605 120.200 -0.000 0.000 2.416 196 E HA -0.174 4.213 4.350 0.062 0.000 0.249 196 E C -0.820 175.898 176.600 0.197 0.000 1.124 196 E CA 0.613 57.078 56.400 0.109 0.000 0.732 196 E CB -1.417 28.320 29.700 0.062 0.000 1.286 196 E HN 0.789 nan 8.360 nan 0.000 0.394 197 Q N 0.129 120.091 119.800 0.270 0.000 2.700 197 Q HA 0.247 4.624 4.340 0.062 0.000 0.249 197 Q C -2.326 173.792 176.000 0.198 0.000 1.033 197 Q CA -1.533 54.375 55.803 0.175 0.000 0.804 197 Q CB 1.627 30.417 28.738 0.085 0.000 1.164 197 Q HN 0.157 nan 8.270 nan 0.000 0.500 198 P HA 0.112 nan 4.420 nan 0.000 0.276 198 P C 0.192 177.344 177.300 -0.246 0.000 1.244 198 P CA -0.151 62.651 63.100 -0.497 0.000 0.801 198 P CB 1.608 32.893 31.700 -0.692 0.000 1.006 199 E N 0.242 120.299 120.200 -0.240 0.000 2.251 199 E HA 0.058 4.446 4.350 0.062 0.000 0.194 199 E C -0.092 176.239 176.600 -0.449 0.000 0.964 199 E CA 1.001 57.239 56.400 -0.271 0.000 0.868 199 E CB -0.018 29.568 29.700 -0.191 0.000 0.828 199 E HN 0.522 nan 8.360 nan 0.000 0.481 200 Y N -0.551 119.655 120.300 -0.157 0.000 2.425 200 Y HA 0.419 5.005 4.550 0.060 0.000 0.344 200 Y C -0.345 175.499 175.900 -0.094 0.000 0.969 200 Y CA -0.952 57.074 58.100 -0.124 0.000 1.052 200 Y CB 2.180 40.545 38.460 -0.159 0.000 1.215 200 Y HN -0.399 nan 8.280 nan 0.000 0.451 201 V N 4.698 124.633 119.914 0.034 0.000 2.447 201 V HA 0.644 4.801 4.120 0.062 0.000 0.292 201 V C -0.639 175.391 176.094 -0.107 0.000 1.021 201 V CA -0.737 61.543 62.300 -0.032 0.000 0.850 201 V CB 1.211 32.975 31.823 -0.097 0.000 1.005 201 V HN 0.629 nan 8.190 nan 0.000 0.426 202 V N 1.046 120.916 119.914 -0.073 0.000 3.141 202 V HA 0.766 4.923 4.120 0.062 0.000 0.312 202 V C -1.200 174.776 176.094 -0.196 0.000 1.157 202 V CA -0.993 61.203 62.300 -0.173 0.000 1.041 202 V CB 2.494 34.273 31.823 -0.073 0.000 1.071 202 V HN 0.403 nan 8.190 nan 0.000 0.441 203 F N 1.080 121.073 119.950 0.072 0.000 2.427 203 F HA 0.564 5.123 4.527 0.054 0.000 0.346 203 F C 0.965 176.787 175.800 0.037 0.000 1.120 203 F CA -0.693 57.349 58.000 0.069 0.000 1.033 203 F CB 0.613 39.657 39.000 0.072 0.000 1.126 203 F HN 0.838 nan 8.300 nan 0.000 0.462 204 N N 2.008 120.839 118.700 0.219 0.000 2.727 204 N HA -0.212 4.565 4.740 0.062 0.000 0.251 204 N C 1.082 176.571 175.510 -0.035 0.000 1.040 204 N CA 0.184 53.282 53.050 0.079 0.000 0.712 204 N CB -0.888 37.633 38.487 0.057 0.000 0.912 204 N HN 1.163 nan 8.380 nan 0.000 0.545 205 G N -0.587 108.162 108.800 -0.085 0.000 2.284 205 G HA2 -0.364 3.633 3.960 0.062 0.000 0.268 205 G HA3 -0.364 3.633 3.960 0.062 0.000 0.268 205 G C -0.044 174.280 174.900 -0.960 0.000 0.980 205 G CA 1.401 46.201 45.100 -0.499 0.000 0.631 205 G HN 0.772 nan 8.290 nan 0.000 0.548 206 H N -1.576 117.400 119.070 -0.158 0.000 2.980 206 H HA 0.478 5.072 4.556 0.064 0.000 0.367 206 H C -0.485 174.779 175.328 -0.107 0.000 1.206 206 H CA -0.568 55.372 56.048 -0.180 0.000 1.126 206 H CB 1.540 31.210 29.762 -0.154 0.000 1.838 206 H HN 0.108 nan 8.280 nan 0.000 0.552 207 V N 1.141 121.067 119.914 0.020 0.000 2.572 207 V HA 0.220 4.377 4.120 0.062 0.000 0.291 207 V C 1.368 177.493 176.094 0.051 0.000 1.039 207 V CA 1.480 63.802 62.300 0.037 0.000 1.055 207 V CB 0.625 32.485 31.823 0.062 0.000 0.969 207 V HN 1.195 nan 8.190 nan 0.000 0.482 208 G N 4.089 112.921 108.800 0.053 0.000 2.184 208 G HA2 -0.256 3.742 3.960 0.062 0.000 0.264 208 G HA3 -0.256 3.742 3.960 0.062 0.000 0.264 208 G C 1.039 175.969 174.900 0.050 0.000 0.975 208 G CA 0.528 45.656 45.100 0.046 0.000 0.642 208 G HN 1.349 nan 8.290 nan 0.000 0.536 209 A N -0.429 122.441 122.820 0.082 0.000 1.986 209 A HA 0.240 4.597 4.320 0.062 0.000 0.220 209 A C 1.917 179.538 177.584 0.062 0.000 1.171 209 A CA 1.770 53.858 52.037 0.085 0.000 0.640 209 A CB -0.175 18.917 19.000 0.153 0.000 0.811 209 A HN 1.016 nan 8.150 nan 0.000 0.451 210 L N -0.276 120.992 121.223 0.075 0.000 3.141 210 L HA 0.240 4.617 4.340 0.062 0.000 0.267 210 L C -0.361 176.525 176.870 0.026 0.000 1.281 210 L CA -0.338 54.526 54.840 0.039 0.000 1.037 210 L CB 0.357 42.437 42.059 0.034 0.000 1.407 210 L HN 0.141 nan 8.230 nan 0.000 0.566 211 T N -1.567 113.004 114.554 0.030 0.000 2.864 211 T HA 0.703 5.090 4.350 0.062 0.000 0.289 211 T C 0.636 175.344 174.700 0.014 0.000 1.082 211 T CA 0.215 62.328 62.100 0.022 0.000 1.009 211 T CB 2.271 71.158 68.868 0.032 0.000 1.234 211 T HN 0.349 nan 8.240 nan 0.000 0.526 212 G N 1.477 110.285 108.800 0.012 0.000 2.629 212 G HA2 -0.314 3.683 3.960 0.062 0.000 0.313 212 G HA3 -0.314 3.683 3.960 0.062 0.000 0.313 212 G C 0.545 175.450 174.900 0.007 0.000 1.217 212 G CA 0.852 45.958 45.100 0.009 0.000 0.994 212 G HN 0.759 nan 8.290 nan 0.000 0.549 213 D N 1.572 121.975 120.400 0.005 0.000 2.310 213 D HA -0.032 4.645 4.640 0.062 0.000 0.212 213 D C 1.790 178.094 176.300 0.007 0.000 0.965 213 D CA 1.009 55.012 54.000 0.005 0.000 0.879 213 D CB -0.203 40.597 40.800 0.001 0.000 0.921 213 D HN 0.421 nan 8.370 nan 0.000 0.510 214 N N 0.776 119.479 118.700 0.005 0.000 2.314 214 N HA 0.112 4.889 4.740 0.062 0.000 0.200 214 N C 0.416 175.927 175.510 0.002 0.000 1.135 214 N CA -0.079 52.975 53.050 0.007 0.000 0.835 214 N CB 0.686 39.176 38.487 0.005 0.000 0.989 214 N HN 0.025 nan 8.380 nan 0.000 0.478 215 A N 1.067 123.886 122.820 -0.002 0.000 2.520 215 A HA 0.204 4.561 4.320 0.062 0.000 0.235 215 A C 0.657 178.214 177.584 -0.044 0.000 1.065 215 A CA -0.094 51.931 52.037 -0.020 0.000 0.764 215 A CB 0.189 19.186 19.000 -0.005 0.000 1.002 215 A HN 0.254 nan 8.150 nan 0.000 0.502 216 L N 1.353 122.496 121.223 -0.133 0.000 2.452 216 L HA 0.296 4.673 4.340 0.062 0.000 0.267 216 L C 0.532 177.347 176.870 -0.092 0.000 1.188 216 L CA 0.240 54.926 54.840 -0.258 0.000 0.821 216 L CB 0.371 41.951 42.059 -0.798 0.000 1.102 216 L HN 0.682 nan 8.230 nan 0.000 0.470 217 K N 1.517 121.952 120.400 0.058 0.000 2.371 217 K HA 0.841 5.199 4.320 0.062 0.000 0.251 217 K C -1.090 175.654 176.600 0.241 0.000 0.934 217 K CA -0.616 55.751 56.287 0.134 0.000 0.798 217 K CB 2.460 35.029 32.500 0.115 0.000 1.204 217 K HN 0.704 nan 8.250 nan 0.000 0.427 218 A N 0.929 123.858 122.820 0.182 0.000 2.593 218 A HA 0.809 5.167 4.320 0.062 0.000 0.290 218 A C -1.491 176.160 177.584 0.112 0.000 1.126 218 A CA -0.793 51.344 52.037 0.166 0.000 0.695 218 A CB 1.536 20.648 19.000 0.187 0.000 1.290 218 A HN 0.606 nan 8.150 nan 0.000 0.414 219 K N 0.110 120.558 120.400 0.081 0.000 2.203 219 K HA 0.876 5.233 4.320 0.062 0.000 0.251 219 K C 0.194 176.830 176.600 0.060 0.000 0.944 219 K CA -0.296 56.032 56.287 0.067 0.000 0.829 219 K CB 1.343 33.872 32.500 0.049 0.000 1.125 219 K HN 2.427 nan 8.250 nan 0.000 0.430 220 A N 0.057 122.916 122.820 0.065 0.000 2.565 220 A HA 0.480 4.838 4.320 0.062 0.000 0.237 220 A C 1.682 179.290 177.584 0.041 0.000 1.053 220 A CA 1.441 53.514 52.037 0.061 0.000 0.755 220 A CB -0.916 18.124 19.000 0.066 0.000 0.980 220 A HN 2.522 nan 8.150 nan 0.000 0.506 221 G N 1.388 110.208 108.800 0.034 0.000 2.258 221 G HA2 -0.195 3.803 3.960 0.062 0.000 0.233 221 G HA3 -0.195 3.803 3.960 0.062 0.000 0.233 221 G C 0.098 175.003 174.900 0.008 0.000 1.006 221 G CA 0.314 45.427 45.100 0.022 0.000 0.620 221 G HN 0.888 nan 8.290 nan 0.000 0.511 222 E N 1.445 121.647 120.200 0.004 0.000 2.383 222 E HA 0.508 4.895 4.350 0.062 0.000 0.264 222 E C 0.616 177.186 176.600 -0.049 0.000 1.050 222 E CA 0.561 56.949 56.400 -0.020 0.000 0.896 222 E CB 0.509 30.199 29.700 -0.017 0.000 0.982 222 E HN 0.530 nan 8.360 nan 0.000 0.424 223 T N 1.483 115.993 114.554 -0.073 0.000 2.771 223 T HA 0.416 4.803 4.350 0.062 0.000 0.291 223 T C -0.172 174.410 174.700 -0.197 0.000 0.954 223 T CA -0.559 61.473 62.100 -0.113 0.000 1.045 223 T CB 0.473 69.294 68.868 -0.078 0.000 0.917 223 T HN 0.129 nan 8.240 nan 0.000 0.484 224 V N 4.246 123.947 119.914 -0.354 0.000 2.459 224 V HA 0.624 4.781 4.120 0.062 0.000 0.295 224 V C 0.219 176.011 176.094 -0.504 0.000 1.029 224 V CA -0.984 61.041 62.300 -0.458 0.000 0.874 224 V CB 1.589 33.044 31.823 -0.613 0.000 0.985 224 V HN 0.950 nan 8.190 nan 0.000 0.438 225 R N 4.928 125.208 120.500 -0.367 0.000 2.437 225 R HA 0.674 5.051 4.340 0.062 0.000 0.310 225 R C -1.245 174.851 176.300 -0.341 0.000 0.955 225 R CA -0.592 55.285 56.100 -0.372 0.000 0.851 225 R CB 1.477 31.530 30.300 -0.412 0.000 1.161 225 R HN 0.695 nan 8.270 nan 0.000 0.446 226 M N 4.658 124.088 119.600 -0.283 0.000 2.181 226 M HA 0.294 4.811 4.480 0.062 0.000 0.323 226 M C -1.335 174.781 176.300 -0.306 0.000 1.004 226 M CA -0.727 54.493 55.300 -0.134 0.000 0.941 226 M CB 1.893 34.545 32.600 0.087 0.000 1.579 226 M HN 0.462 nan 8.290 nan 0.000 0.427 227 Y N 2.542 122.831 120.300 -0.017 0.000 2.477 227 Y HA 0.353 4.939 4.550 0.060 0.000 0.349 227 Y C -0.008 175.867 175.900 -0.041 0.000 0.977 227 Y CA -0.603 57.465 58.100 -0.055 0.000 1.214 227 Y CB 0.474 38.910 38.460 -0.041 0.000 1.124 227 Y HN 0.316 nan 8.280 nan 0.000 0.521 228 V N 3.940 123.816 119.914 -0.063 0.000 2.350 228 V HA 0.623 4.780 4.120 0.062 0.000 0.276 228 V C 0.546 176.591 176.094 -0.082 0.000 1.028 228 V CA -0.662 61.526 62.300 -0.186 0.000 0.860 228 V CB 1.040 32.518 31.823 -0.575 0.000 0.990 228 V HN 0.889 nan 8.190 nan 0.000 0.453 229 G N 2.664 111.463 108.800 -0.002 0.000 2.471 229 G HA2 0.520 4.517 3.960 0.062 0.000 0.332 229 G HA3 0.520 4.517 3.960 0.062 0.000 0.332 229 G C -0.768 174.126 174.900 -0.011 0.000 1.176 229 G CA -0.583 44.527 45.100 0.017 0.000 0.949 229 G HN 0.555 nan 8.290 nan 0.000 0.488 230 N N -0.171 118.504 118.700 -0.043 0.000 2.617 230 N HA 0.272 5.050 4.740 0.062 0.000 0.263 230 N C 1.045 176.426 175.510 -0.215 0.000 1.074 230 N CA -0.089 52.912 53.050 -0.082 0.000 0.841 230 N CB 1.312 39.786 38.487 -0.023 0.000 1.221 230 N HN 0.497 nan 8.380 nan 0.000 0.529 231 G N 1.022 109.529 108.800 -0.489 0.000 2.598 231 G HA2 0.279 4.276 3.960 0.062 0.000 0.215 231 G HA3 0.279 4.276 3.960 0.062 0.000 0.215 231 G C 0.921 175.427 174.900 -0.656 0.000 1.131 231 G CA 0.566 45.103 45.100 -0.938 0.000 0.785 231 G HN 0.966 nan 8.290 nan 0.000 0.539 232 G N 0.411 108.974 108.800 -0.395 0.000 2.531 232 G HA2 -0.260 3.737 3.960 0.062 0.000 0.274 232 G HA3 -0.260 3.737 3.960 0.062 0.000 0.274 232 G C -0.812 173.969 174.900 -0.198 0.000 1.159 232 G CA 0.356 45.332 45.100 -0.206 0.000 0.969 232 G HN 0.227 nan 8.290 nan 0.000 0.554 233 P HA -0.032 nan 4.420 nan 0.000 0.215 233 P C 1.464 178.754 177.300 -0.017 0.000 1.153 233 P CA 2.137 65.207 63.100 -0.050 0.000 0.853 233 P CB -0.095 31.602 31.700 -0.006 0.000 0.788 234 N N -1.458 117.273 118.700 0.052 0.000 2.510 234 N HA 0.099 4.876 4.740 0.062 0.000 0.186 234 N C 0.777 176.318 175.510 0.050 0.000 1.051 234 N CA 0.186 53.268 53.050 0.054 0.000 0.877 234 N CB -0.085 38.454 38.487 0.087 0.000 1.183 234 N HN 0.148 nan 8.380 nan 0.000 0.443 235 L N 1.577 122.832 121.223 0.054 0.000 2.464 235 L HA 0.221 4.599 4.340 0.062 0.000 0.264 235 L C 0.120 177.013 176.870 0.037 0.000 1.199 235 L CA -0.207 54.659 54.840 0.045 0.000 0.818 235 L CB 0.843 42.924 42.059 0.037 0.000 1.102 235 L HN -0.236 nan 8.230 nan 0.000 0.473 236 V N 1.206 121.152 119.914 0.054 0.000 2.448 236 V HA 0.229 4.386 4.120 0.062 0.000 0.295 236 V C 0.113 176.264 176.094 0.095 0.000 1.025 236 V CA -0.351 61.989 62.300 0.067 0.000 0.859 236 V CB 1.788 33.651 31.823 0.066 0.000 0.988 236 V HN 0.820 nan 8.190 nan 0.000 0.431 237 S N 3.216 118.991 115.700 0.124 0.000 2.508 237 S HA 0.388 4.895 4.470 0.062 0.000 0.284 237 S C 0.261 175.001 174.600 0.233 0.000 1.192 237 S CA -0.400 57.913 58.200 0.190 0.000 1.070 237 S CB 1.218 64.566 63.200 0.247 0.000 1.004 237 S HN 0.701 nan 8.310 nan 0.000 0.493 238 S N 4.795 120.648 115.700 0.254 0.000 3.315 238 S HA 0.304 4.811 4.470 0.062 0.000 0.195 238 S C -0.513 174.307 174.600 0.367 0.000 1.394 238 S CA -0.502 57.855 58.200 0.263 0.000 0.983 238 S CB -0.734 62.589 63.200 0.204 0.000 1.370 238 S HN 0.664 nan 8.310 nan 0.000 0.491 239 F N 3.590 123.706 119.950 0.278 0.000 2.608 239 F HA 0.254 4.810 4.527 0.047 0.000 0.380 239 F C 0.372 176.462 175.800 0.484 0.000 1.083 239 F CA 0.414 58.624 58.000 0.351 0.000 1.266 239 F CB 0.217 39.383 39.000 0.278 0.000 1.076 239 F HN 0.550 nan 8.300 nan 0.000 0.574 240 H N 3.120 121.913 119.070 -0.461 0.000 3.046 240 H HA 0.617 5.208 4.556 0.059 0.000 0.363 240 H C -1.942 173.061 175.328 -0.542 0.000 1.203 240 H CA -0.852 54.986 56.048 -0.351 0.000 1.169 240 H CB 1.577 31.318 29.762 -0.035 0.000 1.851 240 H HN 0.348 nan 8.280 nan 0.000 0.546 241 V N 5.817 125.020 119.914 -1.185 0.000 2.350 241 V HA 0.266 4.423 4.120 0.062 0.000 0.285 241 V C 0.295 175.847 176.094 -0.904 0.000 1.014 241 V CA -0.652 61.154 62.300 -0.823 0.000 0.831 241 V CB 0.987 32.404 31.823 -0.676 0.000 1.000 241 V HN 0.667 nan 8.190 nan 0.000 0.433 242 I N 4.854 125.175 120.570 -0.416 0.000 2.668 242 I HA 0.311 4.518 4.170 0.062 0.000 0.285 242 I C 1.456 177.549 176.117 -0.040 0.000 1.168 242 I CA 1.493 62.727 61.300 -0.110 0.000 1.424 242 I CB 0.349 38.379 38.000 0.050 0.000 1.377 242 I HN 0.940 nan 8.210 nan 0.000 0.560 243 G N 4.086 112.880 108.800 -0.009 0.000 2.194 243 G HA2 -0.226 3.772 3.960 0.062 0.000 0.236 243 G HA3 -0.226 3.772 3.960 0.062 0.000 0.236 243 G C -0.076 174.898 174.900 0.123 0.000 0.987 243 G CA 0.135 45.299 45.100 0.106 0.000 0.635 243 G HN 0.599 nan 8.290 nan 0.000 0.520 244 E N -0.590 119.508 120.200 -0.171 0.000 2.445 244 E HA 0.838 5.225 4.350 0.062 0.000 0.273 244 E C -0.654 175.661 176.600 -0.474 0.000 0.961 244 E CA -0.808 55.376 56.400 -0.360 0.000 0.807 244 E CB 1.528 30.800 29.700 -0.713 0.000 1.362 244 E HN 0.327 nan 8.360 nan 0.000 0.453 245 I N 1.460 121.794 120.570 -0.395 0.000 2.647 245 I HA 0.361 4.568 4.170 0.062 0.000 0.295 245 I C -0.647 175.362 176.117 -0.180 0.000 1.078 245 I CA -0.866 60.226 61.300 -0.346 0.000 1.048 245 I CB 1.696 39.616 38.000 -0.133 0.000 1.239 245 I HN 0.431 nan 8.210 nan 0.000 0.421 246 F N 4.018 123.958 119.950 -0.017 0.000 2.466 246 F HA 0.090 4.647 4.527 0.051 0.000 0.363 246 F C 1.215 177.073 175.800 0.097 0.000 1.109 246 F CA -0.520 57.536 58.000 0.093 0.000 1.161 246 F CB 0.544 39.613 39.000 0.115 0.000 1.117 246 F HN 0.550 nan 8.300 nan 0.000 0.539 247 D N 2.518 123.112 120.400 0.325 0.000 2.117 247 D HA -0.060 4.617 4.640 0.062 0.000 0.198 247 D C 0.447 176.835 176.300 0.146 0.000 0.982 247 D CA 1.571 55.682 54.000 0.185 0.000 0.828 247 D CB 0.250 41.142 40.800 0.153 0.000 0.967 247 D HN 0.460 nan 8.370 nan 0.000 0.464 248 K N -0.161 120.336 120.400 0.162 0.000 2.464 248 K HA 0.567 4.924 4.320 0.062 0.000 0.253 248 K C -1.302 175.347 176.600 0.083 0.000 0.933 248 K CA -0.649 55.684 56.287 0.076 0.000 0.801 248 K CB 3.690 36.202 32.500 0.019 0.000 1.271 248 K HN -0.301 nan 8.250 nan 0.000 0.430 249 V N 2.900 122.829 119.914 0.025 0.000 2.524 249 V HA 0.236 4.393 4.120 0.062 0.000 0.297 249 V C -1.444 174.656 176.094 0.009 0.000 1.035 249 V CA -0.904 61.419 62.300 0.038 0.000 0.867 249 V CB 1.126 32.988 31.823 0.065 0.000 1.004 249 V HN 0.629 nan 8.190 nan 0.000 0.426 250 Y N 3.613 123.885 120.300 -0.048 0.000 2.613 250 Y HA 0.280 4.864 4.550 0.056 0.000 0.354 250 Y C 0.694 176.580 175.900 -0.024 0.000 1.063 250 Y CA -0.442 57.639 58.100 -0.032 0.000 1.384 250 Y CB 0.741 39.175 38.460 -0.044 0.000 1.199 250 Y HN 0.438 nan 8.280 nan 0.000 0.517 251 V N 4.749 124.708 119.914 0.074 0.000 2.555 251 V HA -0.189 3.969 4.120 0.062 0.000 0.299 251 V C 0.884 177.018 176.094 0.066 0.000 1.012 251 V CA 0.413 62.750 62.300 0.063 0.000 1.180 251 V CB -0.417 31.430 31.823 0.042 0.000 0.887 251 V HN 0.899 nan 8.190 nan 0.000 0.476 252 E N 3.270 123.505 120.200 0.059 0.000 2.883 252 E HA -0.329 4.058 4.350 0.062 0.000 0.271 252 E C 1.298 177.913 176.600 0.025 0.000 1.049 252 E CA 0.585 57.012 56.400 0.046 0.000 0.817 252 E CB -1.422 28.308 29.700 0.049 0.000 1.407 252 E HN 1.502 nan 8.360 nan 0.000 0.434 253 G N -1.423 107.396 108.800 0.031 0.000 2.179 253 G HA2 -0.315 3.682 3.960 0.062 0.000 0.260 253 G HA3 -0.315 3.682 3.960 0.062 0.000 0.260 253 G C 0.523 175.417 174.900 -0.011 0.000 0.977 253 G CA 0.527 45.616 45.100 -0.018 0.000 0.641 253 G HN 0.724 nan 8.290 nan 0.000 0.533 254 G N -0.766 108.067 108.800 0.055 0.000 2.509 254 G HA2 0.513 4.510 3.960 0.062 0.000 0.269 254 G HA3 0.513 4.510 3.960 0.062 0.000 0.269 254 G C 0.899 175.891 174.900 0.153 0.000 1.416 254 G CA 0.569 45.714 45.100 0.075 0.000 1.052 254 G HN 0.410 nan 8.290 nan 0.000 0.542 255 K N -1.511 118.958 120.400 0.116 0.000 2.167 255 K HA 0.072 4.429 4.320 0.062 0.000 0.203 255 K C 0.900 177.518 176.600 0.029 0.000 1.052 255 K CA -0.235 56.120 56.287 0.112 0.000 0.956 255 K CB -0.268 32.278 32.500 0.077 0.000 0.735 255 K HN 0.178 nan 8.250 nan 0.000 0.451 256 L N 2.231 123.462 121.223 0.013 0.000 2.499 256 L HA 0.121 4.498 4.340 0.062 0.000 0.273 256 L C -0.564 176.238 176.870 -0.113 0.000 1.195 256 L CA 0.827 55.646 54.840 -0.035 0.000 0.882 256 L CB 0.410 42.468 42.059 -0.003 0.000 1.133 256 L HN 0.074 nan 8.230 nan 0.000 0.483 257 I N 5.402 125.873 120.570 -0.166 0.000 2.389 257 I HA 0.311 4.518 4.170 0.062 0.000 0.288 257 I C -0.036 176.007 176.117 -0.124 0.000 0.999 257 I CA -0.435 60.714 61.300 -0.252 0.000 1.129 257 I CB 1.511 39.280 38.000 -0.385 0.000 1.288 257 I HN 0.670 nan 8.210 nan 0.000 0.444 258 N N 4.766 123.419 118.700 -0.078 0.000 2.477 258 N HA 0.503 5.280 4.740 0.062 0.000 0.284 258 N C -1.177 174.337 175.510 0.006 0.000 1.182 258 N CA -0.577 52.464 53.050 -0.014 0.000 0.949 258 N CB 1.552 40.055 38.487 0.027 0.000 1.204 258 N HN 0.549 nan 8.380 nan 0.000 0.526 259 E N 0.374 120.593 120.200 0.032 0.000 2.340 259 E HA 0.257 4.644 4.350 0.062 0.000 0.273 259 E C -1.343 175.299 176.600 0.070 0.000 0.891 259 E CA -0.778 55.653 56.400 0.052 0.000 0.757 259 E CB 1.698 31.414 29.700 0.027 0.000 1.231 259 E HN 0.685 nan 8.360 nan 0.000 0.439 260 N N -0.057 118.698 118.700 0.091 0.000 2.726 260 N HA -0.153 4.624 4.740 0.062 0.000 0.253 260 N C -1.315 174.240 175.510 0.075 0.000 1.059 260 N CA -0.079 53.014 53.050 0.071 0.000 0.701 260 N CB -0.752 37.760 38.487 0.042 0.000 0.899 260 N HN 0.043 nan 8.380 nan 0.000 0.548 261 V N 1.290 121.284 119.914 0.133 0.000 2.459 261 V HA 0.146 4.303 4.120 0.062 0.000 0.295 261 V C 1.359 177.488 176.094 0.058 0.000 1.029 261 V CA -0.445 61.942 62.300 0.146 0.000 0.874 261 V CB 1.800 33.777 31.823 0.256 0.000 0.985 261 V HN 0.377 nan 8.190 nan 0.000 0.438 262 Q N 2.895 122.693 119.800 -0.004 0.000 2.250 262 Q HA 0.118 4.496 4.340 0.062 0.000 0.200 262 Q C 0.747 176.747 176.000 0.000 0.000 0.941 262 Q CA 0.795 56.546 55.803 -0.086 0.000 0.872 262 Q CB 0.623 29.336 28.738 -0.042 0.000 0.965 262 Q HN 0.576 nan 8.270 nan 0.000 0.480 263 S N 0.526 116.293 115.700 0.111 0.000 2.649 263 S HA 0.374 4.881 4.470 0.062 0.000 0.274 263 S C -0.882 173.883 174.600 0.275 0.000 1.176 263 S CA -0.529 57.804 58.200 0.222 0.000 0.988 263 S CB 1.760 64.987 63.200 0.044 0.000 1.071 263 S HN 0.367 nan 8.310 nan 0.000 0.478 264 T N 2.849 117.647 114.554 0.406 0.000 2.918 264 T HA 0.656 5.044 4.350 0.062 0.000 0.286 264 T C -0.150 174.707 174.700 0.261 0.000 1.026 264 T CA -0.942 61.335 62.100 0.296 0.000 1.031 264 T CB 0.787 69.818 68.868 0.271 0.000 1.046 264 T HN 0.498 nan 8.240 nan 0.000 0.479 265 I N 2.325 123.003 120.570 0.180 0.000 2.441 265 I HA 0.288 4.496 4.170 0.062 0.000 0.287 265 I C -0.213 175.987 176.117 0.137 0.000 1.049 265 I CA -0.797 60.595 61.300 0.153 0.000 1.381 265 I CB 1.145 39.210 38.000 0.109 0.000 1.409 265 I HN 0.491 nan 8.210 nan 0.000 0.523 266 V N 9.032 129.028 119.914 0.137 0.000 2.326 266 V HA 0.288 4.445 4.120 0.062 0.000 0.281 266 V C -2.171 173.969 176.094 0.077 0.000 1.015 266 V CA -1.762 60.593 62.300 0.092 0.000 0.823 266 V CB 1.544 33.413 31.823 0.078 0.000 1.009 266 V HN 0.597 nan 8.190 nan 0.000 0.436 267 P HA 0.151 nan 4.420 nan 0.000 0.269 267 P C -0.145 177.183 177.300 0.046 0.000 1.217 267 P CA 0.037 63.172 63.100 0.058 0.000 0.783 267 P CB 0.551 32.288 31.700 0.061 0.000 0.898 268 A N 2.124 124.967 122.820 0.038 0.000 2.477 268 A HA 0.438 4.795 4.320 0.062 0.000 0.246 268 A C 1.491 179.099 177.584 0.039 0.000 1.078 268 A CA 0.523 52.569 52.037 0.015 0.000 0.770 268 A CB -1.380 17.626 19.000 0.010 0.000 1.011 268 A HN 0.868 nan 8.150 nan 0.000 0.494 269 G N 1.318 110.126 108.800 0.015 0.000 2.187 269 G HA2 0.029 4.026 3.960 0.062 0.000 0.261 269 G HA3 0.029 4.026 3.960 0.062 0.000 0.261 269 G C 0.767 175.777 174.900 0.183 0.000 1.000 269 G CA 1.021 46.189 45.100 0.112 0.000 0.718 269 G HN 1.898 nan 8.290 nan 0.000 0.519 270 G N -1.361 107.497 108.800 0.095 0.000 2.932 270 G HA2 0.970 4.968 3.960 0.062 0.000 0.283 270 G HA3 0.970 4.968 3.960 0.062 0.000 0.283 270 G C -0.064 174.863 174.900 0.045 0.000 1.336 270 G CA 0.553 45.711 45.100 0.096 0.000 1.056 270 G HN 1.637 nan 8.290 nan 0.000 0.522 271 S N -2.271 113.445 115.700 0.026 0.000 2.819 271 S HA 0.915 5.422 4.470 0.062 0.000 0.299 271 S C -0.678 173.912 174.600 -0.017 0.000 1.192 271 S CA -0.031 58.164 58.200 -0.008 0.000 0.847 271 S CB 1.581 64.769 63.200 -0.020 0.000 1.224 271 S HN 2.347 nan 8.310 nan 0.000 0.537 272 A N -0.082 122.710 122.820 -0.047 0.000 2.599 272 A HA 0.727 5.084 4.320 0.062 0.000 0.294 272 A C -1.778 175.749 177.584 -0.095 0.000 1.055 272 A CA -0.744 51.266 52.037 -0.045 0.000 0.683 272 A CB 0.770 19.743 19.000 -0.045 0.000 1.278 272 A HN 0.877 nan 8.150 nan 0.000 0.412 273 I N 1.756 122.283 120.570 -0.072 0.000 2.418 273 I HA 0.551 4.758 4.170 0.062 0.000 0.287 273 I C -0.446 175.614 176.117 -0.095 0.000 1.008 273 I CA -1.067 60.127 61.300 -0.177 0.000 1.104 273 I CB 1.946 39.720 38.000 -0.376 0.000 1.264 273 I HN 0.632 nan 8.210 nan 0.000 0.438 274 V N 2.150 121.938 119.914 -0.210 0.000 2.680 274 V HA 0.666 4.823 4.120 0.062 0.000 0.309 274 V C -0.686 175.359 176.094 -0.082 0.000 1.052 274 V CA -0.452 61.716 62.300 -0.220 0.000 0.908 274 V CB 2.009 33.420 31.823 -0.686 0.000 1.001 274 V HN 0.767 nan 8.190 nan 0.000 0.431 275 E N 3.605 123.837 120.200 0.054 0.000 2.256 275 E HA 0.746 5.133 4.350 0.062 0.000 0.268 275 E C -1.653 175.082 176.600 0.225 0.000 0.877 275 E CA -0.470 55.943 56.400 0.023 0.000 0.757 275 E CB 2.528 32.240 29.700 0.021 0.000 1.183 275 E HN 0.823 nan 8.360 nan 0.000 0.418 276 F N 0.051 120.052 119.950 0.085 0.000 2.641 276 F HA 0.512 5.075 4.527 0.060 0.000 0.308 276 F C -1.134 174.679 175.800 0.022 0.000 1.105 276 F CA -1.242 56.808 58.000 0.083 0.000 0.964 276 F CB 1.140 40.221 39.000 0.136 0.000 1.294 276 F HN 0.082 nan 8.300 nan 0.000 0.442 277 K N 2.524 123.033 120.400 0.182 0.000 2.211 277 K HA 0.622 4.979 4.320 0.062 0.000 0.275 277 K C -1.489 175.186 176.600 0.125 0.000 1.024 277 K CA -0.665 55.666 56.287 0.072 0.000 0.887 277 K CB 1.624 34.154 32.500 0.050 0.000 1.084 277 K HN 0.737 nan 8.250 nan 0.000 0.463 278 V N 5.619 125.574 119.914 0.067 0.000 2.322 278 V HA 0.037 4.195 4.120 0.062 0.000 0.258 278 V C -0.026 176.083 176.094 0.025 0.000 1.074 278 V CA -0.434 61.875 62.300 0.015 0.000 0.909 278 V CB 0.590 32.391 31.823 -0.036 0.000 1.090 278 V HN 0.849 nan 8.190 nan 0.000 0.486 279 D N 3.494 123.917 120.400 0.038 0.000 2.349 279 D HA 0.123 4.800 4.640 0.062 0.000 0.215 279 D C 0.513 176.856 176.300 0.071 0.000 1.016 279 D CA 0.292 54.322 54.000 0.050 0.000 0.870 279 D CB 0.592 41.419 40.800 0.045 0.000 0.917 279 D HN 0.566 nan 8.370 nan 0.000 0.524 280 I N -1.729 118.906 120.570 0.109 0.000 2.619 280 I HA 0.479 4.686 4.170 0.062 0.000 0.292 280 I C -3.025 173.220 176.117 0.212 0.000 1.100 280 I CA -2.676 58.705 61.300 0.136 0.000 1.043 280 I CB 2.654 40.730 38.000 0.126 0.000 1.239 280 I HN -0.380 nan 8.210 nan 0.000 0.420 281 P HA 0.445 nan 4.420 nan 0.000 0.269 281 P C -0.112 177.272 177.300 0.140 0.000 1.217 281 P CA 0.467 63.661 63.100 0.156 0.000 0.783 281 P CB 0.524 32.277 31.700 0.087 0.000 0.898 282 G N 0.471 109.331 108.800 0.100 0.000 2.357 282 G HA2 0.015 4.012 3.960 0.062 0.000 0.289 282 G HA3 0.015 4.012 3.960 0.062 0.000 0.289 282 G C -1.776 173.026 174.900 -0.164 0.000 1.302 282 G CA -0.796 44.247 45.100 -0.095 0.000 0.936 282 G HN 0.456 nan 8.290 nan 0.000 0.513 283 N N 0.152 118.651 118.700 -0.335 0.000 2.424 283 N HA 0.558 5.335 4.740 0.062 0.000 0.271 283 N C -1.476 173.757 175.510 -0.462 0.000 0.985 283 N CA -0.113 52.796 53.050 -0.235 0.000 0.921 283 N CB 1.377 39.793 38.487 -0.119 0.000 1.149 283 N HN 0.402 nan 8.380 nan 0.000 0.492 284 Y N -0.045 120.244 120.300 -0.017 0.000 2.352 284 Y HA 0.293 4.879 4.550 0.061 0.000 0.339 284 Y C 1.047 176.911 175.900 -0.061 0.000 0.992 284 Y CA -0.815 57.253 58.100 -0.054 0.000 1.100 284 Y CB 1.762 40.184 38.460 -0.064 0.000 1.192 284 Y HN 0.268 nan 8.280 nan 0.000 0.458 285 T N 4.740 119.308 114.554 0.023 0.000 2.770 285 T HA 0.605 4.992 4.350 0.062 0.000 0.283 285 T C -0.724 173.945 174.700 -0.053 0.000 0.988 285 T CA -0.836 61.262 62.100 -0.002 0.000 0.957 285 T CB -0.066 68.805 68.868 0.006 0.000 0.930 285 T HN 0.560 nan 8.240 nan 0.000 0.443 286 L N 5.115 126.302 121.223 -0.060 0.000 2.349 286 L HA 0.801 5.178 4.340 0.062 0.000 0.275 286 L C 0.317 177.214 176.870 0.046 0.000 1.115 286 L CA -0.989 53.764 54.840 -0.146 0.000 0.820 286 L CB 0.619 42.561 42.059 -0.194 0.000 1.135 286 L HN 0.629 nan 8.230 nan 0.000 0.445 287 V N -1.541 118.388 119.914 0.025 0.000 3.206 287 V HA 0.501 4.658 4.120 0.062 0.000 0.305 287 V C -1.305 174.939 176.094 0.250 0.000 1.257 287 V CA -0.885 61.515 62.300 0.167 0.000 1.057 287 V CB 2.307 34.080 31.823 -0.084 0.000 1.075 287 V HN 0.737 nan 8.190 nan 0.000 0.443 288 D N 0.624 121.141 120.400 0.195 0.000 2.313 288 D HA 0.255 4.932 4.640 0.062 0.000 0.239 288 D C 0.546 176.918 176.300 0.120 0.000 1.142 288 D CA 0.022 54.151 54.000 0.215 0.000 0.847 288 D CB 0.968 41.830 40.800 0.104 0.000 1.082 288 D HN 0.807 nan 8.370 nan 0.000 0.480 289 H N 2.493 121.627 119.070 0.107 0.000 2.563 289 H HA 0.027 4.619 4.556 0.060 0.000 0.272 289 H C -0.028 175.330 175.328 0.050 0.000 1.005 289 H CA 0.396 56.469 56.048 0.043 0.000 1.171 289 H CB 0.431 30.171 29.762 -0.036 0.000 1.351 289 H HN 0.161 nan 8.280 nan 0.000 0.602 290 S N 2.098 117.905 115.700 0.178 0.000 4.139 290 S HA 0.036 4.544 4.470 0.062 0.000 0.215 290 S C 1.777 176.453 174.600 0.127 0.000 1.390 290 S CA -0.444 57.853 58.200 0.163 0.000 0.885 290 S CB -0.352 62.927 63.200 0.131 0.000 1.560 290 S HN 0.308 nan 8.310 nan 0.000 0.449 291 I N 1.457 122.084 120.570 0.095 0.000 2.210 291 I HA -0.293 3.914 4.170 0.062 0.000 0.249 291 I C 1.644 177.746 176.117 -0.025 0.000 1.047 291 I CA 1.960 63.253 61.300 -0.011 0.000 1.323 291 I CB -0.880 37.078 38.000 -0.068 0.000 1.017 291 I HN 0.520 nan 8.210 nan 0.000 0.427 292 F N 0.545 120.531 119.950 0.061 0.000 2.365 292 F HA -0.126 4.435 4.527 0.057 0.000 0.300 292 F C 2.529 178.329 175.800 0.001 0.000 1.090 292 F CA 0.857 58.887 58.000 0.050 0.000 1.408 292 F CB -0.419 38.594 39.000 0.023 0.000 1.060 292 F HN 0.079 nan 8.300 nan 0.000 0.534 293 R N -0.125 120.441 120.500 0.110 0.000 2.092 293 R HA -0.073 4.305 4.340 0.062 0.000 0.231 293 R C 2.434 178.676 176.300 -0.096 0.000 1.119 293 R CA 1.133 57.234 56.100 0.002 0.000 0.970 293 R CB -0.660 29.631 30.300 -0.015 0.000 0.864 293 R HN 0.264 nan 8.270 nan 0.000 0.440 294 A N 0.685 123.411 122.820 -0.156 0.000 1.854 294 A HA -0.069 4.288 4.320 0.062 0.000 0.214 294 A C 1.642 178.928 177.584 -0.497 0.000 1.192 294 A CA 1.022 52.836 52.037 -0.371 0.000 0.611 294 A CB -0.445 18.243 19.000 -0.520 0.000 0.832 294 A HN 0.239 nan 8.150 nan 0.000 0.442 295 F N -0.096 119.784 119.950 -0.117 0.000 2.797 295 F HA 0.161 4.725 4.527 0.061 0.000 0.302 295 F C 1.811 177.568 175.800 -0.071 0.000 1.130 295 F CA 0.371 58.304 58.000 -0.112 0.000 1.387 295 F CB 0.230 39.121 39.000 -0.181 0.000 1.107 295 F HN 0.259 nan 8.300 nan 0.000 0.577 296 N N -0.735 118.002 118.700 0.062 0.000 2.266 296 N HA 0.080 4.858 4.740 0.062 0.000 0.217 296 N C 1.069 176.566 175.510 -0.023 0.000 1.211 296 N CA 0.259 53.347 53.050 0.064 0.000 0.881 296 N CB 0.463 39.052 38.487 0.170 0.000 1.153 296 N HN 0.251 nan 8.380 nan 0.000 0.489 297 K N 0.138 120.506 120.400 -0.053 0.000 2.402 297 K HA 0.264 4.621 4.320 0.062 0.000 0.204 297 K C 0.633 177.190 176.600 -0.072 0.000 1.056 297 K CA 0.359 56.578 56.287 -0.113 0.000 1.069 297 K CB 1.734 34.168 32.500 -0.109 0.000 0.888 297 K HN 0.143 nan 8.250 nan 0.000 0.546 298 G N 1.391 110.145 108.800 -0.077 0.000 2.179 298 G HA2 -0.260 3.737 3.960 0.062 0.000 0.220 298 G HA3 -0.260 3.737 3.960 0.062 0.000 0.220 298 G C 0.366 175.170 174.900 -0.161 0.000 0.990 298 G CA -0.091 44.969 45.100 -0.066 0.000 0.646 298 G HN 0.307 nan 8.290 nan 0.000 0.517 299 A N 0.470 123.131 122.820 -0.265 0.000 3.048 299 A HA 0.668 5.025 4.320 0.062 0.000 0.264 299 A C 0.196 177.623 177.584 -0.262 0.000 1.796 299 A CA 0.702 52.431 52.037 -0.512 0.000 1.445 299 A CB -0.340 18.362 19.000 -0.497 0.000 1.074 299 A HN 1.353 nan 8.150 nan 0.000 0.621 300 L N 1.029 122.222 121.223 -0.050 0.000 2.470 300 L HA 0.766 5.143 4.340 0.062 0.000 0.268 300 L C -0.037 176.967 176.870 0.223 0.000 0.964 300 L CA -0.362 54.514 54.840 0.061 0.000 0.839 300 L CB 1.966 43.911 42.059 -0.190 0.000 1.276 300 L HN 0.452 nan 8.230 nan 0.000 0.403 301 G N 3.096 112.036 108.800 0.233 0.000 2.658 301 G HA2 0.679 4.676 3.960 0.062 0.000 0.292 301 G HA3 0.679 4.676 3.960 0.062 0.000 0.292 301 G C -1.865 173.051 174.900 0.028 0.000 1.320 301 G CA -0.460 44.714 45.100 0.123 0.000 0.933 301 G HN 0.533 nan 8.290 nan 0.000 0.476 302 Q N -0.789 119.010 119.800 -0.001 0.000 2.372 302 Q HA 0.518 4.895 4.340 0.062 0.000 0.273 302 Q C -1.701 174.284 176.000 -0.025 0.000 1.078 302 Q CA -0.872 54.930 55.803 -0.001 0.000 0.806 302 Q CB 3.116 31.858 28.738 0.007 0.000 1.332 302 Q HN 0.372 nan 8.270 nan 0.000 0.435 303 L N 2.078 123.322 121.223 0.034 0.000 2.345 303 L HA 0.432 4.809 4.340 0.062 0.000 0.274 303 L C -1.375 175.585 176.870 0.150 0.000 0.999 303 L CA -0.184 54.684 54.840 0.046 0.000 0.849 303 L CB 1.108 43.233 42.059 0.110 0.000 1.220 303 L HN 0.413 nan 8.230 nan 0.000 0.422 304 K N 4.187 124.644 120.400 0.094 0.000 2.248 304 K HA 0.586 4.943 4.320 0.062 0.000 0.281 304 K C -1.107 175.582 176.600 0.149 0.000 1.054 304 K CA -0.535 55.819 56.287 0.112 0.000 0.903 304 K CB 1.652 34.189 32.500 0.061 0.000 1.077 304 K HN 0.421 nan 8.250 nan 0.000 0.474 305 V N 3.954 123.989 119.914 0.202 0.000 2.334 305 V HA 0.174 4.331 4.120 0.062 0.000 0.281 305 V C -0.000 176.177 176.094 0.138 0.000 1.016 305 V CA -0.781 61.635 62.300 0.193 0.000 0.832 305 V CB 1.092 33.085 31.823 0.282 0.000 0.999 305 V HN 0.752 nan 8.190 nan 0.000 0.439 306 E N 2.471 122.731 120.200 0.101 0.000 2.322 306 E HA 0.780 5.167 4.350 0.062 0.000 0.257 306 E C 0.606 177.248 176.600 0.070 0.000 1.155 306 E CA 0.306 56.751 56.400 0.074 0.000 0.936 306 E CB 1.618 31.354 29.700 0.060 0.000 1.130 306 E HN 0.955 nan 8.360 nan 0.000 0.465 307 G N -0.536 108.297 108.800 0.055 0.000 2.280 307 G HA2 0.298 4.295 3.960 0.062 0.000 0.277 307 G HA3 0.298 4.295 3.960 0.062 0.000 0.277 307 G C -1.637 173.289 174.900 0.043 0.000 1.288 307 G CA -0.463 44.666 45.100 0.049 0.000 1.075 307 G HN 0.688 nan 8.290 nan 0.000 0.480 308 A N -0.566 122.279 122.820 0.041 0.000 2.350 308 A HA 0.801 5.159 4.320 0.062 0.000 0.324 308 A C 0.039 177.645 177.584 0.037 0.000 1.118 308 A CA -0.178 51.880 52.037 0.035 0.000 0.783 308 A CB 1.164 20.180 19.000 0.027 0.000 1.236 308 A HN 0.745 nan 8.150 nan 0.000 0.457 309 E N 1.253 121.472 120.200 0.033 0.000 2.529 309 E HA -0.034 4.353 4.350 0.062 0.000 0.259 309 E C -0.597 176.020 176.600 0.029 0.000 0.966 309 E CA 0.246 56.665 56.400 0.031 0.000 0.937 309 E CB 0.352 30.066 29.700 0.022 0.000 0.923 309 E HN 0.480 nan 8.360 nan 0.000 0.468 310 N N 4.995 123.714 118.700 0.032 0.000 2.626 310 N HA 0.200 4.978 4.740 0.062 0.000 0.249 310 N C -2.350 173.175 175.510 0.025 0.000 1.021 310 N CA -2.215 50.852 53.050 0.028 0.000 0.886 310 N CB 1.396 39.902 38.487 0.032 0.000 1.149 310 N HN 0.132 nan 8.380 nan 0.000 0.517 311 P HA -0.033 nan 4.420 nan 0.000 0.222 311 P C 0.710 178.019 177.300 0.014 0.000 1.147 311 P CA 0.957 64.066 63.100 0.014 0.000 0.790 311 P CB 0.597 32.303 31.700 0.011 0.000 0.780 312 E N -0.808 119.401 120.200 0.016 0.000 2.072 312 E HA -0.124 4.263 4.350 0.062 0.000 0.191 312 E C 1.779 178.389 176.600 0.017 0.000 0.985 312 E CA 0.850 57.259 56.400 0.015 0.000 0.801 312 E CB -0.252 29.457 29.700 0.015 0.000 0.750 312 E HN 0.182 nan 8.360 nan 0.000 0.452 313 I N -0.093 120.490 120.570 0.023 0.000 2.233 313 I HA -0.031 4.176 4.170 0.062 0.000 0.243 313 I C 1.349 177.481 176.117 0.025 0.000 1.093 313 I CA 1.134 62.450 61.300 0.027 0.000 1.380 313 I CB -0.343 37.680 38.000 0.038 0.000 1.067 313 I HN 0.168 nan 8.210 nan 0.000 0.413 314 M N 0.000 119.614 119.600 0.024 0.000 2.572 314 M HA 0.000 4.517 4.480 0.062 0.000 0.227 314 M CA 0.000 55.310 55.300 0.017 0.000 0.988 314 M CB 0.000 32.613 32.600 0.021 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411