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 2qcz_1_B DATA FIRST_RESID 22 DATA SEQUENCE EGFVVKDIHF EGLQRVAVGA ALLSMPVRTG DTVNDEDISN TIRALFATGN DATA SEQUENCE FEDVRVLRDG DTLLVQVKER PTIASITFSG NKSVKDDMLK QNLEASGVRV DATA SEQUENCE GESLDRTTIA DIEKGLEDFY YSVGKYSASV KAVVTPLPRN RVDLKLVFQE DATA SEQUENCE GVSAEIQQIN IVGNHAFTTD ELISHFQLXX XXXXXXXXXX XXXXXQKLAG DATA SEQUENCE DLETLRSYYL DRGYARFNID STQVSLTPDK KGIYVTVNIT EGDQYKLSGV DATA SEQUENCE EVSGNLAGHS AEIEQLTKXE PGELYNGTKV TKMEDDIKKL LGRYGYAYPR DATA SEQUENCE VQSMPEINDA XXTVKLRVNV DAGNRFYVRK 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.625 176.600 0.042 0.000 1.382 22 E CA 0.000 56.417 56.400 0.029 0.000 0.976 22 E CB 0.000 29.716 29.700 0.027 0.000 0.812 23 G N 0.951 109.792 108.800 0.069 0.000 2.339 23 G HA2 0.340 4.300 3.960 -0.000 0.000 0.381 23 G HA3 0.340 4.300 3.960 -0.000 0.000 0.381 23 G C -1.753 173.272 174.900 0.208 0.000 1.400 23 G CA -0.410 44.749 45.100 0.098 0.000 1.002 23 G HN 0.567 nan 8.290 nan 0.000 0.633 24 F N 0.527 120.467 119.950 -0.016 0.000 3.677 24 F HA 0.259 4.786 4.527 -0.001 0.000 0.346 24 F C -0.541 175.247 175.800 -0.021 0.000 0.857 24 F CA -0.996 56.991 58.000 -0.021 0.000 1.665 24 F CB -0.091 38.894 39.000 -0.026 0.000 1.993 24 F HN 0.544 nan 8.300 nan 0.000 0.868 25 V N 5.650 125.575 119.914 0.018 0.000 2.400 25 V HA -0.010 4.110 4.120 -0.000 0.000 0.263 25 V C 0.598 176.477 176.094 -0.358 0.000 1.026 25 V CA 0.181 62.391 62.300 -0.150 0.000 1.077 25 V CB 0.596 32.399 31.823 -0.033 0.000 1.054 25 V HN 0.424 nan 8.190 nan 0.000 0.477 26 V N 7.900 127.471 119.914 -0.572 0.000 2.420 26 V HA 0.046 4.165 4.120 -0.000 0.000 0.274 26 V C 1.477 177.427 176.094 -0.239 0.000 1.003 26 V CA 0.087 62.045 62.300 -0.570 0.000 1.092 26 V CB 0.339 31.878 31.823 -0.474 0.000 1.002 26 V HN 0.784 nan 8.190 nan 0.000 0.473 27 K N 2.738 123.053 120.400 -0.143 0.000 2.426 27 K HA 0.178 4.497 4.320 -0.000 0.000 0.193 27 K C 0.249 176.825 176.600 -0.040 0.000 1.028 27 K CA 0.377 56.629 56.287 -0.059 0.000 1.047 27 K CB 0.070 32.562 32.500 -0.013 0.000 0.821 27 K HN 0.907 nan 8.250 nan 0.000 0.513 28 D N -1.152 119.214 120.400 -0.057 0.000 2.972 28 D HA 0.177 4.816 4.640 -0.000 0.000 0.294 28 D C -1.785 174.504 176.300 -0.019 0.000 1.211 28 D CA -0.641 53.355 54.000 -0.007 0.000 0.732 28 D CB 0.642 41.460 40.800 0.030 0.000 1.257 28 D HN -0.072 nan 8.370 nan 0.000 0.435 29 I N 0.469 121.088 120.570 0.082 0.000 2.692 29 I HA 0.623 4.793 4.170 -0.000 0.000 0.293 29 I C -1.745 174.558 176.117 0.310 0.000 1.200 29 I CA -0.494 60.846 61.300 0.068 0.000 1.036 29 I CB 1.740 39.738 38.000 -0.003 0.000 1.258 29 I HN 0.417 nan 8.210 nan 0.000 0.421 30 H N 5.521 124.522 119.070 -0.115 0.000 2.651 30 H HA 0.713 5.269 4.556 -0.001 0.000 0.353 30 H C -1.576 173.596 175.328 -0.259 0.000 1.178 30 H CA -0.935 55.088 56.048 -0.043 0.000 1.224 30 H CB 1.782 31.527 29.762 -0.027 0.000 1.702 30 H HN 0.483 nan 8.280 nan 0.000 0.550 31 F N 0.041 120.019 119.950 0.046 0.000 2.569 31 F HA 0.382 4.909 4.527 -0.001 0.000 0.312 31 F C -0.189 175.599 175.800 -0.020 0.000 1.109 31 F CA -0.600 57.395 58.000 -0.008 0.000 0.919 31 F CB 1.971 40.953 39.000 -0.030 0.000 1.211 31 F HN 0.359 nan 8.300 nan 0.000 0.446 32 E N 0.784 121.054 120.200 0.118 0.000 2.256 32 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 32 E C 0.272 176.902 176.600 0.050 0.000 0.877 32 E CA -0.323 56.115 56.400 0.064 0.000 0.757 32 E CB 2.104 31.815 29.700 0.018 0.000 1.183 32 E HN 0.850 nan 8.360 nan 0.000 0.418 33 G N 2.472 111.302 108.800 0.050 0.000 2.254 33 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 33 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 33 G C 0.399 175.340 174.900 0.069 0.000 1.003 33 G CA -0.340 44.787 45.100 0.045 0.000 0.622 33 G HN 0.424 nan 8.290 nan 0.000 0.507 34 L N -0.016 121.258 121.223 0.086 0.000 2.489 34 L HA 0.362 4.702 4.340 -0.000 0.000 0.285 34 L C 1.239 178.142 176.870 0.055 0.000 1.259 34 L CA 1.986 56.875 54.840 0.082 0.000 0.828 34 L CB 1.062 43.138 42.059 0.028 0.000 1.094 34 L HN 0.660 nan 8.230 nan 0.000 0.524 35 Q N -0.663 119.167 119.800 0.049 0.000 1.506 35 Q HA -0.022 4.317 4.340 -0.000 0.000 0.144 35 Q C 1.367 177.378 176.000 0.019 0.000 0.496 35 Q CA -0.400 55.420 55.803 0.029 0.000 0.833 35 Q CB -0.265 28.495 28.738 0.038 0.000 0.873 35 Q HN 0.473 nan 8.270 nan 0.000 0.178 36 R N 0.785 121.301 120.500 0.026 0.000 2.148 36 R HA 0.103 4.443 4.340 -0.000 0.000 0.227 36 R C -0.413 175.888 176.300 0.001 0.000 1.103 36 R CA 1.045 57.149 56.100 0.008 0.000 0.983 36 R CB 0.264 30.566 30.300 0.003 0.000 0.874 36 R HN 0.183 nan 8.270 nan 0.000 0.451 37 V N 1.740 121.670 119.914 0.026 0.000 2.439 37 V HA 0.390 4.510 4.120 -0.000 0.000 0.282 37 V C 0.188 176.278 176.094 -0.007 0.000 1.039 37 V CA -0.763 61.550 62.300 0.022 0.000 0.913 37 V CB 1.321 33.202 31.823 0.096 0.000 0.983 37 V HN 0.262 nan 8.190 nan 0.000 0.460 38 A N 4.052 126.851 122.820 -0.036 0.000 2.401 38 A HA 0.474 4.794 4.320 -0.000 0.000 0.259 38 A C 1.216 178.714 177.584 -0.142 0.000 1.103 38 A CA -0.341 51.650 52.037 -0.076 0.000 0.789 38 A CB 0.695 19.659 19.000 -0.061 0.000 1.035 38 A HN 0.824 nan 8.150 nan 0.000 0.491 39 V N 3.478 123.256 119.914 -0.226 0.000 2.370 39 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 39 V C 2.618 178.526 176.094 -0.309 0.000 1.068 39 V CA 2.646 64.693 62.300 -0.422 0.000 1.061 39 V CB -1.522 30.069 31.823 -0.387 0.000 0.656 39 V HN 1.031 nan 8.190 nan 0.000 0.455 40 G N -0.599 108.102 108.800 -0.164 0.000 2.402 40 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.216 40 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.216 40 G C 1.751 176.615 174.900 -0.060 0.000 1.162 40 G CA 0.997 46.040 45.100 -0.095 0.000 0.777 40 G HN 0.632 nan 8.290 nan 0.000 0.539 41 A N 1.405 124.194 122.820 -0.052 0.000 1.858 41 A HA 0.274 4.593 4.320 -0.000 0.000 0.216 41 A C 2.850 180.444 177.584 0.016 0.000 1.190 41 A CA 2.335 54.363 52.037 -0.015 0.000 0.617 41 A CB -1.027 17.965 19.000 -0.013 0.000 0.827 41 A HN 0.866 nan 8.150 nan 0.000 0.443 42 A N -0.929 121.897 122.820 0.011 0.000 1.986 42 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 42 A C 2.101 179.755 177.584 0.116 0.000 1.171 42 A CA 1.935 54.031 52.037 0.097 0.000 0.640 42 A CB -0.536 18.488 19.000 0.040 0.000 0.811 42 A HN 0.513 nan 8.150 nan 0.000 0.451 43 L N -0.851 120.394 121.223 0.037 0.000 2.109 43 L HA 0.045 4.384 4.340 -0.000 0.000 0.207 43 L C 2.326 179.239 176.870 0.073 0.000 1.086 43 L CA 1.328 56.225 54.840 0.094 0.000 0.760 43 L CB -0.448 41.636 42.059 0.041 0.000 0.910 43 L HN 0.401 nan 8.230 nan 0.000 0.437 44 L N -1.103 120.146 121.223 0.043 0.000 2.109 44 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 44 L C 2.551 179.450 176.870 0.048 0.000 1.086 44 L CA 1.303 56.165 54.840 0.036 0.000 0.760 44 L CB -0.512 41.560 42.059 0.021 0.000 0.910 44 L HN 0.432 nan 8.230 nan 0.000 0.437 45 S N -0.917 114.820 115.700 0.063 0.000 2.469 45 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 45 S C 0.979 175.628 174.600 0.082 0.000 0.998 45 S CA 0.502 58.747 58.200 0.075 0.000 0.957 45 S CB -0.403 62.857 63.200 0.101 0.000 0.764 45 S HN 0.247 nan 8.310 nan 0.000 0.514 46 M N 2.949 122.602 119.600 0.087 0.000 2.162 46 M HA 0.244 4.724 4.480 -0.000 0.000 0.356 46 M C -1.604 174.726 176.300 0.050 0.000 1.303 46 M CA -1.899 53.447 55.300 0.076 0.000 1.116 46 M CB 1.187 33.847 32.600 0.100 0.000 1.632 46 M HN 0.011 nan 8.290 nan 0.000 0.469 47 P HA -0.001 nan 4.420 nan 0.000 0.242 47 P C -0.238 177.069 177.300 0.012 0.000 1.197 47 P CA 0.547 63.662 63.100 0.025 0.000 0.765 47 P CB -0.282 31.433 31.700 0.025 0.000 0.936 48 V N -2.999 116.921 119.914 0.010 0.000 3.046 48 V HA 0.771 4.891 4.120 -0.000 0.000 0.316 48 V C -0.563 175.529 176.094 -0.004 0.000 1.104 48 V CA -1.343 60.951 62.300 -0.010 0.000 1.006 48 V CB 2.360 34.164 31.823 -0.032 0.000 1.058 48 V HN -0.173 nan 8.190 nan 0.000 0.440 49 R N 0.235 120.721 120.500 -0.023 0.000 2.663 49 R HA 0.576 4.916 4.340 -0.000 0.000 0.267 49 R C -0.693 175.580 176.300 -0.044 0.000 1.038 49 R CA -0.553 55.539 56.100 -0.013 0.000 0.886 49 R CB 2.082 32.381 30.300 -0.001 0.000 1.249 49 R HN 0.934 nan 8.270 nan 0.000 0.463 50 T N 0.831 115.364 114.554 -0.034 0.000 2.934 50 T HA 0.177 4.527 4.350 -0.000 0.000 0.321 50 T C 1.351 176.013 174.700 -0.064 0.000 1.080 50 T CA 1.652 63.718 62.100 -0.057 0.000 1.132 50 T CB 0.409 69.263 68.868 -0.024 0.000 1.039 50 T HN 0.896 nan 8.240 nan 0.000 0.543 51 G N 2.320 111.066 108.800 -0.090 0.000 2.299 51 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 51 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 51 G C -0.120 174.729 174.900 -0.085 0.000 1.027 51 G CA 0.017 45.072 45.100 -0.074 0.000 0.619 51 G HN 0.720 nan 8.290 nan 0.000 0.513 52 D N 1.528 121.870 120.400 -0.096 0.000 2.339 52 D HA 0.504 5.143 4.640 -0.000 0.000 0.245 52 D C 0.496 176.718 176.300 -0.130 0.000 1.115 52 D CA 0.615 54.562 54.000 -0.088 0.000 0.917 52 D CB 0.941 41.699 40.800 -0.070 0.000 1.192 52 D HN 0.191 nan 8.370 nan 0.000 0.428 53 T N 0.432 114.932 114.554 -0.089 0.000 2.727 53 T HA 0.386 4.735 4.350 -0.000 0.000 0.298 53 T C 0.292 174.956 174.700 -0.060 0.000 0.942 53 T CA -0.705 61.345 62.100 -0.084 0.000 0.997 53 T CB 0.570 69.421 68.868 -0.027 0.000 0.917 53 T HN -0.015 nan 8.240 nan 0.000 0.487 54 V N 4.453 124.310 119.914 -0.094 0.000 2.612 54 V HA 0.621 4.740 4.120 -0.000 0.000 0.301 54 V C -0.023 176.148 176.094 0.128 0.000 1.046 54 V CA -0.917 61.377 62.300 -0.010 0.000 0.946 54 V CB 1.632 33.414 31.823 -0.068 0.000 1.003 54 V HN 1.066 nan 8.190 nan 0.000 0.459 55 N N 0.646 119.406 118.700 0.099 0.000 2.831 55 N HA 0.380 5.120 4.740 -0.000 0.000 0.276 55 N C 0.118 175.671 175.510 0.071 0.000 1.416 55 N CA -0.819 52.291 53.050 0.099 0.000 0.799 55 N CB 0.627 39.151 38.487 0.062 0.000 1.554 55 N HN 0.274 nan 8.380 nan 0.000 0.541 56 D N -0.285 120.143 120.400 0.048 0.000 2.157 56 D HA -0.185 4.454 4.640 -0.000 0.000 0.191 56 D C 1.221 177.539 176.300 0.031 0.000 1.004 56 D CA 1.490 55.509 54.000 0.032 0.000 0.854 56 D CB 0.026 40.837 40.800 0.018 0.000 0.936 56 D HN 0.529 nan 8.370 nan 0.000 0.446 57 E N 0.430 120.647 120.200 0.029 0.000 2.077 57 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 57 E C 1.689 178.306 176.600 0.027 0.000 0.989 57 E CA 1.005 57.421 56.400 0.026 0.000 0.800 57 E CB -0.231 29.482 29.700 0.023 0.000 0.746 57 E HN 0.406 nan 8.360 nan 0.000 0.452 58 D N 0.592 121.010 120.400 0.029 0.000 2.097 58 D HA -0.093 4.546 4.640 -0.000 0.000 0.197 58 D C 2.157 178.471 176.300 0.023 0.000 0.984 58 D CA 0.625 54.639 54.000 0.023 0.000 0.826 58 D CB -0.367 40.444 40.800 0.018 0.000 0.973 58 D HN 0.197 nan 8.370 nan 0.000 0.460 59 I N 0.442 121.031 120.570 0.031 0.000 2.286 59 I HA -0.235 3.934 4.170 -0.000 0.000 0.248 59 I C 2.316 178.445 176.117 0.019 0.000 1.115 59 I CA 0.809 62.123 61.300 0.023 0.000 1.392 59 I CB -0.189 37.830 38.000 0.033 0.000 1.065 59 I HN -0.091 nan 8.210 nan 0.000 0.418 60 S N 0.549 116.266 115.700 0.029 0.000 2.423 60 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 60 S C 1.749 176.379 174.600 0.049 0.000 1.014 60 S CA 1.062 59.286 58.200 0.040 0.000 0.965 60 S CB -0.241 62.982 63.200 0.039 0.000 0.785 60 S HN 0.435 nan 8.310 nan 0.000 0.495 61 N N 0.549 119.273 118.700 0.039 0.000 2.207 61 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 61 N C 2.047 177.584 175.510 0.046 0.000 1.020 61 N CA 1.594 54.671 53.050 0.045 0.000 0.858 61 N CB -0.820 37.688 38.487 0.035 0.000 0.991 61 N HN 0.496 nan 8.380 nan 0.000 0.427 62 T N 1.142 115.712 114.554 0.027 0.000 2.788 62 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 62 T C 2.055 176.759 174.700 0.006 0.000 1.044 62 T CA 0.719 62.829 62.100 0.016 0.000 1.139 62 T CB -0.221 68.641 68.868 -0.009 0.000 0.867 62 T HN 0.112 nan 8.240 nan 0.000 0.454 63 I N 0.133 120.705 120.570 0.002 0.000 2.226 63 I HA -0.106 4.063 4.170 -0.000 0.000 0.245 63 I C 3.088 179.264 176.117 0.098 0.000 1.100 63 I CA 1.408 62.695 61.300 -0.021 0.000 1.374 63 I CB -0.437 37.580 38.000 0.029 0.000 1.057 63 I HN 0.245 nan 8.210 nan 0.000 0.413 64 R N 0.884 121.478 120.500 0.156 0.000 2.070 64 R HA -0.169 4.171 4.340 -0.000 0.000 0.233 64 R C 2.477 178.896 176.300 0.197 0.000 1.137 64 R CA 1.681 57.909 56.100 0.213 0.000 0.945 64 R CB -0.328 30.053 30.300 0.134 0.000 0.845 64 R HN 0.360 nan 8.270 nan 0.000 0.430 65 A N 0.930 123.828 122.820 0.129 0.000 1.892 65 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 65 A C 2.178 179.862 177.584 0.166 0.000 1.188 65 A CA 1.444 53.554 52.037 0.122 0.000 0.631 65 A CB -0.693 18.359 19.000 0.087 0.000 0.822 65 A HN 0.313 nan 8.150 nan 0.000 0.447 66 L N -2.185 119.127 121.223 0.149 0.000 2.017 66 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 66 L C 2.569 179.678 176.870 0.399 0.000 1.073 66 L CA 1.603 56.586 54.840 0.239 0.000 0.745 66 L CB -0.561 41.469 42.059 -0.048 0.000 0.894 66 L HN 0.454 nan 8.230 nan 0.000 0.432 67 F N -0.327 119.774 119.950 0.252 0.000 2.171 67 F HA -0.242 4.286 4.527 0.002 0.000 0.300 67 F C 2.615 178.492 175.800 0.128 0.000 1.090 67 F CA 0.598 58.729 58.000 0.218 0.000 1.293 67 F CB -0.240 38.836 39.000 0.126 0.000 1.013 67 F HN 0.061 nan 8.300 nan 0.000 0.486 68 A N 0.107 123.107 122.820 0.299 0.000 1.986 68 A HA -0.281 4.038 4.320 -0.000 0.000 0.220 68 A C 2.155 179.802 177.584 0.105 0.000 1.171 68 A CA 2.255 54.388 52.037 0.161 0.000 0.640 68 A CB -1.477 17.596 19.000 0.121 0.000 0.811 68 A HN 0.462 nan 8.150 nan 0.000 0.451 69 T N -3.645 110.969 114.554 0.100 0.000 2.929 69 T HA 0.211 4.561 4.350 -0.000 0.000 0.271 69 T C 1.676 176.337 174.700 -0.064 0.000 1.085 69 T CA 1.449 63.550 62.100 0.002 0.000 1.125 69 T CB -0.692 68.150 68.868 -0.044 0.000 0.874 69 T HN 1.843 nan 8.240 nan 0.000 0.494 70 G N 1.412 110.193 108.800 -0.031 0.000 2.162 70 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 70 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 70 G C 0.881 175.667 174.900 -0.190 0.000 0.976 70 G CA 0.391 45.459 45.100 -0.053 0.000 0.655 70 G HN 0.540 nan 8.290 nan 0.000 0.533 71 N N -0.415 117.990 118.700 -0.492 0.000 2.354 71 N HA 0.129 4.868 4.740 -0.000 0.000 0.179 71 N C 0.419 175.482 175.510 -0.745 0.000 1.021 71 N CA 0.934 53.515 53.050 -0.782 0.000 0.887 71 N CB -0.066 37.610 38.487 -1.352 0.000 0.974 71 N HN 0.466 nan 8.380 nan 0.000 0.437 72 F N -0.061 119.946 119.950 0.094 0.000 2.538 72 F HA 0.339 4.865 4.527 -0.001 0.000 0.325 72 F C 1.587 177.504 175.800 0.195 0.000 1.066 72 F CA -1.230 56.834 58.000 0.108 0.000 0.946 72 F CB 1.315 40.333 39.000 0.031 0.000 1.199 72 F HN -0.175 nan 8.300 nan 0.000 0.473 73 E N -0.290 120.131 120.200 0.368 0.000 2.415 73 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 73 E C -0.770 176.058 176.600 0.380 0.000 1.007 73 E CA 0.394 56.965 56.400 0.285 0.000 0.890 73 E CB 0.486 30.287 29.700 0.168 0.000 0.891 73 E HN 0.601 nan 8.360 nan 0.000 0.496 74 D N -0.673 119.955 120.400 0.381 0.000 2.787 74 D HA 0.217 4.856 4.640 -0.000 0.000 0.215 74 D C -1.800 174.424 176.300 -0.128 0.000 1.246 74 D CA -0.416 53.760 54.000 0.293 0.000 0.798 74 D CB 2.211 43.117 40.800 0.176 0.000 1.649 74 D HN -0.107 nan 8.370 nan 0.000 0.507 75 V N 3.220 122.834 119.914 -0.500 0.000 2.709 75 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 75 V C -0.324 175.545 176.094 -0.375 0.000 1.062 75 V CA -0.752 61.118 62.300 -0.716 0.000 0.901 75 V CB 2.168 33.208 31.823 -1.305 0.000 1.003 75 V HN 0.536 nan 8.190 nan 0.000 0.425 76 R N 2.983 123.318 120.500 -0.275 0.000 2.510 76 R HA 0.744 5.084 4.340 -0.000 0.000 0.294 76 R C -2.141 174.062 176.300 -0.162 0.000 1.056 76 R CA -0.323 55.686 56.100 -0.152 0.000 0.918 76 R CB 2.045 32.288 30.300 -0.096 0.000 1.187 76 R HN 0.537 nan 8.270 nan 0.000 0.437 77 V N 6.958 126.797 119.914 -0.125 0.000 2.376 77 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 77 V C -0.450 175.603 176.094 -0.069 0.000 1.015 77 V CA -0.662 61.566 62.300 -0.119 0.000 0.834 77 V CB 1.120 32.873 31.823 -0.116 0.000 1.001 77 V HN 0.659 nan 8.190 nan 0.000 0.428 78 L N 2.341 123.523 121.223 -0.067 0.000 2.327 78 L HA 0.870 5.209 4.340 -0.000 0.000 0.258 78 L C -0.280 176.572 176.870 -0.030 0.000 1.024 78 L CA -1.274 53.538 54.840 -0.046 0.000 0.825 78 L CB 1.873 43.899 42.059 -0.055 0.000 1.386 78 L HN 0.601 nan 8.230 nan 0.000 0.417 79 R N -0.120 120.352 120.500 -0.047 0.000 2.560 79 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 79 R C -0.858 175.385 176.300 -0.094 0.000 1.074 79 R CA -0.065 55.995 56.100 -0.067 0.000 1.140 79 R CB 0.925 31.015 30.300 -0.350 0.000 1.073 79 R HN 0.853 nan 8.270 nan 0.000 0.527 80 D N 2.014 122.372 120.400 -0.070 0.000 2.968 80 D HA 0.251 4.891 4.640 -0.000 0.000 0.301 80 D C 0.274 176.533 176.300 -0.068 0.000 1.226 80 D CA 0.667 54.620 54.000 -0.078 0.000 0.746 80 D CB 0.444 41.197 40.800 -0.078 0.000 1.278 80 D HN 0.818 nan 8.370 nan 0.000 0.544 81 G N 1.962 110.703 108.800 -0.098 0.000 3.226 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.270 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.270 81 G C 0.602 175.511 174.900 0.016 0.000 1.592 81 G CA 0.375 45.437 45.100 -0.063 0.000 1.055 81 G HN 0.395 nan 8.290 nan 0.000 0.582 82 D N 0.898 121.370 120.400 0.120 0.000 2.454 82 D HA 0.205 4.845 4.640 -0.000 0.000 0.214 82 D C 0.873 177.326 176.300 0.255 0.000 1.088 82 D CA 0.930 55.113 54.000 0.304 0.000 0.855 82 D CB 0.465 41.343 40.800 0.130 0.000 1.025 82 D HN 0.371 nan 8.370 nan 0.000 0.502 83 T N 1.656 116.263 114.554 0.089 0.000 2.907 83 T HA 0.221 4.571 4.350 -0.000 0.000 0.298 83 T C -0.097 174.631 174.700 0.048 0.000 1.017 83 T CA -0.273 61.800 62.100 -0.046 0.000 1.118 83 T CB 1.401 70.101 68.868 -0.279 0.000 0.948 83 T HN -0.130 nan 8.240 nan 0.000 0.531 84 L N 4.472 125.677 121.223 -0.031 0.000 2.262 84 L HA 0.523 4.862 4.340 -0.000 0.000 0.288 84 L C -0.946 175.848 176.870 -0.127 0.000 1.035 84 L CA -0.734 54.091 54.840 -0.024 0.000 0.820 84 L CB 0.861 42.873 42.059 -0.077 0.000 1.204 84 L HN 0.467 nan 8.230 nan 0.000 0.424 85 L N 6.631 127.783 121.223 -0.119 0.000 2.265 85 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 85 L C -0.850 175.884 176.870 -0.228 0.000 1.033 85 L CA -0.133 54.612 54.840 -0.158 0.000 0.814 85 L CB 1.411 43.414 42.059 -0.094 0.000 1.203 85 L HN 0.343 nan 8.230 nan 0.000 0.423 86 V N 5.895 125.570 119.914 -0.398 0.000 2.334 86 V HA 0.388 4.508 4.120 -0.000 0.000 0.267 86 V C 0.073 175.990 176.094 -0.294 0.000 1.040 86 V CA -0.554 61.488 62.300 -0.429 0.000 0.866 86 V CB 0.767 32.146 31.823 -0.740 0.000 1.019 86 V HN 0.743 nan 8.190 nan 0.000 0.468 87 Q N 3.418 123.091 119.800 -0.212 0.000 2.230 87 Q HA 0.777 5.117 4.340 -0.000 0.000 0.253 87 Q C -1.037 174.847 176.000 -0.194 0.000 0.919 87 Q CA -0.562 55.155 55.803 -0.144 0.000 0.908 87 Q CB 2.781 31.459 28.738 -0.101 0.000 1.245 87 Q HN 0.529 nan 8.270 nan 0.000 0.437 88 V N 0.831 120.656 119.914 -0.148 0.000 3.012 88 V HA 0.650 4.770 4.120 -0.000 0.000 0.307 88 V C -0.936 175.125 176.094 -0.056 0.000 1.166 88 V CA -0.818 61.357 62.300 -0.208 0.000 0.974 88 V CB 2.010 33.599 31.823 -0.389 0.000 1.040 88 V HN 0.751 nan 8.190 nan 0.000 0.428 89 K N 2.536 122.936 120.400 -0.000 0.000 2.530 89 K HA 0.604 4.924 4.320 -0.000 0.000 0.230 89 K C -0.085 176.630 176.600 0.192 0.000 1.002 89 K CA -0.579 55.758 56.287 0.084 0.000 1.014 89 K CB 0.706 33.250 32.500 0.074 0.000 1.286 89 K HN 0.811 nan 8.250 nan 0.000 0.480 90 E N 1.292 121.632 120.200 0.233 0.000 2.436 90 E HA 0.058 4.408 4.350 -0.000 0.000 0.262 90 E C -0.230 176.463 176.600 0.154 0.000 1.063 90 E CA -0.260 56.310 56.400 0.284 0.000 0.944 90 E CB 0.707 30.529 29.700 0.203 0.000 0.950 90 E HN 0.463 nan 8.360 nan 0.000 0.444 91 R N 2.291 122.850 120.500 0.100 0.000 2.590 91 R HA 0.110 4.450 4.340 -0.000 0.000 0.274 91 R C -2.128 174.193 176.300 0.034 0.000 1.061 91 R CA -1.433 54.702 56.100 0.057 0.000 1.081 91 R CB -0.202 30.109 30.300 0.017 0.000 0.984 91 R HN 0.299 nan 8.270 nan 0.000 0.448 92 P HA 0.032 nan 4.420 nan 0.000 0.270 92 P C -0.677 176.625 177.300 0.002 0.000 1.223 92 P CA 0.094 63.204 63.100 0.016 0.000 0.785 92 P CB 0.690 32.398 31.700 0.013 0.000 0.923 93 T N 2.075 116.628 114.554 -0.002 0.000 2.824 93 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 93 T C 0.318 175.010 174.700 -0.014 0.000 0.995 93 T CA -0.433 61.661 62.100 -0.010 0.000 1.009 93 T CB 0.300 69.162 68.868 -0.009 0.000 0.955 93 T HN 0.169 nan 8.240 nan 0.000 0.452 94 I N 2.667 123.225 120.570 -0.019 0.000 2.379 94 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 94 I C 1.199 177.301 176.117 -0.025 0.000 1.063 94 I CA -0.295 60.990 61.300 -0.026 0.000 1.351 94 I CB 1.002 38.983 38.000 -0.031 0.000 1.410 94 I HN 0.803 nan 8.210 nan 0.000 0.505 95 A N 4.818 127.622 122.820 -0.026 0.000 2.063 95 A HA 0.183 4.503 4.320 -0.000 0.000 0.211 95 A C 0.732 178.298 177.584 -0.030 0.000 1.177 95 A CA 0.508 52.531 52.037 -0.023 0.000 0.759 95 A CB 0.182 19.171 19.000 -0.018 0.000 0.857 95 A HN 0.692 nan 8.150 nan 0.000 0.468 96 S N -0.521 115.153 115.700 -0.043 0.000 2.652 96 S HA 0.587 5.057 4.470 -0.000 0.000 0.273 96 S C -1.016 173.525 174.600 -0.097 0.000 1.172 96 S CA -0.416 57.750 58.200 -0.057 0.000 1.009 96 S CB 0.308 63.480 63.200 -0.046 0.000 1.094 96 S HN 0.200 nan 8.310 nan 0.000 0.471 97 I N 4.101 124.592 120.570 -0.133 0.000 2.310 97 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 97 I C 0.395 176.264 176.117 -0.413 0.000 1.073 97 I CA -0.226 60.920 61.300 -0.256 0.000 1.216 97 I CB 1.067 38.929 38.000 -0.230 0.000 1.415 97 I HN 0.833 nan 8.210 nan 0.000 0.480 98 T N 2.307 116.629 114.554 -0.385 0.000 2.859 98 T HA 0.662 5.011 4.350 -0.000 0.000 0.281 98 T C -0.535 173.925 174.700 -0.401 0.000 1.005 98 T CA -0.560 61.343 62.100 -0.328 0.000 1.025 98 T CB 1.318 70.121 68.868 -0.108 0.000 0.977 98 T HN 0.101 nan 8.240 nan 0.000 0.458 99 F N 1.110 121.114 119.950 0.090 0.000 2.458 99 F HA 0.731 5.257 4.527 -0.001 0.000 0.330 99 F C 0.817 176.691 175.800 0.123 0.000 1.082 99 F CA -0.807 57.283 58.000 0.149 0.000 0.995 99 F CB 2.224 41.267 39.000 0.072 0.000 1.170 99 F HN 0.726 nan 8.300 nan 0.000 0.478 100 S N 0.490 116.421 115.700 0.385 0.000 2.546 100 S HA 0.585 5.055 4.470 -0.000 0.000 0.272 100 S C 0.172 174.945 174.600 0.289 0.000 1.140 100 S CA 0.146 58.495 58.200 0.247 0.000 0.920 100 S CB 1.369 64.666 63.200 0.161 0.000 1.083 100 S HN 1.372 nan 8.310 nan 0.000 0.476 101 G N 4.063 112.979 108.800 0.195 0.000 2.279 101 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.223 101 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.223 101 G C -0.091 174.910 174.900 0.169 0.000 1.015 101 G CA 0.186 45.401 45.100 0.193 0.000 0.621 101 G HN 1.420 nan 8.290 nan 0.000 0.506 102 N N 0.394 119.158 118.700 0.106 0.000 2.483 102 N HA 0.555 5.295 4.740 -0.000 0.000 0.264 102 N C 0.875 176.369 175.510 -0.028 0.000 1.197 102 N CA 0.237 53.259 53.050 -0.047 0.000 0.927 102 N CB 1.042 39.276 38.487 -0.423 0.000 1.065 102 N HN 0.224 nan 8.380 nan 0.000 0.461 103 K N 1.599 121.992 120.400 -0.011 0.000 2.524 103 K HA 0.145 4.465 4.320 -0.000 0.000 0.210 103 K C 0.958 177.517 176.600 -0.068 0.000 1.340 103 K CA 0.181 56.453 56.287 -0.024 0.000 0.880 103 K CB -0.345 32.161 32.500 0.010 0.000 1.616 103 K HN 0.504 nan 8.250 nan 0.000 0.457 104 S N 1.526 117.180 115.700 -0.076 0.000 2.723 104 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 104 S C 0.248 174.709 174.600 -0.232 0.000 0.967 104 S CA 0.161 58.279 58.200 -0.137 0.000 0.958 104 S CB -0.154 62.964 63.200 -0.137 0.000 0.778 104 S HN -0.019 nan 8.310 nan 0.000 0.537 105 V N 1.821 121.597 119.914 -0.229 0.000 2.668 105 V HA 0.231 4.351 4.120 -0.000 0.000 0.304 105 V C -0.421 175.540 176.094 -0.220 0.000 1.071 105 V CA -1.291 60.850 62.300 -0.265 0.000 0.894 105 V CB 1.998 33.595 31.823 -0.375 0.000 1.008 105 V HN 0.122 nan 8.190 nan 0.000 0.425 106 K N 2.484 122.779 120.400 -0.175 0.000 2.451 106 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 106 K C 0.404 176.855 176.600 -0.248 0.000 1.020 106 K CA -0.220 55.971 56.287 -0.161 0.000 1.008 106 K CB 0.823 33.258 32.500 -0.108 0.000 0.917 106 K HN 0.590 nan 8.250 nan 0.000 0.478 107 D N 2.323 122.576 120.400 -0.245 0.000 2.172 107 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 107 D C 1.052 177.157 176.300 -0.325 0.000 0.999 107 D CA 1.486 55.272 54.000 -0.357 0.000 0.856 107 D CB 0.123 40.891 40.800 -0.053 0.000 0.934 107 D HN 0.510 nan 8.370 nan 0.000 0.453 108 D N -0.403 119.904 120.400 -0.155 0.000 2.078 108 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 108 D C 2.148 178.366 176.300 -0.136 0.000 0.990 108 D CA 0.747 54.691 54.000 -0.094 0.000 0.827 108 D CB -0.192 40.575 40.800 -0.054 0.000 0.975 108 D HN 0.137 nan 8.370 nan 0.000 0.451 109 M N 0.636 120.152 119.600 -0.140 0.000 2.108 109 M HA -0.161 4.319 4.480 -0.000 0.000 0.257 109 M C 2.510 178.666 176.300 -0.240 0.000 1.071 109 M CA 1.080 56.310 55.300 -0.116 0.000 1.093 109 M CB -1.286 31.311 32.600 -0.005 0.000 1.345 109 M HN 0.065 nan 8.290 nan 0.000 0.403 110 L N -0.598 120.423 121.223 -0.338 0.000 1.976 110 L HA -0.230 4.109 4.340 -0.000 0.000 0.209 110 L C 2.655 179.408 176.870 -0.195 0.000 1.071 110 L CA 1.385 55.968 54.840 -0.429 0.000 0.746 110 L CB -0.894 40.563 42.059 -1.003 0.000 0.890 110 L HN 0.314 nan 8.230 nan 0.000 0.432 111 K N 0.256 120.609 120.400 -0.078 0.000 2.107 111 K HA -0.289 4.031 4.320 -0.000 0.000 0.211 111 K C 2.075 178.695 176.600 0.033 0.000 1.049 111 K CA 2.021 58.426 56.287 0.198 0.000 0.927 111 K CB -0.121 32.497 32.500 0.196 0.000 0.714 111 K HN 0.433 nan 8.250 nan 0.000 0.452 112 Q N -0.160 119.604 119.800 -0.060 0.000 2.119 112 Q HA -0.132 4.207 4.340 -0.000 0.000 0.201 112 Q C 2.107 178.026 176.000 -0.136 0.000 0.972 112 Q CA 1.149 56.903 55.803 -0.082 0.000 0.847 112 Q CB -0.199 28.488 28.738 -0.087 0.000 0.903 112 Q HN 0.408 nan 8.270 nan 0.000 0.433 113 N N 1.005 119.547 118.700 -0.263 0.000 2.069 113 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 113 N C 1.836 177.235 175.510 -0.185 0.000 1.031 113 N CA 1.103 53.931 53.050 -0.370 0.000 0.852 113 N CB -0.067 37.914 38.487 -0.843 0.000 1.018 113 N HN 0.214 nan 8.380 nan 0.000 0.423 114 L N 1.141 122.308 121.223 -0.093 0.000 1.994 114 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 114 L C 2.397 179.255 176.870 -0.020 0.000 1.071 114 L CA 1.303 56.136 54.840 -0.013 0.000 0.745 114 L CB -0.623 41.480 42.059 0.072 0.000 0.892 114 L HN 0.224 nan 8.230 nan 0.000 0.431 115 E N 0.155 120.345 120.200 -0.016 0.000 2.147 115 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 115 E C 2.075 178.658 176.600 -0.028 0.000 1.005 115 E CA 1.286 57.675 56.400 -0.018 0.000 0.810 115 E CB -0.199 29.491 29.700 -0.017 0.000 0.736 115 E HN 0.523 nan 8.360 nan 0.000 0.460 116 A N 0.249 123.042 122.820 -0.045 0.000 2.216 116 A HA -0.046 4.273 4.320 -0.000 0.000 0.214 116 A C 1.909 179.474 177.584 -0.032 0.000 1.160 116 A CA 0.949 52.961 52.037 -0.041 0.000 0.725 116 A CB 0.152 19.118 19.000 -0.057 0.000 0.784 116 A HN 0.056 nan 8.150 nan 0.000 0.472 117 S N -2.669 113.013 115.700 -0.030 0.000 2.603 117 S HA 0.429 4.899 4.470 -0.000 0.000 0.232 117 S C 1.364 175.954 174.600 -0.016 0.000 1.016 117 S CA 0.665 58.853 58.200 -0.021 0.000 0.976 117 S CB 0.702 63.890 63.200 -0.020 0.000 0.921 117 S HN 1.345 nan 8.310 nan 0.000 0.516 118 G N 1.326 110.116 108.800 -0.016 0.000 2.475 118 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.209 118 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.209 118 G C 0.278 175.170 174.900 -0.013 0.000 1.127 118 G CA -0.158 44.933 45.100 -0.015 0.000 0.681 118 G HN 0.775 nan 8.290 nan 0.000 0.517 119 V N 4.137 124.045 119.914 -0.010 0.000 2.506 119 V HA 0.490 4.610 4.120 -0.000 0.000 0.296 119 V C 0.470 176.561 176.094 -0.004 0.000 1.004 119 V CA 1.563 63.858 62.300 -0.009 0.000 1.150 119 V CB -0.576 31.245 31.823 -0.004 0.000 0.911 119 V HN 1.164 nan 8.190 nan 0.000 0.476 120 R N 3.901 124.395 120.500 -0.011 0.000 2.633 120 R HA 0.480 4.820 4.340 -0.000 0.000 0.255 120 R C -1.518 174.772 176.300 -0.016 0.000 1.106 120 R CA -1.071 55.024 56.100 -0.008 0.000 0.959 120 R CB 0.984 31.281 30.300 -0.005 0.000 1.259 120 R HN 0.328 nan 8.270 nan 0.000 0.453 121 V N 2.381 122.284 119.914 -0.018 0.000 2.625 121 V HA 0.206 4.326 4.120 -0.000 0.000 0.305 121 V C 1.434 177.517 176.094 -0.017 0.000 1.055 121 V CA 2.134 64.422 62.300 -0.021 0.000 1.209 121 V CB 0.581 32.392 31.823 -0.020 0.000 0.877 121 V HN 1.116 nan 8.190 nan 0.000 0.489 122 G N 3.483 112.272 108.800 -0.018 0.000 2.255 122 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.239 122 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.239 122 G C -0.274 174.615 174.900 -0.019 0.000 1.083 122 G CA 0.009 45.099 45.100 -0.017 0.000 0.826 122 G HN 0.685 nan 8.290 nan 0.000 0.493 123 E N -0.636 119.552 120.200 -0.020 0.000 2.412 123 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 123 E C -0.073 176.513 176.600 -0.023 0.000 0.984 123 E CA -0.217 56.169 56.400 -0.023 0.000 0.788 123 E CB 1.514 31.201 29.700 -0.021 0.000 1.277 123 E HN 0.666 nan 8.360 nan 0.000 0.455 124 S N 1.212 116.896 115.700 -0.027 0.000 2.505 124 S HA 0.252 4.722 4.470 -0.000 0.000 0.276 124 S C 0.314 174.903 174.600 -0.019 0.000 1.274 124 S CA -0.794 57.392 58.200 -0.025 0.000 1.053 124 S CB 0.464 63.641 63.200 -0.038 0.000 0.919 124 S HN 0.429 nan 8.310 nan 0.000 0.490 125 L N 3.737 124.952 121.223 -0.013 0.000 2.259 125 L HA 0.370 4.709 4.340 -0.000 0.000 0.288 125 L C -0.401 176.467 176.870 -0.003 0.000 1.051 125 L CA -0.136 54.697 54.840 -0.011 0.000 0.824 125 L CB 0.716 42.766 42.059 -0.015 0.000 1.206 125 L HN 0.811 nan 8.230 nan 0.000 0.429 126 D N 5.021 125.419 120.400 -0.004 0.000 2.344 126 D HA 0.071 4.710 4.640 -0.000 0.000 0.253 126 D C 1.214 177.515 176.300 0.000 0.000 1.255 126 D CA -0.047 53.956 54.000 0.004 0.000 0.894 126 D CB 0.822 41.622 40.800 -0.001 0.000 1.067 126 D HN 0.568 nan 8.370 nan 0.000 0.492 127 R N 1.490 121.995 120.500 0.007 0.000 2.241 127 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 127 R C 1.759 178.056 176.300 -0.004 0.000 1.101 127 R CA 1.364 57.465 56.100 0.001 0.000 0.995 127 R CB -0.168 30.137 30.300 0.009 0.000 0.870 127 R HN 0.506 nan 8.270 nan 0.000 0.463 128 T N -2.362 112.189 114.554 -0.005 0.000 3.118 128 T HA -0.049 4.300 4.350 -0.000 0.000 0.260 128 T C 1.590 176.279 174.700 -0.017 0.000 1.139 128 T CA 1.196 63.287 62.100 -0.014 0.000 1.085 128 T CB -0.004 68.850 68.868 -0.022 0.000 0.934 128 T HN 0.259 nan 8.240 nan 0.000 0.518 129 T N -1.237 113.308 114.554 -0.016 0.000 3.085 129 T HA 0.344 4.694 4.350 -0.000 0.000 0.264 129 T C 1.633 176.320 174.700 -0.021 0.000 1.019 129 T CA -0.510 61.579 62.100 -0.018 0.000 0.910 129 T CB -0.361 68.498 68.868 -0.016 0.000 1.059 129 T HN 0.145 nan 8.240 nan 0.000 0.542 130 I N 2.543 123.100 120.570 -0.023 0.000 2.145 130 I HA -0.190 3.980 4.170 -0.000 0.000 0.244 130 I C 2.975 179.071 176.117 -0.036 0.000 1.075 130 I CA 1.620 62.902 61.300 -0.030 0.000 1.332 130 I CB -1.733 36.248 38.000 -0.031 0.000 1.033 130 I HN 0.459 nan 8.210 nan 0.000 0.410 131 A N 0.830 123.630 122.820 -0.032 0.000 1.908 131 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 131 A C 1.992 179.556 177.584 -0.034 0.000 1.181 131 A CA 2.330 54.346 52.037 -0.035 0.000 0.627 131 A CB -0.994 17.990 19.000 -0.027 0.000 0.818 131 A HN 0.462 nan 8.150 nan 0.000 0.445 132 D N 0.049 120.433 120.400 -0.026 0.000 2.104 132 D HA -0.155 4.484 4.640 -0.000 0.000 0.194 132 D C 1.676 177.962 176.300 -0.023 0.000 0.994 132 D CA 1.538 55.526 54.000 -0.021 0.000 0.830 132 D CB -0.314 40.477 40.800 -0.016 0.000 0.959 132 D HN 0.522 nan 8.370 nan 0.000 0.452 133 I N 0.825 121.381 120.570 -0.025 0.000 2.335 133 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 133 I C 2.038 178.135 176.117 -0.034 0.000 1.129 133 I CA 1.242 62.530 61.300 -0.020 0.000 1.402 133 I CB -0.266 37.723 38.000 -0.019 0.000 1.069 133 I HN 0.088 nan 8.210 nan 0.000 0.424 134 E N 0.561 120.724 120.200 -0.062 0.000 2.051 134 E HA -0.222 4.128 4.350 -0.000 0.000 0.189 134 E C 2.047 178.590 176.600 -0.094 0.000 0.979 134 E CA 0.739 57.075 56.400 -0.105 0.000 0.803 134 E CB -0.010 29.622 29.700 -0.114 0.000 0.761 134 E HN 0.138 nan 8.360 nan 0.000 0.451 135 K N 0.986 121.348 120.400 -0.064 0.000 2.097 135 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 135 K C 1.912 178.475 176.600 -0.061 0.000 1.049 135 K CA 1.478 57.730 56.287 -0.060 0.000 0.933 135 K CB -0.704 31.778 32.500 -0.031 0.000 0.717 135 K HN 0.170 nan 8.250 nan 0.000 0.442 136 G N 0.488 109.270 108.800 -0.029 0.000 2.418 136 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 136 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 136 G C 1.467 176.402 174.900 0.058 0.000 1.158 136 G CA 0.923 46.024 45.100 0.002 0.000 0.771 136 G HN 0.302 nan 8.290 nan 0.000 0.545 137 L N -0.013 121.255 121.223 0.075 0.000 2.156 137 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 137 L C 2.839 179.800 176.870 0.150 0.000 1.095 137 L CA 0.779 55.763 54.840 0.240 0.000 0.770 137 L CB -0.349 41.864 42.059 0.256 0.000 0.914 137 L HN 0.295 nan 8.230 nan 0.000 0.439 138 E N 0.325 120.477 120.200 -0.080 0.000 2.028 138 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 138 E C 1.715 178.067 176.600 -0.414 0.000 0.988 138 E CA 1.445 57.710 56.400 -0.224 0.000 0.799 138 E CB -0.090 29.488 29.700 -0.204 0.000 0.755 138 E HN 0.399 nan 8.360 nan 0.000 0.447 139 D N 0.473 120.592 120.400 -0.468 0.000 2.133 139 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 139 D C 1.574 177.621 176.300 -0.422 0.000 0.997 139 D CA 0.786 54.316 54.000 -0.783 0.000 0.840 139 D CB -0.409 40.230 40.800 -0.269 0.000 0.947 139 D HN 0.128 nan 8.370 nan 0.000 0.452 140 F N -0.334 119.502 119.950 -0.189 0.000 2.236 140 F HA -0.275 4.251 4.527 -0.001 0.000 0.302 140 F C 1.878 177.704 175.800 0.043 0.000 1.073 140 F CA 1.221 59.206 58.000 -0.024 0.000 1.336 140 F CB -0.139 38.910 39.000 0.083 0.000 1.040 140 F HN 0.058 nan 8.300 nan 0.000 0.507 141 Y N -1.528 118.507 120.300 -0.442 0.000 2.439 141 Y HA -0.246 4.304 4.550 0.001 0.000 0.292 141 Y C 1.919 177.581 175.900 -0.397 0.000 1.130 141 Y CA 0.234 58.057 58.100 -0.461 0.000 1.254 141 Y CB -0.264 38.070 38.460 -0.209 0.000 1.000 141 Y HN 0.056 nan 8.280 nan 0.000 0.554 142 Y N -0.338 119.757 120.300 -0.341 0.000 2.241 142 Y HA -0.296 4.253 4.550 -0.002 0.000 0.286 142 Y C 2.709 178.289 175.900 -0.533 0.000 1.166 142 Y CA 0.928 58.600 58.100 -0.713 0.000 1.203 142 Y CB -1.430 36.734 38.460 -0.493 0.000 0.977 142 Y HN 0.141 nan 8.280 nan 0.000 0.529 143 S N -1.250 114.308 115.700 -0.238 0.000 2.507 143 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 143 S C 1.579 176.021 174.600 -0.264 0.000 0.988 143 S CA 0.872 58.945 58.200 -0.212 0.000 0.944 143 S CB -0.456 62.620 63.200 -0.207 0.000 0.762 143 S HN 0.199 nan 8.310 nan 0.000 0.526 144 V N 0.401 120.098 119.914 -0.361 0.000 3.176 144 V HA 0.548 4.668 4.120 -0.000 0.000 0.332 144 V C 1.224 177.203 176.094 -0.192 0.000 1.414 144 V CA 0.507 62.615 62.300 -0.319 0.000 1.133 144 V CB -0.388 31.127 31.823 -0.514 0.000 1.088 144 V HN 0.741 nan 8.190 nan 0.000 0.473 145 G N 1.456 110.169 108.800 -0.145 0.000 2.179 145 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 145 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 145 G C 0.214 175.195 174.900 0.135 0.000 0.977 145 G CA 0.402 45.548 45.100 0.075 0.000 0.641 145 G HN 0.457 nan 8.290 nan 0.000 0.533 146 K N 0.742 121.134 120.400 -0.013 0.000 2.291 146 K HA 0.431 4.750 4.320 -0.000 0.000 0.242 146 K C 0.193 176.922 176.600 0.215 0.000 1.098 146 K CA -0.666 55.721 56.287 0.167 0.000 1.036 146 K CB 0.172 32.828 32.500 0.260 0.000 1.655 146 K HN 0.374 nan 8.250 nan 0.000 0.432 147 Y N -0.352 120.086 120.300 0.229 0.000 2.529 147 Y HA -0.013 4.536 4.550 -0.001 0.000 0.290 147 Y C 1.730 177.775 175.900 0.242 0.000 1.177 147 Y CA 0.205 58.474 58.100 0.281 0.000 1.305 147 Y CB 0.364 38.810 38.460 -0.023 0.000 1.047 147 Y HN 0.304 nan 8.280 nan 0.000 0.522 148 S N -0.498 115.387 115.700 0.308 0.000 2.503 148 S HA 0.279 4.749 4.470 -0.000 0.000 0.215 148 S C 1.324 176.007 174.600 0.139 0.000 1.003 148 S CA 0.058 58.376 58.200 0.196 0.000 0.910 148 S CB -0.239 63.052 63.200 0.151 0.000 0.790 148 S HN 0.339 nan 8.310 nan 0.000 0.514 149 A N 1.772 124.676 122.820 0.139 0.000 2.615 149 A HA 0.372 4.692 4.320 -0.000 0.000 0.230 149 A C 0.413 177.959 177.584 -0.063 0.000 1.062 149 A CA 0.425 52.465 52.037 0.005 0.000 0.758 149 A CB 0.075 18.989 19.000 -0.144 0.000 0.995 149 A HN 0.242 nan 8.150 nan 0.000 0.511 150 S N -0.007 115.620 115.700 -0.122 0.000 2.572 150 S HA 0.515 4.985 4.470 -0.000 0.000 0.274 150 S C -1.304 173.155 174.600 -0.235 0.000 1.150 150 S CA -0.301 57.819 58.200 -0.134 0.000 0.944 150 S CB 1.391 64.552 63.200 -0.065 0.000 1.071 150 S HN 1.680 nan 8.310 nan 0.000 0.479 151 V N 4.617 124.347 119.914 -0.307 0.000 2.604 151 V HA 0.837 4.957 4.120 -0.000 0.000 0.305 151 V C -1.138 174.762 176.094 -0.322 0.000 1.043 151 V CA -0.640 61.368 62.300 -0.485 0.000 0.888 151 V CB 1.871 33.239 31.823 -0.759 0.000 0.995 151 V HN 0.835 nan 8.190 nan 0.000 0.429 152 K N 5.632 125.856 120.400 -0.294 0.000 2.394 152 K HA 0.796 5.116 4.320 -0.000 0.000 0.260 152 K C -0.464 176.038 176.600 -0.163 0.000 0.967 152 K CA 0.061 56.242 56.287 -0.178 0.000 0.855 152 K CB 1.427 33.858 32.500 -0.115 0.000 1.101 152 K HN 0.893 nan 8.250 nan 0.000 0.433 153 A N 3.637 126.379 122.820 -0.131 0.000 2.328 153 A HA 0.549 4.869 4.320 -0.000 0.000 0.284 153 A C -0.809 176.733 177.584 -0.070 0.000 1.160 153 A CA -0.597 51.379 52.037 -0.101 0.000 0.818 153 A CB 0.617 19.565 19.000 -0.086 0.000 1.087 153 A HN 0.473 nan 8.150 nan 0.000 0.504 154 V N 4.210 124.087 119.914 -0.060 0.000 2.378 154 V HA 0.329 4.449 4.120 -0.000 0.000 0.288 154 V C -0.228 175.841 176.094 -0.042 0.000 1.016 154 V CA -0.487 61.786 62.300 -0.044 0.000 0.840 154 V CB 1.298 33.100 31.823 -0.035 0.000 0.994 154 V HN 0.638 nan 8.190 nan 0.000 0.431 155 V N 4.214 124.107 119.914 -0.034 0.000 2.472 155 V HA 0.620 4.740 4.120 -0.000 0.000 0.290 155 V C 0.244 176.325 176.094 -0.022 0.000 1.037 155 V CA -0.086 62.196 62.300 -0.030 0.000 0.908 155 V CB 2.025 33.833 31.823 -0.025 0.000 0.985 155 V HN 0.942 nan 8.190 nan 0.000 0.454 156 T N 6.950 121.491 114.554 -0.022 0.000 2.928 156 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 156 T C -2.795 171.898 174.700 -0.013 0.000 1.000 156 T CA -0.958 61.133 62.100 -0.016 0.000 0.989 156 T CB 2.317 71.176 68.868 -0.016 0.000 1.005 156 T HN 0.493 nan 8.240 nan 0.000 0.442 157 P HA 0.418 nan 4.420 nan 0.000 0.274 157 P C -0.730 176.567 177.300 -0.005 0.000 1.246 157 P CA -0.478 62.619 63.100 -0.004 0.000 0.795 157 P CB 1.198 32.898 31.700 0.000 0.000 1.006 158 L N 0.943 122.164 121.223 -0.003 0.000 2.216 158 L HA 0.415 4.754 4.340 -0.000 0.000 0.260 158 L C -0.887 175.983 176.870 -0.000 0.000 1.036 158 L CA -2.214 52.624 54.840 -0.003 0.000 0.914 158 L CB 1.107 43.162 42.059 -0.006 0.000 1.501 158 L HN 0.202 nan 8.230 nan 0.000 0.485 159 P HA -0.151 nan 4.420 nan 0.000 0.205 159 P C 0.724 178.026 177.300 0.003 0.000 1.164 159 P CA 1.346 64.446 63.100 0.001 0.000 0.938 159 P CB 0.085 31.786 31.700 0.000 0.000 0.777 160 R N -0.561 119.941 120.500 0.003 0.000 2.915 160 R HA 0.048 4.388 4.340 -0.000 0.000 0.148 160 R C 1.451 177.756 176.300 0.009 0.000 0.743 160 R CA 0.348 56.452 56.100 0.007 0.000 1.502 160 R CB -0.764 29.540 30.300 0.006 0.000 0.627 160 R HN 0.082 nan 8.270 nan 0.000 0.563 161 N N 0.776 119.484 118.700 0.013 0.000 2.597 161 N HA 0.021 4.760 4.740 -0.000 0.000 0.269 161 N C -1.024 174.492 175.510 0.010 0.000 1.204 161 N CA 0.040 53.100 53.050 0.017 0.000 0.947 161 N CB 0.129 38.633 38.487 0.027 0.000 1.258 161 N HN 0.170 nan 8.380 nan 0.000 0.508 162 R N -0.712 119.790 120.500 0.004 0.000 2.596 162 R HA 0.635 4.975 4.340 -0.000 0.000 0.267 162 R C -0.989 175.309 176.300 -0.005 0.000 1.026 162 R CA -0.903 55.195 56.100 -0.002 0.000 1.087 162 R CB 1.895 32.192 30.300 -0.005 0.000 1.132 162 R HN -0.066 nan 8.270 nan 0.000 0.531 163 V N 1.204 121.112 119.914 -0.011 0.000 3.012 163 V HA 0.223 4.343 4.120 -0.000 0.000 0.307 163 V C -1.538 174.541 176.094 -0.025 0.000 1.166 163 V CA -0.743 61.548 62.300 -0.015 0.000 0.974 163 V CB 2.481 34.296 31.823 -0.014 0.000 1.040 163 V HN 0.968 nan 8.190 nan 0.000 0.428 164 D N 4.509 124.891 120.400 -0.030 0.000 2.252 164 D HA 0.452 5.092 4.640 -0.000 0.000 0.245 164 D C -1.221 175.046 176.300 -0.054 0.000 1.009 164 D CA -0.577 53.397 54.000 -0.043 0.000 0.870 164 D CB 2.619 43.397 40.800 -0.038 0.000 1.251 164 D HN 0.390 nan 8.370 nan 0.000 0.460 165 L N 1.069 122.244 121.223 -0.080 0.000 2.343 165 L HA 0.425 4.764 4.340 -0.000 0.000 0.278 165 L C -0.911 175.876 176.870 -0.138 0.000 0.996 165 L CA -0.525 54.257 54.840 -0.097 0.000 0.831 165 L CB 1.292 43.292 42.059 -0.100 0.000 1.232 165 L HN 0.538 nan 8.230 nan 0.000 0.413 166 K N 5.525 125.863 120.400 -0.103 0.000 2.394 166 K HA 0.586 4.906 4.320 -0.000 0.000 0.260 166 K C -1.541 175.021 176.600 -0.063 0.000 0.967 166 K CA -0.487 55.742 56.287 -0.096 0.000 0.855 166 K CB 0.914 33.385 32.500 -0.049 0.000 1.101 166 K HN 0.704 nan 8.250 nan 0.000 0.433 167 L N 5.210 126.414 121.223 -0.031 0.000 2.272 167 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 167 L C -0.537 176.389 176.870 0.094 0.000 1.045 167 L CA -1.076 53.769 54.840 0.007 0.000 0.842 167 L CB 1.451 43.591 42.059 0.135 0.000 1.224 167 L HN 0.343 nan 8.230 nan 0.000 0.430 168 V N 4.150 124.041 119.914 -0.038 0.000 2.415 168 V HA 0.125 4.245 4.120 -0.000 0.000 0.267 168 V C 0.085 176.125 176.094 -0.089 0.000 1.042 168 V CA 0.078 62.394 62.300 0.026 0.000 1.000 168 V CB -0.139 31.680 31.823 -0.007 0.000 1.015 168 V HN 0.315 nan 8.190 nan 0.000 0.478 169 F N 3.279 123.253 119.950 0.040 0.000 2.404 169 F HA 0.467 4.995 4.527 0.002 0.000 0.339 169 F C 0.870 176.668 175.800 -0.003 0.000 1.105 169 F CA -0.398 57.600 58.000 -0.003 0.000 1.087 169 F CB 1.351 40.370 39.000 0.033 0.000 1.143 169 F HN 0.400 nan 8.300 nan 0.000 0.491 170 Q N 2.781 122.642 119.800 0.101 0.000 2.943 170 Q HA 0.161 4.501 4.340 -0.000 0.000 0.327 170 Q C -0.594 175.458 176.000 0.087 0.000 0.937 170 Q CA -0.378 55.472 55.803 0.078 0.000 0.914 170 Q CB 0.877 29.628 28.738 0.022 0.000 1.339 170 Q HN 0.678 nan 8.270 nan 0.000 0.417 171 E N 0.524 120.828 120.200 0.174 0.000 2.565 171 E HA -0.083 4.267 4.350 -0.000 0.000 0.268 171 E C 0.668 177.371 176.600 0.172 0.000 1.000 171 E CA 0.450 57.001 56.400 0.252 0.000 0.964 171 E CB 0.601 30.492 29.700 0.318 0.000 0.955 171 E HN 0.530 nan 8.360 nan 0.000 0.459 172 G N 1.168 110.089 108.800 0.201 0.000 2.546 172 G HA2 0.294 4.253 3.960 -0.000 0.000 0.239 172 G HA3 0.294 4.253 3.960 -0.000 0.000 0.239 172 G C -0.731 174.250 174.900 0.135 0.000 1.476 172 G CA -0.457 44.734 45.100 0.153 0.000 1.064 172 G HN 0.408 nan 8.290 nan 0.000 0.561 173 V N 0.066 120.054 119.914 0.122 0.000 2.409 173 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 173 V C 0.254 176.413 176.094 0.108 0.000 1.020 173 V CA -0.695 61.662 62.300 0.095 0.000 0.848 173 V CB 1.021 32.888 31.823 0.073 0.000 0.990 173 V HN 0.729 nan 8.190 nan 0.000 0.430 174 S N 5.084 120.837 115.700 0.088 0.000 2.558 174 S HA 0.522 4.992 4.470 -0.000 0.000 0.287 174 S C 0.277 174.930 174.600 0.089 0.000 1.321 174 S CA 0.434 58.688 58.200 0.091 0.000 1.048 174 S CB 0.890 64.118 63.200 0.046 0.000 0.844 174 S HN 1.441 nan 8.310 nan 0.000 0.512 175 A N 1.766 124.653 122.820 0.112 0.000 2.485 175 A HA 0.794 5.114 4.320 -0.000 0.000 0.292 175 A C -0.796 176.802 177.584 0.023 0.000 1.147 175 A CA -0.980 51.085 52.037 0.046 0.000 0.750 175 A CB 1.291 20.293 19.000 0.002 0.000 1.331 175 A HN 0.826 nan 8.150 nan 0.000 0.419 176 E N 0.193 120.370 120.200 -0.038 0.000 2.340 176 E HA 0.601 4.951 4.350 -0.000 0.000 0.273 176 E C -1.281 175.252 176.600 -0.112 0.000 0.891 176 E CA -0.816 55.555 56.400 -0.048 0.000 0.757 176 E CB 1.449 31.126 29.700 -0.037 0.000 1.231 176 E HN 0.480 nan 8.360 nan 0.000 0.439 177 I N 2.979 123.490 120.570 -0.099 0.000 2.664 177 I HA -0.125 4.045 4.170 -0.000 0.000 0.284 177 I C 1.164 177.160 176.117 -0.201 0.000 1.154 177 I CA 0.116 61.329 61.300 -0.144 0.000 1.402 177 I CB 0.315 38.274 38.000 -0.068 0.000 1.395 177 I HN 0.521 nan 8.210 nan 0.000 0.545 178 Q N 4.886 124.464 119.800 -0.370 0.000 2.259 178 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 178 Q C 0.383 176.146 176.000 -0.395 0.000 0.938 178 Q CA 0.822 56.345 55.803 -0.468 0.000 0.872 178 Q CB 0.417 28.615 28.738 -0.900 0.000 0.971 178 Q HN 0.750 nan 8.270 nan 0.000 0.494 179 Q N 0.058 119.626 119.800 -0.387 0.000 2.476 179 Q HA 0.279 4.618 4.340 -0.000 0.000 0.236 179 Q C -1.668 174.298 176.000 -0.055 0.000 0.844 179 Q CA -0.055 55.652 55.803 -0.159 0.000 0.972 179 Q CB 0.971 29.670 28.738 -0.064 0.000 1.498 179 Q HN 0.105 nan 8.270 nan 0.000 0.454 180 I N 3.055 123.618 120.570 -0.013 0.000 2.440 180 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 180 I C -0.117 176.016 176.117 0.026 0.000 0.995 180 I CA -0.549 60.776 61.300 0.041 0.000 1.306 180 I CB 1.428 39.507 38.000 0.131 0.000 1.407 180 I HN 0.635 nan 8.210 nan 0.000 0.501 181 N N 6.178 124.904 118.700 0.044 0.000 2.242 181 N HA 0.560 5.300 4.740 -0.000 0.000 0.292 181 N C -1.501 174.030 175.510 0.035 0.000 1.125 181 N CA -0.516 52.548 53.050 0.025 0.000 0.783 181 N CB 1.772 40.279 38.487 0.033 0.000 1.558 181 N HN 0.414 nan 8.380 nan 0.000 0.472 182 I N 1.942 122.523 120.570 0.018 0.000 2.474 182 I HA 0.467 4.637 4.170 -0.000 0.000 0.294 182 I C -0.778 175.345 176.117 0.010 0.000 1.005 182 I CA -1.142 60.175 61.300 0.030 0.000 1.113 182 I CB 1.978 40.001 38.000 0.039 0.000 1.289 182 I HN 0.193 nan 8.210 nan 0.000 0.436 183 V N 4.202 124.117 119.914 0.001 0.000 2.531 183 V HA 0.727 4.847 4.120 -0.000 0.000 0.301 183 V C 0.622 176.677 176.094 -0.064 0.000 1.034 183 V CA -0.103 62.183 62.300 -0.023 0.000 0.865 183 V CB 1.149 32.967 31.823 -0.008 0.000 0.995 183 V HN 1.115 nan 8.190 nan 0.000 0.424 184 G N 3.648 112.360 108.800 -0.146 0.000 2.229 184 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.189 184 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.189 184 G C 0.042 174.700 174.900 -0.403 0.000 1.000 184 G CA -0.146 44.809 45.100 -0.243 0.000 0.663 184 G HN 0.783 nan 8.290 nan 0.000 0.493 185 N N 0.968 119.523 118.700 -0.243 0.000 2.475 185 N HA 0.391 5.131 4.740 -0.000 0.000 0.267 185 N C 0.304 175.712 175.510 -0.170 0.000 1.169 185 N CA 0.348 53.357 53.050 -0.069 0.000 0.947 185 N CB 1.043 39.579 38.487 0.082 0.000 1.061 185 N HN 0.323 nan 8.380 nan 0.000 0.466 186 H N 1.564 120.764 119.070 0.216 0.000 2.312 186 H HA 0.233 4.789 4.556 -0.001 0.000 0.215 186 H C 1.315 176.708 175.328 0.109 0.000 0.870 186 H CA 0.825 56.960 56.048 0.145 0.000 0.982 186 H CB -0.227 29.616 29.762 0.135 0.000 1.330 186 H HN 0.710 nan 8.280 nan 0.000 0.399 187 A N 0.648 123.632 122.820 0.273 0.000 2.209 187 A HA 0.158 4.478 4.320 -0.000 0.000 0.212 187 A C -0.317 176.945 177.584 -0.536 0.000 1.158 187 A CA 0.717 52.713 52.037 -0.068 0.000 0.742 187 A CB -0.463 18.563 19.000 0.043 0.000 0.790 187 A HN 0.135 nan 8.150 nan 0.000 0.472 188 F N -0.999 119.015 119.950 0.107 0.000 2.596 188 F HA 0.373 4.900 4.527 -0.001 0.000 0.311 188 F C 0.485 176.303 175.800 0.030 0.000 1.116 188 F CA -0.754 57.270 58.000 0.040 0.000 0.957 188 F CB 1.291 40.261 39.000 -0.050 0.000 1.250 188 F HN -0.020 nan 8.300 nan 0.000 0.444 189 T N -2.539 112.111 114.554 0.160 0.000 2.918 189 T HA 0.099 4.449 4.350 -0.000 0.000 0.302 189 T C 1.205 175.929 174.700 0.040 0.000 1.045 189 T CA 0.194 62.342 62.100 0.080 0.000 1.114 189 T CB 1.481 70.372 68.868 0.039 0.000 0.965 189 T HN 0.851 nan 8.240 nan 0.000 0.540 190 T N 0.223 114.781 114.554 0.007 0.000 2.929 190 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 190 T C 1.428 176.055 174.700 -0.122 0.000 1.085 190 T CA 1.917 63.988 62.100 -0.049 0.000 1.125 190 T CB -0.720 68.126 68.868 -0.037 0.000 0.874 190 T HN 0.804 nan 8.240 nan 0.000 0.494 191 D N 0.060 120.406 120.400 -0.091 0.000 2.162 191 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 191 D C 2.209 178.420 176.300 -0.148 0.000 0.967 191 D CA 0.686 54.614 54.000 -0.120 0.000 0.840 191 D CB -0.191 40.565 40.800 -0.074 0.000 0.972 191 D HN 0.267 nan 8.370 nan 0.000 0.482 192 E N 0.088 120.230 120.200 -0.097 0.000 2.077 192 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 192 E C 2.240 178.739 176.600 -0.169 0.000 0.989 192 E CA 0.635 56.983 56.400 -0.087 0.000 0.800 192 E CB -0.103 29.620 29.700 0.039 0.000 0.746 192 E HN 0.394 nan 8.360 nan 0.000 0.452 193 L N 0.099 121.179 121.223 -0.239 0.000 2.044 193 L HA -0.079 4.260 4.340 -0.000 0.000 0.205 193 L C 2.654 179.237 176.870 -0.479 0.000 1.075 193 L CA 0.685 55.312 54.840 -0.355 0.000 0.747 193 L CB -0.354 41.528 42.059 -0.294 0.000 0.903 193 L HN 0.075 nan 8.230 nan 0.000 0.435 194 I N 0.075 120.217 120.570 -0.713 0.000 2.335 194 I HA -0.303 3.866 4.170 -0.000 0.000 0.251 194 I C 2.816 178.605 176.117 -0.547 0.000 1.129 194 I CA 1.398 62.028 61.300 -1.117 0.000 1.402 194 I CB -0.346 37.240 38.000 -0.690 0.000 1.069 194 I HN 0.398 nan 8.210 nan 0.000 0.424 195 S N 0.429 115.927 115.700 -0.337 0.000 2.353 195 S HA -0.286 4.184 4.470 -0.000 0.000 0.222 195 S C 2.049 176.560 174.600 -0.149 0.000 1.035 195 S CA 1.329 59.385 58.200 -0.240 0.000 1.025 195 S CB -0.820 62.200 63.200 -0.300 0.000 0.902 195 S HN 0.456 nan 8.310 nan 0.000 0.440 196 H N 0.549 119.603 119.070 -0.026 0.000 2.457 196 H HA -0.039 4.517 4.556 -0.001 0.000 0.297 196 H C 1.847 177.319 175.328 0.240 0.000 1.092 196 H CA 1.443 57.550 56.048 0.100 0.000 1.309 196 H CB -0.530 29.292 29.762 0.100 0.000 1.382 196 H HN 0.426 nan 8.280 nan 0.000 0.535 197 F N 1.343 121.330 119.950 0.062 0.000 2.091 197 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 197 F C 2.323 178.137 175.800 0.023 0.000 1.103 197 F CA 1.217 59.237 58.000 0.034 0.000 1.228 197 F CB -1.107 37.897 39.000 0.006 0.000 0.984 197 F HN 0.186 nan 8.300 nan 0.000 0.477 198 Q N 2.099 122.025 119.800 0.211 0.000 2.369 198 Q HA 0.564 4.903 4.340 -0.000 0.000 0.247 198 Q C -0.452 175.595 176.000 0.078 0.000 1.083 198 Q CA 0.079 55.944 55.803 0.105 0.000 0.905 198 Q CB 0.267 29.038 28.738 0.054 0.000 1.305 198 Q HN 0.367 nan 8.270 nan 0.000 0.465 218 K N 1.227 121.620 120.400 -0.012 0.000 2.286 218 K HA 0.132 4.452 4.320 -0.000 0.000 0.256 218 K C 0.996 177.585 176.600 -0.019 0.000 0.999 218 K CA -0.229 56.055 56.287 -0.004 0.000 0.908 218 K CB 0.671 33.165 32.500 -0.009 0.000 0.981 218 K HN 0.549 nan 8.250 nan 0.000 0.500 219 L N 1.519 122.751 121.223 0.015 0.000 1.971 219 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 219 L C 2.261 179.104 176.870 -0.045 0.000 1.072 219 L CA 1.995 56.836 54.840 0.001 0.000 0.758 219 L CB -0.568 41.541 42.059 0.084 0.000 0.889 219 L HN 0.850 nan 8.230 nan 0.000 0.433 220 A N -0.063 122.749 122.820 -0.014 0.000 1.896 220 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 220 A C 2.269 179.817 177.584 -0.060 0.000 1.206 220 A CA 2.328 54.351 52.037 -0.024 0.000 0.647 220 A CB -1.598 17.391 19.000 -0.019 0.000 0.828 220 A HN 0.574 nan 8.150 nan 0.000 0.455 221 G N -0.775 107.981 108.800 -0.072 0.000 2.421 221 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.216 221 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.216 221 G C 1.249 176.039 174.900 -0.184 0.000 1.171 221 G CA 1.185 46.230 45.100 -0.092 0.000 0.775 221 G HN 0.505 nan 8.290 nan 0.000 0.543 222 D N 0.345 120.574 120.400 -0.286 0.000 2.092 222 D HA -0.106 4.533 4.640 -0.000 0.000 0.193 222 D C 2.514 178.435 176.300 -0.632 0.000 0.994 222 D CA 0.707 54.294 54.000 -0.688 0.000 0.828 222 D CB -0.248 40.091 40.800 -0.768 0.000 0.963 222 D HN 0.079 nan 8.370 nan 0.000 0.450 223 L N 1.471 122.505 121.223 -0.315 0.000 2.189 223 L HA -0.163 4.177 4.340 -0.000 0.000 0.214 223 L C 2.182 179.006 176.870 -0.077 0.000 1.097 223 L CA 1.442 56.196 54.840 -0.143 0.000 0.764 223 L CB -0.663 41.370 42.059 -0.044 0.000 0.900 223 L HN 0.097 nan 8.230 nan 0.000 0.436 224 E N -1.454 118.690 120.200 -0.093 0.000 2.042 224 E HA -0.154 4.195 4.350 -0.000 0.000 0.189 224 E C 2.056 178.636 176.600 -0.033 0.000 0.974 224 E CA 1.452 57.832 56.400 -0.033 0.000 0.806 224 E CB -0.217 29.467 29.700 -0.027 0.000 0.769 224 E HN 0.574 nan 8.360 nan 0.000 0.451 225 T N 0.720 115.224 114.554 -0.082 0.000 2.803 225 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 225 T C 1.999 176.717 174.700 0.030 0.000 1.052 225 T CA 0.761 62.845 62.100 -0.027 0.000 1.136 225 T CB -0.272 68.586 68.868 -0.016 0.000 0.864 225 T HN 0.072 nan 8.240 nan 0.000 0.467 226 L N 0.162 121.382 121.223 -0.006 0.000 2.056 226 L HA 0.001 4.340 4.340 -0.000 0.000 0.207 226 L C 3.148 180.062 176.870 0.073 0.000 1.078 226 L CA 1.786 56.697 54.840 0.118 0.000 0.749 226 L CB -0.419 41.721 42.059 0.135 0.000 0.901 226 L HN 0.318 nan 8.230 nan 0.000 0.433 227 R N -0.938 119.613 120.500 0.086 0.000 2.075 227 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 227 R C 2.299 178.604 176.300 0.009 0.000 1.126 227 R CA 1.778 57.950 56.100 0.121 0.000 0.963 227 R CB -0.081 30.351 30.300 0.221 0.000 0.858 227 R HN 0.245 nan 8.270 nan 0.000 0.435 228 S N -0.260 115.451 115.700 0.019 0.000 2.368 228 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 228 S C 1.403 175.953 174.600 -0.082 0.000 1.029 228 S CA 1.025 59.215 58.200 -0.016 0.000 0.988 228 S CB -0.419 62.768 63.200 -0.022 0.000 0.838 228 S HN 0.428 nan 8.310 nan 0.000 0.462 229 Y N 0.960 121.143 120.300 -0.194 0.000 2.102 229 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 229 Y C 1.961 177.605 175.900 -0.426 0.000 1.178 229 Y CA 1.874 59.769 58.100 -0.342 0.000 1.146 229 Y CB -0.412 37.812 38.460 -0.392 0.000 0.968 229 Y HN 0.280 nan 8.280 nan 0.000 0.504 230 Y N -0.835 119.218 120.300 -0.411 0.000 2.176 230 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 230 Y C 2.372 178.223 175.900 -0.081 0.000 1.122 230 Y CA 1.382 59.228 58.100 -0.424 0.000 1.128 230 Y CB -0.724 37.141 38.460 -0.991 0.000 1.005 230 Y HN 0.017 nan 8.280 nan 0.000 0.509 231 L N -0.020 121.257 121.223 0.090 0.000 2.263 231 L HA -0.254 4.085 4.340 -0.000 0.000 0.216 231 L C 1.067 177.983 176.870 0.076 0.000 1.111 231 L CA 1.299 56.273 54.840 0.223 0.000 0.773 231 L CB -0.407 41.792 42.059 0.232 0.000 0.906 231 L HN 0.241 nan 8.230 nan 0.000 0.439 232 D N -0.575 119.787 120.400 -0.063 0.000 2.323 232 D HA -0.034 4.606 4.640 -0.000 0.000 0.209 232 D C 1.664 177.890 176.300 -0.124 0.000 0.973 232 D CA 0.697 54.607 54.000 -0.150 0.000 0.874 232 D CB 0.178 40.846 40.800 -0.219 0.000 0.930 232 D HN 0.102 nan 8.370 nan 0.000 0.521 233 R N -1.033 119.441 120.500 -0.044 0.000 2.546 233 R HA 0.359 4.699 4.340 -0.000 0.000 0.320 233 R C 0.778 177.152 176.300 0.124 0.000 1.021 233 R CA 0.296 56.414 56.100 0.030 0.000 1.088 233 R CB 0.953 31.256 30.300 0.006 0.000 1.278 233 R HN 0.142 nan 8.270 nan 0.000 0.557 234 G N -0.120 108.783 108.800 0.172 0.000 2.259 234 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 234 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 234 G C -0.196 174.828 174.900 0.207 0.000 1.001 234 G CA -0.553 44.637 45.100 0.149 0.000 0.627 234 G HN 0.289 nan 8.290 nan 0.000 0.501 235 Y N 1.974 122.489 120.300 0.359 0.000 2.758 235 Y HA 0.491 5.041 4.550 -0.000 0.000 0.351 235 Y C 2.001 178.109 175.900 0.345 0.000 1.214 235 Y CA 0.229 58.586 58.100 0.428 0.000 1.983 235 Y CB -0.201 38.573 38.460 0.523 0.000 2.062 235 Y HN 0.375 nan 8.280 nan 0.000 0.416 236 A N 1.124 124.109 122.820 0.275 0.000 2.225 236 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 236 A C 2.118 179.592 177.584 -0.183 0.000 1.164 236 A CA 1.068 53.028 52.037 -0.130 0.000 0.710 236 A CB -0.253 18.425 19.000 -0.535 0.000 0.780 236 A HN 0.665 nan 8.150 nan 0.000 0.473 237 R N -1.733 118.748 120.500 -0.032 0.000 2.577 237 R HA 0.265 4.605 4.340 -0.000 0.000 0.344 237 R C -0.080 176.294 176.300 0.123 0.000 1.037 237 R CA -0.578 55.498 56.100 -0.040 0.000 1.102 237 R CB -0.057 30.169 30.300 -0.123 0.000 1.313 237 R HN 0.403 nan 8.270 nan 0.000 0.561 238 F N 1.290 121.306 119.950 0.111 0.000 2.586 238 F HA 0.156 4.683 4.527 0.000 0.000 0.335 238 F C -0.121 175.673 175.800 -0.009 0.000 1.210 238 F CA 0.527 58.565 58.000 0.064 0.000 1.359 238 F CB 0.511 39.567 39.000 0.093 0.000 1.142 238 F HN 0.042 nan 8.300 nan 0.000 0.606 239 N N 4.360 122.142 118.700 -1.529 0.000 3.126 239 N HA 0.117 4.856 4.740 -0.000 0.000 0.233 239 N C -1.811 173.150 175.510 -0.916 0.000 1.069 239 N CA -0.547 51.909 53.050 -0.990 0.000 1.071 239 N CB 0.953 39.204 38.487 -0.394 0.000 1.683 239 N HN 0.675 nan 8.380 nan 0.000 0.586 240 I N 3.435 123.668 120.570 -0.561 0.000 2.278 240 I HA 0.091 4.261 4.170 -0.000 0.000 0.296 240 I C 0.961 176.972 176.117 -0.177 0.000 1.121 240 I CA -0.409 60.718 61.300 -0.288 0.000 1.267 240 I CB 0.424 38.364 38.000 -0.099 0.000 1.447 240 I HN 0.437 nan 8.210 nan 0.000 0.509 241 D N 3.848 124.147 120.400 -0.167 0.000 2.219 241 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 241 D C 0.638 176.907 176.300 -0.053 0.000 0.970 241 D CA 0.909 54.848 54.000 -0.101 0.000 0.851 241 D CB 0.259 41.003 40.800 -0.092 0.000 0.943 241 D HN 0.609 nan 8.370 nan 0.000 0.488 242 S N -0.892 114.783 115.700 -0.042 0.000 2.614 242 S HA 0.376 4.845 4.470 -0.000 0.000 0.280 242 S C -0.853 173.747 174.600 -0.001 0.000 1.111 242 S CA -0.989 57.204 58.200 -0.011 0.000 0.847 242 S CB 1.753 64.949 63.200 -0.006 0.000 1.079 242 S HN 0.036 nan 8.310 nan 0.000 0.452 243 T N -0.349 114.215 114.554 0.017 0.000 2.937 243 T HA 0.659 5.008 4.350 -0.000 0.000 0.297 243 T C -1.056 173.656 174.700 0.020 0.000 0.991 243 T CA -0.639 61.476 62.100 0.024 0.000 0.990 243 T CB 1.344 70.235 68.868 0.038 0.000 0.991 243 T HN 0.723 nan 8.240 nan 0.000 0.440 244 Q N 1.805 121.613 119.800 0.013 0.000 2.257 244 Q HA 0.644 4.984 4.340 -0.000 0.000 0.255 244 Q C -0.886 175.107 176.000 -0.012 0.000 0.920 244 Q CA -0.920 54.884 55.803 0.003 0.000 0.927 244 Q CB 2.176 30.917 28.738 0.005 0.000 1.229 244 Q HN 0.599 nan 8.270 nan 0.000 0.433 245 V N 2.543 122.432 119.914 -0.043 0.000 2.349 245 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 245 V C -0.679 175.356 176.094 -0.098 0.000 1.014 245 V CA -0.533 61.704 62.300 -0.105 0.000 0.826 245 V CB 1.626 33.336 31.823 -0.189 0.000 1.009 245 V HN 0.733 nan 8.190 nan 0.000 0.431 246 S N 6.091 121.761 115.700 -0.050 0.000 2.422 246 S HA 0.546 5.016 4.470 -0.000 0.000 0.298 246 S C -0.095 174.496 174.600 -0.016 0.000 1.118 246 S CA -0.392 57.795 58.200 -0.022 0.000 1.083 246 S CB 0.901 64.104 63.200 0.004 0.000 0.971 246 S HN 0.558 nan 8.310 nan 0.000 0.478 247 L N 2.498 123.695 121.223 -0.043 0.000 2.464 247 L HA 0.234 4.574 4.340 -0.000 0.000 0.264 247 L C 1.004 177.887 176.870 0.023 0.000 1.199 247 L CA 0.002 54.819 54.840 -0.038 0.000 0.818 247 L CB 0.885 42.925 42.059 -0.032 0.000 1.102 247 L HN 0.491 nan 8.230 nan 0.000 0.473 248 T N 2.935 117.511 114.554 0.036 0.000 2.913 248 T HA 0.225 4.575 4.350 -0.000 0.000 0.287 248 T C -1.416 173.304 174.700 0.034 0.000 1.008 248 T CA -1.352 60.789 62.100 0.069 0.000 1.067 248 T CB 1.445 70.362 68.868 0.082 0.000 0.996 248 T HN 0.506 nan 8.240 nan 0.000 0.513 249 P HA -0.123 nan 4.420 nan 0.000 0.216 249 P C 0.588 177.902 177.300 0.022 0.000 1.150 249 P CA 1.316 64.427 63.100 0.019 0.000 0.837 249 P CB -0.006 31.702 31.700 0.012 0.000 0.786 250 D N -0.991 119.425 120.400 0.025 0.000 2.336 250 D HA -0.025 4.615 4.640 -0.000 0.000 0.229 250 D C 0.523 176.839 176.300 0.027 0.000 1.061 250 D CA -0.197 53.818 54.000 0.024 0.000 0.875 250 D CB -0.614 40.200 40.800 0.022 0.000 0.904 250 D HN 0.014 nan 8.370 nan 0.000 0.525 251 K N -0.590 119.826 120.400 0.027 0.000 2.960 251 K HA -0.261 4.059 4.320 -0.000 0.000 0.259 251 K C 0.108 176.725 176.600 0.029 0.000 1.025 251 K CA 0.831 57.135 56.287 0.029 0.000 0.756 251 K CB -1.036 31.492 32.500 0.046 0.000 1.221 251 K HN 0.397 nan 8.250 nan 0.000 0.483 252 K N -0.298 120.111 120.400 0.016 0.000 2.413 252 K HA 0.157 4.476 4.320 -0.000 0.000 0.204 252 K C 0.628 177.217 176.600 -0.018 0.000 1.041 252 K CA 0.344 56.638 56.287 0.011 0.000 1.082 252 K CB 1.536 34.045 32.500 0.015 0.000 0.871 252 K HN 0.283 nan 8.250 nan 0.000 0.535 253 G N 1.602 110.378 108.800 -0.039 0.000 2.704 253 G HA2 0.658 4.618 3.960 -0.000 0.000 0.293 253 G HA3 0.658 4.618 3.960 -0.000 0.000 0.293 253 G C -1.358 173.465 174.900 -0.128 0.000 1.421 253 G CA -0.767 44.277 45.100 -0.094 0.000 0.870 253 G HN 0.141 nan 8.290 nan 0.000 0.492 254 I N -2.330 118.104 120.570 -0.226 0.000 2.827 254 I HA 0.606 4.775 4.170 -0.000 0.000 0.298 254 I C -1.883 174.070 176.117 -0.274 0.000 1.235 254 I CA -1.400 59.774 61.300 -0.210 0.000 1.021 254 I CB 2.492 40.253 38.000 -0.397 0.000 1.259 254 I HN 0.363 nan 8.210 nan 0.000 0.427 255 Y N 4.075 124.303 120.300 -0.121 0.000 2.369 255 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 255 Y C 0.097 175.950 175.900 -0.078 0.000 0.961 255 Y CA -0.715 57.339 58.100 -0.078 0.000 1.186 255 Y CB 1.692 40.117 38.460 -0.058 0.000 1.139 255 Y HN 0.306 nan 8.280 nan 0.000 0.494 256 V N 2.646 122.567 119.914 0.012 0.000 2.617 256 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 256 V C 0.059 176.183 176.094 0.050 0.000 1.048 256 V CA -0.575 61.735 62.300 0.015 0.000 0.964 256 V CB 1.886 33.713 31.823 0.007 0.000 1.004 256 V HN 0.750 nan 8.190 nan 0.000 0.466 257 T N 3.324 117.904 114.554 0.043 0.000 3.050 257 T HA 0.387 4.737 4.350 -0.000 0.000 0.310 257 T C -1.331 173.394 174.700 0.042 0.000 0.978 257 T CA -0.373 61.754 62.100 0.045 0.000 1.013 257 T CB 1.209 70.098 68.868 0.035 0.000 1.000 257 T HN 0.658 nan 8.240 nan 0.000 0.447 258 V N 6.708 126.657 119.914 0.058 0.000 2.350 258 V HA 0.562 4.682 4.120 -0.000 0.000 0.276 258 V C -0.491 175.621 176.094 0.030 0.000 1.028 258 V CA -0.695 61.638 62.300 0.054 0.000 0.860 258 V CB 0.819 32.700 31.823 0.097 0.000 0.990 258 V HN 0.890 nan 8.190 nan 0.000 0.453 259 N N 7.318 126.019 118.700 0.002 0.000 2.420 259 N HA 0.404 5.144 4.740 -0.000 0.000 0.249 259 N C -0.308 175.163 175.510 -0.064 0.000 1.033 259 N CA -0.136 52.900 53.050 -0.024 0.000 0.944 259 N CB 1.775 40.249 38.487 -0.022 0.000 1.113 259 N HN 0.803 nan 8.380 nan 0.000 0.502 260 I N -1.238 119.280 120.570 -0.087 0.000 3.436 260 I HA 0.648 4.818 4.170 -0.000 0.000 0.296 260 I C 0.007 176.007 176.117 -0.194 0.000 1.143 260 I CA -0.612 60.575 61.300 -0.190 0.000 1.009 260 I CB 1.597 39.504 38.000 -0.155 0.000 1.301 260 I HN 0.087 nan 8.210 nan 0.000 0.503 261 T N 1.180 115.553 114.554 -0.301 0.000 3.313 261 T HA 0.296 4.645 4.350 -0.000 0.000 0.333 261 T C -1.119 173.520 174.700 -0.101 0.000 0.904 261 T CA -0.503 61.502 62.100 -0.158 0.000 1.079 261 T CB 0.251 69.041 68.868 -0.130 0.000 1.017 261 T HN 0.668 nan 8.240 nan 0.000 0.471 262 E N 1.877 122.116 120.200 0.064 0.000 2.299 262 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 262 E C 1.091 177.929 176.600 0.395 0.000 1.043 262 E CA -0.656 55.915 56.400 0.284 0.000 0.895 262 E CB 0.933 30.828 29.700 0.326 0.000 1.011 262 E HN 0.603 nan 8.360 nan 0.000 0.432 263 G N 3.486 112.582 108.800 0.493 0.000 2.514 263 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.245 263 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.245 263 G C -0.014 175.197 174.900 0.519 0.000 1.488 263 G CA -0.387 44.981 45.100 0.448 0.000 1.063 263 G HN 0.487 nan 8.290 nan 0.000 0.557 264 D N -0.548 120.113 120.400 0.435 0.000 2.478 264 D HA 0.269 4.909 4.640 -0.000 0.000 0.263 264 D C -0.101 176.183 176.300 -0.027 0.000 1.153 264 D CA -0.116 53.947 54.000 0.105 0.000 1.038 264 D CB 0.875 41.557 40.800 -0.197 0.000 1.120 264 D HN 0.238 nan 8.370 nan 0.000 0.564 265 Q N 0.496 120.125 119.800 -0.285 0.000 2.349 265 Q HA 0.240 4.579 4.340 -0.000 0.000 0.254 265 Q C -0.983 174.882 176.000 -0.225 0.000 0.980 265 Q CA -0.282 55.328 55.803 -0.320 0.000 0.924 265 Q CB 0.588 29.115 28.738 -0.352 0.000 1.209 265 Q HN 0.288 nan 8.270 nan 0.000 0.445 266 Y N 1.320 121.586 120.300 -0.057 0.000 2.334 266 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 266 Y C 0.326 176.240 175.900 0.025 0.000 1.130 266 Y CA -0.628 57.469 58.100 -0.006 0.000 1.163 266 Y CB 0.995 39.455 38.460 0.000 0.000 1.207 266 Y HN 0.300 nan 8.280 nan 0.000 0.471 267 K N 2.134 122.618 120.400 0.141 0.000 2.118 267 K HA 0.476 4.795 4.320 -0.000 0.000 0.254 267 K C -1.317 175.361 176.600 0.131 0.000 0.961 267 K CA -1.094 55.256 56.287 0.104 0.000 0.876 267 K CB 1.441 33.968 32.500 0.045 0.000 1.077 267 K HN 0.376 nan 8.250 nan 0.000 0.440 268 L N 2.321 123.614 121.223 0.116 0.000 2.278 268 L HA 0.071 4.411 4.340 -0.000 0.000 0.287 268 L C 0.835 177.750 176.870 0.075 0.000 1.072 268 L CA 0.574 55.482 54.840 0.114 0.000 0.819 268 L CB 0.995 43.119 42.059 0.110 0.000 1.176 268 L HN 0.807 nan 8.230 nan 0.000 0.435 269 S N 2.612 118.354 115.700 0.070 0.000 2.575 269 S HA 0.603 5.073 4.470 -0.000 0.000 0.215 269 S C 0.585 175.210 174.600 0.041 0.000 0.966 269 S CA 0.139 58.369 58.200 0.049 0.000 0.911 269 S CB -0.420 62.808 63.200 0.046 0.000 0.780 269 S HN 1.215 nan 8.310 nan 0.000 0.514 270 G N -0.245 108.583 108.800 0.047 0.000 2.340 270 G HA2 0.269 4.229 3.960 -0.000 0.000 0.527 270 G HA3 0.269 4.229 3.960 -0.000 0.000 0.527 270 G C -1.598 173.326 174.900 0.041 0.000 1.381 270 G CA -0.484 44.639 45.100 0.038 0.000 1.001 270 G HN 0.699 nan 8.290 nan 0.000 0.626 271 V N 0.204 120.138 119.914 0.034 0.000 2.588 271 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 271 V C -0.557 175.552 176.094 0.024 0.000 1.042 271 V CA -0.683 61.636 62.300 0.033 0.000 0.877 271 V CB 1.843 33.687 31.823 0.034 0.000 0.996 271 V HN 0.774 nan 8.190 nan 0.000 0.425 272 E N 2.592 122.805 120.200 0.022 0.000 2.102 272 E HA 0.451 4.801 4.350 -0.000 0.000 0.263 272 E C -0.741 175.867 176.600 0.014 0.000 0.894 272 E CA -0.134 56.276 56.400 0.016 0.000 0.746 272 E CB 1.735 31.444 29.700 0.014 0.000 1.129 272 E HN 0.478 nan 8.360 nan 0.000 0.416 273 V N 3.598 123.518 119.914 0.011 0.000 2.732 273 V HA 0.725 4.845 4.120 -0.000 0.000 0.297 273 V C -0.532 175.564 176.094 0.003 0.000 1.060 273 V CA 0.245 62.549 62.300 0.008 0.000 1.038 273 V CB 1.178 33.004 31.823 0.006 0.000 1.003 273 V HN 0.823 nan 8.190 nan 0.000 0.481 274 S N 3.813 119.513 115.700 0.001 0.000 2.596 274 S HA 0.974 5.443 4.470 -0.000 0.000 0.270 274 S C -0.249 174.347 174.600 -0.006 0.000 1.155 274 S CA -0.037 58.162 58.200 -0.002 0.000 0.827 274 S CB 1.411 64.611 63.200 0.001 0.000 1.130 274 S HN 2.407 nan 8.310 nan 0.000 0.467 275 G N 1.388 110.184 108.800 -0.008 0.000 2.447 275 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.220 275 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.220 275 G C -1.143 173.746 174.900 -0.019 0.000 1.261 275 G CA -0.677 44.417 45.100 -0.011 0.000 1.000 275 G HN 1.009 nan 8.290 nan 0.000 0.515 276 N N 1.137 119.823 118.700 -0.023 0.000 2.434 276 N HA 0.350 5.090 4.740 -0.000 0.000 0.273 276 N C 0.995 176.463 175.510 -0.071 0.000 1.210 276 N CA -0.185 52.843 53.050 -0.035 0.000 0.992 276 N CB 0.094 38.565 38.487 -0.028 0.000 1.355 276 N HN 0.437 nan 8.380 nan 0.000 0.495 277 L N 1.931 123.120 121.223 -0.056 0.000 2.851 277 L HA 0.256 4.596 4.340 -0.000 0.000 0.237 277 L C 1.547 178.389 176.870 -0.047 0.000 1.257 277 L CA -0.365 54.437 54.840 -0.064 0.000 1.061 277 L CB -1.012 41.029 42.059 -0.030 0.000 1.372 277 L HN 0.578 nan 8.230 nan 0.000 0.493 278 A N 1.457 124.223 122.820 -0.090 0.000 4.920 278 A HA -0.334 3.986 4.320 -0.000 0.000 0.357 278 A C 1.349 178.961 177.584 0.047 0.000 1.642 278 A CA 1.712 53.738 52.037 -0.019 0.000 0.716 278 A CB -1.769 17.168 19.000 -0.105 0.000 1.508 278 A HN 0.664 nan 8.150 nan 0.000 0.443 279 G N -3.196 105.663 108.800 0.098 0.000 5.482 279 G HA2 0.500 4.460 3.960 -0.000 0.000 0.208 279 G HA3 0.500 4.460 3.960 -0.000 0.000 0.208 279 G C -0.296 174.239 174.900 -0.609 0.000 0.756 279 G CA 0.879 45.828 45.100 -0.253 0.000 0.682 279 G HN 1.028 nan 8.290 nan 0.000 0.405 280 H N -0.473 118.490 119.070 -0.179 0.000 2.637 280 H HA 0.299 4.855 4.556 -0.000 0.000 0.245 280 H C 1.796 177.066 175.328 -0.096 0.000 1.190 280 H CA -0.129 55.816 56.048 -0.172 0.000 0.934 280 H CB 0.780 30.371 29.762 -0.285 0.000 1.950 280 H HN 0.146 nan 8.280 nan 0.000 0.614 281 S N 0.762 116.459 115.700 -0.004 0.000 2.383 281 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 281 S C 2.498 177.100 174.600 0.003 0.000 1.030 281 S CA 1.099 59.298 58.200 -0.003 0.000 1.002 281 S CB -0.138 63.051 63.200 -0.017 0.000 0.829 281 S HN 0.663 nan 8.310 nan 0.000 0.467 282 A N 1.984 124.797 122.820 -0.012 0.000 1.870 282 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 282 A C 2.069 179.667 177.584 0.023 0.000 1.224 282 A CA 2.083 54.118 52.037 -0.003 0.000 0.650 282 A CB -0.820 18.168 19.000 -0.020 0.000 0.836 282 A HN 0.630 nan 8.150 nan 0.000 0.454 283 E N -0.370 119.859 120.200 0.050 0.000 2.046 283 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 283 E C 2.069 178.705 176.600 0.060 0.000 0.982 283 E CA 1.182 57.626 56.400 0.074 0.000 0.800 283 E CB -0.457 29.325 29.700 0.136 0.000 0.756 283 E HN 0.889 nan 8.360 nan 0.000 0.449 284 I N -0.364 120.238 120.570 0.053 0.000 2.567 284 I HA -0.161 4.009 4.170 -0.000 0.000 0.257 284 I C 1.931 178.062 176.117 0.024 0.000 1.184 284 I CA 1.440 62.760 61.300 0.034 0.000 1.451 284 I CB -0.128 37.882 38.000 0.017 0.000 1.089 284 I HN -0.024 nan 8.210 nan 0.000 0.441 285 E N 0.641 120.854 120.200 0.022 0.000 2.347 285 E HA -0.150 4.199 4.350 -0.000 0.000 0.196 285 E C 2.078 178.688 176.600 0.017 0.000 1.008 285 E CA 0.586 56.996 56.400 0.016 0.000 0.852 285 E CB 0.114 29.821 29.700 0.012 0.000 0.783 285 E HN 0.658 nan 8.360 nan 0.000 0.505 286 Q N -0.325 119.489 119.800 0.023 0.000 2.212 286 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 286 Q C 1.995 178.006 176.000 0.019 0.000 0.950 286 Q CA 0.641 56.457 55.803 0.021 0.000 0.863 286 Q CB 0.208 28.963 28.738 0.027 0.000 0.944 286 Q HN 0.361 nan 8.270 nan 0.000 0.465 287 L N 0.333 121.568 121.223 0.021 0.000 2.599 287 L HA 0.001 4.341 4.340 -0.000 0.000 0.230 287 L C 2.170 179.048 176.870 0.013 0.000 1.141 287 L CA 0.538 55.388 54.840 0.017 0.000 0.877 287 L CB -0.127 41.944 42.059 0.019 0.000 1.009 287 L HN 0.137 nan 8.230 nan 0.000 0.447 288 T N -0.482 114.080 114.554 0.014 0.000 3.054 288 T HA 0.005 4.355 4.350 -0.000 0.000 0.259 288 T C 0.832 175.540 174.700 0.014 0.000 1.092 288 T CA 0.370 62.478 62.100 0.014 0.000 1.121 288 T CB 0.161 69.038 68.868 0.015 0.000 0.912 288 T HN 0.248 nan 8.240 nan 0.000 0.489 292 P HA 0.031 nan 4.420 nan 0.000 0.206 292 P C 0.450 177.758 177.300 0.013 0.000 1.085 292 P CA 0.473 63.579 63.100 0.010 0.000 0.746 292 P CB -0.229 31.475 31.700 0.007 0.000 0.586 293 G N 0.736 109.542 108.800 0.010 0.000 3.209 293 G HA2 0.212 4.171 3.960 -0.000 0.000 0.274 293 G HA3 0.212 4.171 3.960 -0.000 0.000 0.274 293 G C -0.148 174.759 174.900 0.012 0.000 0.850 293 G CA -0.194 44.912 45.100 0.010 0.000 1.907 293 G HN 0.443 nan 8.290 nan 0.000 0.591 294 E N 0.899 121.110 120.200 0.019 0.000 2.212 294 E HA 0.555 4.905 4.350 -0.000 0.000 0.270 294 E C -0.766 175.858 176.600 0.039 0.000 0.956 294 E CA -0.825 55.587 56.400 0.020 0.000 0.825 294 E CB 1.187 30.897 29.700 0.017 0.000 1.167 294 E HN 0.103 nan 8.360 nan 0.000 0.400 295 L N 2.972 124.217 121.223 0.037 0.000 2.331 295 L HA 0.284 4.623 4.340 -0.000 0.000 0.275 295 L C -0.396 176.534 176.870 0.101 0.000 1.022 295 L CA -0.490 54.394 54.840 0.073 0.000 0.812 295 L CB 0.590 42.674 42.059 0.042 0.000 1.257 295 L HN 0.540 nan 8.230 nan 0.000 0.435 296 Y N 2.028 122.356 120.300 0.047 0.000 2.903 296 Y HA -0.179 4.371 4.550 -0.000 0.000 0.338 296 Y C 1.234 177.153 175.900 0.032 0.000 1.265 296 Y CA 0.954 59.081 58.100 0.045 0.000 1.532 296 Y CB 0.382 38.881 38.460 0.065 0.000 1.293 296 Y HN 0.748 nan 8.280 nan 0.000 0.609 297 N N 2.416 120.706 118.700 -0.683 0.000 2.360 297 N HA 0.057 4.797 4.740 -0.000 0.000 0.211 297 N C 1.418 176.557 175.510 -0.618 0.000 1.147 297 N CA 1.038 53.800 53.050 -0.481 0.000 0.866 297 N CB 0.607 38.930 38.487 -0.275 0.000 1.206 297 N HN 1.073 nan 8.380 nan 0.000 0.478 298 G N 0.465 108.624 108.800 -1.069 0.000 3.639 298 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.224 298 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.224 298 G C 1.158 175.924 174.900 -0.223 0.000 1.339 298 G CA 1.380 46.160 45.100 -0.533 0.000 0.933 298 G HN 0.396 nan 8.290 nan 0.000 0.568 299 T N 0.671 115.111 114.554 -0.189 0.000 2.951 299 T HA 0.090 4.439 4.350 -0.000 0.000 0.268 299 T C 2.044 176.678 174.700 -0.110 0.000 1.073 299 T CA 1.802 63.834 62.100 -0.115 0.000 1.134 299 T CB -0.035 68.770 68.868 -0.104 0.000 0.884 299 T HN 0.490 nan 8.240 nan 0.000 0.479 300 K N 0.726 121.035 120.400 -0.152 0.000 2.305 300 K HA 0.047 4.367 4.320 -0.000 0.000 0.199 300 K C 1.959 178.501 176.600 -0.097 0.000 1.047 300 K CA 0.373 56.591 56.287 -0.114 0.000 0.976 300 K CB 0.123 32.550 32.500 -0.123 0.000 0.765 300 K HN 0.150 nan 8.250 nan 0.000 0.474 301 V N 0.487 120.322 119.914 -0.131 0.000 2.379 301 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 301 V C 1.985 178.066 176.094 -0.021 0.000 1.044 301 V CA 2.014 64.277 62.300 -0.062 0.000 1.036 301 V CB -0.458 31.336 31.823 -0.048 0.000 0.664 301 V HN 0.330 nan 8.190 nan 0.000 0.453 302 T N -0.487 114.050 114.554 -0.029 0.000 2.821 302 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 302 T C 2.037 176.729 174.700 -0.013 0.000 1.046 302 T CA 1.165 63.260 62.100 -0.009 0.000 1.139 302 T CB -0.209 68.653 68.868 -0.010 0.000 0.871 302 T HN 0.209 nan 8.240 nan 0.000 0.454 303 K N 1.139 121.522 120.400 -0.027 0.000 2.057 303 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 303 K C 2.293 178.884 176.600 -0.015 0.000 1.049 303 K CA 1.185 57.458 56.287 -0.023 0.000 0.931 303 K CB -0.499 31.982 32.500 -0.033 0.000 0.714 303 K HN 0.380 nan 8.250 nan 0.000 0.440 304 M N 0.770 120.362 119.600 -0.015 0.000 2.067 304 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 304 M C 1.751 178.053 176.300 0.002 0.000 1.069 304 M CA 1.748 57.045 55.300 -0.005 0.000 1.117 304 M CB -0.118 32.481 32.600 -0.002 0.000 1.334 304 M HN 0.105 nan 8.290 nan 0.000 0.407 305 E N 0.454 120.658 120.200 0.006 0.000 2.049 305 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 305 E C 1.573 178.177 176.600 0.007 0.000 1.007 305 E CA 1.868 58.274 56.400 0.010 0.000 0.809 305 E CB -0.300 29.410 29.700 0.016 0.000 0.749 305 E HN 0.574 nan 8.360 nan 0.000 0.450 306 D N 0.675 121.077 120.400 0.004 0.000 2.190 306 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 306 D C 1.431 177.731 176.300 0.000 0.000 0.992 306 D CA 1.010 55.011 54.000 0.002 0.000 0.854 306 D CB -0.280 40.518 40.800 -0.003 0.000 0.936 306 D HN 0.176 nan 8.370 nan 0.000 0.462 307 D N 0.029 120.430 120.400 0.001 0.000 2.123 307 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 307 D C 2.347 178.651 176.300 0.008 0.000 0.976 307 D CA 0.255 54.257 54.000 0.003 0.000 0.831 307 D CB -0.062 40.740 40.800 0.004 0.000 0.974 307 D HN 0.270 nan 8.370 nan 0.000 0.469 308 I N 1.083 121.657 120.570 0.008 0.000 2.286 308 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 308 I C 2.330 178.449 176.117 0.003 0.000 1.115 308 I CA 1.056 62.359 61.300 0.006 0.000 1.392 308 I CB -0.103 37.898 38.000 0.001 0.000 1.065 308 I HN -0.095 nan 8.210 nan 0.000 0.418 309 K N 1.092 121.494 120.400 0.004 0.000 2.002 309 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 309 K C 2.147 178.750 176.600 0.005 0.000 1.048 309 K CA 1.535 57.825 56.287 0.005 0.000 0.930 309 K CB -0.152 32.353 32.500 0.008 0.000 0.714 309 K HN 0.274 nan 8.250 nan 0.000 0.438 310 K N 0.956 121.357 120.400 0.000 0.000 2.097 310 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 310 K C 2.132 178.733 176.600 0.001 0.000 1.049 310 K CA 0.806 57.089 56.287 -0.008 0.000 0.933 310 K CB -0.170 32.322 32.500 -0.013 0.000 0.717 310 K HN 0.125 nan 8.250 nan 0.000 0.442 311 L N 1.501 122.737 121.223 0.021 0.000 1.989 311 L HA -0.186 4.153 4.340 -0.000 0.000 0.211 311 L C 2.007 178.952 176.870 0.124 0.000 1.071 311 L CA 1.777 56.654 54.840 0.061 0.000 0.749 311 L CB -0.547 41.559 42.059 0.079 0.000 0.890 311 L HN 0.254 nan 8.230 nan 0.000 0.431 312 L N -0.270 121.000 121.223 0.078 0.000 2.265 312 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 312 L C 2.600 179.581 176.870 0.185 0.000 1.117 312 L CA 0.857 55.752 54.840 0.091 0.000 0.782 312 L CB -0.962 41.064 42.059 -0.054 0.000 0.914 312 L HN 0.386 nan 8.230 nan 0.000 0.441 313 G N 0.016 108.863 108.800 0.079 0.000 2.402 313 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 313 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 313 G C 1.660 176.553 174.900 -0.011 0.000 1.162 313 G CA 0.238 45.354 45.100 0.028 0.000 0.777 313 G HN 0.290 nan 8.290 nan 0.000 0.539 314 R N -0.963 119.499 120.500 -0.064 0.000 2.328 314 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 314 R C 1.033 177.172 176.300 -0.269 0.000 1.056 314 R CA 0.483 56.468 56.100 -0.192 0.000 1.016 314 R CB -0.162 29.968 30.300 -0.283 0.000 0.872 314 R HN 0.479 nan 8.270 nan 0.000 0.471 315 Y N -1.314 118.985 120.300 -0.002 0.000 2.507 315 Y HA 0.275 4.824 4.550 -0.001 0.000 0.254 315 Y C 1.402 177.270 175.900 -0.054 0.000 1.171 315 Y CA 0.215 58.331 58.100 0.026 0.000 1.238 315 Y CB 1.313 39.787 38.460 0.024 0.000 1.148 315 Y HN 0.166 nan 8.280 nan 0.000 0.525 316 G N -0.921 107.864 108.800 -0.025 0.000 2.168 316 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.197 316 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.197 316 G C -0.548 174.114 174.900 -0.397 0.000 0.997 316 G CA -0.626 44.310 45.100 -0.274 0.000 0.658 316 G HN 0.245 nan 8.290 nan 0.000 0.513 317 Y N 0.152 120.442 120.300 -0.016 0.000 2.369 317 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 317 Y C 1.160 177.011 175.900 -0.082 0.000 0.961 317 Y CA -0.005 58.091 58.100 -0.006 0.000 1.186 317 Y CB 1.821 40.289 38.460 0.013 0.000 1.139 317 Y HN 0.187 nan 8.280 nan 0.000 0.494 318 A N 2.343 125.121 122.820 -0.071 0.000 2.095 318 A HA 0.102 4.421 4.320 -0.000 0.000 0.212 318 A C -0.131 177.125 177.584 -0.546 0.000 1.162 318 A CA 0.590 52.394 52.037 -0.388 0.000 0.753 318 A CB -0.040 18.565 19.000 -0.658 0.000 0.840 318 A HN 0.734 nan 8.150 nan 0.000 0.468 319 Y N 0.764 121.136 120.300 0.120 0.000 2.480 319 Y HA 0.288 4.838 4.550 -0.000 0.000 0.356 319 Y C -2.559 173.400 175.900 0.098 0.000 0.922 319 Y CA -3.251 54.904 58.100 0.093 0.000 1.146 319 Y CB 0.326 38.839 38.460 0.087 0.000 1.185 319 Y HN 0.180 nan 8.280 nan 0.000 0.624 320 P HA 0.204 nan 4.420 nan 0.000 0.282 320 P C -0.622 176.727 177.300 0.082 0.000 1.262 320 P CA -0.353 62.808 63.100 0.101 0.000 0.773 320 P CB 1.007 32.732 31.700 0.041 0.000 0.879 321 R N 2.073 122.614 120.500 0.068 0.000 2.265 321 R HA 0.645 4.984 4.340 -0.000 0.000 0.319 321 R C -0.769 175.549 176.300 0.029 0.000 1.006 321 R CA -1.004 55.128 56.100 0.054 0.000 0.880 321 R CB 0.685 31.017 30.300 0.053 0.000 1.077 321 R HN 0.172 nan 8.270 nan 0.000 0.454 322 V N 3.442 123.373 119.914 0.028 0.000 2.656 322 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 322 V C -0.543 175.565 176.094 0.023 0.000 1.051 322 V CA -0.794 61.517 62.300 0.019 0.000 0.893 322 V CB 1.681 33.513 31.823 0.015 0.000 0.999 322 V HN 0.946 nan 8.190 nan 0.000 0.426 323 Q N 2.217 122.030 119.800 0.022 0.000 2.320 323 Q HA 0.710 5.049 4.340 -0.000 0.000 0.272 323 Q C -1.622 174.394 176.000 0.027 0.000 1.023 323 Q CA -0.660 55.158 55.803 0.025 0.000 0.855 323 Q CB 2.322 31.074 28.738 0.023 0.000 1.367 323 Q HN 0.493 nan 8.270 nan 0.000 0.406 324 S N 2.923 118.644 115.700 0.036 0.000 2.501 324 S HA 0.674 5.144 4.470 -0.000 0.000 0.301 324 S C -0.819 173.804 174.600 0.038 0.000 1.096 324 S CA -0.733 57.493 58.200 0.044 0.000 1.063 324 S CB 1.279 64.520 63.200 0.067 0.000 1.042 324 S HN 0.693 nan 8.310 nan 0.000 0.494 325 M N 3.702 123.318 119.600 0.026 0.000 2.259 325 M HA 0.437 4.917 4.480 -0.000 0.000 0.304 325 M C -2.957 173.338 176.300 -0.008 0.000 1.019 325 M CA -2.145 53.159 55.300 0.007 0.000 0.922 325 M CB 2.138 34.739 32.600 0.002 0.000 1.600 325 M HN 0.273 nan 8.290 nan 0.000 0.433 326 P HA 0.214 nan 4.420 nan 0.000 0.286 326 P C -1.402 175.844 177.300 -0.090 0.000 1.269 326 P CA -0.252 62.790 63.100 -0.096 0.000 0.787 326 P CB 0.717 32.284 31.700 -0.222 0.000 0.920 327 E N 3.814 123.974 120.200 -0.066 0.000 2.079 327 E HA 0.209 4.559 4.350 -0.000 0.000 0.252 327 E C 0.077 176.640 176.600 -0.060 0.000 0.992 327 E CA -0.336 56.036 56.400 -0.047 0.000 0.829 327 E CB 0.329 30.020 29.700 -0.016 0.000 1.158 327 E HN 0.469 nan 8.360 nan 0.000 0.435 328 I N 2.802 123.309 120.570 -0.105 0.000 2.483 328 I HA -0.033 4.137 4.170 -0.000 0.000 0.291 328 I C 0.618 176.730 176.117 -0.008 0.000 1.112 328 I CA -0.022 61.198 61.300 -0.132 0.000 1.350 328 I CB -0.187 37.649 38.000 -0.273 0.000 1.419 328 I HN 0.136 nan 8.210 nan 0.000 0.523 329 N N 5.002 123.751 118.700 0.081 0.000 2.400 329 N HA 0.233 4.972 4.740 -0.000 0.000 0.288 329 N C -1.044 174.596 175.510 0.216 0.000 1.024 329 N CA -0.672 52.448 53.050 0.115 0.000 0.894 329 N CB 1.238 39.772 38.487 0.079 0.000 1.173 329 N HN 0.290 nan 8.380 nan 0.000 0.487 330 D N 2.429 122.930 120.400 0.169 0.000 2.631 330 D HA 0.507 5.146 4.640 -0.000 0.000 0.227 330 D C -0.508 175.817 176.300 0.042 0.000 1.146 330 D CA 0.020 54.104 54.000 0.140 0.000 1.009 330 D CB 0.292 41.170 40.800 0.130 0.000 1.057 330 D HN 0.589 nan 8.370 nan 0.000 0.509 335 V N -1.270 118.725 119.914 0.134 0.000 2.932 335 V HA 0.953 5.072 4.120 -0.000 0.000 0.307 335 V C -0.993 175.133 176.094 0.053 0.000 1.147 335 V CA -1.094 61.240 62.300 0.057 0.000 0.951 335 V CB 1.851 33.658 31.823 -0.027 0.000 1.031 335 V HN 1.265 nan 8.190 nan 0.000 0.426 336 K N 3.598 124.014 120.400 0.027 0.000 2.206 336 K HA 0.745 5.065 4.320 -0.000 0.000 0.264 336 K C -1.236 175.381 176.600 0.029 0.000 0.967 336 K CA -0.586 55.720 56.287 0.032 0.000 0.844 336 K CB 1.641 34.155 32.500 0.023 0.000 1.099 336 K HN 0.892 nan 8.250 nan 0.000 0.441 337 L N 5.370 126.622 121.223 0.048 0.000 2.262 337 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 337 L C 0.096 176.988 176.870 0.037 0.000 1.035 337 L CA -0.770 54.102 54.840 0.054 0.000 0.820 337 L CB 1.083 43.196 42.059 0.090 0.000 1.204 337 L HN 0.452 nan 8.230 nan 0.000 0.424 338 R N 3.491 124.007 120.500 0.026 0.000 2.196 338 R HA 0.371 4.711 4.340 -0.000 0.000 0.340 338 R C -0.883 175.430 176.300 0.023 0.000 1.043 338 R CA -0.451 55.661 56.100 0.019 0.000 0.883 338 R CB 1.430 31.737 30.300 0.011 0.000 1.078 338 R HN 0.263 nan 8.270 nan 0.000 0.462 339 V N 4.044 123.971 119.914 0.022 0.000 2.347 339 V HA 0.166 4.285 4.120 -0.000 0.000 0.280 339 V C 0.029 176.131 176.094 0.012 0.000 1.021 339 V CA -0.860 61.452 62.300 0.020 0.000 0.847 339 V CB 1.564 33.400 31.823 0.022 0.000 0.990 339 V HN 0.570 nan 8.190 nan 0.000 0.444 340 N N 4.695 123.402 118.700 0.011 0.000 2.446 340 N HA 0.520 5.260 4.740 -0.000 0.000 0.265 340 N C -1.137 174.375 175.510 0.003 0.000 0.975 340 N CA -0.227 52.827 53.050 0.006 0.000 0.928 340 N CB 1.724 40.216 38.487 0.008 0.000 1.160 340 N HN 0.351 nan 8.380 nan 0.000 0.495 341 V N 2.546 122.457 119.914 -0.005 0.000 2.513 341 V HA 0.417 4.536 4.120 -0.000 0.000 0.299 341 V C -0.661 175.419 176.094 -0.024 0.000 1.035 341 V CA -0.729 61.562 62.300 -0.014 0.000 0.889 341 V CB 1.684 33.492 31.823 -0.026 0.000 0.988 341 V HN 0.640 nan 8.190 nan 0.000 0.440 342 D N 3.410 123.798 120.400 -0.020 0.000 2.421 342 D HA 0.548 5.187 4.640 -0.000 0.000 0.254 342 D C 0.067 176.348 176.300 -0.031 0.000 1.238 342 D CA -0.203 53.785 54.000 -0.019 0.000 0.919 342 D CB 1.651 42.457 40.800 0.010 0.000 1.152 342 D HN 0.777 nan 8.370 nan 0.000 0.552 343 A N 2.384 125.132 122.820 -0.120 0.000 2.540 343 A HA 0.518 4.838 4.320 -0.000 0.000 0.239 343 A C 1.344 178.942 177.584 0.024 0.000 1.061 343 A CA 0.537 52.435 52.037 -0.232 0.000 0.758 343 A CB 0.303 18.857 19.000 -0.744 0.000 0.991 343 A HN 0.570 nan 8.150 nan 0.000 0.502 344 G N 1.083 110.014 108.800 0.218 0.000 2.466 344 G HA2 0.051 4.011 3.960 -0.000 0.000 0.204 344 G HA3 0.051 4.011 3.960 -0.000 0.000 0.204 344 G C 0.485 175.615 174.900 0.384 0.000 1.600 344 G CA 0.263 45.555 45.100 0.320 0.000 1.038 344 G HN 0.983 nan 8.290 nan 0.000 0.515 345 N N -1.216 117.705 118.700 0.368 0.000 2.443 345 N HA 0.401 5.141 4.740 -0.000 0.000 0.293 345 N C -0.861 174.757 175.510 0.181 0.000 1.159 345 N CA -0.653 52.549 53.050 0.253 0.000 0.904 345 N CB 1.525 40.139 38.487 0.212 0.000 1.214 345 N HN 0.217 nan 8.380 nan 0.000 0.513 346 R N 2.114 122.621 120.500 0.012 0.000 2.343 346 R HA 0.309 4.649 4.340 -0.000 0.000 0.320 346 R C -1.395 174.885 176.300 -0.033 0.000 0.956 346 R CA -0.489 55.544 56.100 -0.112 0.000 0.836 346 R CB 0.726 30.960 30.300 -0.110 0.000 1.151 346 R HN 0.421 nan 8.270 nan 0.000 0.450 347 F N 3.567 123.473 119.950 -0.074 0.000 2.410 347 F HA 0.327 4.854 4.527 -0.001 0.000 0.349 347 F C -0.548 175.199 175.800 -0.088 0.000 1.117 347 F CA -0.266 57.745 58.000 0.018 0.000 1.104 347 F CB 1.005 40.004 39.000 -0.001 0.000 1.122 347 F HN 0.399 nan 8.300 nan 0.000 0.483 348 Y N 2.926 123.267 120.300 0.069 0.000 2.376 348 Y HA 0.492 5.041 4.550 -0.000 0.000 0.326 348 Y C -0.538 175.408 175.900 0.077 0.000 0.970 348 Y CA -1.186 56.942 58.100 0.046 0.000 1.248 348 Y CB 1.359 39.815 38.460 -0.007 0.000 1.117 348 Y HN 0.159 nan 8.280 nan 0.000 0.476 349 V N 5.521 125.549 119.914 0.190 0.000 2.318 349 V HA 0.437 4.556 4.120 -0.000 0.000 0.271 349 V C 0.032 176.186 176.094 0.100 0.000 1.030 349 V CA -0.897 61.491 62.300 0.147 0.000 0.844 349 V CB 0.535 32.427 31.823 0.114 0.000 1.015 349 V HN 0.601 nan 8.190 nan 0.000 0.460 350 R N 5.085 125.640 120.500 0.092 0.000 2.312 350 R HA 0.530 4.870 4.340 -0.000 0.000 0.311 350 R C -0.133 176.196 176.300 0.048 0.000 1.004 350 R CA -0.568 55.570 56.100 0.064 0.000 0.902 350 R CB 1.984 32.318 30.300 0.056 0.000 1.073 350 R HN 0.764 nan 8.270 nan 0.000 0.457 351 K N 0.000 120.422 120.400 0.036 0.000 2.780 351 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 351 K CA 0.000 56.304 56.287 0.028 0.000 0.838 351 K CB 0.000 32.514 32.500 0.023 0.000 1.064 351 K HN 0.000 nan 8.250 nan 0.000 0.543