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 1ho1_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEXXXXX DATA SEQUENCE XXEGGLDVAG 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 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 E N 1.536 121.734 120.200 -0.004 0.000 1.924 3 E HA 0.565 4.914 4.350 -0.001 0.000 0.261 3 E C -0.152 176.413 176.600 -0.059 0.000 1.088 3 E CA -0.494 55.892 56.400 -0.022 0.000 0.909 3 E CB 0.355 30.047 29.700 -0.013 0.000 1.112 3 E HN 0.398 nan 8.360 nan 0.000 0.425 4 L N 4.098 125.287 121.223 -0.057 0.000 2.640 4 L HA -0.026 4.314 4.340 -0.001 0.000 0.280 4 L C -0.345 176.463 176.870 -0.104 0.000 1.229 4 L CA 0.539 55.329 54.840 -0.083 0.000 0.919 4 L CB 0.240 42.268 42.059 -0.052 0.000 1.168 4 L HN 0.663 nan 8.230 nan 0.000 0.496 5 L N 5.465 126.591 121.223 -0.160 0.000 2.344 5 L HA 0.499 4.838 4.340 -0.001 0.000 0.272 5 L C -0.253 176.553 176.870 -0.107 0.000 1.035 5 L CA -0.650 54.104 54.840 -0.143 0.000 0.807 5 L CB 1.874 43.806 42.059 -0.211 0.000 1.237 5 L HN 0.496 nan 8.230 nan 0.000 0.442 6 L N 1.296 122.471 121.223 -0.079 0.000 2.333 6 L HA 0.650 4.989 4.340 -0.001 0.000 0.280 6 L C -0.321 176.513 176.870 -0.061 0.000 1.004 6 L CA -0.198 54.603 54.840 -0.066 0.000 0.820 6 L CB 1.628 43.656 42.059 -0.052 0.000 1.247 6 L HN 0.703 nan 8.230 nan 0.000 0.416 7 G N 4.436 113.198 108.800 -0.063 0.000 2.368 7 G HA2 0.526 4.485 3.960 -0.001 0.000 0.320 7 G HA3 0.526 4.485 3.960 -0.001 0.000 0.320 7 G C -1.043 173.827 174.900 -0.049 0.000 1.158 7 G CA -0.296 44.770 45.100 -0.057 0.000 0.912 7 G HN 0.390 nan 8.290 nan 0.000 0.456 8 V N 3.569 123.457 119.914 -0.043 0.000 2.370 8 V HA 0.248 4.368 4.120 -0.001 0.000 0.279 8 V C -0.001 176.064 176.094 -0.049 0.000 1.029 8 V CA -1.242 61.032 62.300 -0.043 0.000 0.870 8 V CB 1.421 33.224 31.823 -0.032 0.000 0.984 8 V HN 0.748 nan 8.190 nan 0.000 0.451 9 N N 5.236 123.899 118.700 -0.063 0.000 2.406 9 N HA 0.219 4.958 4.740 -0.001 0.000 0.251 9 N C 0.592 176.040 175.510 -0.103 0.000 1.069 9 N CA -0.360 52.640 53.050 -0.084 0.000 0.947 9 N CB 1.252 39.676 38.487 -0.104 0.000 1.111 9 N HN 0.785 nan 8.380 nan 0.000 0.497 10 I N -0.147 120.371 120.570 -0.087 0.000 3.861 10 I HA 0.179 4.349 4.170 -0.001 0.000 0.329 10 I C 0.331 176.381 176.117 -0.111 0.000 1.321 10 I CA -0.291 60.965 61.300 -0.074 0.000 1.126 10 I CB 0.106 38.082 38.000 -0.039 0.000 1.018 10 I HN 0.111 nan 8.210 nan 0.000 0.407 11 D N 2.011 122.278 120.400 -0.222 0.000 2.133 11 D HA -0.239 4.401 4.640 -0.001 0.000 0.192 11 D C 1.786 177.947 176.300 -0.232 0.000 1.001 11 D CA 1.794 55.537 54.000 -0.427 0.000 0.844 11 D CB -0.349 39.975 40.800 -0.794 0.000 0.944 11 D HN 0.508 nan 8.370 nan 0.000 0.447 12 H N -0.251 118.718 119.070 -0.168 0.000 2.545 12 H HA 0.013 4.568 4.556 -0.001 0.000 0.282 12 H C 1.996 177.309 175.328 -0.025 0.000 1.020 12 H CA 0.062 56.074 56.048 -0.060 0.000 1.243 12 H CB -0.017 29.763 29.762 0.030 0.000 1.377 12 H HN 0.190 nan 8.280 nan 0.000 0.581 13 I N 0.238 120.856 120.570 0.081 0.000 2.202 13 I HA -0.150 4.020 4.170 -0.001 0.000 0.242 13 I C 2.529 178.678 176.117 0.054 0.000 1.091 13 I CA 1.093 62.428 61.300 0.059 0.000 1.368 13 I CB -1.250 36.774 38.000 0.039 0.000 1.058 13 I HN 0.158 nan 8.210 nan 0.000 0.410 14 A N 1.057 123.903 122.820 0.043 0.000 1.933 14 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 14 A C 2.444 180.079 177.584 0.085 0.000 1.175 14 A CA 2.646 54.719 52.037 0.061 0.000 0.628 14 A CB -1.182 17.867 19.000 0.083 0.000 0.814 14 A HN 0.569 nan 8.150 nan 0.000 0.444 15 T N -1.760 112.859 114.554 0.108 0.000 2.684 15 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 15 T C 1.757 176.481 174.700 0.040 0.000 1.036 15 T CA 1.597 63.755 62.100 0.097 0.000 1.148 15 T CB -0.552 68.352 68.868 0.059 0.000 0.863 15 T HN 0.180 nan 8.240 nan 0.000 0.436 16 L N 1.539 122.783 121.223 0.035 0.000 2.017 16 L HA 0.104 4.444 4.340 -0.001 0.000 0.208 16 L C 2.862 179.738 176.870 0.010 0.000 1.073 16 L CA 1.774 56.628 54.840 0.024 0.000 0.745 16 L CB -1.006 41.077 42.059 0.040 0.000 0.894 16 L HN 0.311 nan 8.230 nan 0.000 0.432 17 R N -0.632 119.871 120.500 0.005 0.000 2.070 17 R HA -0.192 4.148 4.340 -0.001 0.000 0.232 17 R C 1.986 178.251 176.300 -0.059 0.000 1.138 17 R CA 1.873 57.944 56.100 -0.048 0.000 0.936 17 R CB -0.309 29.969 30.300 -0.037 0.000 0.839 17 R HN 0.396 nan 8.270 nan 0.000 0.429 18 N N 0.713 119.401 118.700 -0.019 0.000 2.348 18 N HA -0.148 4.592 4.740 -0.001 0.000 0.185 18 N C 1.402 176.898 175.510 -0.024 0.000 1.019 18 N CA 1.304 54.343 53.050 -0.018 0.000 0.880 18 N CB -0.357 38.137 38.487 0.011 0.000 0.965 18 N HN 0.372 nan 8.380 nan 0.000 0.437 19 A N -0.149 122.660 122.820 -0.018 0.000 2.131 19 A HA -0.062 4.257 4.320 -0.001 0.000 0.220 19 A C 2.181 179.749 177.584 -0.026 0.000 1.158 19 A CA 1.483 53.510 52.037 -0.016 0.000 0.665 19 A CB -0.143 18.852 19.000 -0.008 0.000 0.795 19 A HN 0.188 nan 8.150 nan 0.000 0.460 20 R N -2.862 117.608 120.500 -0.049 0.000 2.544 20 R HA 0.280 4.619 4.340 -0.001 0.000 0.303 20 R C 0.985 177.237 176.300 -0.081 0.000 0.939 20 R CA 1.038 57.103 56.100 -0.058 0.000 1.102 20 R CB 0.212 30.474 30.300 -0.062 0.000 1.440 20 R HN 0.737 nan 8.270 nan 0.000 0.532 21 G N 0.831 109.576 108.800 -0.092 0.000 2.143 21 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.248 21 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.248 21 G C 0.239 175.061 174.900 -0.130 0.000 0.991 21 G CA 0.813 45.860 45.100 -0.089 0.000 0.689 21 G HN 0.573 nan 8.290 nan 0.000 0.522 22 T N -3.561 110.848 114.554 -0.240 0.000 2.880 22 T HA 0.780 5.130 4.350 -0.001 0.000 0.279 22 T C 1.540 176.051 174.700 -0.315 0.000 0.990 22 T CA 0.368 62.264 62.100 -0.340 0.000 0.938 22 T CB 1.726 70.137 68.868 -0.761 0.000 1.206 22 T HN 1.243 nan 8.240 nan 0.000 0.573 23 A N -0.409 122.257 122.820 -0.257 0.000 2.178 23 A HA 0.334 4.654 4.320 -0.001 0.000 0.211 23 A C 0.365 177.908 177.584 -0.069 0.000 1.157 23 A CA -0.062 51.916 52.037 -0.098 0.000 0.780 23 A CB -0.863 18.150 19.000 0.022 0.000 0.828 23 A HN 0.820 nan 8.150 nan 0.000 0.476 24 Y N -1.426 118.887 120.300 0.022 0.000 2.487 24 Y HA 0.753 5.303 4.550 -0.001 0.000 0.337 24 Y C -2.981 172.934 175.900 0.023 0.000 1.076 24 Y CA -4.339 53.775 58.100 0.024 0.000 1.115 24 Y CB 0.563 39.035 38.460 0.020 0.000 1.235 24 Y HN -0.111 nan 8.280 nan 0.000 0.468 25 P HA 0.084 nan 4.420 nan 0.000 0.277 25 P C -1.035 176.331 177.300 0.110 0.000 1.240 25 P CA -0.152 63.061 63.100 0.188 0.000 0.798 25 P CB 1.507 33.291 31.700 0.140 0.000 0.979 26 D N 2.317 122.785 120.400 0.113 0.000 2.274 26 D HA 0.189 4.829 4.640 -0.001 0.000 0.239 26 D C -1.615 174.728 176.300 0.072 0.000 1.104 26 D CA -2.265 51.786 54.000 0.084 0.000 0.840 26 D CB 1.202 42.060 40.800 0.096 0.000 1.100 26 D HN 0.051 nan 8.370 nan 0.000 0.477 27 P HA -0.153 nan 4.420 nan 0.000 0.217 27 P C 1.559 178.876 177.300 0.029 0.000 1.148 27 P CA 0.589 63.709 63.100 0.032 0.000 0.828 27 P CB 0.430 32.141 31.700 0.019 0.000 0.783 28 V N -0.239 119.702 119.914 0.044 0.000 2.392 28 V HA -0.283 3.837 4.120 -0.001 0.000 0.249 28 V C 2.639 178.816 176.094 0.139 0.000 1.059 28 V CA 1.947 64.274 62.300 0.046 0.000 1.051 28 V CB -1.151 30.728 31.823 0.093 0.000 0.658 28 V HN 0.228 nan 8.190 nan 0.000 0.455 29 Q N -0.137 119.768 119.800 0.175 0.000 2.046 29 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 29 Q C 2.318 178.426 176.000 0.180 0.000 0.975 29 Q CA 1.733 57.674 55.803 0.230 0.000 0.836 29 Q CB -0.276 28.548 28.738 0.144 0.000 0.896 29 Q HN 0.608 nan 8.270 nan 0.000 0.428 30 A N 0.881 123.762 122.820 0.101 0.000 1.940 30 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 30 A C 2.252 179.864 177.584 0.046 0.000 1.176 30 A CA 1.810 53.888 52.037 0.067 0.000 0.631 30 A CB -0.927 18.098 19.000 0.042 0.000 0.814 30 A HN 0.568 nan 8.150 nan 0.000 0.446 31 A N -1.130 121.690 122.820 0.000 0.000 1.877 31 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 31 A C 1.998 179.539 177.584 -0.072 0.000 1.186 31 A CA 1.423 53.411 52.037 -0.081 0.000 0.620 31 A CB -0.766 18.124 19.000 -0.184 0.000 0.822 31 A HN 0.490 nan 8.150 nan 0.000 0.443 32 F N -0.010 119.946 119.950 0.010 0.000 2.095 32 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 32 F C 2.205 178.009 175.800 0.007 0.000 1.104 32 F CA 1.514 59.519 58.000 0.008 0.000 1.232 32 F CB -0.362 38.643 39.000 0.009 0.000 0.987 32 F HN 0.125 nan 8.300 nan 0.000 0.475 33 I N -0.074 120.619 120.570 0.204 0.000 2.127 33 I HA -0.382 3.787 4.170 -0.001 0.000 0.241 33 I C 2.690 178.852 176.117 0.076 0.000 1.075 33 I CA 1.399 62.768 61.300 0.114 0.000 1.334 33 I CB -0.811 37.240 38.000 0.085 0.000 1.040 33 I HN 0.131 nan 8.210 nan 0.000 0.405 34 A N 0.295 123.147 122.820 0.054 0.000 1.883 34 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 34 A C 2.188 179.786 177.584 0.023 0.000 1.186 34 A CA 1.911 53.964 52.037 0.028 0.000 0.624 34 A CB -0.732 18.272 19.000 0.007 0.000 0.822 34 A HN 0.492 nan 8.150 nan 0.000 0.444 35 E N -0.649 119.564 120.200 0.022 0.000 2.265 35 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 35 E C 1.609 178.231 176.600 0.038 0.000 0.996 35 E CA 1.137 57.547 56.400 0.017 0.000 0.832 35 E CB -0.102 29.601 29.700 0.004 0.000 0.756 35 E HN 0.744 nan 8.360 nan 0.000 0.491 36 Q N -1.092 118.743 119.800 0.058 0.000 2.247 36 Q HA 0.219 4.559 4.340 -0.001 0.000 0.204 36 Q C 0.796 176.819 176.000 0.037 0.000 0.872 36 Q CA -0.005 55.830 55.803 0.053 0.000 0.951 36 Q CB 1.138 29.919 28.738 0.072 0.000 1.099 36 Q HN 0.100 nan 8.270 nan 0.000 0.501 37 A N -0.716 122.124 122.820 0.032 0.000 2.545 37 A HA 0.555 4.875 4.320 -0.001 0.000 0.263 37 A C 1.088 178.684 177.584 0.020 0.000 1.202 37 A CA 0.414 52.468 52.037 0.027 0.000 0.959 37 A CB 0.522 19.540 19.000 0.031 0.000 1.124 37 A HN 0.306 nan 8.150 nan 0.000 0.543 38 G N -1.687 107.121 108.800 0.013 0.000 2.260 38 G HA2 0.239 4.199 3.960 -0.001 0.000 0.179 38 G HA3 0.239 4.199 3.960 -0.001 0.000 0.179 38 G C 0.398 175.295 174.900 -0.006 0.000 1.002 38 G CA -0.049 45.053 45.100 0.004 0.000 0.677 38 G HN 1.456 nan 8.290 nan 0.000 0.486 39 A N 0.522 123.339 122.820 -0.005 0.000 2.401 39 A HA 0.596 4.915 4.320 -0.001 0.000 0.259 39 A C 0.825 178.397 177.584 -0.020 0.000 1.103 39 A CA 0.551 52.578 52.037 -0.017 0.000 0.789 39 A CB 0.378 19.368 19.000 -0.017 0.000 1.035 39 A HN 0.151 nan 8.150 nan 0.000 0.491 40 D N 1.202 121.584 120.400 -0.029 0.000 2.379 40 D HA 0.249 4.888 4.640 -0.001 0.000 0.208 40 D C 0.706 176.991 176.300 -0.025 0.000 1.065 40 D CA 1.262 55.245 54.000 -0.029 0.000 0.848 40 D CB 0.792 41.568 40.800 -0.040 0.000 0.949 40 D HN 0.729 nan 8.370 nan 0.000 0.509 41 G N 0.273 109.058 108.800 -0.025 0.000 2.601 41 G HA2 0.465 4.424 3.960 -0.001 0.000 0.291 41 G HA3 0.465 4.424 3.960 -0.001 0.000 0.291 41 G C -1.655 173.232 174.900 -0.022 0.000 1.456 41 G CA -0.526 44.567 45.100 -0.013 0.000 0.804 41 G HN -0.103 nan 8.290 nan 0.000 0.499 42 I N 0.936 121.495 120.570 -0.019 0.000 2.465 42 I HA 0.517 4.687 4.170 -0.001 0.000 0.291 42 I C -0.142 175.966 176.117 -0.015 0.000 1.014 42 I CA -0.523 60.760 61.300 -0.030 0.000 1.093 42 I CB 1.730 39.700 38.000 -0.051 0.000 1.267 42 I HN 0.359 nan 8.210 nan 0.000 0.431 43 T N 5.723 120.262 114.554 -0.024 0.000 2.856 43 T HA 0.714 5.063 4.350 -0.001 0.000 0.283 43 T C -0.328 174.361 174.700 -0.019 0.000 1.008 43 T CA -0.557 61.532 62.100 -0.018 0.000 0.997 43 T CB 2.177 71.024 68.868 -0.035 0.000 0.992 43 T HN 0.465 nan 8.240 nan 0.000 0.454 44 V N 0.588 120.506 119.914 0.008 0.000 2.808 44 V HA 0.546 4.666 4.120 -0.001 0.000 0.308 44 V C -0.998 175.164 176.094 0.113 0.000 1.099 44 V CA -1.022 61.300 62.300 0.038 0.000 0.920 44 V CB 1.842 33.687 31.823 0.037 0.000 1.014 44 V HN 1.059 nan 8.190 nan 0.000 0.425 45 H N 5.231 124.329 119.070 0.048 0.000 2.623 45 H HA 0.502 5.057 4.556 -0.001 0.000 0.299 45 H C -0.939 174.469 175.328 0.133 0.000 1.052 45 H CA -0.994 55.104 56.048 0.083 0.000 1.231 45 H CB 1.531 31.354 29.762 0.102 0.000 1.389 45 H HN 0.777 nan 8.280 nan 0.000 0.469 46 L N 7.190 128.600 121.223 0.311 0.000 2.312 46 L HA 0.292 4.631 4.340 -0.001 0.000 0.287 46 L C -0.207 176.702 176.870 0.064 0.000 1.091 46 L CA 0.169 55.086 54.840 0.128 0.000 0.846 46 L CB -0.141 41.974 42.059 0.093 0.000 1.219 46 L HN 0.806 nan 8.230 nan 0.000 0.439 47 R N 2.382 122.772 120.500 -0.183 0.000 2.528 47 R HA 0.080 4.420 4.340 -0.001 0.000 0.271 47 R C 1.006 177.225 176.300 -0.135 0.000 1.056 47 R CA -0.311 55.624 56.100 -0.276 0.000 1.117 47 R CB 1.215 31.198 30.300 -0.528 0.000 1.085 47 R HN 0.607 nan 8.270 nan 0.000 0.530 48 E N 1.207 121.351 120.200 -0.093 0.000 2.058 48 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 48 E C 0.631 177.187 176.600 -0.074 0.000 0.997 48 E CA 2.002 58.367 56.400 -0.059 0.000 0.801 48 E CB 0.091 29.768 29.700 -0.038 0.000 0.746 48 E HN 0.667 nan 8.360 nan 0.000 0.450 49 D N -0.121 120.218 120.400 -0.102 0.000 2.363 49 D HA -0.129 4.511 4.640 -0.001 0.000 0.226 49 D C -0.017 176.217 176.300 -0.110 0.000 1.020 49 D CA 0.100 54.042 54.000 -0.095 0.000 0.892 49 D CB -0.138 40.602 40.800 -0.100 0.000 0.900 49 D HN 0.034 nan 8.370 nan 0.000 0.531 50 R N 0.294 120.714 120.500 -0.134 0.000 3.301 50 R HA -0.244 4.096 4.340 -0.001 0.000 0.249 50 R C 0.971 177.190 176.300 -0.135 0.000 0.964 50 R CA 0.996 57.022 56.100 -0.123 0.000 0.653 50 R CB -2.375 27.888 30.300 -0.062 0.000 1.043 50 R HN 0.608 nan 8.270 nan 0.000 0.454 51 R N -0.401 119.964 120.500 -0.225 0.000 2.115 51 R HA -0.117 4.223 4.340 -0.001 0.000 0.226 51 R C 1.588 177.836 176.300 -0.086 0.000 1.100 51 R CA 2.058 58.056 56.100 -0.171 0.000 0.980 51 R CB -0.242 29.942 30.300 -0.193 0.000 0.875 51 R HN 0.708 nan 8.270 nan 0.000 0.445 52 H N -0.881 118.170 119.070 -0.030 0.000 3.309 52 H HA 0.396 4.951 4.556 -0.001 0.000 0.195 52 H C 0.321 175.646 175.328 -0.006 0.000 1.202 52 H CA -0.771 55.275 56.048 -0.003 0.000 1.470 52 H CB -0.442 29.343 29.762 0.039 0.000 1.411 52 H HN -0.119 nan 8.280 nan 0.000 0.477 53 I N 3.699 124.555 120.570 0.477 0.000 2.710 53 I HA 0.106 4.276 4.170 -0.001 0.000 0.286 53 I C 0.734 176.908 176.117 0.095 0.000 1.181 53 I CA 0.601 62.031 61.300 0.217 0.000 1.430 53 I CB 0.333 38.465 38.000 0.220 0.000 1.367 53 I HN 0.765 nan 8.210 nan 0.000 0.577 54 T N 1.403 115.991 114.554 0.055 0.000 2.940 54 T HA 0.340 4.689 4.350 -0.001 0.000 0.288 54 T C 0.826 175.539 174.700 0.022 0.000 1.045 54 T CA -0.789 61.325 62.100 0.024 0.000 1.018 54 T CB 1.945 70.822 68.868 0.014 0.000 1.151 54 T HN 0.493 nan 8.240 nan 0.000 0.529 55 D N -0.126 120.281 120.400 0.012 0.000 2.149 55 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 55 D C 2.022 178.329 176.300 0.012 0.000 0.990 55 D CA 0.906 54.913 54.000 0.011 0.000 0.839 55 D CB -0.060 40.744 40.800 0.006 0.000 0.948 55 D HN 0.530 nan 8.370 nan 0.000 0.460 56 R N 1.022 121.529 120.500 0.012 0.000 2.083 56 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 56 R C 1.442 177.752 176.300 0.016 0.000 1.137 56 R CA 1.487 57.595 56.100 0.013 0.000 0.951 56 R CB -0.100 30.208 30.300 0.013 0.000 0.851 56 R HN 0.048 nan 8.270 nan 0.000 0.434 57 D N 0.145 120.556 120.400 0.020 0.000 2.106 57 D HA -0.160 4.479 4.640 -0.001 0.000 0.191 57 D C 2.009 178.317 176.300 0.013 0.000 0.997 57 D CA 1.489 55.501 54.000 0.020 0.000 0.834 57 D CB -0.413 40.405 40.800 0.029 0.000 0.956 57 D HN 0.102 nan 8.370 nan 0.000 0.448 58 V N 0.922 120.847 119.914 0.018 0.000 2.332 58 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 58 V C 2.577 178.675 176.094 0.006 0.000 1.055 58 V CA 1.830 64.138 62.300 0.014 0.000 1.038 58 V CB -0.476 31.360 31.823 0.021 0.000 0.651 58 V HN 0.164 nan 8.190 nan 0.000 0.450 59 R N -0.058 120.447 120.500 0.008 0.000 2.075 59 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 59 R C 2.226 178.529 176.300 0.005 0.000 1.126 59 R CA 1.733 57.837 56.100 0.006 0.000 0.963 59 R CB -0.245 30.060 30.300 0.008 0.000 0.858 59 R HN 0.480 nan 8.270 nan 0.000 0.435 60 I N 0.662 121.237 120.570 0.008 0.000 2.233 60 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 60 I C 1.933 178.044 176.117 -0.011 0.000 1.093 60 I CA 0.466 61.772 61.300 0.009 0.000 1.380 60 I CB -0.222 37.791 38.000 0.023 0.000 1.067 60 I HN 0.187 nan 8.210 nan 0.000 0.413 61 L N 0.757 121.965 121.223 -0.025 0.000 2.081 61 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 61 L C 2.606 179.440 176.870 -0.060 0.000 1.080 61 L CA 1.733 56.535 54.840 -0.064 0.000 0.754 61 L CB -1.477 40.549 42.059 -0.056 0.000 0.893 61 L HN 0.251 nan 8.230 nan 0.000 0.433 62 R N 0.134 120.616 120.500 -0.030 0.000 2.159 62 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 62 R C 2.123 178.409 176.300 -0.023 0.000 1.131 62 R CA 1.372 57.458 56.100 -0.024 0.000 0.982 62 R CB -0.105 30.188 30.300 -0.011 0.000 0.868 62 R HN 0.512 nan 8.270 nan 0.000 0.453 63 Q N -1.812 117.978 119.800 -0.017 0.000 2.402 63 Q HA 0.056 4.395 4.340 -0.001 0.000 0.206 63 Q C 1.102 177.101 176.000 -0.002 0.000 0.919 63 Q CA 1.286 57.088 55.803 -0.002 0.000 0.923 63 Q CB 0.877 29.623 28.738 0.014 0.000 1.048 63 Q HN 0.506 nan 8.270 nan 0.000 0.515 64 T N -2.589 111.938 114.554 -0.045 0.000 2.990 64 T HA 0.248 4.597 4.350 -0.001 0.000 0.249 64 T C 0.731 175.268 174.700 -0.271 0.000 1.039 64 T CA -0.340 61.705 62.100 -0.092 0.000 1.036 64 T CB 0.058 68.855 68.868 -0.117 0.000 0.994 64 T HN -0.028 nan 8.240 nan 0.000 0.489 65 L N 2.471 123.556 121.223 -0.230 0.000 2.490 65 L HA 0.205 4.544 4.340 -0.001 0.000 0.274 65 L C 1.390 178.183 176.870 -0.128 0.000 1.201 65 L CA 0.179 54.882 54.840 -0.227 0.000 0.869 65 L CB 0.465 42.440 42.059 -0.140 0.000 1.123 65 L HN 0.186 nan 8.230 nan 0.000 0.484 66 D N -0.395 119.941 120.400 -0.107 0.000 2.355 66 D HA -0.060 4.580 4.640 -0.001 0.000 0.206 66 D C 1.367 177.651 176.300 -0.027 0.000 1.010 66 D CA 0.912 54.897 54.000 -0.025 0.000 0.875 66 D CB 0.526 41.343 40.800 0.030 0.000 0.966 66 D HN 0.746 nan 8.370 nan 0.000 0.512 67 T N -2.272 112.253 114.554 -0.049 0.000 2.757 67 T HA 0.474 4.824 4.350 -0.001 0.000 0.179 67 T C -0.043 174.616 174.700 -0.068 0.000 0.705 67 T CA -0.370 61.700 62.100 -0.050 0.000 1.952 67 T CB 0.333 69.174 68.868 -0.044 0.000 2.670 67 T HN 0.040 nan 8.240 nan 0.000 0.404 68 R N -0.453 120.006 120.500 -0.069 0.000 2.692 68 R HA 0.642 4.981 4.340 -0.001 0.000 0.269 68 R C -1.134 175.163 176.300 -0.006 0.000 1.030 68 R CA -0.801 55.260 56.100 -0.064 0.000 0.882 68 R CB 0.819 31.002 30.300 -0.195 0.000 1.250 68 R HN 0.694 nan 8.270 nan 0.000 0.465 69 M N 1.628 121.241 119.600 0.021 0.000 2.318 69 M HA 0.469 4.949 4.480 -0.001 0.000 0.347 69 M C -0.957 175.417 176.300 0.124 0.000 1.175 69 M CA -0.463 54.864 55.300 0.046 0.000 1.075 69 M CB 1.421 34.033 32.600 0.020 0.000 1.614 69 M HN 0.736 nan 8.290 nan 0.000 0.456 70 N N 5.126 123.895 118.700 0.115 0.000 2.518 70 N HA 0.323 5.063 4.740 -0.001 0.000 0.254 70 N C -1.937 173.608 175.510 0.059 0.000 0.979 70 N CA -0.420 52.714 53.050 0.140 0.000 0.930 70 N CB 1.026 39.555 38.487 0.070 0.000 1.152 70 N HN 0.822 nan 8.380 nan 0.000 0.505 71 L N 2.465 123.722 121.223 0.058 0.000 2.260 71 L HA 0.361 4.701 4.340 -0.001 0.000 0.289 71 L C 0.024 176.886 176.870 -0.012 0.000 1.057 71 L CA -0.412 54.445 54.840 0.028 0.000 0.811 71 L CB 0.574 42.652 42.059 0.031 0.000 1.184 71 L HN 0.597 nan 8.230 nan 0.000 0.429 72 E N 6.359 126.528 120.200 -0.051 0.000 2.227 72 E HA 0.488 4.837 4.350 -0.001 0.000 0.282 72 E C -0.568 175.906 176.600 -0.209 0.000 1.015 72 E CA -0.285 55.989 56.400 -0.210 0.000 0.823 72 E CB 1.032 30.531 29.700 -0.335 0.000 1.081 72 E HN 0.563 nan 8.360 nan 0.000 0.396 73 M N 1.191 120.658 119.600 -0.221 0.000 2.643 73 M HA 0.648 5.127 4.480 -0.001 0.000 0.276 73 M C -1.569 174.691 176.300 -0.066 0.000 1.200 73 M CA -1.019 54.240 55.300 -0.069 0.000 0.863 73 M CB 1.318 33.925 32.600 0.012 0.000 1.711 73 M HN 0.382 nan 8.290 nan 0.000 0.492 74 A N 1.270 124.100 122.820 0.016 0.000 2.287 74 A HA 0.664 4.984 4.320 -0.001 0.000 0.273 74 A C -0.221 177.369 177.584 0.010 0.000 1.091 74 A CA -0.684 51.360 52.037 0.011 0.000 0.817 74 A CB 0.731 19.754 19.000 0.039 0.000 1.069 74 A HN 0.726 nan 8.150 nan 0.000 0.492 75 V N 2.507 122.427 119.914 0.010 0.000 2.313 75 V HA 0.417 4.536 4.120 -0.001 0.000 0.252 75 V C 0.531 176.632 176.094 0.012 0.000 1.112 75 V CA 0.578 62.884 62.300 0.011 0.000 0.984 75 V CB -0.667 31.165 31.823 0.014 0.000 1.157 75 V HN 1.079 nan 8.190 nan 0.000 0.493 76 T N -0.322 114.238 114.554 0.011 0.000 2.864 76 T HA 0.461 4.811 4.350 -0.001 0.000 0.299 76 T C 0.587 175.292 174.700 0.008 0.000 1.166 76 T CA -0.556 61.550 62.100 0.010 0.000 1.007 76 T CB 2.295 71.169 68.868 0.010 0.000 1.219 76 T HN 0.276 nan 8.240 nan 0.000 0.506 77 E N 0.570 120.774 120.200 0.006 0.000 2.153 77 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 77 E C 1.771 178.374 176.600 0.005 0.000 0.988 77 E CA 1.906 58.309 56.400 0.005 0.000 0.811 77 E CB -0.171 29.531 29.700 0.003 0.000 0.746 77 E HN 0.802 nan 8.360 nan 0.000 0.466 78 E N -0.664 119.539 120.200 0.005 0.000 2.031 78 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 78 E C 1.827 178.431 176.600 0.007 0.000 0.994 78 E CA 1.526 57.928 56.400 0.004 0.000 0.800 78 E CB -0.076 29.626 29.700 0.003 0.000 0.752 78 E HN 0.243 nan 8.360 nan 0.000 0.447 79 M N 0.522 120.128 119.600 0.010 0.000 2.086 79 M HA -0.132 4.347 4.480 -0.001 0.000 0.261 79 M C 2.534 178.840 176.300 0.011 0.000 1.067 79 M CA 1.179 56.487 55.300 0.015 0.000 1.116 79 M CB -1.009 31.604 32.600 0.021 0.000 1.348 79 M HN 0.231 nan 8.290 nan 0.000 0.407 80 L N -0.200 121.028 121.223 0.008 0.000 2.042 80 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 80 L C 2.732 179.604 176.870 0.004 0.000 1.076 80 L CA 1.306 56.149 54.840 0.006 0.000 0.749 80 L CB -0.880 41.183 42.059 0.005 0.000 0.893 80 L HN 0.285 nan 8.230 nan 0.000 0.432 81 A N 0.299 123.121 122.820 0.003 0.000 1.883 81 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 81 A C 2.206 179.791 177.584 0.002 0.000 1.186 81 A CA 1.764 53.802 52.037 0.002 0.000 0.624 81 A CB -0.725 18.276 19.000 0.002 0.000 0.822 81 A HN 0.359 nan 8.150 nan 0.000 0.444 82 I N -0.315 120.258 120.570 0.004 0.000 2.127 82 I HA -0.315 3.854 4.170 -0.001 0.000 0.241 82 I C 3.045 179.164 176.117 0.004 0.000 1.075 82 I CA 1.134 62.438 61.300 0.005 0.000 1.334 82 I CB -0.529 37.477 38.000 0.010 0.000 1.040 82 I HN 0.381 nan 8.210 nan 0.000 0.405 83 A N 0.748 123.571 122.820 0.005 0.000 1.884 83 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 83 A C 2.410 179.991 177.584 -0.005 0.000 1.197 83 A CA 2.444 54.483 52.037 0.002 0.000 0.637 83 A CB -1.225 17.778 19.000 0.004 0.000 0.827 83 A HN 0.272 nan 8.150 nan 0.000 0.450 84 V N -0.010 119.900 119.914 -0.006 0.000 2.324 84 V HA -0.265 3.854 4.120 -0.001 0.000 0.250 84 V C 2.588 178.675 176.094 -0.011 0.000 1.060 84 V CA 2.281 64.575 62.300 -0.010 0.000 1.042 84 V CB -0.777 31.042 31.823 -0.008 0.000 0.650 84 V HN 0.590 nan 8.190 nan 0.000 0.450 85 E N 0.226 120.421 120.200 -0.007 0.000 2.046 85 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 85 E C 2.372 178.968 176.600 -0.008 0.000 0.982 85 E CA 1.802 58.198 56.400 -0.007 0.000 0.800 85 E CB -0.180 29.518 29.700 -0.003 0.000 0.756 85 E HN 0.635 nan 8.360 nan 0.000 0.449 86 T N 0.524 115.074 114.554 -0.006 0.000 2.821 86 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 86 T C 0.613 175.305 174.700 -0.014 0.000 1.046 86 T CA 0.984 63.080 62.100 -0.006 0.000 1.139 86 T CB -0.015 68.852 68.868 -0.000 0.000 0.871 86 T HN 0.044 nan 8.240 nan 0.000 0.454 87 K N 0.699 121.087 120.400 -0.020 0.000 3.162 87 K HA -0.101 4.219 4.320 -0.001 0.000 0.268 87 K C -2.686 173.889 176.600 -0.042 0.000 1.062 87 K CA 0.239 56.504 56.287 -0.036 0.000 0.769 87 K CB -1.288 31.189 32.500 -0.038 0.000 1.274 87 K HN 0.377 nan 8.250 nan 0.000 0.478 88 P HA -0.032 nan 4.420 nan 0.000 0.272 88 P C 0.533 177.799 177.300 -0.057 0.000 1.230 88 P CA 0.024 63.116 63.100 -0.014 0.000 0.788 88 P CB 0.851 32.559 31.700 0.014 0.000 0.949 89 H N 1.104 120.066 119.070 -0.180 0.000 2.353 89 H HA 0.044 4.600 4.556 -0.001 0.000 0.300 89 H C 0.077 175.065 175.328 -0.567 0.000 1.090 89 H CA 1.428 57.238 56.048 -0.397 0.000 1.327 89 H CB -0.067 29.388 29.762 -0.512 0.000 1.383 89 H HN 0.303 nan 8.280 nan 0.000 0.508 90 F N -1.553 118.450 119.950 0.088 0.000 2.611 90 F HA 0.482 5.008 4.527 -0.001 0.000 0.324 90 F C -0.713 175.063 175.800 -0.040 0.000 1.061 90 F CA -1.053 56.938 58.000 -0.015 0.000 0.954 90 F CB 1.785 40.745 39.000 -0.067 0.000 1.301 90 F HN -0.098 nan 8.300 nan 0.000 0.482 91 C N 1.307 120.713 119.300 0.176 0.000 2.701 91 C HA 0.513 4.972 4.460 -0.001 0.000 0.336 91 C C -1.068 173.945 174.990 0.038 0.000 1.123 91 C CA -1.135 57.926 59.018 0.071 0.000 1.326 91 C CB 0.777 28.543 27.740 0.044 0.000 1.833 91 C HN 0.903 nan 8.230 nan 0.000 0.473 92 C N 7.009 126.304 119.300 -0.009 0.000 2.294 92 C HA 0.563 5.023 4.460 -0.001 0.000 0.319 92 C C -0.209 174.750 174.990 -0.052 0.000 1.164 92 C CA -0.569 58.433 59.018 -0.026 0.000 1.497 92 C CB -1.222 26.483 27.740 -0.058 0.000 2.061 92 C HN 0.839 nan 8.230 nan 0.000 0.438 93 L N 6.501 127.721 121.223 -0.004 0.000 2.418 93 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 93 L C 0.211 177.075 176.870 -0.009 0.000 1.135 93 L CA 0.166 54.999 54.840 -0.011 0.000 0.870 93 L CB 0.439 42.511 42.059 0.022 0.000 1.154 93 L HN 0.376 nan 8.230 nan 0.000 0.462 94 V N 4.923 124.784 119.914 -0.088 0.000 3.001 94 V HA 0.515 4.635 4.120 -0.001 0.000 0.314 94 V C -2.124 173.930 176.094 -0.066 0.000 1.099 94 V CA -1.627 60.590 62.300 -0.138 0.000 0.989 94 V CB 2.862 34.431 31.823 -0.423 0.000 1.040 94 V HN 0.578 nan 8.190 nan 0.000 0.434 95 P HA 0.481 nan 4.420 nan 0.000 0.277 95 P C -0.856 176.444 177.300 -0.001 0.000 1.271 95 P CA -0.288 62.816 63.100 0.006 0.000 0.795 95 P CB 0.842 32.565 31.700 0.037 0.000 1.101 105 G N 0.474 109.386 108.800 0.187 0.000 2.316 105 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.203 105 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.203 105 G C 0.600 175.682 174.900 0.303 0.000 0.999 105 G CA 0.067 45.335 45.100 0.280 0.000 0.649 105 G HN 0.477 nan 8.290 nan 0.000 0.489 106 G N -0.198 108.745 108.800 0.239 0.000 2.651 106 G HA2 0.513 4.472 3.960 -0.001 0.000 0.260 106 G HA3 0.513 4.472 3.960 -0.001 0.000 0.260 106 G C 0.277 175.266 174.900 0.150 0.000 1.216 106 G CA -0.374 44.804 45.100 0.130 0.000 0.913 106 G HN 0.668 nan 8.290 nan 0.000 0.535 107 L N 0.265 121.575 121.223 0.146 0.000 2.416 107 L HA 0.116 4.456 4.340 -0.001 0.000 0.272 107 L C -0.172 176.734 176.870 0.060 0.000 1.161 107 L CA -0.409 54.494 54.840 0.106 0.000 0.845 107 L CB 1.113 43.236 42.059 0.106 0.000 1.119 107 L HN 0.467 nan 8.230 nan 0.000 0.464 108 D N 3.600 124.030 120.400 0.050 0.000 2.468 108 D HA 0.116 4.756 4.640 -0.001 0.000 0.218 108 D C 0.683 177.002 176.300 0.032 0.000 1.155 108 D CA -0.262 53.761 54.000 0.037 0.000 0.924 108 D CB 1.045 41.864 40.800 0.033 0.000 1.029 108 D HN 0.243 nan 8.370 nan 0.000 0.515 109 V N 3.549 123.481 119.914 0.030 0.000 2.446 109 V HA -0.046 4.073 4.120 -0.001 0.000 0.244 109 V C 2.463 178.571 176.094 0.023 0.000 1.039 109 V CA 1.430 63.746 62.300 0.027 0.000 1.045 109 V CB -0.567 31.272 31.823 0.027 0.000 0.681 109 V HN 0.605 nan 8.190 nan 0.000 0.459 110 A N 0.774 123.608 122.820 0.023 0.000 1.972 110 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 110 A C 2.191 179.786 177.584 0.018 0.000 1.169 110 A CA 1.851 53.901 52.037 0.021 0.000 0.635 110 A CB -0.853 18.161 19.000 0.022 0.000 0.810 110 A HN 0.559 nan 8.150 nan 0.000 0.446 111 G N -1.776 107.035 108.800 0.019 0.000 2.985 111 G HA2 0.262 4.222 3.960 -0.001 0.000 0.209 111 G HA3 0.262 4.222 3.960 -0.001 0.000 0.209 111 G C 0.683 175.593 174.900 0.016 0.000 1.165 111 G CA 0.338 45.449 45.100 0.017 0.000 0.776 111 G HN 0.599 nan 8.290 nan 0.000 0.541 112 Q N -0.451 119.360 119.800 0.017 0.000 2.275 112 Q HA 0.242 4.581 4.340 -0.001 0.000 0.314 112 Q C 1.249 177.258 176.000 0.015 0.000 0.851 112 Q CA -0.473 55.339 55.803 0.016 0.000 1.083 112 Q CB 0.639 29.388 28.738 0.018 0.000 1.341 112 Q HN 0.235 nan 8.270 nan 0.000 0.402 113 R N 0.739 121.247 120.500 0.014 0.000 2.113 113 R HA -0.208 4.131 4.340 -0.001 0.000 0.244 113 R C 0.987 177.293 176.300 0.011 0.000 1.142 113 R CA 1.991 58.099 56.100 0.013 0.000 0.953 113 R CB -0.102 30.205 30.300 0.011 0.000 0.860 113 R HN 0.359 nan 8.270 nan 0.000 0.438 114 D N 0.447 120.853 120.400 0.010 0.000 2.087 114 D HA -0.192 4.448 4.640 -0.001 0.000 0.192 114 D C 1.746 178.051 176.300 0.009 0.000 0.993 114 D CA 1.161 55.166 54.000 0.009 0.000 0.828 114 D CB -0.260 40.545 40.800 0.007 0.000 0.968 114 D HN 0.203 nan 8.370 nan 0.000 0.448 115 K N -0.019 120.388 120.400 0.011 0.000 2.032 115 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 115 K C 2.040 178.648 176.600 0.013 0.000 1.048 115 K CA 1.134 57.428 56.287 0.011 0.000 0.927 115 K CB 0.012 32.520 32.500 0.013 0.000 0.712 115 K HN -0.009 nan 8.250 nan 0.000 0.441 116 M N 0.395 120.004 119.600 0.015 0.000 2.229 116 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 116 M C 2.120 178.430 176.300 0.016 0.000 1.063 116 M CA 1.308 56.619 55.300 0.018 0.000 1.114 116 M CB -0.996 31.617 32.600 0.022 0.000 1.387 116 M HN 0.203 nan 8.290 nan 0.000 0.420 117 R N 0.442 120.949 120.500 0.013 0.000 2.081 117 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 117 R C 1.479 177.784 176.300 0.009 0.000 1.131 117 R CA 1.593 57.700 56.100 0.010 0.000 0.960 117 R CB -0.014 30.291 30.300 0.008 0.000 0.856 117 R HN 0.247 nan 8.270 nan 0.000 0.436 118 D N 0.092 120.497 120.400 0.009 0.000 2.149 118 D HA -0.056 4.584 4.640 -0.001 0.000 0.201 118 D C 1.683 177.988 176.300 0.008 0.000 0.972 118 D CA 1.233 55.238 54.000 0.007 0.000 0.835 118 D CB -0.133 40.671 40.800 0.006 0.000 0.966 118 D HN 0.343 nan 8.370 nan 0.000 0.476 119 A N 0.507 123.333 122.820 0.011 0.000 1.851 119 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 119 A C 2.574 180.167 177.584 0.014 0.000 1.195 119 A CA 1.603 53.648 52.037 0.012 0.000 0.622 119 A CB -1.088 17.921 19.000 0.016 0.000 0.831 119 A HN 0.364 nan 8.150 nan 0.000 0.444 120 C N -0.560 118.751 119.300 0.018 0.000 2.401 120 C HA -0.116 4.344 4.460 -0.001 0.000 0.276 120 C C 2.728 177.727 174.990 0.015 0.000 1.233 120 C CA 1.413 60.444 59.018 0.022 0.000 1.753 120 C CB -1.133 26.623 27.740 0.026 0.000 2.029 120 C HN 0.752 nan 8.230 nan 0.000 0.478 121 K N 0.920 121.326 120.400 0.010 0.000 2.032 121 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 121 K C 2.389 178.990 176.600 0.002 0.000 1.048 121 K CA 1.615 57.905 56.287 0.005 0.000 0.927 121 K CB -0.324 32.178 32.500 0.003 0.000 0.712 121 K HN 0.433 nan 8.250 nan 0.000 0.441 122 R N 0.643 121.144 120.500 0.002 0.000 2.073 122 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 122 R C 2.413 178.711 176.300 -0.004 0.000 1.134 122 R CA 1.622 57.721 56.100 -0.001 0.000 0.952 122 R CB -0.310 29.991 30.300 0.001 0.000 0.850 122 R HN 0.235 nan 8.270 nan 0.000 0.433 123 L N 0.181 121.404 121.223 -0.000 0.000 2.046 123 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 123 L C 2.723 179.587 176.870 -0.011 0.000 1.077 123 L CA 1.273 56.111 54.840 -0.004 0.000 0.747 123 L CB -0.587 41.476 42.059 0.007 0.000 0.896 123 L HN 0.351 nan 8.230 nan 0.000 0.432 124 A N -0.491 122.327 122.820 -0.003 0.000 1.972 124 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 124 A C 1.941 179.514 177.584 -0.018 0.000 1.169 124 A CA 1.813 53.846 52.037 -0.008 0.000 0.635 124 A CB -0.440 18.562 19.000 0.003 0.000 0.810 124 A HN 0.383 nan 8.150 nan 0.000 0.446 125 D N -0.255 120.136 120.400 -0.015 0.000 2.269 125 D HA 0.061 4.700 4.640 -0.001 0.000 0.208 125 D C 1.741 178.027 176.300 -0.024 0.000 0.963 125 D CA 1.089 55.079 54.000 -0.018 0.000 0.864 125 D CB -0.017 40.775 40.800 -0.012 0.000 0.936 125 D HN 0.450 nan 8.370 nan 0.000 0.505 126 A N -0.031 122.773 122.820 -0.028 0.000 2.278 126 A HA 0.391 4.710 4.320 -0.001 0.000 0.212 126 A C 1.669 179.220 177.584 -0.054 0.000 1.213 126 A CA 0.851 52.867 52.037 -0.034 0.000 0.840 126 A CB -0.127 18.855 19.000 -0.029 0.000 0.866 126 A HN 0.208 nan 8.150 nan 0.000 0.489 127 G N -0.712 108.051 108.800 -0.061 0.000 2.148 127 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 127 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 127 G C 0.059 174.872 174.900 -0.144 0.000 0.981 127 G CA 0.364 45.407 45.100 -0.094 0.000 0.670 127 G HN 0.507 nan 8.290 nan 0.000 0.528 128 I N 0.837 121.342 120.570 -0.109 0.000 2.365 128 I HA 0.263 4.432 4.170 -0.001 0.000 0.291 128 I C 0.728 176.801 176.117 -0.073 0.000 1.004 128 I CA -0.502 60.725 61.300 -0.123 0.000 1.311 128 I CB 1.259 39.221 38.000 -0.063 0.000 1.401 128 I HN 0.065 nan 8.210 nan 0.000 0.491 129 Q N 5.064 124.807 119.800 -0.095 0.000 2.294 129 Q HA 0.361 4.700 4.340 -0.001 0.000 0.257 129 Q C -0.859 175.247 176.000 0.177 0.000 0.955 129 Q CA -0.432 55.422 55.803 0.086 0.000 0.936 129 Q CB 1.982 30.818 28.738 0.164 0.000 1.188 129 Q HN 0.437 nan 8.270 nan 0.000 0.420 130 V N 2.109 122.123 119.914 0.166 0.000 2.481 130 V HA 0.386 4.506 4.120 -0.001 0.000 0.286 130 V C -0.009 176.190 176.094 0.174 0.000 1.042 130 V CA -0.354 62.026 62.300 0.134 0.000 0.928 130 V CB 1.721 33.598 31.823 0.091 0.000 0.986 130 V HN 0.738 nan 8.190 nan 0.000 0.462 131 S N 5.132 120.898 115.700 0.109 0.000 2.538 131 S HA 0.740 5.209 4.470 -0.001 0.000 0.288 131 S C -1.155 173.503 174.600 0.097 0.000 1.108 131 S CA -0.671 57.608 58.200 0.130 0.000 0.971 131 S CB 1.095 64.311 63.200 0.027 0.000 1.041 131 S HN 0.547 nan 8.310 nan 0.000 0.483 132 L N 4.447 125.731 121.223 0.102 0.000 2.287 132 L HA 0.527 4.866 4.340 -0.001 0.000 0.287 132 L C -0.518 176.414 176.870 0.103 0.000 1.022 132 L CA -0.774 54.120 54.840 0.090 0.000 0.814 132 L CB 1.144 43.241 42.059 0.063 0.000 1.217 132 L HN 0.732 nan 8.230 nan 0.000 0.420 133 F N 6.478 126.409 119.950 -0.031 0.000 2.462 133 F HA 0.452 4.978 4.527 -0.001 0.000 0.360 133 F C 0.154 175.936 175.800 -0.030 0.000 1.134 133 F CA -0.434 57.534 58.000 -0.053 0.000 1.148 133 F CB 0.153 39.081 39.000 -0.120 0.000 1.147 133 F HN 0.307 nan 8.300 nan 0.000 0.550 134 I N 1.995 122.327 120.570 -0.397 0.000 3.042 134 I HA 0.546 4.715 4.170 -0.001 0.000 0.310 134 I C -0.893 175.052 176.117 -0.286 0.000 1.117 134 I CA -1.222 59.924 61.300 -0.256 0.000 1.003 134 I CB 1.797 39.745 38.000 -0.086 0.000 1.228 134 I HN 0.188 nan 8.210 nan 0.000 0.443 135 D N 2.218 122.541 120.400 -0.128 0.000 2.358 135 D HA 0.261 4.900 4.640 -0.001 0.000 0.244 135 D C 0.273 176.538 176.300 -0.058 0.000 1.163 135 D CA -0.113 53.844 54.000 -0.071 0.000 0.945 135 D CB 1.562 42.351 40.800 -0.019 0.000 1.152 135 D HN 0.736 nan 8.370 nan 0.000 0.451 136 A N 1.341 124.133 122.820 -0.046 0.000 3.051 136 A HA 0.092 4.412 4.320 -0.001 0.000 0.257 136 A C 0.006 177.576 177.584 -0.024 0.000 1.785 136 A CA -0.113 51.906 52.037 -0.029 0.000 1.420 136 A CB -0.811 18.170 19.000 -0.032 0.000 1.063 136 A HN 0.394 nan 8.150 nan 0.000 0.630 137 D N -0.357 120.035 120.400 -0.013 0.000 2.408 137 D HA 0.258 4.898 4.640 -0.001 0.000 0.243 137 D C 0.937 177.240 176.300 0.005 0.000 1.075 137 D CA -0.488 53.502 54.000 -0.018 0.000 0.832 137 D CB 0.912 41.704 40.800 -0.012 0.000 1.162 137 D HN 0.309 nan 8.370 nan 0.000 0.515 138 E N 2.488 122.655 120.200 -0.056 0.000 2.130 138 E HA -0.294 4.056 4.350 -0.001 0.000 0.196 138 E C 1.280 177.930 176.600 0.083 0.000 0.998 138 E CA 1.220 57.581 56.400 -0.064 0.000 0.806 138 E CB 0.158 29.645 29.700 -0.356 0.000 0.738 138 E HN 0.790 nan 8.360 nan 0.000 0.459 139 E N 0.856 121.073 120.200 0.028 0.000 2.031 139 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 139 E C 2.154 178.790 176.600 0.061 0.000 0.994 139 E CA 1.159 57.586 56.400 0.045 0.000 0.800 139 E CB 0.108 29.818 29.700 0.017 0.000 0.752 139 E HN 0.106 nan 8.360 nan 0.000 0.447 140 Q N 0.343 120.171 119.800 0.048 0.000 2.124 140 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 140 Q C 2.450 178.484 176.000 0.057 0.000 0.977 140 Q CA 1.243 57.071 55.803 0.041 0.000 0.850 140 Q CB -0.234 28.518 28.738 0.022 0.000 0.901 140 Q HN 0.508 nan 8.270 nan 0.000 0.429 141 I N 0.696 121.326 120.570 0.099 0.000 2.226 141 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 141 I C 2.365 178.520 176.117 0.064 0.000 1.100 141 I CA 1.179 62.541 61.300 0.103 0.000 1.374 141 I CB -0.231 37.905 38.000 0.227 0.000 1.057 141 I HN 0.163 nan 8.210 nan 0.000 0.413 142 K N 0.870 121.348 120.400 0.131 0.000 2.026 142 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 142 K C 2.296 178.913 176.600 0.027 0.000 1.048 142 K CA 1.588 57.917 56.287 0.070 0.000 0.929 142 K CB -0.279 32.301 32.500 0.134 0.000 0.713 142 K HN 0.313 nan 8.250 nan 0.000 0.439 143 A N 1.494 124.337 122.820 0.039 0.000 1.908 143 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 143 A C 2.366 179.958 177.584 0.013 0.000 1.181 143 A CA 2.029 54.080 52.037 0.024 0.000 0.627 143 A CB -0.774 18.242 19.000 0.027 0.000 0.818 143 A HN 0.370 nan 8.150 nan 0.000 0.445 144 A N -0.139 122.689 122.820 0.013 0.000 1.883 144 A HA 0.096 4.416 4.320 -0.001 0.000 0.217 144 A C 2.545 180.122 177.584 -0.012 0.000 1.186 144 A CA 2.427 54.467 52.037 0.005 0.000 0.624 144 A CB -1.146 17.857 19.000 0.005 0.000 0.822 144 A HN 1.121 nan 8.150 nan 0.000 0.444 145 A N -0.550 122.249 122.820 -0.034 0.000 1.865 145 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 145 A C 2.108 179.670 177.584 -0.037 0.000 1.191 145 A CA 1.899 53.902 52.037 -0.057 0.000 0.623 145 A CB -0.617 18.325 19.000 -0.098 0.000 0.826 145 A HN 0.573 nan 8.150 nan 0.000 0.444 146 E N 0.187 120.373 120.200 -0.024 0.000 2.070 146 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 146 E C 1.907 178.503 176.600 -0.008 0.000 1.004 146 E CA 1.835 58.227 56.400 -0.014 0.000 0.805 146 E CB -0.262 29.436 29.700 -0.003 0.000 0.744 146 E HN 0.300 nan 8.360 nan 0.000 0.451 147 V N -0.019 119.894 119.914 -0.002 0.000 3.078 147 V HA -0.096 4.023 4.120 -0.001 0.000 0.265 147 V C 1.722 177.817 176.094 0.003 0.000 1.122 147 V CA 1.299 63.601 62.300 0.003 0.000 1.141 147 V CB -0.361 31.468 31.823 0.010 0.000 0.735 147 V HN 0.606 nan 8.190 nan 0.000 0.498 148 G N -0.518 108.279 108.800 -0.004 0.000 2.159 148 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.227 148 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.227 148 G C 0.252 175.157 174.900 0.008 0.000 0.986 148 G CA 0.077 45.175 45.100 -0.003 0.000 0.651 148 G HN 1.039 nan 8.290 nan 0.000 0.523 149 A N 0.460 123.290 122.820 0.017 0.000 2.477 149 A HA 0.675 4.994 4.320 -0.001 0.000 0.246 149 A C -0.173 177.435 177.584 0.040 0.000 1.078 149 A CA -0.129 51.936 52.037 0.046 0.000 0.770 149 A CB 0.622 19.657 19.000 0.059 0.000 1.011 149 A HN 0.111 nan 8.150 nan 0.000 0.494 150 P HA 0.054 nan 4.420 nan 0.000 0.218 150 P C -0.265 176.988 177.300 -0.079 0.000 1.152 150 P CA 1.033 64.158 63.100 0.042 0.000 0.826 150 P CB 0.126 31.947 31.700 0.200 0.000 0.790 151 F N -0.590 119.347 119.950 -0.021 0.000 2.577 151 F HA 0.485 5.011 4.527 -0.001 0.000 0.318 151 F C 0.385 176.168 175.800 -0.029 0.000 1.065 151 F CA -1.330 56.645 58.000 -0.042 0.000 0.929 151 F CB 1.444 40.411 39.000 -0.055 0.000 1.237 151 F HN -0.317 nan 8.300 nan 0.000 0.468 152 I N -1.017 119.654 120.570 0.168 0.000 2.828 152 I HA 0.675 4.844 4.170 -0.001 0.000 0.302 152 I C -1.360 174.816 176.117 0.099 0.000 1.101 152 I CA -0.795 60.560 61.300 0.091 0.000 1.031 152 I CB 2.415 40.428 38.000 0.022 0.000 1.231 152 I HN 0.633 nan 8.210 nan 0.000 0.427 153 E N 5.329 125.559 120.200 0.051 0.000 2.182 153 E HA 0.488 4.837 4.350 -0.001 0.000 0.258 153 E C -1.317 175.223 176.600 -0.101 0.000 0.879 153 E CA -0.738 55.688 56.400 0.042 0.000 0.754 153 E CB 1.610 31.390 29.700 0.135 0.000 1.162 153 E HN 0.687 nan 8.360 nan 0.000 0.419 154 I N 4.120 124.649 120.570 -0.069 0.000 2.533 154 I HA 0.016 4.185 4.170 -0.001 0.000 0.284 154 I C 0.671 176.715 176.117 -0.121 0.000 1.109 154 I CA -0.067 61.164 61.300 -0.115 0.000 1.412 154 I CB 0.420 38.393 38.000 -0.044 0.000 1.396 154 I HN 0.574 nan 8.210 nan 0.000 0.543 155 H N 5.685 124.509 119.070 -0.409 0.000 3.082 155 H HA 0.035 4.591 4.556 -0.001 0.000 0.275 155 H C 0.799 176.121 175.328 -0.009 0.000 1.032 155 H CA -0.398 55.462 56.048 -0.313 0.000 1.477 155 H CB 0.748 30.250 29.762 -0.434 0.000 1.520 155 H HN 0.746 nan 8.280 nan 0.000 0.521 156 T N 0.844 115.624 114.554 0.378 0.000 3.122 156 T HA 0.086 4.435 4.350 -0.001 0.000 0.250 156 T C 2.081 176.946 174.700 0.275 0.000 1.067 156 T CA 0.080 62.339 62.100 0.265 0.000 0.966 156 T CB 0.370 69.391 68.868 0.256 0.000 1.002 156 T HN 0.679 nan 8.240 nan 0.000 0.542 157 G N 1.368 110.330 108.800 0.270 0.000 2.529 157 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 157 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 157 G C 1.687 176.587 174.900 -0.001 0.000 1.177 157 G CA 1.185 46.387 45.100 0.171 0.000 0.773 157 G HN 0.627 nan 8.290 nan 0.000 0.573 158 C N -0.757 118.463 119.300 -0.135 0.000 2.425 158 C HA -0.012 4.447 4.460 -0.001 0.000 0.277 158 C C 2.418 177.430 174.990 0.035 0.000 1.280 158 C CA 0.653 59.640 59.018 -0.051 0.000 1.744 158 C CB -1.256 26.440 27.740 -0.073 0.000 1.989 158 C HN 0.580 nan 8.230 nan 0.000 0.491 159 Y N 2.341 122.620 120.300 -0.035 0.000 2.145 159 Y HA -0.114 4.435 4.550 -0.001 0.000 0.286 159 Y C 2.481 178.388 175.900 0.012 0.000 1.145 159 Y CA 1.695 59.791 58.100 -0.006 0.000 1.148 159 Y CB -0.489 37.974 38.460 0.005 0.000 0.981 159 Y HN 0.194 nan 8.280 nan 0.000 0.507 160 A N 0.434 123.188 122.820 -0.110 0.000 1.877 160 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 160 A C 1.727 179.223 177.584 -0.147 0.000 1.186 160 A CA 1.988 53.908 52.037 -0.196 0.000 0.620 160 A CB -0.825 18.170 19.000 -0.008 0.000 0.822 160 A HN 0.618 nan 8.150 nan 0.000 0.443 161 D N 0.418 120.780 120.400 -0.063 0.000 2.363 161 D HA 0.229 4.868 4.640 -0.001 0.000 0.226 161 D C 0.947 177.215 176.300 -0.053 0.000 1.020 161 D CA 0.780 54.757 54.000 -0.040 0.000 0.892 161 D CB -0.503 40.295 40.800 -0.003 0.000 0.900 161 D HN 0.460 nan 8.370 nan 0.000 0.531 162 A N 1.009 123.779 122.820 -0.084 0.000 2.587 162 A HA -0.107 4.212 4.320 -0.001 0.000 0.233 162 A C 1.353 178.904 177.584 -0.056 0.000 1.049 162 A CA 0.374 52.373 52.037 -0.063 0.000 0.754 162 A CB 0.477 19.429 19.000 -0.079 0.000 0.977 162 A HN 0.025 nan 8.150 nan 0.000 0.509 163 K N 0.023 120.403 120.400 -0.033 0.000 2.202 163 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 163 K C 0.779 177.364 176.600 -0.026 0.000 1.051 163 K CA 1.434 57.705 56.287 -0.027 0.000 0.977 163 K CB 0.102 32.592 32.500 -0.016 0.000 0.792 163 K HN 0.939 nan 8.250 nan 0.000 0.469 164 T N -1.710 112.832 114.554 -0.020 0.000 2.940 164 T HA 0.199 4.548 4.350 -0.001 0.000 0.288 164 T C 0.394 175.087 174.700 -0.012 0.000 1.045 164 T CA -0.935 61.156 62.100 -0.015 0.000 1.018 164 T CB 1.627 70.490 68.868 -0.007 0.000 1.151 164 T HN -0.147 nan 8.240 nan 0.000 0.529 165 D N 0.550 120.947 120.400 -0.006 0.000 2.218 165 D HA -0.071 4.568 4.640 -0.001 0.000 0.204 165 D C 2.159 178.468 176.300 0.016 0.000 0.976 165 D CA 1.445 55.448 54.000 0.005 0.000 0.853 165 D CB -0.418 40.386 40.800 0.008 0.000 0.939 165 D HN 0.708 nan 8.370 nan 0.000 0.481 166 A N 1.182 124.008 122.820 0.011 0.000 1.854 166 A HA -0.174 4.146 4.320 -0.001 0.000 0.214 166 A C 2.143 179.739 177.584 0.019 0.000 1.192 166 A CA 1.472 53.517 52.037 0.015 0.000 0.611 166 A CB -0.569 18.436 19.000 0.009 0.000 0.832 166 A HN 0.229 nan 8.150 nan 0.000 0.442 167 E N -0.423 119.785 120.200 0.012 0.000 2.153 167 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 167 E C 2.106 178.726 176.600 0.033 0.000 0.988 167 E CA 1.410 57.819 56.400 0.015 0.000 0.811 167 E CB -0.134 29.568 29.700 0.003 0.000 0.746 167 E HN 0.772 nan 8.360 nan 0.000 0.466 168 Q N -0.010 119.809 119.800 0.031 0.000 2.020 168 Q HA -0.123 4.217 4.340 -0.001 0.000 0.198 168 Q C 2.113 178.203 176.000 0.149 0.000 0.974 168 Q CA 1.457 57.300 55.803 0.067 0.000 0.829 168 Q CB -0.239 28.502 28.738 0.005 0.000 0.894 168 Q HN 0.330 nan 8.270 nan 0.000 0.433 169 A N 0.516 123.395 122.820 0.099 0.000 2.024 169 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 169 A C 1.924 179.548 177.584 0.067 0.000 1.164 169 A CA 1.660 53.750 52.037 0.089 0.000 0.643 169 A CB -0.578 18.455 19.000 0.055 0.000 0.806 169 A HN 0.617 nan 8.150 nan 0.000 0.451 170 Q N -0.703 119.132 119.800 0.058 0.000 2.096 170 Q HA -0.140 4.200 4.340 -0.001 0.000 0.197 170 Q C 1.701 177.727 176.000 0.043 0.000 0.964 170 Q CA 1.226 57.051 55.803 0.037 0.000 0.838 170 Q CB -0.055 28.698 28.738 0.025 0.000 0.906 170 Q HN 0.623 nan 8.270 nan 0.000 0.444 171 E N 0.737 120.986 120.200 0.082 0.000 2.150 171 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 171 E C 2.047 178.683 176.600 0.060 0.000 0.985 171 E CA 0.480 56.936 56.400 0.092 0.000 0.814 171 E CB -0.142 29.658 29.700 0.167 0.000 0.752 171 E HN 0.428 nan 8.360 nan 0.000 0.466 172 L N 0.624 121.895 121.223 0.079 0.000 1.994 172 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 172 L C 2.324 179.153 176.870 -0.067 0.000 1.071 172 L CA 1.535 56.330 54.840 -0.075 0.000 0.745 172 L CB -0.420 41.640 42.059 0.001 0.000 0.892 172 L HN 0.058 nan 8.230 nan 0.000 0.431 173 A N -0.053 122.756 122.820 -0.019 0.000 1.940 173 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 173 A C 2.370 179.936 177.584 -0.030 0.000 1.176 173 A CA 1.867 53.891 52.037 -0.022 0.000 0.631 173 A CB -0.639 18.356 19.000 -0.008 0.000 0.814 173 A HN 0.501 nan 8.150 nan 0.000 0.446 174 R N -0.315 120.169 120.500 -0.026 0.000 2.081 174 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 174 R C 1.890 178.166 176.300 -0.039 0.000 1.131 174 R CA 1.723 57.804 56.100 -0.032 0.000 0.960 174 R CB -0.358 29.928 30.300 -0.023 0.000 0.856 174 R HN 0.563 nan 8.270 nan 0.000 0.436 175 I N 0.515 121.051 120.570 -0.056 0.000 2.233 175 I HA -0.185 3.985 4.170 -0.001 0.000 0.243 175 I C 2.577 178.661 176.117 -0.055 0.000 1.093 175 I CA 1.107 62.366 61.300 -0.068 0.000 1.380 175 I CB -0.403 37.520 38.000 -0.129 0.000 1.067 175 I HN 0.271 nan 8.210 nan 0.000 0.413 176 A N 0.998 123.780 122.820 -0.063 0.000 1.908 176 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 176 A C 2.320 179.896 177.584 -0.013 0.000 1.181 176 A CA 1.815 53.827 52.037 -0.042 0.000 0.627 176 A CB -0.474 18.500 19.000 -0.043 0.000 0.818 176 A HN 0.327 nan 8.150 nan 0.000 0.445 177 K N -0.531 119.861 120.400 -0.013 0.000 2.057 177 K HA 0.015 4.334 4.320 -0.001 0.000 0.206 177 K C 2.328 178.951 176.600 0.038 0.000 1.050 177 K CA 0.989 57.277 56.287 0.002 0.000 0.935 177 K CB -0.302 32.181 32.500 -0.028 0.000 0.715 177 K HN 0.436 nan 8.250 nan 0.000 0.439 178 A N 1.541 124.375 122.820 0.024 0.000 1.902 178 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 178 A C 2.354 180.001 177.584 0.105 0.000 1.181 178 A CA 1.901 53.982 52.037 0.072 0.000 0.623 178 A CB -0.677 18.338 19.000 0.025 0.000 0.818 178 A HN 0.337 nan 8.150 nan 0.000 0.443 179 A N -1.015 121.832 122.820 0.045 0.000 1.877 179 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 179 A C 2.313 179.918 177.584 0.035 0.000 1.186 179 A CA 2.273 54.326 52.037 0.027 0.000 0.620 179 A CB -1.300 17.700 19.000 -0.000 0.000 0.822 179 A HN 0.422 nan 8.150 nan 0.000 0.443 180 T N -0.716 113.868 114.554 0.049 0.000 2.746 180 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 180 T C 1.608 176.360 174.700 0.088 0.000 1.039 180 T CA 1.540 63.669 62.100 0.048 0.000 1.142 180 T CB -0.387 68.511 68.868 0.049 0.000 0.866 180 T HN 0.448 nan 8.240 nan 0.000 0.444 181 F N 2.379 122.309 119.950 -0.032 0.000 2.102 181 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 181 F C 2.459 178.238 175.800 -0.036 0.000 1.105 181 F CA 0.900 58.882 58.000 -0.031 0.000 1.239 181 F CB -0.882 38.100 39.000 -0.029 0.000 0.991 181 F HN 0.144 nan 8.300 nan 0.000 0.474 182 A N 0.463 123.252 122.820 -0.051 0.000 1.883 182 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 182 A C 2.445 179.909 177.584 -0.199 0.000 1.186 182 A CA 2.110 54.043 52.037 -0.174 0.000 0.624 182 A CB -1.641 17.327 19.000 -0.054 0.000 0.822 182 A HN 0.523 nan 8.150 nan 0.000 0.444 183 A N 0.240 122.985 122.820 -0.126 0.000 1.933 183 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 183 A C 2.464 179.965 177.584 -0.139 0.000 1.175 183 A CA 2.310 54.274 52.037 -0.121 0.000 0.628 183 A CB -1.026 17.931 19.000 -0.073 0.000 0.814 183 A HN 1.138 nan 8.150 nan 0.000 0.444 184 S N -1.067 114.544 115.700 -0.148 0.000 2.469 184 S HA -0.021 4.448 4.470 -0.001 0.000 0.238 184 S C 1.082 175.564 174.600 -0.198 0.000 0.998 184 S CA 1.270 59.384 58.200 -0.143 0.000 0.957 184 S CB -0.288 62.849 63.200 -0.104 0.000 0.764 184 S HN 0.207 nan 8.310 nan 0.000 0.514 185 L N 1.168 122.225 121.223 -0.276 0.000 2.700 185 L HA 0.482 4.822 4.340 -0.001 0.000 0.234 185 L C 1.727 178.486 176.870 -0.186 0.000 1.156 185 L CA 0.632 55.314 54.840 -0.264 0.000 0.946 185 L CB -0.231 41.601 42.059 -0.378 0.000 1.216 185 L HN 0.524 nan 8.230 nan 0.000 0.493 186 G N -0.765 107.937 108.800 -0.163 0.000 2.176 186 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.253 186 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.253 186 G C 0.341 175.137 174.900 -0.174 0.000 0.979 186 G CA 0.100 45.113 45.100 -0.144 0.000 0.641 186 G HN 0.257 nan 8.290 nan 0.000 0.530 187 L N 0.354 121.462 121.223 -0.191 0.000 2.375 187 L HA 0.511 4.851 4.340 -0.001 0.000 0.271 187 L C 0.795 177.491 176.870 -0.289 0.000 1.107 187 L CA -0.617 54.090 54.840 -0.223 0.000 0.806 187 L CB 1.030 42.986 42.059 -0.171 0.000 1.146 187 L HN 0.000 nan 8.230 nan 0.000 0.447 188 K N 1.513 121.619 120.400 -0.491 0.000 2.156 188 K HA 0.512 4.831 4.320 -0.001 0.000 0.271 188 K C -1.024 175.363 176.600 -0.356 0.000 0.995 188 K CA -0.516 55.391 56.287 -0.633 0.000 0.890 188 K CB 2.291 33.889 32.500 -1.504 0.000 1.073 188 K HN 0.273 nan 8.250 nan 0.000 0.454 189 V N 3.757 123.603 119.914 -0.114 0.000 2.487 189 V HA 0.395 4.515 4.120 -0.001 0.000 0.298 189 V C -1.182 174.993 176.094 0.134 0.000 1.028 189 V CA -0.590 61.727 62.300 0.030 0.000 0.860 189 V CB 1.439 33.260 31.823 -0.003 0.000 0.991 189 V HN 0.742 nan 8.190 nan 0.000 0.427 190 N N 4.024 122.816 118.700 0.153 0.000 2.531 190 N HA 0.982 5.721 4.740 -0.001 0.000 0.290 190 N C -0.377 175.175 175.510 0.071 0.000 1.257 190 N CA 0.130 53.255 53.050 0.125 0.000 0.863 190 N CB 2.100 40.654 38.487 0.112 0.000 1.320 190 N HN 1.059 nan 8.380 nan 0.000 0.538 191 A N -2.056 120.802 122.820 0.064 0.000 2.506 191 A HA 0.760 5.079 4.320 -0.001 0.000 0.305 191 A C 0.176 177.818 177.584 0.097 0.000 1.166 191 A CA 0.182 52.264 52.037 0.075 0.000 0.638 191 A CB 0.684 19.708 19.000 0.039 0.000 1.336 191 A HN 0.855 nan 8.150 nan 0.000 0.493 192 G N -1.497 107.386 108.800 0.138 0.000 3.211 192 G HA2 0.031 3.991 3.960 -0.001 0.000 0.202 192 G HA3 0.031 3.991 3.960 -0.001 0.000 0.202 192 G C 0.131 175.134 174.900 0.171 0.000 1.035 192 G CA 0.460 45.634 45.100 0.123 0.000 0.846 192 G HN 1.766 nan 8.290 nan 0.000 0.464 193 H N 1.142 120.330 119.070 0.197 0.000 3.107 193 H HA 0.411 4.967 4.556 -0.000 0.000 0.301 193 H C 1.582 177.045 175.328 0.224 0.000 0.981 193 H CA 2.189 58.366 56.048 0.216 0.000 1.443 193 H CB 0.409 30.366 29.762 0.325 0.000 1.479 193 H HN 1.412 nan 8.280 nan 0.000 0.564 194 G N 3.879 112.496 108.800 -0.306 0.000 2.179 194 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 194 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 194 G C 0.278 175.182 174.900 0.006 0.000 0.977 194 G CA 0.233 45.247 45.100 -0.144 0.000 0.641 194 G HN 0.664 nan 8.290 nan 0.000 0.533 195 L N 1.532 122.778 121.223 0.038 0.000 2.461 195 L HA 0.516 4.855 4.340 -0.001 0.000 0.272 195 L C 1.339 178.197 176.870 -0.019 0.000 1.197 195 L CA 0.731 55.601 54.840 0.051 0.000 0.836 195 L CB 0.752 42.841 42.059 0.051 0.000 1.105 195 L HN 0.494 nan 8.230 nan 0.000 0.477 196 T N -2.153 112.391 114.554 -0.016 0.000 2.858 196 T HA 0.324 4.673 4.350 -0.001 0.000 0.285 196 T C 0.769 175.389 174.700 -0.135 0.000 1.052 196 T CA -0.588 61.487 62.100 -0.041 0.000 1.009 196 T CB 0.630 69.557 68.868 0.099 0.000 1.241 196 T HN 0.348 nan 8.240 nan 0.000 0.542 197 Y N -0.350 119.915 120.300 -0.058 0.000 2.421 197 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 197 Y C 2.378 178.107 175.900 -0.285 0.000 1.136 197 Y CA 1.430 59.421 58.100 -0.182 0.000 1.255 197 Y CB -0.567 37.730 38.460 -0.272 0.000 0.991 197 Y HN 0.777 nan 8.280 nan 0.000 0.552 198 H N -1.405 117.748 119.070 0.137 0.000 2.592 198 H HA 0.083 4.638 4.556 -0.001 0.000 0.265 198 H C 1.289 176.653 175.328 0.060 0.000 0.955 198 H CA 0.876 56.975 56.048 0.086 0.000 1.175 198 H CB 0.123 29.924 29.762 0.064 0.000 1.433 198 H HN 0.508 nan 8.280 nan 0.000 0.537 199 N N -0.647 118.134 118.700 0.135 0.000 2.159 199 N HA -0.020 4.719 4.740 -0.001 0.000 0.217 199 N C 1.140 176.786 175.510 0.226 0.000 1.223 199 N CA 0.184 53.328 53.050 0.156 0.000 0.896 199 N CB 0.305 38.789 38.487 -0.005 0.000 1.064 199 N HN 0.039 nan 8.380 nan 0.000 0.518 200 V N 1.937 121.915 119.914 0.106 0.000 2.407 200 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 200 V C 2.219 178.345 176.094 0.052 0.000 1.055 200 V CA 1.836 64.174 62.300 0.063 0.000 1.049 200 V CB -0.455 31.340 31.823 -0.047 0.000 0.662 200 V HN 0.237 nan 8.190 nan 0.000 0.455 201 K N 0.006 120.438 120.400 0.054 0.000 2.063 201 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 201 K C 2.265 178.884 176.600 0.032 0.000 1.048 201 K CA 1.517 57.826 56.287 0.036 0.000 0.928 201 K CB -0.479 32.045 32.500 0.040 0.000 0.713 201 K HN 0.570 nan 8.250 nan 0.000 0.442 202 A N 1.360 124.218 122.820 0.063 0.000 1.978 202 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 202 A C 1.982 179.527 177.584 -0.067 0.000 1.170 202 A CA 1.276 53.326 52.037 0.022 0.000 0.636 202 A CB -0.379 18.673 19.000 0.087 0.000 0.810 202 A HN 0.122 nan 8.150 nan 0.000 0.448 203 I N -0.448 120.069 120.570 -0.088 0.000 2.406 203 I HA -0.102 4.068 4.170 -0.001 0.000 0.249 203 I C 2.843 178.922 176.117 -0.065 0.000 1.122 203 I CA 1.179 62.397 61.300 -0.136 0.000 1.431 203 I CB -1.595 36.325 38.000 -0.133 0.000 1.087 203 I HN 0.338 nan 8.210 nan 0.000 0.424 204 A N 0.978 123.778 122.820 -0.033 0.000 1.972 204 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 204 A C 2.462 180.033 177.584 -0.022 0.000 1.169 204 A CA 1.594 53.615 52.037 -0.025 0.000 0.635 204 A CB -0.585 18.404 19.000 -0.019 0.000 0.810 204 A HN 0.383 nan 8.150 nan 0.000 0.446 205 A N -0.381 122.426 122.820 -0.021 0.000 2.121 205 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 205 A C 0.977 178.548 177.584 -0.021 0.000 1.154 205 A CA 0.211 52.238 52.037 -0.016 0.000 0.679 205 A CB -0.538 18.456 19.000 -0.010 0.000 0.795 205 A HN 0.473 nan 8.150 nan 0.000 0.458 206 I N 0.972 121.522 120.570 -0.032 0.000 2.578 206 I HA 0.029 4.199 4.170 -0.001 0.000 0.286 206 I C -1.430 174.677 176.117 -0.016 0.000 1.126 206 I CA -1.404 59.878 61.300 -0.030 0.000 1.380 206 I CB 0.976 38.948 38.000 -0.046 0.000 1.408 206 I HN 0.093 nan 8.210 nan 0.000 0.532 207 P HA -0.229 nan 4.420 nan 0.000 0.218 207 P C 0.966 178.268 177.300 0.003 0.000 1.154 207 P CA 1.449 64.547 63.100 -0.003 0.000 0.872 207 P CB 0.219 31.917 31.700 -0.003 0.000 0.790 208 E N -1.951 118.249 120.200 0.000 0.000 2.347 208 E HA -0.021 4.328 4.350 -0.001 0.000 0.196 208 E C 0.590 177.205 176.600 0.025 0.000 1.008 208 E CA 0.408 56.810 56.400 0.004 0.000 0.852 208 E CB -0.595 29.100 29.700 -0.007 0.000 0.783 208 E HN 0.176 nan 8.360 nan 0.000 0.505 209 M N 0.888 120.502 119.600 0.023 0.000 2.284 209 M HA -0.060 4.420 4.480 -0.001 0.000 0.351 209 M C 1.231 177.581 176.300 0.085 0.000 1.443 209 M CA 0.914 56.240 55.300 0.043 0.000 1.031 209 M CB 0.146 32.752 32.600 0.011 0.000 1.893 209 M HN 0.205 nan 8.290 nan 0.000 0.456 210 H N 2.099 121.187 119.070 0.029 0.000 2.379 210 H HA 0.258 4.813 4.556 -0.001 0.000 0.308 210 H C -0.270 175.084 175.328 0.043 0.000 1.047 210 H CA 0.710 56.792 56.048 0.058 0.000 1.371 210 H CB 0.976 30.823 29.762 0.141 0.000 1.449 210 H HN 0.740 nan 8.280 nan 0.000 0.564 211 E N 0.573 120.786 120.200 0.022 0.000 2.331 211 E HA 0.356 4.705 4.350 -0.001 0.000 0.275 211 E C -1.525 175.059 176.600 -0.026 0.000 0.895 211 E CA -0.580 55.768 56.400 -0.087 0.000 0.753 211 E CB 2.234 31.865 29.700 -0.116 0.000 1.216 211 E HN 0.216 nan 8.360 nan 0.000 0.434 212 L N 3.632 124.828 121.223 -0.045 0.000 2.296 212 L HA 0.467 4.807 4.340 -0.001 0.000 0.286 212 L C -0.433 176.418 176.870 -0.032 0.000 1.023 212 L CA -0.946 53.881 54.840 -0.021 0.000 0.812 212 L CB 1.300 43.345 42.059 -0.025 0.000 1.223 212 L HN 0.415 nan 8.230 nan 0.000 0.421 213 N N 5.341 124.036 118.700 -0.010 0.000 2.457 213 N HA 0.553 5.292 4.740 -0.001 0.000 0.250 213 N C -0.806 174.703 175.510 -0.003 0.000 0.982 213 N CA -0.157 52.881 53.050 -0.019 0.000 0.941 213 N CB 2.071 40.547 38.487 -0.019 0.000 1.120 213 N HN 0.449 nan 8.380 nan 0.000 0.505 214 I N 0.097 120.647 120.570 -0.032 0.000 2.608 214 I HA 0.465 4.634 4.170 -0.001 0.000 0.295 214 I C 1.049 177.132 176.117 -0.057 0.000 1.049 214 I CA -0.628 60.646 61.300 -0.043 0.000 1.063 214 I CB 2.393 40.348 38.000 -0.075 0.000 1.248 214 I HN 0.493 nan 8.210 nan 0.000 0.424 215 G N 1.921 110.685 108.800 -0.059 0.000 2.443 215 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.188 215 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.188 215 G C 1.256 176.135 174.900 -0.035 0.000 1.654 215 G CA 0.178 45.228 45.100 -0.082 0.000 0.685 215 G HN 0.681 nan 8.290 nan 0.000 0.694 216 H N 1.223 120.225 119.070 -0.115 0.000 2.292 216 H HA -0.220 4.335 4.556 -0.001 0.000 0.292 216 H C 2.682 178.061 175.328 0.084 0.000 1.100 216 H CA 2.297 58.378 56.048 0.055 0.000 1.238 216 H CB -0.189 29.643 29.762 0.117 0.000 1.355 216 H HN 0.285 nan 8.280 nan 0.000 0.484 217 A N 0.991 123.820 122.820 0.014 0.000 1.940 217 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 217 A C 2.788 180.421 177.584 0.081 0.000 1.176 217 A CA 1.532 53.579 52.037 0.016 0.000 0.631 217 A CB -0.710 18.309 19.000 0.031 0.000 0.814 217 A HN 0.492 nan 8.150 nan 0.000 0.446 218 I N -0.101 120.488 120.570 0.032 0.000 2.252 218 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 218 I C 2.010 178.166 176.117 0.064 0.000 1.102 218 I CA 0.840 62.200 61.300 0.099 0.000 1.385 218 I CB -0.276 37.736 38.000 0.021 0.000 1.064 218 I HN 0.232 nan 8.210 nan 0.000 0.414 219 I N 0.973 121.542 120.570 -0.002 0.000 2.394 219 I HA -0.137 4.033 4.170 -0.001 0.000 0.251 219 I C 2.666 178.757 176.117 -0.043 0.000 1.136 219 I CA 1.489 62.786 61.300 -0.005 0.000 1.425 219 I CB -2.063 35.957 38.000 0.034 0.000 1.079 219 I HN 0.207 nan 8.210 nan 0.000 0.425 220 G N 0.754 109.477 108.800 -0.129 0.000 2.422 220 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 220 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 220 G C 1.880 176.753 174.900 -0.045 0.000 1.140 220 G CA 0.700 45.721 45.100 -0.132 0.000 0.775 220 G HN 0.263 nan 8.290 nan 0.000 0.545 221 R N 1.089 121.588 120.500 -0.001 0.000 2.075 221 R HA 0.249 4.588 4.340 -0.001 0.000 0.226 221 R C 2.694 178.971 176.300 -0.037 0.000 1.114 221 R CA 1.670 57.743 56.100 -0.046 0.000 0.972 221 R CB -0.901 29.337 30.300 -0.103 0.000 0.869 221 R HN 0.167 nan 8.270 nan 0.000 0.437 222 A N 0.673 123.493 122.820 -0.000 0.000 1.908 222 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 222 A C 2.250 179.831 177.584 -0.004 0.000 1.181 222 A CA 2.057 54.096 52.037 0.003 0.000 0.627 222 A CB -1.145 17.868 19.000 0.021 0.000 0.818 222 A HN 0.358 nan 8.150 nan 0.000 0.445 223 V N -3.142 116.769 119.914 -0.006 0.000 2.688 223 V HA -0.248 3.871 4.120 -0.001 0.000 0.256 223 V C 2.115 178.203 176.094 -0.009 0.000 1.084 223 V CA 2.049 64.348 62.300 -0.002 0.000 1.103 223 V CB -0.895 30.927 31.823 -0.001 0.000 0.688 223 V HN 0.440 nan 8.190 nan 0.000 0.480 224 M N 1.811 121.398 119.600 -0.021 0.000 2.276 224 M HA 0.061 4.540 4.480 -0.001 0.000 0.262 224 M C 2.347 178.629 176.300 -0.029 0.000 1.098 224 M CA 2.250 57.535 55.300 -0.026 0.000 1.167 224 M CB -1.388 31.189 32.600 -0.038 0.000 1.337 224 M HN 0.698 nan 8.290 nan 0.000 0.446 225 T N -2.122 112.409 114.554 -0.038 0.000 3.040 225 T HA 0.466 4.816 4.350 -0.001 0.000 0.250 225 T C 0.821 175.508 174.700 -0.021 0.000 1.058 225 T CA 0.464 62.541 62.100 -0.037 0.000 0.988 225 T CB 0.104 68.935 68.868 -0.062 0.000 0.993 225 T HN 0.590 nan 8.240 nan 0.000 0.519 226 G N 0.660 109.453 108.800 -0.011 0.000 2.788 226 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.686 226 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.686 226 G C 0.099 175.004 174.900 0.010 0.000 1.147 226 G CA -0.235 44.866 45.100 0.001 0.000 0.755 226 G HN 0.274 nan 8.290 nan 0.000 0.634 227 L N 1.098 122.334 121.223 0.021 0.000 2.046 227 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 227 L C 3.033 179.924 176.870 0.034 0.000 1.077 227 L CA 2.580 57.439 54.840 0.031 0.000 0.747 227 L CB -0.289 41.791 42.059 0.036 0.000 0.896 227 L HN 0.890 nan 8.230 nan 0.000 0.432 228 K N -0.074 120.343 120.400 0.029 0.000 2.020 228 K HA -0.259 4.061 4.320 -0.001 0.000 0.212 228 K C 1.615 178.232 176.600 0.028 0.000 1.050 228 K CA 2.227 58.531 56.287 0.029 0.000 0.929 228 K CB -0.094 32.420 32.500 0.023 0.000 0.714 228 K HN 0.297 nan 8.250 nan 0.000 0.443 229 D N 0.156 120.567 120.400 0.017 0.000 2.144 229 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 229 D C 1.805 178.120 176.300 0.027 0.000 0.978 229 D CA 1.259 55.266 54.000 0.011 0.000 0.833 229 D CB -0.243 40.550 40.800 -0.011 0.000 0.961 229 D HN 0.394 nan 8.370 nan 0.000 0.470 230 A N 0.566 123.407 122.820 0.035 0.000 1.908 230 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 230 A C 2.519 180.211 177.584 0.180 0.000 1.181 230 A CA 1.324 53.420 52.037 0.099 0.000 0.627 230 A CB -0.741 18.318 19.000 0.098 0.000 0.818 230 A HN 0.156 nan 8.150 nan 0.000 0.445 231 V N -0.372 119.602 119.914 0.099 0.000 2.379 231 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 231 V C 3.037 179.169 176.094 0.063 0.000 1.044 231 V CA 1.785 64.127 62.300 0.070 0.000 1.036 231 V CB -1.093 30.753 31.823 0.038 0.000 0.664 231 V HN 0.613 nan 8.190 nan 0.000 0.453 232 A N -0.818 122.036 122.820 0.056 0.000 1.933 232 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 232 A C 2.239 179.859 177.584 0.060 0.000 1.175 232 A CA 1.575 53.638 52.037 0.043 0.000 0.628 232 A CB -0.382 18.636 19.000 0.030 0.000 0.814 232 A HN 0.507 nan 8.150 nan 0.000 0.444 233 E N -0.981 119.278 120.200 0.099 0.000 2.051 233 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 233 E C 1.965 178.670 176.600 0.175 0.000 0.991 233 E CA 1.624 58.107 56.400 0.139 0.000 0.799 233 E CB -0.334 29.461 29.700 0.158 0.000 0.748 233 E HN 0.579 nan 8.360 nan 0.000 0.449 234 M N 1.353 121.071 119.600 0.197 0.000 2.108 234 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 234 M C 2.002 178.288 176.300 -0.024 0.000 1.066 234 M CA 1.676 56.961 55.300 -0.025 0.000 1.107 234 M CB -0.215 32.280 32.600 -0.176 0.000 1.356 234 M HN -0.182 nan 8.290 nan 0.000 0.406 235 K N -0.194 120.206 120.400 0.001 0.000 2.097 235 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 235 K C 2.212 178.812 176.600 -0.000 0.000 1.049 235 K CA 1.663 57.944 56.287 -0.009 0.000 0.933 235 K CB -0.417 32.082 32.500 -0.003 0.000 0.717 235 K HN 0.449 nan 8.250 nan 0.000 0.442 236 R N 0.101 120.611 120.500 0.017 0.000 2.073 236 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 236 R C 2.131 178.439 176.300 0.014 0.000 1.134 236 R CA 1.554 57.664 56.100 0.017 0.000 0.952 236 R CB -0.336 29.979 30.300 0.025 0.000 0.850 236 R HN 0.216 nan 8.270 nan 0.000 0.433 237 L N 0.197 121.432 121.223 0.020 0.000 2.083 237 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 237 L C 2.648 179.517 176.870 -0.002 0.000 1.083 237 L CA 1.390 56.238 54.840 0.013 0.000 0.752 237 L CB -0.315 41.754 42.059 0.017 0.000 0.899 237 L HN 0.308 nan 8.230 nan 0.000 0.433 238 M N -0.627 118.964 119.600 -0.015 0.000 2.086 238 M HA -0.211 4.269 4.480 -0.001 0.000 0.261 238 M C 2.242 178.534 176.300 -0.014 0.000 1.067 238 M CA 1.748 57.036 55.300 -0.021 0.000 1.116 238 M CB -0.306 32.274 32.600 -0.034 0.000 1.348 238 M HN 0.192 nan 8.290 nan 0.000 0.407 239 L N -0.524 120.693 121.223 -0.011 0.000 2.141 239 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 239 L C 2.178 179.047 176.870 -0.002 0.000 1.094 239 L CA 1.253 56.088 54.840 -0.008 0.000 0.763 239 L CB -0.773 41.282 42.059 -0.006 0.000 0.908 239 L HN 0.395 nan 8.230 nan 0.000 0.437 240 E N 0.317 120.518 120.200 0.002 0.000 2.077 240 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 240 E C 2.330 178.933 176.600 0.005 0.000 0.989 240 E CA 1.185 57.589 56.400 0.006 0.000 0.800 240 E CB -0.073 29.633 29.700 0.010 0.000 0.746 240 E HN 0.478 nan 8.360 nan 0.000 0.452 241 A N 1.297 124.120 122.820 0.004 0.000 1.902 241 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 241 A C 2.067 179.651 177.584 0.000 0.000 1.181 241 A CA 1.185 53.225 52.037 0.004 0.000 0.623 241 A CB -0.293 18.708 19.000 0.002 0.000 0.818 241 A HN 0.031 nan 8.150 nan 0.000 0.443 242 R N -0.021 120.477 120.500 -0.003 0.000 2.090 242 R HA -0.027 4.312 4.340 -0.001 0.000 0.228 242 R C 1.555 177.854 176.300 -0.001 0.000 1.110 242 R CA 0.712 56.810 56.100 -0.004 0.000 0.973 242 R CB -1.301 28.995 30.300 -0.008 0.000 0.869 242 R HN 0.493 nan 8.270 nan 0.000 0.440 243 G N 0.000 108.800 108.800 0.000 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.101 45.100 0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925