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 1m5w_1_D DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 E N 0.995 121.196 120.200 0.001 0.000 2.376 3 E HA 0.440 4.790 4.350 0.000 0.000 0.266 3 E C -0.619 175.936 176.600 -0.075 0.000 1.009 3 E CA 0.269 56.652 56.400 -0.027 0.000 0.902 3 E CB 0.402 30.091 29.700 -0.018 0.000 0.972 3 E HN 0.419 nan 8.360 nan 0.000 0.439 4 L N 6.269 127.442 121.223 -0.083 0.000 2.325 4 L HA 0.411 4.752 4.340 0.000 0.000 0.281 4 L C -0.925 175.864 176.870 -0.135 0.000 1.004 4 L CA -0.775 53.998 54.840 -0.110 0.000 0.823 4 L CB 0.658 42.678 42.059 -0.066 0.000 1.236 4 L HN 0.595 nan 8.230 nan 0.000 0.415 5 L N 4.310 125.412 121.223 -0.202 0.000 2.358 5 L HA 0.532 4.872 4.340 0.000 0.000 0.268 5 L C -0.815 175.977 176.870 -0.129 0.000 1.032 5 L CA -0.921 53.814 54.840 -0.174 0.000 0.805 5 L CB 2.012 43.925 42.059 -0.242 0.000 1.253 5 L HN 0.433 nan 8.230 nan 0.000 0.452 6 L N 0.743 121.903 121.223 -0.104 0.000 2.349 6 L HA 0.711 5.051 4.340 0.000 0.000 0.278 6 L C -0.282 176.534 176.870 -0.090 0.000 0.996 6 L CA 0.070 54.857 54.840 -0.088 0.000 0.825 6 L CB 1.622 43.639 42.059 -0.070 0.000 1.243 6 L HN 0.506 nan 8.230 nan 0.000 0.412 7 G N 4.842 113.585 108.800 -0.094 0.000 2.384 7 G HA2 0.548 4.508 3.960 0.000 0.000 0.316 7 G HA3 0.548 4.508 3.960 0.000 0.000 0.316 7 G C -1.143 173.711 174.900 -0.077 0.000 1.160 7 G CA -0.435 44.607 45.100 -0.096 0.000 0.936 7 G HN 0.478 nan 8.290 nan 0.000 0.455 8 V N 3.760 123.634 119.914 -0.067 0.000 2.406 8 V HA 0.194 4.315 4.120 0.000 0.000 0.272 8 V C 0.147 176.205 176.094 -0.060 0.000 1.043 8 V CA -1.111 61.155 62.300 -0.057 0.000 0.915 8 V CB 1.246 33.044 31.823 -0.042 0.000 0.988 8 V HN 0.738 nan 8.190 nan 0.000 0.466 9 N N 4.879 123.541 118.700 -0.063 0.000 2.414 9 N HA 0.204 4.944 4.740 0.000 0.000 0.256 9 N C 0.191 175.651 175.510 -0.083 0.000 1.029 9 N CA -0.539 52.462 53.050 -0.083 0.000 0.948 9 N CB 1.500 39.926 38.487 -0.102 0.000 1.102 9 N HN 0.645 nan 8.380 nan 0.000 0.496 10 I N 0.415 120.932 120.570 -0.089 0.000 3.855 10 I HA 0.302 4.472 4.170 0.000 0.000 0.327 10 I C 0.759 176.797 176.117 -0.132 0.000 1.359 10 I CA -0.186 61.069 61.300 -0.074 0.000 1.142 10 I CB -0.015 37.959 38.000 -0.043 0.000 1.041 10 I HN 0.160 nan 8.210 nan 0.000 0.403 11 D N 1.474 121.707 120.400 -0.278 0.000 2.116 11 D HA -0.226 4.414 4.640 0.000 0.000 0.193 11 D C 1.781 177.825 176.300 -0.426 0.000 0.998 11 D CA 1.780 55.460 54.000 -0.532 0.000 0.836 11 D CB -0.390 39.783 40.800 -1.045 0.000 0.951 11 D HN 0.499 nan 8.370 nan 0.000 0.449 12 H N -0.102 118.876 119.070 -0.153 0.000 2.543 12 H HA -0.025 4.531 4.556 0.000 0.000 0.286 12 H C 2.044 177.366 175.328 -0.009 0.000 1.037 12 H CA 0.240 56.264 56.048 -0.041 0.000 1.250 12 H CB 0.165 29.951 29.762 0.040 0.000 1.373 12 H HN 0.185 nan 8.280 nan 0.000 0.580 13 I N 0.518 121.125 120.570 0.061 0.000 2.252 13 I HA -0.149 4.021 4.170 0.000 0.000 0.245 13 I C 2.590 178.737 176.117 0.051 0.000 1.102 13 I CA 0.939 62.273 61.300 0.056 0.000 1.385 13 I CB -1.123 36.898 38.000 0.034 0.000 1.064 13 I HN 0.113 nan 8.210 nan 0.000 0.414 14 A N 0.238 123.075 122.820 0.029 0.000 1.969 14 A HA -0.158 4.162 4.320 0.000 0.000 0.218 14 A C 2.383 180.014 177.584 0.079 0.000 1.169 14 A CA 2.050 54.115 52.037 0.047 0.000 0.635 14 A CB -0.945 18.089 19.000 0.057 0.000 0.810 14 A HN 0.396 nan 8.150 nan 0.000 0.445 15 T N 0.247 114.870 114.554 0.115 0.000 2.684 15 T HA -0.173 4.177 4.350 0.000 0.000 0.267 15 T C 1.834 176.592 174.700 0.097 0.000 1.036 15 T CA 1.664 63.856 62.100 0.153 0.000 1.148 15 T CB -0.387 68.636 68.868 0.259 0.000 0.863 15 T HN 0.343 nan 8.240 nan 0.000 0.436 16 L N 1.322 122.597 121.223 0.088 0.000 2.046 16 L HA 0.037 4.377 4.340 0.000 0.000 0.208 16 L C 2.499 179.382 176.870 0.022 0.000 1.077 16 L CA 1.729 56.605 54.840 0.059 0.000 0.747 16 L CB -0.599 41.500 42.059 0.067 0.000 0.896 16 L HN 0.085 nan 8.230 nan 0.000 0.432 17 R N -0.563 119.943 120.500 0.010 0.000 2.070 17 R HA -0.179 4.161 4.340 0.000 0.000 0.233 17 R C 1.960 178.222 176.300 -0.064 0.000 1.137 17 R CA 1.813 57.880 56.100 -0.055 0.000 0.945 17 R CB -0.341 29.935 30.300 -0.040 0.000 0.845 17 R HN 0.413 nan 8.270 nan 0.000 0.430 18 N N 0.829 119.517 118.700 -0.019 0.000 2.348 18 N HA -0.139 4.601 4.740 0.000 0.000 0.185 18 N C 1.442 176.940 175.510 -0.021 0.000 1.019 18 N CA 1.299 54.337 53.050 -0.020 0.000 0.880 18 N CB -0.353 38.137 38.487 0.005 0.000 0.965 18 N HN 0.361 nan 8.380 nan 0.000 0.437 19 A N 0.111 122.925 122.820 -0.009 0.000 2.076 19 A HA -0.063 4.257 4.320 0.000 0.000 0.220 19 A C 2.003 179.573 177.584 -0.022 0.000 1.160 19 A CA 1.303 53.337 52.037 -0.005 0.000 0.653 19 A CB 0.037 19.044 19.000 0.011 0.000 0.801 19 A HN 0.057 nan 8.150 nan 0.000 0.455 20 R N -2.696 117.774 120.500 -0.051 0.000 2.487 20 R HA 0.201 4.541 4.340 0.000 0.000 0.272 20 R C 1.184 177.435 176.300 -0.082 0.000 0.928 20 R CA 0.751 56.814 56.100 -0.063 0.000 1.077 20 R CB -0.105 30.146 30.300 -0.082 0.000 1.265 20 R HN 0.815 nan 8.270 nan 0.000 0.537 21 G N 1.908 110.654 108.800 -0.089 0.000 2.148 21 G HA2 -0.327 3.634 3.960 0.000 0.000 0.254 21 G HA3 -0.327 3.634 3.960 0.000 0.000 0.254 21 G C 0.448 175.274 174.900 -0.123 0.000 0.981 21 G CA 0.962 46.012 45.100 -0.083 0.000 0.670 21 G HN 0.452 nan 8.290 nan 0.000 0.528 22 T N -3.089 111.331 114.554 -0.224 0.000 2.770 22 T HA 0.722 5.072 4.350 0.000 0.000 0.281 22 T C 1.626 176.158 174.700 -0.279 0.000 0.981 22 T CA 0.445 62.339 62.100 -0.343 0.000 0.955 22 T CB 1.681 70.045 68.868 -0.841 0.000 1.060 22 T HN 1.274 nan 8.240 nan 0.000 0.531 23 A N -0.197 122.492 122.820 -0.218 0.000 2.147 23 A HA 0.318 4.638 4.320 0.000 0.000 0.211 23 A C 0.499 178.078 177.584 -0.008 0.000 1.160 23 A CA -0.042 51.963 52.037 -0.054 0.000 0.781 23 A CB -0.724 18.306 19.000 0.049 0.000 0.842 23 A HN 0.865 nan 8.150 nan 0.000 0.475 24 Y N -1.338 118.974 120.300 0.021 0.000 2.487 24 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 24 Y C -3.013 172.901 175.900 0.024 0.000 1.076 24 Y CA -4.209 53.904 58.100 0.023 0.000 1.115 24 Y CB 0.659 39.130 38.460 0.019 0.000 1.235 24 Y HN -0.121 nan 8.280 nan 0.000 0.468 25 P HA 0.042 nan 4.420 nan 0.000 0.279 25 P C -0.952 176.417 177.300 0.115 0.000 1.239 25 P CA -0.080 63.138 63.100 0.196 0.000 0.789 25 P CB 1.469 33.256 31.700 0.145 0.000 0.933 26 D N 3.823 124.294 120.400 0.118 0.000 2.295 26 D HA 0.152 4.792 4.640 0.000 0.000 0.248 26 D C -1.523 174.821 176.300 0.074 0.000 1.154 26 D CA -2.219 51.834 54.000 0.087 0.000 0.857 26 D CB 1.044 41.902 40.800 0.097 0.000 1.117 26 D HN 0.080 nan 8.370 nan 0.000 0.468 27 P HA -0.171 nan 4.420 nan 0.000 0.216 27 P C 1.566 178.890 177.300 0.040 0.000 1.150 27 P CA 0.626 63.747 63.100 0.034 0.000 0.843 27 P CB 0.393 32.102 31.700 0.015 0.000 0.787 28 V N -0.274 119.676 119.914 0.061 0.000 2.392 28 V HA -0.285 3.835 4.120 0.000 0.000 0.249 28 V C 2.634 178.842 176.094 0.191 0.000 1.059 28 V CA 1.966 64.319 62.300 0.089 0.000 1.051 28 V CB -1.161 30.738 31.823 0.125 0.000 0.658 28 V HN 0.233 nan 8.190 nan 0.000 0.455 29 Q N -0.254 119.659 119.800 0.187 0.000 2.083 29 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 29 Q C 2.318 178.427 176.000 0.181 0.000 0.969 29 Q CA 1.638 57.575 55.803 0.224 0.000 0.838 29 Q CB -0.244 28.573 28.738 0.131 0.000 0.900 29 Q HN 0.619 nan 8.270 nan 0.000 0.436 30 A N 0.994 123.876 122.820 0.104 0.000 1.908 30 A HA -0.186 4.134 4.320 0.000 0.000 0.218 30 A C 2.293 179.903 177.584 0.043 0.000 1.181 30 A CA 1.824 53.900 52.037 0.066 0.000 0.627 30 A CB -1.020 18.004 19.000 0.040 0.000 0.818 30 A HN 0.562 nan 8.150 nan 0.000 0.445 31 A N -1.105 121.714 122.820 -0.002 0.000 1.908 31 A HA -0.077 4.244 4.320 0.000 0.000 0.218 31 A C 2.007 179.518 177.584 -0.121 0.000 1.181 31 A CA 1.613 53.589 52.037 -0.102 0.000 0.627 31 A CB -0.817 18.059 19.000 -0.207 0.000 0.818 31 A HN 0.502 nan 8.150 nan 0.000 0.445 32 F N 0.182 120.134 119.950 0.004 0.000 2.134 32 F HA -0.182 4.345 4.527 0.000 0.000 0.299 32 F C 2.259 178.060 175.800 0.002 0.000 1.097 32 F CA 1.127 59.129 58.000 0.003 0.000 1.264 32 F CB -0.202 38.800 39.000 0.004 0.000 1.001 32 F HN 0.134 nan 8.300 nan 0.000 0.479 33 I N 0.307 120.989 120.570 0.188 0.000 2.127 33 I HA -0.308 3.863 4.170 0.000 0.000 0.241 33 I C 2.720 178.875 176.117 0.063 0.000 1.075 33 I CA 1.628 62.992 61.300 0.106 0.000 1.334 33 I CB -2.004 36.043 38.000 0.078 0.000 1.040 33 I HN 0.094 nan 8.210 nan 0.000 0.405 34 A N 0.749 123.591 122.820 0.037 0.000 1.883 34 A HA -0.225 4.095 4.320 0.000 0.000 0.217 34 A C 2.194 179.779 177.584 0.002 0.000 1.186 34 A CA 1.769 53.813 52.037 0.011 0.000 0.624 34 A CB -0.831 18.165 19.000 -0.008 0.000 0.822 34 A HN 0.533 nan 8.150 nan 0.000 0.444 35 E N -0.591 119.603 120.200 -0.010 0.000 2.333 35 E HA -0.197 4.153 4.350 0.000 0.000 0.198 35 E C 1.581 178.189 176.600 0.013 0.000 1.007 35 E CA 1.144 57.533 56.400 -0.017 0.000 0.845 35 E CB -0.114 29.555 29.700 -0.051 0.000 0.766 35 E HN 0.749 nan 8.360 nan 0.000 0.507 36 Q N -1.104 118.719 119.800 0.038 0.000 2.219 36 Q HA 0.232 4.572 4.340 0.000 0.000 0.209 36 Q C 0.818 176.836 176.000 0.029 0.000 0.854 36 Q CA 0.026 55.855 55.803 0.043 0.000 0.960 36 Q CB 1.176 29.955 28.738 0.070 0.000 1.116 36 Q HN 0.117 nan 8.270 nan 0.000 0.500 37 A N -0.731 122.102 122.820 0.022 0.000 2.545 37 A HA 0.563 4.883 4.320 0.000 0.000 0.263 37 A C 1.050 178.641 177.584 0.011 0.000 1.202 37 A CA 0.411 52.459 52.037 0.019 0.000 0.959 37 A CB 0.613 19.628 19.000 0.024 0.000 1.124 37 A HN 0.293 nan 8.150 nan 0.000 0.543 38 G N -1.700 107.102 108.800 0.002 0.000 2.370 38 G HA2 0.273 4.233 3.960 0.000 0.000 0.174 38 G HA3 0.273 4.233 3.960 0.000 0.000 0.174 38 G C 0.340 175.227 174.900 -0.021 0.000 1.002 38 G CA -0.038 45.058 45.100 -0.007 0.000 0.730 38 G HN 1.420 nan 8.290 nan 0.000 0.497 39 A N 0.709 123.516 122.820 -0.022 0.000 2.362 39 A HA 0.593 4.913 4.320 0.000 0.000 0.276 39 A C 0.780 178.337 177.584 -0.044 0.000 1.153 39 A CA 0.346 52.361 52.037 -0.038 0.000 0.813 39 A CB 0.358 19.335 19.000 -0.038 0.000 1.081 39 A HN 0.138 nan 8.150 nan 0.000 0.507 40 D N 1.638 122.004 120.400 -0.057 0.000 2.339 40 D HA 0.250 4.891 4.640 0.000 0.000 0.217 40 D C 0.745 177.007 176.300 -0.063 0.000 1.050 40 D CA 1.344 55.309 54.000 -0.058 0.000 0.856 40 D CB 0.681 41.440 40.800 -0.069 0.000 0.922 40 D HN 0.754 nan 8.370 nan 0.000 0.518 41 G N 0.170 108.929 108.800 -0.068 0.000 2.547 41 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 41 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 41 G C -1.748 173.112 174.900 -0.067 0.000 1.471 41 G CA -0.616 44.445 45.100 -0.065 0.000 0.798 41 G HN -0.091 nan 8.290 nan 0.000 0.504 42 I N 0.980 121.515 120.570 -0.058 0.000 2.433 42 I HA 0.510 4.680 4.170 0.000 0.000 0.292 42 I C -0.044 176.045 176.117 -0.047 0.000 1.001 42 I CA -0.566 60.698 61.300 -0.060 0.000 1.119 42 I CB 1.544 39.501 38.000 -0.072 0.000 1.289 42 I HN 0.360 nan 8.210 nan 0.000 0.438 43 T N 5.882 120.403 114.554 -0.055 0.000 2.823 43 T HA 0.673 5.023 4.350 0.000 0.000 0.279 43 T C -0.247 174.425 174.700 -0.047 0.000 0.998 43 T CA -0.546 61.524 62.100 -0.050 0.000 0.994 43 T CB 1.919 70.745 68.868 -0.070 0.000 0.960 43 T HN 0.443 nan 8.240 nan 0.000 0.448 44 V N 0.926 120.828 119.914 -0.019 0.000 2.686 44 V HA 0.502 4.623 4.120 0.000 0.000 0.306 44 V C -0.754 175.386 176.094 0.077 0.000 1.065 44 V CA -0.989 61.311 62.300 0.001 0.000 0.894 44 V CB 1.676 33.502 31.823 0.005 0.000 1.004 44 V HN 1.053 nan 8.190 nan 0.000 0.424 45 H N 5.196 124.249 119.070 -0.029 0.000 2.641 45 H HA 0.481 5.037 4.556 0.000 0.000 0.295 45 H C -0.737 174.651 175.328 0.099 0.000 1.070 45 H CA -0.868 55.197 56.048 0.029 0.000 1.257 45 H CB 1.486 31.271 29.762 0.038 0.000 1.393 45 H HN 0.818 nan 8.280 nan 0.000 0.464 46 L N 7.324 128.661 121.223 0.190 0.000 2.401 46 L HA 0.219 4.559 4.340 0.000 0.000 0.283 46 L C 0.038 176.840 176.870 -0.112 0.000 1.151 46 L CA -0.249 54.603 54.840 0.020 0.000 0.942 46 L CB -0.323 41.761 42.059 0.041 0.000 1.283 46 L HN 0.694 nan 8.230 nan 0.000 0.442 47 R N 2.482 122.756 120.500 -0.378 0.000 2.543 47 R HA -0.013 4.328 4.340 0.000 0.000 0.277 47 R C 1.167 177.345 176.300 -0.202 0.000 1.074 47 R CA -0.310 55.533 56.100 -0.430 0.000 1.076 47 R CB 0.897 30.832 30.300 -0.608 0.000 0.993 47 R HN 0.573 nan 8.270 nan 0.000 0.459 48 E N 1.991 122.118 120.200 -0.121 0.000 2.118 48 E HA -0.235 4.115 4.350 0.000 0.000 0.195 48 E C 0.614 177.161 176.600 -0.089 0.000 0.992 48 E CA 1.792 58.148 56.400 -0.073 0.000 0.804 48 E CB 0.181 29.857 29.700 -0.040 0.000 0.741 48 E HN 0.626 nan 8.360 nan 0.000 0.458 49 D N -0.688 119.639 120.400 -0.121 0.000 2.340 49 D HA -0.064 4.577 4.640 0.000 0.000 0.220 49 D C 0.186 176.402 176.300 -0.141 0.000 1.039 49 D CA -0.047 53.885 54.000 -0.113 0.000 0.866 49 D CB -0.252 40.485 40.800 -0.105 0.000 0.913 49 D HN -0.085 nan 8.370 nan 0.000 0.523 50 R N -0.184 120.208 120.500 -0.180 0.000 3.516 50 R HA -0.243 4.097 4.340 0.000 0.000 0.271 50 R C 1.286 177.453 176.300 -0.221 0.000 1.098 50 R CA 0.831 56.822 56.100 -0.183 0.000 0.732 50 R CB -2.605 27.634 30.300 -0.101 0.000 1.152 50 R HN 0.445 nan 8.270 nan 0.000 0.455 51 R N 0.030 120.323 120.500 -0.345 0.000 2.103 51 R HA -0.264 4.076 4.340 0.000 0.000 0.242 51 R C 1.353 177.517 176.300 -0.227 0.000 1.142 51 R CA 2.487 58.400 56.100 -0.312 0.000 0.960 51 R CB -0.009 30.056 30.300 -0.390 0.000 0.858 51 R HN 0.767 nan 8.270 nan 0.000 0.439 52 H N -2.056 116.962 119.070 -0.087 0.000 3.287 52 H HA 0.303 4.860 4.556 0.000 0.000 0.151 52 H C 0.571 175.858 175.328 -0.067 0.000 1.116 52 H CA -0.572 55.436 56.048 -0.066 0.000 1.132 52 H CB -0.413 29.304 29.762 -0.075 0.000 1.219 52 H HN -0.076 nan 8.280 nan 0.000 0.361 53 I N 3.776 124.553 120.570 0.345 0.000 2.710 53 I HA 0.052 4.222 4.170 0.000 0.000 0.286 53 I C 0.318 176.456 176.117 0.034 0.000 1.181 53 I CA 0.898 62.281 61.300 0.138 0.000 1.430 53 I CB 0.669 38.751 38.000 0.136 0.000 1.367 53 I HN 0.800 nan 8.210 nan 0.000 0.577 54 T N 1.652 116.214 114.554 0.014 0.000 2.919 54 T HA 0.322 4.672 4.350 0.000 0.000 0.282 54 T C 0.692 175.390 174.700 -0.003 0.000 1.020 54 T CA -0.663 61.431 62.100 -0.009 0.000 0.994 54 T CB 1.305 70.168 68.868 -0.009 0.000 1.180 54 T HN 0.519 nan 8.240 nan 0.000 0.566 55 D N 0.192 120.587 120.400 -0.009 0.000 2.144 55 D HA -0.074 4.566 4.640 0.000 0.000 0.199 55 D C 2.228 178.529 176.300 0.002 0.000 0.984 55 D CA 1.343 55.341 54.000 -0.004 0.000 0.834 55 D CB -0.108 40.688 40.800 -0.007 0.000 0.955 55 D HN 0.651 nan 8.370 nan 0.000 0.465 56 R N 1.222 121.724 120.500 0.002 0.000 2.096 56 R HA -0.090 4.250 4.340 0.000 0.000 0.235 56 R C 1.244 177.551 176.300 0.010 0.000 1.127 56 R CA 1.412 57.516 56.100 0.007 0.000 0.968 56 R CB -0.873 29.431 30.300 0.007 0.000 0.861 56 R HN 0.058 nan 8.270 nan 0.000 0.440 57 D N 0.677 121.083 120.400 0.010 0.000 2.092 57 D HA -0.120 4.521 4.640 0.000 0.000 0.193 57 D C 2.052 178.356 176.300 0.008 0.000 0.994 57 D CA 1.858 55.865 54.000 0.012 0.000 0.828 57 D CB -0.295 40.513 40.800 0.014 0.000 0.963 57 D HN 0.137 nan 8.370 nan 0.000 0.450 58 V N 0.979 120.898 119.914 0.008 0.000 2.343 58 V HA -0.234 3.887 4.120 0.000 0.000 0.247 58 V C 2.577 178.675 176.094 0.006 0.000 1.051 58 V CA 1.675 63.980 62.300 0.007 0.000 1.036 58 V CB -0.485 31.345 31.823 0.011 0.000 0.654 58 V HN 0.126 nan 8.190 nan 0.000 0.451 59 R N -0.030 120.474 120.500 0.007 0.000 2.080 59 R HA -0.158 4.183 4.340 0.000 0.000 0.236 59 R C 2.247 178.553 176.300 0.010 0.000 1.137 59 R CA 1.912 58.017 56.100 0.008 0.000 0.943 59 R CB -0.180 30.125 30.300 0.009 0.000 0.846 59 R HN 0.363 nan 8.270 nan 0.000 0.431 60 I N 0.781 121.359 120.570 0.013 0.000 2.286 60 I HA -0.210 3.960 4.170 0.000 0.000 0.245 60 I C 2.260 178.382 176.117 0.009 0.000 1.104 60 I CA 0.814 62.126 61.300 0.020 0.000 1.397 60 I CB -1.147 36.872 38.000 0.032 0.000 1.072 60 I HN 0.225 nan 8.210 nan 0.000 0.417 61 L N 0.779 121.999 121.223 -0.005 0.000 2.043 61 L HA -0.206 4.134 4.340 0.000 0.000 0.212 61 L C 2.671 179.519 176.870 -0.037 0.000 1.075 61 L CA 1.630 56.449 54.840 -0.036 0.000 0.752 61 L CB -1.237 40.801 42.059 -0.035 0.000 0.891 61 L HN 0.184 nan 8.230 nan 0.000 0.432 62 R N -0.412 120.079 120.500 -0.015 0.000 2.200 62 R HA -0.154 4.186 4.340 0.000 0.000 0.234 62 R C 2.076 178.371 176.300 -0.008 0.000 1.127 62 R CA 1.401 57.495 56.100 -0.009 0.000 0.989 62 R CB -0.142 30.159 30.300 0.002 0.000 0.869 62 R HN 0.554 nan 8.270 nan 0.000 0.459 63 Q N -1.971 117.828 119.800 -0.002 0.000 2.391 63 Q HA 0.049 4.389 4.340 0.000 0.000 0.211 63 Q C 1.242 177.253 176.000 0.017 0.000 0.908 63 Q CA 1.335 57.145 55.803 0.012 0.000 0.920 63 Q CB 0.822 29.574 28.738 0.023 0.000 1.056 63 Q HN 0.509 nan 8.270 nan 0.000 0.523 64 T N -2.318 112.231 114.554 -0.008 0.000 3.015 64 T HA 0.232 4.582 4.350 0.000 0.000 0.250 64 T C 0.799 175.378 174.700 -0.202 0.000 1.057 64 T CA -0.329 61.761 62.100 -0.016 0.000 1.066 64 T CB 0.011 68.900 68.868 0.036 0.000 0.959 64 T HN -0.021 nan 8.240 nan 0.000 0.488 65 L N 2.686 123.790 121.223 -0.199 0.000 2.540 65 L HA 0.129 4.469 4.340 0.000 0.000 0.276 65 L C 1.442 178.221 176.870 -0.152 0.000 1.212 65 L CA 0.216 54.918 54.840 -0.231 0.000 0.893 65 L CB 0.452 42.428 42.059 -0.138 0.000 1.138 65 L HN 0.220 nan 8.230 nan 0.000 0.491 66 D N 0.267 120.568 120.400 -0.164 0.000 2.305 66 D HA -0.067 4.573 4.640 0.000 0.000 0.206 66 D C 1.325 177.588 176.300 -0.061 0.000 0.974 66 D CA 0.952 54.912 54.000 -0.066 0.000 0.871 66 D CB 0.481 41.268 40.800 -0.022 0.000 0.947 66 D HN 0.735 nan 8.370 nan 0.000 0.516 67 T N -2.210 112.294 114.554 -0.084 0.000 3.485 67 T HA 0.355 4.705 4.350 0.000 0.000 0.237 67 T C 0.394 175.040 174.700 -0.090 0.000 0.947 67 T CA -0.711 61.342 62.100 -0.078 0.000 1.490 67 T CB 0.173 68.997 68.868 -0.073 0.000 2.655 67 T HN 0.108 nan 8.240 nan 0.000 0.416 68 R N -0.136 120.311 120.500 -0.088 0.000 2.670 68 R HA 0.682 5.022 4.340 0.000 0.000 0.289 68 R C -0.677 175.637 176.300 0.025 0.000 0.965 68 R CA -0.954 55.104 56.100 -0.070 0.000 0.899 68 R CB 1.554 31.724 30.300 -0.215 0.000 1.173 68 R HN 0.619 nan 8.270 nan 0.000 0.456 69 M N 2.651 122.295 119.600 0.072 0.000 2.277 69 M HA 0.242 4.722 4.480 0.000 0.000 0.350 69 M C -1.008 175.378 176.300 0.143 0.000 1.180 69 M CA -0.401 54.940 55.300 0.070 0.000 1.103 69 M CB 1.253 33.877 32.600 0.041 0.000 1.577 69 M HN 0.776 nan 8.290 nan 0.000 0.459 70 N N 5.229 123.983 118.700 0.089 0.000 2.569 70 N HA 0.305 5.045 4.740 0.000 0.000 0.254 70 N C -1.997 173.540 175.510 0.044 0.000 1.004 70 N CA -0.566 52.541 53.050 0.094 0.000 0.904 70 N CB 0.886 39.373 38.487 0.000 0.000 1.165 70 N HN 0.651 nan 8.380 nan 0.000 0.513 71 L N 2.383 123.641 121.223 0.058 0.000 2.260 71 L HA 0.475 4.815 4.340 0.000 0.000 0.289 71 L C -0.067 176.820 176.870 0.028 0.000 1.057 71 L CA 0.023 54.889 54.840 0.043 0.000 0.811 71 L CB 0.417 42.503 42.059 0.045 0.000 1.184 71 L HN 0.491 nan 8.230 nan 0.000 0.429 72 E N 6.745 126.955 120.200 0.015 0.000 2.197 72 E HA 0.651 5.001 4.350 0.000 0.000 0.281 72 E C -0.688 175.936 176.600 0.042 0.000 0.995 72 E CA -0.274 56.085 56.400 -0.069 0.000 0.808 72 E CB 1.228 30.786 29.700 -0.235 0.000 1.093 72 E HN 0.739 nan 8.360 nan 0.000 0.394 73 M N 0.098 119.694 119.600 -0.007 0.000 2.790 73 M HA 0.644 5.124 4.480 0.000 0.000 0.272 73 M C -1.512 174.815 176.300 0.045 0.000 1.168 73 M CA -1.027 54.333 55.300 0.098 0.000 0.829 73 M CB 1.265 33.914 32.600 0.082 0.000 1.675 73 M HN 0.373 nan 8.290 nan 0.000 0.505 74 A N 1.049 123.915 122.820 0.078 0.000 2.272 74 A HA 0.722 5.043 4.320 0.000 0.000 0.275 74 A C -0.221 177.385 177.584 0.037 0.000 1.096 74 A CA -0.734 51.333 52.037 0.049 0.000 0.822 74 A CB 0.682 19.716 19.000 0.057 0.000 1.088 74 A HN 0.758 nan 8.150 nan 0.000 0.495 75 V N 2.068 122.001 119.914 0.031 0.000 2.338 75 V HA 0.453 4.573 4.120 0.000 0.000 0.255 75 V C 0.422 176.529 176.094 0.021 0.000 1.082 75 V CA 0.552 62.868 62.300 0.026 0.000 0.951 75 V CB -0.606 31.233 31.823 0.026 0.000 1.102 75 V HN 1.056 nan 8.190 nan 0.000 0.489 76 T N -0.092 114.473 114.554 0.019 0.000 2.923 76 T HA 0.394 4.744 4.350 0.000 0.000 0.311 76 T C 0.597 175.303 174.700 0.011 0.000 1.183 76 T CA -0.754 61.355 62.100 0.014 0.000 1.020 76 T CB 2.208 71.084 68.868 0.012 0.000 1.165 76 T HN 0.273 nan 8.240 nan 0.000 0.482 77 E N 1.091 121.296 120.200 0.008 0.000 2.171 77 E HA -0.211 4.139 4.350 0.000 0.000 0.197 77 E C 1.612 178.215 176.600 0.005 0.000 0.997 77 E CA 1.650 58.053 56.400 0.006 0.000 0.810 77 E CB -0.045 29.657 29.700 0.004 0.000 0.738 77 E HN 0.922 nan 8.360 nan 0.000 0.467 78 E N -0.191 120.011 120.200 0.004 0.000 2.031 78 E HA -0.169 4.181 4.350 0.000 0.000 0.193 78 E C 1.934 178.537 176.600 0.005 0.000 0.994 78 E CA 1.020 57.421 56.400 0.003 0.000 0.800 78 E CB 0.092 29.792 29.700 0.000 0.000 0.752 78 E HN 0.082 nan 8.360 nan 0.000 0.447 79 M N 0.411 120.017 119.600 0.010 0.000 2.175 79 M HA -0.088 4.392 4.480 0.000 0.000 0.264 79 M C 2.417 178.726 176.300 0.014 0.000 1.063 79 M CA 1.036 56.345 55.300 0.015 0.000 1.119 79 M CB -0.835 31.779 32.600 0.025 0.000 1.377 79 M HN 0.220 nan 8.290 nan 0.000 0.415 80 L N -0.195 121.035 121.223 0.011 0.000 2.017 80 L HA -0.191 4.149 4.340 0.000 0.000 0.208 80 L C 2.738 179.610 176.870 0.005 0.000 1.073 80 L CA 1.331 56.176 54.840 0.009 0.000 0.745 80 L CB -0.939 41.125 42.059 0.007 0.000 0.894 80 L HN 0.267 nan 8.230 nan 0.000 0.432 81 A N 0.218 123.041 122.820 0.004 0.000 1.877 81 A HA -0.199 4.121 4.320 0.000 0.000 0.216 81 A C 2.169 179.754 177.584 0.002 0.000 1.186 81 A CA 1.481 53.519 52.037 0.001 0.000 0.620 81 A CB -0.555 18.445 19.000 0.001 0.000 0.822 81 A HN 0.281 nan 8.150 nan 0.000 0.443 82 I N 0.084 120.657 120.570 0.004 0.000 2.163 82 I HA -0.284 3.887 4.170 0.000 0.000 0.243 82 I C 2.962 179.082 176.117 0.005 0.000 1.085 82 I CA 1.551 62.854 61.300 0.005 0.000 1.347 82 I CB -1.677 36.328 38.000 0.008 0.000 1.044 82 I HN 0.380 nan 8.210 nan 0.000 0.408 83 A N 0.605 123.429 122.820 0.007 0.000 1.883 83 A HA -0.156 4.164 4.320 0.000 0.000 0.217 83 A C 2.504 180.085 177.584 -0.004 0.000 1.186 83 A CA 2.008 54.048 52.037 0.005 0.000 0.624 83 A CB -0.998 18.007 19.000 0.007 0.000 0.822 83 A HN 0.267 nan 8.150 nan 0.000 0.444 84 V N -0.036 119.875 119.914 -0.005 0.000 2.515 84 V HA -0.177 3.943 4.120 0.000 0.000 0.250 84 V C 2.516 178.604 176.094 -0.009 0.000 1.058 84 V CA 2.252 64.546 62.300 -0.011 0.000 1.064 84 V CB -0.602 31.215 31.823 -0.010 0.000 0.675 84 V HN 0.701 nan 8.190 nan 0.000 0.461 85 E N 0.458 120.656 120.200 -0.005 0.000 2.158 85 E HA -0.115 4.235 4.350 0.000 0.000 0.191 85 E C 2.137 178.736 176.600 -0.002 0.000 0.982 85 E CA 1.573 57.971 56.400 -0.003 0.000 0.823 85 E CB -0.284 29.416 29.700 -0.001 0.000 0.766 85 E HN 0.547 nan 8.360 nan 0.000 0.468 86 T N -0.038 114.516 114.554 -0.001 0.000 2.978 86 T HA 0.022 4.372 4.350 0.000 0.000 0.262 86 T C 0.275 174.975 174.700 -0.001 0.000 1.063 86 T CA 0.770 62.871 62.100 0.002 0.000 1.140 86 T CB -0.080 68.792 68.868 0.006 0.000 0.886 86 T HN 0.034 nan 8.240 nan 0.000 0.470 87 K N 1.023 121.418 120.400 -0.008 0.000 3.239 87 K HA -0.095 4.225 4.320 0.000 0.000 0.270 87 K C -2.800 173.793 176.600 -0.013 0.000 1.049 87 K CA 0.151 56.427 56.287 -0.019 0.000 0.769 87 K CB -1.206 31.284 32.500 -0.016 0.000 1.305 87 K HN 0.351 nan 8.250 nan 0.000 0.469 88 P HA 0.019 nan 4.420 nan 0.000 0.275 88 P C 0.462 177.757 177.300 -0.008 0.000 1.228 88 P CA -0.080 63.033 63.100 0.022 0.000 0.786 88 P CB 1.052 32.774 31.700 0.036 0.000 0.927 89 H N 1.732 120.760 119.070 -0.071 0.000 2.353 89 H HA 0.039 4.595 4.556 0.000 0.000 0.300 89 H C 0.001 175.064 175.328 -0.442 0.000 1.090 89 H CA 1.744 57.660 56.048 -0.219 0.000 1.327 89 H CB -0.134 29.552 29.762 -0.126 0.000 1.383 89 H HN 0.314 nan 8.280 nan 0.000 0.508 90 F N -1.588 118.380 119.950 0.031 0.000 2.577 90 F HA 0.427 4.954 4.527 0.000 0.000 0.318 90 F C -0.716 175.056 175.800 -0.047 0.000 1.065 90 F CA -0.866 57.102 58.000 -0.055 0.000 0.929 90 F CB 1.680 40.625 39.000 -0.090 0.000 1.237 90 F HN -0.111 nan 8.300 nan 0.000 0.468 91 C N 1.976 121.375 119.300 0.164 0.000 2.481 91 C HA 0.575 5.035 4.460 0.000 0.000 0.324 91 C C -0.879 174.159 174.990 0.079 0.000 1.170 91 C CA -1.094 57.976 59.018 0.086 0.000 1.361 91 C CB 0.522 28.289 27.740 0.046 0.000 1.977 91 C HN 0.915 nan 8.230 nan 0.000 0.459 92 C N 7.087 126.411 119.300 0.040 0.000 2.281 92 C HA 0.628 5.089 4.460 0.000 0.000 0.323 92 C C -0.302 174.692 174.990 0.007 0.000 1.270 92 C CA -0.587 58.449 59.018 0.030 0.000 1.559 92 C CB -0.922 26.814 27.740 -0.008 0.000 2.239 92 C HN 0.842 nan 8.230 nan 0.000 0.488 93 L N 7.585 128.834 121.223 0.044 0.000 2.313 93 L HA 0.580 4.920 4.340 0.000 0.000 0.282 93 L C 0.264 177.159 176.870 0.041 0.000 1.092 93 L CA -0.085 54.776 54.840 0.035 0.000 0.831 93 L CB 0.638 42.729 42.059 0.053 0.000 1.159 93 L HN 0.638 nan 8.230 nan 0.000 0.442 94 V N 1.959 121.859 119.914 -0.023 0.000 3.040 94 V HA 0.724 4.844 4.120 0.000 0.000 0.312 94 V C -2.630 173.460 176.094 -0.008 0.000 1.115 94 V CA -2.215 60.055 62.300 -0.050 0.000 0.998 94 V CB 2.005 33.639 31.823 -0.315 0.000 1.042 94 V HN 0.512 nan 8.190 nan 0.000 0.433 95 P HA 0.511 nan 4.420 nan 0.000 0.282 95 P C -0.521 176.799 177.300 0.034 0.000 1.249 95 P CA -0.045 63.078 63.100 0.039 0.000 0.806 95 P CB 2.298 34.034 31.700 0.060 0.000 0.984 96 E N 0.524 120.750 120.200 0.043 0.000 2.535 96 E HA 0.105 4.455 4.350 0.000 0.000 0.216 96 E C 0.080 176.700 176.600 0.033 0.000 0.845 96 E CA -0.004 56.425 56.400 0.049 0.000 1.306 96 E CB 0.614 30.351 29.700 0.062 0.000 1.291 96 E HN 0.432 nan 8.360 nan 0.000 0.635 97 K N 0.789 121.206 120.400 0.029 0.000 2.098 97 K HA 0.382 4.702 4.320 0.000 0.000 0.258 97 K C 0.724 177.339 176.600 0.024 0.000 0.973 97 K CA -0.446 55.854 56.287 0.022 0.000 0.898 97 K CB 1.459 33.969 32.500 0.018 0.000 1.057 97 K HN -0.096 nan 8.250 nan 0.000 0.447 98 R N 0.754 121.266 120.500 0.021 0.000 2.117 98 R HA -0.165 4.175 4.340 0.000 0.000 0.243 98 R C 1.390 177.704 176.300 0.023 0.000 1.143 98 R CA 1.344 57.458 56.100 0.022 0.000 0.968 98 R CB 0.019 30.329 30.300 0.018 0.000 0.863 98 R HN 0.466 nan 8.270 nan 0.000 0.444 99 Q N 0.257 120.069 119.800 0.020 0.000 2.415 99 Q HA -0.048 4.293 4.340 0.000 0.000 0.206 99 Q C 0.676 176.689 176.000 0.022 0.000 0.946 99 Q CA 0.827 56.642 55.803 0.019 0.000 0.951 99 Q CB 0.612 29.360 28.738 0.015 0.000 1.026 99 Q HN 0.565 nan 8.270 nan 0.000 0.510 100 E N -0.636 119.580 120.200 0.027 0.000 2.399 100 E HA 0.096 4.446 4.350 0.000 0.000 0.205 100 E C 0.189 176.812 176.600 0.039 0.000 0.906 100 E CA 0.018 56.437 56.400 0.032 0.000 0.998 100 E CB 0.960 30.680 29.700 0.033 0.000 1.002 100 E HN -0.028 nan 8.360 nan 0.000 0.501 101 V N 2.782 122.720 119.914 0.040 0.000 2.732 101 V HA 0.111 4.231 4.120 0.000 0.000 0.297 101 V C 0.841 176.961 176.094 0.044 0.000 1.060 101 V CA -0.320 62.009 62.300 0.049 0.000 1.038 101 V CB 1.206 33.059 31.823 0.050 0.000 1.003 101 V HN 0.263 nan 8.190 nan 0.000 0.481 102 T N 0.388 114.971 114.554 0.048 0.000 2.867 102 T HA 0.183 4.533 4.350 0.000 0.000 0.286 102 T C 1.240 175.966 174.700 0.043 0.000 1.022 102 T CA 0.248 62.371 62.100 0.039 0.000 0.933 102 T CB 0.872 69.758 68.868 0.031 0.000 1.280 102 T HN 0.605 nan 8.240 nan 0.000 0.566 103 T N 0.044 114.618 114.554 0.033 0.000 2.708 103 T HA -0.074 4.276 4.350 0.000 0.000 0.266 103 T C 1.780 176.505 174.700 0.042 0.000 1.037 103 T CA 1.730 63.849 62.100 0.030 0.000 1.146 103 T CB -0.445 68.434 68.868 0.018 0.000 0.865 103 T HN 0.796 nan 8.240 nan 0.000 0.435 104 E N 0.228 120.455 120.200 0.045 0.000 2.158 104 E HA 0.049 4.399 4.350 0.000 0.000 0.191 104 E C 1.611 178.305 176.600 0.158 0.000 0.982 104 E CA 0.832 57.266 56.400 0.058 0.000 0.823 104 E CB -0.041 29.674 29.700 0.025 0.000 0.766 104 E HN 0.564 nan 8.360 nan 0.000 0.468 105 G N -0.502 108.396 108.800 0.163 0.000 2.318 105 G HA2 -0.151 3.809 3.960 0.000 0.000 0.172 105 G HA3 -0.151 3.809 3.960 0.000 0.000 0.172 105 G C 0.422 175.406 174.900 0.138 0.000 1.002 105 G CA -0.159 45.054 45.100 0.189 0.000 0.697 105 G HN 0.538 nan 8.290 nan 0.000 0.483 106 G N -0.355 108.504 108.800 0.098 0.000 2.588 106 G HA2 0.613 4.574 3.960 0.000 0.000 0.278 106 G HA3 0.613 4.574 3.960 0.000 0.000 0.278 106 G C 0.046 174.986 174.900 0.066 0.000 1.307 106 G CA -0.158 44.928 45.100 -0.023 0.000 1.016 106 G HN 0.866 nan 8.290 nan 0.000 0.503 107 L N -0.496 120.774 121.223 0.078 0.000 2.417 107 L HA 0.349 4.689 4.340 0.000 0.000 0.268 107 L C -0.189 176.704 176.870 0.039 0.000 1.158 107 L CA -0.459 54.430 54.840 0.081 0.000 0.819 107 L CB 1.440 43.562 42.059 0.104 0.000 1.112 107 L HN 0.392 nan 8.230 nan 0.000 0.458 108 D N 3.021 123.444 120.400 0.038 0.000 2.499 108 D HA 0.181 4.821 4.640 0.000 0.000 0.225 108 D C 0.684 176.999 176.300 0.026 0.000 1.124 108 D CA -0.118 53.898 54.000 0.027 0.000 0.938 108 D CB 0.649 41.464 40.800 0.026 0.000 1.014 108 D HN 0.361 nan 8.370 nan 0.000 0.517 109 V N 3.091 123.020 119.914 0.025 0.000 2.446 109 V HA -0.052 4.068 4.120 0.000 0.000 0.244 109 V C 2.521 178.628 176.094 0.021 0.000 1.039 109 V CA 1.406 63.721 62.300 0.025 0.000 1.045 109 V CB -0.660 31.179 31.823 0.026 0.000 0.681 109 V HN 0.551 nan 8.190 nan 0.000 0.459 110 A N 1.145 123.977 122.820 0.020 0.000 1.908 110 A HA -0.137 4.183 4.320 0.000 0.000 0.218 110 A C 2.340 179.934 177.584 0.016 0.000 1.181 110 A CA 2.138 54.186 52.037 0.018 0.000 0.627 110 A CB -1.220 17.791 19.000 0.018 0.000 0.818 110 A HN 0.544 nan 8.150 nan 0.000 0.445 111 G N -1.522 107.287 108.800 0.016 0.000 2.534 111 G HA2 0.070 4.030 3.960 0.000 0.000 0.217 111 G HA3 0.070 4.030 3.960 0.000 0.000 0.217 111 G C 0.978 175.887 174.900 0.015 0.000 1.128 111 G CA 0.711 45.819 45.100 0.014 0.000 0.784 111 G HN 0.657 nan 8.290 nan 0.000 0.542 112 Q N -0.396 119.414 119.800 0.017 0.000 2.217 112 Q HA 0.307 4.647 4.340 0.000 0.000 0.340 112 Q C 1.308 177.317 176.000 0.016 0.000 0.893 112 Q CA -0.504 55.309 55.803 0.016 0.000 1.142 112 Q CB 0.723 29.472 28.738 0.019 0.000 1.288 112 Q HN 0.252 nan 8.270 nan 0.000 0.426 113 R N 0.588 121.097 120.500 0.015 0.000 2.117 113 R HA -0.186 4.154 4.340 0.000 0.000 0.243 113 R C 0.949 177.256 176.300 0.012 0.000 1.143 113 R CA 1.665 57.774 56.100 0.014 0.000 0.968 113 R CB 0.055 30.363 30.300 0.012 0.000 0.863 113 R HN 0.337 nan 8.270 nan 0.000 0.444 114 D N 0.252 120.658 120.400 0.011 0.000 2.097 114 D HA -0.145 4.495 4.640 0.000 0.000 0.197 114 D C 1.751 178.058 176.300 0.010 0.000 0.984 114 D CA 1.114 55.120 54.000 0.009 0.000 0.826 114 D CB -0.110 40.695 40.800 0.008 0.000 0.973 114 D HN 0.142 nan 8.370 nan 0.000 0.460 115 K N -0.111 120.296 120.400 0.012 0.000 2.063 115 K HA -0.140 4.180 4.320 0.000 0.000 0.208 115 K C 1.918 178.527 176.600 0.015 0.000 1.048 115 K CA 1.074 57.369 56.287 0.013 0.000 0.928 115 K CB 0.057 32.566 32.500 0.015 0.000 0.713 115 K HN -0.013 nan 8.250 nan 0.000 0.442 116 M N 0.507 120.117 119.600 0.018 0.000 2.156 116 M HA -0.079 4.402 4.480 0.000 0.000 0.264 116 M C 2.175 178.485 176.300 0.017 0.000 1.067 116 M CA 1.342 56.655 55.300 0.021 0.000 1.131 116 M CB -1.090 31.525 32.600 0.024 0.000 1.368 116 M HN 0.205 nan 8.290 nan 0.000 0.416 117 R N 0.538 121.046 120.500 0.014 0.000 2.103 117 R HA -0.232 4.108 4.340 0.000 0.000 0.242 117 R C 1.812 178.117 176.300 0.008 0.000 1.142 117 R CA 2.343 58.449 56.100 0.010 0.000 0.960 117 R CB -0.281 30.023 30.300 0.007 0.000 0.858 117 R HN 0.426 nan 8.270 nan 0.000 0.439 118 D N -0.494 119.911 120.400 0.008 0.000 2.077 118 D HA -0.112 4.528 4.640 0.000 0.000 0.196 118 D C 1.825 178.129 176.300 0.007 0.000 0.986 118 D CA 1.796 55.800 54.000 0.006 0.000 0.829 118 D CB -0.147 40.657 40.800 0.006 0.000 0.983 118 D HN 0.292 nan 8.370 nan 0.000 0.453 119 A N -0.170 122.656 122.820 0.011 0.000 1.927 119 A HA -0.261 4.059 4.320 0.000 0.000 0.220 119 A C 2.612 180.204 177.584 0.012 0.000 1.185 119 A CA 1.905 53.949 52.037 0.013 0.000 0.639 119 A CB -1.272 17.739 19.000 0.018 0.000 0.820 119 A HN 0.572 nan 8.150 nan 0.000 0.451 120 C N -1.227 118.082 119.300 0.015 0.000 2.429 120 C HA -0.035 4.426 4.460 0.000 0.000 0.277 120 C C 2.709 177.703 174.990 0.006 0.000 1.262 120 C CA 1.472 60.500 59.018 0.016 0.000 1.733 120 C CB -0.855 26.897 27.740 0.020 0.000 2.010 120 C HN 0.725 nan 8.230 nan 0.000 0.483 121 K N 1.101 121.502 120.400 0.003 0.000 2.025 121 K HA -0.073 4.247 4.320 0.000 0.000 0.207 121 K C 2.232 178.828 176.600 -0.007 0.000 1.049 121 K CA 1.448 57.733 56.287 -0.003 0.000 0.933 121 K CB -0.346 32.153 32.500 -0.003 0.000 0.714 121 K HN 0.382 nan 8.250 nan 0.000 0.438 122 R N 0.028 120.525 120.500 -0.004 0.000 2.083 122 R HA -0.110 4.230 4.340 0.000 0.000 0.237 122 R C 2.368 178.661 176.300 -0.011 0.000 1.137 122 R CA 1.922 58.018 56.100 -0.006 0.000 0.951 122 R CB -0.577 29.722 30.300 -0.002 0.000 0.851 122 R HN 0.208 nan 8.270 nan 0.000 0.434 123 L N -0.100 121.118 121.223 -0.009 0.000 2.027 123 L HA -0.120 4.220 4.340 0.000 0.000 0.206 123 L C 2.732 179.582 176.870 -0.032 0.000 1.074 123 L CA 1.189 56.018 54.840 -0.017 0.000 0.745 123 L CB -0.674 41.380 42.059 -0.009 0.000 0.898 123 L HN 0.239 nan 8.230 nan 0.000 0.433 124 A N -0.127 122.677 122.820 -0.026 0.000 1.986 124 A HA -0.256 4.065 4.320 0.000 0.000 0.220 124 A C 1.889 179.449 177.584 -0.041 0.000 1.171 124 A CA 2.150 54.166 52.037 -0.036 0.000 0.640 124 A CB -0.536 18.451 19.000 -0.022 0.000 0.811 124 A HN 0.372 nan 8.150 nan 0.000 0.451 125 D N -0.360 120.022 120.400 -0.030 0.000 2.224 125 D HA 0.071 4.711 4.640 0.000 0.000 0.205 125 D C 1.889 178.169 176.300 -0.034 0.000 0.965 125 D CA 1.185 55.168 54.000 -0.029 0.000 0.852 125 D CB -0.204 40.584 40.800 -0.020 0.000 0.947 125 D HN 0.440 nan 8.370 nan 0.000 0.494 126 A N -0.313 122.484 122.820 -0.038 0.000 2.238 126 A HA 0.399 4.719 4.320 0.000 0.000 0.208 126 A C 1.626 179.173 177.584 -0.062 0.000 1.177 126 A CA 0.940 52.952 52.037 -0.041 0.000 0.804 126 A CB -0.227 18.752 19.000 -0.035 0.000 0.823 126 A HN 0.216 nan 8.150 nan 0.000 0.482 127 G N -1.108 107.646 108.800 -0.076 0.000 2.149 127 G HA2 -0.183 3.778 3.960 0.000 0.000 0.235 127 G HA3 -0.183 3.778 3.960 0.000 0.000 0.235 127 G C -0.262 174.533 174.900 -0.176 0.000 1.018 127 G CA 0.247 45.279 45.100 -0.113 0.000 0.728 127 G HN 0.372 nan 8.290 nan 0.000 0.508 128 I N 0.640 121.120 120.570 -0.151 0.000 2.354 128 I HA 0.338 4.508 4.170 0.000 0.000 0.292 128 I C 0.542 176.551 176.117 -0.181 0.000 0.989 128 I CA -0.605 60.581 61.300 -0.190 0.000 1.188 128 I CB 1.735 39.671 38.000 -0.106 0.000 1.342 128 I HN 0.166 nan 8.210 nan 0.000 0.457 129 Q N 4.905 124.517 119.800 -0.312 0.000 2.307 129 Q HA 0.400 4.740 4.340 0.000 0.000 0.259 129 Q C -0.785 175.227 176.000 0.020 0.000 0.998 129 Q CA -0.414 55.278 55.803 -0.184 0.000 0.923 129 Q CB 1.336 29.817 28.738 -0.429 0.000 1.196 129 Q HN 0.439 nan 8.270 nan 0.000 0.416 130 V N 1.961 121.935 119.914 0.100 0.000 2.539 130 V HA 0.376 4.496 4.120 0.000 0.000 0.292 130 V C 0.091 176.312 176.094 0.212 0.000 1.045 130 V CA -0.487 61.891 62.300 0.130 0.000 0.945 130 V CB 1.646 33.517 31.823 0.080 0.000 0.993 130 V HN 0.705 nan 8.190 nan 0.000 0.464 131 S N 4.600 120.407 115.700 0.179 0.000 2.513 131 S HA 0.739 5.210 4.470 0.000 0.000 0.299 131 S C -1.044 173.646 174.600 0.150 0.000 1.087 131 S CA -0.699 57.624 58.200 0.205 0.000 1.012 131 S CB 1.034 64.325 63.200 0.152 0.000 1.044 131 S HN 0.573 nan 8.310 nan 0.000 0.485 132 L N 4.423 125.734 121.223 0.146 0.000 2.287 132 L HA 0.506 4.847 4.340 0.000 0.000 0.287 132 L C -0.720 176.233 176.870 0.138 0.000 1.022 132 L CA -0.711 54.202 54.840 0.122 0.000 0.814 132 L CB 1.205 43.313 42.059 0.081 0.000 1.217 132 L HN 0.738 nan 8.230 nan 0.000 0.420 133 F N 6.608 126.560 119.950 0.003 0.000 2.423 133 F HA 0.457 4.984 4.527 0.000 0.000 0.356 133 F C 0.151 175.942 175.800 -0.016 0.000 1.170 133 F CA -0.572 57.418 58.000 -0.016 0.000 1.163 133 F CB 0.170 39.131 39.000 -0.065 0.000 1.318 133 F HN 0.318 nan 8.300 nan 0.000 0.569 134 I N 1.709 122.050 120.570 -0.382 0.000 3.108 134 I HA 0.560 4.731 4.170 0.000 0.000 0.312 134 I C -0.655 175.260 176.117 -0.337 0.000 1.095 134 I CA -1.140 59.985 61.300 -0.291 0.000 1.000 134 I CB 1.686 39.625 38.000 -0.100 0.000 1.229 134 I HN 0.173 nan 8.210 nan 0.000 0.454 135 D N 2.076 122.367 120.400 -0.182 0.000 2.384 135 D HA 0.230 4.871 4.640 0.000 0.000 0.244 135 D C 0.168 176.422 176.300 -0.077 0.000 1.251 135 D CA -0.175 53.760 54.000 -0.110 0.000 0.961 135 D CB 1.070 41.842 40.800 -0.046 0.000 1.116 135 D HN 0.733 nan 8.370 nan 0.000 0.484 136 A N 0.883 123.669 122.820 -0.058 0.000 3.048 136 A HA 0.144 4.465 4.320 0.000 0.000 0.264 136 A C -0.162 177.405 177.584 -0.029 0.000 1.796 136 A CA -0.072 51.944 52.037 -0.034 0.000 1.445 136 A CB -0.778 18.202 19.000 -0.034 0.000 1.074 136 A HN 0.402 nan 8.150 nan 0.000 0.621 137 D N -0.172 120.216 120.400 -0.020 0.000 2.492 137 D HA 0.229 4.869 4.640 0.000 0.000 0.248 137 D C 0.980 177.275 176.300 -0.009 0.000 1.101 137 D CA -0.483 53.501 54.000 -0.026 0.000 0.840 137 D CB 1.083 41.870 40.800 -0.021 0.000 1.209 137 D HN 0.388 nan 8.370 nan 0.000 0.524 138 E N 2.489 122.644 120.200 -0.075 0.000 2.085 138 E HA -0.294 4.056 4.350 0.000 0.000 0.194 138 E C 1.144 177.761 176.600 0.028 0.000 0.994 138 E CA 1.143 57.468 56.400 -0.125 0.000 0.801 138 E CB 0.287 29.756 29.700 -0.385 0.000 0.743 138 E HN 0.557 nan 8.360 nan 0.000 0.453 139 E N 0.365 120.563 120.200 -0.003 0.000 2.077 139 E HA -0.206 4.144 4.350 0.000 0.000 0.193 139 E C 2.066 178.695 176.600 0.047 0.000 0.989 139 E CA 1.526 57.941 56.400 0.024 0.000 0.800 139 E CB -0.036 29.665 29.700 0.001 0.000 0.746 139 E HN 0.257 nan 8.360 nan 0.000 0.452 140 Q N -0.250 119.572 119.800 0.037 0.000 2.172 140 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 140 Q C 2.140 178.173 176.000 0.056 0.000 0.964 140 Q CA 0.729 56.553 55.803 0.034 0.000 0.855 140 Q CB -0.031 28.713 28.738 0.010 0.000 0.918 140 Q HN 0.404 nan 8.270 nan 0.000 0.444 141 I N 0.985 121.618 120.570 0.106 0.000 2.233 141 I HA -0.215 3.956 4.170 0.000 0.000 0.243 141 I C 2.105 178.284 176.117 0.103 0.000 1.093 141 I CA 1.163 62.542 61.300 0.132 0.000 1.380 141 I CB -0.760 37.417 38.000 0.295 0.000 1.067 141 I HN 0.181 nan 8.210 nan 0.000 0.413 142 K N 1.110 121.615 120.400 0.175 0.000 2.032 142 K HA -0.158 4.162 4.320 0.000 0.000 0.209 142 K C 2.181 178.810 176.600 0.047 0.000 1.048 142 K CA 1.748 58.102 56.287 0.112 0.000 0.927 142 K CB -0.273 32.321 32.500 0.157 0.000 0.712 142 K HN 0.300 nan 8.250 nan 0.000 0.441 143 A N 1.264 124.112 122.820 0.048 0.000 2.019 143 A HA -0.109 4.211 4.320 0.000 0.000 0.219 143 A C 2.294 179.889 177.584 0.019 0.000 1.164 143 A CA 1.762 53.816 52.037 0.029 0.000 0.644 143 A CB -0.569 18.448 19.000 0.028 0.000 0.805 143 A HN 0.357 nan 8.150 nan 0.000 0.449 144 A N -0.249 122.582 122.820 0.018 0.000 1.930 144 A HA 0.241 4.561 4.320 0.000 0.000 0.217 144 A C 2.457 180.037 177.584 -0.007 0.000 1.175 144 A CA 1.794 53.837 52.037 0.011 0.000 0.627 144 A CB -0.827 18.180 19.000 0.011 0.000 0.815 144 A HN 0.946 nan 8.150 nan 0.000 0.443 145 A N -0.555 122.249 122.820 -0.027 0.000 1.897 145 A HA -0.121 4.199 4.320 0.000 0.000 0.215 145 A C 2.076 179.643 177.584 -0.029 0.000 1.181 145 A CA 1.574 53.583 52.037 -0.047 0.000 0.620 145 A CB -0.456 18.494 19.000 -0.083 0.000 0.821 145 A HN 0.561 nan 8.150 nan 0.000 0.443 146 E N -0.005 120.185 120.200 -0.016 0.000 2.106 146 E HA -0.133 4.217 4.350 0.000 0.000 0.192 146 E C 1.893 178.491 176.600 -0.004 0.000 0.984 146 E CA 1.434 57.829 56.400 -0.008 0.000 0.806 146 E CB -0.147 29.553 29.700 0.001 0.000 0.750 146 E HN 0.291 nan 8.360 nan 0.000 0.458 147 V N 0.001 119.916 119.914 0.002 0.000 2.720 147 V HA -0.112 4.008 4.120 0.000 0.000 0.256 147 V C 1.482 177.579 176.094 0.005 0.000 1.082 147 V CA 1.976 64.280 62.300 0.007 0.000 1.101 147 V CB -0.204 31.627 31.823 0.014 0.000 0.693 147 V HN 0.630 nan 8.190 nan 0.000 0.479 148 G N -1.037 107.763 108.800 -0.001 0.000 2.195 148 G HA2 -0.134 3.827 3.960 0.000 0.000 0.224 148 G HA3 -0.134 3.827 3.960 0.000 0.000 0.224 148 G C 0.337 175.242 174.900 0.007 0.000 0.990 148 G CA 0.107 45.206 45.100 -0.002 0.000 0.639 148 G HN 1.491 nan 8.290 nan 0.000 0.514 149 A N 1.368 124.199 122.820 0.019 0.000 2.492 149 A HA 0.617 4.937 4.320 0.000 0.000 0.254 149 A C 0.089 177.696 177.584 0.038 0.000 1.091 149 A CA -0.034 52.031 52.037 0.047 0.000 0.768 149 A CB 0.534 19.572 19.000 0.063 0.000 1.028 149 A HN 0.200 nan 8.150 nan 0.000 0.498 150 P HA -0.001 nan 4.420 nan 0.000 0.220 150 P C 0.052 177.302 177.300 -0.084 0.000 1.152 150 P CA 0.985 64.091 63.100 0.010 0.000 0.812 150 P CB 0.168 31.925 31.700 0.094 0.000 0.792 151 F N 0.516 120.481 119.950 0.025 0.000 2.594 151 F HA 0.549 5.076 4.527 0.000 0.000 0.335 151 F C 0.644 176.456 175.800 0.021 0.000 1.058 151 F CA -1.073 56.941 58.000 0.023 0.000 0.981 151 F CB 1.449 40.487 39.000 0.063 0.000 1.289 151 F HN -0.279 nan 8.300 nan 0.000 0.490 152 I N -0.935 119.777 120.570 0.236 0.000 2.722 152 I HA 0.479 4.649 4.170 0.000 0.000 0.292 152 I C -1.565 174.638 176.117 0.144 0.000 1.267 152 I CA -0.782 60.600 61.300 0.137 0.000 1.036 152 I CB 2.242 40.273 38.000 0.051 0.000 1.281 152 I HN 0.575 nan 8.210 nan 0.000 0.423 153 E N 5.393 125.665 120.200 0.121 0.000 2.145 153 E HA 0.517 4.867 4.350 0.000 0.000 0.262 153 E C -1.321 175.270 176.600 -0.015 0.000 0.883 153 E CA -0.848 55.629 56.400 0.128 0.000 0.748 153 E CB 1.445 31.294 29.700 0.249 0.000 1.140 153 E HN 0.598 nan 8.360 nan 0.000 0.417 154 I N 3.846 124.403 120.570 -0.021 0.000 2.556 154 I HA -0.007 4.163 4.170 0.000 0.000 0.284 154 I C 0.594 176.658 176.117 -0.088 0.000 1.114 154 I CA 0.213 61.455 61.300 -0.097 0.000 1.418 154 I CB 0.467 38.445 38.000 -0.037 0.000 1.394 154 I HN 0.561 nan 8.210 nan 0.000 0.552 155 H N 5.316 124.140 119.070 -0.411 0.000 3.160 155 H HA 0.056 4.612 4.556 0.000 0.000 0.257 155 H C 0.662 175.973 175.328 -0.029 0.000 1.140 155 H CA -0.189 55.677 56.048 -0.303 0.000 1.492 155 H CB 0.645 30.124 29.762 -0.471 0.000 1.529 155 H HN 0.799 nan 8.280 nan 0.000 0.490 156 T N 0.755 115.466 114.554 0.261 0.000 3.169 156 T HA 0.049 4.399 4.350 0.000 0.000 0.250 156 T C 2.059 176.870 174.700 0.186 0.000 1.111 156 T CA 0.125 62.333 62.100 0.180 0.000 1.010 156 T CB 0.255 69.241 68.868 0.197 0.000 0.984 156 T HN 0.657 nan 8.240 nan 0.000 0.537 157 G N 1.023 109.830 108.800 0.012 0.000 2.476 157 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 157 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 157 G C 1.732 176.574 174.900 -0.097 0.000 1.164 157 G CA 1.017 46.094 45.100 -0.039 0.000 0.768 157 G HN 0.610 nan 8.290 nan 0.000 0.560 158 C N -0.713 118.444 119.300 -0.238 0.000 2.432 158 C HA -0.050 4.410 4.460 0.000 0.000 0.277 158 C C 2.457 177.449 174.990 0.003 0.000 1.249 158 C CA 0.805 59.763 59.018 -0.101 0.000 1.725 158 C CB -1.153 26.522 27.740 -0.108 0.000 2.028 158 C HN 0.597 nan 8.230 nan 0.000 0.477 159 Y N 2.088 122.349 120.300 -0.066 0.000 2.207 159 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 159 Y C 2.344 178.249 175.900 0.007 0.000 1.156 159 Y CA 1.771 59.859 58.100 -0.020 0.000 1.182 159 Y CB -0.429 38.027 38.460 -0.007 0.000 0.979 159 Y HN 0.229 nan 8.280 nan 0.000 0.521 160 A N -0.155 122.640 122.820 -0.041 0.000 1.968 160 A HA -0.099 4.222 4.320 0.000 0.000 0.217 160 A C 1.450 178.973 177.584 -0.101 0.000 1.169 160 A CA 1.614 53.581 52.037 -0.117 0.000 0.638 160 A CB -0.557 18.501 19.000 0.096 0.000 0.812 160 A HN 0.516 nan 8.150 nan 0.000 0.446 161 D N 0.246 120.618 120.400 -0.047 0.000 2.336 161 D HA 0.344 4.985 4.640 0.000 0.000 0.229 161 D C 0.718 176.985 176.300 -0.055 0.000 1.061 161 D CA 0.628 54.609 54.000 -0.031 0.000 0.875 161 D CB -0.153 40.647 40.800 -0.000 0.000 0.904 161 D HN 0.453 nan 8.370 nan 0.000 0.525 162 A N 0.728 123.488 122.820 -0.100 0.000 2.567 162 A HA -0.068 4.252 4.320 0.000 0.000 0.240 162 A C 1.353 178.896 177.584 -0.067 0.000 1.053 162 A CA 0.347 52.332 52.037 -0.088 0.000 0.755 162 A CB 0.397 19.317 19.000 -0.134 0.000 0.978 162 A HN 0.089 nan 8.150 nan 0.000 0.507 163 K N 0.324 120.698 120.400 -0.043 0.000 2.262 163 K HA 0.029 4.349 4.320 0.000 0.000 0.200 163 K C 0.795 177.376 176.600 -0.031 0.000 1.049 163 K CA 1.373 57.640 56.287 -0.032 0.000 0.979 163 K CB 0.120 32.608 32.500 -0.020 0.000 0.773 163 K HN 0.928 nan 8.250 nan 0.000 0.474 164 T N -2.508 112.027 114.554 -0.031 0.000 2.916 164 T HA 0.215 4.565 4.350 0.000 0.000 0.292 164 T C 0.251 174.935 174.700 -0.027 0.000 1.064 164 T CA -0.835 61.250 62.100 -0.025 0.000 1.011 164 T CB 1.814 70.673 68.868 -0.016 0.000 1.152 164 T HN -0.244 nan 8.240 nan 0.000 0.510 165 D N 0.859 121.247 120.400 -0.019 0.000 2.104 165 D HA 0.006 4.646 4.640 0.000 0.000 0.194 165 D C 2.312 178.611 176.300 -0.002 0.000 0.994 165 D CA 2.026 56.019 54.000 -0.012 0.000 0.830 165 D CB -0.540 40.257 40.800 -0.005 0.000 0.959 165 D HN 0.752 nan 8.370 nan 0.000 0.452 166 A N 0.445 123.264 122.820 -0.001 0.000 1.902 166 A HA -0.205 4.115 4.320 0.000 0.000 0.217 166 A C 2.099 179.687 177.584 0.007 0.000 1.181 166 A CA 1.714 53.754 52.037 0.005 0.000 0.623 166 A CB -0.600 18.401 19.000 0.002 0.000 0.818 166 A HN 0.268 nan 8.150 nan 0.000 0.443 167 E N -0.645 119.553 120.200 -0.002 0.000 2.077 167 E HA -0.271 4.079 4.350 0.000 0.000 0.193 167 E C 2.206 178.807 176.600 0.003 0.000 0.989 167 E CA 1.408 57.806 56.400 -0.003 0.000 0.800 167 E CB -0.132 29.559 29.700 -0.014 0.000 0.746 167 E HN 0.779 nan 8.360 nan 0.000 0.452 168 Q N -0.263 119.530 119.800 -0.012 0.000 2.083 168 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 168 Q C 2.044 178.097 176.000 0.087 0.000 0.969 168 Q CA 1.248 57.042 55.803 -0.015 0.000 0.838 168 Q CB -0.127 28.550 28.738 -0.101 0.000 0.900 168 Q HN 0.316 nan 8.270 nan 0.000 0.436 169 A N 0.748 123.608 122.820 0.067 0.000 1.972 169 A HA -0.268 4.052 4.320 0.000 0.000 0.219 169 A C 1.962 179.590 177.584 0.075 0.000 1.169 169 A CA 1.664 53.752 52.037 0.084 0.000 0.635 169 A CB -0.685 18.345 19.000 0.051 0.000 0.810 169 A HN 0.614 nan 8.150 nan 0.000 0.446 170 Q N -0.509 119.323 119.800 0.053 0.000 2.050 170 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 170 Q C 1.780 177.811 176.000 0.051 0.000 0.980 170 Q CA 1.674 57.500 55.803 0.038 0.000 0.840 170 Q CB -0.170 28.581 28.738 0.021 0.000 0.898 170 Q HN 0.618 nan 8.270 nan 0.000 0.424 171 E N 0.732 120.981 120.200 0.082 0.000 2.110 171 E HA -0.180 4.170 4.350 0.000 0.000 0.193 171 E C 2.055 178.724 176.600 0.115 0.000 0.988 171 E CA 0.613 57.076 56.400 0.105 0.000 0.804 171 E CB -0.325 29.471 29.700 0.159 0.000 0.745 171 E HN 0.389 nan 8.360 nan 0.000 0.458 172 L N 0.940 122.266 121.223 0.172 0.000 2.046 172 L HA -0.111 4.229 4.340 0.000 0.000 0.208 172 L C 2.181 179.051 176.870 -0.001 0.000 1.077 172 L CA 1.914 56.785 54.840 0.051 0.000 0.747 172 L CB -1.043 41.089 42.059 0.120 0.000 0.896 172 L HN -0.001 nan 8.230 nan 0.000 0.432 173 A N 0.152 122.986 122.820 0.024 0.000 1.902 173 A HA -0.232 4.089 4.320 0.000 0.000 0.217 173 A C 2.316 179.897 177.584 -0.005 0.000 1.181 173 A CA 1.526 53.567 52.037 0.006 0.000 0.623 173 A CB -0.503 18.504 19.000 0.011 0.000 0.818 173 A HN 0.466 nan 8.150 nan 0.000 0.443 174 R N -0.875 119.624 120.500 -0.003 0.000 2.094 174 R HA -0.171 4.169 4.340 0.000 0.000 0.239 174 R C 1.920 178.208 176.300 -0.019 0.000 1.137 174 R CA 1.736 57.828 56.100 -0.014 0.000 0.943 174 R CB -0.617 29.676 30.300 -0.011 0.000 0.850 174 R HN 0.486 nan 8.270 nan 0.000 0.433 175 I N 0.771 121.323 120.570 -0.030 0.000 2.226 175 I HA -0.214 3.957 4.170 0.000 0.000 0.245 175 I C 2.490 178.585 176.117 -0.035 0.000 1.100 175 I CA 1.408 62.680 61.300 -0.046 0.000 1.374 175 I CB -0.954 36.987 38.000 -0.098 0.000 1.057 175 I HN 0.162 nan 8.210 nan 0.000 0.413 176 A N 1.066 123.862 122.820 -0.040 0.000 1.933 176 A HA -0.265 4.056 4.320 0.000 0.000 0.218 176 A C 2.242 179.827 177.584 0.002 0.000 1.175 176 A CA 2.282 54.304 52.037 -0.024 0.000 0.628 176 A CB -0.627 18.358 19.000 -0.024 0.000 0.814 176 A HN 0.538 nan 8.150 nan 0.000 0.444 177 K N -0.086 120.317 120.400 0.005 0.000 2.116 177 K HA 0.299 4.619 4.320 0.000 0.000 0.203 177 K C 1.792 178.428 176.600 0.061 0.000 1.052 177 K CA 1.479 57.779 56.287 0.022 0.000 0.952 177 K CB -0.639 31.858 32.500 -0.005 0.000 0.729 177 K HN 0.205 nan 8.250 nan 0.000 0.446 178 A N 1.259 124.107 122.820 0.046 0.000 1.930 178 A HA 0.138 4.458 4.320 0.000 0.000 0.217 178 A C 2.481 180.134 177.584 0.115 0.000 1.175 178 A CA 1.508 53.603 52.037 0.097 0.000 0.627 178 A CB -0.934 18.092 19.000 0.044 0.000 0.815 178 A HN 0.468 nan 8.150 nan 0.000 0.443 179 A N -0.827 122.025 122.820 0.053 0.000 1.898 179 A HA -0.058 4.262 4.320 0.000 0.000 0.216 179 A C 2.304 179.907 177.584 0.031 0.000 1.181 179 A CA 2.226 54.281 52.037 0.029 0.000 0.620 179 A CB -1.199 17.805 19.000 0.006 0.000 0.819 179 A HN 0.413 nan 8.150 nan 0.000 0.442 180 T N -0.667 113.917 114.554 0.050 0.000 2.737 180 T HA -0.117 4.233 4.350 0.000 0.000 0.265 180 T C 1.637 176.378 174.700 0.069 0.000 1.038 180 T CA 1.523 63.650 62.100 0.046 0.000 1.144 180 T CB -0.407 68.493 68.868 0.053 0.000 0.866 180 T HN 0.463 nan 8.240 nan 0.000 0.434 181 F N 2.507 122.441 119.950 -0.026 0.000 2.095 181 F HA -0.020 4.507 4.527 0.000 0.000 0.298 181 F C 2.447 178.229 175.800 -0.030 0.000 1.104 181 F CA 0.900 58.884 58.000 -0.026 0.000 1.232 181 F CB -0.851 38.134 39.000 -0.024 0.000 0.987 181 F HN 0.144 nan 8.300 nan 0.000 0.475 182 A N 0.587 123.325 122.820 -0.136 0.000 1.908 182 A HA -0.099 4.222 4.320 0.000 0.000 0.218 182 A C 2.468 179.903 177.584 -0.248 0.000 1.181 182 A CA 2.076 53.969 52.037 -0.240 0.000 0.627 182 A CB -1.651 17.304 19.000 -0.076 0.000 0.818 182 A HN 0.544 nan 8.150 nan 0.000 0.445 183 A N 0.375 123.101 122.820 -0.157 0.000 1.908 183 A HA -0.131 4.189 4.320 0.000 0.000 0.218 183 A C 2.489 179.977 177.584 -0.159 0.000 1.181 183 A CA 2.464 54.419 52.037 -0.137 0.000 0.627 183 A CB -1.075 17.877 19.000 -0.080 0.000 0.818 183 A HN 1.129 nan 8.150 nan 0.000 0.445 184 S N -0.989 114.602 115.700 -0.180 0.000 2.442 184 S HA -0.048 4.422 4.470 0.000 0.000 0.236 184 S C 1.382 175.850 174.600 -0.220 0.000 1.007 184 S CA 1.397 59.497 58.200 -0.167 0.000 0.965 184 S CB -0.321 62.800 63.200 -0.131 0.000 0.773 184 S HN 0.224 nan 8.310 nan 0.000 0.504 185 L N 1.291 122.320 121.223 -0.323 0.000 2.591 185 L HA 0.411 4.751 4.340 0.000 0.000 0.228 185 L C 1.818 178.570 176.870 -0.197 0.000 1.133 185 L CA 0.858 55.520 54.840 -0.295 0.000 0.880 185 L CB -0.534 41.274 42.059 -0.419 0.000 1.033 185 L HN 0.596 nan 8.230 nan 0.000 0.450 186 G N -0.626 108.067 108.800 -0.179 0.000 2.141 186 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 186 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 186 G C 0.261 175.055 174.900 -0.176 0.000 0.982 186 G CA -0.008 45.001 45.100 -0.152 0.000 0.662 186 G HN 0.220 nan 8.290 nan 0.000 0.527 187 L N 0.967 122.074 121.223 -0.192 0.000 2.281 187 L HA 0.385 4.726 4.340 0.000 0.000 0.285 187 L C 0.858 177.575 176.870 -0.256 0.000 1.074 187 L CA -0.612 54.106 54.840 -0.204 0.000 0.817 187 L CB 0.971 42.936 42.059 -0.157 0.000 1.168 187 L HN 0.051 nan 8.230 nan 0.000 0.434 188 K N 2.502 122.640 120.400 -0.437 0.000 2.350 188 K HA 0.334 4.655 4.320 0.000 0.000 0.279 188 K C -0.571 175.833 176.600 -0.328 0.000 1.027 188 K CA -0.263 55.673 56.287 -0.586 0.000 0.969 188 K CB 1.856 33.507 32.500 -1.415 0.000 0.954 188 K HN 0.280 nan 8.250 nan 0.000 0.474 189 V N 3.630 123.482 119.914 -0.103 0.000 2.604 189 V HA 0.381 4.502 4.120 0.000 0.000 0.305 189 V C -1.087 175.106 176.094 0.165 0.000 1.043 189 V CA -0.609 61.719 62.300 0.047 0.000 0.888 189 V CB 1.551 33.381 31.823 0.012 0.000 0.995 189 V HN 0.775 nan 8.190 nan 0.000 0.429 190 N N 3.644 122.457 118.700 0.188 0.000 2.701 190 N HA 0.975 5.715 4.740 0.000 0.000 0.290 190 N C -0.696 174.878 175.510 0.106 0.000 1.338 190 N CA 0.045 53.193 53.050 0.164 0.000 0.799 190 N CB 2.160 40.748 38.487 0.168 0.000 1.491 190 N HN 1.048 nan 8.380 nan 0.000 0.540 191 A N -1.380 121.495 122.820 0.091 0.000 2.540 191 A HA 0.823 5.143 4.320 0.000 0.000 0.291 191 A C -1.193 176.461 177.584 0.117 0.000 1.083 191 A CA -0.097 52.002 52.037 0.103 0.000 0.650 191 A CB 1.173 20.203 19.000 0.051 0.000 1.292 191 A HN 1.047 nan 8.150 nan 0.000 0.435 192 G N 0.188 109.097 108.800 0.181 0.000 2.661 192 G HA2 0.550 4.510 3.960 0.000 0.000 0.262 192 G HA3 0.550 4.510 3.960 0.000 0.000 0.262 192 G C -1.294 173.781 174.900 0.292 0.000 1.310 192 G CA 0.074 45.275 45.100 0.169 0.000 1.160 192 G HN 2.173 nan 8.290 nan 0.000 0.598 193 H N 0.882 120.072 119.070 0.201 0.000 3.351 193 H HA 0.457 5.013 4.556 0.000 0.000 0.334 193 H C 0.818 176.288 175.328 0.237 0.000 1.557 193 H CA 0.668 56.859 56.048 0.238 0.000 1.622 193 H CB 0.867 30.874 29.762 0.407 0.000 2.460 193 H HN 2.254 nan 8.280 nan 0.000 0.344 194 G N 3.824 112.699 108.800 0.125 0.000 2.176 194 G HA2 -0.259 3.702 3.960 0.000 0.000 0.253 194 G HA3 -0.259 3.702 3.960 0.000 0.000 0.253 194 G C 0.323 175.318 174.900 0.158 0.000 0.979 194 G CA 0.269 45.480 45.100 0.185 0.000 0.641 194 G HN 0.481 nan 8.290 nan 0.000 0.530 195 L N 1.831 123.137 121.223 0.138 0.000 2.453 195 L HA 0.508 4.849 4.340 0.000 0.000 0.272 195 L C 1.319 178.202 176.870 0.023 0.000 1.182 195 L CA 0.722 55.627 54.840 0.109 0.000 0.858 195 L CB 0.786 42.890 42.059 0.075 0.000 1.120 195 L HN 0.486 nan 8.230 nan 0.000 0.474 196 T N -1.781 112.786 114.554 0.021 0.000 2.858 196 T HA 0.316 4.666 4.350 0.000 0.000 0.285 196 T C 0.774 175.396 174.700 -0.130 0.000 1.052 196 T CA -0.597 61.487 62.100 -0.027 0.000 1.009 196 T CB 0.640 69.577 68.868 0.114 0.000 1.241 196 T HN 0.336 nan 8.240 nan 0.000 0.542 197 Y N -0.337 119.895 120.300 -0.113 0.000 2.497 197 Y HA 0.042 4.592 4.550 0.000 0.000 0.292 197 Y C 2.178 177.869 175.900 -0.348 0.000 1.137 197 Y CA 1.253 59.199 58.100 -0.256 0.000 1.285 197 Y CB -0.560 37.673 38.460 -0.379 0.000 0.991 197 Y HN 0.774 nan 8.280 nan 0.000 0.556 198 H N -1.633 117.526 119.070 0.148 0.000 2.622 198 H HA 0.134 4.691 4.556 0.000 0.000 0.269 198 H C 1.079 176.456 175.328 0.082 0.000 0.977 198 H CA 0.576 56.684 56.048 0.101 0.000 1.179 198 H CB 0.184 29.993 29.762 0.079 0.000 1.458 198 H HN 0.481 nan 8.280 nan 0.000 0.531 199 N N -0.561 118.241 118.700 0.170 0.000 2.143 199 N HA -0.012 4.729 4.740 0.000 0.000 0.222 199 N C 0.929 176.592 175.510 0.254 0.000 1.264 199 N CA 0.164 53.340 53.050 0.209 0.000 0.897 199 N CB 0.427 38.995 38.487 0.134 0.000 1.092 199 N HN 0.039 nan 8.380 nan 0.000 0.516 200 V N 1.852 121.839 119.914 0.121 0.000 2.548 200 V HA -0.117 4.003 4.120 0.000 0.000 0.249 200 V C 2.186 178.304 176.094 0.040 0.000 1.055 200 V CA 1.657 63.993 62.300 0.060 0.000 1.065 200 V CB -0.416 31.386 31.823 -0.035 0.000 0.681 200 V HN 0.206 nan 8.190 nan 0.000 0.462 201 K N 0.252 120.683 120.400 0.052 0.000 2.063 201 K HA -0.171 4.149 4.320 0.000 0.000 0.208 201 K C 2.256 178.874 176.600 0.031 0.000 1.048 201 K CA 1.587 57.896 56.287 0.037 0.000 0.928 201 K CB -0.495 32.034 32.500 0.048 0.000 0.713 201 K HN 0.571 nan 8.250 nan 0.000 0.442 202 A N 1.465 124.322 122.820 0.063 0.000 1.933 202 A HA -0.160 4.160 4.320 0.000 0.000 0.218 202 A C 2.037 179.582 177.584 -0.065 0.000 1.175 202 A CA 1.267 53.325 52.037 0.033 0.000 0.628 202 A CB -0.359 18.715 19.000 0.124 0.000 0.814 202 A HN 0.110 nan 8.150 nan 0.000 0.444 203 I N -0.373 120.130 120.570 -0.113 0.000 2.277 203 I HA -0.127 4.043 4.170 0.000 0.000 0.243 203 I C 2.939 179.007 176.117 -0.081 0.000 1.094 203 I CA 1.291 62.489 61.300 -0.170 0.000 1.393 203 I CB -1.664 36.216 38.000 -0.199 0.000 1.078 203 I HN 0.339 nan 8.210 nan 0.000 0.417 204 A N 1.061 123.853 122.820 -0.047 0.000 1.978 204 A HA -0.137 4.183 4.320 0.000 0.000 0.220 204 A C 2.467 180.036 177.584 -0.025 0.000 1.170 204 A CA 1.861 53.879 52.037 -0.032 0.000 0.636 204 A CB -0.690 18.296 19.000 -0.024 0.000 0.810 204 A HN 0.421 nan 8.150 nan 0.000 0.448 205 A N -0.416 122.391 122.820 -0.022 0.000 2.121 205 A HA 0.145 4.466 4.320 0.000 0.000 0.218 205 A C 1.005 178.579 177.584 -0.017 0.000 1.154 205 A CA 0.284 52.313 52.037 -0.013 0.000 0.679 205 A CB -0.559 18.438 19.000 -0.005 0.000 0.795 205 A HN 0.488 nan 8.150 nan 0.000 0.458 206 I N 0.866 121.419 120.570 -0.029 0.000 2.671 206 I HA 0.015 4.185 4.170 0.000 0.000 0.285 206 I C -1.447 174.663 176.117 -0.012 0.000 1.148 206 I CA -1.288 59.997 61.300 -0.025 0.000 1.386 206 I CB 0.909 38.884 38.000 -0.041 0.000 1.406 206 I HN 0.088 nan 8.210 nan 0.000 0.540 207 P HA -0.213 nan 4.420 nan 0.000 0.216 207 P C 1.055 178.360 177.300 0.008 0.000 1.154 207 P CA 1.358 64.459 63.100 0.002 0.000 0.865 207 P CB 0.244 31.945 31.700 0.002 0.000 0.789 208 E N -1.734 118.469 120.200 0.007 0.000 2.150 208 E HA -0.052 4.298 4.350 0.000 0.000 0.193 208 E C 0.647 177.269 176.600 0.036 0.000 0.985 208 E CA 0.515 56.922 56.400 0.012 0.000 0.814 208 E CB -0.647 29.053 29.700 -0.000 0.000 0.752 208 E HN 0.155 nan 8.360 nan 0.000 0.466 209 M N 0.915 120.534 119.600 0.031 0.000 2.255 209 M HA -0.101 4.379 4.480 0.000 0.000 0.356 209 M C 1.266 177.621 176.300 0.092 0.000 1.338 209 M CA 1.041 56.372 55.300 0.052 0.000 0.962 209 M CB 0.061 32.669 32.600 0.013 0.000 1.877 209 M HN 0.231 nan 8.290 nan 0.000 0.463 210 H N 1.805 120.902 119.070 0.046 0.000 2.460 210 H HA 0.288 4.844 4.556 0.000 0.000 0.297 210 H C -0.305 175.051 175.328 0.047 0.000 1.023 210 H CA 0.659 56.751 56.048 0.073 0.000 1.321 210 H CB 1.079 30.942 29.762 0.167 0.000 1.455 210 H HN 0.754 nan 8.280 nan 0.000 0.539 211 E N 0.616 120.835 120.200 0.032 0.000 2.335 211 E HA 0.336 4.686 4.350 0.000 0.000 0.280 211 E C -1.608 174.978 176.600 -0.024 0.000 0.918 211 E CA -0.540 55.815 56.400 -0.074 0.000 0.765 211 E CB 2.136 31.773 29.700 -0.104 0.000 1.218 211 E HN 0.190 nan 8.360 nan 0.000 0.425 212 L N 3.534 124.727 121.223 -0.050 0.000 2.296 212 L HA 0.494 4.834 4.340 0.000 0.000 0.286 212 L C -0.288 176.556 176.870 -0.042 0.000 1.023 212 L CA -0.975 53.849 54.840 -0.027 0.000 0.812 212 L CB 1.352 43.391 42.059 -0.033 0.000 1.223 212 L HN 0.422 nan 8.230 nan 0.000 0.421 213 N N 4.968 123.657 118.700 -0.020 0.000 2.485 213 N HA 0.525 5.266 4.740 0.000 0.000 0.243 213 N C -0.806 174.688 175.510 -0.026 0.000 0.987 213 N CA -0.153 52.874 53.050 -0.038 0.000 0.940 213 N CB 1.836 40.301 38.487 -0.037 0.000 1.122 213 N HN 0.455 nan 8.380 nan 0.000 0.509 214 I N -0.001 120.539 120.570 -0.049 0.000 2.603 214 I HA 0.495 4.665 4.170 0.000 0.000 0.300 214 I C 1.169 177.258 176.117 -0.048 0.000 1.017 214 I CA -0.585 60.684 61.300 -0.052 0.000 1.098 214 I CB 2.325 40.273 38.000 -0.087 0.000 1.279 214 I HN 0.467 nan 8.210 nan 0.000 0.437 215 G N 1.481 110.268 108.800 -0.021 0.000 2.509 215 G HA2 -0.022 3.939 3.960 0.000 0.000 0.168 215 G HA3 -0.022 3.939 3.960 0.000 0.000 0.168 215 G C 1.233 176.207 174.900 0.123 0.000 1.415 215 G CA 0.116 45.231 45.100 0.025 0.000 0.686 215 G HN 0.671 nan 8.290 nan 0.000 0.677 216 H N 1.213 120.362 119.070 0.131 0.000 2.321 216 H HA -0.162 4.394 4.556 0.000 0.000 0.295 216 H C 2.734 178.078 175.328 0.027 0.000 1.102 216 H CA 2.067 58.179 56.048 0.106 0.000 1.266 216 H CB -0.059 29.703 29.762 0.001 0.000 1.363 216 H HN 0.294 nan 8.280 nan 0.000 0.492 217 A N 0.966 123.776 122.820 -0.016 0.000 1.908 217 A HA -0.153 4.167 4.320 0.000 0.000 0.218 217 A C 2.705 180.318 177.584 0.048 0.000 1.181 217 A CA 1.697 53.719 52.037 -0.024 0.000 0.627 217 A CB -0.769 18.213 19.000 -0.031 0.000 0.818 217 A HN 0.471 nan 8.150 nan 0.000 0.445 218 I N -0.460 120.116 120.570 0.010 0.000 2.252 218 I HA -0.214 3.956 4.170 0.000 0.000 0.245 218 I C 2.156 178.309 176.117 0.061 0.000 1.102 218 I CA 1.212 62.567 61.300 0.091 0.000 1.385 218 I CB -0.277 37.736 38.000 0.022 0.000 1.064 218 I HN 0.282 nan 8.210 nan 0.000 0.414 219 I N 0.614 121.183 120.570 -0.002 0.000 2.546 219 I HA -0.123 4.047 4.170 0.000 0.000 0.255 219 I C 2.544 178.615 176.117 -0.077 0.000 1.163 219 I CA 1.200 62.492 61.300 -0.014 0.000 1.457 219 I CB -0.736 37.283 38.000 0.032 0.000 1.092 219 I HN 0.245 nan 8.210 nan 0.000 0.434 220 G N 0.830 109.521 108.800 -0.182 0.000 2.448 220 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 220 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 220 G C 1.767 176.618 174.900 -0.080 0.000 1.135 220 G CA 0.365 45.346 45.100 -0.198 0.000 0.784 220 G HN 0.210 nan 8.290 nan 0.000 0.543 221 R N 0.959 121.445 120.500 -0.023 0.000 2.080 221 R HA 0.297 4.638 4.340 0.000 0.000 0.222 221 R C 2.710 178.984 176.300 -0.043 0.000 1.107 221 R CA 1.557 57.628 56.100 -0.048 0.000 0.980 221 R CB -0.866 29.390 30.300 -0.073 0.000 0.879 221 R HN 0.136 nan 8.270 nan 0.000 0.439 222 A N 0.749 123.565 122.820 -0.007 0.000 1.903 222 A HA -0.191 4.129 4.320 0.000 0.000 0.219 222 A C 2.240 179.818 177.584 -0.010 0.000 1.191 222 A CA 2.287 54.323 52.037 -0.001 0.000 0.638 222 A CB -1.270 17.741 19.000 0.017 0.000 0.823 222 A HN 0.362 nan 8.150 nan 0.000 0.451 223 V N -3.190 116.716 119.914 -0.014 0.000 2.688 223 V HA -0.265 3.856 4.120 0.000 0.000 0.256 223 V C 2.117 178.202 176.094 -0.015 0.000 1.084 223 V CA 2.127 64.422 62.300 -0.009 0.000 1.103 223 V CB -0.904 30.913 31.823 -0.010 0.000 0.688 223 V HN 0.450 nan 8.190 nan 0.000 0.480 224 M N 1.813 121.396 119.600 -0.028 0.000 2.398 224 M HA 0.075 4.555 4.480 0.000 0.000 0.261 224 M C 2.342 178.622 176.300 -0.033 0.000 1.125 224 M CA 2.216 57.497 55.300 -0.032 0.000 1.183 224 M CB -1.492 31.081 32.600 -0.045 0.000 1.322 224 M HN 0.689 nan 8.290 nan 0.000 0.467 225 T N -2.025 112.504 114.554 -0.043 0.000 3.040 225 T HA 0.470 4.820 4.350 0.000 0.000 0.250 225 T C 0.864 175.549 174.700 -0.024 0.000 1.058 225 T CA 0.438 62.514 62.100 -0.041 0.000 0.988 225 T CB -0.053 68.775 68.868 -0.066 0.000 0.993 225 T HN 0.598 nan 8.240 nan 0.000 0.519 226 G N 0.638 109.430 108.800 -0.014 0.000 2.712 226 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 226 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 226 G C 0.132 175.036 174.900 0.007 0.000 1.181 226 G CA -0.255 44.845 45.100 -0.001 0.000 0.762 226 G HN 0.280 nan 8.290 nan 0.000 0.641 227 L N 0.850 122.084 121.223 0.018 0.000 2.046 227 L HA -0.076 4.265 4.340 0.000 0.000 0.208 227 L C 3.054 179.942 176.870 0.030 0.000 1.077 227 L CA 2.552 57.409 54.840 0.028 0.000 0.747 227 L CB -0.304 41.775 42.059 0.034 0.000 0.896 227 L HN 0.884 nan 8.230 nan 0.000 0.432 228 K N -0.017 120.398 120.400 0.025 0.000 2.020 228 K HA -0.260 4.061 4.320 0.000 0.000 0.212 228 K C 1.602 178.216 176.600 0.023 0.000 1.050 228 K CA 2.300 58.602 56.287 0.025 0.000 0.929 228 K CB -0.044 32.468 32.500 0.019 0.000 0.714 228 K HN 0.301 nan 8.250 nan 0.000 0.443 229 D N -0.059 120.349 120.400 0.013 0.000 2.178 229 D HA -0.093 4.547 4.640 0.000 0.000 0.202 229 D C 1.740 178.053 176.300 0.021 0.000 0.974 229 D CA 1.182 55.186 54.000 0.006 0.000 0.841 229 D CB -0.216 40.574 40.800 -0.016 0.000 0.953 229 D HN 0.379 nan 8.370 nan 0.000 0.478 230 A N 0.588 123.427 122.820 0.032 0.000 1.877 230 A HA -0.133 4.188 4.320 0.000 0.000 0.216 230 A C 2.493 180.182 177.584 0.175 0.000 1.186 230 A CA 1.236 53.331 52.037 0.098 0.000 0.620 230 A CB -0.727 18.329 19.000 0.093 0.000 0.822 230 A HN 0.143 nan 8.150 nan 0.000 0.443 231 V N -0.183 119.787 119.914 0.093 0.000 2.307 231 V HA -0.204 3.916 4.120 0.000 0.000 0.245 231 V C 3.080 179.209 176.094 0.059 0.000 1.045 231 V CA 1.857 64.195 62.300 0.062 0.000 1.024 231 V CB -1.313 30.529 31.823 0.031 0.000 0.651 231 V HN 0.613 nan 8.190 nan 0.000 0.449 232 A N 0.209 123.059 122.820 0.050 0.000 1.892 232 A HA -0.319 4.001 4.320 0.000 0.000 0.218 232 A C 2.195 179.813 177.584 0.057 0.000 1.188 232 A CA 2.379 54.439 52.037 0.039 0.000 0.631 232 A CB -0.619 18.397 19.000 0.027 0.000 0.822 232 A HN 0.609 nan 8.150 nan 0.000 0.447 233 E N -0.841 119.414 120.200 0.091 0.000 2.058 233 E HA -0.241 4.109 4.350 0.000 0.000 0.194 233 E C 1.878 178.587 176.600 0.181 0.000 0.997 233 E CA 1.969 58.446 56.400 0.128 0.000 0.801 233 E CB -0.344 29.427 29.700 0.119 0.000 0.746 233 E HN 0.470 nan 8.360 nan 0.000 0.450 234 M N 0.251 119.975 119.600 0.207 0.000 2.132 234 M HA -0.039 4.441 4.480 0.000 0.000 0.263 234 M C 1.938 178.229 176.300 -0.015 0.000 1.065 234 M CA 1.685 56.990 55.300 0.009 0.000 1.122 234 M CB -0.293 32.207 32.600 -0.166 0.000 1.365 234 M HN -0.026 nan 8.290 nan 0.000 0.411 235 K N 0.009 120.410 120.400 0.001 0.000 2.063 235 K HA -0.154 4.166 4.320 0.000 0.000 0.208 235 K C 2.222 178.820 176.600 -0.003 0.000 1.048 235 K CA 1.782 58.062 56.287 -0.012 0.000 0.928 235 K CB -0.454 32.041 32.500 -0.007 0.000 0.713 235 K HN 0.424 nan 8.250 nan 0.000 0.442 236 R N 0.005 120.513 120.500 0.014 0.000 2.081 236 R HA -0.061 4.279 4.340 0.000 0.000 0.235 236 R C 2.200 178.508 176.300 0.014 0.000 1.131 236 R CA 1.507 57.616 56.100 0.015 0.000 0.960 236 R CB -0.303 30.010 30.300 0.023 0.000 0.856 236 R HN 0.213 nan 8.270 nan 0.000 0.436 237 L N 0.132 121.368 121.223 0.022 0.000 2.083 237 L HA -0.204 4.136 4.340 0.000 0.000 0.209 237 L C 2.627 179.497 176.870 0.001 0.000 1.083 237 L CA 1.404 56.255 54.840 0.018 0.000 0.752 237 L CB -0.320 41.755 42.059 0.027 0.000 0.899 237 L HN 0.328 nan 8.230 nan 0.000 0.433 238 M N -0.594 118.997 119.600 -0.014 0.000 2.099 238 M HA -0.212 4.268 4.480 0.000 0.000 0.262 238 M C 2.265 178.555 176.300 -0.017 0.000 1.067 238 M CA 1.757 57.043 55.300 -0.024 0.000 1.124 238 M CB -0.333 32.243 32.600 -0.040 0.000 1.353 238 M HN 0.215 nan 8.290 nan 0.000 0.410 239 L N -0.492 120.723 121.223 -0.014 0.000 2.141 239 L HA -0.172 4.169 4.340 0.000 0.000 0.209 239 L C 2.177 179.044 176.870 -0.004 0.000 1.094 239 L CA 1.126 55.959 54.840 -0.011 0.000 0.763 239 L CB -0.670 41.383 42.059 -0.009 0.000 0.908 239 L HN 0.366 nan 8.230 nan 0.000 0.437 240 E N 0.318 120.519 120.200 0.002 0.000 2.072 240 E HA -0.190 4.160 4.350 0.000 0.000 0.191 240 E C 2.324 178.929 176.600 0.007 0.000 0.985 240 E CA 1.146 57.550 56.400 0.007 0.000 0.801 240 E CB -0.076 29.632 29.700 0.013 0.000 0.750 240 E HN 0.484 nan 8.360 nan 0.000 0.452 241 A N 0.991 123.814 122.820 0.005 0.000 1.930 241 A HA -0.114 4.206 4.320 0.000 0.000 0.217 241 A C 2.042 179.627 177.584 0.001 0.000 1.175 241 A CA 0.957 52.997 52.037 0.006 0.000 0.627 241 A CB -0.115 18.888 19.000 0.004 0.000 0.815 241 A HN 0.001 nan 8.150 nan 0.000 0.443 242 R N -0.738 119.760 120.500 -0.004 0.000 2.127 242 R HA 0.145 4.485 4.340 0.000 0.000 0.217 242 R C 0.930 177.229 176.300 -0.002 0.000 1.074 242 R CA 1.034 57.131 56.100 -0.005 0.000 0.991 242 R CB -0.226 30.067 30.300 -0.012 0.000 0.895 242 R HN 0.532 nan 8.270 nan 0.000 0.450 243 G N 0.000 108.800 108.800 -0.001 0.000 5.446 243 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 243 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 243 G CA 0.000 45.101 45.100 0.001 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925