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_A 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 0.002 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 0.282 120.482 120.200 0.000 0.000 2.366 3 E HA 0.600 4.950 4.350 -0.000 0.000 0.266 3 E C -0.356 176.200 176.600 -0.073 0.000 1.051 3 E CA -0.397 55.986 56.400 -0.028 0.000 0.884 3 E CB 1.462 31.147 29.700 -0.025 0.000 1.006 3 E HN 0.308 nan 8.360 nan 0.000 0.417 4 L N 3.973 125.148 121.223 -0.079 0.000 2.325 4 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 4 L C -1.121 175.676 176.870 -0.121 0.000 1.004 4 L CA -0.741 54.036 54.840 -0.104 0.000 0.823 4 L CB 0.776 42.798 42.059 -0.062 0.000 1.236 4 L HN 0.602 nan 8.230 nan 0.000 0.415 5 L N 4.698 125.811 121.223 -0.183 0.000 2.375 5 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 5 L C -0.469 176.346 176.870 -0.092 0.000 1.058 5 L CA -0.711 54.043 54.840 -0.144 0.000 0.803 5 L CB 1.954 43.894 42.059 -0.199 0.000 1.212 5 L HN 0.501 nan 8.230 nan 0.000 0.451 6 L N 0.829 122.014 121.223 -0.063 0.000 2.349 6 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 6 L C -0.324 176.525 176.870 -0.035 0.000 0.996 6 L CA -0.294 54.518 54.840 -0.047 0.000 0.825 6 L CB 1.679 43.713 42.059 -0.042 0.000 1.243 6 L HN 0.687 nan 8.230 nan 0.000 0.412 7 G N 4.237 113.019 108.800 -0.030 0.000 2.368 7 G HA2 0.521 4.481 3.960 -0.000 0.000 0.320 7 G HA3 0.521 4.481 3.960 -0.000 0.000 0.320 7 G C -1.029 173.860 174.900 -0.019 0.000 1.158 7 G CA -0.300 44.788 45.100 -0.021 0.000 0.912 7 G HN 0.365 nan 8.290 nan 0.000 0.456 8 V N 3.779 123.683 119.914 -0.017 0.000 2.350 8 V HA 0.214 4.334 4.120 -0.000 0.000 0.276 8 V C 0.058 176.141 176.094 -0.017 0.000 1.028 8 V CA -1.245 61.046 62.300 -0.014 0.000 0.860 8 V CB 1.218 33.035 31.823 -0.010 0.000 0.990 8 V HN 0.745 nan 8.190 nan 0.000 0.453 9 N N 5.304 123.994 118.700 -0.015 0.000 2.411 9 N HA 0.209 4.949 4.740 -0.000 0.000 0.259 9 N C 0.537 176.020 175.510 -0.045 0.000 1.103 9 N CA -0.343 52.686 53.050 -0.036 0.000 0.954 9 N CB 1.230 39.696 38.487 -0.035 0.000 1.085 9 N HN 0.762 nan 8.380 nan 0.000 0.485 10 I N -0.173 120.358 120.570 -0.065 0.000 3.855 10 I HA 0.215 4.385 4.170 -0.000 0.000 0.327 10 I C 0.426 176.465 176.117 -0.131 0.000 1.359 10 I CA -0.386 60.879 61.300 -0.059 0.000 1.142 10 I CB 0.137 38.117 38.000 -0.034 0.000 1.041 10 I HN 0.112 nan 8.210 nan 0.000 0.403 11 D N 1.896 122.129 120.400 -0.280 0.000 2.133 11 D HA -0.228 4.412 4.640 -0.000 0.000 0.192 11 D C 1.820 177.837 176.300 -0.471 0.000 1.001 11 D CA 1.701 55.350 54.000 -0.586 0.000 0.844 11 D CB -0.374 39.787 40.800 -1.064 0.000 0.944 11 D HN 0.523 nan 8.370 nan 0.000 0.447 12 H N -0.155 118.838 119.070 -0.128 0.000 2.561 12 H HA -0.005 4.551 4.556 -0.000 0.000 0.278 12 H C 1.998 177.332 175.328 0.010 0.000 1.014 12 H CA 0.158 56.197 56.048 -0.015 0.000 1.211 12 H CB 0.247 30.058 29.762 0.082 0.000 1.365 12 H HN 0.189 nan 8.280 nan 0.000 0.594 13 I N 0.419 121.030 120.570 0.069 0.000 2.233 13 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 13 I C 2.547 178.700 176.117 0.061 0.000 1.093 13 I CA 0.895 62.234 61.300 0.066 0.000 1.380 13 I CB -1.083 36.942 38.000 0.042 0.000 1.067 13 I HN 0.106 nan 8.210 nan 0.000 0.413 14 A N 0.135 122.976 122.820 0.035 0.000 2.015 14 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 14 A C 2.352 179.991 177.584 0.093 0.000 1.163 14 A CA 1.920 53.989 52.037 0.055 0.000 0.646 14 A CB -0.894 18.142 19.000 0.060 0.000 0.806 14 A HN 0.396 nan 8.150 nan 0.000 0.448 15 T N 0.164 114.796 114.554 0.130 0.000 2.708 15 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 15 T C 1.814 176.579 174.700 0.109 0.000 1.037 15 T CA 1.626 63.829 62.100 0.171 0.000 1.146 15 T CB -0.338 68.703 68.868 0.287 0.000 0.865 15 T HN 0.348 nan 8.240 nan 0.000 0.435 16 L N 1.308 122.591 121.223 0.099 0.000 2.093 16 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 16 L C 2.422 179.314 176.870 0.036 0.000 1.085 16 L CA 1.657 56.539 54.840 0.070 0.000 0.755 16 L CB -0.649 41.457 42.059 0.079 0.000 0.904 16 L HN 0.080 nan 8.230 nan 0.000 0.435 17 R N -0.592 119.923 120.500 0.025 0.000 2.062 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 17 R C 1.852 178.121 176.300 -0.052 0.000 1.136 17 R CA 1.671 57.750 56.100 -0.035 0.000 0.948 17 R CB -0.234 30.054 30.300 -0.020 0.000 0.845 17 R HN 0.393 nan 8.270 nan 0.000 0.430 18 N N 0.740 119.435 118.700 -0.009 0.000 2.443 18 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 18 N C 1.299 176.801 175.510 -0.013 0.000 1.037 18 N CA 1.082 54.125 53.050 -0.012 0.000 0.896 18 N CB -0.200 38.295 38.487 0.012 0.000 0.959 18 N HN 0.326 nan 8.380 nan 0.000 0.442 19 A N 0.006 122.826 122.820 -0.002 0.000 2.125 19 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 19 A C 1.162 178.736 177.584 -0.018 0.000 1.156 19 A CA 1.160 53.198 52.037 0.002 0.000 0.671 19 A CB 0.115 19.126 19.000 0.017 0.000 0.794 19 A HN 0.019 nan 8.150 nan 0.000 0.459 20 R N -3.310 117.162 120.500 -0.046 0.000 2.905 20 R HA 0.458 4.798 4.340 -0.000 0.000 0.260 20 R C 0.871 177.120 176.300 -0.086 0.000 1.086 20 R CA -0.024 56.036 56.100 -0.066 0.000 0.978 20 R CB 0.643 30.885 30.300 -0.097 0.000 1.215 20 R HN 0.076 nan 8.270 nan 0.000 0.480 21 G N 0.175 108.925 108.800 -0.083 0.000 3.181 21 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 21 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 21 G C 0.577 175.404 174.900 -0.122 0.000 1.182 21 G CA 0.327 45.380 45.100 -0.078 0.000 0.791 21 G HN 0.611 nan 8.290 nan 0.000 0.537 22 T N -2.769 111.654 114.554 -0.219 0.000 2.667 22 T HA 0.449 4.799 4.350 -0.000 0.000 0.305 22 T C 1.451 175.971 174.700 -0.301 0.000 1.022 22 T CA 0.366 62.238 62.100 -0.379 0.000 0.995 22 T CB 1.574 69.873 68.868 -0.950 0.000 1.026 22 T HN 0.222 nan 8.240 nan 0.000 0.527 23 A N -0.036 122.611 122.820 -0.289 0.000 2.288 23 A HA 0.383 4.703 4.320 -0.000 0.000 0.216 23 A C 0.314 177.879 177.584 -0.033 0.000 1.199 23 A CA -0.409 51.574 52.037 -0.091 0.000 0.891 23 A CB -0.309 18.703 19.000 0.019 0.000 0.923 23 A HN 0.877 nan 8.150 nan 0.000 0.500 24 Y N -0.846 119.468 120.300 0.025 0.000 2.446 24 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 24 Y C -2.995 172.922 175.900 0.029 0.000 1.055 24 Y CA -4.226 53.890 58.100 0.027 0.000 1.101 24 Y CB 0.624 39.098 38.460 0.023 0.000 1.221 24 Y HN -0.098 nan 8.280 nan 0.000 0.460 25 P HA 0.042 nan 4.420 nan 0.000 0.279 25 P C -0.950 176.420 177.300 0.117 0.000 1.239 25 P CA -0.065 63.148 63.100 0.188 0.000 0.789 25 P CB 1.532 33.315 31.700 0.139 0.000 0.933 26 D N 3.485 123.957 120.400 0.119 0.000 2.249 26 D HA 0.180 4.820 4.640 -0.000 0.000 0.246 26 D C -1.604 174.742 176.300 0.077 0.000 1.114 26 D CA -2.320 51.733 54.000 0.089 0.000 0.854 26 D CB 1.167 42.026 40.800 0.099 0.000 1.132 26 D HN 0.072 nan 8.370 nan 0.000 0.461 27 P HA -0.145 nan 4.420 nan 0.000 0.217 27 P C 1.575 178.897 177.300 0.036 0.000 1.148 27 P CA 0.525 63.646 63.100 0.034 0.000 0.828 27 P CB 0.419 32.127 31.700 0.014 0.000 0.783 28 V N -0.123 119.824 119.914 0.055 0.000 2.332 28 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 28 V C 2.653 178.853 176.094 0.176 0.000 1.055 28 V CA 2.054 64.398 62.300 0.074 0.000 1.038 28 V CB -1.169 30.727 31.823 0.122 0.000 0.651 28 V HN 0.229 nan 8.190 nan 0.000 0.450 29 Q N -0.221 119.694 119.800 0.191 0.000 2.046 29 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 29 Q C 2.295 178.411 176.000 0.194 0.000 0.975 29 Q CA 1.823 57.767 55.803 0.235 0.000 0.836 29 Q CB -0.288 28.534 28.738 0.141 0.000 0.896 29 Q HN 0.618 nan 8.270 nan 0.000 0.428 30 A N 0.917 123.804 122.820 0.111 0.000 1.908 30 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 30 A C 2.298 179.913 177.584 0.053 0.000 1.181 30 A CA 1.786 53.868 52.037 0.076 0.000 0.627 30 A CB -1.057 17.972 19.000 0.050 0.000 0.818 30 A HN 0.577 nan 8.150 nan 0.000 0.445 31 A N -0.880 121.940 122.820 0.000 0.000 1.883 31 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 31 A C 2.003 179.533 177.584 -0.091 0.000 1.186 31 A CA 1.648 53.629 52.037 -0.095 0.000 0.624 31 A CB -0.887 17.985 19.000 -0.213 0.000 0.822 31 A HN 0.503 nan 8.150 nan 0.000 0.444 32 F N 0.095 120.051 119.950 0.010 0.000 2.095 32 F HA -0.209 4.318 4.527 0.000 0.000 0.298 32 F C 2.276 178.081 175.800 0.008 0.000 1.104 32 F CA 1.162 59.167 58.000 0.008 0.000 1.232 32 F CB -0.294 38.711 39.000 0.009 0.000 0.987 32 F HN 0.127 nan 8.300 nan 0.000 0.475 33 I N 0.387 121.082 120.570 0.209 0.000 2.127 33 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 33 I C 2.694 178.857 176.117 0.078 0.000 1.075 33 I CA 1.714 63.085 61.300 0.119 0.000 1.334 33 I CB -1.939 36.115 38.000 0.090 0.000 1.040 33 I HN 0.107 nan 8.210 nan 0.000 0.405 34 A N 0.362 123.215 122.820 0.056 0.000 1.902 34 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 34 A C 2.204 179.801 177.584 0.023 0.000 1.181 34 A CA 1.448 53.503 52.037 0.031 0.000 0.623 34 A CB -0.679 18.329 19.000 0.014 0.000 0.818 34 A HN 0.501 nan 8.150 nan 0.000 0.443 35 E N -0.449 119.761 120.200 0.016 0.000 2.204 35 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 35 E C 1.584 178.203 176.600 0.032 0.000 0.990 35 E CA 1.220 57.624 56.400 0.008 0.000 0.821 35 E CB -0.118 29.572 29.700 -0.017 0.000 0.750 35 E HN 0.752 nan 8.360 nan 0.000 0.477 36 Q N -1.065 118.768 119.800 0.055 0.000 2.247 36 Q HA 0.221 4.561 4.340 -0.000 0.000 0.204 36 Q C 0.872 176.895 176.000 0.038 0.000 0.872 36 Q CA 0.056 55.891 55.803 0.053 0.000 0.951 36 Q CB 1.138 29.920 28.738 0.074 0.000 1.099 36 Q HN 0.092 nan 8.270 nan 0.000 0.501 37 A N -0.446 122.394 122.820 0.034 0.000 2.508 37 A HA 0.558 4.878 4.320 -0.000 0.000 0.257 37 A C 1.102 178.699 177.584 0.021 0.000 1.226 37 A CA 0.416 52.470 52.037 0.028 0.000 0.947 37 A CB 0.535 19.556 19.000 0.034 0.000 1.079 37 A HN 0.310 nan 8.150 nan 0.000 0.531 38 G N -1.789 107.019 108.800 0.014 0.000 2.273 38 G HA2 0.260 4.220 3.960 -0.000 0.000 0.162 38 G HA3 0.260 4.220 3.960 -0.000 0.000 0.162 38 G C 0.319 175.217 174.900 -0.004 0.000 1.006 38 G CA -0.053 45.049 45.100 0.005 0.000 0.704 38 G HN 1.400 nan 8.290 nan 0.000 0.487 39 A N 0.694 123.513 122.820 -0.002 0.000 2.362 39 A HA 0.597 4.917 4.320 -0.000 0.000 0.276 39 A C 0.781 178.357 177.584 -0.013 0.000 1.153 39 A CA 0.342 52.373 52.037 -0.010 0.000 0.813 39 A CB 0.356 19.351 19.000 -0.009 0.000 1.081 39 A HN 0.133 nan 8.150 nan 0.000 0.507 40 D N 1.692 122.081 120.400 -0.018 0.000 2.350 40 D HA 0.249 4.889 4.640 -0.000 0.000 0.213 40 D C 0.745 177.039 176.300 -0.011 0.000 1.031 40 D CA 1.344 55.334 54.000 -0.017 0.000 0.861 40 D CB 0.732 41.518 40.800 -0.024 0.000 0.926 40 D HN 0.751 nan 8.370 nan 0.000 0.520 41 G N 0.154 108.948 108.800 -0.010 0.000 2.547 41 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 41 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 41 G C -1.727 173.168 174.900 -0.009 0.000 1.471 41 G CA -0.581 44.519 45.100 0.000 0.000 0.798 41 G HN -0.098 nan 8.290 nan 0.000 0.504 42 I N 0.927 121.491 120.570 -0.011 0.000 2.433 42 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 42 I C -0.051 176.062 176.117 -0.006 0.000 1.001 42 I CA -0.524 60.763 61.300 -0.022 0.000 1.119 42 I CB 1.721 39.690 38.000 -0.051 0.000 1.289 42 I HN 0.373 nan 8.210 nan 0.000 0.438 43 T N 5.825 120.370 114.554 -0.014 0.000 2.823 43 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 43 T C -0.321 174.365 174.700 -0.024 0.000 0.998 43 T CA -0.536 61.557 62.100 -0.012 0.000 0.994 43 T CB 2.018 70.873 68.868 -0.022 0.000 0.960 43 T HN 0.454 nan 8.240 nan 0.000 0.448 44 V N 0.745 120.655 119.914 -0.006 0.000 2.760 44 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 44 V C -0.936 175.203 176.094 0.075 0.000 1.077 44 V CA -1.017 61.284 62.300 0.002 0.000 0.910 44 V CB 1.868 33.694 31.823 0.005 0.000 1.008 44 V HN 1.053 nan 8.190 nan 0.000 0.424 45 H N 4.622 123.676 119.070 -0.026 0.000 2.581 45 H HA 0.528 5.084 4.556 0.000 0.000 0.308 45 H C -1.003 174.390 175.328 0.108 0.000 1.040 45 H CA -0.948 55.119 56.048 0.031 0.000 1.231 45 H CB 1.647 31.428 29.762 0.032 0.000 1.396 45 H HN 0.823 nan 8.280 nan 0.000 0.467 46 L N 7.285 128.665 121.223 0.261 0.000 2.334 46 L HA 0.268 4.608 4.340 -0.000 0.000 0.286 46 L C 0.024 176.891 176.870 -0.004 0.000 1.108 46 L CA -0.271 54.621 54.840 0.085 0.000 0.875 46 L CB -0.217 41.884 42.059 0.070 0.000 1.246 46 L HN 0.701 nan 8.230 nan 0.000 0.439 47 R N 2.637 122.972 120.500 -0.275 0.000 2.539 47 R HA 0.055 4.395 4.340 -0.000 0.000 0.275 47 R C 1.064 177.264 176.300 -0.167 0.000 1.077 47 R CA -0.529 55.359 56.100 -0.354 0.000 1.097 47 R CB 0.984 30.937 30.300 -0.578 0.000 1.018 47 R HN 0.570 nan 8.270 nan 0.000 0.483 48 E N 1.692 121.832 120.200 -0.100 0.000 2.130 48 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 48 E C 0.943 177.494 176.600 -0.083 0.000 0.998 48 E CA 1.773 58.135 56.400 -0.063 0.000 0.806 48 E CB 0.023 29.701 29.700 -0.038 0.000 0.738 48 E HN 0.642 nan 8.360 nan 0.000 0.459 49 D N 0.042 120.373 120.400 -0.116 0.000 2.349 49 D HA -0.117 4.523 4.640 -0.000 0.000 0.224 49 D C 0.181 176.400 176.300 -0.135 0.000 1.029 49 D CA 0.054 53.987 54.000 -0.112 0.000 0.879 49 D CB -0.068 40.664 40.800 -0.114 0.000 0.906 49 D HN -0.118 nan 8.370 nan 0.000 0.528 50 R N 0.444 120.844 120.500 -0.168 0.000 3.405 50 R HA -0.254 4.086 4.340 -0.000 0.000 0.258 50 R C 1.267 177.451 176.300 -0.193 0.000 1.030 50 R CA 0.988 56.991 56.100 -0.162 0.000 0.691 50 R CB -2.990 27.258 30.300 -0.087 0.000 1.093 50 R HN 0.679 nan 8.270 nan 0.000 0.448 51 R N 0.034 120.348 120.500 -0.310 0.000 2.096 51 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 51 R C 1.369 177.560 176.300 -0.182 0.000 1.127 51 R CA 2.205 58.148 56.100 -0.261 0.000 0.968 51 R CB -0.227 29.890 30.300 -0.305 0.000 0.861 51 R HN 0.687 nan 8.270 nan 0.000 0.440 52 H N -0.650 118.375 119.070 -0.075 0.000 3.022 52 H HA 0.376 4.932 4.556 -0.000 0.000 0.180 52 H C 0.446 175.740 175.328 -0.057 0.000 1.111 52 H CA -0.774 55.240 56.048 -0.056 0.000 1.304 52 H CB -0.321 29.402 29.762 -0.065 0.000 1.290 52 H HN -0.113 nan 8.280 nan 0.000 0.441 53 I N 3.928 124.764 120.570 0.442 0.000 2.648 53 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 53 I C 0.762 176.918 176.117 0.064 0.000 1.153 53 I CA 0.506 61.912 61.300 0.178 0.000 1.426 53 I CB 0.448 38.545 38.000 0.163 0.000 1.381 53 I HN 0.732 nan 8.210 nan 0.000 0.571 54 T N 1.487 116.060 114.554 0.032 0.000 2.938 54 T HA 0.332 4.682 4.350 -0.000 0.000 0.285 54 T C 0.852 175.556 174.700 0.007 0.000 1.028 54 T CA -0.771 61.332 62.100 0.005 0.000 1.005 54 T CB 1.864 70.733 68.868 0.001 0.000 1.157 54 T HN 0.516 nan 8.240 nan 0.000 0.550 55 D N -0.306 120.094 120.400 -0.001 0.000 2.144 55 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 55 D C 2.074 178.376 176.300 0.005 0.000 0.984 55 D CA 0.734 54.735 54.000 0.002 0.000 0.834 55 D CB 0.031 40.830 40.800 -0.002 0.000 0.955 55 D HN 0.490 nan 8.370 nan 0.000 0.465 56 R N 1.076 121.579 120.500 0.005 0.000 2.083 56 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 56 R C 1.455 177.762 176.300 0.010 0.000 1.137 56 R CA 1.418 57.523 56.100 0.008 0.000 0.951 56 R CB -0.049 30.255 30.300 0.008 0.000 0.851 56 R HN 0.057 nan 8.270 nan 0.000 0.434 57 D N 0.054 120.461 120.400 0.012 0.000 2.087 57 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 57 D C 2.027 178.331 176.300 0.006 0.000 0.993 57 D CA 1.469 55.476 54.000 0.012 0.000 0.828 57 D CB -0.446 40.364 40.800 0.017 0.000 0.968 57 D HN 0.070 nan 8.370 nan 0.000 0.448 58 V N 1.037 120.956 119.914 0.009 0.000 2.282 58 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 58 V C 2.588 178.682 176.094 0.001 0.000 1.057 58 V CA 2.058 64.362 62.300 0.006 0.000 1.032 58 V CB -0.545 31.285 31.823 0.012 0.000 0.645 58 V HN 0.166 nan 8.190 nan 0.000 0.447 59 R N -0.001 120.502 120.500 0.004 0.000 2.083 59 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 59 R C 2.203 178.505 176.300 0.004 0.000 1.137 59 R CA 2.069 58.171 56.100 0.003 0.000 0.951 59 R CB -0.325 29.978 30.300 0.005 0.000 0.851 59 R HN 0.500 nan 8.270 nan 0.000 0.434 60 I N 0.365 120.940 120.570 0.007 0.000 2.333 60 I HA -0.207 3.963 4.170 -0.000 0.000 0.246 60 I C 1.823 177.937 176.117 -0.004 0.000 1.106 60 I CA 0.380 61.688 61.300 0.012 0.000 1.411 60 I CB -0.127 37.888 38.000 0.024 0.000 1.082 60 I HN 0.162 nan 8.210 nan 0.000 0.420 61 L N 0.621 121.833 121.223 -0.019 0.000 2.042 61 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 61 L C 2.563 179.401 176.870 -0.054 0.000 1.076 61 L CA 1.679 56.487 54.840 -0.053 0.000 0.749 61 L CB -1.022 41.008 42.059 -0.049 0.000 0.893 61 L HN 0.151 nan 8.230 nan 0.000 0.432 62 R N -0.283 120.200 120.500 -0.029 0.000 2.170 62 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 62 R C 2.124 178.410 176.300 -0.023 0.000 1.145 62 R CA 1.518 57.604 56.100 -0.025 0.000 0.984 62 R CB -0.207 30.085 30.300 -0.013 0.000 0.869 62 R HN 0.533 nan 8.270 nan 0.000 0.455 63 Q N -1.908 117.882 119.800 -0.016 0.000 2.339 63 Q HA 0.032 4.372 4.340 -0.000 0.000 0.205 63 Q C 1.392 177.393 176.000 0.002 0.000 0.925 63 Q CA 1.444 57.247 55.803 -0.001 0.000 0.898 63 Q CB 0.663 29.409 28.738 0.014 0.000 1.013 63 Q HN 0.544 nan 8.270 nan 0.000 0.504 64 T N -2.272 112.264 114.554 -0.030 0.000 3.015 64 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 64 T C 0.767 175.323 174.700 -0.240 0.000 1.057 64 T CA -0.310 61.757 62.100 -0.055 0.000 1.066 64 T CB 0.005 68.854 68.868 -0.032 0.000 0.959 64 T HN -0.030 nan 8.240 nan 0.000 0.488 65 L N 2.418 123.507 121.223 -0.224 0.000 2.525 65 L HA 0.173 4.513 4.340 -0.000 0.000 0.278 65 L C 1.414 178.196 176.870 -0.146 0.000 1.218 65 L CA 0.183 54.879 54.840 -0.240 0.000 0.878 65 L CB 0.442 42.411 42.059 -0.150 0.000 1.127 65 L HN 0.188 nan 8.230 nan 0.000 0.492 66 D N -0.286 120.033 120.400 -0.135 0.000 2.366 66 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 66 D C 0.714 176.984 176.300 -0.049 0.000 1.022 66 D CA 0.345 54.317 54.000 -0.047 0.000 0.868 66 D CB 0.486 41.290 40.800 0.006 0.000 0.953 66 D HN 0.675 nan 8.370 nan 0.000 0.514 67 T N -2.177 112.334 114.554 -0.072 0.000 2.919 67 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 67 T C 0.256 174.903 174.700 -0.088 0.000 1.020 67 T CA -1.116 60.940 62.100 -0.072 0.000 0.994 67 T CB 1.250 70.084 68.868 -0.057 0.000 1.180 67 T HN 0.019 nan 8.240 nan 0.000 0.566 68 R N 0.913 121.337 120.500 -0.127 0.000 2.643 68 R HA 0.299 4.639 4.340 -0.000 0.000 0.270 68 R C -0.164 176.119 176.300 -0.028 0.000 1.061 68 R CA -0.470 55.539 56.100 -0.151 0.000 1.107 68 R CB -0.022 30.016 30.300 -0.438 0.000 0.999 68 R HN 0.881 nan 8.270 nan 0.000 0.460 69 M N 2.316 121.920 119.600 0.007 0.000 2.233 69 M HA 0.167 4.647 4.480 -0.000 0.000 0.355 69 M C -0.918 175.451 176.300 0.116 0.000 1.191 69 M CA -0.352 54.970 55.300 0.036 0.000 1.101 69 M CB 1.103 33.709 32.600 0.011 0.000 1.592 69 M HN 0.647 nan 8.290 nan 0.000 0.461 70 N N 5.392 124.160 118.700 0.113 0.000 2.518 70 N HA 0.326 5.066 4.740 -0.000 0.000 0.254 70 N C -1.985 173.563 175.510 0.063 0.000 0.979 70 N CA -0.387 52.748 53.050 0.142 0.000 0.930 70 N CB 1.048 39.594 38.487 0.098 0.000 1.152 70 N HN 0.861 nan 8.380 nan 0.000 0.505 71 L N 2.780 124.039 121.223 0.061 0.000 2.268 71 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 71 L C -0.197 176.678 176.870 0.008 0.000 1.064 71 L CA -0.437 54.424 54.840 0.034 0.000 0.824 71 L CB 0.374 42.454 42.059 0.034 0.000 1.202 71 L HN 0.508 nan 8.230 nan 0.000 0.433 72 E N 7.083 127.271 120.200 -0.020 0.000 2.200 72 E HA 0.491 4.841 4.350 -0.000 0.000 0.283 72 E C -0.593 175.956 176.600 -0.086 0.000 1.015 72 E CA -0.266 56.051 56.400 -0.137 0.000 0.819 72 E CB 1.473 30.998 29.700 -0.291 0.000 1.081 72 E HN 0.550 nan 8.360 nan 0.000 0.397 73 M N -0.156 119.375 119.600 -0.115 0.000 2.643 73 M HA 0.655 5.135 4.480 -0.000 0.000 0.276 73 M C -1.364 174.926 176.300 -0.018 0.000 1.200 73 M CA -1.076 54.234 55.300 0.016 0.000 0.863 73 M CB 1.420 34.048 32.600 0.048 0.000 1.711 73 M HN 0.365 nan 8.290 nan 0.000 0.492 74 A N 1.147 123.994 122.820 0.045 0.000 2.296 74 A HA 0.657 4.977 4.320 -0.000 0.000 0.264 74 A C -0.140 177.455 177.584 0.019 0.000 1.097 74 A CA -0.660 51.392 52.037 0.027 0.000 0.811 74 A CB 0.577 19.606 19.000 0.047 0.000 1.072 74 A HN 0.730 nan 8.150 nan 0.000 0.495 75 V N 2.317 122.240 119.914 0.015 0.000 2.313 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.252 75 V C 0.479 176.581 176.094 0.013 0.000 1.112 75 V CA 0.598 62.906 62.300 0.014 0.000 0.984 75 V CB -0.716 31.116 31.823 0.015 0.000 1.157 75 V HN 1.070 nan 8.190 nan 0.000 0.493 76 T N -0.419 114.142 114.554 0.012 0.000 2.883 76 T HA 0.449 4.799 4.350 -0.000 0.000 0.301 76 T C 0.623 175.327 174.700 0.008 0.000 1.158 76 T CA -0.542 61.563 62.100 0.009 0.000 1.007 76 T CB 2.254 71.127 68.868 0.009 0.000 1.186 76 T HN 0.289 nan 8.240 nan 0.000 0.499 77 E N 0.754 120.958 120.200 0.005 0.000 2.118 77 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 77 E C 1.738 178.340 176.600 0.003 0.000 0.992 77 E CA 2.109 58.512 56.400 0.004 0.000 0.804 77 E CB -0.220 29.482 29.700 0.002 0.000 0.741 77 E HN 0.811 nan 8.360 nan 0.000 0.458 78 E N -0.702 119.500 120.200 0.003 0.000 2.023 78 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 78 E C 1.860 178.463 176.600 0.005 0.000 1.003 78 E CA 1.771 58.173 56.400 0.002 0.000 0.809 78 E CB -0.104 29.597 29.700 0.001 0.000 0.755 78 E HN 0.271 nan 8.360 nan 0.000 0.449 79 M N 0.441 120.047 119.600 0.009 0.000 2.159 79 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 79 M C 2.458 178.765 176.300 0.011 0.000 1.063 79 M CA 1.078 56.386 55.300 0.014 0.000 1.110 79 M CB -0.854 31.760 32.600 0.022 0.000 1.374 79 M HN 0.247 nan 8.290 nan 0.000 0.411 80 L N -0.256 120.972 121.223 0.008 0.000 2.046 80 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 80 L C 2.744 179.616 176.870 0.003 0.000 1.077 80 L CA 1.218 56.062 54.840 0.006 0.000 0.747 80 L CB -0.894 41.168 42.059 0.005 0.000 0.896 80 L HN 0.268 nan 8.230 nan 0.000 0.432 81 A N 0.185 123.006 122.820 0.002 0.000 1.898 81 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 81 A C 2.151 179.735 177.584 -0.000 0.000 1.181 81 A CA 1.268 53.305 52.037 0.000 0.000 0.620 81 A CB -0.439 18.561 19.000 -0.000 0.000 0.819 81 A HN 0.257 nan 8.150 nan 0.000 0.442 82 I N 0.120 120.691 120.570 0.002 0.000 2.179 82 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 82 I C 2.956 179.074 176.117 0.002 0.000 1.088 82 I CA 1.537 62.839 61.300 0.003 0.000 1.357 82 I CB -1.693 36.311 38.000 0.007 0.000 1.051 82 I HN 0.361 nan 8.210 nan 0.000 0.409 83 A N 0.593 123.416 122.820 0.004 0.000 1.902 83 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 83 A C 2.566 180.146 177.584 -0.006 0.000 1.181 83 A CA 1.742 53.780 52.037 0.002 0.000 0.623 83 A CB -0.971 18.032 19.000 0.005 0.000 0.818 83 A HN 0.250 nan 8.150 nan 0.000 0.443 84 V N 0.952 120.862 119.914 -0.007 0.000 2.343 84 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 84 V C 2.582 178.668 176.094 -0.013 0.000 1.051 84 V CA 2.460 64.753 62.300 -0.011 0.000 1.036 84 V CB -0.886 30.932 31.823 -0.009 0.000 0.654 84 V HN 0.948 nan 8.190 nan 0.000 0.451 85 E N -0.493 119.702 120.200 -0.009 0.000 2.285 85 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 85 E C 1.859 178.453 176.600 -0.010 0.000 0.997 85 E CA 1.493 57.888 56.400 -0.009 0.000 0.845 85 E CB -0.347 29.349 29.700 -0.006 0.000 0.782 85 E HN 0.498 nan 8.360 nan 0.000 0.491 86 T N 0.696 115.244 114.554 -0.009 0.000 3.014 86 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 86 T C 0.176 174.867 174.700 -0.016 0.000 1.078 86 T CA 0.514 62.608 62.100 -0.009 0.000 1.135 86 T CB -0.141 68.725 68.868 -0.004 0.000 0.895 86 T HN 0.179 nan 8.240 nan 0.000 0.480 87 K N 0.919 121.305 120.400 -0.023 0.000 3.451 87 K HA -0.141 4.179 4.320 -0.000 0.000 0.273 87 K C -2.828 173.745 176.600 -0.046 0.000 0.944 87 K CA -0.155 56.108 56.287 -0.039 0.000 0.734 87 K CB -1.317 31.157 32.500 -0.042 0.000 1.437 87 K HN 0.364 nan 8.250 nan 0.000 0.454 88 P HA 0.020 nan 4.420 nan 0.000 0.274 88 P C 0.681 177.941 177.300 -0.068 0.000 1.237 88 P CA -0.258 62.829 63.100 -0.022 0.000 0.793 88 P CB 0.586 32.291 31.700 0.008 0.000 0.977 89 H N 0.664 119.620 119.070 -0.189 0.000 2.353 89 H HA 0.067 4.623 4.556 -0.000 0.000 0.300 89 H C 0.002 175.006 175.328 -0.540 0.000 1.090 89 H CA 1.520 57.325 56.048 -0.405 0.000 1.327 89 H CB -0.095 29.344 29.762 -0.539 0.000 1.383 89 H HN 0.276 nan 8.280 nan 0.000 0.508 90 F N -1.535 118.436 119.950 0.036 0.000 2.579 90 F HA 0.450 4.977 4.527 -0.000 0.000 0.324 90 F C -0.736 175.028 175.800 -0.060 0.000 1.058 90 F CA -1.105 56.856 58.000 -0.065 0.000 0.944 90 F CB 1.797 40.738 39.000 -0.098 0.000 1.245 90 F HN -0.091 nan 8.300 nan 0.000 0.477 91 C N 1.994 121.393 119.300 0.165 0.000 2.505 91 C HA 0.519 4.979 4.460 -0.000 0.000 0.342 91 C C -0.908 174.108 174.990 0.043 0.000 1.121 91 C CA -1.050 58.011 59.018 0.071 0.000 1.306 91 C CB 0.235 28.001 27.740 0.043 0.000 1.897 91 C HN 0.906 nan 8.230 nan 0.000 0.446 92 C N 7.630 126.934 119.300 0.007 0.000 2.281 92 C HA 0.628 5.088 4.460 -0.000 0.000 0.323 92 C C -0.263 174.708 174.990 -0.032 0.000 1.270 92 C CA -0.563 58.451 59.018 -0.007 0.000 1.559 92 C CB -0.958 26.761 27.740 -0.034 0.000 2.239 92 C HN 0.837 nan 8.230 nan 0.000 0.488 93 L N 7.630 128.859 121.223 0.010 0.000 2.290 93 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 93 L C 0.318 177.197 176.870 0.014 0.000 1.078 93 L CA -0.120 54.720 54.840 -0.000 0.000 0.815 93 L CB 0.801 42.876 42.059 0.025 0.000 1.162 93 L HN 0.640 nan 8.230 nan 0.000 0.435 94 V N 1.741 121.618 119.914 -0.062 0.000 3.102 94 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 94 V C -2.744 173.331 176.094 -0.032 0.000 1.135 94 V CA -2.535 59.728 62.300 -0.060 0.000 1.022 94 V CB 1.935 33.547 31.823 -0.352 0.000 1.056 94 V HN 0.462 nan 8.190 nan 0.000 0.436 95 P HA 0.516 nan 4.420 nan 0.000 0.278 95 P C -1.090 176.210 177.300 0.001 0.000 1.238 95 P CA 0.029 63.137 63.100 0.014 0.000 0.794 95 P CB 0.658 32.376 31.700 0.030 0.000 0.955 96 E N 1.437 121.649 120.200 0.021 0.000 2.321 96 E HA 0.228 4.578 4.350 -0.000 0.000 0.278 96 E C -0.200 176.412 176.600 0.020 0.000 0.902 96 E CA -0.608 55.815 56.400 0.038 0.000 0.758 96 E CB 1.083 30.831 29.700 0.079 0.000 1.213 96 E HN 0.110 nan 8.360 nan 0.000 0.426 97 K N 2.090 122.497 120.400 0.012 0.000 2.360 97 K HA 0.221 4.541 4.320 -0.000 0.000 0.196 97 K C 0.252 176.848 176.600 -0.007 0.000 1.049 97 K CA 0.010 56.300 56.287 0.004 0.000 1.049 97 K CB 0.311 32.815 32.500 0.006 0.000 0.881 97 K HN 0.628 nan 8.250 nan 0.000 0.542 98 R N -0.241 120.248 120.500 -0.018 0.000 3.963 98 R HA -0.221 4.119 4.340 -0.000 0.000 0.394 98 R C 0.716 176.994 176.300 -0.037 0.000 1.131 98 R CA 1.267 57.344 56.100 -0.038 0.000 1.059 98 R CB -1.098 29.183 30.300 -0.031 0.000 1.614 98 R HN 0.163 nan 8.270 nan 0.000 0.546 99 Q N -0.113 119.672 119.800 -0.025 0.000 1.818 99 Q HA 0.067 4.407 4.340 -0.000 0.000 0.183 99 Q C -0.429 175.567 176.000 -0.008 0.000 0.734 99 Q CA 0.401 56.193 55.803 -0.019 0.000 0.833 99 Q CB 0.669 29.400 28.738 -0.012 0.000 1.217 99 Q HN 0.485 nan 8.270 nan 0.000 0.401 100 E N -0.669 119.529 120.200 -0.003 0.000 2.410 100 E HA 0.064 4.414 4.350 -0.000 0.000 0.255 100 E C 0.334 176.946 176.600 0.019 0.000 1.194 100 E CA 0.203 56.611 56.400 0.012 0.000 0.955 100 E CB 0.962 30.673 29.700 0.017 0.000 0.988 100 E HN -0.036 nan 8.360 nan 0.000 0.461 101 V N 0.347 120.282 119.914 0.035 0.000 2.535 101 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 101 V C 1.148 177.287 176.094 0.076 0.000 1.045 101 V CA 1.783 64.111 62.300 0.047 0.000 1.058 101 V CB 0.131 31.981 31.823 0.045 0.000 0.689 101 V HN 0.913 nan 8.190 nan 0.000 0.461 102 T N -2.377 112.228 114.554 0.086 0.000 2.700 102 T HA 0.187 4.537 4.350 -0.000 0.000 0.307 102 T C -0.727 174.001 174.700 0.047 0.000 1.580 102 T CA -0.307 61.865 62.100 0.121 0.000 0.992 102 T CB 1.526 70.534 68.868 0.232 0.000 1.577 102 T HN 0.085 nan 8.240 nan 0.000 0.496 103 T N 2.981 117.515 114.554 -0.034 0.000 2.778 103 T HA 0.058 4.408 4.350 -0.000 0.000 0.282 103 T C 1.239 175.812 174.700 -0.211 0.000 0.983 103 T CA 0.563 62.553 62.100 -0.184 0.000 1.193 103 T CB 0.227 68.825 68.868 -0.452 0.000 0.938 103 T HN 0.575 nan 8.240 nan 0.000 0.523 104 E N 2.087 122.233 120.200 -0.089 0.000 2.510 104 E HA 0.130 4.480 4.350 -0.000 0.000 0.202 104 E C 1.214 177.767 176.600 -0.078 0.000 1.072 104 E CA 0.049 56.429 56.400 -0.033 0.000 0.883 104 E CB -0.172 29.534 29.700 0.010 0.000 0.818 104 E HN 0.952 nan 8.360 nan 0.000 0.548 105 G N 0.420 109.083 108.800 -0.229 0.000 3.068 105 G HA2 0.021 3.981 3.960 -0.000 0.000 0.685 105 G HA3 0.021 3.981 3.960 -0.000 0.000 0.685 105 G C 0.278 175.126 174.900 -0.087 0.000 1.142 105 G CA -0.215 44.637 45.100 -0.414 0.000 0.977 105 G HN 0.686 nan 8.290 nan 0.000 0.567 106 G N 0.519 109.255 108.800 -0.107 0.000 3.055 106 G HA2 0.249 4.209 3.960 -0.000 0.000 0.654 106 G HA3 0.249 4.209 3.960 -0.000 0.000 0.654 106 G C -0.133 174.772 174.900 0.007 0.000 1.134 106 G CA 0.047 45.105 45.100 -0.069 0.000 1.049 106 G HN 1.847 nan 8.290 nan 0.000 0.458 107 L N 2.171 123.402 121.223 0.013 0.000 2.312 107 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 107 L C 0.023 176.902 176.870 0.017 0.000 1.070 107 L CA -0.818 54.047 54.840 0.042 0.000 0.805 107 L CB 1.099 43.199 42.059 0.068 0.000 1.174 107 L HN 0.510 nan 8.230 nan 0.000 0.434 108 D N 3.880 124.292 120.400 0.019 0.000 2.453 108 D HA 0.106 4.746 4.640 -0.000 0.000 0.223 108 D C 0.734 177.043 176.300 0.015 0.000 1.183 108 D CA -0.184 53.824 54.000 0.014 0.000 0.933 108 D CB 1.025 41.833 40.800 0.013 0.000 1.038 108 D HN 0.321 nan 8.370 nan 0.000 0.513 109 V N 3.544 123.467 119.914 0.015 0.000 2.379 109 V HA -0.070 4.050 4.120 -0.000 0.000 0.243 109 V C 2.445 178.549 176.094 0.016 0.000 1.035 109 V CA 1.514 63.824 62.300 0.017 0.000 1.035 109 V CB -0.649 31.186 31.823 0.019 0.000 0.673 109 V HN 0.597 nan 8.190 nan 0.000 0.457 110 A N 0.752 123.581 122.820 0.016 0.000 1.972 110 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 110 A C 2.194 179.786 177.584 0.012 0.000 1.169 110 A CA 1.745 53.791 52.037 0.015 0.000 0.635 110 A CB -0.863 18.146 19.000 0.015 0.000 0.810 110 A HN 0.556 nan 8.150 nan 0.000 0.446 111 G N -1.828 106.979 108.800 0.011 0.000 2.985 111 G HA2 0.236 4.196 3.960 -0.000 0.000 0.209 111 G HA3 0.236 4.196 3.960 -0.000 0.000 0.209 111 G C 0.760 175.666 174.900 0.010 0.000 1.165 111 G CA 0.283 45.389 45.100 0.010 0.000 0.776 111 G HN 0.567 nan 8.290 nan 0.000 0.541 112 Q N -0.304 119.503 119.800 0.011 0.000 2.141 112 Q HA 0.215 4.555 4.340 -0.000 0.000 0.295 112 Q C 1.341 177.348 176.000 0.012 0.000 0.870 112 Q CA -0.633 55.177 55.803 0.011 0.000 1.096 112 Q CB 0.652 29.397 28.738 0.013 0.000 1.288 112 Q HN 0.119 nan 8.270 nan 0.000 0.418 113 R N 0.965 121.472 120.500 0.011 0.000 2.154 113 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 113 R C 1.035 177.341 176.300 0.010 0.000 1.121 113 R CA 1.948 58.055 56.100 0.011 0.000 0.915 113 R CB -0.477 29.829 30.300 0.010 0.000 0.856 113 R HN 0.427 nan 8.270 nan 0.000 0.431 114 D N 0.550 120.955 120.400 0.009 0.000 2.127 114 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 114 D C 1.844 178.149 176.300 0.008 0.000 1.000 114 D CA 1.273 55.278 54.000 0.008 0.000 0.839 114 D CB -0.294 40.510 40.800 0.006 0.000 0.955 114 D HN 0.264 nan 8.370 nan 0.000 0.446 115 K N 0.003 120.408 120.400 0.009 0.000 2.044 115 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 115 K C 2.105 178.712 176.600 0.011 0.000 1.049 115 K CA 1.181 57.473 56.287 0.009 0.000 0.927 115 K CB -0.023 32.483 32.500 0.010 0.000 0.713 115 K HN -0.002 nan 8.250 nan 0.000 0.443 116 M N 0.584 120.192 119.600 0.013 0.000 2.132 116 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 116 M C 2.195 178.504 176.300 0.015 0.000 1.065 116 M CA 1.393 56.703 55.300 0.016 0.000 1.122 116 M CB -1.093 31.518 32.600 0.018 0.000 1.365 116 M HN 0.218 nan 8.290 nan 0.000 0.411 117 R N 0.465 120.972 120.500 0.012 0.000 2.091 117 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 117 R C 1.521 177.827 176.300 0.010 0.000 1.136 117 R CA 1.873 57.980 56.100 0.011 0.000 0.959 117 R CB -0.096 30.210 30.300 0.008 0.000 0.856 117 R HN 0.268 nan 8.270 nan 0.000 0.437 118 D N 0.036 120.441 120.400 0.009 0.000 2.144 118 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 118 D C 1.684 177.989 176.300 0.008 0.000 0.978 118 D CA 1.393 55.397 54.000 0.007 0.000 0.833 118 D CB -0.201 40.602 40.800 0.006 0.000 0.961 118 D HN 0.386 nan 8.370 nan 0.000 0.470 119 A N 0.274 123.100 122.820 0.010 0.000 1.873 119 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 119 A C 2.506 180.098 177.584 0.014 0.000 1.186 119 A CA 1.284 53.328 52.037 0.012 0.000 0.616 119 A CB -0.957 18.052 19.000 0.015 0.000 0.823 119 A HN 0.352 nan 8.150 nan 0.000 0.442 120 C N -0.176 119.134 119.300 0.017 0.000 2.425 120 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 120 C C 2.677 177.676 174.990 0.015 0.000 1.280 120 C CA 1.257 60.288 59.018 0.021 0.000 1.744 120 C CB -0.773 26.982 27.740 0.025 0.000 1.989 120 C HN 0.507 nan 8.230 nan 0.000 0.491 121 K N 0.936 121.342 120.400 0.010 0.000 2.062 121 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 121 K C 2.004 178.605 176.600 0.001 0.000 1.051 121 K CA 0.917 57.208 56.287 0.005 0.000 0.941 121 K CB -0.651 31.852 32.500 0.004 0.000 0.719 121 K HN 0.527 nan 8.250 nan 0.000 0.440 122 R N 1.038 121.539 120.500 0.002 0.000 2.081 122 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 122 R C 2.318 178.615 176.300 -0.004 0.000 1.131 122 R CA 0.984 57.084 56.100 -0.001 0.000 0.960 122 R CB -0.205 30.096 30.300 0.000 0.000 0.856 122 R HN 0.086 nan 8.270 nan 0.000 0.436 123 L N 0.020 121.242 121.223 -0.001 0.000 2.027 123 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 123 L C 2.736 179.598 176.870 -0.014 0.000 1.074 123 L CA 1.221 56.057 54.840 -0.006 0.000 0.745 123 L CB -0.599 41.462 42.059 0.004 0.000 0.898 123 L HN 0.300 nan 8.230 nan 0.000 0.433 124 A N -0.149 122.667 122.820 -0.007 0.000 1.933 124 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 124 A C 1.868 179.439 177.584 -0.021 0.000 1.175 124 A CA 1.918 53.948 52.037 -0.013 0.000 0.628 124 A CB -0.521 18.479 19.000 0.001 0.000 0.814 124 A HN 0.364 nan 8.150 nan 0.000 0.444 125 D N 0.019 120.410 120.400 -0.016 0.000 2.263 125 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 125 D C 1.688 177.973 176.300 -0.025 0.000 0.971 125 D CA 1.297 55.286 54.000 -0.018 0.000 0.867 125 D CB -0.198 40.595 40.800 -0.012 0.000 0.929 125 D HN 0.460 nan 8.370 nan 0.000 0.492 126 A N -0.393 122.409 122.820 -0.030 0.000 2.337 126 A HA 0.455 4.775 4.320 -0.000 0.000 0.227 126 A C 1.626 179.175 177.584 -0.058 0.000 1.259 126 A CA 0.689 52.704 52.037 -0.037 0.000 0.870 126 A CB -0.243 18.738 19.000 -0.032 0.000 0.927 126 A HN 0.180 nan 8.150 nan 0.000 0.497 127 G N -0.478 108.283 108.800 -0.064 0.000 2.160 127 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 127 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 127 G C 0.022 174.831 174.900 -0.151 0.000 1.008 127 G CA 0.467 45.508 45.100 -0.098 0.000 0.724 127 G HN 0.519 nan 8.290 nan 0.000 0.514 128 I N 0.524 121.025 120.570 -0.115 0.000 2.331 128 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 128 I C 0.700 176.764 176.117 -0.089 0.000 0.998 128 I CA -0.514 60.708 61.300 -0.131 0.000 1.267 128 I CB 1.346 39.306 38.000 -0.068 0.000 1.386 128 I HN 0.079 nan 8.210 nan 0.000 0.476 129 Q N 5.225 124.955 119.800 -0.118 0.000 2.314 129 Q HA 0.324 4.664 4.340 -0.000 0.000 0.257 129 Q C -0.779 175.294 176.000 0.122 0.000 0.975 129 Q CA -0.479 55.342 55.803 0.030 0.000 0.933 129 Q CB 1.679 30.447 28.738 0.050 0.000 1.195 129 Q HN 0.443 nan 8.270 nan 0.000 0.426 130 V N 2.185 122.169 119.914 0.116 0.000 2.546 130 V HA 0.254 4.374 4.120 -0.000 0.000 0.284 130 V C 0.144 176.326 176.094 0.147 0.000 1.050 130 V CA -0.218 62.146 62.300 0.107 0.000 0.981 130 V CB 1.565 33.435 31.823 0.077 0.000 0.990 130 V HN 0.681 nan 8.190 nan 0.000 0.474 131 S N 5.102 120.863 115.700 0.101 0.000 2.532 131 S HA 0.698 5.168 4.470 -0.000 0.000 0.299 131 S C -0.992 173.671 174.600 0.105 0.000 1.105 131 S CA -0.683 57.595 58.200 0.129 0.000 1.018 131 S CB 0.784 64.011 63.200 0.045 0.000 1.021 131 S HN 0.559 nan 8.310 nan 0.000 0.483 132 L N 4.821 126.109 121.223 0.109 0.000 2.272 132 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 132 L C -0.498 176.442 176.870 0.117 0.000 1.032 132 L CA -0.744 54.154 54.840 0.096 0.000 0.810 132 L CB 1.078 43.174 42.059 0.063 0.000 1.205 132 L HN 0.698 nan 8.230 nan 0.000 0.422 133 F N 6.332 126.271 119.950 -0.019 0.000 2.434 133 F HA 0.443 4.971 4.527 0.001 0.000 0.358 133 F C -0.093 175.694 175.800 -0.023 0.000 1.136 133 F CA -0.616 57.366 58.000 -0.030 0.000 1.157 133 F CB 0.266 39.218 39.000 -0.081 0.000 1.167 133 F HN 0.324 nan 8.300 nan 0.000 0.539 134 I N 1.929 122.251 120.570 -0.413 0.000 3.343 134 I HA 0.539 4.709 4.170 -0.000 0.000 0.315 134 I C -0.898 175.026 176.117 -0.321 0.000 1.153 134 I CA -1.158 59.965 61.300 -0.295 0.000 0.952 134 I CB 0.847 38.783 38.000 -0.106 0.000 1.287 134 I HN 0.219 nan 8.210 nan 0.000 0.472 135 D N 1.318 121.624 120.400 -0.157 0.000 2.354 135 D HA 0.413 5.053 4.640 -0.000 0.000 0.247 135 D C -0.098 176.164 176.300 -0.062 0.000 1.138 135 D CA -0.135 53.814 54.000 -0.085 0.000 0.958 135 D CB 1.555 42.338 40.800 -0.027 0.000 1.144 135 D HN 0.836 nan 8.370 nan 0.000 0.458 136 A N 1.523 124.315 122.820 -0.047 0.000 3.048 136 A HA 0.062 4.382 4.320 -0.000 0.000 0.264 136 A C 0.011 177.575 177.584 -0.034 0.000 1.796 136 A CA 0.073 52.090 52.037 -0.033 0.000 1.445 136 A CB -0.420 18.559 19.000 -0.036 0.000 1.074 136 A HN 0.373 nan 8.150 nan 0.000 0.621 137 D N 0.848 121.232 120.400 -0.027 0.000 2.757 137 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 137 D C 0.465 176.743 176.300 -0.037 0.000 1.168 137 D CA -0.327 53.645 54.000 -0.046 0.000 0.870 137 D CB 1.139 41.919 40.800 -0.033 0.000 1.411 137 D HN 0.435 nan 8.370 nan 0.000 0.525 138 E N 2.100 122.205 120.200 -0.158 0.000 2.130 138 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 138 E C 1.341 177.960 176.600 0.032 0.000 0.998 138 E CA 1.099 57.344 56.400 -0.259 0.000 0.806 138 E CB 0.325 29.528 29.700 -0.828 0.000 0.738 138 E HN 0.634 nan 8.360 nan 0.000 0.459 139 E N 0.629 120.819 120.200 -0.017 0.000 2.051 139 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 139 E C 2.186 178.818 176.600 0.054 0.000 0.991 139 E CA 0.922 57.338 56.400 0.028 0.000 0.799 139 E CB 0.182 29.881 29.700 -0.002 0.000 0.748 139 E HN 0.118 nan 8.360 nan 0.000 0.449 140 Q N 0.050 119.871 119.800 0.036 0.000 2.124 140 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 140 Q C 2.244 178.276 176.000 0.053 0.000 0.977 140 Q CA 0.944 56.766 55.803 0.032 0.000 0.850 140 Q CB -0.168 28.574 28.738 0.008 0.000 0.901 140 Q HN 0.363 nan 8.270 nan 0.000 0.429 141 I N 0.767 121.397 120.570 0.100 0.000 2.286 141 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 141 I C 2.285 178.460 176.117 0.097 0.000 1.104 141 I CA 1.116 62.486 61.300 0.117 0.000 1.397 141 I CB -0.620 37.519 38.000 0.231 0.000 1.072 141 I HN 0.039 nan 8.210 nan 0.000 0.417 142 K N 1.585 122.088 120.400 0.173 0.000 2.063 142 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 142 K C 2.067 178.695 176.600 0.046 0.000 1.048 142 K CA 1.878 58.227 56.287 0.102 0.000 0.928 142 K CB -0.661 31.940 32.500 0.169 0.000 0.713 142 K HN 0.248 nan 8.250 nan 0.000 0.442 143 A N 0.305 123.156 122.820 0.051 0.000 2.019 143 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 143 A C 2.313 179.910 177.584 0.021 0.000 1.164 143 A CA 1.873 53.928 52.037 0.030 0.000 0.644 143 A CB -0.868 18.149 19.000 0.029 0.000 0.805 143 A HN 0.443 nan 8.150 nan 0.000 0.449 144 A N -0.095 122.737 122.820 0.021 0.000 1.855 144 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 144 A C 2.457 180.043 177.584 0.003 0.000 1.191 144 A CA 1.863 53.909 52.037 0.015 0.000 0.613 144 A CB -0.978 18.030 19.000 0.013 0.000 0.829 144 A HN 1.049 nan 8.150 nan 0.000 0.442 145 A N -0.989 121.821 122.820 -0.017 0.000 2.066 145 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 145 A C 1.972 179.543 177.584 -0.021 0.000 1.157 145 A CA 1.470 53.487 52.037 -0.033 0.000 0.670 145 A CB -0.323 18.632 19.000 -0.075 0.000 0.804 145 A HN 0.513 nan 8.150 nan 0.000 0.453 146 E N 0.529 120.724 120.200 -0.009 0.000 2.152 146 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 146 E C 1.698 178.299 176.600 0.002 0.000 0.983 146 E CA 1.676 58.074 56.400 -0.003 0.000 0.818 146 E CB -0.026 29.678 29.700 0.006 0.000 0.758 146 E HN 0.537 nan 8.360 nan 0.000 0.467 147 V N -3.400 116.517 119.914 0.006 0.000 3.649 147 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 147 V C 1.301 177.401 176.094 0.011 0.000 1.281 147 V CA 0.827 63.133 62.300 0.010 0.000 1.143 147 V CB 0.140 31.972 31.823 0.014 0.000 0.892 147 V HN 0.278 nan 8.190 nan 0.000 0.441 148 G N -0.015 108.790 108.800 0.009 0.000 2.284 148 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 148 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 148 G C 0.651 175.566 174.900 0.025 0.000 1.009 148 G CA -0.109 44.999 45.100 0.013 0.000 0.625 148 G HN 1.776 nan 8.290 nan 0.000 0.501 149 A N 1.992 124.833 122.820 0.034 0.000 2.572 149 A HA 0.457 4.777 4.320 -0.000 0.000 0.256 149 A C 0.103 177.728 177.584 0.069 0.000 1.041 149 A CA 0.801 52.876 52.037 0.062 0.000 0.790 149 A CB 0.212 19.248 19.000 0.061 0.000 0.947 149 A HN 0.346 nan 8.150 nan 0.000 0.518 150 P HA 0.041 nan 4.420 nan 0.000 0.227 150 P C -0.065 177.279 177.300 0.072 0.000 1.161 150 P CA 0.899 64.074 63.100 0.125 0.000 0.788 150 P CB 0.187 32.033 31.700 0.244 0.000 0.822 151 F N 0.595 120.536 119.950 -0.015 0.000 2.593 151 F HA 0.532 5.059 4.527 0.000 0.000 0.320 151 F C 0.596 176.377 175.800 -0.031 0.000 1.060 151 F CA -1.264 56.711 58.000 -0.042 0.000 0.940 151 F CB 1.722 40.683 39.000 -0.065 0.000 1.268 151 F HN -0.275 nan 8.300 nan 0.000 0.475 152 I N -1.106 119.544 120.570 0.133 0.000 2.894 152 I HA 0.636 4.806 4.170 -0.000 0.000 0.302 152 I C -1.578 174.592 176.117 0.090 0.000 1.188 152 I CA -0.782 60.566 61.300 0.080 0.000 1.014 152 I CB 2.524 40.531 38.000 0.011 0.000 1.242 152 I HN 0.626 nan 8.210 nan 0.000 0.430 153 E N 5.189 125.435 120.200 0.077 0.000 2.235 153 E HA 0.484 4.834 4.350 -0.000 0.000 0.252 153 E C -1.297 175.275 176.600 -0.046 0.000 0.886 153 E CA -0.708 55.750 56.400 0.097 0.000 0.767 153 E CB 1.471 31.320 29.700 0.248 0.000 1.205 153 E HN 0.673 nan 8.360 nan 0.000 0.421 154 I N 4.160 124.702 120.570 -0.047 0.000 2.598 154 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 154 I C 0.854 176.912 176.117 -0.098 0.000 1.140 154 I CA 0.065 61.298 61.300 -0.111 0.000 1.420 154 I CB 0.307 38.275 38.000 -0.053 0.000 1.387 154 I HN 0.538 nan 8.210 nan 0.000 0.553 155 H N 6.189 125.015 119.070 -0.406 0.000 3.026 155 H HA 0.023 4.579 4.556 -0.000 0.000 0.289 155 H C 0.630 175.967 175.328 0.015 0.000 1.022 155 H CA -0.209 55.678 56.048 -0.269 0.000 1.477 155 H CB 0.815 30.340 29.762 -0.395 0.000 1.510 155 H HN 0.768 nan 8.280 nan 0.000 0.535 156 T N 0.924 115.577 114.554 0.164 0.000 3.105 156 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 156 T C 1.956 176.692 174.700 0.060 0.000 1.047 156 T CA 0.043 62.180 62.100 0.063 0.000 0.944 156 T CB 0.427 69.362 68.868 0.112 0.000 1.016 156 T HN 0.646 nan 8.240 nan 0.000 0.544 157 G N 0.964 109.663 108.800 -0.170 0.000 2.422 157 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 157 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 157 G C 1.613 176.492 174.900 -0.034 0.000 1.146 157 G CA 1.007 46.155 45.100 0.080 0.000 0.769 157 G HN 0.627 nan 8.290 nan 0.000 0.547 158 C N -0.697 118.491 119.300 -0.187 0.000 2.440 158 C HA 0.012 4.472 4.460 -0.000 0.000 0.278 158 C C 2.406 177.408 174.990 0.018 0.000 1.295 158 C CA 0.633 59.621 59.018 -0.050 0.000 1.738 158 C CB -1.164 26.541 27.740 -0.059 0.000 1.987 158 C HN 0.598 nan 8.230 nan 0.000 0.492 159 Y N 2.547 122.802 120.300 -0.076 0.000 2.145 159 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 159 Y C 2.431 178.324 175.900 -0.012 0.000 1.145 159 Y CA 1.633 59.712 58.100 -0.035 0.000 1.148 159 Y CB -0.578 37.863 38.460 -0.031 0.000 0.981 159 Y HN 0.181 nan 8.280 nan 0.000 0.507 160 A N 0.076 122.888 122.820 -0.013 0.000 1.969 160 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 160 A C 1.607 179.122 177.584 -0.115 0.000 1.169 160 A CA 1.783 53.749 52.037 -0.118 0.000 0.635 160 A CB -0.610 18.423 19.000 0.055 0.000 0.810 160 A HN 0.591 nan 8.150 nan 0.000 0.445 161 D N 0.263 120.632 120.400 -0.051 0.000 2.340 161 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 161 D C 0.833 177.102 176.300 -0.052 0.000 1.039 161 D CA 0.688 54.669 54.000 -0.030 0.000 0.866 161 D CB -0.296 40.516 40.800 0.019 0.000 0.913 161 D HN 0.420 nan 8.370 nan 0.000 0.523 162 A N 0.994 123.757 122.820 -0.095 0.000 2.567 162 A HA -0.071 4.249 4.320 -0.000 0.000 0.240 162 A C 1.214 178.755 177.584 -0.071 0.000 1.053 162 A CA 0.336 52.323 52.037 -0.082 0.000 0.755 162 A CB 0.337 19.265 19.000 -0.118 0.000 0.978 162 A HN 0.010 nan 8.150 nan 0.000 0.507 163 K N 0.272 120.646 120.400 -0.043 0.000 2.379 163 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 163 K C 0.513 177.092 176.600 -0.034 0.000 1.031 163 K CA 1.136 57.402 56.287 -0.035 0.000 1.037 163 K CB 0.252 32.740 32.500 -0.020 0.000 0.824 163 K HN 0.924 nan 8.250 nan 0.000 0.516 164 T N -3.004 111.529 114.554 -0.035 0.000 2.896 164 T HA 0.212 4.562 4.350 -0.000 0.000 0.297 164 T C 0.113 174.794 174.700 -0.032 0.000 1.108 164 T CA -0.889 61.194 62.100 -0.029 0.000 1.004 164 T CB 1.769 70.626 68.868 -0.018 0.000 1.159 164 T HN -0.260 nan 8.240 nan 0.000 0.499 165 D N 1.087 121.473 120.400 -0.025 0.000 2.104 165 D HA -0.037 4.603 4.640 -0.000 0.000 0.194 165 D C 2.340 178.635 176.300 -0.009 0.000 0.994 165 D CA 2.011 55.999 54.000 -0.019 0.000 0.830 165 D CB -0.644 40.150 40.800 -0.011 0.000 0.959 165 D HN 0.770 nan 8.370 nan 0.000 0.452 166 A N 0.686 123.502 122.820 -0.006 0.000 1.902 166 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 166 A C 2.129 179.714 177.584 0.002 0.000 1.181 166 A CA 1.964 54.001 52.037 0.000 0.000 0.623 166 A CB -0.675 18.324 19.000 -0.001 0.000 0.818 166 A HN 0.331 nan 8.150 nan 0.000 0.443 167 E N -0.601 119.595 120.200 -0.006 0.000 2.110 167 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 167 E C 2.170 178.769 176.600 -0.001 0.000 0.988 167 E CA 1.407 57.805 56.400 -0.005 0.000 0.804 167 E CB -0.184 29.508 29.700 -0.013 0.000 0.745 167 E HN 0.764 nan 8.360 nan 0.000 0.458 168 Q N -0.105 119.683 119.800 -0.021 0.000 2.079 168 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 168 Q C 2.061 178.103 176.000 0.069 0.000 0.974 168 Q CA 1.529 57.314 55.803 -0.029 0.000 0.840 168 Q CB -0.195 28.476 28.738 -0.111 0.000 0.898 168 Q HN 0.360 nan 8.270 nan 0.000 0.430 169 A N 0.563 123.415 122.820 0.053 0.000 1.972 169 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 169 A C 1.969 179.591 177.584 0.064 0.000 1.169 169 A CA 1.593 53.672 52.037 0.070 0.000 0.635 169 A CB -0.665 18.360 19.000 0.041 0.000 0.810 169 A HN 0.611 nan 8.150 nan 0.000 0.446 170 Q N -0.616 119.212 119.800 0.045 0.000 2.046 170 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 170 Q C 1.578 177.606 176.000 0.047 0.000 0.975 170 Q CA 1.536 57.359 55.803 0.033 0.000 0.836 170 Q CB -0.134 28.615 28.738 0.019 0.000 0.896 170 Q HN 0.562 nan 8.270 nan 0.000 0.428 171 E N 0.782 121.027 120.200 0.075 0.000 2.204 171 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 171 E C 1.975 178.646 176.600 0.118 0.000 0.989 171 E CA 0.455 56.914 56.400 0.098 0.000 0.824 171 E CB -0.146 29.633 29.700 0.132 0.000 0.756 171 E HN 0.441 nan 8.360 nan 0.000 0.477 172 L N 0.229 121.551 121.223 0.165 0.000 2.072 172 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 172 L C 2.215 179.088 176.870 0.005 0.000 1.079 172 L CA 1.213 56.096 54.840 0.072 0.000 0.752 172 L CB -0.265 41.882 42.059 0.147 0.000 0.906 172 L HN 0.058 nan 8.230 nan 0.000 0.436 173 A N 0.064 122.899 122.820 0.026 0.000 1.933 173 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 173 A C 2.383 179.963 177.584 -0.006 0.000 1.175 173 A CA 1.793 53.834 52.037 0.006 0.000 0.628 173 A CB -0.624 18.383 19.000 0.011 0.000 0.814 173 A HN 0.483 nan 8.150 nan 0.000 0.444 174 R N -0.684 119.814 120.500 -0.004 0.000 2.073 174 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 174 R C 1.839 178.125 176.300 -0.024 0.000 1.134 174 R CA 1.889 57.980 56.100 -0.016 0.000 0.952 174 R CB -0.418 29.875 30.300 -0.011 0.000 0.850 174 R HN 0.400 nan 8.270 nan 0.000 0.433 175 I N 1.233 121.782 120.570 -0.035 0.000 2.226 175 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 175 I C 2.489 178.580 176.117 -0.043 0.000 1.100 175 I CA 1.668 62.936 61.300 -0.054 0.000 1.374 175 I CB -0.669 37.266 38.000 -0.109 0.000 1.057 175 I HN 0.292 nan 8.210 nan 0.000 0.413 176 A N -0.057 122.736 122.820 -0.044 0.000 1.858 176 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 176 A C 2.424 180.006 177.584 -0.004 0.000 1.190 176 A CA 2.103 54.123 52.037 -0.029 0.000 0.617 176 A CB -0.698 18.286 19.000 -0.027 0.000 0.827 176 A HN 0.377 nan 8.150 nan 0.000 0.443 177 K N -0.399 120.000 120.400 -0.002 0.000 2.020 177 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 177 K C 2.164 178.789 176.600 0.042 0.000 1.050 177 K CA 1.491 57.784 56.287 0.010 0.000 0.929 177 K CB -0.379 32.114 32.500 -0.013 0.000 0.714 177 K HN 0.376 nan 8.250 nan 0.000 0.443 178 A N 0.862 123.699 122.820 0.029 0.000 1.940 178 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 178 A C 2.310 179.962 177.584 0.113 0.000 1.176 178 A CA 1.993 54.078 52.037 0.080 0.000 0.631 178 A CB -0.855 18.165 19.000 0.032 0.000 0.814 178 A HN 0.519 nan 8.150 nan 0.000 0.446 179 A N -0.958 121.889 122.820 0.045 0.000 1.883 179 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 179 A C 2.318 179.916 177.584 0.024 0.000 1.186 179 A CA 2.380 54.429 52.037 0.019 0.000 0.624 179 A CB -1.379 17.617 19.000 -0.007 0.000 0.822 179 A HN 0.434 nan 8.150 nan 0.000 0.444 180 T N -0.760 113.819 114.554 0.042 0.000 2.720 180 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 180 T C 1.607 176.345 174.700 0.063 0.000 1.037 180 T CA 1.631 63.754 62.100 0.039 0.000 1.144 180 T CB -0.402 68.495 68.868 0.047 0.000 0.864 180 T HN 0.481 nan 8.240 nan 0.000 0.444 181 F N 2.269 122.198 119.950 -0.035 0.000 2.102 181 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 181 F C 2.445 178.221 175.800 -0.040 0.000 1.105 181 F CA 0.971 58.950 58.000 -0.034 0.000 1.239 181 F CB -0.793 38.189 39.000 -0.031 0.000 0.991 181 F HN 0.139 nan 8.300 nan 0.000 0.474 182 A N 0.368 123.114 122.820 -0.123 0.000 1.933 182 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 182 A C 2.406 179.851 177.584 -0.233 0.000 1.175 182 A CA 1.695 53.594 52.037 -0.230 0.000 0.628 182 A CB -1.546 17.406 19.000 -0.081 0.000 0.814 182 A HN 0.518 nan 8.150 nan 0.000 0.444 183 A N 0.415 123.142 122.820 -0.156 0.000 1.933 183 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 183 A C 2.455 179.946 177.584 -0.155 0.000 1.175 183 A CA 2.191 54.144 52.037 -0.140 0.000 0.628 183 A CB -0.975 17.973 19.000 -0.088 0.000 0.814 183 A HN 1.056 nan 8.150 nan 0.000 0.444 184 S N -0.851 114.746 115.700 -0.172 0.000 2.469 184 S HA -0.024 4.446 4.470 -0.000 0.000 0.238 184 S C 1.198 175.674 174.600 -0.206 0.000 0.998 184 S CA 1.260 59.363 58.200 -0.161 0.000 0.957 184 S CB -0.328 62.793 63.200 -0.133 0.000 0.764 184 S HN 0.215 nan 8.310 nan 0.000 0.514 185 L N 1.298 122.350 121.223 -0.285 0.000 2.592 185 L HA 0.439 4.779 4.340 -0.000 0.000 0.227 185 L C 1.851 178.612 176.870 -0.182 0.000 1.127 185 L CA 0.719 55.402 54.840 -0.261 0.000 0.884 185 L CB -0.595 41.252 42.059 -0.354 0.000 1.065 185 L HN 0.544 nan 8.230 nan 0.000 0.457 186 G N -0.798 107.903 108.800 -0.166 0.000 2.179 186 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 186 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 186 G C 0.390 175.185 174.900 -0.174 0.000 0.977 186 G CA 0.153 45.167 45.100 -0.143 0.000 0.641 186 G HN 0.267 nan 8.290 nan 0.000 0.533 187 L N -0.353 120.750 121.223 -0.199 0.000 2.418 187 L HA 0.600 4.940 4.340 -0.000 0.000 0.265 187 L C 0.689 177.365 176.870 -0.325 0.000 1.143 187 L CA -0.694 54.004 54.840 -0.237 0.000 0.809 187 L CB 0.844 42.789 42.059 -0.191 0.000 1.124 187 L HN -0.038 nan 8.230 nan 0.000 0.456 188 K N 1.132 121.207 120.400 -0.541 0.000 2.183 188 K HA 0.467 4.787 4.320 -0.000 0.000 0.274 188 K C -1.099 175.226 176.600 -0.458 0.000 1.009 188 K CA -0.289 55.551 56.287 -0.746 0.000 0.888 188 K CB 1.706 33.114 32.500 -1.820 0.000 1.078 188 K HN 0.264 nan 8.250 nan 0.000 0.459 189 V N 5.138 124.922 119.914 -0.217 0.000 2.448 189 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 189 V C -1.181 174.941 176.094 0.046 0.000 1.025 189 V CA -0.536 61.727 62.300 -0.061 0.000 0.859 189 V CB 1.309 33.102 31.823 -0.050 0.000 0.988 189 V HN 0.809 nan 8.190 nan 0.000 0.431 190 N N 4.250 123.004 118.700 0.089 0.000 2.531 190 N HA 0.945 5.685 4.740 -0.000 0.000 0.290 190 N C -0.684 174.870 175.510 0.074 0.000 1.257 190 N CA -0.063 53.052 53.050 0.109 0.000 0.863 190 N CB 2.120 40.690 38.487 0.138 0.000 1.320 190 N HN 0.993 nan 8.380 nan 0.000 0.538 191 A N -1.115 121.750 122.820 0.075 0.000 2.606 191 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 191 A C -0.627 177.036 177.584 0.131 0.000 1.082 191 A CA -0.153 51.935 52.037 0.084 0.000 0.685 191 A CB 1.616 20.629 19.000 0.021 0.000 1.284 191 A HN 0.802 nan 8.150 nan 0.000 0.408 192 G N -0.785 108.146 108.800 0.219 0.000 2.338 192 G HA2 0.671 4.631 3.960 -0.000 0.000 0.295 192 G HA3 0.671 4.631 3.960 -0.000 0.000 0.295 192 G C -0.871 174.299 174.900 0.450 0.000 1.461 192 G CA 0.598 45.853 45.100 0.258 0.000 0.817 192 G HN 2.646 nan 8.290 nan 0.000 0.556 193 H N -1.533 117.677 119.070 0.232 0.000 4.489 193 H HA 0.356 4.912 4.556 0.000 0.000 0.348 193 H C 1.106 176.581 175.328 0.245 0.000 0.807 193 H CA 2.005 58.211 56.048 0.264 0.000 0.974 193 H CB -0.687 29.340 29.762 0.441 0.000 1.238 193 H HN 2.669 nan 8.280 nan 0.000 0.345 194 G N 2.933 111.606 108.800 -0.211 0.000 2.179 194 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 194 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 194 G C 0.394 175.324 174.900 0.050 0.000 0.977 194 G CA 0.101 45.147 45.100 -0.091 0.000 0.641 194 G HN 0.658 nan 8.290 nan 0.000 0.533 195 L N 1.856 123.124 121.223 0.075 0.000 2.453 195 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 195 L C 1.277 178.156 176.870 0.015 0.000 1.182 195 L CA 0.601 55.487 54.840 0.077 0.000 0.858 195 L CB 0.806 42.892 42.059 0.046 0.000 1.120 195 L HN 0.476 nan 8.230 nan 0.000 0.474 196 T N -1.774 112.794 114.554 0.024 0.000 2.773 196 T HA 0.334 4.684 4.350 -0.000 0.000 0.278 196 T C 0.694 175.342 174.700 -0.087 0.000 1.011 196 T CA -0.574 61.527 62.100 0.001 0.000 1.014 196 T CB 0.634 69.577 68.868 0.126 0.000 1.293 196 T HN 0.332 nan 8.240 nan 0.000 0.554 197 Y N -0.468 119.768 120.300 -0.107 0.000 2.571 197 Y HA 0.112 4.662 4.550 0.000 0.000 0.294 197 Y C 2.098 177.798 175.900 -0.333 0.000 1.141 197 Y CA 1.007 58.966 58.100 -0.234 0.000 1.308 197 Y CB -0.529 37.728 38.460 -0.338 0.000 1.002 197 Y HN 0.769 nan 8.280 nan 0.000 0.551 198 H N -1.655 117.505 119.070 0.149 0.000 2.705 198 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 198 H C 1.075 176.450 175.328 0.077 0.000 0.998 198 H CA 0.495 56.600 56.048 0.096 0.000 1.193 198 H CB 0.270 30.075 29.762 0.071 0.000 1.485 198 H HN 0.466 nan 8.280 nan 0.000 0.521 199 N N -0.654 118.149 118.700 0.172 0.000 2.118 199 N HA -0.013 4.727 4.740 -0.000 0.000 0.226 199 N C 0.873 176.530 175.510 0.245 0.000 1.305 199 N CA 0.154 53.333 53.050 0.214 0.000 0.890 199 N CB 0.446 39.028 38.487 0.159 0.000 1.118 199 N HN 0.020 nan 8.380 nan 0.000 0.511 200 V N 1.912 121.892 119.914 0.110 0.000 2.453 200 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 200 V C 2.208 178.318 176.094 0.026 0.000 1.048 200 V CA 1.714 64.039 62.300 0.042 0.000 1.049 200 V CB -0.423 31.372 31.823 -0.048 0.000 0.672 200 V HN 0.213 nan 8.190 nan 0.000 0.457 201 K N 0.223 120.648 120.400 0.041 0.000 2.074 201 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 201 K C 2.236 178.850 176.600 0.023 0.000 1.048 201 K CA 1.638 57.942 56.287 0.029 0.000 0.926 201 K CB -0.512 32.013 32.500 0.043 0.000 0.713 201 K HN 0.582 nan 8.250 nan 0.000 0.444 202 A N 1.020 123.873 122.820 0.056 0.000 1.933 202 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 202 A C 2.043 179.581 177.584 -0.077 0.000 1.175 202 A CA 1.454 53.507 52.037 0.027 0.000 0.628 202 A CB -0.379 18.699 19.000 0.130 0.000 0.814 202 A HN 0.151 nan 8.150 nan 0.000 0.444 203 I N -0.337 120.155 120.570 -0.131 0.000 2.406 203 I HA -0.073 4.097 4.170 -0.000 0.000 0.249 203 I C 2.796 178.859 176.117 -0.090 0.000 1.122 203 I CA 1.104 62.298 61.300 -0.176 0.000 1.431 203 I CB -0.383 37.494 38.000 -0.205 0.000 1.087 203 I HN 0.260 nan 8.210 nan 0.000 0.424 204 A N 0.571 123.357 122.820 -0.057 0.000 1.933 204 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 204 A C 2.491 180.055 177.584 -0.032 0.000 1.175 204 A CA 1.743 53.756 52.037 -0.040 0.000 0.628 204 A CB -0.990 17.992 19.000 -0.030 0.000 0.814 204 A HN 0.388 nan 8.150 nan 0.000 0.444 205 A N -0.325 122.477 122.820 -0.028 0.000 2.070 205 A HA 0.096 4.416 4.320 -0.000 0.000 0.220 205 A C 1.040 178.610 177.584 -0.023 0.000 1.159 205 A CA 0.423 52.448 52.037 -0.019 0.000 0.656 205 A CB -0.599 18.394 19.000 -0.011 0.000 0.800 205 A HN 0.486 nan 8.150 nan 0.000 0.453 206 I N 0.958 121.506 120.570 -0.036 0.000 2.578 206 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 206 I C -1.427 174.677 176.117 -0.022 0.000 1.126 206 I CA -1.339 59.941 61.300 -0.033 0.000 1.380 206 I CB 0.882 38.852 38.000 -0.050 0.000 1.408 206 I HN 0.101 nan 8.210 nan 0.000 0.532 207 P HA -0.232 nan 4.420 nan 0.000 0.217 207 P C 1.058 178.355 177.300 -0.005 0.000 1.158 207 P CA 1.445 64.540 63.100 -0.008 0.000 0.887 207 P CB 0.208 31.904 31.700 -0.006 0.000 0.792 208 E N -1.663 118.532 120.200 -0.009 0.000 2.265 208 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 208 E C 0.623 177.227 176.600 0.005 0.000 0.996 208 E CA 0.579 56.974 56.400 -0.009 0.000 0.832 208 E CB -0.654 29.034 29.700 -0.020 0.000 0.756 208 E HN 0.210 nan 8.360 nan 0.000 0.491 209 M N 0.756 120.359 119.600 0.005 0.000 2.260 209 M HA -0.050 4.430 4.480 -0.000 0.000 0.348 209 M C 1.248 177.584 176.300 0.060 0.000 1.342 209 M CA 0.906 56.219 55.300 0.022 0.000 1.040 209 M CB 0.225 32.822 32.600 -0.006 0.000 1.810 209 M HN 0.194 nan 8.290 nan 0.000 0.453 210 H N 1.996 121.062 119.070 -0.007 0.000 2.393 210 H HA 0.263 4.819 4.556 0.000 0.000 0.307 210 H C -0.301 175.047 175.328 0.032 0.000 1.038 210 H CA 0.693 56.752 56.048 0.019 0.000 1.351 210 H CB 1.023 30.809 29.762 0.039 0.000 1.464 210 H HN 0.755 nan 8.280 nan 0.000 0.575 211 E N 0.676 120.906 120.200 0.051 0.000 2.308 211 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 211 E C -1.527 175.079 176.600 0.009 0.000 0.890 211 E CA -0.568 55.816 56.400 -0.027 0.000 0.754 211 E CB 2.123 31.827 29.700 0.007 0.000 1.207 211 E HN 0.210 nan 8.360 nan 0.000 0.426 212 L N 3.583 124.795 121.223 -0.018 0.000 2.307 212 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 212 L C -0.388 176.480 176.870 -0.002 0.000 1.023 212 L CA -1.046 53.793 54.840 -0.002 0.000 0.810 212 L CB 1.404 43.451 42.059 -0.020 0.000 1.231 212 L HN 0.445 nan 8.230 nan 0.000 0.423 213 N N 4.942 123.656 118.700 0.024 0.000 2.444 213 N HA 0.575 5.315 4.740 -0.000 0.000 0.262 213 N C -0.866 174.663 175.510 0.031 0.000 0.974 213 N CA -0.207 52.853 53.050 0.018 0.000 0.933 213 N CB 2.255 40.756 38.487 0.023 0.000 1.137 213 N HN 0.449 nan 8.380 nan 0.000 0.498 214 I N 0.141 120.716 120.570 0.007 0.000 2.545 214 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 214 I C 1.030 177.158 176.117 0.018 0.000 1.040 214 I CA -0.612 60.692 61.300 0.007 0.000 1.068 214 I CB 2.361 40.332 38.000 -0.049 0.000 1.251 214 I HN 0.514 nan 8.210 nan 0.000 0.424 215 G N 2.123 110.961 108.800 0.062 0.000 2.443 215 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.188 215 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.188 215 G C 1.243 176.252 174.900 0.182 0.000 1.654 215 G CA 0.176 45.336 45.100 0.098 0.000 0.685 215 G HN 0.681 nan 8.290 nan 0.000 0.694 216 H N 1.136 120.330 119.070 0.208 0.000 2.292 216 H HA -0.214 4.342 4.556 0.000 0.000 0.292 216 H C 2.720 178.091 175.328 0.072 0.000 1.100 216 H CA 2.170 58.321 56.048 0.171 0.000 1.238 216 H CB -0.116 29.687 29.762 0.068 0.000 1.355 216 H HN 0.289 nan 8.280 nan 0.000 0.484 217 A N 0.897 123.717 122.820 -0.001 0.000 1.908 217 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 217 A C 2.741 180.392 177.584 0.111 0.000 1.181 217 A CA 1.643 53.684 52.037 0.006 0.000 0.627 217 A CB -0.749 18.277 19.000 0.043 0.000 0.818 217 A HN 0.475 nan 8.150 nan 0.000 0.445 218 I N -0.107 120.506 120.570 0.073 0.000 2.163 218 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 218 I C 2.160 178.329 176.117 0.087 0.000 1.081 218 I CA 0.893 62.276 61.300 0.138 0.000 1.353 218 I CB -0.266 37.768 38.000 0.055 0.000 1.054 218 I HN 0.237 nan 8.210 nan 0.000 0.407 219 I N 0.994 121.583 120.570 0.031 0.000 2.286 219 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 219 I C 2.706 178.791 176.117 -0.052 0.000 1.115 219 I CA 1.758 63.066 61.300 0.013 0.000 1.392 219 I CB -2.117 35.920 38.000 0.061 0.000 1.065 219 I HN 0.259 nan 8.210 nan 0.000 0.418 220 G N 0.714 109.416 108.800 -0.165 0.000 2.442 220 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 220 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 220 G C 1.888 176.736 174.900 -0.087 0.000 1.141 220 G CA 0.948 45.934 45.100 -0.190 0.000 0.763 220 G HN 0.258 nan 8.290 nan 0.000 0.554 221 R N 1.088 121.564 120.500 -0.040 0.000 2.062 221 R HA 0.228 4.568 4.340 -0.000 0.000 0.229 221 R C 2.781 179.049 176.300 -0.053 0.000 1.128 221 R CA 1.682 57.732 56.100 -0.084 0.000 0.960 221 R CB -1.025 29.194 30.300 -0.136 0.000 0.855 221 R HN 0.186 nan 8.270 nan 0.000 0.432 222 A N 0.596 123.412 122.820 -0.006 0.000 1.948 222 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 222 A C 2.247 179.828 177.584 -0.005 0.000 1.177 222 A CA 2.181 54.221 52.037 0.004 0.000 0.636 222 A CB -1.199 17.817 19.000 0.027 0.000 0.815 222 A HN 0.374 nan 8.150 nan 0.000 0.449 223 V N -3.352 116.556 119.914 -0.011 0.000 2.720 223 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 223 V C 2.078 178.163 176.094 -0.014 0.000 1.082 223 V CA 2.035 64.331 62.300 -0.006 0.000 1.101 223 V CB -0.796 31.024 31.823 -0.005 0.000 0.693 223 V HN 0.444 nan 8.190 nan 0.000 0.479 224 M N 1.875 121.457 119.600 -0.029 0.000 2.398 224 M HA 0.072 4.552 4.480 -0.000 0.000 0.261 224 M C 2.356 178.636 176.300 -0.033 0.000 1.125 224 M CA 2.219 57.499 55.300 -0.034 0.000 1.183 224 M CB -1.401 31.169 32.600 -0.050 0.000 1.322 224 M HN 0.681 nan 8.290 nan 0.000 0.467 225 T N -1.986 112.543 114.554 -0.042 0.000 3.060 225 T HA 0.459 4.809 4.350 -0.000 0.000 0.249 225 T C 0.865 175.553 174.700 -0.018 0.000 1.079 225 T CA 0.458 62.535 62.100 -0.037 0.000 1.013 225 T CB -0.038 68.796 68.868 -0.058 0.000 0.975 225 T HN 0.599 nan 8.240 nan 0.000 0.518 226 G N 0.634 109.429 108.800 -0.009 0.000 2.712 226 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 226 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 226 G C 0.117 175.026 174.900 0.015 0.000 1.181 226 G CA -0.253 44.850 45.100 0.005 0.000 0.762 226 G HN 0.285 nan 8.290 nan 0.000 0.641 227 L N 0.803 122.042 121.223 0.027 0.000 2.083 227 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 227 L C 3.008 179.903 176.870 0.041 0.000 1.083 227 L CA 2.525 57.388 54.840 0.039 0.000 0.752 227 L CB -0.232 41.854 42.059 0.044 0.000 0.899 227 L HN 0.869 nan 8.230 nan 0.000 0.433 228 K N -0.050 120.371 120.400 0.035 0.000 1.985 228 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 228 K C 1.573 178.193 176.600 0.034 0.000 1.047 228 K CA 2.065 58.373 56.287 0.034 0.000 0.932 228 K CB -0.080 32.437 32.500 0.028 0.000 0.716 228 K HN 0.256 nan 8.250 nan 0.000 0.439 229 D N 0.418 120.833 120.400 0.025 0.000 2.178 229 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 229 D C 1.781 178.107 176.300 0.043 0.000 0.974 229 D CA 1.204 55.217 54.000 0.022 0.000 0.841 229 D CB -0.196 40.604 40.800 0.000 0.000 0.953 229 D HN 0.396 nan 8.370 nan 0.000 0.478 230 A N 0.556 123.408 122.820 0.053 0.000 1.877 230 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 230 A C 2.507 180.204 177.584 0.187 0.000 1.186 230 A CA 1.314 53.425 52.037 0.123 0.000 0.620 230 A CB -0.723 18.343 19.000 0.110 0.000 0.822 230 A HN 0.150 nan 8.150 nan 0.000 0.443 231 V N -0.181 119.794 119.914 0.102 0.000 2.307 231 V HA -0.202 3.917 4.120 -0.000 0.000 0.245 231 V C 3.061 179.191 176.094 0.060 0.000 1.045 231 V CA 1.845 64.185 62.300 0.067 0.000 1.024 231 V CB -1.319 30.528 31.823 0.041 0.000 0.651 231 V HN 0.607 nan 8.190 nan 0.000 0.449 232 A N -0.612 122.242 122.820 0.057 0.000 1.908 232 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 232 A C 2.247 179.867 177.584 0.060 0.000 1.181 232 A CA 1.800 53.864 52.037 0.045 0.000 0.627 232 A CB -0.461 18.560 19.000 0.035 0.000 0.818 232 A HN 0.493 nan 8.150 nan 0.000 0.445 233 E N -0.933 119.329 120.200 0.104 0.000 2.038 233 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 233 E C 1.963 178.656 176.600 0.156 0.000 1.000 233 E CA 1.698 58.187 56.400 0.149 0.000 0.803 233 E CB -0.410 29.420 29.700 0.216 0.000 0.750 233 E HN 0.562 nan 8.360 nan 0.000 0.448 234 M N 1.159 120.844 119.600 0.141 0.000 2.080 234 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 234 M C 1.991 178.259 176.300 -0.053 0.000 1.068 234 M CA 1.681 56.930 55.300 -0.086 0.000 1.109 234 M CB -0.296 32.163 32.600 -0.235 0.000 1.342 234 M HN -0.158 nan 8.290 nan 0.000 0.405 235 K N -0.143 120.246 120.400 -0.018 0.000 2.057 235 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 235 K C 2.209 178.804 176.600 -0.009 0.000 1.049 235 K CA 1.757 58.033 56.287 -0.019 0.000 0.931 235 K CB -0.459 32.037 32.500 -0.008 0.000 0.714 235 K HN 0.441 nan 8.250 nan 0.000 0.440 236 R N 0.047 120.552 120.500 0.009 0.000 2.081 236 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 236 R C 2.183 178.488 176.300 0.009 0.000 1.131 236 R CA 1.547 57.654 56.100 0.012 0.000 0.960 236 R CB -0.315 29.999 30.300 0.023 0.000 0.856 236 R HN 0.218 nan 8.270 nan 0.000 0.436 237 L N 0.130 121.360 121.223 0.012 0.000 2.083 237 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 237 L C 2.641 179.506 176.870 -0.008 0.000 1.083 237 L CA 1.406 56.250 54.840 0.008 0.000 0.752 237 L CB -0.352 41.713 42.059 0.009 0.000 0.899 237 L HN 0.301 nan 8.230 nan 0.000 0.433 238 M N -0.582 119.004 119.600 -0.023 0.000 2.086 238 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 238 M C 2.283 178.571 176.300 -0.020 0.000 1.067 238 M CA 1.754 57.036 55.300 -0.029 0.000 1.116 238 M CB -0.320 32.255 32.600 -0.042 0.000 1.348 238 M HN 0.203 nan 8.290 nan 0.000 0.407 239 L N -0.338 120.876 121.223 -0.016 0.000 2.141 239 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 239 L C 2.235 179.102 176.870 -0.005 0.000 1.094 239 L CA 1.271 56.104 54.840 -0.012 0.000 0.763 239 L CB -0.692 41.361 42.059 -0.009 0.000 0.908 239 L HN 0.379 nan 8.230 nan 0.000 0.437 240 E N 0.281 120.480 120.200 -0.000 0.000 2.110 240 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 240 E C 2.290 178.893 176.600 0.004 0.000 0.988 240 E CA 1.156 57.559 56.400 0.005 0.000 0.804 240 E CB -0.128 29.578 29.700 0.010 0.000 0.745 240 E HN 0.491 nan 8.360 nan 0.000 0.458 241 A N 1.198 124.019 122.820 0.002 0.000 1.969 241 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 241 A C 2.050 179.633 177.584 -0.002 0.000 1.169 241 A CA 0.956 52.994 52.037 0.002 0.000 0.635 241 A CB -0.131 18.868 19.000 -0.001 0.000 0.810 241 A HN -0.016 nan 8.150 nan 0.000 0.445 242 R N 0.033 120.529 120.500 -0.007 0.000 2.200 242 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 242 R C 1.502 177.800 176.300 -0.004 0.000 1.033 242 R CA 0.527 56.622 56.100 -0.008 0.000 1.000 242 R CB -1.254 29.039 30.300 -0.013 0.000 0.906 242 R HN 0.481 nan 8.270 nan 0.000 0.462 243 G N 0.000 108.799 108.800 -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 45.100 45.100 0.001 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925