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 1due_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSAEEIKKH EEKWNKYYGV NAFNLPKELF SKVDEKDRQK YPYNTIGNVF DATA SEQUENCE VKGQTSATGV LIGKNTVLTN RHIAKFANGD PSKVSFRPSI NTDDNGNTET DATA SEQUENCE PYGEYEVKEI LQEPFGAGVD LALIRLKPDQ NGVSLGDKIS PAKIGTSNDL DATA SEQUENCE KDGDKLELIG YPFDHKVNQM HRSEIELTTL SRGLRYYGFT VPGNAGSGIF DATA SEQUENCE NSNGELVGIH SSKVSHLDRE HQINYGVGIG NYVKRIINEK NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.065 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 V N 1.487 121.353 119.914 -0.081 0.000 2.581 2 V HA 0.464 4.606 4.120 0.036 0.000 0.303 2 V C 0.759 176.812 176.094 -0.068 0.000 1.041 2 V CA -0.953 61.297 62.300 -0.084 0.000 0.907 2 V CB 1.818 33.565 31.823 -0.127 0.000 0.994 2 V HN 0.737 nan 8.190 nan 0.000 0.442 3 S N 2.769 118.440 115.700 -0.050 0.000 2.559 3 S HA 0.190 4.682 4.470 0.036 0.000 0.282 3 S C 1.310 175.886 174.600 -0.040 0.000 1.336 3 S CA 0.178 58.357 58.200 -0.035 0.000 1.037 3 S CB 0.817 64.004 63.200 -0.021 0.000 0.853 3 S HN 1.366 nan 8.310 nan 0.000 0.523 4 A N 1.266 124.070 122.820 -0.026 0.000 2.172 4 A HA -0.022 4.319 4.320 0.036 0.000 0.216 4 A C 2.007 179.584 177.584 -0.013 0.000 1.154 4 A CA 1.067 53.090 52.037 -0.022 0.000 0.701 4 A CB -0.665 18.331 19.000 -0.007 0.000 0.789 4 A HN 0.942 nan 8.150 nan 0.000 0.465 5 E N -0.207 119.989 120.200 -0.007 0.000 2.158 5 E HA -0.125 4.247 4.350 0.036 0.000 0.191 5 E C 1.589 178.197 176.600 0.012 0.000 0.982 5 E CA 0.781 57.185 56.400 0.007 0.000 0.823 5 E CB -0.082 29.623 29.700 0.009 0.000 0.766 5 E HN 0.531 nan 8.360 nan 0.000 0.468 6 E N 0.981 121.179 120.200 -0.004 0.000 2.051 6 E HA -0.169 4.203 4.350 0.036 0.000 0.192 6 E C 2.146 178.751 176.600 0.009 0.000 0.991 6 E CA 0.814 57.217 56.400 0.005 0.000 0.799 6 E CB -0.276 29.402 29.700 -0.037 0.000 0.748 6 E HN 0.203 nan 8.360 nan 0.000 0.449 7 I N 1.463 121.991 120.570 -0.069 0.000 2.208 7 I HA -0.252 3.940 4.170 0.036 0.000 0.245 7 I C 2.324 178.442 176.117 0.001 0.000 1.097 7 I CA 1.199 62.412 61.300 -0.146 0.000 1.363 7 I CB -0.479 37.375 38.000 -0.243 0.000 1.051 7 I HN -0.020 nan 8.210 nan 0.000 0.413 8 K N 1.013 121.431 120.400 0.029 0.000 2.026 8 K HA -0.138 4.204 4.320 0.036 0.000 0.208 8 K C 2.016 178.670 176.600 0.091 0.000 1.048 8 K CA 1.657 57.983 56.287 0.065 0.000 0.929 8 K CB -0.151 32.377 32.500 0.046 0.000 0.713 8 K HN 0.195 nan 8.250 nan 0.000 0.439 9 K N -1.346 119.108 120.400 0.090 0.000 2.155 9 K HA -0.140 4.202 4.320 0.036 0.000 0.203 9 K C 2.132 178.825 176.600 0.154 0.000 1.052 9 K CA 1.290 57.636 56.287 0.098 0.000 0.948 9 K CB -0.243 32.305 32.500 0.081 0.000 0.728 9 K HN 0.303 nan 8.250 nan 0.000 0.448 10 H N 1.744 120.888 119.070 0.125 0.000 2.293 10 H HA -0.068 4.510 4.556 0.036 0.000 0.300 10 H C 1.472 176.994 175.328 0.325 0.000 1.082 10 H CA 1.891 58.092 56.048 0.255 0.000 1.308 10 H CB 0.122 29.992 29.762 0.181 0.000 1.375 10 H HN 0.180 nan 8.280 nan 0.000 0.495 11 E N -0.330 119.992 120.200 0.204 0.000 2.209 11 E HA -0.205 4.167 4.350 0.036 0.000 0.196 11 E C 1.995 178.711 176.600 0.193 0.000 0.993 11 E CA 1.084 57.618 56.400 0.224 0.000 0.819 11 E CB 0.055 29.907 29.700 0.253 0.000 0.745 11 E HN 0.538 nan 8.360 nan 0.000 0.477 12 E N 1.189 121.469 120.200 0.135 0.000 2.006 12 E HA -0.148 4.224 4.350 0.036 0.000 0.192 12 E C 1.761 178.411 176.600 0.082 0.000 0.993 12 E CA 1.295 57.748 56.400 0.089 0.000 0.808 12 E CB 0.124 29.856 29.700 0.052 0.000 0.764 12 E HN 0.047 nan 8.360 nan 0.000 0.449 13 K N -0.234 120.190 120.400 0.039 0.000 1.987 13 K HA -0.206 4.136 4.320 0.036 0.000 0.216 13 K C 2.120 178.907 176.600 0.312 0.000 1.051 13 K CA 1.566 57.857 56.287 0.007 0.000 0.942 13 K CB -0.688 31.538 32.500 -0.457 0.000 0.722 13 K HN 0.343 nan 8.250 nan 0.000 0.444 14 W N 2.318 123.732 121.300 0.191 0.000 2.290 14 W HA -0.352 4.328 4.660 0.034 0.000 0.311 14 W C 1.770 178.531 176.519 0.405 0.000 1.238 14 W CA 1.980 59.544 57.345 0.366 0.000 1.255 14 W CB -0.392 29.108 29.460 0.067 0.000 1.145 14 W HN 0.250 nan 8.180 nan 0.000 0.506 15 N N 1.007 119.912 118.700 0.342 0.000 2.289 15 N HA -0.225 4.537 4.740 0.036 0.000 0.184 15 N C 1.870 177.392 175.510 0.021 0.000 1.016 15 N CA 2.249 55.407 53.050 0.180 0.000 0.872 15 N CB -0.451 38.127 38.487 0.151 0.000 0.973 15 N HN 0.303 nan 8.380 nan 0.000 0.433 16 K N -1.465 118.900 120.400 -0.060 0.000 2.515 16 K HA -0.118 4.224 4.320 0.036 0.000 0.196 16 K C 0.562 176.856 176.600 -0.510 0.000 1.038 16 K CA 1.089 57.203 56.287 -0.288 0.000 0.967 16 K CB -0.156 32.113 32.500 -0.385 0.000 0.780 16 K HN 0.339 nan 8.250 nan 0.000 0.483 17 Y N -1.310 118.811 120.300 -0.297 0.000 2.581 17 Y HA 0.161 4.734 4.550 0.038 0.000 0.271 17 Y C 0.775 176.163 175.900 -0.853 0.000 1.100 17 Y CA -0.108 57.631 58.100 -0.601 0.000 1.281 17 Y CB 0.516 38.509 38.460 -0.777 0.000 1.237 17 Y HN -0.046 nan 8.280 nan 0.000 0.514 18 Y N -1.449 118.770 120.300 -0.135 0.000 2.500 18 Y HA 0.371 4.942 4.550 0.035 0.000 0.246 18 Y C 1.971 177.835 175.900 -0.059 0.000 1.146 18 Y CA -0.084 57.943 58.100 -0.121 0.000 1.230 18 Y CB 0.237 38.570 38.460 -0.211 0.000 1.214 18 Y HN 0.043 nan 8.280 nan 0.000 0.526 19 G N -0.221 108.597 108.800 0.028 0.000 2.411 19 G HA2 0.008 3.990 3.960 0.036 0.000 0.213 19 G HA3 0.008 3.990 3.960 0.036 0.000 0.213 19 G C 0.516 175.410 174.900 -0.010 0.000 1.166 19 G CA 0.548 45.669 45.100 0.034 0.000 0.802 19 G HN 0.107 nan 8.290 nan 0.000 0.533 20 V N 0.350 120.218 119.914 -0.077 0.000 2.973 20 V HA 0.500 4.642 4.120 0.036 0.000 0.314 20 V C 0.009 176.037 176.094 -0.110 0.000 1.066 20 V CA -1.127 61.123 62.300 -0.084 0.000 1.021 20 V CB 1.551 33.307 31.823 -0.112 0.000 1.076 20 V HN 0.325 nan 8.190 nan 0.000 0.462 21 N N 3.177 121.840 118.700 -0.062 0.000 2.454 21 N HA 0.228 4.990 4.740 0.036 0.000 0.254 21 N C 0.962 176.376 175.510 -0.161 0.000 1.228 21 N CA 0.838 53.867 53.050 -0.035 0.000 0.900 21 N CB 1.437 39.968 38.487 0.073 0.000 1.089 21 N HN 0.841 nan 8.380 nan 0.000 0.449 22 A N 3.376 126.028 122.820 -0.280 0.000 1.927 22 A HA -0.187 4.155 4.320 0.036 0.000 0.220 22 A C 1.737 179.064 177.584 -0.427 0.000 1.185 22 A CA 1.466 53.083 52.037 -0.702 0.000 0.639 22 A CB -1.002 17.498 19.000 -0.833 0.000 0.820 22 A HN 0.772 nan 8.150 nan 0.000 0.451 23 F N -0.087 119.866 119.950 0.004 0.000 2.293 23 F HA -0.076 4.474 4.527 0.038 0.000 0.300 23 F C 1.288 177.093 175.800 0.007 0.000 1.086 23 F CA 1.316 59.366 58.000 0.084 0.000 1.375 23 F CB -0.352 38.702 39.000 0.090 0.000 1.045 23 F HN 0.197 nan 8.300 nan 0.000 0.516 24 N N 0.190 118.950 118.700 0.100 0.000 2.327 24 N HA 0.126 4.888 4.740 0.036 0.000 0.231 24 N C -0.529 174.946 175.510 -0.058 0.000 1.130 24 N CA -0.000 53.066 53.050 0.027 0.000 0.845 24 N CB 0.080 38.576 38.487 0.015 0.000 1.073 24 N HN -0.001 nan 8.380 nan 0.000 0.496 25 L N 1.757 122.923 121.223 -0.095 0.000 2.334 25 L HA 0.431 4.793 4.340 0.036 0.000 0.277 25 L C -1.913 174.920 176.870 -0.062 0.000 1.075 25 L CA -2.379 52.371 54.840 -0.151 0.000 0.804 25 L CB 0.319 42.218 42.059 -0.267 0.000 1.174 25 L HN 0.106 nan 8.230 nan 0.000 0.438 26 P HA 0.067 nan 4.420 nan 0.000 0.267 26 P C -0.164 177.130 177.300 -0.010 0.000 1.205 26 P CA -0.211 62.862 63.100 -0.045 0.000 0.765 26 P CB 0.587 32.245 31.700 -0.069 0.000 0.828 27 K N 2.003 122.398 120.400 -0.009 0.000 2.127 27 K HA -0.214 4.128 4.320 0.036 0.000 0.208 27 K C 1.788 178.387 176.600 -0.001 0.000 1.047 27 K CA 1.717 57.997 56.287 -0.012 0.000 0.927 27 K CB -0.154 32.332 32.500 -0.024 0.000 0.716 27 K HN 0.542 nan 8.250 nan 0.000 0.450 28 E N 1.039 121.241 120.200 0.003 0.000 2.204 28 E HA -0.164 4.208 4.350 0.036 0.000 0.194 28 E C 1.917 178.549 176.600 0.054 0.000 0.989 28 E CA 1.051 57.462 56.400 0.018 0.000 0.824 28 E CB -0.275 29.430 29.700 0.008 0.000 0.756 28 E HN 0.409 nan 8.360 nan 0.000 0.477 29 L N -1.275 119.989 121.223 0.068 0.000 2.298 29 L HA 0.241 4.603 4.340 0.036 0.000 0.209 29 L C 0.478 177.506 176.870 0.263 0.000 1.084 29 L CA 0.211 55.138 54.840 0.145 0.000 0.816 29 L CB 0.276 42.380 42.059 0.075 0.000 0.967 29 L HN -0.037 nan 8.230 nan 0.000 0.460 30 F N 0.885 120.837 119.950 0.004 0.000 2.607 30 F HA 0.492 5.039 4.527 0.034 0.000 0.322 30 F C -0.685 175.128 175.800 0.022 0.000 1.176 30 F CA -0.928 57.084 58.000 0.021 0.000 0.977 30 F CB 1.659 40.620 39.000 -0.064 0.000 1.242 30 F HN -0.103 nan 8.300 nan 0.000 0.465 31 S N 4.549 119.983 115.700 -0.444 0.000 2.547 31 S HA 0.448 4.940 4.470 0.036 0.000 0.270 31 S C -1.450 172.861 174.600 -0.483 0.000 1.150 31 S CA -1.230 56.741 58.200 -0.382 0.000 0.850 31 S CB 1.898 64.983 63.200 -0.191 0.000 1.118 31 S HN 0.867 nan 8.310 nan 0.000 0.461 32 K N 1.339 121.403 120.400 -0.560 0.000 2.326 32 K HA 0.453 4.795 4.320 0.036 0.000 0.275 32 K C -0.800 175.495 176.600 -0.509 0.000 1.018 32 K CA -0.564 55.200 56.287 -0.872 0.000 0.962 32 K CB 0.550 32.614 32.500 -0.726 0.000 0.953 32 K HN 0.554 nan 8.250 nan 0.000 0.475 33 V N 5.146 124.765 119.914 -0.492 0.000 2.408 33 V HA 0.015 4.157 4.120 0.036 0.000 0.267 33 V C -0.108 175.777 176.094 -0.349 0.000 1.047 33 V CA -0.690 61.349 62.300 -0.435 0.000 0.937 33 V CB 0.533 32.072 31.823 -0.474 0.000 0.999 33 V HN 0.973 nan 8.190 nan 0.000 0.472 34 D N 3.004 123.222 120.400 -0.303 0.000 2.360 34 D HA 0.057 4.719 4.640 0.036 0.000 0.242 34 D C 1.002 177.189 176.300 -0.188 0.000 1.184 34 D CA -0.432 53.440 54.000 -0.214 0.000 0.930 34 D CB 0.750 41.447 40.800 -0.172 0.000 1.161 34 D HN 0.557 nan 8.370 nan 0.000 0.447 35 E N -0.054 120.068 120.200 -0.130 0.000 2.114 35 E HA -0.293 4.079 4.350 0.036 0.000 0.199 35 E C 1.566 178.111 176.600 -0.093 0.000 1.008 35 E CA 1.366 57.707 56.400 -0.098 0.000 0.810 35 E CB -0.106 29.550 29.700 -0.074 0.000 0.739 35 E HN 0.328 nan 8.360 nan 0.000 0.456 36 K N 0.912 121.253 120.400 -0.099 0.000 2.002 36 K HA -0.128 4.214 4.320 0.036 0.000 0.209 36 K C 1.706 178.249 176.600 -0.094 0.000 1.048 36 K CA 1.462 57.702 56.287 -0.080 0.000 0.930 36 K CB -0.212 32.242 32.500 -0.075 0.000 0.714 36 K HN 0.062 nan 8.250 nan 0.000 0.438 37 D N -0.519 119.771 120.400 -0.183 0.000 2.269 37 D HA -0.080 4.582 4.640 0.036 0.000 0.208 37 D C 1.798 177.954 176.300 -0.240 0.000 0.963 37 D CA 0.597 54.432 54.000 -0.274 0.000 0.864 37 D CB 0.035 40.473 40.800 -0.603 0.000 0.936 37 D HN 0.097 nan 8.370 nan 0.000 0.505 38 R N 0.394 120.780 120.500 -0.189 0.000 2.189 38 R HA -0.027 4.335 4.340 0.036 0.000 0.223 38 R C 1.767 178.108 176.300 0.068 0.000 1.092 38 R CA 0.829 56.892 56.100 -0.062 0.000 0.989 38 R CB 0.175 30.435 30.300 -0.067 0.000 0.876 38 R HN 0.228 nan 8.270 nan 0.000 0.457 39 Q N -0.552 119.282 119.800 0.057 0.000 2.360 39 Q HA 0.065 4.427 4.340 0.036 0.000 0.202 39 Q C -0.277 175.807 176.000 0.138 0.000 0.915 39 Q CA 0.497 56.370 55.803 0.117 0.000 0.943 39 Q CB 0.690 29.469 28.738 0.068 0.000 1.064 39 Q HN 0.110 nan 8.270 nan 0.000 0.511 40 K N 0.120 120.602 120.400 0.138 0.000 2.166 40 K HA 0.235 4.577 4.320 0.036 0.000 0.245 40 K C -1.051 175.661 176.600 0.186 0.000 0.967 40 K CA -0.939 55.447 56.287 0.166 0.000 0.863 40 K CB 1.245 33.838 32.500 0.155 0.000 1.107 40 K HN -0.112 nan 8.250 nan 0.000 0.436 41 Y N 3.201 123.520 120.300 0.032 0.000 2.346 41 Y HA 0.086 4.653 4.550 0.029 0.000 0.330 41 Y C -1.573 174.215 175.900 -0.187 0.000 1.178 41 Y CA -1.390 56.672 58.100 -0.064 0.000 1.331 41 Y CB 0.839 39.267 38.460 -0.052 0.000 1.253 41 Y HN 0.448 nan 8.280 nan 0.000 0.529 42 P HA -0.018 nan 4.420 nan 0.000 0.261 42 P C 0.453 177.187 177.300 -0.942 0.000 1.268 42 P CA 0.680 62.766 63.100 -1.690 0.000 0.833 42 P CB 0.089 30.500 31.700 -2.148 0.000 1.231 43 Y N 2.864 122.883 120.300 -0.468 0.000 2.207 43 Y HA -0.223 4.351 4.550 0.040 0.000 0.287 43 Y C 2.216 178.039 175.900 -0.129 0.000 1.156 43 Y CA 1.970 59.909 58.100 -0.269 0.000 1.182 43 Y CB -1.682 36.667 38.460 -0.184 0.000 0.979 43 Y HN 0.154 nan 8.280 nan 0.000 0.521 44 N N -0.456 118.281 118.700 0.062 0.000 2.571 44 N HA -0.108 4.654 4.740 0.036 0.000 0.189 44 N C 1.134 176.669 175.510 0.041 0.000 1.154 44 N CA 1.366 54.476 53.050 0.099 0.000 0.907 44 N CB -1.274 37.290 38.487 0.127 0.000 0.977 44 N HN 0.451 nan 8.380 nan 0.000 0.449 45 T N -2.861 111.689 114.554 -0.006 0.000 3.100 45 T HA 0.222 4.594 4.350 0.036 0.000 0.253 45 T C 0.655 175.459 174.700 0.173 0.000 1.118 45 T CA -0.297 61.840 62.100 0.062 0.000 1.058 45 T CB -0.093 68.802 68.868 0.046 0.000 0.953 45 T HN -0.011 nan 8.240 nan 0.000 0.515 46 I N 2.333 123.005 120.570 0.170 0.000 2.428 46 I HA 0.652 4.844 4.170 0.036 0.000 0.289 46 I C 0.927 177.244 176.117 0.332 0.000 1.019 46 I CA -0.531 60.935 61.300 0.276 0.000 1.351 46 I CB 0.648 38.776 38.000 0.212 0.000 1.412 46 I HN 0.355 nan 8.210 nan 0.000 0.513 47 G N 5.135 114.162 108.800 0.378 0.000 2.725 47 G HA2 0.256 4.238 3.960 0.036 0.000 0.288 47 G HA3 0.256 4.238 3.960 0.036 0.000 0.288 47 G C -1.274 173.579 174.900 -0.079 0.000 1.399 47 G CA -0.676 44.374 45.100 -0.083 0.000 0.859 47 G HN 0.618 nan 8.290 nan 0.000 0.479 48 N N 0.175 118.561 118.700 -0.523 0.000 2.419 48 N HA 0.320 5.082 4.740 0.036 0.000 0.277 48 N C -0.893 174.608 175.510 -0.015 0.000 1.006 48 N CA -0.302 52.536 53.050 -0.354 0.000 0.923 48 N CB 1.864 39.965 38.487 -0.643 0.000 1.140 48 N HN 0.109 nan 8.380 nan 0.000 0.488 49 V N 5.071 125.108 119.914 0.204 0.000 2.368 49 V HA 0.272 4.414 4.120 0.036 0.000 0.266 49 V C -0.414 175.801 176.094 0.201 0.000 1.045 49 V CA -0.521 61.955 62.300 0.294 0.000 0.899 49 V CB -0.134 31.830 31.823 0.235 0.000 1.006 49 V HN 0.507 nan 8.190 nan 0.000 0.470 50 F N 5.975 125.947 119.950 0.037 0.000 2.426 50 F HA 0.622 5.169 4.527 0.032 0.000 0.348 50 F C -0.156 175.638 175.800 -0.010 0.000 1.124 50 F CA -0.653 57.334 58.000 -0.022 0.000 1.008 50 F CB 1.571 40.556 39.000 -0.024 0.000 1.139 50 F HN 0.238 nan 8.300 nan 0.000 0.452 51 V N 6.671 126.240 119.914 -0.575 0.000 2.293 51 V HA 0.189 4.331 4.120 0.036 0.000 0.275 51 V C -0.600 175.086 176.094 -0.680 0.000 1.021 51 V CA -1.214 60.831 62.300 -0.424 0.000 0.815 51 V CB 0.676 32.349 31.823 -0.249 0.000 1.025 51 V HN 0.706 nan 8.190 nan 0.000 0.448 52 K N 3.633 123.723 120.400 -0.516 0.000 2.476 52 K HA 0.110 4.452 4.320 0.036 0.000 0.273 52 K C 1.023 177.460 176.600 -0.272 0.000 1.056 52 K CA 1.227 57.301 56.287 -0.355 0.000 1.150 52 K CB -0.678 31.792 32.500 -0.050 0.000 0.838 52 K HN 1.250 nan 8.250 nan 0.000 0.486 53 G N 2.127 110.775 108.800 -0.253 0.000 2.321 53 G HA2 -0.280 3.702 3.960 0.036 0.000 0.287 53 G HA3 -0.280 3.702 3.960 0.036 0.000 0.287 53 G C 0.271 175.058 174.900 -0.188 0.000 1.018 53 G CA 0.732 45.740 45.100 -0.154 0.000 0.855 53 G HN 0.685 nan 8.290 nan 0.000 0.507 54 Q N -2.017 117.588 119.800 -0.325 0.000 2.379 54 Q HA 0.293 4.654 4.340 0.036 0.000 0.184 54 Q C 0.901 176.529 176.000 -0.621 0.000 0.663 54 Q CA 1.313 56.892 55.803 -0.373 0.000 0.870 54 Q CB 0.721 29.288 28.738 -0.285 0.000 1.238 54 Q HN 0.592 nan 8.270 nan 0.000 0.475 55 T N -0.656 113.492 114.554 -0.677 0.000 2.749 55 T HA 0.419 4.791 4.350 0.036 0.000 0.310 55 T C -1.857 172.493 174.700 -0.583 0.000 1.496 55 T CA -0.240 61.450 62.100 -0.684 0.000 1.006 55 T CB 1.600 69.959 68.868 -0.849 0.000 1.457 55 T HN 0.004 nan 8.240 nan 0.000 0.497 56 S N 1.135 116.521 115.700 -0.524 0.000 2.746 56 S HA 0.779 5.271 4.470 0.036 0.000 0.273 56 S C -0.281 174.238 174.600 -0.134 0.000 1.172 56 S CA 0.168 58.205 58.200 -0.272 0.000 1.116 56 S CB 0.087 63.106 63.200 -0.302 0.000 1.057 56 S HN 1.054 nan 8.310 nan 0.000 0.483 57 A N 3.478 126.294 122.820 -0.006 0.000 3.120 57 A HA 0.960 5.302 4.320 0.036 0.000 0.213 57 A C -0.115 177.576 177.584 0.178 0.000 1.202 57 A CA -0.643 51.450 52.037 0.093 0.000 0.876 57 A CB 0.678 19.712 19.000 0.057 0.000 1.456 57 A HN 0.607 nan 8.150 nan 0.000 0.530 58 T N -0.758 113.929 114.554 0.222 0.000 2.932 58 T HA 0.715 5.087 4.350 0.036 0.000 0.289 58 T C -0.084 174.778 174.700 0.270 0.000 1.039 58 T CA 0.116 62.397 62.100 0.302 0.000 1.024 58 T CB 1.756 70.825 68.868 0.335 0.000 1.090 58 T HN 1.410 nan 8.240 nan 0.000 0.496 59 G N -0.057 108.961 108.800 0.363 0.000 2.704 59 G HA2 0.592 4.574 3.960 0.036 0.000 0.293 59 G HA3 0.592 4.574 3.960 0.036 0.000 0.293 59 G C -1.833 173.254 174.900 0.311 0.000 1.421 59 G CA -0.534 44.736 45.100 0.285 0.000 0.870 59 G HN 0.691 nan 8.290 nan 0.000 0.492 60 V N 1.208 121.204 119.914 0.135 0.000 2.495 60 V HA 0.462 4.603 4.120 0.036 0.000 0.298 60 V C -0.224 175.890 176.094 0.033 0.000 1.031 60 V CA -0.838 61.547 62.300 0.142 0.000 0.871 60 V CB 1.621 33.493 31.823 0.082 0.000 0.988 60 V HN 0.759 nan 8.190 nan 0.000 0.432 61 L N 6.621 127.894 121.223 0.083 0.000 2.385 61 L HA 0.390 4.752 4.340 0.036 0.000 0.281 61 L C 0.677 177.556 176.870 0.014 0.000 1.106 61 L CA 0.630 55.467 54.840 -0.005 0.000 0.856 61 L CB 0.296 42.385 42.059 0.050 0.000 1.186 61 L HN 0.746 nan 8.230 nan 0.000 0.453 62 I N 1.702 122.259 120.570 -0.021 0.000 4.154 62 I HA 0.614 4.806 4.170 0.036 0.000 0.334 62 I C 0.612 176.727 176.117 -0.003 0.000 1.371 62 I CA -0.021 61.281 61.300 0.004 0.000 1.110 62 I CB 0.207 38.203 38.000 -0.006 0.000 1.085 62 I HN 0.582 nan 8.210 nan 0.000 0.398 63 G N 0.896 109.681 108.800 -0.024 0.000 2.727 63 G HA2 0.261 4.243 3.960 0.036 0.000 0.289 63 G HA3 0.261 4.243 3.960 0.036 0.000 0.289 63 G C -0.161 174.718 174.900 -0.034 0.000 1.418 63 G CA -0.424 44.661 45.100 -0.024 0.000 0.818 63 G HN -0.030 nan 8.290 nan 0.000 0.486 64 K N -0.648 119.736 120.400 -0.027 0.000 2.103 64 K HA -0.039 4.302 4.320 0.036 0.000 0.207 64 K C 0.898 177.473 176.600 -0.041 0.000 1.048 64 K CA 1.874 58.144 56.287 -0.027 0.000 0.930 64 K CB 0.052 32.545 32.500 -0.012 0.000 0.716 64 K HN 0.373 nan 8.250 nan 0.000 0.444 65 N N -0.309 118.365 118.700 -0.044 0.000 2.240 65 N HA 0.062 4.824 4.740 0.036 0.000 0.240 65 N C -1.178 174.285 175.510 -0.078 0.000 1.277 65 N CA 0.036 53.057 53.050 -0.049 0.000 0.873 65 N CB 1.740 40.219 38.487 -0.012 0.000 1.222 65 N HN -0.029 nan 8.380 nan 0.000 0.507 66 T N 0.793 115.291 114.554 -0.093 0.000 2.807 66 T HA 0.459 4.831 4.350 0.036 0.000 0.279 66 T C -0.039 174.559 174.700 -0.169 0.000 0.993 66 T CA -0.342 61.691 62.100 -0.111 0.000 0.970 66 T CB 2.755 71.582 68.868 -0.067 0.000 0.950 66 T HN -0.295 nan 8.240 nan 0.000 0.441 67 V N 3.951 123.724 119.914 -0.235 0.000 2.495 67 V HA 0.518 4.660 4.120 0.036 0.000 0.298 67 V C -0.572 175.422 176.094 -0.167 0.000 1.031 67 V CA -0.900 61.206 62.300 -0.324 0.000 0.871 67 V CB 1.787 33.185 31.823 -0.708 0.000 0.988 67 V HN 0.696 nan 8.190 nan 0.000 0.432 68 L N 5.037 126.197 121.223 -0.104 0.000 2.282 68 L HA 0.819 5.181 4.340 0.036 0.000 0.288 68 L C -0.024 176.827 176.870 -0.031 0.000 1.033 68 L CA 1.068 55.885 54.840 -0.039 0.000 0.807 68 L CB 1.552 43.592 42.059 -0.031 0.000 1.209 68 L HN 0.850 nan 8.230 nan 0.000 0.423 69 T N 2.760 117.305 114.554 -0.015 0.000 2.618 69 T HA 0.479 4.851 4.350 0.036 0.000 0.293 69 T C -0.721 173.968 174.700 -0.018 0.000 1.093 69 T CA -0.719 61.379 62.100 -0.003 0.000 1.061 69 T CB 0.929 69.802 68.868 0.008 0.000 1.498 69 T HN 0.714 nan 8.240 nan 0.000 0.494 70 N N 0.629 119.300 118.700 -0.048 0.000 2.515 70 N HA 0.359 5.121 4.740 0.036 0.000 0.279 70 N C 1.162 176.634 175.510 -0.062 0.000 1.164 70 N CA -0.629 52.379 53.050 -0.070 0.000 0.982 70 N CB 1.066 39.440 38.487 -0.188 0.000 1.170 70 N HN 0.503 nan 8.380 nan 0.000 0.474 71 R N 1.311 121.821 120.500 0.016 0.000 2.092 71 R HA -0.167 4.195 4.340 0.036 0.000 0.231 71 R C 2.001 178.311 176.300 0.016 0.000 1.119 71 R CA 1.363 57.487 56.100 0.039 0.000 0.970 71 R CB -0.281 30.068 30.300 0.082 0.000 0.864 71 R HN 0.793 nan 8.270 nan 0.000 0.440 72 H N -0.263 118.816 119.070 0.014 0.000 2.457 72 H HA -0.066 4.515 4.556 0.042 0.000 0.294 72 H C 1.722 177.069 175.328 0.033 0.000 1.064 72 H CA 1.005 57.034 56.048 -0.031 0.000 1.330 72 H CB 0.015 29.771 29.762 -0.008 0.000 1.395 72 H HN 0.199 nan 8.280 nan 0.000 0.541 73 I N 1.897 122.270 120.570 -0.328 0.000 2.277 73 I HA -0.080 4.112 4.170 0.036 0.000 0.243 73 I C 2.968 179.171 176.117 0.144 0.000 1.094 73 I CA 1.095 62.395 61.300 0.000 0.000 1.393 73 I CB -1.375 36.539 38.000 -0.142 0.000 1.078 73 I HN 0.339 nan 8.210 nan 0.000 0.417 74 A N 0.673 123.508 122.820 0.024 0.000 2.019 74 A HA -0.195 4.147 4.320 0.036 0.000 0.219 74 A C 2.240 179.840 177.584 0.026 0.000 1.164 74 A CA 1.265 53.324 52.037 0.036 0.000 0.644 74 A CB -0.498 18.512 19.000 0.016 0.000 0.805 74 A HN 0.353 nan 8.150 nan 0.000 0.449 75 K N -1.250 119.126 120.400 -0.039 0.000 2.209 75 K HA -0.107 4.235 4.320 0.036 0.000 0.204 75 K C 1.305 177.829 176.600 -0.126 0.000 1.048 75 K CA 1.183 57.403 56.287 -0.113 0.000 0.940 75 K CB -0.338 32.041 32.500 -0.201 0.000 0.729 75 K HN 0.533 nan 8.250 nan 0.000 0.451 76 F N 0.915 120.853 119.950 -0.020 0.000 2.333 76 F HA -0.144 4.402 4.527 0.031 0.000 0.300 76 F C 2.233 178.009 175.800 -0.039 0.000 1.083 76 F CA 0.959 58.939 58.000 -0.033 0.000 1.395 76 F CB -0.280 38.686 39.000 -0.056 0.000 1.056 76 F HN 0.015 nan 8.300 nan 0.000 0.529 77 A N -0.589 122.306 122.820 0.126 0.000 2.218 77 A HA 0.050 4.392 4.320 0.036 0.000 0.209 77 A C 0.748 178.354 177.584 0.036 0.000 1.168 77 A CA 0.301 52.377 52.037 0.065 0.000 0.804 77 A CB -0.745 18.284 19.000 0.049 0.000 0.834 77 A HN 0.405 nan 8.150 nan 0.000 0.482 78 N N -1.576 117.136 118.700 0.021 0.000 2.714 78 N HA -0.199 4.563 4.740 0.036 0.000 0.252 78 N C 0.905 176.418 175.510 0.005 0.000 1.014 78 N CA 1.634 54.687 53.050 0.004 0.000 0.735 78 N CB -1.525 36.967 38.487 0.008 0.000 0.924 78 N HN 1.167 nan 8.380 nan 0.000 0.540 79 G N -0.874 107.930 108.800 0.006 0.000 2.302 79 G HA2 -0.385 3.596 3.960 0.036 0.000 0.263 79 G HA3 -0.385 3.596 3.960 0.036 0.000 0.263 79 G C -0.090 174.817 174.900 0.010 0.000 0.995 79 G CA 0.552 45.655 45.100 0.005 0.000 0.622 79 G HN 0.705 nan 8.290 nan 0.000 0.538 80 D N 1.108 121.517 120.400 0.015 0.000 2.365 80 D HA 0.508 5.170 4.640 0.036 0.000 0.237 80 D C -0.387 175.927 176.300 0.024 0.000 1.190 80 D CA -2.120 51.891 54.000 0.018 0.000 0.867 80 D CB 1.074 41.885 40.800 0.018 0.000 1.050 80 D HN 0.137 nan 8.370 nan 0.000 0.491 81 P HA -0.164 nan 4.420 nan 0.000 0.216 81 P C 1.192 178.518 177.300 0.044 0.000 1.150 81 P CA 1.077 64.197 63.100 0.034 0.000 0.837 81 P CB 0.038 31.757 31.700 0.030 0.000 0.786 82 S N -1.014 114.709 115.700 0.039 0.000 2.537 82 S HA -0.078 4.414 4.470 0.036 0.000 0.240 82 S C 1.560 176.189 174.600 0.048 0.000 0.981 82 S CA 0.797 59.024 58.200 0.044 0.000 0.948 82 S CB -0.817 62.404 63.200 0.036 0.000 0.759 82 S HN 0.142 nan 8.310 nan 0.000 0.531 83 K N 0.759 121.182 120.400 0.039 0.000 2.400 83 K HA 0.270 4.612 4.320 0.036 0.000 0.194 83 K C 0.032 176.649 176.600 0.028 0.000 1.033 83 K CA 0.164 56.467 56.287 0.027 0.000 1.021 83 K CB 0.289 32.798 32.500 0.015 0.000 0.808 83 K HN 0.332 nan 8.250 nan 0.000 0.505 84 V N 0.907 120.855 119.914 0.058 0.000 2.581 84 V HA 0.312 4.453 4.120 0.036 0.000 0.303 84 V C -0.176 176.005 176.094 0.146 0.000 1.041 84 V CA -0.776 61.574 62.300 0.084 0.000 0.907 84 V CB 1.828 33.696 31.823 0.076 0.000 0.994 84 V HN 0.019 nan 8.190 nan 0.000 0.442 85 S N 3.175 119.004 115.700 0.214 0.000 2.541 85 S HA 0.761 5.253 4.470 0.036 0.000 0.280 85 S C -1.609 173.190 174.600 0.332 0.000 1.112 85 S CA -0.413 57.942 58.200 0.258 0.000 0.925 85 S CB 1.349 64.707 63.200 0.263 0.000 1.067 85 S HN 0.540 nan 8.310 nan 0.000 0.479 86 F N 3.669 123.710 119.950 0.151 0.000 2.467 86 F HA 0.660 5.241 4.527 0.089 0.000 0.336 86 F C -0.362 175.527 175.800 0.149 0.000 1.123 86 F CA -0.807 57.270 58.000 0.128 0.000 0.964 86 F CB 1.335 40.398 39.000 0.105 0.000 1.136 86 F HN 0.608 nan 8.300 nan 0.000 0.447 87 R N 6.801 127.022 120.500 -0.465 0.000 2.363 87 R HA 0.339 4.701 4.340 0.036 0.000 0.297 87 R C -2.734 173.219 176.300 -0.578 0.000 1.208 87 R CA -1.904 53.984 56.100 -0.353 0.000 1.121 87 R CB 0.878 31.036 30.300 -0.238 0.000 1.124 87 R HN 0.351 nan 8.270 nan 0.000 0.561 88 P HA -0.018 nan 4.420 nan 0.000 0.276 88 P C -0.424 176.916 177.300 0.065 0.000 1.235 88 P CA 0.158 63.089 63.100 -0.281 0.000 0.772 88 P CB 1.346 32.987 31.700 -0.099 0.000 0.871 89 S N 0.436 116.230 115.700 0.158 0.000 3.473 89 S HA -0.218 4.274 4.470 0.036 0.000 0.339 89 S C 0.727 175.434 174.600 0.177 0.000 1.148 89 S CA 0.400 58.750 58.200 0.250 0.000 0.969 89 S CB -1.991 61.385 63.200 0.294 0.000 0.936 89 S HN 0.659 nan 8.310 nan 0.000 0.530 90 I N 1.491 122.117 120.570 0.094 0.000 2.892 90 I HA 0.160 4.352 4.170 0.036 0.000 0.287 90 I C 0.363 176.558 176.117 0.130 0.000 1.205 90 I CA 0.307 61.618 61.300 0.018 0.000 1.409 90 I CB 0.481 38.400 38.000 -0.135 0.000 1.367 90 I HN 0.396 nan 8.210 nan 0.000 0.597 91 N N 4.009 122.749 118.700 0.066 0.000 2.369 91 N HA 0.303 5.065 4.740 0.036 0.000 0.287 91 N C -1.810 173.721 175.510 0.036 0.000 1.067 91 N CA -0.412 52.688 53.050 0.085 0.000 0.888 91 N CB 2.121 40.637 38.487 0.048 0.000 1.616 91 N HN 0.537 nan 8.380 nan 0.000 0.482 92 T N 2.044 116.627 114.554 0.048 0.000 2.815 92 T HA 0.244 4.616 4.350 0.036 0.000 0.289 92 T C -0.539 174.173 174.700 0.021 0.000 1.000 92 T CA -0.600 61.512 62.100 0.020 0.000 0.958 92 T CB 0.877 69.756 68.868 0.018 0.000 0.944 92 T HN 0.604 nan 8.240 nan 0.000 0.442 93 D N 1.518 121.921 120.400 0.004 0.000 2.414 93 D HA 0.109 4.771 4.640 0.036 0.000 0.251 93 D C 0.698 177.000 176.300 0.002 0.000 1.252 93 D CA -0.597 53.404 54.000 0.001 0.000 0.999 93 D CB 0.633 41.427 40.800 -0.011 0.000 1.093 93 D HN 0.250 nan 8.370 nan 0.000 0.515 94 D N -1.053 119.348 120.400 0.001 0.000 2.392 94 D HA -0.101 4.561 4.640 0.036 0.000 0.228 94 D C 0.229 176.523 176.300 -0.010 0.000 1.003 94 D CA 0.736 54.734 54.000 -0.002 0.000 0.917 94 D CB -0.291 40.508 40.800 -0.002 0.000 0.890 94 D HN 0.465 nan 8.370 nan 0.000 0.532 95 N N -0.696 117.997 118.700 -0.011 0.000 2.214 95 N HA 0.175 4.937 4.740 0.036 0.000 0.214 95 N C 1.032 176.535 175.510 -0.012 0.000 1.132 95 N CA 0.076 53.118 53.050 -0.013 0.000 0.856 95 N CB 1.363 39.841 38.487 -0.015 0.000 1.020 95 N HN 0.065 nan 8.380 nan 0.000 0.509 96 G N 1.542 110.336 108.800 -0.011 0.000 2.176 96 G HA2 -0.306 3.676 3.960 0.036 0.000 0.253 96 G HA3 -0.306 3.676 3.960 0.036 0.000 0.253 96 G C -0.052 174.839 174.900 -0.015 0.000 0.979 96 G CA -0.324 44.770 45.100 -0.012 0.000 0.641 96 G HN 0.500 nan 8.290 nan 0.000 0.530 97 N N 1.129 119.820 118.700 -0.015 0.000 2.420 97 N HA 0.346 5.108 4.740 0.036 0.000 0.262 97 N C -0.665 174.834 175.510 -0.020 0.000 1.144 97 N CA 0.582 53.621 53.050 -0.019 0.000 0.952 97 N CB 0.303 38.779 38.487 -0.020 0.000 1.081 97 N HN 0.117 nan 8.380 nan 0.000 0.480 98 T N 3.239 117.778 114.554 -0.026 0.000 2.797 98 T HA 0.226 4.598 4.350 0.036 0.000 0.279 98 T C -0.582 174.096 174.700 -0.036 0.000 0.991 98 T CA -0.705 61.376 62.100 -0.030 0.000 0.979 98 T CB 1.147 69.989 68.868 -0.043 0.000 0.943 98 T HN 0.581 nan 8.240 nan 0.000 0.444 99 E N 0.821 121.000 120.200 -0.035 0.000 2.266 99 E HA 0.599 4.971 4.350 0.036 0.000 0.268 99 E C -1.084 175.488 176.600 -0.046 0.000 0.879 99 E CA -1.112 55.262 56.400 -0.044 0.000 0.762 99 E CB 1.569 31.241 29.700 -0.047 0.000 1.199 99 E HN 0.527 nan 8.360 nan 0.000 0.422 100 T N 0.059 114.580 114.554 -0.054 0.000 3.241 100 T HA 0.276 4.648 4.350 0.036 0.000 0.387 100 T C -1.602 173.055 174.700 -0.072 0.000 1.451 100 T CA -1.631 60.443 62.100 -0.043 0.000 1.363 100 T CB 0.905 69.757 68.868 -0.028 0.000 1.074 100 T HN 0.313 nan 8.240 nan 0.000 0.598 101 P HA -0.197 nan 4.420 nan 0.000 0.218 101 P C 0.199 177.234 177.300 -0.441 0.000 1.150 101 P CA 1.397 64.273 63.100 -0.373 0.000 0.841 101 P CB -0.083 31.267 31.700 -0.583 0.000 0.784 102 Y N -1.015 119.332 120.300 0.078 0.000 2.584 102 Y HA 0.475 5.052 4.550 0.045 0.000 0.254 102 Y C 1.713 177.736 175.900 0.205 0.000 1.177 102 Y CA 0.190 58.378 58.100 0.147 0.000 1.216 102 Y CB 0.117 38.679 38.460 0.169 0.000 1.172 102 Y HN 0.095 nan 8.280 nan 0.000 0.529 103 G N 1.043 109.950 108.800 0.177 0.000 2.725 103 G HA2 -0.252 3.730 3.960 0.036 0.000 0.220 103 G HA3 -0.252 3.730 3.960 0.036 0.000 0.220 103 G C -0.719 174.255 174.900 0.123 0.000 1.357 103 G CA -0.502 44.646 45.100 0.080 0.000 0.866 103 G HN 0.278 nan 8.290 nan 0.000 0.548 104 E N -0.874 119.320 120.200 -0.010 0.000 2.199 104 E HA 0.655 5.027 4.350 0.036 0.000 0.269 104 E C -1.263 175.317 176.600 -0.035 0.000 0.899 104 E CA -0.814 55.620 56.400 0.057 0.000 0.772 104 E CB 1.082 30.781 29.700 -0.003 0.000 1.155 104 E HN 0.458 nan 8.360 nan 0.000 0.408 105 Y N 1.407 121.775 120.300 0.113 0.000 2.377 105 Y HA 0.277 4.856 4.550 0.049 0.000 0.339 105 Y C 0.174 176.157 175.900 0.139 0.000 1.011 105 Y CA -0.759 57.425 58.100 0.141 0.000 1.093 105 Y CB 1.663 40.246 38.460 0.204 0.000 1.201 105 Y HN 0.455 nan 8.280 nan 0.000 0.455 106 E N 1.270 121.586 120.200 0.194 0.000 2.318 106 E HA 0.493 4.865 4.350 0.036 0.000 0.265 106 E C -1.110 175.587 176.600 0.161 0.000 1.069 106 E CA -0.784 55.703 56.400 0.146 0.000 0.893 106 E CB 1.570 31.318 29.700 0.080 0.000 1.076 106 E HN 0.255 nan 8.360 nan 0.000 0.414 107 V N 2.786 122.772 119.914 0.120 0.000 2.472 107 V HA 0.092 4.234 4.120 0.036 0.000 0.290 107 V C 0.969 177.099 176.094 0.061 0.000 1.037 107 V CA -0.292 62.061 62.300 0.087 0.000 0.908 107 V CB 1.335 33.203 31.823 0.073 0.000 0.985 107 V HN 0.740 nan 8.190 nan 0.000 0.454 108 K N 2.980 123.408 120.400 0.047 0.000 2.313 108 K HA 0.324 4.666 4.320 0.036 0.000 0.197 108 K C 0.432 177.044 176.600 0.020 0.000 1.061 108 K CA 0.126 56.433 56.287 0.033 0.000 0.980 108 K CB 1.204 33.723 32.500 0.032 0.000 0.888 108 K HN 0.631 nan 8.250 nan 0.000 0.502 109 E N 0.789 120.996 120.200 0.013 0.000 2.352 109 E HA 0.358 4.730 4.350 0.036 0.000 0.280 109 E C -1.643 174.955 176.600 -0.003 0.000 0.930 109 E CA -0.697 55.705 56.400 0.002 0.000 0.765 109 E CB 1.893 31.590 29.700 -0.006 0.000 1.219 109 E HN 0.179 nan 8.360 nan 0.000 0.434 110 I N 4.523 125.092 120.570 -0.003 0.000 2.389 110 I HA 0.248 4.439 4.170 0.036 0.000 0.288 110 I C -0.927 175.183 176.117 -0.012 0.000 0.999 110 I CA -0.926 60.371 61.300 -0.004 0.000 1.129 110 I CB 1.200 39.203 38.000 0.006 0.000 1.288 110 I HN 0.399 nan 8.210 nan 0.000 0.444 111 L N 6.616 127.827 121.223 -0.019 0.000 2.314 111 L HA 0.247 4.609 4.340 0.036 0.000 0.275 111 L C 1.305 178.171 176.870 -0.007 0.000 1.068 111 L CA 0.310 55.131 54.840 -0.031 0.000 0.894 111 L CB 0.898 42.918 42.059 -0.066 0.000 1.275 111 L HN 0.606 nan 8.230 nan 0.000 0.432 112 Q N 2.550 122.350 119.800 0.001 0.000 2.135 112 Q HA -0.143 4.219 4.340 0.036 0.000 0.204 112 Q C 0.195 176.224 176.000 0.047 0.000 0.981 112 Q CA 1.832 57.646 55.803 0.018 0.000 0.856 112 Q CB 0.445 29.186 28.738 0.006 0.000 0.902 112 Q HN 0.739 nan 8.270 nan 0.000 0.425 113 E N -1.372 118.851 120.200 0.039 0.000 4.090 113 E HA 0.164 4.536 4.350 0.036 0.000 0.235 113 E C -2.316 174.309 176.600 0.041 0.000 1.187 113 E CA -0.961 55.491 56.400 0.086 0.000 1.308 113 E CB 0.867 30.611 29.700 0.072 0.000 1.222 113 E HN 0.230 nan 8.360 nan 0.000 0.414 114 P HA -0.066 nan 4.420 nan 0.000 0.228 114 P C 0.371 177.440 177.300 -0.386 0.000 1.151 114 P CA 0.679 63.591 63.100 -0.313 0.000 0.770 114 P CB -0.118 31.258 31.700 -0.541 0.000 0.786 115 F N -0.218 119.746 119.950 0.022 0.000 2.678 115 F HA 0.493 4.969 4.527 -0.084 0.000 0.305 115 F C 1.404 177.336 175.800 0.221 0.000 1.090 115 F CA 0.476 58.529 58.000 0.088 0.000 1.272 115 F CB 0.099 39.133 39.000 0.056 0.000 1.060 115 F HN -0.015 nan 8.300 nan 0.000 0.576 116 G N 0.115 109.081 108.800 0.277 0.000 2.528 116 G HA2 0.238 4.220 3.960 0.036 0.000 0.681 116 G HA3 0.238 4.220 3.960 0.036 0.000 0.681 116 G C 0.391 175.378 174.900 0.144 0.000 1.340 116 G CA -0.668 44.544 45.100 0.186 0.000 0.855 116 G HN 0.254 nan 8.290 nan 0.000 0.649 117 A N 0.009 122.880 122.820 0.086 0.000 2.070 117 A HA 0.346 4.688 4.320 0.036 0.000 0.220 117 A C 2.425 180.044 177.584 0.060 0.000 1.159 117 A CA 2.556 54.631 52.037 0.062 0.000 0.656 117 A CB -0.290 18.729 19.000 0.031 0.000 0.800 117 A HN 2.236 nan 8.150 nan 0.000 0.453 118 G N -1.276 107.562 108.800 0.064 0.000 3.141 118 G HA2 0.387 4.369 3.960 0.036 0.000 0.218 118 G HA3 0.387 4.369 3.960 0.036 0.000 0.218 118 G C -0.031 174.917 174.900 0.081 0.000 1.170 118 G CA 0.310 45.440 45.100 0.051 0.000 0.769 118 G HN 0.224 nan 8.290 nan 0.000 0.546 119 V N 0.988 120.971 119.914 0.115 0.000 2.378 119 V HA 0.194 4.336 4.120 0.036 0.000 0.288 119 V C -0.593 175.557 176.094 0.093 0.000 1.016 119 V CA -0.938 61.430 62.300 0.113 0.000 0.840 119 V CB 1.725 33.639 31.823 0.153 0.000 0.994 119 V HN 0.112 nan 8.190 nan 0.000 0.431 120 D N 5.220 125.671 120.400 0.085 0.000 2.885 120 D HA 0.262 4.924 4.640 0.036 0.000 0.234 120 D C -0.376 175.938 176.300 0.022 0.000 1.129 120 D CA 0.587 54.643 54.000 0.093 0.000 0.991 120 D CB -0.418 40.480 40.800 0.163 0.000 1.137 120 D HN 0.430 nan 8.370 nan 0.000 0.459 121 L N 0.473 121.696 121.223 0.000 0.000 2.409 121 L HA 0.839 5.201 4.340 0.036 0.000 0.262 121 L C -0.471 176.499 176.870 0.166 0.000 0.992 121 L CA -1.065 53.740 54.840 -0.057 0.000 0.817 121 L CB 2.091 43.853 42.059 -0.494 0.000 1.350 121 L HN 0.057 nan 8.230 nan 0.000 0.411 122 A N 2.414 125.333 122.820 0.165 0.000 2.587 122 A HA 0.869 5.211 4.320 0.036 0.000 0.293 122 A C -1.660 176.014 177.584 0.150 0.000 1.087 122 A CA -0.501 51.645 52.037 0.182 0.000 0.692 122 A CB 1.771 20.817 19.000 0.078 0.000 1.291 122 A HN 0.577 nan 8.150 nan 0.000 0.407 123 L N 1.611 122.889 121.223 0.091 0.000 2.329 123 L HA 0.589 4.950 4.340 0.036 0.000 0.279 123 L C -0.986 175.873 176.870 -0.018 0.000 1.014 123 L CA -0.747 54.111 54.840 0.029 0.000 0.814 123 L CB 1.662 43.718 42.059 -0.005 0.000 1.257 123 L HN 0.481 nan 8.230 nan 0.000 0.424 124 I N 2.964 123.500 120.570 -0.056 0.000 2.418 124 I HA 0.405 4.597 4.170 0.036 0.000 0.287 124 I C -0.168 175.898 176.117 -0.086 0.000 1.008 124 I CA -0.475 60.783 61.300 -0.069 0.000 1.104 124 I CB 1.816 39.755 38.000 -0.101 0.000 1.264 124 I HN 0.590 nan 8.210 nan 0.000 0.438 125 R N 6.096 126.567 120.500 -0.048 0.000 2.294 125 R HA 0.686 5.048 4.340 0.036 0.000 0.319 125 R C -0.740 175.554 176.300 -0.009 0.000 0.984 125 R CA -0.651 55.427 56.100 -0.038 0.000 0.861 125 R CB 1.709 31.994 30.300 -0.024 0.000 1.104 125 R HN 0.465 nan 8.270 nan 0.000 0.451 126 L N 2.523 123.745 121.223 -0.002 0.000 2.360 126 L HA 0.458 4.820 4.340 0.036 0.000 0.271 126 L C 0.312 177.245 176.870 0.105 0.000 1.057 126 L CA -0.888 53.995 54.840 0.071 0.000 0.803 126 L CB 1.084 43.193 42.059 0.084 0.000 1.207 126 L HN 0.359 nan 8.230 nan 0.000 0.445 127 K N 1.603 122.091 120.400 0.148 0.000 2.154 127 K HA 0.379 4.721 4.320 0.036 0.000 0.264 127 K C -2.316 174.407 176.600 0.206 0.000 1.008 127 K CA -1.522 54.842 56.287 0.128 0.000 0.937 127 K CB 0.696 33.253 32.500 0.094 0.000 1.002 127 K HN 0.252 nan 8.250 nan 0.000 0.469 128 P HA -0.005 nan 4.420 nan 0.000 0.275 128 P C -1.085 176.291 177.300 0.126 0.000 1.266 128 P CA -0.459 62.761 63.100 0.199 0.000 0.793 128 P CB 0.349 32.120 31.700 0.119 0.000 1.074 129 D N -1.115 119.340 120.400 0.091 0.000 2.393 129 D HA -0.055 4.607 4.640 0.036 0.000 0.246 129 D C 1.202 177.484 176.300 -0.030 0.000 1.275 129 D CA -0.202 53.743 54.000 -0.091 0.000 0.979 129 D CB -0.235 40.504 40.800 -0.102 0.000 1.101 129 D HN 0.492 nan 8.370 nan 0.000 0.505 130 Q N -0.713 119.056 119.800 -0.051 0.000 2.368 130 Q HA -0.271 4.091 4.340 0.036 0.000 0.210 130 Q C 0.877 176.875 176.000 -0.002 0.000 0.982 130 Q CA 1.543 57.333 55.803 -0.022 0.000 0.884 130 Q CB -0.553 28.169 28.738 -0.028 0.000 0.933 130 Q HN 0.536 nan 8.270 nan 0.000 0.460 131 N N 0.014 118.717 118.700 0.006 0.000 2.336 131 N HA 0.100 4.862 4.740 0.036 0.000 0.189 131 N C 0.430 175.958 175.510 0.029 0.000 1.113 131 N CA 0.764 53.825 53.050 0.018 0.000 0.858 131 N CB 0.411 38.912 38.487 0.024 0.000 0.970 131 N HN 0.473 nan 8.380 nan 0.000 0.471 132 G N -0.415 108.406 108.800 0.035 0.000 2.136 132 G HA2 -0.232 3.750 3.960 0.036 0.000 0.242 132 G HA3 -0.232 3.750 3.960 0.036 0.000 0.242 132 G C -0.363 174.575 174.900 0.064 0.000 0.989 132 G CA 0.375 45.502 45.100 0.046 0.000 0.682 132 G HN 0.187 nan 8.290 nan 0.000 0.522 133 V N 1.324 121.288 119.914 0.084 0.000 2.407 133 V HA 0.579 4.721 4.120 0.036 0.000 0.278 133 V C 0.949 177.144 176.094 0.168 0.000 1.037 133 V CA -0.209 62.154 62.300 0.106 0.000 0.900 133 V CB 1.561 33.449 31.823 0.107 0.000 0.983 133 V HN 0.363 nan 8.190 nan 0.000 0.459 134 S N 3.661 119.438 115.700 0.129 0.000 2.585 134 S HA 0.204 4.696 4.470 0.036 0.000 0.273 134 S C 0.981 175.636 174.600 0.092 0.000 1.339 134 S CA -0.526 57.749 58.200 0.125 0.000 1.028 134 S CB 1.166 64.398 63.200 0.055 0.000 0.906 134 S HN 0.696 nan 8.310 nan 0.000 0.528 135 L N 3.546 124.743 121.223 -0.044 0.000 2.083 135 L HA 0.034 4.396 4.340 0.036 0.000 0.209 135 L C 2.203 178.990 176.870 -0.137 0.000 1.083 135 L CA 2.067 56.757 54.840 -0.250 0.000 0.752 135 L CB -1.310 40.362 42.059 -0.647 0.000 0.899 135 L HN 0.845 nan 8.230 nan 0.000 0.433 136 G N -1.520 107.227 108.800 -0.089 0.000 2.535 136 G HA2 -0.208 3.774 3.960 0.036 0.000 0.218 136 G HA3 -0.208 3.774 3.960 0.036 0.000 0.218 136 G C 1.145 176.029 174.900 -0.026 0.000 1.122 136 G CA 0.758 45.825 45.100 -0.054 0.000 0.769 136 G HN 0.427 nan 8.290 nan 0.000 0.549 137 D N 0.121 120.518 120.400 -0.006 0.000 2.327 137 D HA 0.051 4.713 4.640 0.036 0.000 0.205 137 D C 2.279 178.591 176.300 0.020 0.000 0.989 137 D CA 0.530 54.539 54.000 0.015 0.000 0.873 137 D CB 0.190 41.012 40.800 0.036 0.000 0.955 137 D HN 0.318 nan 8.370 nan 0.000 0.515 138 K N -0.139 120.265 120.400 0.007 0.000 2.166 138 K HA 0.201 4.543 4.320 0.036 0.000 0.201 138 K C 0.733 177.295 176.600 -0.064 0.000 1.052 138 K CA 0.569 56.867 56.287 0.018 0.000 0.969 138 K CB 1.226 33.762 32.500 0.061 0.000 0.761 138 K HN 0.044 nan 8.250 nan 0.000 0.459 139 I N 0.785 121.271 120.570 -0.140 0.000 2.582 139 I HA 0.114 4.306 4.170 0.036 0.000 0.292 139 I C -0.674 175.416 176.117 -0.046 0.000 1.066 139 I CA -0.710 60.504 61.300 -0.142 0.000 1.053 139 I CB 2.349 40.169 38.000 -0.300 0.000 1.241 139 I HN -0.135 nan 8.210 nan 0.000 0.421 140 S N 6.489 122.198 115.700 0.015 0.000 2.531 140 S HA 0.263 4.754 4.470 0.036 0.000 0.279 140 S C -2.239 172.418 174.600 0.095 0.000 1.305 140 S CA -0.842 57.381 58.200 0.038 0.000 1.058 140 S CB 0.416 63.630 63.200 0.024 0.000 0.899 140 S HN 0.321 nan 8.310 nan 0.000 0.493 141 P HA 0.156 nan 4.420 nan 0.000 0.271 141 P C -0.747 176.683 177.300 0.216 0.000 1.233 141 P CA -0.290 62.870 63.100 0.100 0.000 0.789 141 P CB 0.379 32.107 31.700 0.048 0.000 0.951 142 A N 1.816 124.775 122.820 0.232 0.000 2.462 142 A HA 0.109 4.451 4.320 0.036 0.000 0.243 142 A C 0.109 177.855 177.584 0.271 0.000 1.076 142 A CA 0.013 52.265 52.037 0.359 0.000 0.773 142 A CB -0.334 18.829 19.000 0.271 0.000 1.010 142 A HN 0.409 nan 8.150 nan 0.000 0.493 143 K N 2.015 122.621 120.400 0.344 0.000 2.339 143 K HA 0.264 4.606 4.320 0.036 0.000 0.286 143 K C -0.500 176.170 176.600 0.116 0.000 1.050 143 K CA -0.184 56.203 56.287 0.166 0.000 0.956 143 K CB 0.643 33.221 32.500 0.130 0.000 0.990 143 K HN 0.495 nan 8.250 nan 0.000 0.475 144 I N 3.466 124.066 120.570 0.050 0.000 2.337 144 I HA 0.090 4.282 4.170 0.036 0.000 0.291 144 I C 1.096 177.214 176.117 0.002 0.000 1.046 144 I CA 0.248 61.552 61.300 0.006 0.000 1.324 144 I CB 0.314 38.311 38.000 -0.005 0.000 1.409 144 I HN 0.787 nan 8.210 nan 0.000 0.494 145 G N 4.856 113.647 108.800 -0.016 0.000 3.022 145 G HA2 0.473 4.455 3.960 0.036 0.000 0.157 145 G HA3 0.473 4.455 3.960 0.036 0.000 0.157 145 G C -0.439 174.447 174.900 -0.023 0.000 1.468 145 G CA -0.058 45.035 45.100 -0.010 0.000 1.058 145 G HN 0.514 nan 8.290 nan 0.000 0.581 146 T N -2.070 112.470 114.554 -0.024 0.000 2.889 146 T HA 0.430 4.802 4.350 0.036 0.000 0.315 146 T C 0.765 175.449 174.700 -0.027 0.000 1.291 146 T CA 0.315 62.402 62.100 -0.022 0.000 1.028 146 T CB 1.466 70.330 68.868 -0.006 0.000 1.235 146 T HN 0.747 nan 8.240 nan 0.000 0.491 147 S N 2.329 118.013 115.700 -0.028 0.000 2.535 147 S HA 0.081 4.573 4.470 0.036 0.000 0.214 147 S C 1.415 176.011 174.600 -0.007 0.000 0.980 147 S CA -0.166 58.018 58.200 -0.027 0.000 0.907 147 S CB -0.162 63.016 63.200 -0.038 0.000 0.790 147 S HN 0.670 nan 8.310 nan 0.000 0.510 148 N N 3.144 121.844 118.700 0.001 0.000 2.272 148 N HA -0.115 4.647 4.740 0.036 0.000 0.185 148 N C 0.494 176.011 175.510 0.012 0.000 1.014 148 N CA 1.770 54.825 53.050 0.010 0.000 0.870 148 N CB -0.371 38.124 38.487 0.013 0.000 0.975 148 N HN 0.795 nan 8.380 nan 0.000 0.433 149 D N -0.392 120.014 120.400 0.009 0.000 2.349 149 D HA 0.093 4.755 4.640 0.036 0.000 0.214 149 D C 0.591 176.900 176.300 0.015 0.000 1.063 149 D CA -0.119 53.889 54.000 0.013 0.000 0.847 149 D CB -0.106 40.701 40.800 0.012 0.000 0.933 149 D HN 0.123 nan 8.370 nan 0.000 0.513 150 L N 0.878 122.109 121.223 0.013 0.000 2.464 150 L HA 0.301 4.663 4.340 0.036 0.000 0.264 150 L C 0.658 177.546 176.870 0.029 0.000 1.199 150 L CA -0.115 54.736 54.840 0.017 0.000 0.818 150 L CB 0.494 42.558 42.059 0.009 0.000 1.102 150 L HN 0.079 nan 8.230 nan 0.000 0.473 151 K N -0.407 120.016 120.400 0.039 0.000 2.536 151 K HA 0.305 4.647 4.320 0.036 0.000 0.269 151 K C -1.333 175.306 176.600 0.065 0.000 0.965 151 K CA -1.021 55.295 56.287 0.048 0.000 0.860 151 K CB 1.617 34.143 32.500 0.042 0.000 1.423 151 K HN 0.336 nan 8.250 nan 0.000 0.438 152 D N 0.471 120.916 120.400 0.075 0.000 2.583 152 D HA 0.021 4.683 4.640 0.036 0.000 0.232 152 D C 0.979 177.339 176.300 0.100 0.000 1.128 152 D CA 2.943 57.002 54.000 0.099 0.000 0.859 152 D CB 0.490 41.348 40.800 0.096 0.000 1.169 152 D HN 0.822 nan 8.370 nan 0.000 0.481 153 G N 3.633 112.509 108.800 0.126 0.000 2.268 153 G HA2 -0.245 3.737 3.960 0.036 0.000 0.240 153 G HA3 -0.245 3.737 3.960 0.036 0.000 0.240 153 G C 0.244 175.206 174.900 0.102 0.000 1.010 153 G CA 0.234 45.404 45.100 0.116 0.000 0.618 153 G HN 0.625 nan 8.290 nan 0.000 0.516 154 D N 1.732 122.185 120.400 0.088 0.000 2.472 154 D HA 0.393 5.055 4.640 0.036 0.000 0.237 154 D C 0.588 176.933 176.300 0.074 0.000 1.141 154 D CA 0.573 54.614 54.000 0.068 0.000 0.875 154 D CB 0.610 41.440 40.800 0.049 0.000 1.192 154 D HN 0.190 nan 8.370 nan 0.000 0.450 155 K N 2.534 122.971 120.400 0.062 0.000 2.206 155 K HA 0.526 4.868 4.320 0.036 0.000 0.264 155 K C -0.164 176.458 176.600 0.037 0.000 0.967 155 K CA -0.549 55.777 56.287 0.064 0.000 0.844 155 K CB 1.622 34.164 32.500 0.070 0.000 1.099 155 K HN 0.355 nan 8.250 nan 0.000 0.441 156 L N 0.840 122.074 121.223 0.018 0.000 2.277 156 L HA 0.440 4.802 4.340 0.036 0.000 0.254 156 L C -0.134 176.743 176.870 0.012 0.000 1.044 156 L CA -1.085 53.754 54.840 -0.002 0.000 0.842 156 L CB 1.780 43.801 42.059 -0.063 0.000 1.422 156 L HN 0.337 nan 8.230 nan 0.000 0.422 157 E N 2.130 122.350 120.200 0.033 0.000 2.145 157 E HA 0.408 4.780 4.350 0.036 0.000 0.270 157 E C -1.296 175.354 176.600 0.082 0.000 0.906 157 E CA -0.408 56.027 56.400 0.059 0.000 0.761 157 E CB 2.511 32.242 29.700 0.050 0.000 1.116 157 E HN 0.357 nan 8.360 nan 0.000 0.408 158 L N 4.894 126.155 121.223 0.062 0.000 2.287 158 L HA 0.515 4.877 4.340 0.036 0.000 0.287 158 L C -0.959 175.979 176.870 0.114 0.000 1.022 158 L CA -0.464 54.414 54.840 0.063 0.000 0.814 158 L CB 0.506 42.562 42.059 -0.004 0.000 1.217 158 L HN 0.453 nan 8.230 nan 0.000 0.420 159 I N 5.389 126.054 120.570 0.158 0.000 2.389 159 I HA 0.745 4.937 4.170 0.036 0.000 0.288 159 I C 0.340 176.536 176.117 0.132 0.000 0.999 159 I CA -0.384 60.996 61.300 0.133 0.000 1.129 159 I CB 1.603 39.656 38.000 0.088 0.000 1.288 159 I HN 0.757 nan 8.210 nan 0.000 0.444 160 G N 4.298 113.144 108.800 0.078 0.000 2.561 160 G HA2 0.471 4.452 3.960 0.036 0.000 0.310 160 G HA3 0.471 4.452 3.960 0.036 0.000 0.310 160 G C -2.149 172.743 174.900 -0.014 0.000 1.292 160 G CA -0.406 44.756 45.100 0.104 0.000 0.811 160 G HN 0.296 nan 8.290 nan 0.000 0.482 161 Y N 1.791 122.214 120.300 0.205 0.000 2.721 161 Y HA 0.391 4.960 4.550 0.031 0.000 0.328 161 Y C -1.735 174.308 175.900 0.237 0.000 1.003 161 Y CA -1.982 56.256 58.100 0.229 0.000 1.275 161 Y CB 2.234 40.824 38.460 0.217 0.000 1.097 161 Y HN 0.184 nan 8.280 nan 0.000 0.514 162 P HA -0.057 nan 4.420 nan 0.000 0.235 162 P C 1.087 178.561 177.300 0.291 0.000 1.765 162 P CA 0.212 63.455 63.100 0.239 0.000 1.034 162 P CB -0.508 31.296 31.700 0.174 0.000 1.984 163 F N 3.370 123.443 119.950 0.204 0.000 2.063 163 F HA -0.324 4.225 4.527 0.037 0.000 0.297 163 F C 1.096 176.989 175.800 0.154 0.000 1.099 163 F CA 2.308 60.416 58.000 0.180 0.000 1.220 163 F CB -0.716 38.376 39.000 0.153 0.000 0.972 163 F HN 0.099 nan 8.300 nan 0.000 0.487 164 D N -2.045 118.545 120.400 0.317 0.000 2.311 164 D HA -0.181 4.481 4.640 0.036 0.000 0.212 164 D C 1.723 178.099 176.300 0.127 0.000 0.972 164 D CA 1.585 55.705 54.000 0.199 0.000 0.887 164 D CB -0.257 40.692 40.800 0.249 0.000 0.915 164 D HN 0.549 nan 8.370 nan 0.000 0.497 165 H N -0.173 118.909 119.070 0.019 0.000 2.355 165 H HA 0.249 4.827 4.556 0.036 0.000 0.312 165 H C -0.135 175.189 175.328 -0.007 0.000 1.051 165 H CA 0.792 56.844 56.048 0.006 0.000 1.389 165 H CB 0.602 30.368 29.762 0.007 0.000 1.455 165 H HN -0.267 nan 8.280 nan 0.000 0.575 166 K N 0.883 121.223 120.400 -0.100 0.000 2.513 166 K HA 0.290 4.632 4.320 0.036 0.000 0.251 166 K C -1.317 175.253 176.600 -0.050 0.000 0.939 166 K CA -0.836 55.387 56.287 -0.107 0.000 0.793 166 K CB 2.772 35.271 32.500 -0.002 0.000 1.241 166 K HN 0.036 nan 8.250 nan 0.000 0.431 167 V N 3.776 123.605 119.914 -0.141 0.000 2.572 167 V HA 0.022 4.164 4.120 0.036 0.000 0.291 167 V C 0.605 176.754 176.094 0.092 0.000 1.039 167 V CA -0.365 61.856 62.300 -0.130 0.000 1.055 167 V CB 0.033 31.740 31.823 -0.193 0.000 0.969 167 V HN 0.779 nan 8.190 nan 0.000 0.482 168 N N 3.435 122.268 118.700 0.222 0.000 2.716 168 N HA -0.200 4.562 4.740 0.036 0.000 0.250 168 N C -0.079 175.662 175.510 0.385 0.000 1.033 168 N CA 0.939 54.147 53.050 0.264 0.000 0.727 168 N CB -0.787 37.753 38.487 0.089 0.000 0.950 168 N HN 0.879 nan 8.380 nan 0.000 0.541 169 Q N -0.230 119.831 119.800 0.435 0.000 2.339 169 Q HA 0.348 4.710 4.340 0.036 0.000 0.268 169 Q C 0.098 176.205 176.000 0.177 0.000 1.027 169 Q CA -0.330 55.642 55.803 0.282 0.000 0.759 169 Q CB 1.877 30.777 28.738 0.269 0.000 1.244 169 Q HN 0.308 nan 8.270 nan 0.000 0.464 170 M N 3.148 122.620 119.600 -0.213 0.000 2.246 170 M HA 0.091 4.593 4.480 0.036 0.000 0.350 170 M C -1.211 174.904 176.300 -0.309 0.000 1.406 170 M CA 0.685 55.665 55.300 -0.534 0.000 1.089 170 M CB 0.178 32.434 32.600 -0.574 0.000 1.782 170 M HN 0.660 nan 8.290 nan 0.000 0.457 171 H N 2.792 121.709 119.070 -0.255 0.000 2.821 171 H HA 0.568 5.145 4.556 0.035 0.000 0.373 171 H C -1.041 174.211 175.328 -0.127 0.000 1.165 171 H CA -0.827 55.076 56.048 -0.242 0.000 1.154 171 H CB 1.334 30.901 29.762 -0.326 0.000 1.765 171 H HN 0.593 nan 8.280 nan 0.000 0.549 172 R N 0.519 121.007 120.500 -0.020 0.000 2.589 172 R HA 0.848 5.210 4.340 0.036 0.000 0.293 172 R C -1.139 175.241 176.300 0.133 0.000 0.963 172 R CA -0.902 55.242 56.100 0.074 0.000 0.905 172 R CB 1.536 31.888 30.300 0.087 0.000 1.144 172 R HN 0.390 nan 8.270 nan 0.000 0.459 173 S N 0.982 116.796 115.700 0.191 0.000 2.557 173 S HA 0.172 4.664 4.470 0.036 0.000 0.291 173 S C -1.147 173.553 174.600 0.167 0.000 1.116 173 S CA -0.850 57.508 58.200 0.264 0.000 0.992 173 S CB 1.657 65.018 63.200 0.268 0.000 1.028 173 S HN 0.692 nan 8.310 nan 0.000 0.484 174 E N 3.370 123.680 120.200 0.184 0.000 2.289 174 E HA 0.434 4.806 4.350 0.036 0.000 0.278 174 E C -0.657 176.037 176.600 0.156 0.000 1.032 174 E CA -0.475 56.013 56.400 0.147 0.000 0.854 174 E CB 0.476 30.267 29.700 0.153 0.000 1.046 174 E HN 0.676 nan 8.360 nan 0.000 0.409 175 I N 0.597 121.223 120.570 0.092 0.000 2.740 175 I HA 0.549 4.741 4.170 0.036 0.000 0.303 175 I C -0.714 175.482 176.117 0.132 0.000 1.044 175 I CA -0.924 60.434 61.300 0.097 0.000 1.064 175 I CB 2.018 39.986 38.000 -0.054 0.000 1.249 175 I HN 0.451 nan 8.210 nan 0.000 0.433 176 E N 5.593 125.934 120.200 0.234 0.000 2.182 176 E HA 0.442 4.814 4.350 0.036 0.000 0.258 176 E C -1.288 175.500 176.600 0.312 0.000 0.879 176 E CA -0.758 55.796 56.400 0.257 0.000 0.754 176 E CB 1.599 31.483 29.700 0.306 0.000 1.162 176 E HN 0.688 nan 8.360 nan 0.000 0.419 177 L N 3.217 124.570 121.223 0.216 0.000 2.483 177 L HA 0.148 4.510 4.340 0.036 0.000 0.276 177 L C 0.839 177.851 176.870 0.237 0.000 1.213 177 L CA 0.450 55.420 54.840 0.216 0.000 0.843 177 L CB 0.974 43.112 42.059 0.131 0.000 1.107 177 L HN 0.627 nan 8.230 nan 0.000 0.487 178 T N -0.671 114.008 114.554 0.207 0.000 2.572 178 T HA 0.209 4.581 4.350 0.036 0.000 0.244 178 T C -0.125 174.667 174.700 0.152 0.000 0.860 178 T CA -0.009 62.218 62.100 0.211 0.000 1.125 178 T CB 1.117 70.112 68.868 0.212 0.000 1.491 178 T HN 0.731 nan 8.240 nan 0.000 0.532 179 T N 2.597 117.247 114.554 0.159 0.000 2.474 179 T HA 0.012 4.384 4.350 0.036 0.000 0.231 179 T C 1.276 176.039 174.700 0.105 0.000 1.125 179 T CA 0.381 62.557 62.100 0.127 0.000 1.828 179 T CB -1.231 67.722 68.868 0.142 0.000 1.108 179 T HN 0.441 nan 8.240 nan 0.000 0.479 180 L N 2.588 123.864 121.223 0.089 0.000 2.599 180 L HA 0.006 4.368 4.340 0.036 0.000 0.230 180 L C 2.648 179.556 176.870 0.063 0.000 1.141 180 L CA 0.515 55.402 54.840 0.077 0.000 0.877 180 L CB -0.450 41.650 42.059 0.068 0.000 1.009 180 L HN 0.829 nan 8.230 nan 0.000 0.447 181 S N -0.235 115.499 115.700 0.056 0.000 2.428 181 S HA -0.112 4.380 4.470 0.036 0.000 0.230 181 S C 1.810 176.435 174.600 0.041 0.000 1.014 181 S CA 0.401 58.625 58.200 0.041 0.000 0.957 181 S CB -0.137 63.080 63.200 0.029 0.000 0.784 181 S HN 0.461 nan 8.310 nan 0.000 0.499 182 R N 1.425 121.958 120.500 0.055 0.000 2.359 182 R HA 0.467 4.829 4.340 0.036 0.000 0.231 182 R C 0.934 177.294 176.300 0.099 0.000 0.913 182 R CA 0.301 56.433 56.100 0.054 0.000 1.075 182 R CB 0.353 30.678 30.300 0.043 0.000 1.087 182 R HN 0.539 nan 8.270 nan 0.000 0.515 183 G N 0.812 109.678 108.800 0.111 0.000 2.384 183 G HA2 -0.162 3.820 3.960 0.036 0.000 0.668 183 G HA3 -0.162 3.820 3.960 0.036 0.000 0.668 183 G C -1.633 173.338 174.900 0.118 0.000 1.280 183 G CA -1.088 44.104 45.100 0.154 0.000 0.992 183 G HN 0.038 nan 8.290 nan 0.000 0.512 184 L N 1.318 122.570 121.223 0.049 0.000 2.454 184 L HA 0.598 4.960 4.340 0.036 0.000 0.284 184 L C 0.904 177.834 176.870 0.100 0.000 1.139 184 L CA 0.248 55.120 54.840 0.053 0.000 0.911 184 L CB -0.659 41.387 42.059 -0.022 0.000 1.262 184 L HN 0.515 nan 8.230 nan 0.000 0.453 185 R N 4.484 125.059 120.500 0.126 0.000 2.711 185 R HA 0.731 5.093 4.340 0.036 0.000 0.284 185 R C -1.502 174.833 176.300 0.058 0.000 0.968 185 R CA -0.667 55.402 56.100 -0.052 0.000 0.924 185 R CB 1.983 32.211 30.300 -0.120 0.000 1.162 185 R HN 0.568 nan 8.270 nan 0.000 0.465 186 Y N -1.277 118.956 120.300 -0.111 0.000 2.641 186 Y HA 0.394 4.965 4.550 0.034 0.000 0.333 186 Y C -1.609 174.225 175.900 -0.110 0.000 1.174 186 Y CA -1.550 56.508 58.100 -0.070 0.000 1.057 186 Y CB 0.453 38.925 38.460 0.019 0.000 1.322 186 Y HN 0.355 nan 8.280 nan 0.000 0.457 187 Y N 1.150 121.591 120.300 0.236 0.000 2.301 187 Y HA 0.725 5.297 4.550 0.037 0.000 0.325 187 Y C 0.851 176.601 175.900 -0.250 0.000 1.203 187 Y CA 0.614 58.742 58.100 0.047 0.000 1.255 187 Y CB 1.800 40.309 38.460 0.082 0.000 1.232 187 Y HN 1.056 nan 8.280 nan 0.000 0.501 188 G N 1.428 109.820 108.800 -0.680 0.000 2.347 188 G HA2 0.216 4.198 3.960 0.036 0.000 0.303 188 G HA3 0.216 4.198 3.960 0.036 0.000 0.303 188 G C -2.397 172.204 174.900 -0.498 0.000 1.481 188 G CA -1.224 43.483 45.100 -0.654 0.000 0.914 188 G HN 0.372 nan 8.290 nan 0.000 0.638 189 F N 2.384 122.095 119.950 -0.398 0.000 2.411 189 F HA 0.754 5.304 4.527 0.039 0.000 0.355 189 F C 0.663 176.284 175.800 -0.297 0.000 1.117 189 F CA 0.265 57.948 58.000 -0.527 0.000 1.139 189 F CB 1.423 40.000 39.000 -0.704 0.000 1.120 189 F HN 0.833 nan 8.300 nan 0.000 0.493 190 T N 4.051 118.029 114.554 -0.960 0.000 2.868 190 T HA 0.742 5.114 4.350 0.036 0.000 0.306 190 T C -0.901 173.414 174.700 -0.641 0.000 1.224 190 T CA -0.490 61.175 62.100 -0.726 0.000 1.012 190 T CB 1.134 69.736 68.868 -0.443 0.000 1.221 190 T HN 0.842 nan 8.240 nan 0.000 0.499 191 V N -1.762 117.931 119.914 -0.368 0.000 3.155 191 V HA 0.705 4.847 4.120 0.036 0.000 0.313 191 V C -2.292 173.831 176.094 0.049 0.000 1.162 191 V CA -2.667 59.552 62.300 -0.134 0.000 1.048 191 V CB 1.175 32.959 31.823 -0.064 0.000 1.092 191 V HN 0.609 nan 8.190 nan 0.000 0.447 192 P HA -0.087 nan 4.420 nan 0.000 0.217 192 P C 1.566 178.985 177.300 0.198 0.000 1.151 192 P CA 2.342 65.540 63.100 0.164 0.000 0.849 192 P CB -0.063 31.722 31.700 0.141 0.000 0.787 193 G N -1.083 107.841 108.800 0.207 0.000 2.471 193 G HA2 -0.243 3.739 3.960 0.036 0.000 0.219 193 G HA3 -0.243 3.739 3.960 0.036 0.000 0.219 193 G C 1.300 176.348 174.900 0.245 0.000 1.125 193 G CA 0.550 45.790 45.100 0.235 0.000 0.775 193 G HN 0.319 nan 8.290 nan 0.000 0.548 194 N N 0.568 119.396 118.700 0.213 0.000 2.573 194 N HA 0.179 4.941 4.740 0.036 0.000 0.187 194 N C 1.212 176.928 175.510 0.344 0.000 1.107 194 N CA 0.186 53.357 53.050 0.202 0.000 0.918 194 N CB 0.015 38.498 38.487 -0.007 0.000 0.966 194 N HN 0.331 nan 8.380 nan 0.000 0.448 195 A N 0.353 123.390 122.820 0.362 0.000 2.566 195 A HA 0.366 4.708 4.320 0.036 0.000 0.245 195 A C 1.483 179.198 177.584 0.219 0.000 1.056 195 A CA 0.754 52.989 52.037 0.330 0.000 0.757 195 A CB -0.588 18.583 19.000 0.285 0.000 0.979 195 A HN 0.452 nan 8.150 nan 0.000 0.508 196 G N 2.067 110.980 108.800 0.189 0.000 2.175 196 G HA2 -0.188 3.794 3.960 0.036 0.000 0.244 196 G HA3 -0.188 3.794 3.960 0.036 0.000 0.244 196 G C 0.439 175.438 174.900 0.166 0.000 0.982 196 G CA 0.247 45.426 45.100 0.132 0.000 0.641 196 G HN 1.190 nan 8.290 nan 0.000 0.527 197 S N 0.508 116.338 115.700 0.217 0.000 2.572 197 S HA 0.529 5.020 4.470 0.036 0.000 0.279 197 S C 0.979 175.649 174.600 0.118 0.000 1.341 197 S CA 0.263 58.577 58.200 0.191 0.000 1.043 197 S CB 1.431 64.733 63.200 0.171 0.000 0.887 197 S HN 1.275 nan 8.310 nan 0.000 0.516 198 G N 1.321 110.189 108.800 0.113 0.000 2.415 198 G HA2 0.550 4.532 3.960 0.036 0.000 0.269 198 G HA3 0.550 4.532 3.960 0.036 0.000 0.269 198 G C -0.614 174.210 174.900 -0.126 0.000 1.209 198 G CA -0.605 44.444 45.100 -0.085 0.000 0.835 198 G HN 0.670 nan 8.290 nan 0.000 0.534 199 I N 1.457 121.799 120.570 -0.381 0.000 2.382 199 I HA 0.345 4.537 4.170 0.036 0.000 0.286 199 I C -0.909 174.951 176.117 -0.428 0.000 1.002 199 I CA -0.405 60.739 61.300 -0.260 0.000 1.135 199 I CB 1.291 39.136 38.000 -0.259 0.000 1.288 199 I HN 0.209 nan 8.210 nan 0.000 0.448 200 F N 4.375 124.257 119.950 -0.114 0.000 2.538 200 F HA 0.432 4.984 4.527 0.043 0.000 0.325 200 F C 0.408 176.162 175.800 -0.077 0.000 1.066 200 F CA -0.915 57.025 58.000 -0.100 0.000 0.946 200 F CB 1.187 40.099 39.000 -0.146 0.000 1.199 200 F HN 0.461 nan 8.300 nan 0.000 0.473 201 N N -1.099 117.677 118.700 0.128 0.000 2.478 201 N HA 0.209 4.971 4.740 0.036 0.000 0.275 201 N C 0.717 176.276 175.510 0.080 0.000 1.221 201 N CA -0.267 52.825 53.050 0.071 0.000 0.979 201 N CB 0.426 38.937 38.487 0.040 0.000 1.202 201 N HN 0.522 nan 8.380 nan 0.000 0.564 202 S N -1.041 114.691 115.700 0.053 0.000 2.420 202 S HA -0.248 4.244 4.470 0.036 0.000 0.237 202 S C 1.199 175.830 174.600 0.052 0.000 1.023 202 S CA 1.054 59.282 58.200 0.045 0.000 0.991 202 S CB -0.629 62.592 63.200 0.036 0.000 0.792 202 S HN 0.716 nan 8.310 nan 0.000 0.488 203 N N 1.543 120.281 118.700 0.063 0.000 2.461 203 N HA 0.034 4.796 4.740 0.036 0.000 0.188 203 N C 1.199 176.775 175.510 0.111 0.000 1.134 203 N CA 0.820 53.910 53.050 0.067 0.000 0.878 203 N CB -0.271 38.249 38.487 0.055 0.000 0.972 203 N HN 0.708 nan 8.380 nan 0.000 0.456 204 G N 0.830 109.716 108.800 0.144 0.000 2.143 204 G HA2 -0.252 3.730 3.960 0.036 0.000 0.248 204 G HA3 -0.252 3.730 3.960 0.036 0.000 0.248 204 G C -0.397 174.743 174.900 0.400 0.000 0.991 204 G CA 0.129 45.371 45.100 0.237 0.000 0.689 204 G HN 0.509 nan 8.290 nan 0.000 0.522 205 E N -0.680 119.688 120.200 0.279 0.000 2.231 205 E HA 0.555 4.927 4.350 0.036 0.000 0.277 205 E C 0.005 176.664 176.600 0.098 0.000 0.999 205 E CA -1.048 55.483 56.400 0.217 0.000 0.827 205 E CB 1.871 31.630 29.700 0.098 0.000 1.101 205 E HN 0.187 nan 8.360 nan 0.000 0.393 206 L N 4.118 125.298 121.223 -0.072 0.000 2.369 206 L HA 0.037 4.399 4.340 0.036 0.000 0.279 206 L C 0.363 177.072 176.870 -0.268 0.000 1.108 206 L CA 0.267 54.821 54.840 -0.476 0.000 0.852 206 L CB 0.913 42.697 42.059 -0.459 0.000 1.169 206 L HN 0.555 nan 8.230 nan 0.000 0.452 207 V N 2.043 121.790 119.914 -0.278 0.000 3.477 207 V HA 0.779 4.921 4.120 0.036 0.000 0.297 207 V C 0.555 176.540 176.094 -0.181 0.000 1.433 207 V CA 0.507 62.705 62.300 -0.171 0.000 1.052 207 V CB -0.294 31.460 31.823 -0.114 0.000 0.895 207 V HN 0.875 nan 8.190 nan 0.000 0.438 208 G N 0.033 108.688 108.800 -0.242 0.000 2.523 208 G HA2 0.586 4.568 3.960 0.036 0.000 0.291 208 G HA3 0.586 4.568 3.960 0.036 0.000 0.291 208 G C -2.087 172.687 174.900 -0.208 0.000 1.450 208 G CA -0.584 44.394 45.100 -0.204 0.000 0.790 208 G HN 0.048 nan 8.290 nan 0.000 0.496 209 I N 0.973 121.453 120.570 -0.151 0.000 2.533 209 I HA 0.295 4.487 4.170 0.036 0.000 0.290 209 I C -0.126 175.987 176.117 -0.007 0.000 1.056 209 I CA -0.788 60.461 61.300 -0.086 0.000 1.057 209 I CB 1.616 39.554 38.000 -0.104 0.000 1.240 209 I HN 0.769 nan 8.210 nan 0.000 0.423 210 H N 3.892 122.968 119.070 0.010 0.000 2.790 210 H HA 0.158 4.734 4.556 0.034 0.000 0.358 210 H C 0.618 176.001 175.328 0.093 0.000 1.103 210 H CA 0.994 57.107 56.048 0.108 0.000 1.426 210 H CB 1.257 31.114 29.762 0.157 0.000 1.424 210 H HN 0.632 nan 8.280 nan 0.000 0.599 211 S N 2.197 117.527 115.700 -0.617 0.000 3.142 211 S HA 0.314 4.806 4.470 0.036 0.000 0.223 211 S C -0.109 174.293 174.600 -0.329 0.000 0.939 211 S CA 0.556 58.597 58.200 -0.265 0.000 0.826 211 S CB -0.335 62.822 63.200 -0.071 0.000 0.823 211 S HN 0.908 nan 8.310 nan 0.000 0.612 212 S N -0.357 115.082 115.700 -0.435 0.000 2.764 212 S HA 0.456 4.948 4.470 0.036 0.000 0.289 212 S C -2.063 172.506 174.600 -0.051 0.000 1.235 212 S CA -1.002 57.104 58.200 -0.157 0.000 1.081 212 S CB 0.731 63.866 63.200 -0.109 0.000 1.319 212 S HN 0.343 nan 8.310 nan 0.000 0.492 213 K N 0.671 121.064 120.400 -0.011 0.000 2.207 213 K HA 0.794 5.136 4.320 0.036 0.000 0.255 213 K C -0.817 175.728 176.600 -0.092 0.000 0.941 213 K CA -0.670 55.604 56.287 -0.022 0.000 0.825 213 K CB 1.952 34.467 32.500 0.024 0.000 1.119 213 K HN 0.781 nan 8.250 nan 0.000 0.430 214 V N -1.702 118.128 119.914 -0.140 0.000 3.130 214 V HA 0.513 4.655 4.120 0.036 0.000 0.310 214 V C -0.076 175.918 176.094 -0.167 0.000 1.158 214 V CA -1.146 61.047 62.300 -0.177 0.000 1.029 214 V CB 1.609 33.273 31.823 -0.265 0.000 1.057 214 V HN 0.880 nan 8.190 nan 0.000 0.436 215 S N 0.996 116.610 115.700 -0.143 0.000 2.573 215 S HA 0.489 4.981 4.470 0.036 0.000 0.277 215 S C -0.376 174.182 174.600 -0.069 0.000 1.346 215 S CA 0.231 58.364 58.200 -0.113 0.000 1.034 215 S CB -0.018 63.121 63.200 -0.103 0.000 0.879 215 S HN 1.550 nan 8.310 nan 0.000 0.528 216 H N 1.054 119.986 119.070 -0.230 0.000 2.954 216 H HA 0.496 5.075 4.556 0.037 0.000 0.361 216 H C 0.535 175.687 175.328 -0.294 0.000 1.122 216 H CA -0.301 55.573 56.048 -0.290 0.000 1.217 216 H CB 0.485 29.994 29.762 -0.422 0.000 1.776 216 H HN 0.751 nan 8.280 nan 0.000 0.533 217 L N 1.101 121.887 121.223 -0.728 0.000 3.370 217 L HA -0.415 3.947 4.340 0.036 0.000 0.308 217 L C -0.011 176.691 176.870 -0.281 0.000 4.222 217 L CA 2.058 56.575 54.840 -0.537 0.000 1.163 217 L CB -1.461 40.250 42.059 -0.580 0.000 3.373 217 L HN 0.726 nan 8.230 nan 0.000 0.809 218 D N -1.588 118.701 120.400 -0.185 0.000 2.801 218 D HA 0.382 5.044 4.640 0.036 0.000 0.277 218 D C 0.502 176.776 176.300 -0.044 0.000 1.125 218 D CA -0.773 53.179 54.000 -0.079 0.000 1.102 218 D CB 0.408 41.200 40.800 -0.013 0.000 1.400 218 D HN -0.027 nan 8.370 nan 0.000 0.601 219 R N -0.384 120.101 120.500 -0.025 0.000 2.310 219 R HA 0.151 4.513 4.340 0.036 0.000 0.202 219 R C 0.310 176.587 176.300 -0.039 0.000 0.933 219 R CA 0.384 56.460 56.100 -0.040 0.000 1.054 219 R CB -0.084 30.191 30.300 -0.041 0.000 0.985 219 R HN 0.606 nan 8.270 nan 0.000 0.489 220 E N -0.490 119.708 120.200 -0.002 0.000 2.526 220 E HA 0.090 4.462 4.350 0.036 0.000 0.208 220 E C -0.536 175.884 176.600 -0.300 0.000 0.997 220 E CA 0.019 56.354 56.400 -0.109 0.000 0.961 220 E CB 0.490 30.124 29.700 -0.110 0.000 1.030 220 E HN 0.321 nan 8.360 nan 0.000 0.483 221 H N -0.248 118.759 119.070 -0.104 0.000 2.731 221 H HA 0.387 4.964 4.556 0.036 0.000 0.368 221 H C -0.355 174.841 175.328 -0.219 0.000 1.168 221 H CA -0.503 55.465 56.048 -0.134 0.000 1.181 221 H CB 1.266 30.967 29.762 -0.102 0.000 1.743 221 H HN -0.129 nan 8.280 nan 0.000 0.547 222 Q N 0.582 120.220 119.800 -0.271 0.000 2.378 222 Q HA 0.654 5.016 4.340 0.036 0.000 0.276 222 Q C -1.161 174.310 176.000 -0.883 0.000 1.083 222 Q CA -1.054 54.457 55.803 -0.487 0.000 0.856 222 Q CB 3.116 31.581 28.738 -0.456 0.000 1.383 222 Q HN 0.385 nan 8.270 nan 0.000 0.458 223 I N -0.010 120.125 120.570 -0.726 0.000 2.947 223 I HA 0.197 4.389 4.170 0.036 0.000 0.301 223 I C -1.692 174.238 176.117 -0.310 0.000 1.453 223 I CA -0.483 60.382 61.300 -0.725 0.000 0.984 223 I CB 2.394 39.816 38.000 -0.964 0.000 1.333 223 I HN 0.538 nan 8.210 nan 0.000 0.475 224 N N 3.303 121.871 118.700 -0.220 0.000 2.530 224 N HA 0.212 4.974 4.740 0.036 0.000 0.273 224 N C -1.613 173.548 175.510 -0.582 0.000 1.173 224 N CA 0.034 52.888 53.050 -0.326 0.000 0.967 224 N CB 0.965 39.147 38.487 -0.509 0.000 1.109 224 N HN 0.494 nan 8.380 nan 0.000 0.453 225 Y N 0.015 120.019 120.300 -0.493 0.000 2.391 225 Y HA 0.576 5.151 4.550 0.041 0.000 0.341 225 Y C -0.141 175.632 175.900 -0.211 0.000 0.965 225 Y CA -0.676 57.211 58.100 -0.354 0.000 1.067 225 Y CB 1.205 39.523 38.460 -0.235 0.000 1.199 225 Y HN 0.545 nan 8.280 nan 0.000 0.450 226 G N 2.904 111.324 108.800 -0.633 0.000 2.730 226 G HA2 0.584 4.566 3.960 0.036 0.000 0.289 226 G HA3 0.584 4.566 3.960 0.036 0.000 0.289 226 G C -2.072 172.434 174.900 -0.657 0.000 1.341 226 G CA -0.983 43.890 45.100 -0.379 0.000 0.932 226 G HN 0.534 nan 8.290 nan 0.000 0.481 227 V N 0.599 120.291 119.914 -0.370 0.000 2.357 227 V HA 0.631 4.773 4.120 0.036 0.000 0.284 227 V C 0.955 176.928 176.094 -0.201 0.000 1.018 227 V CA -0.389 61.733 62.300 -0.297 0.000 0.841 227 V CB 0.978 32.658 31.823 -0.238 0.000 0.991 227 V HN 0.980 nan 8.190 nan 0.000 0.437 228 G N 4.634 113.343 108.800 -0.152 0.000 2.467 228 G HA2 0.469 4.450 3.960 0.036 0.000 0.257 228 G HA3 0.469 4.450 3.960 0.036 0.000 0.257 228 G C -0.100 174.735 174.900 -0.109 0.000 1.227 228 G CA -0.594 44.438 45.100 -0.113 0.000 0.835 228 G HN 0.551 nan 8.290 nan 0.000 0.556 229 I N 2.907 123.414 120.570 -0.106 0.000 2.243 229 I HA 0.184 4.375 4.170 0.036 0.000 0.297 229 I C 1.258 177.349 176.117 -0.043 0.000 1.161 229 I CA -0.234 61.010 61.300 -0.092 0.000 1.298 229 I CB -0.404 37.538 38.000 -0.097 0.000 1.475 229 I HN 0.429 nan 8.210 nan 0.000 0.561 230 G N 4.506 113.298 108.800 -0.013 0.000 2.532 230 G HA2 0.220 4.202 3.960 0.036 0.000 0.291 230 G HA3 0.220 4.202 3.960 0.036 0.000 0.291 230 G C 0.812 175.741 174.900 0.048 0.000 1.349 230 G CA -0.443 44.671 45.100 0.025 0.000 1.038 230 G HN 0.508 nan 8.290 nan 0.000 0.518 231 N N -1.130 117.612 118.700 0.070 0.000 2.069 231 N HA -0.233 4.529 4.740 0.036 0.000 0.191 231 N C 1.725 177.308 175.510 0.121 0.000 1.031 231 N CA 1.766 54.864 53.050 0.080 0.000 0.852 231 N CB -0.450 38.086 38.487 0.080 0.000 1.018 231 N HN 0.537 nan 8.380 nan 0.000 0.423 232 Y N 1.468 121.790 120.300 0.037 0.000 2.163 232 Y HA -0.092 4.493 4.550 0.058 0.000 0.288 232 Y C 2.075 178.044 175.900 0.115 0.000 1.136 232 Y CA 0.969 59.108 58.100 0.064 0.000 1.147 232 Y CB -0.453 38.044 38.460 0.063 0.000 0.987 232 Y HN -0.114 nan 8.280 nan 0.000 0.509 233 V N 1.053 120.967 119.914 0.000 0.000 2.343 233 V HA -0.304 3.837 4.120 0.036 0.000 0.247 233 V C 2.272 178.380 176.094 0.023 0.000 1.051 233 V CA 2.284 64.565 62.300 -0.032 0.000 1.036 233 V CB -0.604 31.147 31.823 -0.120 0.000 0.654 233 V HN 0.344 nan 8.190 nan 0.000 0.451 234 K N 0.007 120.407 120.400 -0.000 0.000 2.057 234 K HA -0.223 4.119 4.320 0.036 0.000 0.207 234 K C 2.360 178.954 176.600 -0.011 0.000 1.049 234 K CA 1.618 57.906 56.287 0.003 0.000 0.931 234 K CB -0.316 32.185 32.500 0.001 0.000 0.714 234 K HN 0.363 nan 8.250 nan 0.000 0.440 235 R N 1.245 121.725 120.500 -0.033 0.000 2.080 235 R HA -0.158 4.204 4.340 0.036 0.000 0.236 235 R C 2.155 178.399 176.300 -0.093 0.000 1.137 235 R CA 1.499 57.569 56.100 -0.051 0.000 0.943 235 R CB -0.139 30.138 30.300 -0.039 0.000 0.846 235 R HN 0.071 nan 8.270 nan 0.000 0.431 236 I N 1.059 121.532 120.570 -0.163 0.000 2.286 236 I HA -0.247 3.945 4.170 0.036 0.000 0.248 236 I C 2.461 178.483 176.117 -0.157 0.000 1.115 236 I CA 1.223 62.379 61.300 -0.240 0.000 1.392 236 I CB -0.893 36.827 38.000 -0.468 0.000 1.065 236 I HN 0.292 nan 8.210 nan 0.000 0.418 237 I N 1.097 121.662 120.570 -0.008 0.000 2.142 237 I HA -0.311 3.881 4.170 0.036 0.000 0.240 237 I C 2.230 178.332 176.117 -0.024 0.000 1.078 237 I CA 1.274 62.587 61.300 0.023 0.000 1.343 237 I CB -0.472 37.575 38.000 0.078 0.000 1.046 237 I HN 0.256 nan 8.210 nan 0.000 0.405 238 N N 0.554 119.239 118.700 -0.024 0.000 2.205 238 N HA -0.242 4.520 4.740 0.036 0.000 0.186 238 N C 1.718 177.204 175.510 -0.040 0.000 1.015 238 N CA 1.249 54.283 53.050 -0.026 0.000 0.862 238 N CB -0.327 38.148 38.487 -0.020 0.000 0.986 238 N HN 0.498 nan 8.380 nan 0.000 0.429 239 E N 0.873 121.037 120.200 -0.061 0.000 2.072 239 E HA -0.054 4.318 4.350 0.036 0.000 0.190 239 E C 0.846 177.400 176.600 -0.076 0.000 0.982 239 E CA 0.892 57.251 56.400 -0.069 0.000 0.803 239 E CB 0.213 29.859 29.700 -0.089 0.000 0.755 239 E HN 0.256 nan 8.360 nan 0.000 0.453 240 K N 0.321 120.662 120.400 -0.099 0.000 2.358 240 K HA 0.094 4.436 4.320 0.036 0.000 0.200 240 K C 0.401 176.958 176.600 -0.070 0.000 1.030 240 K CA -0.400 55.829 56.287 -0.098 0.000 1.097 240 K CB 0.279 32.689 32.500 -0.150 0.000 0.862 240 K HN -0.030 nan 8.250 nan 0.000 0.534 241 N N 3.229 121.897 118.700 -0.053 0.000 2.453 241 N HA -0.039 4.723 4.740 0.036 0.000 0.253 241 N C -0.459 175.031 175.510 -0.033 0.000 1.252 241 N CA 0.601 53.630 53.050 -0.037 0.000 0.917 241 N CB 0.535 39.008 38.487 -0.023 0.000 1.117 241 N HN 0.306 nan 8.380 nan 0.000 0.442 242 E N 0.000 120.181 120.200 -0.031 0.000 2.725 242 E HA 0.000 4.372 4.350 0.036 0.000 0.291 242 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 242 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440