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 3gts_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.266 177.584 -0.530 0.000 1.274 2 A CA 0.000 51.801 52.037 -0.393 0.000 0.836 2 A CB 0.000 18.884 19.000 -0.194 0.000 0.831 3 T N 1.575 115.724 114.554 -0.676 0.000 2.910 3 T HA 0.667 5.017 4.350 0.000 0.000 0.323 3 T C -0.875 173.543 174.700 -0.470 0.000 1.091 3 T CA 0.259 62.110 62.100 -0.416 0.000 0.960 3 T CB -0.541 68.204 68.868 -0.206 0.000 1.024 3 T HN 0.238 nan 8.240 nan 0.000 0.509 4 F N 0.520 120.509 119.950 0.065 0.000 2.603 4 F HA 0.560 5.087 4.527 0.000 0.000 0.317 4 F C -0.097 175.747 175.800 0.073 0.000 1.066 4 F CA -1.545 56.496 58.000 0.068 0.000 0.941 4 F CB 1.746 40.723 39.000 -0.038 0.000 1.291 4 F HN 0.021 nan 8.300 nan 0.000 0.472 5 V N 3.126 123.244 119.914 0.339 0.000 2.270 5 V HA 0.253 4.373 4.120 0.000 0.000 0.263 5 V C 0.789 176.983 176.094 0.167 0.000 1.066 5 V CA -0.302 62.133 62.300 0.225 0.000 0.857 5 V CB 0.647 32.618 31.823 0.246 0.000 1.099 5 V HN 0.737 nan 8.190 nan 0.000 0.476 6 R N 2.066 122.603 120.500 0.062 0.000 2.115 6 R HA 0.031 4.371 4.340 0.000 0.000 0.226 6 R C 0.398 176.507 176.300 -0.320 0.000 1.100 6 R CA 0.592 56.649 56.100 -0.072 0.000 0.980 6 R CB 0.068 30.346 30.300 -0.037 0.000 0.875 6 R HN 0.554 nan 8.270 nan 0.000 0.445 7 N N 1.361 119.886 118.700 -0.291 0.000 2.895 7 N HA 0.231 4.971 4.740 0.000 0.000 0.277 7 N C -0.905 174.073 175.510 -0.887 0.000 1.185 7 N CA 0.275 52.982 53.050 -0.572 0.000 1.106 7 N CB 1.150 39.636 38.487 -0.002 0.000 1.422 7 N HN 0.209 nan 8.380 nan 0.000 0.521 8 A N 0.669 122.572 122.820 -1.528 0.000 2.583 8 A HA 0.410 4.730 4.320 0.000 0.000 0.292 8 A C -1.801 175.343 177.584 -0.734 0.000 1.045 8 A CA -0.920 50.568 52.037 -0.914 0.000 0.672 8 A CB 0.526 19.262 19.000 -0.439 0.000 1.283 8 A HN 0.344 nan 8.150 nan 0.000 0.419 9 W N 0.498 121.717 121.300 -0.135 0.000 2.287 9 W HA 0.610 5.271 4.660 0.001 0.000 0.313 9 W C -0.590 175.985 176.519 0.094 0.000 1.267 9 W CA 0.770 58.207 57.345 0.153 0.000 1.201 9 W CB 0.655 30.197 29.460 0.136 0.000 1.196 9 W HN 0.576 nan 8.180 nan 0.000 0.536 10 Y N 1.175 121.779 120.300 0.507 0.000 2.499 10 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 10 Y C -0.032 175.916 175.900 0.080 0.000 0.987 10 Y CA -1.423 56.839 58.100 0.269 0.000 1.044 10 Y CB 1.261 39.739 38.460 0.029 0.000 1.245 10 Y HN -0.070 nan 8.280 nan 0.000 0.461 11 V N 2.900 122.695 119.914 -0.198 0.000 2.488 11 V HA 0.260 4.381 4.120 0.000 0.000 0.277 11 V C 0.573 176.377 176.094 -0.484 0.000 1.046 11 V CA 0.474 62.325 62.300 -0.749 0.000 0.986 11 V CB 0.819 31.889 31.823 -1.255 0.000 0.989 11 V HN 1.048 nan 8.190 nan 0.000 0.475 12 A N 4.090 126.652 122.820 -0.430 0.000 2.197 12 A HA 0.809 5.129 4.320 0.000 0.000 0.210 12 A C 0.825 178.235 177.584 -0.289 0.000 1.180 12 A CA 0.755 52.640 52.037 -0.254 0.000 0.846 12 A CB 0.256 19.154 19.000 -0.171 0.000 0.884 12 A HN 1.294 nan 8.150 nan 0.000 0.487 13 A N -1.355 121.150 122.820 -0.524 0.000 2.567 13 A HA 0.581 4.902 4.320 0.000 0.000 0.291 13 A C -1.448 175.873 177.584 -0.438 0.000 1.048 13 A CA -0.585 51.245 52.037 -0.345 0.000 0.661 13 A CB 0.050 18.926 19.000 -0.205 0.000 1.288 13 A HN 0.228 nan 8.150 nan 0.000 0.424 14 L N 0.900 121.990 121.223 -0.221 0.000 2.357 14 L HA 0.363 4.703 4.340 0.000 0.000 0.273 14 L C -1.584 175.193 176.870 -0.155 0.000 1.080 14 L CA -2.014 52.707 54.840 -0.199 0.000 0.803 14 L CB 1.641 43.649 42.059 -0.085 0.000 1.174 14 L HN 0.517 nan 8.230 nan 0.000 0.443 15 P HA -0.247 nan 4.420 nan 0.000 0.216 15 P C 1.126 178.382 177.300 -0.074 0.000 1.157 15 P CA 1.261 64.301 63.100 -0.100 0.000 0.880 15 P CB 0.062 31.712 31.700 -0.083 0.000 0.791 16 E N 0.293 120.452 120.200 -0.067 0.000 2.401 16 E HA -0.206 4.144 4.350 0.000 0.000 0.199 16 E C 1.301 177.869 176.600 -0.052 0.000 1.023 16 E CA 1.174 57.544 56.400 -0.050 0.000 0.859 16 E CB -0.859 28.815 29.700 -0.043 0.000 0.780 16 E HN 0.431 nan 8.360 nan 0.000 0.523 17 E N 0.550 120.708 120.200 -0.070 0.000 2.371 17 E HA 0.131 4.481 4.350 0.000 0.000 0.194 17 E C 0.589 177.151 176.600 -0.063 0.000 1.012 17 E CA 0.086 56.439 56.400 -0.078 0.000 0.860 17 E CB 0.240 29.870 29.700 -0.115 0.000 0.811 17 E HN 0.260 nan 8.360 nan 0.000 0.502 18 L N 0.596 121.787 121.223 -0.054 0.000 2.360 18 L HA 0.363 4.703 4.340 0.000 0.000 0.271 18 L C 0.428 177.296 176.870 -0.004 0.000 1.057 18 L CA -0.536 54.288 54.840 -0.027 0.000 0.803 18 L CB 1.466 43.504 42.059 -0.035 0.000 1.207 18 L HN 0.024 nan 8.230 nan 0.000 0.445 19 S N -0.622 115.094 115.700 0.028 0.000 2.761 19 S HA 0.200 4.671 4.470 0.000 0.000 0.290 19 S C 0.170 174.818 174.600 0.079 0.000 1.222 19 S CA -0.861 57.360 58.200 0.036 0.000 0.954 19 S CB 1.156 64.365 63.200 0.015 0.000 1.281 19 S HN 0.599 nan 8.310 nan 0.000 0.527 20 E N 0.545 120.780 120.200 0.059 0.000 2.358 20 E HA 0.028 4.378 4.350 0.000 0.000 0.195 20 E C 0.298 176.913 176.600 0.025 0.000 1.010 20 E CA 0.406 56.844 56.400 0.064 0.000 0.856 20 E CB 0.013 29.731 29.700 0.030 0.000 0.795 20 E HN 0.374 nan 8.360 nan 0.000 0.504 21 K N 2.479 122.891 120.400 0.020 0.000 2.284 21 K HA 0.179 4.499 4.320 0.000 0.000 0.287 21 K C -2.641 173.970 176.600 0.018 0.000 1.081 21 K CA -2.207 54.079 56.287 -0.001 0.000 0.910 21 K CB 0.813 33.310 32.500 -0.005 0.000 1.088 21 K HN -0.268 nan 8.250 nan 0.000 0.478 22 P HA -0.073 nan 4.420 nan 0.000 0.267 22 P C -1.114 176.200 177.300 0.024 0.000 1.200 22 P CA -0.336 62.791 63.100 0.045 0.000 0.772 22 P CB 0.459 32.149 31.700 -0.016 0.000 0.855 23 L N 2.862 124.103 121.223 0.031 0.000 2.313 23 L HA 0.664 5.005 4.340 0.000 0.000 0.283 23 L C 0.114 176.971 176.870 -0.022 0.000 1.013 23 L CA -0.168 54.661 54.840 -0.018 0.000 0.816 23 L CB 0.956 42.986 42.059 -0.049 0.000 1.236 23 L HN 0.425 nan 8.230 nan 0.000 0.419 24 G N 4.292 113.073 108.800 -0.032 0.000 2.320 24 G HA2 0.587 4.547 3.960 0.000 0.000 0.300 24 G HA3 0.587 4.547 3.960 0.000 0.000 0.300 24 G C -0.845 174.025 174.900 -0.050 0.000 1.126 24 G CA -0.477 44.605 45.100 -0.030 0.000 0.896 24 G HN 0.744 nan 8.290 nan 0.000 0.436 25 R N 1.076 121.539 120.500 -0.061 0.000 2.626 25 R HA 0.529 4.870 4.340 0.000 0.000 0.274 25 R C -0.837 175.436 176.300 -0.045 0.000 1.031 25 R CA -0.483 55.578 56.100 -0.065 0.000 0.898 25 R CB 1.677 31.879 30.300 -0.163 0.000 1.222 25 R HN 0.441 nan 8.270 nan 0.000 0.455 26 T N 5.019 119.603 114.554 0.050 0.000 2.749 26 T HA 0.497 4.847 4.350 0.000 0.000 0.287 26 T C -0.482 174.255 174.700 0.063 0.000 0.970 26 T CA -0.379 61.736 62.100 0.026 0.000 0.980 26 T CB 0.505 69.394 68.868 0.034 0.000 0.924 26 T HN 0.233 nan 8.240 nan 0.000 0.456 27 I N 4.535 125.035 120.570 -0.117 0.000 2.436 27 I HA 0.312 4.482 4.170 0.000 0.000 0.289 27 I C 0.595 176.464 176.117 -0.413 0.000 1.010 27 I CA -1.006 60.158 61.300 -0.226 0.000 1.098 27 I CB 1.452 39.283 38.000 -0.280 0.000 1.266 27 I HN 0.714 nan 8.210 nan 0.000 0.434 28 L N 6.485 127.302 121.223 -0.678 0.000 3.762 28 L HA -0.259 4.081 4.340 0.000 0.000 0.460 28 L C 0.025 176.589 176.870 -0.510 0.000 1.255 28 L CA 0.377 54.535 54.840 -1.136 0.000 0.783 28 L CB -1.668 39.806 42.059 -0.976 0.000 1.600 28 L HN 0.766 nan 8.230 nan 0.000 0.862 29 D N -1.241 119.016 120.400 -0.238 0.000 3.012 29 D HA -0.141 4.499 4.640 0.000 0.000 0.222 29 D C 0.481 176.762 176.300 -0.032 0.000 1.167 29 D CA 1.809 55.807 54.000 -0.004 0.000 0.854 29 D CB -0.608 40.307 40.800 0.192 0.000 1.107 29 D HN 0.615 nan 8.370 nan 0.000 0.421 30 T N 1.431 115.921 114.554 -0.107 0.000 2.791 30 T HA 0.422 4.772 4.350 0.000 0.000 0.288 30 T C -2.452 172.176 174.700 -0.120 0.000 0.999 30 T CA -1.184 60.859 62.100 -0.094 0.000 0.952 30 T CB 2.846 71.631 68.868 -0.139 0.000 0.938 30 T HN -0.104 nan 8.240 nan 0.000 0.444 31 P HA 0.381 nan 4.420 nan 0.000 0.282 31 P C -0.971 176.280 177.300 -0.081 0.000 1.262 31 P CA -0.405 62.659 63.100 -0.059 0.000 0.773 31 P CB 0.808 32.495 31.700 -0.022 0.000 0.879 32 L N 2.602 123.759 121.223 -0.110 0.000 2.341 32 L HA 0.762 5.102 4.340 0.000 0.000 0.267 32 L C 0.305 177.151 176.870 -0.039 0.000 1.009 32 L CA -1.184 53.586 54.840 -0.117 0.000 0.819 32 L CB 2.172 44.088 42.059 -0.238 0.000 1.323 32 L HN 0.289 nan 8.230 nan 0.000 0.425 33 A N 3.658 126.491 122.820 0.023 0.000 2.267 33 A HA 0.750 5.071 4.320 0.000 0.000 0.315 33 A C -0.796 176.875 177.584 0.146 0.000 1.297 33 A CA -0.374 51.715 52.037 0.086 0.000 0.865 33 A CB 0.334 19.404 19.000 0.118 0.000 1.165 33 A HN 0.618 nan 8.150 nan 0.000 0.513 34 L N 3.876 125.163 121.223 0.107 0.000 2.305 34 L HA 0.710 5.051 4.340 0.000 0.000 0.284 34 L C -0.576 176.394 176.870 0.168 0.000 1.013 34 L CA -0.743 54.136 54.840 0.065 0.000 0.819 34 L CB 0.926 42.966 42.059 -0.033 0.000 1.227 34 L HN 0.851 nan 8.230 nan 0.000 0.417 35 Y N 0.969 121.267 120.300 -0.004 0.000 2.638 35 Y HA 0.648 5.198 4.550 0.000 0.000 0.335 35 Y C -1.084 174.821 175.900 0.007 0.000 1.155 35 Y CA -1.456 56.644 58.100 -0.000 0.000 1.046 35 Y CB 1.488 39.956 38.460 0.013 0.000 1.303 35 Y HN 0.439 nan 8.280 nan 0.000 0.460 36 R N 2.445 123.022 120.500 0.128 0.000 2.295 36 R HA 0.379 4.719 4.340 0.000 0.000 0.324 36 R C -0.907 175.482 176.300 0.147 0.000 0.968 36 R CA -0.418 55.708 56.100 0.043 0.000 0.837 36 R CB 1.107 31.425 30.300 0.029 0.000 1.133 36 R HN 0.926 nan 8.270 nan 0.000 0.450 37 Q N 4.757 124.615 119.800 0.096 0.000 2.471 37 Q HA 0.108 4.448 4.340 0.000 0.000 0.223 37 Q C -1.467 174.576 176.000 0.071 0.000 1.045 37 Q CA -1.620 54.270 55.803 0.145 0.000 0.956 37 Q CB 0.540 29.342 28.738 0.106 0.000 1.249 37 Q HN 0.481 nan 8.270 nan 0.000 0.549 38 P HA -0.220 nan 4.420 nan 0.000 0.217 38 P C 0.322 177.628 177.300 0.009 0.000 1.148 38 P CA 1.609 64.717 63.100 0.014 0.000 0.828 38 P CB 0.046 31.738 31.700 -0.013 0.000 0.783 39 D N -1.316 119.091 120.400 0.011 0.000 2.336 39 D HA 0.060 4.701 4.640 0.000 0.000 0.229 39 D C 1.485 177.789 176.300 0.006 0.000 1.061 39 D CA 0.624 54.629 54.000 0.007 0.000 0.875 39 D CB -0.966 39.840 40.800 0.010 0.000 0.904 39 D HN 0.295 nan 8.370 nan 0.000 0.525 40 G N -0.683 108.123 108.800 0.009 0.000 2.199 40 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 40 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 40 G C 0.195 175.091 174.900 -0.007 0.000 0.982 40 G CA 0.221 45.322 45.100 0.002 0.000 0.632 40 G HN 0.402 nan 8.290 nan 0.000 0.529 41 V N 1.637 121.546 119.914 -0.008 0.000 2.530 41 V HA 0.454 4.574 4.120 0.000 0.000 0.282 41 V C 1.182 177.240 176.094 -0.059 0.000 1.048 41 V CA -0.539 61.748 62.300 -0.022 0.000 0.997 41 V CB 1.661 33.478 31.823 -0.010 0.000 0.987 41 V HN 0.246 nan 8.190 nan 0.000 0.477 42 V N 4.852 124.723 119.914 -0.071 0.000 2.614 42 V HA 0.563 4.683 4.120 0.000 0.000 0.291 42 V C 0.619 176.601 176.094 -0.185 0.000 1.049 42 V CA 0.125 62.347 62.300 -0.130 0.000 1.038 42 V CB 1.181 32.952 31.823 -0.086 0.000 0.980 42 V HN 1.047 nan 8.190 nan 0.000 0.481 43 A N 4.237 126.817 122.820 -0.399 0.000 2.380 43 A HA 0.953 5.273 4.320 0.000 0.000 0.315 43 A C -0.288 177.113 177.584 -0.305 0.000 1.101 43 A CA -0.362 51.433 52.037 -0.403 0.000 0.771 43 A CB 1.794 20.385 19.000 -0.681 0.000 1.287 43 A HN 1.371 nan 8.150 nan 0.000 0.436 44 A N 1.935 124.716 122.820 -0.064 0.000 2.411 44 A HA 0.655 4.975 4.320 0.000 0.000 0.285 44 A C -0.952 176.759 177.584 0.213 0.000 1.129 44 A CA -0.248 51.822 52.037 0.054 0.000 0.736 44 A CB 0.333 19.378 19.000 0.076 0.000 1.186 44 A HN 0.754 nan 8.150 nan 0.000 0.445 45 L N 1.953 123.301 121.223 0.207 0.000 2.333 45 L HA 0.533 4.874 4.340 0.000 0.000 0.269 45 L C -0.263 176.754 176.870 0.246 0.000 1.010 45 L CA -1.266 53.720 54.840 0.243 0.000 0.818 45 L CB 1.762 43.914 42.059 0.155 0.000 1.306 45 L HN 0.679 nan 8.230 nan 0.000 0.430 46 L N 1.541 122.955 121.223 0.319 0.000 2.513 46 L HA 0.017 4.357 4.340 0.000 0.000 0.272 46 L C 0.539 177.466 176.870 0.094 0.000 1.187 46 L CA 0.445 55.450 54.840 0.275 0.000 0.895 46 L CB 0.054 42.255 42.059 0.236 0.000 1.147 46 L HN 0.487 nan 8.230 nan 0.000 0.483 47 D N 5.812 126.245 120.400 0.054 0.000 2.977 47 D HA 0.152 4.792 4.640 0.000 0.000 0.241 47 D C -0.573 175.749 176.300 0.037 0.000 1.206 47 D CA 0.448 54.465 54.000 0.029 0.000 0.902 47 D CB -0.659 40.149 40.800 0.013 0.000 1.131 47 D HN 0.458 nan 8.370 nan 0.000 0.447 48 I N 0.871 121.467 120.570 0.043 0.000 2.531 48 I HA 0.081 4.251 4.170 0.000 0.000 0.283 48 I C -0.165 176.029 176.117 0.128 0.000 1.083 48 I CA -0.948 60.409 61.300 0.094 0.000 1.071 48 I CB 1.568 39.600 38.000 0.053 0.000 1.210 48 I HN -0.020 nan 8.210 nan 0.000 0.450 49 C N 8.073 127.477 119.300 0.173 0.000 2.596 49 C HA 0.103 4.563 4.460 0.000 0.000 0.414 49 C C -0.781 174.394 174.990 0.308 0.000 1.396 49 C CA -0.625 58.510 59.018 0.195 0.000 1.698 49 C CB 0.415 28.326 27.740 0.286 0.000 2.572 49 C HN 0.606 nan 8.230 nan 0.000 0.604 50 P HA -0.113 nan 4.420 nan 0.000 0.222 50 P C 1.295 178.744 177.300 0.248 0.000 1.147 50 P CA 1.366 64.646 63.100 0.300 0.000 0.790 50 P CB -0.222 31.643 31.700 0.275 0.000 0.780 51 H N 0.090 119.228 119.070 0.113 0.000 2.265 51 H HA 0.127 4.683 4.556 0.000 0.000 0.305 51 H C 0.831 176.009 175.328 -0.251 0.000 1.054 51 H CA 1.096 57.122 56.048 -0.038 0.000 1.296 51 H CB 0.314 30.074 29.762 -0.003 0.000 1.395 51 H HN -0.112 nan 8.280 nan 0.000 0.502 52 R N -0.801 119.431 120.500 -0.446 0.000 2.642 52 R HA 0.116 4.457 4.340 0.000 0.000 0.435 52 R C -0.615 175.480 176.300 -0.342 0.000 1.046 52 R CA -0.016 55.663 56.100 -0.702 0.000 1.103 52 R CB 0.450 30.396 30.300 -0.590 0.000 1.425 52 R HN 0.429 nan 8.270 nan 0.000 0.586 53 F N -1.257 118.751 119.950 0.097 0.000 2.953 53 F HA -0.321 4.206 4.527 0.000 0.000 0.292 53 F C 0.828 176.687 175.800 0.098 0.000 0.747 53 F CA 0.044 58.097 58.000 0.088 0.000 1.222 53 F CB -1.744 37.290 39.000 0.057 0.000 1.457 53 F HN 0.203 nan 8.300 nan 0.000 0.383 54 A N 1.247 124.242 122.820 0.293 0.000 2.429 54 A HA 0.412 4.732 4.320 0.000 0.000 0.242 54 A C -1.774 175.892 177.584 0.135 0.000 1.088 54 A CA -0.725 51.425 52.037 0.188 0.000 0.784 54 A CB -0.112 19.025 19.000 0.229 0.000 1.038 54 A HN 0.059 nan 8.150 nan 0.000 0.501 55 P HA 0.198 nan 4.420 nan 0.000 0.286 55 P C 0.427 177.754 177.300 0.045 0.000 1.321 55 P CA -0.094 63.033 63.100 0.046 0.000 0.790 55 P CB 0.674 32.383 31.700 0.015 0.000 0.897 56 L N 2.766 124.014 121.223 0.043 0.000 2.191 56 L HA -0.172 4.168 4.340 0.000 0.000 0.212 56 L C 2.483 179.358 176.870 0.009 0.000 1.103 56 L CA 1.781 56.641 54.840 0.033 0.000 0.769 56 L CB -0.896 41.155 42.059 -0.014 0.000 0.908 56 L HN 0.376 nan 8.230 nan 0.000 0.438 57 S N -1.509 114.196 115.700 0.010 0.000 2.469 57 S HA -0.155 4.315 4.470 0.000 0.000 0.238 57 S C 1.254 175.848 174.600 -0.011 0.000 0.998 57 S CA 1.065 59.266 58.200 0.001 0.000 0.957 57 S CB -0.283 62.920 63.200 0.005 0.000 0.764 57 S HN 0.377 nan 8.310 nan 0.000 0.514 58 D N 1.626 122.022 120.400 -0.006 0.000 2.339 58 D HA 0.289 4.929 4.640 0.000 0.000 0.217 58 D C 1.055 177.350 176.300 -0.008 0.000 1.050 58 D CA 0.349 54.342 54.000 -0.011 0.000 0.856 58 D CB 0.047 40.837 40.800 -0.016 0.000 0.922 58 D HN 0.528 nan 8.370 nan 0.000 0.518 59 G N 0.465 109.262 108.800 -0.005 0.000 2.532 59 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 59 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 59 G C 0.122 175.003 174.900 -0.031 0.000 1.349 59 G CA -0.538 44.563 45.100 0.001 0.000 1.038 59 G HN 0.178 nan 8.290 nan 0.000 0.518 60 I N -3.177 117.376 120.570 -0.027 0.000 3.108 60 I HA 0.665 4.835 4.170 0.000 0.000 0.312 60 I C -1.224 174.858 176.117 -0.058 0.000 1.095 60 I CA -1.296 59.975 61.300 -0.047 0.000 1.000 60 I CB 1.979 39.964 38.000 -0.024 0.000 1.229 60 I HN 0.176 nan 8.210 nan 0.000 0.454 61 L N 3.074 124.255 121.223 -0.071 0.000 2.326 61 L HA 0.499 4.839 4.340 0.000 0.000 0.278 61 L C -0.270 176.582 176.870 -0.029 0.000 1.092 61 L CA -0.139 54.663 54.840 -0.063 0.000 0.810 61 L CB 1.423 43.442 42.059 -0.068 0.000 1.153 61 L HN 0.384 nan 8.230 nan 0.000 0.439 62 V N 4.217 124.126 119.914 -0.008 0.000 2.443 62 V HA 0.367 4.487 4.120 0.000 0.000 0.293 62 V C -0.252 175.822 176.094 -0.033 0.000 1.021 62 V CA -0.859 61.435 62.300 -0.010 0.000 0.848 62 V CB 1.448 33.278 31.823 0.012 0.000 0.998 62 V HN 0.873 nan 8.190 nan 0.000 0.424 63 N N 4.015 122.670 118.700 -0.075 0.000 2.725 63 N HA -0.221 4.520 4.740 0.000 0.000 0.249 63 N C 1.141 176.446 175.510 -0.342 0.000 1.103 63 N CA 1.381 54.350 53.050 -0.136 0.000 0.707 63 N CB -1.166 37.284 38.487 -0.061 0.000 1.043 63 N HN 1.574 nan 8.380 nan 0.000 0.553 64 G N -1.400 107.256 108.800 -0.240 0.000 2.179 64 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 64 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 64 G C -0.191 174.556 174.900 -0.255 0.000 0.977 64 G CA 0.831 45.780 45.100 -0.252 0.000 0.641 64 G HN 0.793 nan 8.290 nan 0.000 0.533 65 H N -1.096 118.005 119.070 0.052 0.000 2.469 65 H HA 0.587 5.143 4.556 0.000 0.000 0.342 65 H C 0.042 175.384 175.328 0.023 0.000 1.115 65 H CA -1.144 54.951 56.048 0.077 0.000 1.204 65 H CB 1.933 31.737 29.762 0.070 0.000 1.492 65 H HN 0.185 nan 8.280 nan 0.000 0.499 66 L N 2.764 124.065 121.223 0.130 0.000 2.462 66 L HA 0.069 4.409 4.340 0.000 0.000 0.272 66 L C -0.028 176.943 176.870 0.167 0.000 1.166 66 L CA 0.323 55.147 54.840 -0.027 0.000 0.880 66 L CB 0.461 42.397 42.059 -0.204 0.000 1.142 66 L HN 0.669 nan 8.230 nan 0.000 0.473 67 Q N 5.346 125.210 119.800 0.105 0.000 2.307 67 Q HA 0.246 4.586 4.340 0.000 0.000 0.262 67 Q C -0.769 175.334 176.000 0.171 0.000 0.961 67 Q CA -0.746 55.149 55.803 0.153 0.000 0.882 67 Q CB 1.309 30.104 28.738 0.095 0.000 1.264 67 Q HN 0.890 nan 8.270 nan 0.000 0.446 68 C N 6.820 126.281 119.300 0.270 0.000 2.634 68 C HA 0.188 4.648 4.460 0.000 0.000 0.418 68 C C -0.945 174.156 174.990 0.185 0.000 1.373 68 C CA -1.201 57.972 59.018 0.258 0.000 1.756 68 C CB 0.196 28.160 27.740 0.372 0.000 2.589 68 C HN 0.771 nan 8.230 nan 0.000 0.602 69 P HA -0.072 nan 4.420 nan 0.000 0.237 69 P C 0.993 178.361 177.300 0.114 0.000 1.178 69 P CA 1.356 64.510 63.100 0.090 0.000 0.766 69 P CB -0.078 31.644 31.700 0.036 0.000 0.876 70 Y N 0.562 120.841 120.300 -0.034 0.000 2.190 70 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 70 Y C 1.281 176.924 175.900 -0.427 0.000 1.115 70 Y CA 0.879 58.834 58.100 -0.242 0.000 1.107 70 Y CB 0.232 38.575 38.460 -0.194 0.000 1.033 70 Y HN 0.035 nan 8.280 nan 0.000 0.502 71 H N -1.411 117.811 119.070 0.255 0.000 2.649 71 H HA 0.288 4.844 4.556 0.000 0.000 0.258 71 H C 0.877 176.362 175.328 0.261 0.000 1.165 71 H CA 0.388 56.552 56.048 0.192 0.000 1.006 71 H CB 0.965 30.744 29.762 0.029 0.000 1.743 71 H HN 0.499 nan 8.280 nan 0.000 0.609 72 G N 0.973 109.924 108.800 0.251 0.000 2.162 72 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 72 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 72 G C 0.168 175.134 174.900 0.109 0.000 0.976 72 G CA -0.002 45.195 45.100 0.162 0.000 0.655 72 G HN 0.325 nan 8.290 nan 0.000 0.533 73 L N 0.511 121.803 121.223 0.115 0.000 2.453 73 L HA 0.356 4.696 4.340 0.000 0.000 0.272 73 L C 0.717 177.487 176.870 -0.167 0.000 1.182 73 L CA 0.344 55.128 54.840 -0.092 0.000 0.858 73 L CB 0.462 42.457 42.059 -0.106 0.000 1.120 73 L HN 0.290 nan 8.230 nan 0.000 0.474 74 E N 2.753 122.752 120.200 -0.335 0.000 2.195 74 E HA 0.589 4.939 4.350 0.000 0.000 0.271 74 E C -1.423 174.880 176.600 -0.495 0.000 0.923 74 E CA -0.559 55.727 56.400 -0.191 0.000 0.790 74 E CB 1.921 31.622 29.700 0.002 0.000 1.155 74 E HN 0.205 nan 8.360 nan 0.000 0.402 75 F N 0.869 120.863 119.950 0.074 0.000 2.577 75 F HA 0.273 4.800 4.527 0.000 0.000 0.318 75 F C 0.170 176.040 175.800 0.116 0.000 1.065 75 F CA -1.157 56.883 58.000 0.066 0.000 0.929 75 F CB 1.266 40.332 39.000 0.111 0.000 1.237 75 F HN 0.388 nan 8.300 nan 0.000 0.468 76 D N -0.336 120.224 120.400 0.266 0.000 2.478 76 D HA 0.365 5.005 4.640 0.000 0.000 0.263 76 D C 1.305 177.799 176.300 0.322 0.000 1.153 76 D CA -0.642 53.545 54.000 0.313 0.000 1.038 76 D CB 0.562 41.468 40.800 0.178 0.000 1.120 76 D HN 0.622 nan 8.370 nan 0.000 0.564 77 G N -1.327 107.638 108.800 0.274 0.000 2.501 77 G HA2 -0.056 3.905 3.960 0.000 0.000 0.220 77 G HA3 -0.056 3.905 3.960 0.000 0.000 0.220 77 G C 1.198 176.174 174.900 0.126 0.000 1.114 77 G CA 0.496 45.697 45.100 0.167 0.000 0.757 77 G HN 0.632 nan 8.290 nan 0.000 0.559 78 G N -0.906 107.974 108.800 0.133 0.000 3.042 78 G HA2 0.382 4.342 3.960 0.000 0.000 0.212 78 G HA3 0.382 4.342 3.960 0.000 0.000 0.212 78 G C 1.235 176.201 174.900 0.109 0.000 1.166 78 G CA 0.441 45.600 45.100 0.098 0.000 0.767 78 G HN 1.302 nan 8.290 nan 0.000 0.546 79 G N -0.742 108.158 108.800 0.166 0.000 2.176 79 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 79 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 79 G C 0.335 175.398 174.900 0.273 0.000 0.979 79 G CA 0.408 45.617 45.100 0.181 0.000 0.641 79 G HN 0.799 nan 8.290 nan 0.000 0.530 80 Q N 0.243 120.171 119.800 0.214 0.000 2.304 80 Q HA 0.442 4.782 4.340 0.000 0.000 0.260 80 Q C 0.664 176.751 176.000 0.145 0.000 0.965 80 Q CA -0.304 55.594 55.803 0.159 0.000 0.898 80 Q CB 0.656 29.439 28.738 0.076 0.000 1.196 80 Q HN 0.546 nan 8.270 nan 0.000 0.402 81 C N 5.520 124.853 119.300 0.055 0.000 2.555 81 C HA 0.256 4.716 4.460 0.000 0.000 0.385 81 C C 1.394 176.260 174.990 -0.207 0.000 1.296 81 C CA -0.215 58.654 59.018 -0.249 0.000 1.757 81 C CB -1.007 26.575 27.740 -0.264 0.000 2.445 81 C HN 0.800 nan 8.230 nan 0.000 0.571 82 V N 3.558 123.314 119.914 -0.262 0.000 3.621 82 V HA 0.379 4.499 4.120 0.000 0.000 0.285 82 V C 0.570 176.609 176.094 -0.092 0.000 1.346 82 V CA 0.549 62.724 62.300 -0.207 0.000 1.104 82 V CB -1.041 30.546 31.823 -0.392 0.000 0.913 82 V HN 0.941 nan 8.190 nan 0.000 0.432 83 H N 1.196 120.111 119.070 -0.257 0.000 3.137 83 H HA 0.399 4.955 4.556 0.000 0.000 0.336 83 H C -1.971 173.234 175.328 -0.205 0.000 1.055 83 H CA -0.287 55.646 56.048 -0.191 0.000 1.349 83 H CB 2.035 31.709 29.762 -0.146 0.000 1.939 83 H HN 0.340 nan 8.280 nan 0.000 0.487 84 N N 6.394 124.668 118.700 -0.709 0.000 2.573 84 N HA 0.204 4.944 4.740 0.000 0.000 0.262 84 N C -2.289 172.804 175.510 -0.694 0.000 1.029 84 N CA -2.060 50.679 53.050 -0.519 0.000 0.882 84 N CB 1.873 40.186 38.487 -0.291 0.000 1.204 84 N HN 0.339 nan 8.380 nan 0.000 0.519 85 P HA 0.033 nan 4.420 nan 0.000 0.252 85 P C -0.749 176.181 177.300 -0.617 0.000 1.265 85 P CA 0.475 63.215 63.100 -0.599 0.000 0.775 85 P CB -0.090 31.355 31.700 -0.425 0.000 1.128 86 H N -0.137 118.822 119.070 -0.186 0.000 2.466 86 H HA 0.409 4.965 4.556 0.000 0.000 0.338 86 H C 1.479 176.730 175.328 -0.128 0.000 1.091 86 H CA 0.280 56.242 56.048 -0.142 0.000 1.207 86 H CB 1.518 31.176 29.762 -0.172 0.000 1.466 86 H HN 0.110 nan 8.280 nan 0.000 0.493 87 G N 3.337 112.148 108.800 0.019 0.000 2.596 87 G HA2 -0.446 3.515 3.960 0.000 0.000 0.295 87 G HA3 -0.446 3.515 3.960 0.000 0.000 0.295 87 G C 1.020 175.896 174.900 -0.039 0.000 1.240 87 G CA 0.743 45.834 45.100 -0.015 0.000 0.985 87 G HN 0.774 nan 8.290 nan 0.000 0.555 88 N N 1.993 120.669 118.700 -0.041 0.000 2.609 88 N HA 0.323 5.063 4.740 0.000 0.000 0.190 88 N C 1.842 177.312 175.510 -0.066 0.000 1.157 88 N CA 1.735 54.758 53.050 -0.045 0.000 0.918 88 N CB -0.507 37.957 38.487 -0.038 0.000 0.978 88 N HN 2.361 nan 8.380 nan 0.000 0.448 89 G N -1.258 107.487 108.800 -0.092 0.000 2.225 89 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 89 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 89 G C 0.325 175.146 174.900 -0.131 0.000 1.024 89 G CA 0.360 45.371 45.100 -0.149 0.000 0.784 89 G HN 0.877 nan 8.290 nan 0.000 0.507 90 A N -0.466 122.299 122.820 -0.093 0.000 2.466 90 A HA 0.655 4.975 4.320 0.000 0.000 0.238 90 A C 0.979 178.510 177.584 -0.089 0.000 1.074 90 A CA 0.366 52.358 52.037 -0.076 0.000 0.774 90 A CB 0.276 19.244 19.000 -0.055 0.000 1.015 90 A HN 0.597 nan 8.150 nan 0.000 0.498 91 R N 1.750 122.207 120.500 -0.072 0.000 2.629 91 R HA 0.258 4.598 4.340 0.000 0.000 0.277 91 R C -2.591 173.685 176.300 -0.040 0.000 1.637 91 R CA -1.232 54.824 56.100 -0.073 0.000 1.663 91 R CB 0.683 30.931 30.300 -0.087 0.000 1.228 91 R HN 0.662 nan 8.270 nan 0.000 0.632 92 P HA 0.063 nan 4.420 nan 0.000 0.272 92 P C 0.581 177.886 177.300 0.007 0.000 1.230 92 P CA -0.097 62.997 63.100 -0.009 0.000 0.788 92 P CB 1.066 32.762 31.700 -0.008 0.000 0.949 93 A N 2.096 124.925 122.820 0.015 0.000 2.032 93 A HA -0.188 4.132 4.320 0.000 0.000 0.221 93 A C 2.158 179.771 177.584 0.049 0.000 1.165 93 A CA 2.068 54.123 52.037 0.030 0.000 0.645 93 A CB -1.517 17.498 19.000 0.024 0.000 0.807 93 A HN 0.696 nan 8.150 nan 0.000 0.453 94 S N -0.401 115.327 115.700 0.046 0.000 2.500 94 S HA 0.011 4.481 4.470 0.000 0.000 0.239 94 S C 1.438 176.097 174.600 0.098 0.000 0.989 94 S CA 1.162 59.401 58.200 0.065 0.000 0.951 94 S CB -0.502 62.729 63.200 0.053 0.000 0.759 94 S HN 0.497 nan 8.310 nan 0.000 0.523 95 L N 0.884 122.163 121.223 0.094 0.000 2.592 95 L HA 0.212 4.552 4.340 0.000 0.000 0.227 95 L C 0.223 177.250 176.870 0.262 0.000 1.127 95 L CA -0.201 54.726 54.840 0.145 0.000 0.884 95 L CB -0.456 41.633 42.059 0.051 0.000 1.065 95 L HN 0.252 nan 8.230 nan 0.000 0.457 96 N N 0.459 119.279 118.700 0.200 0.000 2.525 96 N HA 0.144 4.885 4.740 0.000 0.000 0.271 96 N C -0.445 175.195 175.510 0.216 0.000 1.194 96 N CA 0.082 53.277 53.050 0.243 0.000 0.964 96 N CB 2.572 41.141 38.487 0.136 0.000 1.126 96 N HN -0.194 nan 8.380 nan 0.000 0.452 97 V N 1.410 121.433 119.914 0.181 0.000 2.769 97 V HA 0.324 4.444 4.120 0.000 0.000 0.312 97 V C 0.326 176.421 176.094 0.002 0.000 1.058 97 V CA -1.025 61.284 62.300 0.014 0.000 0.952 97 V CB 1.694 33.361 31.823 -0.260 0.000 1.019 97 V HN 0.671 nan 8.190 nan 0.000 0.445 98 R N 3.269 123.753 120.500 -0.028 0.000 2.570 98 R HA 0.266 4.607 4.340 0.000 0.000 0.277 98 R C -0.272 175.965 176.300 -0.106 0.000 1.039 98 R CA 0.447 56.478 56.100 -0.116 0.000 1.065 98 R CB 0.498 30.680 30.300 -0.196 0.000 0.964 98 R HN 0.775 nan 8.270 nan 0.000 0.428 99 S N 3.464 119.066 115.700 -0.162 0.000 2.513 99 S HA 0.561 5.031 4.470 0.000 0.000 0.299 99 S C -1.279 173.228 174.600 -0.156 0.000 1.087 99 S CA -0.730 57.453 58.200 -0.029 0.000 1.012 99 S CB 0.592 63.810 63.200 0.029 0.000 1.044 99 S HN 0.425 nan 8.310 nan 0.000 0.485 100 F N 3.341 123.318 119.950 0.045 0.000 2.458 100 F HA 0.497 5.025 4.527 0.001 0.000 0.330 100 F C -2.059 173.795 175.800 0.090 0.000 1.082 100 F CA -2.226 55.814 58.000 0.066 0.000 0.995 100 F CB 0.820 39.856 39.000 0.061 0.000 1.170 100 F HN 0.356 nan 8.300 nan 0.000 0.478 101 P HA 0.160 nan 4.420 nan 0.000 0.267 101 P C -1.077 176.462 177.300 0.397 0.000 1.209 101 P CA 0.066 63.313 63.100 0.244 0.000 0.763 101 P CB 0.953 32.720 31.700 0.112 0.000 0.816 102 V N 4.968 125.101 119.914 0.365 0.000 2.760 102 V HA 0.611 4.732 4.120 0.000 0.000 0.309 102 V C -1.339 174.919 176.094 0.273 0.000 1.077 102 V CA -0.765 61.756 62.300 0.369 0.000 0.910 102 V CB 2.490 34.430 31.823 0.194 0.000 1.008 102 V HN 0.158 nan 8.190 nan 0.000 0.424 103 V N 5.547 125.606 119.914 0.242 0.000 2.623 103 V HA 0.486 4.606 4.120 0.000 0.000 0.304 103 V C -0.379 175.768 176.094 0.089 0.000 1.054 103 V CA -0.540 61.799 62.300 0.066 0.000 0.882 103 V CB 1.846 33.564 31.823 -0.175 0.000 1.002 103 V HN 1.010 nan 8.190 nan 0.000 0.424 104 E N 5.386 125.610 120.200 0.039 0.000 2.081 104 E HA 0.590 4.940 4.350 0.000 0.000 0.281 104 E C -0.373 176.249 176.600 0.037 0.000 0.986 104 E CA -0.491 55.927 56.400 0.029 0.000 0.796 104 E CB 0.804 30.499 29.700 -0.008 0.000 1.085 104 E HN 0.621 nan 8.360 nan 0.000 0.398 105 R N 3.729 124.290 120.500 0.101 0.000 2.626 105 R HA 0.156 4.496 4.340 0.000 0.000 0.274 105 R C -1.091 175.289 176.300 0.133 0.000 1.031 105 R CA -0.415 55.737 56.100 0.087 0.000 0.898 105 R CB 1.023 31.343 30.300 0.033 0.000 1.222 105 R HN 0.542 nan 8.270 nan 0.000 0.455 106 D N 2.733 123.184 120.400 0.084 0.000 2.708 106 D HA -0.236 4.404 4.640 0.000 0.000 0.236 106 D C 0.030 176.352 176.300 0.037 0.000 1.146 106 D CA 1.534 55.590 54.000 0.093 0.000 0.662 106 D CB -1.056 39.861 40.800 0.194 0.000 1.059 106 D HN 0.993 nan 8.370 nan 0.000 0.428 107 A N -1.253 121.564 122.820 -0.005 0.000 2.783 107 A HA -0.186 4.134 4.320 0.000 0.000 0.292 107 A C 0.184 177.686 177.584 -0.137 0.000 1.495 107 A CA 1.417 53.421 52.037 -0.056 0.000 0.787 107 A CB -1.591 17.384 19.000 -0.042 0.000 1.017 107 A HN 0.514 nan 8.150 nan 0.000 0.516 108 L N -0.915 120.205 121.223 -0.173 0.000 2.434 108 L HA 0.619 4.960 4.340 0.000 0.000 0.260 108 L C -0.318 176.327 176.870 -0.375 0.000 0.983 108 L CA -1.110 53.484 54.840 -0.410 0.000 0.820 108 L CB 1.919 43.585 42.059 -0.656 0.000 1.361 108 L HN 0.196 nan 8.230 nan 0.000 0.410 109 I N 1.235 121.511 120.570 -0.489 0.000 2.337 109 I HA 0.202 4.372 4.170 0.000 0.000 0.285 109 I C -0.824 175.099 176.117 -0.323 0.000 1.041 109 I CA -0.420 60.706 61.300 -0.289 0.000 1.199 109 I CB 0.509 38.368 38.000 -0.234 0.000 1.370 109 I HN 0.487 nan 8.210 nan 0.000 0.470 110 W N 6.824 128.090 121.300 -0.056 0.000 2.365 110 W HA 0.543 5.203 4.660 0.000 0.000 0.316 110 W C 0.068 176.797 176.519 0.350 0.000 1.164 110 W CA -0.331 57.076 57.345 0.103 0.000 1.204 110 W CB 1.163 30.631 29.460 0.013 0.000 1.213 110 W HN 0.167 nan 8.180 nan 0.000 0.539 111 I N 2.639 123.608 120.570 0.665 0.000 2.730 111 I HA 0.261 4.432 4.170 0.000 0.000 0.298 111 I C -0.992 175.384 176.117 0.431 0.000 1.089 111 I CA -1.419 60.182 61.300 0.501 0.000 1.041 111 I CB 1.995 40.102 38.000 0.178 0.000 1.235 111 I HN 0.544 nan 8.210 nan 0.000 0.423 112 W N 8.031 129.302 121.300 -0.048 0.000 2.299 112 W HA 0.379 5.039 4.660 0.000 0.000 0.319 112 W C -2.170 174.356 176.519 0.012 0.000 1.008 112 W CA -1.890 55.257 57.345 -0.330 0.000 1.384 112 W CB 2.017 30.946 29.460 -0.886 0.000 1.220 112 W HN 0.321 nan 8.180 nan 0.000 0.402 113 P HA 0.072 nan 4.420 nan 0.000 0.249 113 P C 0.774 178.100 177.300 0.042 0.000 1.229 113 P CA 0.553 63.687 63.100 0.056 0.000 0.788 113 P CB 0.892 32.491 31.700 -0.168 0.000 1.072 114 G N 0.123 108.807 108.800 -0.193 0.000 2.945 114 G HA2 0.093 4.053 3.960 0.000 0.000 0.156 114 G HA3 0.093 4.053 3.960 0.000 0.000 0.156 114 G C -0.710 174.344 174.900 0.257 0.000 1.375 114 G CA -0.166 44.929 45.100 -0.008 0.000 1.039 114 G HN -0.010 nan 8.290 nan 0.000 0.586 115 D N 1.338 121.935 120.400 0.327 0.000 2.358 115 D HA 0.135 4.775 4.640 0.000 0.000 0.258 115 D C -1.018 175.420 176.300 0.230 0.000 1.223 115 D CA -1.690 52.445 54.000 0.225 0.000 0.886 115 D CB 1.598 42.496 40.800 0.163 0.000 1.120 115 D HN -0.032 nan 8.370 nan 0.000 0.482 116 P HA -0.111 nan 4.420 nan 0.000 0.228 116 P C 0.787 177.980 177.300 -0.177 0.000 1.151 116 P CA 0.528 63.586 63.100 -0.070 0.000 0.770 116 P CB 0.263 31.929 31.700 -0.057 0.000 0.786 117 A N -0.274 122.483 122.820 -0.105 0.000 2.072 117 A HA 0.050 4.371 4.320 0.000 0.000 0.216 117 A C 2.080 179.562 177.584 -0.171 0.000 1.156 117 A CA 0.565 52.535 52.037 -0.110 0.000 0.701 117 A CB -1.047 17.924 19.000 -0.049 0.000 0.816 117 A HN 0.178 nan 8.150 nan 0.000 0.458 118 L N -0.217 120.876 121.223 -0.216 0.000 2.611 118 L HA 0.231 4.571 4.340 0.000 0.000 0.229 118 L C 1.045 177.400 176.870 -0.857 0.000 1.137 118 L CA -0.203 54.473 54.840 -0.274 0.000 0.901 118 L CB 0.001 42.091 42.059 0.051 0.000 1.098 118 L HN 0.329 nan 8.230 nan 0.000 0.456 119 A N 0.658 122.802 122.820 -1.127 0.000 2.395 119 A HA 0.215 4.535 4.320 0.000 0.000 0.286 119 A C -0.545 176.720 177.584 -0.531 0.000 1.193 119 A CA 0.017 51.152 52.037 -1.503 0.000 0.852 119 A CB -0.114 18.213 19.000 -1.123 0.000 1.118 119 A HN 0.195 nan 8.150 nan 0.000 0.524 120 D N 3.967 124.194 120.400 -0.289 0.000 2.440 120 D HA 0.374 5.014 4.640 0.000 0.000 0.252 120 D C -1.526 174.918 176.300 0.240 0.000 1.180 120 D CA -1.866 52.150 54.000 0.026 0.000 0.894 120 D CB 1.565 42.343 40.800 -0.036 0.000 1.111 120 D HN 0.204 nan 8.370 nan 0.000 0.544 121 P HA -0.078 nan 4.420 nan 0.000 0.222 121 P C 1.229 178.355 177.300 -0.291 0.000 1.142 121 P CA 0.681 63.614 63.100 -0.278 0.000 0.788 121 P CB 0.247 31.814 31.700 -0.221 0.000 0.767 122 G N -0.018 108.702 108.800 -0.134 0.000 2.744 122 G HA2 0.026 3.986 3.960 0.000 0.000 0.211 122 G HA3 0.026 3.986 3.960 0.000 0.000 0.211 122 G C 1.453 176.280 174.900 -0.122 0.000 1.143 122 G CA 0.555 45.579 45.100 -0.127 0.000 0.788 122 G HN 0.400 nan 8.290 nan 0.000 0.534 123 A N -0.026 122.748 122.820 -0.077 0.000 2.308 123 A HA 0.487 4.808 4.320 0.000 0.000 0.217 123 A C 0.805 178.299 177.584 -0.150 0.000 1.216 123 A CA -0.432 51.601 52.037 -0.008 0.000 0.864 123 A CB -0.032 19.093 19.000 0.208 0.000 0.902 123 A HN 0.292 nan 8.150 nan 0.000 0.499 124 I N 1.851 122.125 120.570 -0.492 0.000 2.533 124 I HA 0.124 4.295 4.170 0.000 0.000 0.284 124 I C -2.038 173.727 176.117 -0.587 0.000 1.109 124 I CA -1.719 59.062 61.300 -0.865 0.000 1.412 124 I CB 0.828 38.060 38.000 -1.280 0.000 1.396 124 I HN 0.088 nan 8.210 nan 0.000 0.543 125 P HA -0.067 nan 4.420 nan 0.000 0.267 125 P C -0.845 176.435 177.300 -0.033 0.000 1.201 125 P CA -0.042 62.959 63.100 -0.165 0.000 0.775 125 P CB 0.378 32.154 31.700 0.127 0.000 0.854 126 D N 1.224 121.586 120.400 -0.063 0.000 2.359 126 D HA 0.200 4.840 4.640 0.000 0.000 0.230 126 D C -1.026 175.186 176.300 -0.146 0.000 1.118 126 D CA -0.164 53.800 54.000 -0.060 0.000 0.844 126 D CB -0.310 40.419 40.800 -0.120 0.000 1.059 126 D HN 0.112 nan 8.370 nan 0.000 0.493 127 F N 2.281 122.242 119.950 0.018 0.000 2.881 127 F HA 0.345 4.872 4.527 0.000 0.000 0.343 127 F C 1.865 177.666 175.800 0.002 0.000 1.233 127 F CA -0.701 57.323 58.000 0.041 0.000 1.262 127 F CB 1.021 40.093 39.000 0.119 0.000 0.980 127 F HN 0.563 nan 8.300 nan 0.000 0.506 128 G N 0.252 109.086 108.800 0.057 0.000 2.469 128 G HA2 -0.372 3.589 3.960 0.000 0.000 0.220 128 G HA3 -0.372 3.589 3.960 0.000 0.000 0.220 128 G C 1.876 176.774 174.900 -0.002 0.000 1.136 128 G CA 1.409 46.526 45.100 0.028 0.000 0.759 128 G HN 0.635 nan 8.290 nan 0.000 0.562 129 C N 0.085 119.332 119.300 -0.088 0.000 2.403 129 C HA 0.074 4.534 4.460 0.000 0.000 0.282 129 C C 2.644 177.554 174.990 -0.134 0.000 1.297 129 C CA 0.679 59.538 59.018 -0.265 0.000 1.785 129 C CB -1.199 26.207 27.740 -0.556 0.000 1.963 129 C HN 0.454 nan 8.230 nan 0.000 0.507 130 R N 1.260 121.757 120.500 -0.006 0.000 2.193 130 R HA -0.011 4.329 4.340 0.000 0.000 0.229 130 R C 1.733 178.055 176.300 0.037 0.000 1.110 130 R CA 1.745 57.866 56.100 0.035 0.000 0.988 130 R CB -0.178 30.171 30.300 0.081 0.000 0.871 130 R HN 0.739 nan 8.270 nan 0.000 0.458 131 V N -2.922 117.017 119.914 0.042 0.000 3.253 131 V HA 0.185 4.306 4.120 0.000 0.000 0.320 131 V C -0.122 176.008 176.094 0.060 0.000 1.442 131 V CA -0.636 61.690 62.300 0.043 0.000 1.097 131 V CB 0.425 32.269 31.823 0.034 0.000 1.008 131 V HN -0.080 nan 8.190 nan 0.000 0.463 132 D N 3.402 123.856 120.400 0.091 0.000 2.343 132 D HA 0.243 4.884 4.640 0.000 0.000 0.255 132 D C -1.105 175.287 176.300 0.153 0.000 1.187 132 D CA -1.676 52.411 54.000 0.146 0.000 0.875 132 D CB 2.279 43.236 40.800 0.261 0.000 1.136 132 D HN 0.211 nan 8.370 nan 0.000 0.469 133 P HA -0.113 nan 4.420 nan 0.000 0.223 133 P C 0.767 178.088 177.300 0.035 0.000 1.144 133 P CA 0.571 63.702 63.100 0.053 0.000 0.783 133 P CB 0.246 31.964 31.700 0.030 0.000 0.771 134 A N -2.121 120.726 122.820 0.046 0.000 2.169 134 A HA 0.046 4.367 4.320 0.000 0.000 0.212 134 A C 0.513 177.979 177.584 -0.197 0.000 1.153 134 A CA 0.364 52.355 52.037 -0.076 0.000 0.756 134 A CB -0.671 18.266 19.000 -0.106 0.000 0.813 134 A HN 0.124 nan 8.150 nan 0.000 0.471 135 Y N -1.271 119.016 120.300 -0.023 0.000 2.487 135 Y HA 0.619 5.170 4.550 0.001 0.000 0.337 135 Y C 0.311 176.174 175.900 -0.063 0.000 1.076 135 Y CA -1.114 56.959 58.100 -0.046 0.000 1.115 135 Y CB 1.201 39.657 38.460 -0.006 0.000 1.235 135 Y HN 0.113 nan 8.280 nan 0.000 0.468 136 R N 1.047 121.582 120.500 0.058 0.000 2.265 136 R HA 0.502 4.842 4.340 0.000 0.000 0.328 136 R C -1.534 174.768 176.300 0.003 0.000 0.969 136 R CA -0.372 55.720 56.100 -0.013 0.000 0.832 136 R CB 0.616 30.855 30.300 -0.102 0.000 1.139 136 R HN 0.649 nan 8.270 nan 0.000 0.457 137 T N 4.774 119.338 114.554 0.016 0.000 2.779 137 T HA 0.551 4.901 4.350 0.000 0.000 0.280 137 T C -0.859 173.844 174.700 0.007 0.000 0.987 137 T CA -0.512 61.598 62.100 0.017 0.000 0.966 137 T CB 1.139 70.022 68.868 0.025 0.000 0.933 137 T HN 0.490 nan 8.240 nan 0.000 0.442 138 V N 0.415 120.339 119.914 0.018 0.000 2.925 138 V HA 1.103 5.224 4.120 0.000 0.000 0.311 138 V C -0.090 176.033 176.094 0.047 0.000 1.104 138 V CA -0.472 61.843 62.300 0.026 0.000 0.954 138 V CB 1.618 33.463 31.823 0.038 0.000 1.022 138 V HN 1.101 nan 8.190 nan 0.000 0.427 139 G N 0.735 109.540 108.800 0.009 0.000 2.494 139 G HA2 0.924 4.884 3.960 0.000 0.000 0.308 139 G HA3 0.924 4.884 3.960 0.000 0.000 0.308 139 G C -0.376 174.373 174.900 -0.251 0.000 1.263 139 G CA 0.273 45.335 45.100 -0.063 0.000 0.840 139 G HN 1.948 nan 8.290 nan 0.000 0.479 140 G N -2.053 106.259 108.800 -0.812 0.000 2.427 140 G HA2 0.606 4.566 3.960 0.000 0.000 0.306 140 G HA3 0.606 4.566 3.960 0.000 0.000 0.306 140 G C -2.223 172.107 174.900 -0.949 0.000 1.280 140 G CA -0.118 44.566 45.100 -0.693 0.000 0.837 140 G HN 1.489 nan 8.290 nan 0.000 0.482 141 Y N -0.056 119.932 120.300 -0.520 0.000 2.524 141 Y HA 0.736 5.286 4.550 0.000 0.000 0.344 141 Y C 0.072 175.931 175.900 -0.069 0.000 1.012 141 Y CA -0.198 57.703 58.100 -0.331 0.000 1.068 141 Y CB 2.361 40.718 38.460 -0.173 0.000 1.249 141 Y HN 1.052 nan 8.280 nan 0.000 0.468 142 G N 2.614 110.691 108.800 -1.204 0.000 2.746 142 G HA2 0.380 4.341 3.960 0.000 0.000 0.297 142 G HA3 0.380 4.341 3.960 0.000 0.000 0.297 142 G C -2.528 171.840 174.900 -0.887 0.000 1.426 142 G CA -0.820 43.837 45.100 -0.737 0.000 0.989 142 G HN 0.909 nan 8.290 nan 0.000 0.520 143 H N 0.414 119.193 119.070 -0.485 0.000 2.457 143 H HA 0.738 5.295 4.556 0.000 0.000 0.335 143 H C -0.818 174.451 175.328 -0.098 0.000 1.115 143 H CA -0.464 55.462 56.048 -0.204 0.000 1.219 143 H CB 1.796 31.576 29.762 0.031 0.000 1.471 143 H HN 0.356 nan 8.280 nan 0.000 0.491 144 V N 4.454 123.990 119.914 -0.630 0.000 2.709 144 V HA 0.126 4.247 4.120 0.000 0.000 0.308 144 V C -0.488 175.358 176.094 -0.415 0.000 1.062 144 V CA -1.020 61.069 62.300 -0.351 0.000 0.901 144 V CB 2.032 33.761 31.823 -0.157 0.000 1.003 144 V HN 0.863 nan 8.190 nan 0.000 0.425 145 D N 3.512 123.794 120.400 -0.197 0.000 2.845 145 D HA 0.314 4.955 4.640 0.000 0.000 0.235 145 D C -0.083 176.173 176.300 -0.072 0.000 1.158 145 D CA 0.336 54.272 54.000 -0.105 0.000 0.990 145 D CB 0.431 41.225 40.800 -0.010 0.000 1.094 145 D HN 0.774 nan 8.370 nan 0.000 0.486 146 C N -0.443 118.804 119.300 -0.089 0.000 3.239 146 C HA 0.468 4.929 4.460 0.000 0.000 0.317 146 C C 0.025 175.002 174.990 -0.021 0.000 1.310 146 C CA -1.306 57.682 59.018 -0.050 0.000 1.371 146 C CB 1.664 29.369 27.740 -0.058 0.000 1.714 146 C HN 0.316 nan 8.230 nan 0.000 0.473 147 N N 0.853 119.551 118.700 -0.002 0.000 2.458 147 N HA 0.012 4.752 4.740 0.000 0.000 0.258 147 N C 0.971 176.499 175.510 0.030 0.000 1.219 147 N CA 0.516 53.593 53.050 0.046 0.000 0.902 147 N CB 0.600 39.076 38.487 -0.019 0.000 1.076 147 N HN 0.988 nan 8.380 nan 0.000 0.455 148 Y N 3.126 123.440 120.300 0.023 0.000 2.315 148 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 148 Y C 1.736 177.649 175.900 0.023 0.000 1.154 148 Y CA 1.074 59.183 58.100 0.016 0.000 1.229 148 Y CB -0.142 38.364 38.460 0.077 0.000 0.980 148 Y HN 0.469 nan 8.280 nan 0.000 0.540 149 K N 0.953 120.954 120.400 -0.666 0.000 2.152 149 K HA -0.109 4.211 4.320 0.000 0.000 0.206 149 K C 1.948 178.417 176.600 -0.218 0.000 1.048 149 K CA 1.679 57.672 56.287 -0.490 0.000 0.933 149 K CB -0.267 31.941 32.500 -0.486 0.000 0.721 149 K HN 0.429 nan 8.250 nan 0.000 0.447 150 L N 0.638 121.761 121.223 -0.166 0.000 2.083 150 L HA -0.182 4.159 4.340 0.000 0.000 0.209 150 L C 2.218 179.020 176.870 -0.114 0.000 1.083 150 L CA 1.076 55.844 54.840 -0.120 0.000 0.752 150 L CB -0.365 41.636 42.059 -0.097 0.000 0.899 150 L HN 0.205 nan 8.230 nan 0.000 0.433 151 L N -1.236 119.922 121.223 -0.107 0.000 2.179 151 L HA -0.125 4.215 4.340 0.000 0.000 0.208 151 L C 2.457 179.279 176.870 -0.081 0.000 1.096 151 L CA 0.370 55.134 54.840 -0.127 0.000 0.779 151 L CB -0.249 41.689 42.059 -0.202 0.000 0.922 151 L HN 0.047 nan 8.230 nan 0.000 0.443 152 V N -0.211 119.685 119.914 -0.030 0.000 2.295 152 V HA -0.286 3.834 4.120 0.000 0.000 0.246 152 V C 2.126 178.211 176.094 -0.015 0.000 1.049 152 V CA 1.838 64.160 62.300 0.038 0.000 1.024 152 V CB -0.438 31.423 31.823 0.063 0.000 0.648 152 V HN 0.428 nan 8.190 nan 0.000 0.447 153 D N 0.064 120.423 120.400 -0.068 0.000 2.104 153 D HA -0.206 4.434 4.640 0.000 0.000 0.194 153 D C 2.123 178.378 176.300 -0.076 0.000 0.994 153 D CA 1.547 55.502 54.000 -0.074 0.000 0.830 153 D CB -0.589 40.157 40.800 -0.090 0.000 0.959 153 D HN 0.455 nan 8.370 nan 0.000 0.452 154 N N 0.855 119.475 118.700 -0.133 0.000 2.036 154 N HA -0.171 4.569 4.740 0.000 0.000 0.195 154 N C 2.108 177.523 175.510 -0.158 0.000 1.037 154 N CA 1.032 53.916 53.050 -0.276 0.000 0.855 154 N CB -0.282 38.017 38.487 -0.313 0.000 1.033 154 N HN 0.183 nan 8.380 nan 0.000 0.423 155 L N 0.365 121.581 121.223 -0.012 0.000 2.093 155 L HA -0.050 4.290 4.340 0.000 0.000 0.208 155 L C 2.343 179.300 176.870 0.144 0.000 1.085 155 L CA 0.615 55.522 54.840 0.111 0.000 0.755 155 L CB -0.253 41.872 42.059 0.110 0.000 0.904 155 L HN 0.199 nan 8.230 nan 0.000 0.435 156 M N -0.907 118.753 119.600 0.100 0.000 2.686 156 M HA -0.025 4.455 4.480 0.000 0.000 0.246 156 M C 0.147 176.512 176.300 0.108 0.000 1.096 156 M CA 0.822 56.181 55.300 0.099 0.000 1.076 156 M CB -0.952 31.667 32.600 0.032 0.000 1.504 156 M HN 0.054 nan 8.290 nan 0.000 0.524 157 D N 0.422 120.908 120.400 0.143 0.000 2.443 157 D HA 0.211 4.851 4.640 0.000 0.000 0.281 157 D C 0.731 177.240 176.300 0.348 0.000 1.210 157 D CA -0.083 54.031 54.000 0.189 0.000 0.875 157 D CB 0.188 41.078 40.800 0.150 0.000 1.125 157 D HN 0.127 nan 8.370 nan 0.000 0.503 158 L N 1.147 122.541 121.223 0.284 0.000 2.447 158 L HA 0.008 4.348 4.340 0.000 0.000 0.225 158 L C 2.299 179.263 176.870 0.156 0.000 1.148 158 L CA 1.037 56.027 54.840 0.250 0.000 0.808 158 L CB -0.034 42.131 42.059 0.176 0.000 0.928 158 L HN 0.377 nan 8.230 nan 0.000 0.448 159 G N -0.224 108.724 108.800 0.247 0.000 2.498 159 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 159 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 159 G C 1.405 176.439 174.900 0.225 0.000 1.119 159 G CA 0.665 45.950 45.100 0.309 0.000 0.766 159 G HN 0.648 nan 8.290 nan 0.000 0.552 160 H N 0.034 119.201 119.070 0.161 0.000 2.518 160 H HA 0.190 4.746 4.556 0.001 0.000 0.289 160 H C 2.359 177.701 175.328 0.023 0.000 1.051 160 H CA 0.969 57.084 56.048 0.111 0.000 1.280 160 H CB -0.588 29.206 29.762 0.053 0.000 1.380 160 H HN 0.283 nan 8.280 nan 0.000 0.566 161 A N 1.335 123.856 122.820 -0.498 0.000 1.940 161 A HA -0.257 4.063 4.320 0.000 0.000 0.219 161 A C 2.470 179.925 177.584 -0.214 0.000 1.176 161 A CA 1.745 53.624 52.037 -0.264 0.000 0.631 161 A CB -0.648 18.319 19.000 -0.055 0.000 0.814 161 A HN 0.481 nan 8.150 nan 0.000 0.446 162 Q N -1.538 118.035 119.800 -0.378 0.000 2.248 162 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 162 Q C 1.183 176.633 176.000 -0.917 0.000 0.984 162 Q CA 2.262 57.600 55.803 -0.775 0.000 0.875 162 Q CB -0.370 27.465 28.738 -1.504 0.000 0.910 162 Q HN 0.824 nan 8.270 nan 0.000 0.433 163 Y N -3.287 116.884 120.300 -0.215 0.000 2.678 163 Y HA 0.149 4.700 4.550 0.001 0.000 0.274 163 Y C 1.942 177.756 175.900 -0.143 0.000 1.114 163 Y CA 0.245 58.249 58.100 -0.160 0.000 1.274 163 Y CB 0.055 38.433 38.460 -0.137 0.000 1.438 163 Y HN -0.168 nan 8.280 nan 0.000 0.493 164 V N 0.352 120.237 119.914 -0.048 0.000 2.594 164 V HA -0.235 3.885 4.120 0.000 0.000 0.253 164 V C 0.709 176.613 176.094 -0.317 0.000 1.069 164 V CA 1.893 64.061 62.300 -0.221 0.000 1.082 164 V CB -0.580 31.044 31.823 -0.332 0.000 0.680 164 V HN 0.524 nan 8.190 nan 0.000 0.469 165 H N -0.417 118.663 119.070 0.018 0.000 2.510 165 H HA 0.234 4.790 4.556 0.000 0.000 0.266 165 H C 1.899 177.238 175.328 0.018 0.000 1.146 165 H CA -0.010 56.060 56.048 0.036 0.000 0.993 165 H CB -0.037 29.808 29.762 0.139 0.000 1.727 165 H HN 0.539 nan 8.280 nan 0.000 0.590 166 R N 0.837 121.346 120.500 0.015 0.000 2.140 166 R HA -0.171 4.169 4.340 0.000 0.000 0.250 166 R C 1.884 178.180 176.300 -0.006 0.000 1.150 166 R CA 1.683 57.751 56.100 -0.053 0.000 0.966 166 R CB -0.673 29.575 30.300 -0.086 0.000 0.869 166 R HN 0.113 nan 8.270 nan 0.000 0.445 167 A N 0.518 123.359 122.820 0.034 0.000 2.084 167 A HA -0.182 4.138 4.320 0.000 0.000 0.221 167 A C 1.397 179.010 177.584 0.049 0.000 1.161 167 A CA 1.890 53.948 52.037 0.035 0.000 0.653 167 A CB -0.511 18.516 19.000 0.045 0.000 0.802 167 A HN 0.723 nan 8.150 nan 0.000 0.457 168 N N -2.378 116.378 118.700 0.094 0.000 2.474 168 N HA 0.282 5.022 4.740 0.000 0.000 0.224 168 N C 1.266 176.771 175.510 -0.009 0.000 1.092 168 N CA 0.566 53.669 53.050 0.087 0.000 0.844 168 N CB 0.306 38.948 38.487 0.259 0.000 1.381 168 N HN 0.336 nan 8.380 nan 0.000 0.458 169 A N 0.542 123.379 122.820 0.028 0.000 2.390 169 A HA 0.126 4.446 4.320 0.000 0.000 0.232 169 A C 0.582 178.099 177.584 -0.111 0.000 1.233 169 A CA -0.222 51.773 52.037 -0.071 0.000 0.907 169 A CB 0.054 19.052 19.000 -0.004 0.000 0.967 169 A HN 0.232 nan 8.150 nan 0.000 0.512 170 Q N 0.773 120.503 119.800 -0.117 0.000 2.330 170 Q HA 0.279 4.620 4.340 0.000 0.000 0.279 170 Q C -0.914 175.007 176.000 -0.133 0.000 1.024 170 Q CA 0.775 56.474 55.803 -0.174 0.000 0.900 170 Q CB 0.367 29.009 28.738 -0.160 0.000 1.221 170 Q HN 0.271 nan 8.270 nan 0.000 0.396 171 T N 3.285 117.763 114.554 -0.125 0.000 2.886 171 T HA 0.118 4.468 4.350 0.000 0.000 0.292 171 T C -0.587 174.096 174.700 -0.028 0.000 1.012 171 T CA -0.693 61.370 62.100 -0.062 0.000 0.982 171 T CB 1.150 70.004 68.868 -0.023 0.000 1.018 171 T HN 0.758 nan 8.240 nan 0.000 0.451 172 D N 0.924 121.308 120.400 -0.026 0.000 2.336 172 D HA 0.184 4.824 4.640 0.000 0.000 0.229 172 D C 1.175 177.482 176.300 0.013 0.000 1.061 172 D CA -0.186 53.810 54.000 -0.008 0.000 0.875 172 D CB 0.019 40.807 40.800 -0.020 0.000 0.904 172 D HN 0.478 nan 8.370 nan 0.000 0.525 173 A N -0.908 121.925 122.820 0.021 0.000 2.538 173 A HA 0.256 4.577 4.320 0.000 0.000 0.269 173 A C 1.143 178.749 177.584 0.036 0.000 1.231 173 A CA -0.584 51.457 52.037 0.007 0.000 0.948 173 A CB -0.711 18.265 19.000 -0.039 0.000 1.110 173 A HN 0.141 nan 8.150 nan 0.000 0.529 174 F N 1.701 121.608 119.950 -0.071 0.000 2.087 174 F HA -0.264 4.263 4.527 0.000 0.000 0.299 174 F C 1.587 177.368 175.800 -0.032 0.000 1.100 174 F CA 2.478 60.440 58.000 -0.063 0.000 1.226 174 F CB 0.016 38.967 39.000 -0.080 0.000 0.983 174 F HN 0.311 nan 8.300 nan 0.000 0.479 175 D N -0.092 120.349 120.400 0.069 0.000 2.190 175 D HA -0.178 4.463 4.640 0.000 0.000 0.200 175 D C 1.952 178.192 176.300 -0.099 0.000 0.992 175 D CA 1.204 55.194 54.000 -0.016 0.000 0.854 175 D CB -0.371 40.456 40.800 0.045 0.000 0.936 175 D HN 0.374 nan 8.370 nan 0.000 0.462 176 R N 0.109 120.554 120.500 -0.092 0.000 2.325 176 R HA 0.087 4.427 4.340 0.000 0.000 0.214 176 R C 0.358 176.576 176.300 -0.138 0.000 0.961 176 R CA -0.440 55.604 56.100 -0.095 0.000 1.086 176 R CB -0.236 30.023 30.300 -0.069 0.000 1.037 176 R HN 0.129 nan 8.270 nan 0.000 0.493 177 L N 1.999 123.085 121.223 -0.228 0.000 2.559 177 L HA -0.057 4.283 4.340 0.000 0.000 0.282 177 L C -0.346 176.431 176.870 -0.155 0.000 1.232 177 L CA 0.848 55.538 54.840 -0.249 0.000 0.885 177 L CB 0.357 42.143 42.059 -0.456 0.000 1.131 177 L HN 0.070 nan 8.230 nan 0.000 0.498 178 E N 5.188 125.326 120.200 -0.103 0.000 2.176 178 E HA 0.542 4.893 4.350 0.000 0.000 0.267 178 E C -1.027 175.560 176.600 -0.021 0.000 0.893 178 E CA -0.767 55.603 56.400 -0.049 0.000 0.761 178 E CB 1.847 31.534 29.700 -0.021 0.000 1.133 178 E HN 0.550 nan 8.360 nan 0.000 0.409 179 R N 2.403 122.896 120.500 -0.011 0.000 2.621 179 R HA 0.323 4.663 4.340 0.000 0.000 0.284 179 R C -1.077 175.237 176.300 0.023 0.000 0.998 179 R CA -0.451 55.657 56.100 0.013 0.000 0.895 179 R CB 1.327 31.626 30.300 -0.001 0.000 1.195 179 R HN 0.351 nan 8.270 nan 0.000 0.450 180 E N 2.289 122.512 120.200 0.040 0.000 2.392 180 E HA 0.453 4.803 4.350 0.000 0.000 0.269 180 E C -1.313 175.312 176.600 0.041 0.000 0.924 180 E CA -0.915 55.507 56.400 0.036 0.000 0.784 180 E CB 2.535 32.258 29.700 0.039 0.000 1.292 180 E HN 0.305 nan 8.360 nan 0.000 0.447 181 V N 2.073 122.008 119.914 0.034 0.000 2.525 181 V HA 0.439 4.559 4.120 0.000 0.000 0.299 181 V C -0.377 175.739 176.094 0.036 0.000 1.034 181 V CA -0.585 61.737 62.300 0.038 0.000 0.863 181 V CB 1.441 33.281 31.823 0.028 0.000 0.999 181 V HN 0.484 nan 8.190 nan 0.000 0.423 182 I N 5.103 125.699 120.570 0.044 0.000 2.339 182 I HA 0.500 4.670 4.170 0.000 0.000 0.290 182 I C -0.471 175.679 176.117 0.055 0.000 0.994 182 I CA -0.869 60.455 61.300 0.041 0.000 1.191 182 I CB 1.895 39.914 38.000 0.033 0.000 1.343 182 I HN 0.252 nan 8.210 nan 0.000 0.458 183 V N 5.578 125.521 119.914 0.049 0.000 2.394 183 V HA 0.740 4.861 4.120 0.000 0.000 0.282 183 V C 0.600 176.731 176.094 0.062 0.000 1.031 183 V CA -0.236 62.102 62.300 0.063 0.000 0.881 183 V CB 1.154 33.006 31.823 0.049 0.000 0.982 183 V HN 0.956 nan 8.190 nan 0.000 0.451 184 G N 2.136 110.985 108.800 0.081 0.000 3.105 184 G HA2 0.369 4.330 3.960 0.000 0.000 0.277 184 G HA3 0.369 4.330 3.960 0.000 0.000 0.277 184 G C -1.073 173.872 174.900 0.075 0.000 1.375 184 G CA -0.498 44.640 45.100 0.063 0.000 0.962 184 G HN 0.511 nan 8.290 nan 0.000 0.541 185 D N 0.416 120.848 120.400 0.052 0.000 2.346 185 D HA 0.351 4.992 4.640 0.000 0.000 0.267 185 D C 1.345 177.680 176.300 0.058 0.000 1.320 185 D CA 1.346 55.377 54.000 0.052 0.000 0.951 185 D CB -0.099 40.719 40.800 0.030 0.000 1.079 185 D HN 1.057 nan 8.370 nan 0.000 0.509 186 G N 3.742 112.599 108.800 0.096 0.000 2.295 186 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 186 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 186 G C 0.159 175.103 174.900 0.073 0.000 1.055 186 G CA 0.745 45.902 45.100 0.095 0.000 0.922 186 G HN 0.631 nan 8.290 nan 0.000 0.503 187 E N -1.095 119.211 120.200 0.177 0.000 2.422 187 E HA 0.571 4.921 4.350 0.000 0.000 0.289 187 E C -1.075 175.687 176.600 0.271 0.000 0.985 187 E CA -0.935 55.581 56.400 0.193 0.000 0.812 187 E CB 1.362 31.102 29.700 0.067 0.000 1.226 187 E HN 0.278 nan 8.360 nan 0.000 0.419 188 I N 3.201 123.998 120.570 0.379 0.000 2.533 188 I HA 0.305 4.475 4.170 0.000 0.000 0.290 188 I C -0.745 175.502 176.117 0.218 0.000 1.056 188 I CA -0.576 60.881 61.300 0.261 0.000 1.057 188 I CB 2.101 40.235 38.000 0.223 0.000 1.240 188 I HN 0.431 nan 8.210 nan 0.000 0.423 189 Q N 4.668 124.549 119.800 0.135 0.000 2.340 189 Q HA 0.749 5.089 4.340 0.000 0.000 0.268 189 Q C -0.914 175.144 176.000 0.097 0.000 1.031 189 Q CA -0.890 54.983 55.803 0.117 0.000 0.804 189 Q CB 2.970 31.753 28.738 0.076 0.000 1.286 189 Q HN 0.733 nan 8.270 nan 0.000 0.448 190 A N 3.257 126.144 122.820 0.112 0.000 2.267 190 A HA 0.584 4.905 4.320 0.000 0.000 0.315 190 A C -1.087 176.565 177.584 0.113 0.000 1.297 190 A CA -0.517 51.580 52.037 0.100 0.000 0.865 190 A CB 0.251 19.314 19.000 0.104 0.000 1.165 190 A HN 0.525 nan 8.150 nan 0.000 0.513 191 L N 2.774 124.057 121.223 0.100 0.000 2.309 191 L HA 0.668 5.008 4.340 0.000 0.000 0.282 191 L C 0.149 177.094 176.870 0.125 0.000 1.036 191 L CA 0.400 55.315 54.840 0.125 0.000 0.806 191 L CB 1.238 43.361 42.059 0.106 0.000 1.220 191 L HN 0.706 nan 8.230 nan 0.000 0.429 192 M N 3.400 123.099 119.600 0.164 0.000 2.393 192 M HA 0.499 4.979 4.480 0.000 0.000 0.299 192 M C -0.799 175.582 176.300 0.135 0.000 1.103 192 M CA -0.636 54.733 55.300 0.115 0.000 0.910 192 M CB 2.647 35.303 32.600 0.095 0.000 1.659 192 M HN 0.438 nan 8.290 nan 0.000 0.445 193 K N 3.514 123.931 120.400 0.028 0.000 2.578 193 K HA 0.507 4.827 4.320 0.000 0.000 0.250 193 K C -1.710 174.783 176.600 -0.179 0.000 0.955 193 K CA -0.503 55.720 56.287 -0.106 0.000 0.825 193 K CB 1.438 33.921 32.500 -0.028 0.000 1.151 193 K HN 0.647 nan 8.250 nan 0.000 0.432 194 I N 6.884 127.303 120.570 -0.251 0.000 2.347 194 I HA 0.262 4.432 4.170 0.000 0.000 0.283 194 I C -2.139 173.826 176.117 -0.254 0.000 1.058 194 I CA -2.530 58.648 61.300 -0.203 0.000 1.202 194 I CB 0.571 38.485 38.000 -0.143 0.000 1.386 194 I HN 0.491 nan 8.210 nan 0.000 0.475 195 P HA 0.108 nan 4.420 nan 0.000 0.275 195 P C 0.804 178.022 177.300 -0.137 0.000 1.228 195 P CA 0.171 63.160 63.100 -0.185 0.000 0.786 195 P CB 1.026 32.652 31.700 -0.124 0.000 0.927 196 G N 2.140 110.863 108.800 -0.129 0.000 2.439 196 G HA2 -0.207 3.753 3.960 0.000 0.000 0.305 196 G HA3 -0.207 3.753 3.960 0.000 0.000 0.305 196 G C 0.624 175.475 174.900 -0.081 0.000 0.966 196 G CA 0.327 45.373 45.100 -0.091 0.000 0.890 196 G HN 0.916 nan 8.290 nan 0.000 0.513 197 G N -1.632 107.109 108.800 -0.098 0.000 2.488 197 G HA2 0.610 4.570 3.960 0.000 0.000 0.318 197 G HA3 0.610 4.570 3.960 0.000 0.000 0.318 197 G C 0.145 174.998 174.900 -0.077 0.000 1.188 197 G CA 0.144 45.197 45.100 -0.078 0.000 0.944 197 G HN 0.394 nan 8.290 nan 0.000 0.495 198 T N 2.860 117.375 114.554 -0.064 0.000 2.901 198 T HA 0.325 4.675 4.350 0.000 0.000 0.301 198 T C -1.899 172.753 174.700 -0.081 0.000 1.012 198 T CA -0.420 61.642 62.100 -0.063 0.000 1.135 198 T CB 1.282 70.119 68.868 -0.051 0.000 0.936 198 T HN 0.386 nan 8.240 nan 0.000 0.539 199 P HA 0.087 nan 4.420 nan 0.000 0.269 199 P C 0.060 177.291 177.300 -0.115 0.000 1.209 199 P CA -0.370 62.663 63.100 -0.112 0.000 0.776 199 P CB 0.483 32.118 31.700 -0.108 0.000 0.876 200 S N 1.207 116.819 115.700 -0.147 0.000 2.608 200 S HA 0.081 4.551 4.470 0.000 0.000 0.261 200 S C 1.571 176.083 174.600 -0.147 0.000 1.314 200 S CA -0.658 57.455 58.200 -0.143 0.000 0.992 200 S CB -0.074 63.022 63.200 -0.173 0.000 0.935 200 S HN 0.235 nan 8.310 nan 0.000 0.564 201 V N 0.993 120.839 119.914 -0.113 0.000 2.278 201 V HA -0.194 3.927 4.120 0.000 0.000 0.251 201 V C 2.375 178.391 176.094 -0.131 0.000 1.062 201 V CA 2.308 64.555 62.300 -0.088 0.000 1.038 201 V CB -1.092 30.703 31.823 -0.046 0.000 0.646 201 V HN 0.812 nan 8.190 nan 0.000 0.447 202 L N -1.014 120.080 121.223 -0.216 0.000 2.072 202 L HA -0.075 4.265 4.340 0.000 0.000 0.205 202 L C 2.253 178.769 176.870 -0.590 0.000 1.079 202 L CA 1.931 56.549 54.840 -0.370 0.000 0.752 202 L CB -0.512 41.224 42.059 -0.538 0.000 0.906 202 L HN 0.178 nan 8.230 nan 0.000 0.436 203 M N -0.790 118.484 119.600 -0.543 0.000 2.296 203 M HA -0.041 4.440 4.480 0.000 0.000 0.265 203 M C 2.324 178.478 176.300 -0.243 0.000 1.064 203 M CA 1.399 56.398 55.300 -0.501 0.000 1.109 203 M CB -1.671 30.727 32.600 -0.337 0.000 1.396 203 M HN 0.404 nan 8.290 nan 0.000 0.430 204 A N 0.305 123.021 122.820 -0.175 0.000 1.969 204 A HA -0.141 4.179 4.320 0.000 0.000 0.218 204 A C 2.278 179.843 177.584 -0.032 0.000 1.169 204 A CA 1.329 53.314 52.037 -0.087 0.000 0.635 204 A CB -0.379 18.578 19.000 -0.070 0.000 0.810 204 A HN 0.473 nan 8.150 nan 0.000 0.445 205 K N -1.226 119.166 120.400 -0.014 0.000 2.155 205 K HA -0.010 4.310 4.320 0.000 0.000 0.203 205 K C 1.517 178.256 176.600 0.232 0.000 1.052 205 K CA 1.042 57.390 56.287 0.101 0.000 0.948 205 K CB -0.267 32.312 32.500 0.131 0.000 0.728 205 K HN 0.408 nan 8.250 nan 0.000 0.448 206 F N 1.174 121.055 119.950 -0.115 0.000 2.216 206 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 206 F C 1.764 177.362 175.800 -0.336 0.000 1.085 206 F CA 0.956 58.790 58.000 -0.277 0.000 1.326 206 F CB -0.404 38.322 39.000 -0.456 0.000 1.027 206 F HN -0.070 nan 8.300 nan 0.000 0.497 207 L N -0.790 120.422 121.223 -0.018 0.000 2.607 207 L HA 0.179 4.520 4.340 0.000 0.000 0.228 207 L C 0.072 176.931 176.870 -0.018 0.000 1.123 207 L CA -0.014 54.791 54.840 -0.059 0.000 0.890 207 L CB -0.250 41.774 42.059 -0.059 0.000 1.103 207 L HN -0.018 nan 8.230 nan 0.000 0.468 208 R N 0.355 120.865 120.500 0.016 0.000 2.855 208 R HA -0.173 4.168 4.340 0.000 0.000 0.288 208 R C 1.117 177.423 176.300 0.010 0.000 0.942 208 R CA 0.254 56.369 56.100 0.026 0.000 0.705 208 R CB -2.080 28.234 30.300 0.024 0.000 1.791 208 R HN 0.550 nan 8.270 nan 0.000 0.478 209 G N -0.283 108.522 108.800 0.008 0.000 2.219 209 G HA2 -0.370 3.590 3.960 0.000 0.000 0.271 209 G HA3 -0.370 3.590 3.960 0.000 0.000 0.271 209 G C 0.414 175.306 174.900 -0.012 0.000 0.991 209 G CA 0.649 45.748 45.100 -0.003 0.000 0.685 209 G HN 1.075 nan 8.290 nan 0.000 0.531 210 A N 0.023 122.833 122.820 -0.016 0.000 2.410 210 A HA 0.591 4.911 4.320 0.000 0.000 0.292 210 A C 0.900 178.466 177.584 -0.030 0.000 1.232 210 A CA 0.468 52.493 52.037 -0.021 0.000 0.893 210 A CB -0.032 18.955 19.000 -0.022 0.000 1.131 210 A HN 0.613 nan 8.150 nan 0.000 0.530 211 N N 0.987 119.671 118.700 -0.028 0.000 2.254 211 N HA 0.271 5.011 4.740 0.000 0.000 0.252 211 N C -0.466 175.024 175.510 -0.034 0.000 1.311 211 N CA 0.555 53.585 53.050 -0.034 0.000 0.931 211 N CB -0.040 38.431 38.487 -0.028 0.000 1.088 211 N HN 0.649 nan 8.380 nan 0.000 0.421 212 T N 0.998 115.534 114.554 -0.030 0.000 0.541 212 T HA -0.074 4.276 4.350 0.000 0.000 0.774 212 T C -2.805 171.873 174.700 -0.037 0.000 0.992 212 T CA -0.720 61.363 62.100 -0.028 0.000 4.077 212 T CB -0.705 68.150 68.868 -0.023 0.000 2.303 212 T HN 0.310 nan 8.240 nan 0.000 0.398 213 P HA 0.346 nan 4.420 nan 0.000 0.261 213 P C -0.575 176.693 177.300 -0.053 0.000 1.183 213 P CA -0.115 62.958 63.100 -0.044 0.000 0.761 213 P CB 0.519 32.197 31.700 -0.035 0.000 0.785 214 V N 3.706 123.574 119.914 -0.077 0.000 3.074 214 V HA 0.479 4.599 4.120 0.000 0.000 0.314 214 V C -1.016 174.982 176.094 -0.160 0.000 1.117 214 V CA -0.645 61.596 62.300 -0.097 0.000 1.014 214 V CB 2.711 34.475 31.823 -0.097 0.000 1.057 214 V HN 0.291 nan 8.190 nan 0.000 0.438 215 D N 2.196 122.459 120.400 -0.227 0.000 2.362 215 D HA 0.801 5.441 4.640 0.000 0.000 0.247 215 D C -0.608 175.308 176.300 -0.641 0.000 1.050 215 D CA 0.157 53.884 54.000 -0.455 0.000 0.839 215 D CB 1.929 42.420 40.800 -0.515 0.000 1.283 215 D HN 0.884 nan 8.370 nan 0.000 0.477 216 A N 2.282 124.677 122.820 -0.708 0.000 2.401 216 A HA 0.742 5.062 4.320 0.000 0.000 0.310 216 A C -1.399 175.846 177.584 -0.566 0.000 1.075 216 A CA -0.829 50.906 52.037 -0.503 0.000 0.746 216 A CB 1.648 20.503 19.000 -0.242 0.000 1.277 216 A HN 0.441 nan 8.150 nan 0.000 0.425 217 W N 1.348 122.669 121.300 0.035 0.000 2.739 217 W HA 0.415 5.075 4.660 0.000 0.000 0.331 217 W C -1.059 175.511 176.519 0.085 0.000 1.049 217 W CA -0.810 56.590 57.345 0.092 0.000 1.234 217 W CB 2.184 31.762 29.460 0.198 0.000 1.404 217 W HN 0.676 nan 8.180 nan 0.000 0.477 218 N N 2.708 121.588 118.700 0.301 0.000 2.762 218 N HA 0.135 4.876 4.740 0.000 0.000 0.252 218 N C -0.931 174.731 175.510 0.254 0.000 1.269 218 N CA -0.273 52.915 53.050 0.230 0.000 0.799 218 N CB 1.021 39.594 38.487 0.142 0.000 1.173 218 N HN 0.233 nan 8.380 nan 0.000 0.516 219 D N 0.869 121.462 120.400 0.321 0.000 2.332 219 D HA 0.514 5.154 4.640 0.000 0.000 0.252 219 D C 0.069 176.516 176.300 0.245 0.000 1.050 219 D CA -0.237 53.920 54.000 0.261 0.000 0.970 219 D CB 2.186 43.130 40.800 0.239 0.000 1.141 219 D HN 0.270 nan 8.370 nan 0.000 0.485 220 I N -0.176 120.514 120.570 0.200 0.000 2.680 220 I HA 0.234 4.404 4.170 0.000 0.000 0.291 220 I C -1.351 174.882 176.117 0.194 0.000 1.244 220 I CA -0.694 60.734 61.300 0.213 0.000 1.042 220 I CB 1.808 39.941 38.000 0.222 0.000 1.277 220 I HN 0.104 nan 8.210 nan 0.000 0.423 221 R N 6.401 127.013 120.500 0.187 0.000 2.338 221 R HA 0.339 4.679 4.340 0.000 0.000 0.317 221 R C -2.042 174.409 176.300 0.251 0.000 0.968 221 R CA -0.528 55.672 56.100 0.166 0.000 0.849 221 R CB 1.279 31.610 30.300 0.053 0.000 1.128 221 R HN 0.693 nan 8.270 nan 0.000 0.448 222 W N 5.766 127.127 121.300 0.100 0.000 2.573 222 W HA 0.429 5.089 4.660 0.000 0.000 0.326 222 W C -1.315 175.272 176.519 0.114 0.000 1.049 222 W CA -0.576 56.847 57.345 0.130 0.000 1.220 222 W CB 1.316 30.846 29.460 0.118 0.000 1.373 222 W HN 0.456 nan 8.180 nan 0.000 0.507 223 N N 4.502 122.654 118.700 -0.914 0.000 2.238 223 N HA 0.163 4.903 4.740 0.000 0.000 0.302 223 N C -1.221 173.387 175.510 -1.503 0.000 1.072 223 N CA -0.919 51.547 53.050 -0.974 0.000 0.792 223 N CB 2.089 40.361 38.487 -0.358 0.000 1.425 223 N HN 0.557 nan 8.380 nan 0.000 0.478 224 K N 1.733 121.424 120.400 -1.182 0.000 2.369 224 K HA -0.206 4.115 4.320 0.000 0.000 0.245 224 K C 0.302 176.705 176.600 -0.329 0.000 1.112 224 K CA 0.570 56.486 56.287 -0.618 0.000 1.179 224 K CB -0.347 32.030 32.500 -0.205 0.000 0.734 224 K HN 0.462 nan 8.250 nan 0.000 0.502 225 V N 0.760 120.758 119.914 0.141 0.000 0.664 225 V HA -0.386 3.735 4.120 0.000 0.000 0.092 225 V C 0.212 176.658 176.094 0.587 0.000 1.163 225 V CA 1.672 64.187 62.300 0.359 0.000 3.184 225 V CB -1.538 30.281 31.823 -0.007 0.000 0.393 225 V HN 1.075 nan 8.190 nan 0.000 0.378 226 S N 0.076 115.955 115.700 0.299 0.000 2.801 226 S HA 0.795 5.265 4.470 0.000 0.000 0.236 226 S C -0.484 174.299 174.600 0.304 0.000 0.852 226 S CA 0.505 58.974 58.200 0.450 0.000 1.089 226 S CB 0.991 64.518 63.200 0.545 0.000 1.376 226 S HN 2.137 nan 8.310 nan 0.000 0.470 227 A N 1.958 124.876 122.820 0.164 0.000 2.273 227 A HA 0.885 5.205 4.320 0.000 0.000 0.315 227 A C -0.460 177.338 177.584 0.357 0.000 1.256 227 A CA -0.462 51.752 52.037 0.295 0.000 0.851 227 A CB 0.683 19.910 19.000 0.377 0.000 1.172 227 A HN 0.589 nan 8.150 nan 0.000 0.508 228 M N 1.963 121.871 119.600 0.513 0.000 2.530 228 M HA 0.601 5.081 4.480 0.000 0.000 0.307 228 M C -1.208 175.435 176.300 0.573 0.000 1.161 228 M CA -0.715 54.876 55.300 0.485 0.000 0.903 228 M CB 2.477 35.355 32.600 0.462 0.000 1.711 228 M HN 0.560 nan 8.290 nan 0.000 0.451 229 L N 3.548 124.978 121.223 0.345 0.000 2.406 229 L HA 0.597 4.937 4.340 0.000 0.000 0.272 229 L C -1.095 175.936 176.870 0.267 0.000 0.980 229 L CA -0.280 54.721 54.840 0.269 0.000 0.831 229 L CB 1.268 43.227 42.059 -0.166 0.000 1.253 229 L HN 0.837 nan 8.230 nan 0.000 0.406 230 N N 3.483 122.405 118.700 0.369 0.000 2.502 230 N HA 0.507 5.247 4.740 0.000 0.000 0.280 230 N C -1.384 174.340 175.510 0.358 0.000 1.223 230 N CA -0.451 52.802 53.050 0.338 0.000 0.966 230 N CB 0.996 39.688 38.487 0.340 0.000 1.203 230 N HN 0.433 nan 8.380 nan 0.000 0.565 231 F N 0.534 120.578 119.950 0.156 0.000 2.577 231 F HA 0.509 5.037 4.527 0.001 0.000 0.344 231 F C -1.486 174.430 175.800 0.192 0.000 1.145 231 F CA -1.185 56.888 58.000 0.123 0.000 0.996 231 F CB 0.671 39.686 39.000 0.026 0.000 1.248 231 F HN 0.326 nan 8.300 nan 0.000 0.447 232 I N 5.754 126.276 120.570 -0.081 0.000 2.328 232 I HA 0.602 4.772 4.170 0.000 0.000 0.287 232 I C -0.071 175.992 176.117 -0.091 0.000 1.012 232 I CA -0.504 60.798 61.300 0.003 0.000 1.195 232 I CB 0.619 38.698 38.000 0.132 0.000 1.350 232 I HN 0.662 nan 8.210 nan 0.000 0.464 233 A N 5.971 128.773 122.820 -0.031 0.000 2.454 233 A HA 0.862 5.182 4.320 0.000 0.000 0.302 233 A C -1.325 176.434 177.584 0.292 0.000 1.079 233 A CA -0.678 51.426 52.037 0.112 0.000 0.731 233 A CB 2.518 21.539 19.000 0.034 0.000 1.299 233 A HN 0.428 nan 8.150 nan 0.000 0.413 234 V N 0.454 120.510 119.914 0.237 0.000 2.777 234 V HA 0.809 4.929 4.120 0.000 0.000 0.306 234 V C -0.718 175.467 176.094 0.152 0.000 1.112 234 V CA 0.393 62.760 62.300 0.112 0.000 0.917 234 V CB 1.598 33.405 31.823 -0.028 0.000 1.018 234 V HN 2.072 nan 8.190 nan 0.000 0.426 235 A N 8.400 131.306 122.820 0.143 0.000 2.486 235 A HA 0.997 5.318 4.320 0.000 0.000 0.300 235 A C -3.085 174.530 177.584 0.051 0.000 1.048 235 A CA -1.573 50.557 52.037 0.155 0.000 0.696 235 A CB 2.282 21.492 19.000 0.350 0.000 1.278 235 A HN 0.622 nan 8.150 nan 0.000 0.405 236 P HA 0.031 nan 4.420 nan 0.000 0.272 236 P C 0.435 177.743 177.300 0.013 0.000 1.248 236 P CA 0.511 63.614 63.100 0.006 0.000 0.799 236 P CB 0.430 32.135 31.700 0.008 0.000 0.997 237 E N -0.155 120.043 120.200 -0.003 0.000 3.566 237 E HA -0.287 4.063 4.350 0.000 0.000 0.485 237 E C 0.872 177.474 176.600 0.005 0.000 1.666 237 E CA 2.138 58.538 56.400 -0.000 0.000 1.181 237 E CB -1.790 27.918 29.700 0.013 0.000 1.166 237 E HN 0.801 nan 8.360 nan 0.000 0.391 238 G N 1.317 110.139 108.800 0.038 0.000 4.079 238 G HA2 0.397 4.358 3.960 0.000 0.000 0.271 238 G HA3 0.397 4.358 3.960 0.000 0.000 0.271 238 G C -0.500 174.470 174.900 0.116 0.000 1.144 238 G CA 0.277 45.417 45.100 0.067 0.000 0.700 238 G HN 0.433 nan 8.290 nan 0.000 0.500 239 T N -0.198 114.453 114.554 0.161 0.000 2.881 239 T HA 0.733 5.083 4.350 0.000 0.000 0.278 239 T C -2.143 172.699 174.700 0.237 0.000 0.982 239 T CA -1.690 60.510 62.100 0.166 0.000 0.989 239 T CB 2.027 70.982 68.868 0.145 0.000 1.058 239 T HN 0.124 nan 8.240 nan 0.000 0.529 240 P HA 0.176 nan 4.420 nan 0.000 0.271 240 P C 0.318 177.599 177.300 -0.032 0.000 1.216 240 P CA -0.479 62.668 63.100 0.078 0.000 0.776 240 P CB 1.033 32.752 31.700 0.031 0.000 0.881 241 K N 2.088 122.302 120.400 -0.311 0.000 2.280 241 K HA -0.171 4.149 4.320 0.000 0.000 0.202 241 K C 1.000 177.380 176.600 -0.365 0.000 1.047 241 K CA 1.462 57.188 56.287 -0.934 0.000 0.942 241 K CB 0.129 31.833 32.500 -1.327 0.000 0.739 241 K HN 0.317 nan 8.250 nan 0.000 0.457 242 E N 0.379 120.471 120.200 -0.179 0.000 2.285 242 E HA -0.086 4.265 4.350 0.000 0.000 0.194 242 E C 0.925 177.554 176.600 0.048 0.000 0.997 242 E CA 0.782 57.150 56.400 -0.054 0.000 0.845 242 E CB 0.187 29.850 29.700 -0.061 0.000 0.782 242 E HN 0.376 nan 8.360 nan 0.000 0.491 243 Q N 0.045 119.869 119.800 0.039 0.000 2.204 243 Q HA 0.250 4.590 4.340 0.000 0.000 0.209 243 Q C -0.016 176.043 176.000 0.099 0.000 0.861 243 Q CA -0.183 55.662 55.803 0.069 0.000 0.971 243 Q CB 0.891 29.659 28.738 0.050 0.000 1.095 243 Q HN -0.017 nan 8.270 nan 0.000 0.486 244 S N 0.208 115.993 115.700 0.142 0.000 2.687 244 S HA 0.363 4.833 4.470 0.000 0.000 0.283 244 S C 0.099 174.807 174.600 0.180 0.000 1.170 244 S CA -0.698 57.609 58.200 0.179 0.000 1.008 244 S CB 0.674 64.034 63.200 0.265 0.000 1.026 244 S HN 0.124 nan 8.310 nan 0.000 0.541 245 I N 4.788 125.408 120.570 0.083 0.000 2.648 245 I HA 0.253 4.423 4.170 0.000 0.000 0.284 245 I C 0.728 176.889 176.117 0.073 0.000 1.153 245 I CA 0.690 61.974 61.300 -0.026 0.000 1.426 245 I CB -0.277 37.588 38.000 -0.225 0.000 1.381 245 I HN 0.801 nan 8.210 nan 0.000 0.571 246 H N 2.564 121.760 119.070 0.210 0.000 2.948 246 H HA 0.469 5.026 4.556 0.001 0.000 0.315 246 H C -1.637 173.872 175.328 0.301 0.000 1.360 246 H CA -0.846 55.279 56.048 0.129 0.000 1.125 246 H CB 1.717 31.296 29.762 -0.306 0.000 1.844 246 H HN 0.378 nan 8.280 nan 0.000 0.529 247 S N 0.521 116.456 115.700 0.392 0.000 2.614 247 S HA 0.424 4.895 4.470 0.000 0.000 0.288 247 S C -1.018 173.745 174.600 0.272 0.000 1.137 247 S CA -0.819 57.563 58.200 0.303 0.000 0.992 247 S CB 0.947 64.297 63.200 0.251 0.000 1.026 247 S HN 0.580 nan 8.310 nan 0.000 0.486 248 R N 2.838 123.503 120.500 0.275 0.000 2.204 248 R HA 0.429 4.769 4.340 0.000 0.000 0.341 248 R C 0.512 176.944 176.300 0.220 0.000 1.035 248 R CA -0.409 55.828 56.100 0.230 0.000 0.887 248 R CB 1.183 31.550 30.300 0.112 0.000 1.114 248 R HN 0.629 nan 8.270 nan 0.000 0.473 249 G N 1.845 110.830 108.800 0.308 0.000 2.325 249 G HA2 0.135 4.096 3.960 0.000 0.000 0.298 249 G HA3 0.135 4.096 3.960 0.000 0.000 0.298 249 G C -0.187 174.911 174.900 0.330 0.000 1.134 249 G CA -0.251 45.051 45.100 0.337 0.000 0.876 249 G HN 0.350 nan 8.290 nan 0.000 0.452 250 T N 3.186 117.837 114.554 0.161 0.000 2.761 250 T HA 0.274 4.624 4.350 0.000 0.000 0.296 250 T C -0.366 174.324 174.700 -0.017 0.000 0.934 250 T CA 0.212 62.463 62.100 0.251 0.000 1.091 250 T CB 0.152 69.114 68.868 0.157 0.000 0.896 250 T HN 0.491 nan 8.240 nan 0.000 0.515 251 H N 3.950 123.317 119.070 0.495 0.000 2.917 251 H HA 0.366 4.922 4.556 0.000 0.000 0.279 251 H C -0.606 174.994 175.328 0.453 0.000 1.211 251 H CA -0.311 56.073 56.048 0.560 0.000 1.534 251 H CB 0.612 30.682 29.762 0.514 0.000 1.581 251 H HN 0.468 nan 8.280 nan 0.000 0.510 252 I N 3.960 124.822 120.570 0.486 0.000 2.433 252 I HA 0.282 4.452 4.170 0.000 0.000 0.292 252 I C -0.333 176.028 176.117 0.405 0.000 1.001 252 I CA -0.634 60.877 61.300 0.352 0.000 1.119 252 I CB 2.309 40.373 38.000 0.107 0.000 1.289 252 I HN 0.178 nan 8.210 nan 0.000 0.438 253 L N 5.410 126.818 121.223 0.308 0.000 2.329 253 L HA 0.633 4.973 4.340 0.000 0.000 0.279 253 L C -0.452 176.601 176.870 0.304 0.000 1.014 253 L CA -0.369 54.627 54.840 0.259 0.000 0.814 253 L CB 2.082 44.257 42.059 0.193 0.000 1.257 253 L HN 0.504 nan 8.230 nan 0.000 0.424 254 T N 3.008 117.729 114.554 0.278 0.000 2.890 254 T HA 0.361 4.711 4.350 0.000 0.000 0.295 254 T C -2.698 171.995 174.700 -0.012 0.000 0.993 254 T CA -1.149 61.071 62.100 0.200 0.000 0.979 254 T CB 1.950 71.040 68.868 0.370 0.000 0.967 254 T HN 0.291 nan 8.240 nan 0.000 0.441 255 P HA 0.145 nan 4.420 nan 0.000 0.268 255 P C 0.381 177.492 177.300 -0.315 0.000 1.205 255 P CA 0.057 62.964 63.100 -0.321 0.000 0.771 255 P CB 1.709 33.106 31.700 -0.506 0.000 0.858 256 E N 2.049 122.113 120.200 -0.226 0.000 2.121 256 E HA 0.015 4.366 4.350 0.000 0.000 0.194 256 E C 0.409 176.952 176.600 -0.095 0.000 0.940 256 E CA 0.643 56.935 56.400 -0.181 0.000 0.884 256 E CB 0.347 29.873 29.700 -0.289 0.000 0.874 256 E HN 0.600 nan 8.360 nan 0.000 0.471 257 T N -1.906 112.665 114.554 0.029 0.000 2.807 257 T HA 0.257 4.607 4.350 0.000 0.000 0.277 257 T C 0.719 175.626 174.700 0.344 0.000 1.006 257 T CA -0.517 61.691 62.100 0.179 0.000 1.006 257 T CB 1.345 70.283 68.868 0.116 0.000 1.274 257 T HN -0.020 nan 8.240 nan 0.000 0.569 258 E N 0.350 120.746 120.200 0.326 0.000 2.204 258 E HA 0.080 4.430 4.350 0.000 0.000 0.195 258 E C 1.508 178.194 176.600 0.143 0.000 0.990 258 E CA 1.426 57.948 56.400 0.204 0.000 0.821 258 E CB -0.605 29.089 29.700 -0.009 0.000 0.750 258 E HN 0.764 nan 8.360 nan 0.000 0.477 259 A N -0.359 122.522 122.820 0.101 0.000 2.564 259 A HA 0.426 4.746 4.320 0.000 0.000 0.279 259 A C -0.015 177.585 177.584 0.028 0.000 1.232 259 A CA 0.242 52.311 52.037 0.053 0.000 0.950 259 A CB 0.044 19.062 19.000 0.030 0.000 1.138 259 A HN 0.164 nan 8.150 nan 0.000 0.526 260 S N -1.091 114.626 115.700 0.029 0.000 2.579 260 S HA 0.741 5.211 4.470 0.000 0.000 0.272 260 S C -0.586 173.937 174.600 -0.128 0.000 1.141 260 S CA -0.249 57.904 58.200 -0.079 0.000 0.843 260 S CB 1.301 64.480 63.200 -0.036 0.000 1.122 260 S HN 1.384 nan 8.310 nan 0.000 0.468 261 C N 0.120 119.240 119.300 -0.300 0.000 3.321 261 C HA 0.769 5.229 4.460 0.000 0.000 0.329 261 C C -1.144 173.606 174.990 -0.400 0.000 1.394 261 C CA -0.775 58.075 59.018 -0.280 0.000 1.291 261 C CB 0.576 28.289 27.740 -0.044 0.000 1.606 261 C HN 1.030 nan 8.230 nan 0.000 0.463 262 H N 0.234 119.285 119.070 -0.031 0.000 2.463 262 H HA 0.427 4.983 4.556 0.000 0.000 0.332 262 H C -1.482 173.725 175.328 -0.202 0.000 1.127 262 H CA 0.107 56.096 56.048 -0.098 0.000 1.238 262 H CB 1.497 31.287 29.762 0.046 0.000 1.478 262 H HN 0.844 nan 8.280 nan 0.000 0.499 263 Y N 3.216 123.222 120.300 -0.489 0.000 2.326 263 Y HA 0.262 4.812 4.550 0.001 0.000 0.329 263 Y C -1.412 174.229 175.900 -0.433 0.000 0.973 263 Y CA -0.976 56.952 58.100 -0.287 0.000 1.162 263 Y CB 0.720 39.112 38.460 -0.114 0.000 1.147 263 Y HN 0.409 nan 8.280 nan 0.000 0.456 264 F N 7.682 127.890 119.950 0.431 0.000 2.411 264 F HA 0.416 4.944 4.527 0.000 0.000 0.352 264 F C -0.614 175.232 175.800 0.078 0.000 1.123 264 F CA -0.911 57.129 58.000 0.065 0.000 1.044 264 F CB 0.790 39.770 39.000 -0.034 0.000 1.135 264 F HN 0.347 nan 8.300 nan 0.000 0.461 265 F N 0.404 120.344 119.950 -0.017 0.000 2.603 265 F HA 1.041 5.569 4.527 0.000 0.000 0.317 265 F C -0.338 175.403 175.800 -0.099 0.000 1.066 265 F CA -1.609 56.300 58.000 -0.153 0.000 0.941 265 F CB 1.737 40.503 39.000 -0.390 0.000 1.291 265 F HN 0.632 nan 8.300 nan 0.000 0.472 266 G N -0.148 108.711 108.800 0.099 0.000 2.547 266 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 266 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 266 G C -2.211 172.769 174.900 0.133 0.000 1.471 266 G CA -0.717 44.443 45.100 0.101 0.000 0.798 266 G HN 0.947 nan 8.290 nan 0.000 0.504 267 S N -0.587 115.195 115.700 0.136 0.000 2.561 267 S HA 0.727 5.197 4.470 0.000 0.000 0.303 267 S C -0.567 174.075 174.600 0.070 0.000 1.110 267 S CA -0.424 57.855 58.200 0.132 0.000 1.034 267 S CB 1.484 64.771 63.200 0.144 0.000 1.010 267 S HN 0.812 nan 8.310 nan 0.000 0.482 268 S N 4.621 120.367 115.700 0.076 0.000 2.601 268 S HA 0.441 4.911 4.470 0.000 0.000 0.312 268 S C -0.127 174.580 174.600 0.179 0.000 1.107 268 S CA -0.919 57.322 58.200 0.068 0.000 1.129 268 S CB 0.474 63.639 63.200 -0.058 0.000 0.982 268 S HN 0.835 nan 8.310 nan 0.000 0.469 269 R N 1.811 122.339 120.500 0.046 0.000 2.720 269 R HA 0.554 4.894 4.340 0.000 0.000 0.272 269 R C 0.033 176.202 176.300 -0.218 0.000 0.991 269 R CA -0.870 55.117 56.100 -0.188 0.000 1.010 269 R CB 0.465 30.189 30.300 -0.959 0.000 1.141 269 R HN 0.410 nan 8.270 nan 0.000 0.494 270 N N 1.150 119.625 118.700 -0.375 0.000 2.234 270 N HA 0.083 4.823 4.740 0.000 0.000 0.227 270 N C -0.958 174.408 175.510 -0.240 0.000 1.151 270 N CA -0.468 52.301 53.050 -0.469 0.000 0.865 270 N CB 0.086 38.176 38.487 -0.662 0.000 1.066 270 N HN 0.570 nan 8.380 nan 0.000 0.515 271 F N -3.492 116.316 119.950 -0.237 0.000 2.588 271 F HA 0.726 5.254 4.527 0.001 0.000 0.310 271 F C 0.943 176.649 175.800 -0.157 0.000 1.082 271 F CA -0.891 56.996 58.000 -0.188 0.000 0.929 271 F CB 1.255 40.141 39.000 -0.190 0.000 1.254 271 F HN -0.079 nan 8.300 nan 0.000 0.455 272 G N 2.152 110.994 108.800 0.070 0.000 2.296 272 G HA2 -0.328 3.632 3.960 0.000 0.000 0.282 272 G HA3 -0.328 3.632 3.960 0.000 0.000 0.282 272 G C 0.811 175.644 174.900 -0.111 0.000 1.014 272 G CA 0.768 45.872 45.100 0.006 0.000 0.812 272 G HN 0.886 nan 8.290 nan 0.000 0.508 273 I N -0.453 120.032 120.570 -0.141 0.000 2.181 273 I HA -0.147 4.024 4.170 0.000 0.000 0.247 273 I C 1.103 177.168 176.117 -0.088 0.000 1.081 273 I CA 1.678 62.893 61.300 -0.142 0.000 1.340 273 I CB -0.115 37.811 38.000 -0.124 0.000 1.036 273 I HN 0.124 nan 8.210 nan 0.000 0.417 274 D N 1.237 121.603 120.400 -0.058 0.000 2.970 274 D HA 0.158 4.799 4.640 0.000 0.000 0.282 274 D C -0.720 175.565 176.300 -0.025 0.000 1.291 274 D CA 0.213 54.191 54.000 -0.036 0.000 0.967 274 D CB 0.217 41.001 40.800 -0.027 0.000 1.017 274 D HN 0.149 nan 8.370 nan 0.000 0.512 275 D N 0.537 120.920 120.400 -0.029 0.000 2.375 275 D HA 0.204 4.845 4.640 0.000 0.000 0.241 275 D C -2.090 174.205 176.300 -0.008 0.000 1.361 275 D CA -1.874 52.119 54.000 -0.011 0.000 0.995 275 D CB 2.147 42.947 40.800 -0.001 0.000 1.312 275 D HN -0.135 nan 8.370 nan 0.000 0.576 276 P HA -0.128 nan 4.420 nan 0.000 0.217 276 P C 0.784 178.095 177.300 0.019 0.000 1.148 276 P CA 1.068 64.172 63.100 0.007 0.000 0.828 276 P CB 0.554 32.260 31.700 0.009 0.000 0.783 277 E N -1.415 118.800 120.200 0.025 0.000 2.047 277 E HA -0.153 4.197 4.350 0.000 0.000 0.191 277 E C 1.889 178.520 176.600 0.052 0.000 0.987 277 E CA 1.100 57.523 56.400 0.039 0.000 0.799 277 E CB -0.961 28.764 29.700 0.041 0.000 0.752 277 E HN 0.110 nan 8.360 nan 0.000 0.449 278 M N 0.908 120.533 119.600 0.043 0.000 2.213 278 M HA -0.134 4.347 4.480 0.000 0.000 0.263 278 M C 0.754 177.070 176.300 0.027 0.000 1.062 278 M CA 1.451 56.779 55.300 0.048 0.000 1.105 278 M CB -0.186 32.424 32.600 0.016 0.000 1.385 278 M HN -0.067 nan 8.290 nan 0.000 0.417 279 D N -0.629 119.778 120.400 0.011 0.000 2.144 279 D HA -0.045 4.595 4.640 0.000 0.000 0.200 279 D C 1.992 178.327 176.300 0.059 0.000 0.978 279 D CA 1.585 55.596 54.000 0.017 0.000 0.833 279 D CB -0.673 40.133 40.800 0.010 0.000 0.961 279 D HN 0.527 nan 8.370 nan 0.000 0.470 280 G N 0.335 109.172 108.800 0.063 0.000 2.408 280 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 280 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 280 G C 1.837 176.804 174.900 0.111 0.000 1.150 280 G CA 0.632 45.778 45.100 0.078 0.000 0.776 280 G HN 0.221 nan 8.290 nan 0.000 0.542 281 V N 1.018 121.010 119.914 0.129 0.000 2.295 281 V HA -0.137 3.983 4.120 0.000 0.000 0.246 281 V C 2.924 179.165 176.094 0.246 0.000 1.049 281 V CA 1.508 63.917 62.300 0.183 0.000 1.024 281 V CB -0.470 31.479 31.823 0.210 0.000 0.648 281 V HN 0.338 nan 8.190 nan 0.000 0.447 282 L N -0.710 120.647 121.223 0.224 0.000 2.046 282 L HA -0.182 4.158 4.340 0.000 0.000 0.208 282 L C 2.783 179.830 176.870 0.295 0.000 1.077 282 L CA 1.688 56.694 54.840 0.277 0.000 0.747 282 L CB -0.580 41.577 42.059 0.164 0.000 0.896 282 L HN 0.244 nan 8.230 nan 0.000 0.432 283 R N -0.943 119.675 120.500 0.197 0.000 2.090 283 R HA -0.115 4.225 4.340 0.000 0.000 0.228 283 R C 2.616 178.995 176.300 0.131 0.000 1.110 283 R CA 1.329 57.530 56.100 0.168 0.000 0.973 283 R CB -0.304 30.070 30.300 0.123 0.000 0.869 283 R HN 0.202 nan 8.270 nan 0.000 0.440 284 S N 0.552 116.335 115.700 0.138 0.000 2.356 284 S HA -0.170 4.300 4.470 0.000 0.000 0.223 284 S C 1.578 176.235 174.600 0.095 0.000 1.032 284 S CA 1.094 59.355 58.200 0.102 0.000 1.005 284 S CB -0.276 62.994 63.200 0.117 0.000 0.867 284 S HN 0.598 nan 8.310 nan 0.000 0.449 285 W N 1.834 123.140 121.300 0.009 0.000 2.358 285 W HA -0.184 4.476 4.660 0.000 0.000 0.303 285 W C 1.845 178.302 176.519 -0.103 0.000 1.208 285 W CA 1.555 58.880 57.345 -0.032 0.000 1.274 285 W CB -0.802 28.668 29.460 0.017 0.000 1.138 285 W HN 0.458 nan 8.180 nan 0.000 0.515 286 Q N 0.710 120.389 119.800 -0.202 0.000 2.061 286 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 286 Q C 2.678 178.333 176.000 -0.574 0.000 0.984 286 Q CA 2.367 57.876 55.803 -0.490 0.000 0.846 286 Q CB -0.741 27.912 28.738 -0.142 0.000 0.902 286 Q HN 0.306 nan 8.270 nan 0.000 0.421 287 A N 0.677 123.329 122.820 -0.279 0.000 1.902 287 A HA -0.273 4.047 4.320 0.000 0.000 0.217 287 A C 2.037 179.475 177.584 -0.243 0.000 1.181 287 A CA 1.836 53.750 52.037 -0.205 0.000 0.623 287 A CB -0.474 18.486 19.000 -0.067 0.000 0.818 287 A HN 0.290 nan 8.150 nan 0.000 0.443 288 Q N -0.527 119.111 119.800 -0.270 0.000 2.096 288 Q HA 0.182 4.522 4.340 0.000 0.000 0.197 288 Q C 1.984 177.772 176.000 -0.354 0.000 0.964 288 Q CA 1.954 57.613 55.803 -0.241 0.000 0.838 288 Q CB -0.494 28.149 28.738 -0.158 0.000 0.906 288 Q HN 0.487 nan 8.270 nan 0.000 0.444 289 A N 0.218 122.607 122.820 -0.718 0.000 1.844 289 A HA 0.019 4.340 4.320 0.000 0.000 0.212 289 A C 1.811 179.084 177.584 -0.518 0.000 1.221 289 A CA 1.178 52.653 52.037 -0.937 0.000 0.607 289 A CB -0.658 16.935 19.000 -2.345 0.000 0.878 289 A HN 0.390 nan 8.150 nan 0.000 0.451 290 L N 0.009 120.844 121.223 -0.647 0.000 2.109 290 L HA -0.047 4.293 4.340 0.000 0.000 0.207 290 L C 2.392 179.088 176.870 -0.290 0.000 1.086 290 L CA 1.315 55.927 54.840 -0.381 0.000 0.760 290 L CB -1.495 40.178 42.059 -0.644 0.000 0.910 290 L HN 0.232 nan 8.230 nan 0.000 0.437 291 V N -0.775 118.910 119.914 -0.381 0.000 2.878 291 V HA -0.053 4.067 4.120 0.000 0.000 0.250 291 V C 2.222 178.244 176.094 -0.119 0.000 1.075 291 V CA 1.026 63.191 62.300 -0.225 0.000 1.096 291 V CB -0.080 31.616 31.823 -0.213 0.000 0.724 291 V HN 0.418 nan 8.190 nan 0.000 0.467 292 K N -0.286 120.040 120.400 -0.123 0.000 2.313 292 K HA 0.156 4.476 4.320 0.000 0.000 0.215 292 K C 2.010 178.591 176.600 -0.032 0.000 1.109 292 K CA 0.317 56.564 56.287 -0.066 0.000 0.895 292 K CB 0.125 32.585 32.500 -0.066 0.000 1.234 292 K HN 0.292 nan 8.250 nan 0.000 0.463 293 E N 1.708 121.898 120.200 -0.016 0.000 2.038 293 E HA -0.187 4.163 4.350 0.000 0.000 0.195 293 E C 1.602 178.230 176.600 0.046 0.000 1.000 293 E CA 1.423 57.845 56.400 0.037 0.000 0.803 293 E CB -0.011 29.764 29.700 0.125 0.000 0.750 293 E HN 0.207 nan 8.360 nan 0.000 0.448 294 D N 0.480 120.945 120.400 0.109 0.000 2.144 294 D HA -0.159 4.481 4.640 0.000 0.000 0.199 294 D C 1.840 178.152 176.300 0.021 0.000 0.984 294 D CA 0.941 54.990 54.000 0.081 0.000 0.834 294 D CB -0.104 40.790 40.800 0.157 0.000 0.955 294 D HN 0.066 nan 8.370 nan 0.000 0.465 295 K N 0.865 121.274 120.400 0.015 0.000 2.032 295 K HA -0.131 4.189 4.320 0.000 0.000 0.209 295 K C 2.097 178.688 176.600 -0.016 0.000 1.048 295 K CA 0.920 57.205 56.287 -0.004 0.000 0.927 295 K CB -0.046 32.446 32.500 -0.013 0.000 0.712 295 K HN -0.105 nan 8.250 nan 0.000 0.441 296 V N 0.759 120.664 119.914 -0.015 0.000 2.255 296 V HA -0.281 3.840 4.120 0.000 0.000 0.247 296 V C 2.363 178.442 176.094 -0.026 0.000 1.051 296 V CA 1.890 64.178 62.300 -0.019 0.000 1.018 296 V CB -0.353 31.460 31.823 -0.017 0.000 0.641 296 V HN 0.194 nan 8.190 nan 0.000 0.445 297 V N 0.661 120.557 119.914 -0.030 0.000 2.237 297 V HA -0.227 3.893 4.120 0.000 0.000 0.245 297 V C 2.563 178.629 176.094 -0.047 0.000 1.046 297 V CA 2.280 64.555 62.300 -0.041 0.000 1.007 297 V CB -0.850 30.942 31.823 -0.051 0.000 0.638 297 V HN 0.558 nan 8.190 nan 0.000 0.445 298 V N -1.086 118.798 119.914 -0.050 0.000 2.490 298 V HA -0.227 3.893 4.120 0.000 0.000 0.250 298 V C 2.124 178.191 176.094 -0.046 0.000 1.061 298 V CA 2.121 64.387 62.300 -0.056 0.000 1.064 298 V CB -0.957 30.828 31.823 -0.064 0.000 0.670 298 V HN 0.637 nan 8.190 nan 0.000 0.461 299 E N 1.297 121.474 120.200 -0.038 0.000 2.152 299 E HA -0.027 4.323 4.350 0.000 0.000 0.192 299 E C 2.392 178.975 176.600 -0.028 0.000 0.983 299 E CA 1.189 57.570 56.400 -0.032 0.000 0.818 299 E CB -0.314 29.371 29.700 -0.025 0.000 0.758 299 E HN 0.731 nan 8.360 nan 0.000 0.467 300 A N 1.374 124.176 122.820 -0.030 0.000 1.930 300 A HA -0.125 4.195 4.320 0.000 0.000 0.217 300 A C 2.162 179.726 177.584 -0.033 0.000 1.175 300 A CA 0.819 52.837 52.037 -0.031 0.000 0.627 300 A CB -0.470 18.509 19.000 -0.035 0.000 0.815 300 A HN 0.110 nan 8.150 nan 0.000 0.443 301 I N -0.651 119.897 120.570 -0.037 0.000 2.226 301 I HA -0.230 3.940 4.170 0.000 0.000 0.245 301 I C 2.531 178.632 176.117 -0.028 0.000 1.100 301 I CA 1.745 63.024 61.300 -0.036 0.000 1.374 301 I CB -0.235 37.737 38.000 -0.046 0.000 1.057 301 I HN 0.377 nan 8.210 nan 0.000 0.413 302 E N 1.459 121.642 120.200 -0.029 0.000 2.110 302 E HA -0.202 4.149 4.350 0.000 0.000 0.193 302 E C 2.195 178.789 176.600 -0.010 0.000 0.988 302 E CA 1.411 57.798 56.400 -0.021 0.000 0.804 302 E CB -0.060 29.626 29.700 -0.023 0.000 0.745 302 E HN 0.269 nan 8.360 nan 0.000 0.458 303 R N -0.403 120.091 120.500 -0.011 0.000 2.237 303 R HA 0.034 4.374 4.340 0.000 0.000 0.219 303 R C 1.782 178.086 176.300 0.005 0.000 1.080 303 R CA 0.971 57.069 56.100 -0.004 0.000 0.995 303 R CB -0.042 30.252 30.300 -0.010 0.000 0.875 303 R HN 0.078 nan 8.270 nan 0.000 0.462 304 R N -0.238 120.263 120.500 0.003 0.000 2.334 304 R HA 0.110 4.450 4.340 0.000 0.000 0.216 304 R C 1.873 178.210 176.300 0.061 0.000 0.905 304 R CA -0.103 56.011 56.100 0.024 0.000 1.064 304 R CB 0.125 30.419 30.300 -0.009 0.000 1.046 304 R HN 0.085 nan 8.270 nan 0.000 0.508 305 R N 1.207 121.726 120.500 0.032 0.000 2.081 305 R HA -0.122 4.219 4.340 0.000 0.000 0.235 305 R C 1.965 178.286 176.300 0.036 0.000 1.131 305 R CA 1.678 57.792 56.100 0.024 0.000 0.960 305 R CB -0.177 30.123 30.300 0.000 0.000 0.856 305 R HN 0.210 nan 8.270 nan 0.000 0.436 306 A N 0.125 122.971 122.820 0.043 0.000 1.883 306 A HA -0.252 4.068 4.320 0.000 0.000 0.217 306 A C 2.047 179.662 177.584 0.050 0.000 1.186 306 A CA 1.559 53.618 52.037 0.036 0.000 0.624 306 A CB -0.954 18.070 19.000 0.040 0.000 0.822 306 A HN 0.637 nan 8.150 nan 0.000 0.444 307 Y N 0.787 121.075 120.300 -0.020 0.000 2.163 307 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 307 Y C 2.572 178.459 175.900 -0.021 0.000 1.136 307 Y CA 2.317 60.405 58.100 -0.020 0.000 1.147 307 Y CB -0.227 38.221 38.460 -0.019 0.000 0.987 307 Y HN 0.217 nan 8.280 nan 0.000 0.509 308 V N -1.475 118.532 119.914 0.155 0.000 2.407 308 V HA -0.236 3.884 4.120 0.000 0.000 0.248 308 V C 1.777 177.844 176.094 -0.045 0.000 1.055 308 V CA 2.270 64.607 62.300 0.062 0.000 1.049 308 V CB -0.798 31.066 31.823 0.068 0.000 0.662 308 V HN 0.480 nan 8.190 nan 0.000 0.455 309 E N 1.181 121.356 120.200 -0.042 0.000 2.072 309 E HA -0.040 4.310 4.350 0.000 0.000 0.190 309 E C 2.468 179.012 176.600 -0.093 0.000 0.982 309 E CA 1.216 57.581 56.400 -0.057 0.000 0.803 309 E CB -0.418 29.258 29.700 -0.040 0.000 0.755 309 E HN 0.715 nan 8.360 nan 0.000 0.453 310 A N 1.966 124.709 122.820 -0.127 0.000 1.908 310 A HA -0.150 4.171 4.320 0.000 0.000 0.218 310 A C 1.392 178.860 177.584 -0.195 0.000 1.181 310 A CA 1.106 53.050 52.037 -0.156 0.000 0.627 310 A CB -0.353 18.535 19.000 -0.188 0.000 0.818 310 A HN 0.145 nan 8.150 nan 0.000 0.445 311 N N -1.459 117.070 118.700 -0.285 0.000 2.418 311 N HA 0.344 5.085 4.740 0.000 0.000 0.283 311 N C 0.564 175.992 175.510 -0.138 0.000 1.267 311 N CA 0.531 53.433 53.050 -0.247 0.000 0.975 311 N CB 0.354 38.617 38.487 -0.374 0.000 1.167 311 N HN 0.183 nan 8.380 nan 0.000 0.581 312 G N 0.189 108.933 108.800 -0.093 0.000 3.959 312 G HA2 0.283 4.244 3.960 0.000 0.000 0.298 312 G HA3 0.283 4.244 3.960 0.000 0.000 0.298 312 G C 0.331 175.208 174.900 -0.038 0.000 1.211 312 G CA -0.255 44.809 45.100 -0.059 0.000 1.001 312 G HN 0.396 nan 8.290 nan 0.000 0.561 313 I N 1.135 121.686 120.570 -0.033 0.000 2.598 313 I HA 0.191 4.361 4.170 0.000 0.000 0.284 313 I C 0.509 176.621 176.117 -0.008 0.000 1.140 313 I CA 0.184 61.482 61.300 -0.004 0.000 1.420 313 I CB 0.559 38.580 38.000 0.034 0.000 1.387 313 I HN 0.056 nan 8.210 nan 0.000 0.553 314 R N 6.723 127.218 120.500 -0.009 0.000 2.778 314 R HA 0.550 4.890 4.340 0.000 0.000 0.277 314 R C -2.272 174.021 176.300 -0.013 0.000 0.977 314 R CA -1.690 54.402 56.100 -0.015 0.000 0.950 314 R CB 1.141 31.431 30.300 -0.018 0.000 1.165 314 R HN 0.467 nan 8.270 nan 0.000 0.474 315 P HA 0.171 nan 4.420 nan 0.000 0.274 315 P C -1.288 176.002 177.300 -0.017 0.000 1.231 315 P CA -0.442 62.647 63.100 -0.019 0.000 0.790 315 P CB 1.052 32.736 31.700 -0.026 0.000 0.951 316 A N 4.306 127.116 122.820 -0.016 0.000 2.256 316 A HA 0.493 4.814 4.320 0.000 0.000 0.317 316 A C 0.425 178.001 177.584 -0.013 0.000 1.318 316 A CA -0.732 51.297 52.037 -0.013 0.000 0.894 316 A CB 0.068 19.060 19.000 -0.012 0.000 1.165 316 A HN 0.432 nan 8.150 nan 0.000 0.525 317 M N 2.454 122.047 119.600 -0.012 0.000 2.242 317 M HA 0.359 4.840 4.480 0.000 0.000 0.344 317 M C -0.090 176.208 176.300 -0.003 0.000 1.140 317 M CA 0.363 55.657 55.300 -0.009 0.000 1.160 317 M CB 0.191 32.784 32.600 -0.012 0.000 1.491 317 M HN 0.557 nan 8.290 nan 0.000 0.459 318 L N 0.703 121.928 121.223 0.004 0.000 2.299 318 L HA 0.405 4.745 4.340 0.000 0.000 0.268 318 L C 1.446 178.325 176.870 0.016 0.000 1.012 318 L CA -0.473 54.374 54.840 0.013 0.000 0.816 318 L CB 1.440 43.514 42.059 0.024 0.000 1.355 318 L HN 0.850 nan 8.230 nan 0.000 0.457 319 S N -1.409 114.302 115.700 0.019 0.000 2.507 319 S HA -0.129 4.342 4.470 0.000 0.000 0.235 319 S C 1.372 175.984 174.600 0.020 0.000 0.988 319 S CA 0.713 58.922 58.200 0.015 0.000 0.944 319 S CB -0.847 62.359 63.200 0.010 0.000 0.762 319 S HN 0.789 nan 8.310 nan 0.000 0.526 320 C N -0.308 119.015 119.300 0.038 0.000 2.791 320 C HA 0.407 4.868 4.460 0.000 0.000 0.270 320 C C 1.256 176.274 174.990 0.047 0.000 1.257 320 C CA -0.590 58.460 59.018 0.053 0.000 1.699 320 C CB -0.843 26.957 27.740 0.099 0.000 1.904 320 C HN 0.337 nan 8.230 nan 0.000 0.603 321 D N 1.346 121.763 120.400 0.027 0.000 2.339 321 D HA -0.027 4.614 4.640 0.000 0.000 0.217 321 D C 1.926 178.224 176.300 -0.003 0.000 1.050 321 D CA 0.321 54.328 54.000 0.011 0.000 0.856 321 D CB -0.168 40.632 40.800 0.000 0.000 0.922 321 D HN 0.685 nan 8.370 nan 0.000 0.518 322 E N 1.414 121.615 120.200 0.002 0.000 2.033 322 E HA -0.240 4.111 4.350 0.000 0.000 0.199 322 E C 1.969 178.558 176.600 -0.018 0.000 1.011 322 E CA 1.322 57.718 56.400 -0.007 0.000 0.815 322 E CB 0.142 29.843 29.700 0.002 0.000 0.755 322 E HN 0.170 nan 8.360 nan 0.000 0.451 323 A N 1.078 123.895 122.820 -0.006 0.000 1.883 323 A HA -0.152 4.168 4.320 0.000 0.000 0.217 323 A C 2.386 179.931 177.584 -0.066 0.000 1.186 323 A CA 2.138 54.165 52.037 -0.017 0.000 0.624 323 A CB -0.832 18.182 19.000 0.024 0.000 0.822 323 A HN 0.430 nan 8.150 nan 0.000 0.444 324 A N -0.667 122.122 122.820 -0.050 0.000 1.902 324 A HA -0.011 4.310 4.320 0.000 0.000 0.217 324 A C 2.232 179.745 177.584 -0.117 0.000 1.181 324 A CA 1.847 53.833 52.037 -0.085 0.000 0.623 324 A CB -0.913 18.058 19.000 -0.048 0.000 0.818 324 A HN 0.412 nan 8.150 nan 0.000 0.443 325 V N -0.165 119.698 119.914 -0.085 0.000 2.358 325 V HA -0.246 3.874 4.120 0.000 0.000 0.246 325 V C 2.631 178.659 176.094 -0.111 0.000 1.047 325 V CA 2.165 64.414 62.300 -0.085 0.000 1.035 325 V CB -0.801 30.989 31.823 -0.054 0.000 0.658 325 V HN 0.516 nan 8.190 nan 0.000 0.452 326 R N -0.450 119.981 120.500 -0.114 0.000 2.073 326 R HA -0.123 4.218 4.340 0.000 0.000 0.234 326 R C 2.301 178.456 176.300 -0.242 0.000 1.134 326 R CA 1.497 57.519 56.100 -0.130 0.000 0.952 326 R CB -0.633 29.612 30.300 -0.092 0.000 0.850 326 R HN 0.375 nan 8.270 nan 0.000 0.433 327 V N 0.384 120.074 119.914 -0.372 0.000 2.287 327 V HA -0.290 3.830 4.120 0.000 0.000 0.248 327 V C 2.420 178.215 176.094 -0.500 0.000 1.053 327 V CA 2.150 64.007 62.300 -0.739 0.000 1.027 327 V CB -0.495 30.788 31.823 -0.901 0.000 0.646 327 V HN 0.394 nan 8.190 nan 0.000 0.447 328 S N -0.579 114.943 115.700 -0.298 0.000 2.370 328 S HA -0.241 4.229 4.470 0.000 0.000 0.226 328 S C 2.139 176.661 174.600 -0.130 0.000 1.033 328 S CA 1.785 59.874 58.200 -0.185 0.000 1.011 328 S CB -0.254 62.863 63.200 -0.137 0.000 0.852 328 S HN 0.590 nan 8.310 nan 0.000 0.457 329 R N 0.252 120.678 120.500 -0.124 0.000 2.148 329 R HA 0.069 4.409 4.340 0.000 0.000 0.223 329 R C 2.280 178.550 176.300 -0.049 0.000 1.088 329 R CA 1.115 57.172 56.100 -0.071 0.000 0.985 329 R CB -0.116 30.148 30.300 -0.059 0.000 0.880 329 R HN 0.371 nan 8.270 nan 0.000 0.451 330 E N 0.798 120.944 120.200 -0.090 0.000 2.107 330 E HA -0.100 4.251 4.350 0.000 0.000 0.191 330 E C 1.991 178.633 176.600 0.069 0.000 0.982 330 E CA 0.915 57.310 56.400 -0.008 0.000 0.809 330 E CB -0.010 29.668 29.700 -0.037 0.000 0.756 330 E HN 0.359 nan 8.360 nan 0.000 0.459 331 I N 0.989 121.580 120.570 0.036 0.000 2.252 331 I HA -0.241 3.929 4.170 0.000 0.000 0.245 331 I C 2.607 178.784 176.117 0.100 0.000 1.102 331 I CA 1.119 62.501 61.300 0.136 0.000 1.385 331 I CB -0.215 37.862 38.000 0.129 0.000 1.064 331 I HN 0.129 nan 8.210 nan 0.000 0.414 332 E N 1.587 121.810 120.200 0.039 0.000 2.118 332 E HA -0.261 4.089 4.350 0.000 0.000 0.195 332 E C 2.114 178.741 176.600 0.044 0.000 0.992 332 E CA 1.366 57.784 56.400 0.030 0.000 0.804 332 E CB 0.111 29.810 29.700 -0.001 0.000 0.741 332 E HN 0.402 nan 8.360 nan 0.000 0.458 333 K N 0.170 120.598 120.400 0.047 0.000 2.057 333 K HA -0.109 4.211 4.320 0.000 0.000 0.207 333 K C 2.301 178.945 176.600 0.073 0.000 1.049 333 K CA 1.158 57.477 56.287 0.053 0.000 0.931 333 K CB -0.112 32.420 32.500 0.054 0.000 0.714 333 K HN 0.235 nan 8.250 nan 0.000 0.440 334 L N 1.110 122.394 121.223 0.102 0.000 2.083 334 L HA -0.191 4.150 4.340 0.000 0.000 0.209 334 L C 2.196 179.128 176.870 0.103 0.000 1.083 334 L CA 1.331 56.241 54.840 0.116 0.000 0.752 334 L CB -0.464 41.690 42.059 0.158 0.000 0.899 334 L HN 0.247 nan 8.230 nan 0.000 0.433 335 E N -0.054 120.207 120.200 0.102 0.000 2.051 335 E HA -0.255 4.095 4.350 0.000 0.000 0.192 335 E C 2.212 178.846 176.600 0.057 0.000 0.991 335 E CA 1.149 57.600 56.400 0.085 0.000 0.799 335 E CB -0.143 29.600 29.700 0.072 0.000 0.748 335 E HN 0.579 nan 8.360 nan 0.000 0.449 336 Q N 0.634 120.463 119.800 0.048 0.000 2.084 336 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 336 Q C 2.436 178.460 176.000 0.040 0.000 0.978 336 Q CA 1.008 56.832 55.803 0.035 0.000 0.844 336 Q CB -0.167 28.589 28.738 0.029 0.000 0.898 336 Q HN 0.301 nan 8.270 nan 0.000 0.426 337 L N 0.692 121.945 121.223 0.050 0.000 1.989 337 L HA -0.244 4.096 4.340 0.000 0.000 0.211 337 L C 2.362 179.262 176.870 0.050 0.000 1.071 337 L CA 1.489 56.360 54.840 0.051 0.000 0.749 337 L CB -0.545 41.551 42.059 0.062 0.000 0.890 337 L HN 0.280 nan 8.230 nan 0.000 0.431 338 E N 0.031 120.265 120.200 0.057 0.000 2.058 338 E HA -0.246 4.104 4.350 0.000 0.000 0.194 338 E C 2.261 178.887 176.600 0.043 0.000 0.997 338 E CA 1.196 57.629 56.400 0.055 0.000 0.801 338 E CB -0.185 29.553 29.700 0.063 0.000 0.746 338 E HN 0.498 nan 8.360 nan 0.000 0.450 339 A N 1.061 123.903 122.820 0.037 0.000 2.032 339 A HA -0.153 4.167 4.320 0.000 0.000 0.221 339 A C 2.202 179.801 177.584 0.024 0.000 1.165 339 A CA 1.727 53.779 52.037 0.025 0.000 0.645 339 A CB -0.396 18.614 19.000 0.017 0.000 0.807 339 A HN 0.293 nan 8.150 nan 0.000 0.453 340 A N -1.705 121.131 122.820 0.028 0.000 2.251 340 A HA 0.161 4.482 4.320 0.000 0.000 0.209 340 A C 1.973 179.574 177.584 0.028 0.000 1.187 340 A CA 0.216 52.268 52.037 0.025 0.000 0.823 340 A CB -0.165 18.851 19.000 0.026 0.000 0.846 340 A HN 0.302 nan 8.150 nan 0.000 0.486 341 R N -0.092 120.428 120.500 0.033 0.000 2.127 341 R HA 0.143 4.483 4.340 0.000 0.000 0.217 341 R C 1.045 177.364 176.300 0.031 0.000 1.074 341 R CA 0.635 56.757 56.100 0.036 0.000 0.991 341 R CB -0.770 29.556 30.300 0.045 0.000 0.895 341 R HN 0.708 nan 8.270 nan 0.000 0.450 342 L N 0.000 121.240 121.223 0.028 0.000 2.949 342 L HA 0.000 4.340 4.340 0.000 0.000 0.249 342 L CA 0.000 54.854 54.840 0.024 0.000 0.813 342 L CB 0.000 42.074 42.059 0.025 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502