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 3npv_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLKASSLRAL KLMHLATAND DDTDEKVIAL CHQAKTPVGT TDAIYIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAVGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE AGGVRTAEDA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKALGHG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.306 176.300 0.009 0.000 2.045 4 D CA 0.000 54.003 54.000 0.005 0.000 0.868 4 D CB 0.000 40.800 40.800 0.000 0.000 0.688 5 L N 2.056 123.285 121.223 0.009 0.000 2.156 5 L HA 0.132 4.489 4.340 0.028 0.000 0.208 5 L C 1.845 178.727 176.870 0.020 0.000 1.095 5 L CA 1.837 56.685 54.840 0.014 0.000 0.770 5 L CB -0.180 41.886 42.059 0.012 0.000 0.914 5 L HN -0.024 nan 8.230 nan 0.000 0.439 6 K N -0.520 119.891 120.400 0.018 0.000 2.026 6 K HA -0.102 4.235 4.320 0.028 0.000 0.208 6 K C 2.099 178.715 176.600 0.026 0.000 1.048 6 K CA 1.352 57.653 56.287 0.024 0.000 0.929 6 K CB -0.389 32.124 32.500 0.021 0.000 0.713 6 K HN 0.448 nan 8.250 nan 0.000 0.439 7 A N 1.608 124.441 122.820 0.022 0.000 1.902 7 A HA -0.192 4.144 4.320 0.028 0.000 0.217 7 A C 2.247 179.847 177.584 0.026 0.000 1.181 7 A CA 2.269 54.320 52.037 0.022 0.000 0.623 7 A CB -0.714 18.296 19.000 0.018 0.000 0.818 7 A HN 0.422 nan 8.150 nan 0.000 0.443 8 S N -0.572 115.143 115.700 0.026 0.000 2.383 8 S HA -0.102 4.385 4.470 0.028 0.000 0.227 8 S C 1.991 176.616 174.600 0.040 0.000 1.026 8 S CA 1.553 59.772 58.200 0.032 0.000 0.981 8 S CB -0.601 62.617 63.200 0.030 0.000 0.818 8 S HN 0.419 nan 8.310 nan 0.000 0.472 9 S N 1.779 117.502 115.700 0.038 0.000 2.387 9 S HA 0.115 4.601 4.470 0.028 0.000 0.226 9 S C 1.688 176.311 174.600 0.038 0.000 1.026 9 S CA 0.955 59.180 58.200 0.041 0.000 0.972 9 S CB -0.523 62.700 63.200 0.039 0.000 0.814 9 S HN 0.430 nan 8.310 nan 0.000 0.477 10 L N 2.065 123.310 121.223 0.036 0.000 2.093 10 L HA 0.042 4.399 4.340 0.028 0.000 0.208 10 L C 2.148 179.036 176.870 0.029 0.000 1.085 10 L CA 1.598 56.457 54.840 0.031 0.000 0.755 10 L CB -0.406 41.672 42.059 0.031 0.000 0.904 10 L HN 0.096 nan 8.230 nan 0.000 0.435 11 R N -0.582 119.937 120.500 0.032 0.000 2.073 11 R HA -0.100 4.256 4.340 0.028 0.000 0.234 11 R C 2.284 178.607 176.300 0.039 0.000 1.134 11 R CA 1.362 57.481 56.100 0.032 0.000 0.952 11 R CB -0.718 29.602 30.300 0.032 0.000 0.850 11 R HN 0.502 nan 8.270 nan 0.000 0.433 12 A N 1.292 124.143 122.820 0.052 0.000 1.902 12 A HA -0.155 4.181 4.320 0.028 0.000 0.217 12 A C 2.152 179.761 177.584 0.042 0.000 1.181 12 A CA 1.112 53.186 52.037 0.061 0.000 0.623 12 A CB -0.554 18.491 19.000 0.075 0.000 0.818 12 A HN 0.341 nan 8.150 nan 0.000 0.443 13 L N -0.176 121.067 121.223 0.032 0.000 2.046 13 L HA -0.181 4.176 4.340 0.028 0.000 0.208 13 L C 2.525 179.412 176.870 0.029 0.000 1.077 13 L CA 2.074 56.927 54.840 0.021 0.000 0.747 13 L CB -0.200 41.867 42.059 0.012 0.000 0.896 13 L HN 0.240 nan 8.230 nan 0.000 0.432 14 K N -0.205 120.214 120.400 0.032 0.000 2.283 14 K HA 0.008 4.345 4.320 0.028 0.000 0.202 14 K C 1.588 178.231 176.600 0.070 0.000 1.048 14 K CA 0.955 57.266 56.287 0.041 0.000 0.948 14 K CB -0.473 32.045 32.500 0.031 0.000 0.742 14 K HN 0.458 nan 8.250 nan 0.000 0.458 15 L N -0.162 121.102 121.223 0.070 0.000 2.700 15 L HA 0.376 4.732 4.340 0.028 0.000 0.234 15 L C 0.717 177.694 176.870 0.179 0.000 1.156 15 L CA -0.236 54.674 54.840 0.116 0.000 0.946 15 L CB 0.058 42.109 42.059 -0.014 0.000 1.216 15 L HN 0.246 nan 8.230 nan 0.000 0.493 16 M N 0.046 119.717 119.600 0.118 0.000 2.235 16 M HA 0.174 4.671 4.480 0.028 0.000 0.351 16 M C -0.387 176.019 176.300 0.176 0.000 1.178 16 M CA 0.017 55.362 55.300 0.075 0.000 1.143 16 M CB 0.558 33.163 32.600 0.007 0.000 1.530 16 M HN 0.115 nan 8.290 nan 0.000 0.461 17 H N 4.975 123.957 119.070 -0.147 0.000 2.640 17 H HA 0.278 4.850 4.556 0.026 0.000 0.297 17 H C -1.054 174.060 175.328 -0.357 0.000 1.073 17 H CA -0.938 54.984 56.048 -0.209 0.000 1.305 17 H CB 0.951 30.588 29.762 -0.209 0.000 1.404 17 H HN 0.485 nan 8.280 nan 0.000 0.459 18 L N 3.885 125.016 121.223 -0.154 0.000 2.281 18 L HA 0.454 4.811 4.340 0.028 0.000 0.285 18 L C -0.407 176.316 176.870 -0.245 0.000 1.074 18 L CA -0.165 54.538 54.840 -0.228 0.000 0.817 18 L CB 0.322 42.302 42.059 -0.131 0.000 1.168 18 L HN 0.634 nan 8.230 nan 0.000 0.434 19 A N 3.393 125.991 122.820 -0.370 0.000 2.356 19 A HA 0.804 5.141 4.320 0.028 0.000 0.323 19 A C -0.464 177.029 177.584 -0.151 0.000 1.119 19 A CA -0.435 51.453 52.037 -0.248 0.000 0.790 19 A CB 1.548 20.212 19.000 -0.560 0.000 1.273 19 A HN 0.673 nan 8.150 nan 0.000 0.452 20 T N -0.083 114.414 114.554 -0.095 0.000 2.952 20 T HA 0.627 4.993 4.350 0.028 0.000 0.305 20 T C -0.989 173.602 174.700 -0.182 0.000 1.064 20 T CA 0.366 62.392 62.100 -0.123 0.000 1.008 20 T CB 1.154 69.923 68.868 -0.165 0.000 1.078 20 T HN 1.899 nan 8.240 nan 0.000 0.459 21 A N 4.465 127.199 122.820 -0.143 0.000 3.307 21 A HA 0.598 4.935 4.320 0.028 0.000 0.289 21 A C -0.876 176.733 177.584 0.041 0.000 1.138 21 A CA -0.716 51.101 52.037 -0.367 0.000 0.860 21 A CB 0.049 18.918 19.000 -0.217 0.000 1.318 21 A HN 0.632 nan 8.150 nan 0.000 0.551 22 N N 0.402 119.193 118.700 0.153 0.000 2.269 22 N HA 0.383 5.139 4.740 0.028 0.000 0.304 22 N C -0.098 175.613 175.510 0.335 0.000 1.072 22 N CA -0.655 52.529 53.050 0.225 0.000 0.802 22 N CB 1.783 40.334 38.487 0.106 0.000 1.348 22 N HN 0.270 nan 8.380 nan 0.000 0.484 23 D N -0.318 120.248 120.400 0.275 0.000 2.264 23 D HA -0.123 4.534 4.640 0.028 0.000 0.208 23 D C 0.479 176.881 176.300 0.170 0.000 0.966 23 D CA 1.090 55.222 54.000 0.220 0.000 0.864 23 D CB 0.141 41.022 40.800 0.135 0.000 0.933 23 D HN 0.633 nan 8.370 nan 0.000 0.499 24 D N 0.194 120.679 120.400 0.142 0.000 2.358 24 D HA -0.042 4.614 4.640 0.028 0.000 0.224 24 D C -0.086 176.275 176.300 0.102 0.000 1.123 24 D CA -0.347 53.719 54.000 0.111 0.000 0.833 24 D CB -0.166 40.679 40.800 0.075 0.000 0.946 24 D HN -0.176 nan 8.370 nan 0.000 0.505 25 D N 1.165 121.640 120.400 0.126 0.000 2.443 25 D HA 0.113 4.770 4.640 0.028 0.000 0.234 25 D C 0.800 177.131 176.300 0.050 0.000 1.172 25 D CA 0.840 54.838 54.000 -0.003 0.000 0.878 25 D CB 1.050 41.801 40.800 -0.081 0.000 1.204 25 D HN 0.344 nan 8.370 nan 0.000 0.453 26 T N -2.082 112.391 114.554 -0.135 0.000 2.887 26 T HA 0.279 4.645 4.350 0.028 0.000 0.292 26 T C 0.589 175.192 174.700 -0.162 0.000 1.087 26 T CA -0.849 61.254 62.100 0.004 0.000 1.009 26 T CB 1.405 70.278 68.868 0.009 0.000 1.203 26 T HN -0.019 nan 8.240 nan 0.000 0.518 27 D N 0.591 121.040 120.400 0.082 0.000 2.149 27 D HA -0.081 4.576 4.640 0.028 0.000 0.198 27 D C 1.763 178.010 176.300 -0.088 0.000 0.990 27 D CA 1.502 55.515 54.000 0.022 0.000 0.839 27 D CB -0.124 40.735 40.800 0.099 0.000 0.948 27 D HN 0.746 nan 8.370 nan 0.000 0.460 28 E N 0.594 120.755 120.200 -0.065 0.000 2.077 28 E HA -0.130 4.237 4.350 0.028 0.000 0.193 28 E C 2.301 178.827 176.600 -0.123 0.000 0.989 28 E CA 1.882 58.237 56.400 -0.075 0.000 0.800 28 E CB -0.457 29.221 29.700 -0.037 0.000 0.746 28 E HN 0.383 nan 8.360 nan 0.000 0.452 29 K N 0.900 121.206 120.400 -0.157 0.000 2.097 29 K HA -0.042 4.294 4.320 0.028 0.000 0.205 29 K C 2.258 178.710 176.600 -0.246 0.000 1.050 29 K CA 1.438 57.616 56.287 -0.182 0.000 0.938 29 K CB -1.126 31.262 32.500 -0.187 0.000 0.718 29 K HN 0.066 nan 8.250 nan 0.000 0.442 30 V N 1.086 120.793 119.914 -0.345 0.000 2.453 30 V HA -0.163 3.974 4.120 0.028 0.000 0.247 30 V C 2.434 178.368 176.094 -0.267 0.000 1.048 30 V CA 1.586 63.679 62.300 -0.346 0.000 1.049 30 V CB -0.372 31.179 31.823 -0.453 0.000 0.672 30 V HN 0.533 nan 8.190 nan 0.000 0.457 31 I N 0.594 121.012 120.570 -0.255 0.000 2.208 31 I HA -0.285 3.902 4.170 0.028 0.000 0.245 31 I C 2.655 178.464 176.117 -0.513 0.000 1.097 31 I CA 1.622 62.711 61.300 -0.352 0.000 1.363 31 I CB -0.561 37.290 38.000 -0.249 0.000 1.051 31 I HN 0.300 nan 8.210 nan 0.000 0.413 32 A N 0.499 123.149 122.820 -0.284 0.000 1.902 32 A HA -0.217 4.120 4.320 0.028 0.000 0.217 32 A C 2.276 179.775 177.584 -0.141 0.000 1.181 32 A CA 1.531 53.476 52.037 -0.154 0.000 0.623 32 A CB -0.810 18.148 19.000 -0.070 0.000 0.818 32 A HN 0.391 nan 8.150 nan 0.000 0.443 33 L N -0.350 120.771 121.223 -0.170 0.000 2.046 33 L HA -0.196 4.161 4.340 0.028 0.000 0.208 33 L C 2.517 179.311 176.870 -0.127 0.000 1.077 33 L CA 2.182 56.939 54.840 -0.138 0.000 0.747 33 L CB -0.563 41.398 42.059 -0.164 0.000 0.896 33 L HN 0.483 nan 8.230 nan 0.000 0.432 34 C N -0.797 118.391 119.300 -0.186 0.000 2.429 34 C HA -0.172 4.305 4.460 0.028 0.000 0.277 34 C C 2.636 177.601 174.990 -0.041 0.000 1.262 34 C CA 0.639 59.572 59.018 -0.142 0.000 1.733 34 C CB -1.439 26.186 27.740 -0.193 0.000 2.010 34 C HN 0.616 nan 8.230 nan 0.000 0.483 35 H N 0.580 119.620 119.070 -0.049 0.000 2.387 35 H HA -0.123 4.450 4.556 0.028 0.000 0.299 35 H C 2.275 177.576 175.328 -0.045 0.000 1.090 35 H CA 1.460 57.483 56.048 -0.042 0.000 1.332 35 H CB -0.730 29.009 29.762 -0.038 0.000 1.386 35 H HN 0.638 nan 8.280 nan 0.000 0.516 36 Q N -0.146 119.692 119.800 0.064 0.000 2.167 36 Q HA 0.000 4.357 4.340 0.028 0.000 0.202 36 Q C 2.354 178.348 176.000 -0.011 0.000 0.970 36 Q CA 0.983 56.793 55.803 0.011 0.000 0.855 36 Q CB 0.040 28.766 28.738 -0.021 0.000 0.911 36 Q HN 0.430 nan 8.270 nan 0.000 0.438 37 A N 1.100 123.910 122.820 -0.017 0.000 2.119 37 A HA -0.099 4.238 4.320 0.028 0.000 0.217 37 A C 1.192 178.767 177.584 -0.014 0.000 1.153 37 A CA 0.520 52.542 52.037 -0.025 0.000 0.692 37 A CB -0.083 18.897 19.000 -0.033 0.000 0.799 37 A HN 0.044 nan 8.150 nan 0.000 0.458 38 K N 2.034 122.434 120.400 0.000 0.000 2.184 38 K HA 0.187 4.523 4.320 0.028 0.000 0.259 38 K C 0.061 176.645 176.600 -0.026 0.000 1.119 38 K CA 0.118 56.401 56.287 -0.007 0.000 0.991 38 K CB -0.102 32.404 32.500 0.010 0.000 1.522 38 K HN 0.417 nan 8.250 nan 0.000 0.405 39 T N 0.021 114.548 114.554 -0.044 0.000 2.881 39 T HA 0.335 4.701 4.350 0.028 0.000 0.278 39 T C -1.518 173.112 174.700 -0.117 0.000 0.982 39 T CA -1.684 60.371 62.100 -0.075 0.000 0.989 39 T CB 1.116 69.936 68.868 -0.080 0.000 1.058 39 T HN 0.257 nan 8.240 nan 0.000 0.529 40 P HA 0.037 nan 4.420 nan 0.000 0.230 40 P C 1.173 178.305 177.300 -0.279 0.000 1.158 40 P CA 0.545 63.488 63.100 -0.262 0.000 0.769 40 P CB -0.323 31.147 31.700 -0.384 0.000 0.807 41 V N -5.291 114.472 119.914 -0.251 0.000 3.483 41 V HA 0.688 4.825 4.120 0.028 0.000 0.301 41 V C 0.653 176.708 176.094 -0.066 0.000 1.389 41 V CA 0.194 62.411 62.300 -0.138 0.000 1.101 41 V CB -0.290 31.473 31.823 -0.101 0.000 0.971 41 V HN 0.259 nan 8.190 nan 0.000 0.434 42 G N 0.548 109.309 108.800 -0.064 0.000 2.353 42 G HA2 0.263 4.240 3.960 0.028 0.000 0.424 42 G HA3 0.263 4.240 3.960 0.028 0.000 0.424 42 G C -0.383 174.501 174.900 -0.026 0.000 1.320 42 G CA -0.203 44.878 45.100 -0.032 0.000 0.995 42 G HN 1.014 nan 8.290 nan 0.000 0.580 43 T N -1.355 113.192 114.554 -0.010 0.000 2.913 43 T HA 0.671 5.037 4.350 0.028 0.000 0.287 43 T C 1.149 175.852 174.700 0.005 0.000 1.008 43 T CA 0.676 62.773 62.100 -0.005 0.000 1.067 43 T CB 1.213 70.082 68.868 0.002 0.000 0.996 43 T HN 1.889 nan 8.240 nan 0.000 0.513 44 T N -0.506 114.049 114.554 0.002 0.000 2.766 44 T HA 0.151 4.518 4.350 0.028 0.000 0.295 44 T C 0.894 175.617 174.700 0.039 0.000 1.024 44 T CA -0.037 62.074 62.100 0.019 0.000 1.018 44 T CB 0.524 69.392 68.868 0.001 0.000 1.002 44 T HN 0.721 nan 8.240 nan 0.000 0.532 45 D N 0.535 120.986 120.400 0.085 0.000 2.144 45 D HA 0.168 4.824 4.640 0.028 0.000 0.200 45 D C 0.555 176.872 176.300 0.027 0.000 0.978 45 D CA 1.284 55.350 54.000 0.109 0.000 0.833 45 D CB -0.064 40.891 40.800 0.258 0.000 0.961 45 D HN 0.958 nan 8.370 nan 0.000 0.470 46 A N -0.999 121.798 122.820 -0.038 0.000 2.599 46 A HA 0.581 4.917 4.320 0.028 0.000 0.290 46 A C -1.170 176.349 177.584 -0.109 0.000 1.101 46 A CA -0.763 51.194 52.037 -0.135 0.000 0.674 46 A CB 0.616 19.354 19.000 -0.435 0.000 1.277 46 A HN 0.270 nan 8.150 nan 0.000 0.419 47 I N -2.230 118.295 120.570 -0.075 0.000 2.797 47 I HA 0.850 5.037 4.170 0.028 0.000 0.307 47 I C -0.946 175.196 176.117 0.042 0.000 1.033 47 I CA -0.943 60.328 61.300 -0.050 0.000 1.071 47 I CB 2.022 39.982 38.000 -0.067 0.000 1.255 47 I HN 0.764 nan 8.210 nan 0.000 0.445 48 Y N 5.963 126.200 120.300 -0.104 0.000 2.373 48 Y HA 0.793 5.359 4.550 0.027 0.000 0.336 48 Y C -1.085 174.756 175.900 -0.099 0.000 0.979 48 Y CA -0.816 57.272 58.100 -0.019 0.000 1.080 48 Y CB 1.370 39.890 38.460 0.100 0.000 1.190 48 Y HN 0.702 nan 8.280 nan 0.000 0.446 49 I N 1.385 121.615 120.570 -0.566 0.000 3.102 49 I HA 0.487 4.674 4.170 0.028 0.000 0.310 49 I C -1.632 174.216 176.117 -0.450 0.000 1.246 49 I CA -1.419 59.624 61.300 -0.428 0.000 0.979 49 I CB 1.833 39.735 38.000 -0.163 0.000 1.267 49 I HN 0.417 nan 8.210 nan 0.000 0.451 50 Y N 2.448 122.670 120.300 -0.129 0.000 2.457 50 Y HA 0.235 4.797 4.550 0.021 0.000 0.341 50 Y C -1.617 174.154 175.900 -0.215 0.000 1.240 50 Y CA -1.238 56.774 58.100 -0.147 0.000 1.437 50 Y CB -0.069 38.401 38.460 0.016 0.000 1.328 50 Y HN 0.423 nan 8.280 nan 0.000 0.588 51 P HA -0.211 nan 4.420 nan 0.000 0.216 51 P C 1.157 177.908 177.300 -0.915 0.000 1.153 51 P CA 2.221 65.114 63.100 -0.346 0.000 0.858 51 P CB 0.088 31.725 31.700 -0.105 0.000 0.789 52 R N -1.363 118.620 120.500 -0.861 0.000 2.241 52 R HA -0.038 4.319 4.340 0.028 0.000 0.224 52 R C 1.125 176.927 176.300 -0.830 0.000 1.101 52 R CA 1.264 56.734 56.100 -1.050 0.000 0.995 52 R CB -1.249 28.602 30.300 -0.748 0.000 0.870 52 R HN 0.168 nan 8.270 nan 0.000 0.463 53 F N 0.874 120.624 119.950 -0.334 0.000 2.765 53 F HA 0.299 4.840 4.527 0.024 0.000 0.302 53 F C 1.773 177.442 175.800 -0.217 0.000 1.111 53 F CA -0.541 57.330 58.000 -0.215 0.000 1.359 53 F CB -0.066 38.846 39.000 -0.148 0.000 1.097 53 F HN -0.120 nan 8.300 nan 0.000 0.577 54 I N 0.933 121.400 120.570 -0.172 0.000 2.179 54 I HA -0.204 3.983 4.170 0.028 0.000 0.242 54 I C -0.399 175.689 176.117 -0.047 0.000 1.088 54 I CA 1.353 62.589 61.300 -0.107 0.000 1.357 54 I CB -1.504 36.421 38.000 -0.125 0.000 1.051 54 I HN 0.018 nan 8.210 nan 0.000 0.409 55 P HA -0.171 nan 4.420 nan 0.000 0.216 55 P C 1.823 179.127 177.300 0.006 0.000 1.153 55 P CA 1.269 64.377 63.100 0.013 0.000 0.848 55 P CB 0.050 31.781 31.700 0.050 0.000 0.787 56 I N -0.533 120.045 120.570 0.013 0.000 2.439 56 I HA -0.091 4.096 4.170 0.028 0.000 0.251 56 I C 1.966 178.076 176.117 -0.011 0.000 1.139 56 I CA 0.885 62.193 61.300 0.014 0.000 1.438 56 I CB -1.046 36.979 38.000 0.041 0.000 1.085 56 I HN -0.185 nan 8.210 nan 0.000 0.427 57 A N 0.264 123.075 122.820 -0.016 0.000 1.898 57 A HA -0.206 4.131 4.320 0.028 0.000 0.216 57 A C 2.435 179.994 177.584 -0.041 0.000 1.181 57 A CA 1.679 53.687 52.037 -0.048 0.000 0.620 57 A CB -0.605 18.363 19.000 -0.054 0.000 0.819 57 A HN 0.397 nan 8.150 nan 0.000 0.442 58 R N 0.456 120.938 120.500 -0.030 0.000 2.081 58 R HA -0.135 4.221 4.340 0.028 0.000 0.235 58 R C 2.135 178.425 176.300 -0.017 0.000 1.131 58 R CA 2.245 58.330 56.100 -0.026 0.000 0.960 58 R CB -0.454 29.833 30.300 -0.021 0.000 0.856 58 R HN 0.554 nan 8.270 nan 0.000 0.436 59 K N -1.018 119.376 120.400 -0.011 0.000 2.057 59 K HA -0.103 4.233 4.320 0.028 0.000 0.207 59 K C 1.613 178.212 176.600 -0.002 0.000 1.049 59 K CA 1.924 58.209 56.287 -0.004 0.000 0.931 59 K CB -0.138 32.363 32.500 0.001 0.000 0.714 59 K HN 0.224 nan 8.250 nan 0.000 0.440 60 T N 1.791 116.336 114.554 -0.014 0.000 2.708 60 T HA -0.097 4.270 4.350 0.028 0.000 0.266 60 T C 1.788 176.492 174.700 0.008 0.000 1.037 60 T CA 1.319 63.412 62.100 -0.012 0.000 1.146 60 T CB -0.127 68.690 68.868 -0.085 0.000 0.865 60 T HN 0.157 nan 8.240 nan 0.000 0.435 61 L N 0.661 121.876 121.223 -0.012 0.000 2.093 61 L HA -0.061 4.296 4.340 0.028 0.000 0.208 61 L C 2.690 179.564 176.870 0.007 0.000 1.085 61 L CA 1.262 56.101 54.840 -0.002 0.000 0.755 61 L CB -0.432 41.615 42.059 -0.019 0.000 0.904 61 L HN 0.217 nan 8.230 nan 0.000 0.435 62 K N 0.513 120.914 120.400 0.002 0.000 2.057 62 K HA -0.178 4.159 4.320 0.028 0.000 0.206 62 K C 1.856 178.462 176.600 0.011 0.000 1.050 62 K CA 1.361 57.650 56.287 0.003 0.000 0.935 62 K CB 0.073 32.572 32.500 -0.000 0.000 0.715 62 K HN 0.318 nan 8.250 nan 0.000 0.439 63 E N 0.260 120.471 120.200 0.018 0.000 2.274 63 E HA -0.170 4.197 4.350 0.028 0.000 0.194 63 E C 1.454 178.070 176.600 0.027 0.000 0.996 63 E CA 0.845 57.259 56.400 0.023 0.000 0.840 63 E CB 0.196 29.914 29.700 0.030 0.000 0.772 63 E HN 0.527 nan 8.360 nan 0.000 0.491 64 Q N -0.406 119.417 119.800 0.038 0.000 2.280 64 Q HA 0.161 4.518 4.340 0.028 0.000 0.202 64 Q C 0.824 176.833 176.000 0.015 0.000 0.903 64 Q CA 0.464 56.286 55.803 0.031 0.000 0.948 64 Q CB 0.494 29.273 28.738 0.067 0.000 1.058 64 Q HN 0.126 nan 8.270 nan 0.000 0.493 65 G N 1.385 110.192 108.800 0.011 0.000 2.160 65 G HA2 -0.300 3.677 3.960 0.028 0.000 0.251 65 G HA3 -0.300 3.677 3.960 0.028 0.000 0.251 65 G C 0.301 175.204 174.900 0.004 0.000 1.008 65 G CA 0.629 45.732 45.100 0.005 0.000 0.724 65 G HN 0.630 nan 8.290 nan 0.000 0.514 66 T N -2.350 112.209 114.554 0.007 0.000 3.438 66 T HA 0.622 4.989 4.350 0.028 0.000 0.244 66 T C -0.987 173.713 174.700 -0.000 0.000 1.269 66 T CA -0.545 61.557 62.100 0.004 0.000 1.371 66 T CB 1.824 70.696 68.868 0.006 0.000 1.002 66 T HN 0.122 nan 8.240 nan 0.000 0.637 67 P HA -0.060 nan 4.420 nan 0.000 0.233 67 P C 1.396 178.691 177.300 -0.008 0.000 1.167 67 P CA 0.700 63.796 63.100 -0.007 0.000 0.770 67 P CB 0.285 31.982 31.700 -0.006 0.000 0.837 68 E N 0.579 120.777 120.200 -0.002 0.000 2.347 68 E HA -0.072 4.295 4.350 0.028 0.000 0.196 68 E C 0.775 177.377 176.600 0.002 0.000 1.008 68 E CA 0.142 56.543 56.400 0.002 0.000 0.852 68 E CB -0.765 28.941 29.700 0.009 0.000 0.783 68 E HN 0.318 nan 8.360 nan 0.000 0.505 69 I N 2.869 123.437 120.570 -0.004 0.000 2.517 69 I HA 0.039 4.226 4.170 0.028 0.000 0.285 69 I C 0.661 176.764 176.117 -0.022 0.000 1.106 69 I CA -0.160 61.135 61.300 -0.008 0.000 1.402 69 I CB 0.312 38.304 38.000 -0.014 0.000 1.399 69 I HN -0.181 nan 8.210 nan 0.000 0.535 70 R N 5.967 126.455 120.500 -0.020 0.000 2.615 70 R HA 0.542 4.899 4.340 0.028 0.000 0.270 70 R C -0.566 175.704 176.300 -0.051 0.000 1.081 70 R CA -0.145 55.928 56.100 -0.045 0.000 1.154 70 R CB 0.664 30.955 30.300 -0.015 0.000 1.063 70 R HN 0.508 nan 8.270 nan 0.000 0.519 71 I N 1.586 122.088 120.570 -0.112 0.000 2.382 71 I HA 0.292 4.479 4.170 0.028 0.000 0.286 71 I C -0.821 175.203 176.117 -0.156 0.000 1.002 71 I CA -0.481 60.766 61.300 -0.088 0.000 1.135 71 I CB 1.130 39.072 38.000 -0.097 0.000 1.288 71 I HN 0.353 nan 8.210 nan 0.000 0.448 72 W N 4.651 125.865 121.300 -0.143 0.000 2.578 72 W HA 0.675 5.354 4.660 0.031 0.000 0.346 72 W C 0.533 176.965 176.519 -0.144 0.000 1.075 72 W CA -0.153 57.151 57.345 -0.068 0.000 1.233 72 W CB 1.909 31.396 29.460 0.046 0.000 1.358 72 W HN 0.296 nan 8.180 nan 0.000 0.574 73 T N 0.241 114.860 114.554 0.109 0.000 2.681 73 T HA 0.671 5.037 4.350 0.028 0.000 0.296 73 T C -0.986 173.710 174.700 -0.007 0.000 1.157 73 T CA -0.620 61.364 62.100 -0.194 0.000 1.025 73 T CB 0.840 69.603 68.868 -0.175 0.000 1.441 73 T HN 0.389 nan 8.240 nan 0.000 0.504 74 S N 0.322 115.937 115.700 -0.142 0.000 2.570 74 S HA 0.877 5.364 4.470 0.028 0.000 0.286 74 S C -0.551 174.072 174.600 0.038 0.000 1.099 74 S CA -0.550 57.642 58.200 -0.014 0.000 0.913 74 S CB 1.619 64.670 63.200 -0.247 0.000 1.085 74 S HN 1.139 nan 8.310 nan 0.000 0.480 75 T N -1.844 112.795 114.554 0.142 0.000 2.865 75 T HA 0.634 5.001 4.350 0.028 0.000 0.294 75 T C -0.132 174.668 174.700 0.167 0.000 1.119 75 T CA -0.685 61.504 62.100 0.148 0.000 1.007 75 T CB 0.894 69.826 68.868 0.108 0.000 1.225 75 T HN 0.869 nan 8.240 nan 0.000 0.515 76 N N -0.563 118.207 118.700 0.117 0.000 2.710 76 N HA -0.180 4.576 4.740 0.028 0.000 0.249 76 N C -1.073 174.225 175.510 -0.353 0.000 1.059 76 N CA 0.565 53.623 53.050 0.013 0.000 0.720 76 N CB -1.535 36.994 38.487 0.071 0.000 0.983 76 N HN 0.676 nan 8.380 nan 0.000 0.544 77 F N 0.189 119.883 119.950 -0.427 0.000 2.520 77 F HA 0.635 5.180 4.527 0.029 0.000 0.322 77 F C -1.715 173.956 175.800 -0.216 0.000 1.103 77 F CA -1.879 55.964 58.000 -0.262 0.000 0.926 77 F CB 1.739 40.759 39.000 0.032 0.000 1.154 77 F HN -0.077 nan 8.300 nan 0.000 0.453 78 P HA 0.041 nan 4.420 nan 0.000 0.268 78 P C 0.787 177.840 177.300 -0.411 0.000 1.329 78 P CA 0.476 62.919 63.100 -1.095 0.000 0.899 78 P CB -0.272 30.775 31.700 -1.089 0.000 1.378 79 H N -0.722 118.292 119.070 -0.094 0.000 2.423 79 H HA 0.060 4.633 4.556 0.027 0.000 0.297 79 H C 1.209 176.508 175.328 -0.048 0.000 1.075 79 H CA 0.899 56.924 56.048 -0.038 0.000 1.342 79 H CB -1.036 28.699 29.762 -0.045 0.000 1.395 79 H HN 0.156 nan 8.280 nan 0.000 0.530 80 G N 1.558 110.346 108.800 -0.020 0.000 2.295 80 G HA2 -0.307 3.669 3.960 0.028 0.000 0.287 80 G HA3 -0.307 3.669 3.960 0.028 0.000 0.287 80 G C -0.459 174.463 174.900 0.036 0.000 1.055 80 G CA 0.433 45.558 45.100 0.042 0.000 0.922 80 G HN 0.656 nan 8.290 nan 0.000 0.503 81 N N -0.609 118.288 118.700 0.329 0.000 2.317 81 N HA 0.292 5.049 4.740 0.028 0.000 0.245 81 N C 0.405 175.915 175.510 -0.001 0.000 1.294 81 N CA -0.214 52.881 53.050 0.074 0.000 0.924 81 N CB 0.357 38.813 38.487 -0.050 0.000 1.186 81 N HN 0.074 nan 8.380 nan 0.000 0.495 82 D N -0.616 119.755 120.400 -0.048 0.000 2.349 82 D HA -0.018 4.639 4.640 0.028 0.000 0.214 82 D C -0.607 175.669 176.300 -0.040 0.000 1.063 82 D CA 0.554 54.518 54.000 -0.060 0.000 0.847 82 D CB -0.084 40.679 40.800 -0.063 0.000 0.933 82 D HN 0.377 nan 8.370 nan 0.000 0.513 83 D N 1.052 121.438 120.400 -0.023 0.000 2.365 83 D HA 0.102 4.759 4.640 0.028 0.000 0.237 83 D C 1.348 177.646 176.300 -0.003 0.000 1.190 83 D CA -0.274 53.715 54.000 -0.017 0.000 0.867 83 D CB 0.660 41.447 40.800 -0.022 0.000 1.050 83 D HN 0.028 nan 8.370 nan 0.000 0.491 84 I N 2.530 123.094 120.570 -0.011 0.000 2.394 84 I HA -0.202 3.985 4.170 0.028 0.000 0.251 84 I C 1.660 177.777 176.117 0.000 0.000 1.136 84 I CA 0.565 61.861 61.300 -0.008 0.000 1.425 84 I CB 0.119 38.111 38.000 -0.013 0.000 1.079 84 I HN 0.326 nan 8.210 nan 0.000 0.425 85 D N 1.049 121.448 120.400 -0.002 0.000 2.144 85 D HA -0.121 4.535 4.640 0.028 0.000 0.200 85 D C 2.302 178.606 176.300 0.006 0.000 0.978 85 D CA 1.357 55.357 54.000 -0.001 0.000 0.833 85 D CB -0.011 40.786 40.800 -0.005 0.000 0.961 85 D HN 0.354 nan 8.370 nan 0.000 0.470 86 I N 1.322 121.899 120.570 0.012 0.000 2.202 86 I HA -0.219 3.967 4.170 0.028 0.000 0.242 86 I C 2.588 178.734 176.117 0.048 0.000 1.091 86 I CA 0.834 62.150 61.300 0.027 0.000 1.368 86 I CB -0.240 37.778 38.000 0.030 0.000 1.058 86 I HN -0.095 nan 8.210 nan 0.000 0.410 87 A N 0.738 123.591 122.820 0.055 0.000 1.908 87 A HA -0.238 4.099 4.320 0.028 0.000 0.218 87 A C 2.245 179.853 177.584 0.041 0.000 1.181 87 A CA 1.649 53.724 52.037 0.063 0.000 0.627 87 A CB -0.774 18.258 19.000 0.053 0.000 0.818 87 A HN 0.399 nan 8.150 nan 0.000 0.445 88 L N -0.519 120.717 121.223 0.021 0.000 2.109 88 L HA 0.054 4.410 4.340 0.028 0.000 0.207 88 L C 2.618 179.492 176.870 0.007 0.000 1.086 88 L CA 2.009 56.855 54.840 0.009 0.000 0.760 88 L CB -0.779 41.279 42.059 -0.000 0.000 0.910 88 L HN 0.322 nan 8.230 nan 0.000 0.437 89 A N -0.690 122.135 122.820 0.008 0.000 1.902 89 A HA -0.205 4.132 4.320 0.028 0.000 0.217 89 A C 2.152 179.740 177.584 0.005 0.000 1.181 89 A CA 1.726 53.763 52.037 -0.002 0.000 0.623 89 A CB -0.593 18.405 19.000 -0.003 0.000 0.818 89 A HN 0.594 nan 8.150 nan 0.000 0.443 90 E N -0.859 119.358 120.200 0.030 0.000 2.110 90 E HA -0.125 4.242 4.350 0.028 0.000 0.193 90 E C 2.009 178.636 176.600 0.045 0.000 0.988 90 E CA 1.555 57.984 56.400 0.048 0.000 0.804 90 E CB -0.281 29.467 29.700 0.079 0.000 0.745 90 E HN 0.591 nan 8.360 nan 0.000 0.458 91 T N 0.690 115.265 114.554 0.035 0.000 2.777 91 T HA -0.082 4.285 4.350 0.028 0.000 0.266 91 T C 1.789 176.491 174.700 0.003 0.000 1.040 91 T CA 0.829 62.945 62.100 0.026 0.000 1.141 91 T CB -0.082 68.799 68.868 0.022 0.000 0.868 91 T HN 0.099 nan 8.240 nan 0.000 0.444 92 R N 0.919 121.413 120.500 -0.011 0.000 2.120 92 R HA 0.034 4.390 4.340 0.028 0.000 0.234 92 R C 2.744 179.011 176.300 -0.056 0.000 1.123 92 R CA 1.193 57.273 56.100 -0.033 0.000 0.975 92 R CB -0.381 29.897 30.300 -0.036 0.000 0.866 92 R HN 0.347 nan 8.270 nan 0.000 0.446 93 A N 1.234 124.021 122.820 -0.055 0.000 1.898 93 A HA -0.075 4.262 4.320 0.028 0.000 0.216 93 A C 2.382 179.937 177.584 -0.047 0.000 1.181 93 A CA 1.519 53.482 52.037 -0.123 0.000 0.620 93 A CB -0.617 18.322 19.000 -0.102 0.000 0.819 93 A HN 0.373 nan 8.150 nan 0.000 0.442 94 A N 0.077 122.948 122.820 0.085 0.000 1.908 94 A HA -0.140 4.196 4.320 0.028 0.000 0.218 94 A C 2.123 179.752 177.584 0.075 0.000 1.181 94 A CA 1.652 53.781 52.037 0.153 0.000 0.627 94 A CB -0.673 18.370 19.000 0.072 0.000 0.818 94 A HN 0.507 nan 8.150 nan 0.000 0.445 95 I N -0.315 120.256 120.570 0.001 0.000 2.179 95 I HA -0.300 3.887 4.170 0.028 0.000 0.242 95 I C 2.950 179.048 176.117 -0.031 0.000 1.088 95 I CA 1.160 62.442 61.300 -0.031 0.000 1.357 95 I CB -0.318 37.655 38.000 -0.045 0.000 1.051 95 I HN 0.364 nan 8.210 nan 0.000 0.409 96 A N -0.146 122.636 122.820 -0.064 0.000 1.969 96 A HA -0.220 4.117 4.320 0.028 0.000 0.218 96 A C 2.091 179.632 177.584 -0.072 0.000 1.169 96 A CA 1.368 53.343 52.037 -0.103 0.000 0.635 96 A CB -0.889 18.002 19.000 -0.183 0.000 0.810 96 A HN 0.410 nan 8.150 nan 0.000 0.445 97 Y N -0.816 119.449 120.300 -0.059 0.000 2.352 97 Y HA 0.169 4.736 4.550 0.029 0.000 0.292 97 Y C 2.007 177.870 175.900 -0.062 0.000 1.136 97 Y CA 0.922 58.986 58.100 -0.061 0.000 1.227 97 Y CB -0.082 38.338 38.460 -0.067 0.000 0.991 97 Y HN 0.479 nan 8.280 nan 0.000 0.545 98 G N -1.393 107.461 108.800 0.091 0.000 2.151 98 G HA2 -0.015 3.962 3.960 0.028 0.000 0.140 98 G HA3 -0.015 3.962 3.960 0.028 0.000 0.140 98 G C 0.119 174.993 174.900 -0.044 0.000 1.020 98 G CA -0.417 44.689 45.100 0.009 0.000 0.688 98 G HN 0.515 nan 8.290 nan 0.000 0.500 99 A N 0.219 123.006 122.820 -0.053 0.000 2.498 99 A HA 0.505 4.842 4.320 0.028 0.000 0.239 99 A C 1.200 178.650 177.584 -0.223 0.000 1.068 99 A CA 0.923 52.874 52.037 -0.144 0.000 0.766 99 A CB 0.329 19.244 19.000 -0.142 0.000 1.003 99 A HN 0.187 nan 8.150 nan 0.000 0.497 100 D N 1.098 121.300 120.400 -0.331 0.000 2.249 100 D HA 0.147 4.803 4.640 0.028 0.000 0.205 100 D C 0.864 176.745 176.300 -0.699 0.000 0.962 100 D CA 1.661 55.415 54.000 -0.410 0.000 0.860 100 D CB 0.303 40.877 40.800 -0.377 0.000 0.955 100 D HN 0.695 nan 8.370 nan 0.000 0.505 101 G N -0.201 107.945 108.800 -1.091 0.000 2.706 101 G HA2 0.490 4.467 3.960 0.028 0.000 0.297 101 G HA3 0.490 4.467 3.960 0.028 0.000 0.297 101 G C -1.446 172.979 174.900 -0.791 0.000 1.403 101 G CA -0.363 43.729 45.100 -1.680 0.000 0.954 101 G HN -0.074 nan 8.290 nan 0.000 0.500 102 V N 0.763 120.506 119.914 -0.285 0.000 2.487 102 V HA 0.722 4.859 4.120 0.028 0.000 0.298 102 V C 0.293 176.602 176.094 0.358 0.000 1.028 102 V CA -0.747 61.603 62.300 0.084 0.000 0.860 102 V CB 1.572 33.410 31.823 0.025 0.000 0.991 102 V HN 1.185 nan 8.190 nan 0.000 0.427 103 A N 4.668 127.738 122.820 0.418 0.000 2.253 103 A HA 0.704 5.040 4.320 0.028 0.000 0.316 103 A C -0.466 177.265 177.584 0.244 0.000 1.327 103 A CA -0.390 51.853 52.037 0.343 0.000 0.917 103 A CB 1.101 20.276 19.000 0.291 0.000 1.162 103 A HN 0.818 nan 8.150 nan 0.000 0.535 104 V N 4.524 124.563 119.914 0.209 0.000 2.481 104 V HA 0.417 4.553 4.120 0.028 0.000 0.286 104 V C 0.008 176.228 176.094 0.210 0.000 1.042 104 V CA -0.331 62.080 62.300 0.184 0.000 0.928 104 V CB 1.639 33.545 31.823 0.138 0.000 0.986 104 V HN 0.628 nan 8.190 nan 0.000 0.462 105 V N 7.760 127.801 119.914 0.212 0.000 2.455 105 V HA 0.196 4.332 4.120 0.028 0.000 0.273 105 V C 0.186 176.431 176.094 0.252 0.000 1.045 105 V CA -0.229 62.212 62.300 0.235 0.000 0.976 105 V CB 0.695 32.627 31.823 0.181 0.000 0.993 105 V HN 0.762 nan 8.190 nan 0.000 0.475 106 F N 8.502 128.547 119.950 0.159 0.000 2.553 106 F HA 0.284 4.825 4.527 0.023 0.000 0.356 106 F C -1.548 174.351 175.800 0.165 0.000 1.142 106 F CA -1.793 56.298 58.000 0.151 0.000 1.322 106 F CB 0.854 39.951 39.000 0.162 0.000 1.126 106 F HN 0.357 nan 8.300 nan 0.000 0.599 107 P HA 0.014 nan 4.420 nan 0.000 0.244 107 P C -0.501 176.798 177.300 -0.003 0.000 1.769 107 P CA 0.198 63.159 63.100 -0.232 0.000 1.102 107 P CB -0.834 30.682 31.700 -0.307 0.000 1.937 108 Y N 1.793 122.261 120.300 0.280 0.000 2.314 108 Y HA 0.022 4.592 4.550 0.033 0.000 0.293 108 Y C 2.127 178.137 175.900 0.184 0.000 1.129 108 Y CA 0.436 58.750 58.100 0.356 0.000 1.201 108 Y CB -0.965 37.653 38.460 0.263 0.000 0.999 108 Y HN -0.067 nan 8.280 nan 0.000 0.541 109 R N 1.047 121.387 120.500 -0.265 0.000 2.096 109 R HA -0.067 4.290 4.340 0.028 0.000 0.235 109 R C 2.558 178.852 176.300 -0.010 0.000 1.127 109 R CA 1.188 57.226 56.100 -0.104 0.000 0.968 109 R CB -0.668 29.498 30.300 -0.223 0.000 0.861 109 R HN 0.539 nan 8.270 nan 0.000 0.440 110 A N 1.432 124.230 122.820 -0.037 0.000 1.933 110 A HA -0.149 4.188 4.320 0.028 0.000 0.218 110 A C 2.124 179.749 177.584 0.067 0.000 1.175 110 A CA 0.974 53.009 52.037 -0.002 0.000 0.628 110 A CB -0.395 18.578 19.000 -0.045 0.000 0.814 110 A HN 0.217 nan 8.150 nan 0.000 0.444 111 L N -0.547 120.766 121.223 0.151 0.000 2.046 111 L HA -0.098 4.258 4.340 0.028 0.000 0.208 111 L C 2.434 179.397 176.870 0.155 0.000 1.077 111 L CA 2.076 57.045 54.840 0.214 0.000 0.747 111 L CB -0.490 41.805 42.059 0.394 0.000 0.896 111 L HN 0.436 nan 8.230 nan 0.000 0.432 112 M N -0.866 118.827 119.600 0.155 0.000 2.279 112 M HA -0.123 4.373 4.480 0.028 0.000 0.264 112 M C 1.807 178.155 176.300 0.080 0.000 1.062 112 M CA 1.571 56.942 55.300 0.118 0.000 1.099 112 M CB -0.467 32.215 32.600 0.137 0.000 1.394 112 M HN 0.412 nan 8.290 nan 0.000 0.426 113 A N -0.277 122.583 122.820 0.066 0.000 2.302 113 A HA 0.462 4.798 4.320 0.028 0.000 0.219 113 A C 1.482 179.092 177.584 0.044 0.000 1.243 113 A CA 0.568 52.631 52.037 0.045 0.000 0.856 113 A CB -0.740 18.277 19.000 0.027 0.000 0.893 113 A HN 0.649 nan 8.150 nan 0.000 0.491 114 G N -0.536 108.299 108.800 0.058 0.000 2.144 114 G HA2 -0.223 3.753 3.960 0.028 0.000 0.218 114 G HA3 -0.223 3.753 3.960 0.028 0.000 0.218 114 G C -0.097 174.835 174.900 0.054 0.000 0.988 114 G CA 0.101 45.232 45.100 0.053 0.000 0.659 114 G HN 0.570 nan 8.290 nan 0.000 0.522 115 N N 0.727 119.464 118.700 0.060 0.000 2.501 115 N HA 0.403 5.160 4.740 0.028 0.000 0.245 115 N C 1.010 176.571 175.510 0.084 0.000 0.974 115 N CA -0.272 52.810 53.050 0.053 0.000 0.941 115 N CB 0.994 39.499 38.487 0.029 0.000 1.122 115 N HN 0.461 nan 8.380 nan 0.000 0.507 116 E N 1.588 121.845 120.200 0.094 0.000 2.318 116 E HA -0.105 4.262 4.350 0.028 0.000 0.193 116 E C 0.786 177.470 176.600 0.140 0.000 0.998 116 E CA 0.421 56.908 56.400 0.145 0.000 0.859 116 E CB 0.443 30.217 29.700 0.125 0.000 0.812 116 E HN 0.526 nan 8.360 nan 0.000 0.492 117 Q N 0.907 120.759 119.800 0.088 0.000 2.137 117 Q HA -0.064 4.293 4.340 0.028 0.000 0.198 117 Q C 2.038 178.102 176.000 0.107 0.000 0.960 117 Q CA 0.721 56.584 55.803 0.100 0.000 0.847 117 Q CB -0.091 28.677 28.738 0.051 0.000 0.915 117 Q HN 0.158 nan 8.270 nan 0.000 0.448 118 V N -0.149 119.786 119.914 0.035 0.000 2.343 118 V HA -0.148 3.988 4.120 0.028 0.000 0.247 118 V C 1.857 177.890 176.094 -0.101 0.000 1.051 118 V CA 2.388 64.673 62.300 -0.025 0.000 1.036 118 V CB -0.848 30.946 31.823 -0.049 0.000 0.654 118 V HN 0.556 nan 8.190 nan 0.000 0.451 119 G N -1.427 107.256 108.800 -0.196 0.000 2.402 119 G HA2 -0.296 3.680 3.960 0.028 0.000 0.216 119 G HA3 -0.296 3.680 3.960 0.028 0.000 0.216 119 G C 1.535 176.362 174.900 -0.122 0.000 1.162 119 G CA 0.968 45.735 45.100 -0.555 0.000 0.777 119 G HN 0.565 nan 8.290 nan 0.000 0.539 120 F N 1.920 121.870 119.950 -0.001 0.000 2.102 120 F HA -0.074 4.470 4.527 0.028 0.000 0.298 120 F C 2.209 178.022 175.800 0.022 0.000 1.105 120 F CA 1.999 60.038 58.000 0.065 0.000 1.239 120 F CB -0.005 39.039 39.000 0.073 0.000 0.991 120 F HN 0.077 nan 8.300 nan 0.000 0.474 121 D N 0.374 120.853 120.400 0.131 0.000 2.144 121 D HA -0.155 4.501 4.640 0.028 0.000 0.200 121 D C 2.323 178.580 176.300 -0.072 0.000 0.978 121 D CA 1.124 55.149 54.000 0.042 0.000 0.833 121 D CB -0.511 40.352 40.800 0.104 0.000 0.961 121 D HN 0.389 nan 8.370 nan 0.000 0.470 122 L N 0.230 121.401 121.223 -0.086 0.000 2.027 122 L HA -0.151 4.206 4.340 0.028 0.000 0.206 122 L C 2.193 179.011 176.870 -0.086 0.000 1.074 122 L CA 0.922 55.709 54.840 -0.087 0.000 0.745 122 L CB -0.037 41.952 42.059 -0.117 0.000 0.898 122 L HN -0.125 nan 8.230 nan 0.000 0.433 123 V N 0.120 119.968 119.914 -0.109 0.000 2.343 123 V HA -0.316 3.820 4.120 0.028 0.000 0.247 123 V C 2.542 178.556 176.094 -0.134 0.000 1.051 123 V CA 2.183 64.441 62.300 -0.069 0.000 1.036 123 V CB -0.620 31.199 31.823 -0.007 0.000 0.654 123 V HN 0.485 nan 8.190 nan 0.000 0.451 124 K N 0.339 120.578 120.400 -0.269 0.000 2.057 124 K HA -0.168 4.169 4.320 0.028 0.000 0.207 124 K C 2.188 178.714 176.600 -0.122 0.000 1.049 124 K CA 1.544 57.669 56.287 -0.271 0.000 0.931 124 K CB -0.340 31.899 32.500 -0.436 0.000 0.714 124 K HN 0.413 nan 8.250 nan 0.000 0.440 125 A N 0.690 123.457 122.820 -0.089 0.000 1.902 125 A HA -0.175 4.161 4.320 0.028 0.000 0.217 125 A C 2.399 179.964 177.584 -0.032 0.000 1.181 125 A CA 1.702 53.713 52.037 -0.044 0.000 0.623 125 A CB -0.971 18.012 19.000 -0.029 0.000 0.818 125 A HN 0.572 nan 8.150 nan 0.000 0.443 126 C N -0.965 118.318 119.300 -0.028 0.000 2.457 126 C HA 0.007 4.483 4.460 0.028 0.000 0.278 126 C C 2.670 177.654 174.990 -0.011 0.000 1.309 126 C CA 1.346 60.359 59.018 -0.008 0.000 1.735 126 C CB -0.744 27.004 27.740 0.014 0.000 1.992 126 C HN 0.701 nan 8.230 nan 0.000 0.493 127 K N 1.753 122.140 120.400 -0.022 0.000 2.057 127 K HA -0.142 4.194 4.320 0.028 0.000 0.207 127 K C 1.740 178.327 176.600 -0.022 0.000 1.049 127 K CA 1.682 57.958 56.287 -0.019 0.000 0.931 127 K CB -0.421 32.059 32.500 -0.034 0.000 0.714 127 K HN 0.545 nan 8.250 nan 0.000 0.440 128 E N -0.515 119.668 120.200 -0.027 0.000 2.110 128 E HA -0.148 4.218 4.350 0.028 0.000 0.193 128 E C 1.907 178.496 176.600 -0.019 0.000 0.988 128 E CA 1.058 57.446 56.400 -0.020 0.000 0.804 128 E CB -0.175 29.513 29.700 -0.019 0.000 0.745 128 E HN 0.454 nan 8.360 nan 0.000 0.458 129 A N 0.613 123.422 122.820 -0.019 0.000 1.873 129 A HA -0.190 4.146 4.320 0.028 0.000 0.215 129 A C 2.413 179.981 177.584 -0.026 0.000 1.186 129 A CA 1.195 53.219 52.037 -0.021 0.000 0.616 129 A CB -0.834 18.155 19.000 -0.019 0.000 0.823 129 A HN 0.363 nan 8.150 nan 0.000 0.442 130 C N -1.036 118.248 119.300 -0.026 0.000 2.429 130 C HA 0.072 4.548 4.460 0.028 0.000 0.277 130 C C 3.338 178.305 174.990 -0.038 0.000 1.262 130 C CA 0.776 59.771 59.018 -0.038 0.000 1.733 130 C CB -1.322 26.397 27.740 -0.035 0.000 2.010 130 C HN 0.698 nan 8.230 nan 0.000 0.483 131 A N 0.522 123.327 122.820 -0.026 0.000 1.933 131 A HA 0.038 4.374 4.320 0.028 0.000 0.218 131 A C 2.334 179.904 177.584 -0.023 0.000 1.175 131 A CA 2.026 54.049 52.037 -0.022 0.000 0.628 131 A CB -0.853 18.139 19.000 -0.014 0.000 0.814 131 A HN 0.596 nan 8.150 nan 0.000 0.444 132 A N -0.758 122.049 122.820 -0.022 0.000 2.070 132 A HA 0.267 4.604 4.320 0.028 0.000 0.220 132 A C 2.043 179.611 177.584 -0.026 0.000 1.159 132 A CA 1.730 53.754 52.037 -0.021 0.000 0.656 132 A CB -0.513 18.476 19.000 -0.020 0.000 0.800 132 A HN 1.123 nan 8.150 nan 0.000 0.453 133 A N -1.553 121.247 122.820 -0.034 0.000 2.430 133 A HA 0.393 4.729 4.320 0.028 0.000 0.243 133 A C 0.748 178.303 177.584 -0.048 0.000 1.254 133 A CA 0.496 52.508 52.037 -0.041 0.000 0.914 133 A CB -0.397 18.574 19.000 -0.048 0.000 0.998 133 A HN 0.575 nan 8.150 nan 0.000 0.515 134 N N -1.104 117.570 118.700 -0.044 0.000 2.754 134 N HA -0.142 4.614 4.740 0.028 0.000 0.248 134 N C -0.827 174.638 175.510 -0.074 0.000 1.093 134 N CA 0.961 53.983 53.050 -0.047 0.000 0.699 134 N CB -1.596 36.867 38.487 -0.040 0.000 1.016 134 N HN 0.203 nan 8.380 nan 0.000 0.552 135 V N 1.155 121.016 119.914 -0.088 0.000 2.513 135 V HA 0.470 4.607 4.120 0.028 0.000 0.299 135 V C 0.896 176.910 176.094 -0.134 0.000 1.035 135 V CA -0.883 61.330 62.300 -0.146 0.000 0.889 135 V CB 1.778 33.513 31.823 -0.145 0.000 0.988 135 V HN 0.163 nan 8.190 nan 0.000 0.440 136 L N 4.320 125.421 121.223 -0.204 0.000 2.417 136 L HA 0.395 4.751 4.340 0.028 0.000 0.268 136 L C -0.426 176.412 176.870 -0.053 0.000 1.158 136 L CA -0.212 54.573 54.840 -0.092 0.000 0.819 136 L CB 0.788 42.846 42.059 -0.001 0.000 1.112 136 L HN 0.444 nan 8.230 nan 0.000 0.458 137 L N 2.716 124.007 121.223 0.114 0.000 2.319 137 L HA 0.448 4.805 4.340 0.028 0.000 0.281 137 L C -0.002 177.058 176.870 0.316 0.000 1.005 137 L CA 0.141 55.090 54.840 0.180 0.000 0.828 137 L CB 1.580 43.694 42.059 0.091 0.000 1.227 137 L HN 0.695 nan 8.230 nan 0.000 0.415 138 S N 3.786 119.761 115.700 0.459 0.000 2.681 138 S HA 0.888 5.375 4.470 0.028 0.000 0.299 138 S C -0.714 174.015 174.600 0.214 0.000 1.113 138 S CA -0.739 57.655 58.200 0.324 0.000 1.013 138 S CB 1.974 65.298 63.200 0.208 0.000 1.076 138 S HN 0.398 nan 8.310 nan 0.000 0.534 139 V N 2.079 122.085 119.914 0.152 0.000 2.483 139 V HA 0.423 4.560 4.120 0.028 0.000 0.297 139 V C -0.593 175.562 176.094 0.102 0.000 1.027 139 V CA -0.649 61.746 62.300 0.159 0.000 0.855 139 V CB 1.321 33.261 31.823 0.194 0.000 0.995 139 V HN 0.889 nan 8.190 nan 0.000 0.424 140 I N 5.983 126.622 120.570 0.115 0.000 2.312 140 I HA 0.297 4.484 4.170 0.028 0.000 0.291 140 I C 1.234 177.412 176.117 0.101 0.000 1.031 140 I CA -0.070 61.260 61.300 0.049 0.000 1.293 140 I CB 1.276 39.314 38.000 0.062 0.000 1.403 140 I HN 0.738 nan 8.210 nan 0.000 0.484 141 I N 1.756 122.328 120.570 0.004 0.000 3.783 141 I HA 0.284 4.470 4.170 0.028 0.000 0.310 141 I C 0.452 176.508 176.117 -0.102 0.000 1.274 141 I CA 0.046 61.330 61.300 -0.027 0.000 1.294 141 I CB 0.026 37.916 38.000 -0.183 0.000 1.051 141 I HN 0.627 nan 8.210 nan 0.000 0.435 142 E N 2.306 122.397 120.200 -0.182 0.000 2.266 142 E HA -0.188 4.178 4.350 0.028 0.000 0.209 142 E C 1.045 177.454 176.600 -0.318 0.000 1.286 142 E CA 0.748 56.930 56.400 -0.364 0.000 0.677 142 E CB -1.505 27.706 29.700 -0.815 0.000 1.173 142 E HN 0.775 nan 8.360 nan 0.000 0.384 143 T N -2.932 111.518 114.554 -0.173 0.000 2.778 143 T HA -0.177 4.189 4.350 0.028 0.000 0.269 143 T C 1.898 176.534 174.700 -0.107 0.000 1.050 143 T CA 1.323 63.356 62.100 -0.111 0.000 1.137 143 T CB -0.301 68.539 68.868 -0.046 0.000 0.860 143 T HN 0.449 nan 8.240 nan 0.000 0.468 144 G N 0.870 109.596 108.800 -0.123 0.000 2.443 144 G HA2 -0.093 3.884 3.960 0.028 0.000 0.219 144 G HA3 -0.093 3.884 3.960 0.028 0.000 0.219 144 G C 1.687 176.529 174.900 -0.098 0.000 1.131 144 G CA 0.381 45.429 45.100 -0.087 0.000 0.775 144 G HN 0.462 nan 8.290 nan 0.000 0.547 145 E N 0.051 120.139 120.200 -0.186 0.000 2.166 145 E HA 0.142 4.508 4.350 0.028 0.000 0.192 145 E C 2.699 179.263 176.600 -0.061 0.000 0.967 145 E CA -0.053 56.265 56.400 -0.137 0.000 0.840 145 E CB -0.150 29.384 29.700 -0.277 0.000 0.795 145 E HN 0.388 nan 8.360 nan 0.000 0.470 146 L N 0.778 121.940 121.223 -0.101 0.000 2.017 146 L HA -0.202 4.155 4.340 0.028 0.000 0.208 146 L C 1.588 178.458 176.870 0.001 0.000 1.073 146 L CA 1.412 56.246 54.840 -0.011 0.000 0.745 146 L CB -0.258 41.784 42.059 -0.028 0.000 0.894 146 L HN 0.110 nan 8.230 nan 0.000 0.432 147 K N -1.906 118.483 120.400 -0.019 0.000 6.211 147 K HA -0.207 4.130 4.320 0.028 0.000 0.464 147 K C 0.036 176.635 176.600 -0.002 0.000 0.365 147 K CA 1.944 58.226 56.287 -0.008 0.000 1.948 147 K CB -1.404 31.097 32.500 0.003 0.000 0.668 147 K HN 0.308 nan 8.250 nan 0.000 0.711 148 D N 1.140 121.542 120.400 0.004 0.000 2.302 148 D HA 0.047 4.703 4.640 0.028 0.000 0.248 148 D C 1.129 177.429 176.300 -0.001 0.000 1.094 148 D CA 0.194 54.197 54.000 0.005 0.000 0.897 148 D CB 1.443 42.251 40.800 0.013 0.000 1.200 148 D HN 0.281 nan 8.370 nan 0.000 0.429 149 E N 2.042 122.240 120.200 -0.004 0.000 2.058 149 E HA -0.245 4.121 4.350 0.028 0.000 0.194 149 E C 1.631 178.227 176.600 -0.008 0.000 0.997 149 E CA 1.312 57.706 56.400 -0.009 0.000 0.801 149 E CB 0.106 29.799 29.700 -0.012 0.000 0.746 149 E HN 0.506 nan 8.360 nan 0.000 0.450 150 A N 0.917 123.737 122.820 -0.001 0.000 1.933 150 A HA -0.137 4.199 4.320 0.028 0.000 0.218 150 A C 2.213 179.800 177.584 0.005 0.000 1.175 150 A CA 1.144 53.182 52.037 0.002 0.000 0.628 150 A CB -0.580 18.424 19.000 0.008 0.000 0.814 150 A HN 0.337 nan 8.150 nan 0.000 0.444 151 L N -0.711 120.518 121.223 0.010 0.000 2.056 151 L HA -0.139 4.218 4.340 0.028 0.000 0.207 151 L C 2.447 179.306 176.870 -0.017 0.000 1.078 151 L CA 1.114 55.963 54.840 0.014 0.000 0.749 151 L CB -0.423 41.656 42.059 0.033 0.000 0.901 151 L HN 0.374 nan 8.230 nan 0.000 0.433 152 I N -0.639 119.916 120.570 -0.025 0.000 2.226 152 I HA -0.288 3.899 4.170 0.028 0.000 0.245 152 I C 2.745 178.833 176.117 -0.049 0.000 1.100 152 I CA 1.209 62.482 61.300 -0.045 0.000 1.374 152 I CB -0.312 37.671 38.000 -0.029 0.000 1.057 152 I HN 0.206 nan 8.210 nan 0.000 0.413 153 R N 0.618 121.100 120.500 -0.029 0.000 2.081 153 R HA -0.212 4.144 4.340 0.028 0.000 0.235 153 R C 2.331 178.617 176.300 -0.023 0.000 1.131 153 R CA 1.370 57.457 56.100 -0.022 0.000 0.960 153 R CB -0.316 29.977 30.300 -0.012 0.000 0.856 153 R HN 0.115 nan 8.270 nan 0.000 0.436 154 K N 0.958 121.347 120.400 -0.019 0.000 2.057 154 K HA -0.019 4.318 4.320 0.028 0.000 0.206 154 K C 1.850 178.420 176.600 -0.050 0.000 1.050 154 K CA 1.612 57.898 56.287 -0.001 0.000 0.935 154 K CB -0.343 32.175 32.500 0.030 0.000 0.715 154 K HN 0.129 nan 8.250 nan 0.000 0.439 155 A N -0.013 122.708 122.820 -0.164 0.000 1.933 155 A HA -0.121 4.215 4.320 0.028 0.000 0.218 155 A C 2.250 179.597 177.584 -0.395 0.000 1.175 155 A CA 2.105 53.835 52.037 -0.511 0.000 0.628 155 A CB -0.830 17.775 19.000 -0.658 0.000 0.814 155 A HN 0.366 nan 8.150 nan 0.000 0.444 156 S N -0.637 114.953 115.700 -0.183 0.000 2.359 156 S HA -0.202 4.284 4.470 0.028 0.000 0.224 156 S C 1.986 176.585 174.600 -0.002 0.000 1.035 156 S CA 1.462 59.621 58.200 -0.069 0.000 1.018 156 S CB -0.316 62.877 63.200 -0.012 0.000 0.876 156 S HN 0.760 nan 8.310 nan 0.000 0.448 157 E N 0.869 121.075 120.200 0.011 0.000 2.051 157 E HA -0.151 4.216 4.350 0.028 0.000 0.192 157 E C 2.017 178.687 176.600 0.117 0.000 0.991 157 E CA 1.164 57.601 56.400 0.060 0.000 0.799 157 E CB -0.207 29.524 29.700 0.052 0.000 0.748 157 E HN 0.485 nan 8.360 nan 0.000 0.449 158 I N 0.735 121.391 120.570 0.143 0.000 2.226 158 I HA -0.252 3.934 4.170 0.028 0.000 0.245 158 I C 2.588 178.888 176.117 0.304 0.000 1.100 158 I CA 0.955 62.434 61.300 0.299 0.000 1.374 158 I CB -0.208 38.042 38.000 0.417 0.000 1.057 158 I HN 0.079 nan 8.210 nan 0.000 0.413 159 S N 0.874 116.698 115.700 0.208 0.000 2.370 159 S HA -0.146 4.341 4.470 0.028 0.000 0.226 159 S C 2.009 176.687 174.600 0.130 0.000 1.033 159 S CA 1.368 59.682 58.200 0.190 0.000 1.011 159 S CB -0.344 62.925 63.200 0.115 0.000 0.852 159 S HN 0.318 nan 8.310 nan 0.000 0.457 160 I N 1.343 121.983 120.570 0.117 0.000 2.179 160 I HA -0.219 3.968 4.170 0.028 0.000 0.242 160 I C 2.349 178.540 176.117 0.123 0.000 1.088 160 I CA 1.265 62.629 61.300 0.107 0.000 1.357 160 I CB -0.262 37.797 38.000 0.098 0.000 1.051 160 I HN 0.198 nan 8.210 nan 0.000 0.409 161 K N 0.699 121.206 120.400 0.179 0.000 2.209 161 K HA -0.099 4.237 4.320 0.028 0.000 0.204 161 K C 1.940 178.706 176.600 0.277 0.000 1.048 161 K CA 1.373 57.816 56.287 0.261 0.000 0.940 161 K CB -0.182 32.529 32.500 0.351 0.000 0.729 161 K HN 0.328 nan 8.250 nan 0.000 0.451 162 A N 0.086 122.955 122.820 0.081 0.000 2.251 162 A HA 0.204 4.540 4.320 0.028 0.000 0.209 162 A C 1.254 178.749 177.584 -0.148 0.000 1.187 162 A CA 0.827 52.660 52.037 -0.340 0.000 0.823 162 A CB 0.003 18.672 19.000 -0.553 0.000 0.846 162 A HN 0.393 nan 8.150 nan 0.000 0.486 163 G N -2.043 106.750 108.800 -0.013 0.000 2.143 163 G HA2 0.200 4.177 3.960 0.028 0.000 0.175 163 G HA3 0.200 4.177 3.960 0.028 0.000 0.175 163 G C 0.330 175.240 174.900 0.016 0.000 1.004 163 G CA -0.013 45.088 45.100 0.002 0.000 0.671 163 G HN 1.474 nan 8.290 nan 0.000 0.512 164 A N 0.267 123.111 122.820 0.040 0.000 2.540 164 A HA 0.463 4.799 4.320 0.028 0.000 0.239 164 A C 1.225 178.823 177.584 0.023 0.000 1.061 164 A CA 1.037 53.111 52.037 0.060 0.000 0.758 164 A CB 0.280 19.337 19.000 0.095 0.000 0.991 164 A HN 0.246 nan 8.150 nan 0.000 0.502 165 D N 0.380 120.773 120.400 -0.011 0.000 2.289 165 D HA 0.063 4.719 4.640 0.028 0.000 0.207 165 D C -0.039 175.982 176.300 -0.466 0.000 0.966 165 D CA 1.427 55.312 54.000 -0.192 0.000 0.868 165 D CB 0.103 40.797 40.800 -0.177 0.000 0.943 165 D HN 0.798 nan 8.370 nan 0.000 0.514 166 H N -1.316 117.837 119.070 0.139 0.000 3.012 166 H HA 0.437 5.010 4.556 0.028 0.000 0.367 166 H C -0.525 174.846 175.328 0.073 0.000 1.211 166 H CA -0.859 55.249 56.048 0.100 0.000 1.139 166 H CB 2.187 31.962 29.762 0.022 0.000 1.838 166 H HN -0.177 nan 8.280 nan 0.000 0.550 167 I N -0.304 120.395 120.570 0.215 0.000 2.530 167 I HA 0.788 4.975 4.170 0.028 0.000 0.297 167 I C -1.099 175.017 176.117 -0.001 0.000 1.011 167 I CA -1.137 60.243 61.300 0.134 0.000 1.107 167 I CB 1.884 39.991 38.000 0.179 0.000 1.285 167 I HN 0.191 nan 8.210 nan 0.000 0.436 168 V N 3.594 123.452 119.914 -0.093 0.000 2.735 168 V HA 0.289 4.426 4.120 0.028 0.000 0.310 168 V C 1.117 177.089 176.094 -0.202 0.000 1.061 168 V CA -0.017 62.099 62.300 -0.308 0.000 0.913 168 V CB 1.899 33.514 31.823 -0.346 0.000 1.005 168 V HN 1.003 nan 8.190 nan 0.000 0.428 169 T N 0.494 114.895 114.554 -0.256 0.000 2.708 169 T HA 0.001 4.368 4.350 0.028 0.000 0.266 169 T C 0.659 175.264 174.700 -0.157 0.000 1.037 169 T CA 1.167 63.196 62.100 -0.118 0.000 1.146 169 T CB -0.007 68.813 68.868 -0.079 0.000 0.865 169 T HN 0.611 nan 8.240 nan 0.000 0.435 170 S N -0.099 115.463 115.700 -0.230 0.000 2.570 170 S HA 0.478 4.965 4.470 0.028 0.000 0.270 170 S C 0.887 175.370 174.600 -0.196 0.000 1.149 170 S CA -0.300 57.785 58.200 -0.193 0.000 0.837 170 S CB 1.862 64.963 63.200 -0.166 0.000 1.124 170 S HN 0.538 nan 8.310 nan 0.000 0.465 171 T N -1.478 113.015 114.554 -0.101 0.000 3.043 171 T HA 0.315 4.682 4.350 0.028 0.000 0.263 171 T C 1.488 176.223 174.700 0.059 0.000 1.094 171 T CA 0.889 63.009 62.100 0.033 0.000 1.127 171 T CB -0.496 68.305 68.868 -0.111 0.000 0.905 171 T HN 1.866 nan 8.240 nan 0.000 0.490 172 G N 1.526 110.319 108.800 -0.012 0.000 2.143 172 G HA2 -0.221 3.756 3.960 0.028 0.000 0.248 172 G HA3 -0.221 3.756 3.960 0.028 0.000 0.248 172 G C 0.715 175.662 174.900 0.078 0.000 0.991 172 G CA 0.359 45.491 45.100 0.054 0.000 0.689 172 G HN 0.511 nan 8.290 nan 0.000 0.522 173 K N -0.630 119.784 120.400 0.024 0.000 2.438 173 K HA 0.375 4.711 4.320 0.028 0.000 0.206 173 K C 1.018 177.618 176.600 0.000 0.000 1.081 173 K CA 0.894 57.191 56.287 0.017 0.000 1.053 173 K CB 1.217 33.685 32.500 -0.053 0.000 0.908 173 K HN 0.883 nan 8.250 nan 0.000 0.556 174 V N -3.422 116.484 119.914 -0.013 0.000 3.204 174 V HA 0.656 4.793 4.120 0.028 0.000 0.316 174 V C 1.373 177.466 176.094 -0.002 0.000 1.160 174 V CA -0.436 61.859 62.300 -0.008 0.000 1.044 174 V CB 1.300 33.105 31.823 -0.030 0.000 1.136 174 V HN -0.079 nan 8.190 nan 0.000 0.455 175 A N 0.272 123.094 122.820 0.003 0.000 1.933 175 A HA 0.191 4.527 4.320 0.028 0.000 0.218 175 A C 0.995 178.582 177.584 0.004 0.000 1.175 175 A CA 1.723 53.765 52.037 0.009 0.000 0.628 175 A CB -0.506 18.501 19.000 0.012 0.000 0.814 175 A HN 0.978 nan 8.150 nan 0.000 0.444 176 V N -0.895 119.014 119.914 -0.009 0.000 2.459 176 V HA 0.615 4.752 4.120 0.028 0.000 0.295 176 V C 0.868 176.948 176.094 -0.023 0.000 1.029 176 V CA -0.218 62.077 62.300 -0.008 0.000 0.874 176 V CB 1.095 32.913 31.823 -0.008 0.000 0.985 176 V HN 0.454 nan 8.190 nan 0.000 0.438 177 G N 2.433 111.227 108.800 -0.009 0.000 3.019 177 G HA2 0.673 4.650 3.960 0.028 0.000 0.152 177 G HA3 0.673 4.650 3.960 0.028 0.000 0.152 177 G C 0.128 175.019 174.900 -0.014 0.000 1.320 177 G CA -0.126 44.956 45.100 -0.030 0.000 1.013 177 G HN 1.023 nan 8.290 nan 0.000 0.593 178 A N -0.335 122.468 122.820 -0.028 0.000 2.498 178 A HA 0.545 4.881 4.320 0.028 0.000 0.239 178 A C 0.692 178.376 177.584 0.167 0.000 1.068 178 A CA 0.984 53.027 52.037 0.009 0.000 0.766 178 A CB -0.374 18.518 19.000 -0.181 0.000 1.003 178 A HN 1.516 nan 8.150 nan 0.000 0.497 179 T N -0.631 114.063 114.554 0.233 0.000 2.906 179 T HA 0.628 4.995 4.350 0.028 0.000 0.295 179 T C -2.522 172.384 174.700 0.344 0.000 1.075 179 T CA -1.636 60.619 62.100 0.259 0.000 1.005 179 T CB 1.819 70.758 68.868 0.119 0.000 1.136 179 T HN 0.189 nan 8.240 nan 0.000 0.498 180 P HA -0.055 nan 4.420 nan 0.000 0.216 180 P C 1.358 178.698 177.300 0.066 0.000 1.150 180 P CA 0.977 64.106 63.100 0.047 0.000 0.837 180 P CB 0.207 31.830 31.700 -0.127 0.000 0.786 181 E N -0.025 120.202 120.200 0.044 0.000 2.051 181 E HA -0.170 4.196 4.350 0.028 0.000 0.192 181 E C 1.960 178.575 176.600 0.026 0.000 0.991 181 E CA 1.918 58.328 56.400 0.016 0.000 0.799 181 E CB -0.319 29.385 29.700 0.007 0.000 0.748 181 E HN 0.221 nan 8.360 nan 0.000 0.449 182 S N 0.099 115.837 115.700 0.064 0.000 2.428 182 S HA 0.021 4.507 4.470 0.028 0.000 0.230 182 S C 2.140 176.778 174.600 0.063 0.000 1.014 182 S CA 0.687 58.920 58.200 0.054 0.000 0.957 182 S CB -0.027 63.209 63.200 0.060 0.000 0.784 182 S HN 0.380 nan 8.310 nan 0.000 0.499 183 A N 2.574 125.476 122.820 0.138 0.000 1.877 183 A HA -0.018 4.319 4.320 0.028 0.000 0.216 183 A C 2.335 179.769 177.584 -0.250 0.000 1.186 183 A CA 1.461 53.505 52.037 0.011 0.000 0.620 183 A CB -0.772 18.464 19.000 0.392 0.000 0.822 183 A HN 0.572 nan 8.150 nan 0.000 0.443 184 R N -0.288 120.150 120.500 -0.102 0.000 2.081 184 R HA -0.086 4.270 4.340 0.028 0.000 0.235 184 R C 1.928 178.135 176.300 -0.155 0.000 1.131 184 R CA 1.750 57.762 56.100 -0.147 0.000 0.960 184 R CB -0.414 29.827 30.300 -0.099 0.000 0.856 184 R HN 0.544 nan 8.270 nan 0.000 0.436 185 I N 0.444 120.953 120.570 -0.102 0.000 2.226 185 I HA -0.322 3.864 4.170 0.028 0.000 0.245 185 I C 2.435 178.497 176.117 -0.091 0.000 1.100 185 I CA 1.465 62.717 61.300 -0.081 0.000 1.374 185 I CB -0.142 37.831 38.000 -0.045 0.000 1.057 185 I HN 0.281 nan 8.210 nan 0.000 0.413 186 M N -0.631 118.900 119.600 -0.115 0.000 2.132 186 M HA -0.208 4.288 4.480 0.028 0.000 0.263 186 M C 2.413 178.643 176.300 -0.116 0.000 1.065 186 M CA 1.830 57.082 55.300 -0.081 0.000 1.122 186 M CB -0.279 32.332 32.600 0.018 0.000 1.365 186 M HN 0.219 nan 8.290 nan 0.000 0.411 187 M N -0.436 118.995 119.600 -0.282 0.000 2.229 187 M HA -0.178 4.319 4.480 0.028 0.000 0.264 187 M C 1.748 178.000 176.300 -0.081 0.000 1.063 187 M CA 1.514 56.730 55.300 -0.141 0.000 1.114 187 M CB -0.387 32.072 32.600 -0.235 0.000 1.387 187 M HN 0.255 nan 8.290 nan 0.000 0.420 188 E N -0.318 119.797 120.200 -0.141 0.000 2.153 188 E HA -0.157 4.210 4.350 0.028 0.000 0.194 188 E C 1.984 178.557 176.600 -0.044 0.000 0.988 188 E CA 1.158 57.484 56.400 -0.123 0.000 0.811 188 E CB -0.014 29.616 29.700 -0.116 0.000 0.746 188 E HN 0.303 nan 8.360 nan 0.000 0.466 189 V N 1.322 121.226 119.914 -0.016 0.000 2.358 189 V HA -0.254 3.882 4.120 0.028 0.000 0.246 189 V C 2.210 178.339 176.094 0.057 0.000 1.047 189 V CA 1.441 63.751 62.300 0.017 0.000 1.035 189 V CB -0.368 31.467 31.823 0.021 0.000 0.658 189 V HN 0.278 nan 8.190 nan 0.000 0.452 190 I N -0.142 120.487 120.570 0.099 0.000 2.151 190 I HA -0.311 3.876 4.170 0.028 0.000 0.243 190 I C 2.774 178.978 176.117 0.145 0.000 1.080 190 I CA 2.027 63.407 61.300 0.133 0.000 1.339 190 I CB -0.460 37.642 38.000 0.169 0.000 1.039 190 I HN 0.261 nan 8.210 nan 0.000 0.409 191 R N 0.956 121.583 120.500 0.211 0.000 2.073 191 R HA -0.203 4.154 4.340 0.028 0.000 0.234 191 R C 1.819 178.155 176.300 0.059 0.000 1.134 191 R CA 2.157 58.354 56.100 0.161 0.000 0.952 191 R CB -0.222 30.047 30.300 -0.051 0.000 0.850 191 R HN 0.285 nan 8.270 nan 0.000 0.433 192 D N 0.203 120.618 120.400 0.025 0.000 2.178 192 D HA -0.128 4.529 4.640 0.028 0.000 0.202 192 D C 1.755 178.069 176.300 0.024 0.000 0.974 192 D CA 1.265 55.271 54.000 0.010 0.000 0.841 192 D CB -0.020 40.779 40.800 -0.003 0.000 0.953 192 D HN 0.353 nan 8.370 nan 0.000 0.478 193 M N -0.896 118.728 119.600 0.040 0.000 2.556 193 M HA 0.133 4.629 4.480 0.028 0.000 0.245 193 M C 1.029 177.357 176.300 0.046 0.000 1.128 193 M CA 0.494 55.821 55.300 0.044 0.000 1.069 193 M CB 0.573 33.206 32.600 0.055 0.000 1.469 193 M HN 0.058 nan 8.290 nan 0.000 0.494 194 G N 1.349 110.179 108.800 0.049 0.000 2.176 194 G HA2 -0.210 3.766 3.960 0.028 0.000 0.252 194 G HA3 -0.210 3.766 3.960 0.028 0.000 0.252 194 G C 0.397 175.325 174.900 0.046 0.000 1.024 194 G CA 0.368 45.496 45.100 0.047 0.000 0.755 194 G HN 0.567 nan 8.290 nan 0.000 0.507 195 V N -1.791 118.153 119.914 0.050 0.000 3.177 195 V HA 0.442 4.578 4.120 0.028 0.000 0.342 195 V C 1.751 177.875 176.094 0.050 0.000 1.379 195 V CA 1.039 63.371 62.300 0.054 0.000 1.191 195 V CB 0.159 32.021 31.823 0.066 0.000 1.167 195 V HN 0.632 nan 8.190 nan 0.000 0.471 196 E N 1.192 121.386 120.200 -0.009 0.000 2.265 196 E HA -0.230 4.136 4.350 0.028 0.000 0.196 196 E C 1.674 178.388 176.600 0.190 0.000 0.996 196 E CA 1.254 57.607 56.400 -0.078 0.000 0.832 196 E CB -0.275 29.110 29.700 -0.525 0.000 0.756 196 E HN 0.657 nan 8.360 nan 0.000 0.491 197 K N 0.446 120.915 120.400 0.114 0.000 2.365 197 K HA -0.036 4.301 4.320 0.028 0.000 0.199 197 K C 1.546 178.197 176.600 0.085 0.000 1.045 197 K CA 1.587 57.943 56.287 0.114 0.000 0.962 197 K CB 0.188 32.735 32.500 0.078 0.000 0.759 197 K HN 0.348 nan 8.250 nan 0.000 0.469 198 T N -3.647 110.954 114.554 0.079 0.000 3.058 198 T HA 0.214 4.580 4.350 0.028 0.000 0.278 198 T C 0.108 174.822 174.700 0.023 0.000 0.974 198 T CA -0.473 61.652 62.100 0.041 0.000 0.893 198 T CB 0.556 69.445 68.868 0.034 0.000 1.138 198 T HN -0.212 nan 8.240 nan 0.000 0.529 199 V N 1.450 121.412 119.914 0.081 0.000 2.569 199 V HA 0.791 4.928 4.120 0.028 0.000 0.301 199 V C 0.589 176.829 176.094 0.245 0.000 1.044 199 V CA -0.753 61.603 62.300 0.093 0.000 0.874 199 V CB 1.389 33.285 31.823 0.121 0.000 1.002 199 V HN 0.525 nan 8.190 nan 0.000 0.424 200 G N 2.500 111.473 108.800 0.289 0.000 2.557 200 G HA2 0.745 4.722 3.960 0.028 0.000 0.302 200 G HA3 0.745 4.722 3.960 0.028 0.000 0.302 200 G C -1.569 173.641 174.900 0.518 0.000 1.311 200 G CA -0.462 44.910 45.100 0.454 0.000 1.030 200 G HN 0.529 nan 8.290 nan 0.000 0.509 201 F N -0.672 119.402 119.950 0.207 0.000 2.578 201 F HA 0.707 5.250 4.527 0.027 0.000 0.311 201 F C -1.103 174.614 175.800 -0.138 0.000 1.094 201 F CA -1.418 56.661 58.000 0.132 0.000 0.923 201 F CB 1.833 41.042 39.000 0.349 0.000 1.230 201 F HN 0.265 nan 8.300 nan 0.000 0.450 202 I N 7.196 126.948 120.570 -1.363 0.000 2.468 202 I HA 0.321 4.508 4.170 0.028 0.000 0.284 202 I C -2.621 172.619 176.117 -1.462 0.000 1.038 202 I CA -1.939 58.619 61.300 -1.236 0.000 1.083 202 I CB 2.190 39.677 38.000 -0.856 0.000 1.223 202 I HN 0.326 nan 8.210 nan 0.000 0.443 203 P HA 0.336 nan 4.420 nan 0.000 0.282 203 P C -0.882 176.050 177.300 -0.612 0.000 1.274 203 P CA -0.034 62.590 63.100 -0.793 0.000 0.770 203 P CB 1.516 32.669 31.700 -0.912 0.000 0.867 204 A N 2.772 125.277 122.820 -0.526 0.000 2.454 204 A HA 0.870 5.207 4.320 0.028 0.000 0.302 204 A C 0.051 177.471 177.584 -0.272 0.000 1.079 204 A CA -0.469 51.286 52.037 -0.471 0.000 0.731 204 A CB 1.283 19.650 19.000 -1.055 0.000 1.299 204 A HN 0.773 nan 8.150 nan 0.000 0.413 205 G N -0.251 108.497 108.800 -0.087 0.000 3.383 205 G HA2 0.482 4.459 3.960 0.028 0.000 0.685 205 G HA3 0.482 4.459 3.960 0.028 0.000 0.685 205 G C 1.163 176.071 174.900 0.014 0.000 1.104 205 G CA 0.725 45.810 45.100 -0.025 0.000 0.957 205 G HN 2.841 nan 8.290 nan 0.000 0.461 206 G N -0.818 108.013 108.800 0.052 0.000 2.143 206 G HA2 0.012 3.989 3.960 0.028 0.000 0.249 206 G HA3 0.012 3.989 3.960 0.028 0.000 0.249 206 G C 0.549 175.492 174.900 0.072 0.000 0.981 206 G CA 0.598 45.731 45.100 0.056 0.000 0.665 206 G HN 1.964 nan 8.290 nan 0.000 0.528 207 V N 1.016 120.972 119.914 0.071 0.000 2.389 207 V HA 0.447 4.583 4.120 0.028 0.000 0.264 207 V C 1.327 177.461 176.094 0.066 0.000 1.049 207 V CA 0.141 62.498 62.300 0.095 0.000 0.932 207 V CB 1.026 32.893 31.823 0.073 0.000 1.011 207 V HN 0.414 nan 8.190 nan 0.000 0.475 208 R N 2.020 122.560 120.500 0.067 0.000 2.517 208 R HA 0.170 4.527 4.340 0.028 0.000 0.265 208 R C 0.583 176.905 176.300 0.036 0.000 0.921 208 R CA 0.289 56.412 56.100 0.039 0.000 1.054 208 R CB 1.202 31.522 30.300 0.033 0.000 1.340 208 R HN 0.756 nan 8.270 nan 0.000 0.551 209 T N -3.644 110.942 114.554 0.052 0.000 2.916 209 T HA 0.559 4.925 4.350 0.028 0.000 0.292 209 T C 1.036 175.767 174.700 0.052 0.000 1.055 209 T CA -0.363 61.763 62.100 0.043 0.000 1.009 209 T CB 2.347 71.237 68.868 0.036 0.000 1.118 209 T HN -0.036 nan 8.240 nan 0.000 0.497 210 A N 0.826 123.670 122.820 0.040 0.000 1.940 210 A HA -0.043 4.294 4.320 0.028 0.000 0.219 210 A C 2.006 179.617 177.584 0.046 0.000 1.176 210 A CA 1.828 53.892 52.037 0.044 0.000 0.631 210 A CB -1.035 17.985 19.000 0.034 0.000 0.814 210 A HN 0.925 nan 8.150 nan 0.000 0.446 211 E N 0.478 120.699 120.200 0.034 0.000 2.072 211 E HA -0.132 4.234 4.350 0.028 0.000 0.191 211 E C 1.558 178.171 176.600 0.022 0.000 0.985 211 E CA 1.314 57.726 56.400 0.020 0.000 0.801 211 E CB -0.195 29.510 29.700 0.009 0.000 0.750 211 E HN 0.576 nan 8.360 nan 0.000 0.452 212 D N 0.362 120.792 120.400 0.050 0.000 2.097 212 D HA -0.158 4.499 4.640 0.028 0.000 0.195 212 D C 1.910 178.309 176.300 0.165 0.000 0.989 212 D CA 1.565 55.615 54.000 0.084 0.000 0.827 212 D CB -0.500 40.399 40.800 0.165 0.000 0.966 212 D HN 0.206 nan 8.370 nan 0.000 0.456 213 A N 0.917 123.850 122.820 0.188 0.000 1.917 213 A HA -0.284 4.053 4.320 0.028 0.000 0.219 213 A C 2.154 179.852 177.584 0.190 0.000 1.182 213 A CA 2.120 54.299 52.037 0.237 0.000 0.633 213 A CB -0.862 18.230 19.000 0.153 0.000 0.819 213 A HN 0.305 nan 8.150 nan 0.000 0.448 214 Q N -0.320 119.535 119.800 0.091 0.000 2.170 214 Q HA -0.206 4.151 4.340 0.028 0.000 0.203 214 Q C 1.913 177.915 176.000 0.004 0.000 0.976 214 Q CA 1.812 57.643 55.803 0.047 0.000 0.858 214 Q CB -0.116 28.634 28.738 0.020 0.000 0.907 214 Q HN 0.712 nan 8.270 nan 0.000 0.433 215 K N -0.579 119.785 120.400 -0.061 0.000 2.057 215 K HA -0.166 4.171 4.320 0.028 0.000 0.207 215 K C 1.901 178.386 176.600 -0.192 0.000 1.049 215 K CA 1.556 57.735 56.287 -0.180 0.000 0.931 215 K CB -0.167 32.126 32.500 -0.346 0.000 0.714 215 K HN 0.265 nan 8.250 nan 0.000 0.440 216 Y N 1.243 121.603 120.300 0.099 0.000 2.181 216 Y HA -0.158 4.408 4.550 0.027 0.000 0.288 216 Y C 2.067 177.974 175.900 0.011 0.000 1.146 216 Y CA 0.982 59.188 58.100 0.177 0.000 1.164 216 Y CB -0.484 38.196 38.460 0.367 0.000 0.982 216 Y HN -0.041 nan 8.280 nan 0.000 0.515 217 L N -0.868 120.416 121.223 0.102 0.000 2.083 217 L HA -0.229 4.127 4.340 0.028 0.000 0.209 217 L C 2.662 179.481 176.870 -0.085 0.000 1.083 217 L CA 1.085 55.862 54.840 -0.104 0.000 0.752 217 L CB -0.887 41.184 42.059 0.019 0.000 0.899 217 L HN 0.229 nan 8.230 nan 0.000 0.433 218 A N 0.331 123.126 122.820 -0.042 0.000 1.933 218 A HA -0.173 4.164 4.320 0.028 0.000 0.218 218 A C 2.205 179.750 177.584 -0.065 0.000 1.175 218 A CA 1.513 53.521 52.037 -0.050 0.000 0.628 218 A CB -0.602 18.366 19.000 -0.054 0.000 0.814 218 A HN 0.369 nan 8.150 nan 0.000 0.444 219 I N -0.405 120.127 120.570 -0.064 0.000 2.202 219 I HA -0.232 3.954 4.170 0.028 0.000 0.242 219 I C 2.979 179.039 176.117 -0.094 0.000 1.091 219 I CA 0.954 62.207 61.300 -0.078 0.000 1.368 219 I CB -0.382 37.594 38.000 -0.041 0.000 1.058 219 I HN 0.338 nan 8.210 nan 0.000 0.410 220 A N 0.620 123.404 122.820 -0.060 0.000 1.883 220 A HA -0.262 4.075 4.320 0.028 0.000 0.217 220 A C 1.950 179.577 177.584 0.072 0.000 1.186 220 A CA 2.257 54.331 52.037 0.062 0.000 0.624 220 A CB -0.652 18.370 19.000 0.037 0.000 0.822 220 A HN 0.340 nan 8.150 nan 0.000 0.444 221 D N -0.875 119.537 120.400 0.020 0.000 2.144 221 D HA -0.127 4.529 4.640 0.028 0.000 0.200 221 D C 1.925 178.209 176.300 -0.027 0.000 0.978 221 D CA 1.309 55.331 54.000 0.035 0.000 0.833 221 D CB -0.260 40.547 40.800 0.012 0.000 0.961 221 D HN 0.733 nan 8.370 nan 0.000 0.470 222 E N 0.223 120.373 120.200 -0.083 0.000 2.047 222 E HA -0.114 4.252 4.350 0.028 0.000 0.191 222 E C 2.110 178.582 176.600 -0.213 0.000 0.987 222 E CA 0.573 56.899 56.400 -0.124 0.000 0.799 222 E CB -0.000 29.625 29.700 -0.125 0.000 0.752 222 E HN 0.234 nan 8.360 nan 0.000 0.449 223 L N -0.823 120.192 121.223 -0.347 0.000 2.179 223 L HA -0.025 4.331 4.340 0.028 0.000 0.208 223 L C 1.508 177.894 176.870 -0.805 0.000 1.096 223 L CA 0.685 55.125 54.840 -0.668 0.000 0.779 223 L CB 0.017 41.478 42.059 -0.997 0.000 0.922 223 L HN 0.143 nan 8.230 nan 0.000 0.443 224 F N -1.130 118.669 119.950 -0.252 0.000 2.834 224 F HA 0.468 5.011 4.527 0.026 0.000 0.332 224 F C 1.114 176.879 175.800 -0.058 0.000 1.056 224 F CA 0.069 57.896 58.000 -0.288 0.000 1.178 224 F CB 0.319 38.864 39.000 -0.758 0.000 1.037 224 F HN -0.001 nan 8.300 nan 0.000 0.580 225 G N 0.628 109.519 108.800 0.152 0.000 2.663 225 G HA2 0.168 4.144 3.960 0.028 0.000 0.686 225 G HA3 0.168 4.144 3.960 0.028 0.000 0.686 225 G C 0.592 175.612 174.900 0.199 0.000 1.288 225 G CA -0.426 44.758 45.100 0.140 0.000 0.836 225 G HN 0.454 nan 8.290 nan 0.000 0.584 226 A N -0.651 122.247 122.820 0.130 0.000 2.014 226 A HA 0.154 4.491 4.320 0.028 0.000 0.218 226 A C 1.952 179.608 177.584 0.120 0.000 1.163 226 A CA 2.330 54.435 52.037 0.113 0.000 0.652 226 A CB -0.281 18.758 19.000 0.065 0.000 0.808 226 A HN 0.689 nan 8.150 nan 0.000 0.449 227 D N -1.249 119.229 120.400 0.129 0.000 2.144 227 D HA -0.158 4.498 4.640 0.028 0.000 0.200 227 D C 1.528 177.907 176.300 0.132 0.000 0.978 227 D CA 1.005 55.069 54.000 0.107 0.000 0.833 227 D CB -0.410 40.448 40.800 0.097 0.000 0.961 227 D HN 0.736 nan 8.370 nan 0.000 0.470 228 W N 2.051 123.368 121.300 0.029 0.000 2.335 228 W HA -0.184 4.490 4.660 0.025 0.000 0.311 228 W C 2.439 178.960 176.519 0.004 0.000 1.213 228 W CA 2.527 59.877 57.345 0.007 0.000 1.274 228 W CB -0.290 29.185 29.460 0.025 0.000 1.148 228 W HN -0.036 nan 8.180 nan 0.000 0.498 229 A N 0.077 123.054 122.820 0.260 0.000 1.902 229 A HA -0.234 4.103 4.320 0.028 0.000 0.217 229 A C 1.610 179.117 177.584 -0.129 0.000 1.181 229 A CA 2.112 54.192 52.037 0.071 0.000 0.623 229 A CB -1.062 18.030 19.000 0.153 0.000 0.818 229 A HN 0.309 nan 8.150 nan 0.000 0.443 230 D N -0.291 120.067 120.400 -0.070 0.000 2.350 230 D HA 0.075 4.732 4.640 0.028 0.000 0.216 230 D C 1.832 178.035 176.300 -0.163 0.000 0.968 230 D CA 1.141 55.087 54.000 -0.091 0.000 0.894 230 D CB -0.058 40.727 40.800 -0.025 0.000 0.909 230 D HN 0.486 nan 8.370 nan 0.000 0.520 231 A N 0.595 123.261 122.820 -0.256 0.000 1.942 231 A HA 0.062 4.398 4.320 0.028 0.000 0.209 231 A C 1.602 178.923 177.584 -0.439 0.000 1.214 231 A CA 0.408 52.282 52.037 -0.271 0.000 0.686 231 A CB 0.265 19.120 19.000 -0.241 0.000 0.871 231 A HN 0.262 nan 8.150 nan 0.000 0.460 232 R N -1.409 118.637 120.500 -0.756 0.000 2.508 232 R HA 0.168 4.524 4.340 0.028 0.000 0.420 232 R C -0.448 175.265 176.300 -0.977 0.000 0.866 232 R CA -0.397 55.193 56.100 -0.850 0.000 1.103 232 R CB -0.658 29.354 30.300 -0.480 0.000 1.657 232 R HN 0.377 nan 8.270 nan 0.000 0.562 233 H N 1.223 119.725 119.070 -0.947 0.000 2.685 233 H HA 0.233 4.806 4.556 0.029 0.000 0.286 233 H C -1.243 173.737 175.328 -0.580 0.000 1.102 233 H CA -0.434 55.307 56.048 -0.513 0.000 1.254 233 H CB 0.264 29.977 29.762 -0.082 0.000 1.397 233 H HN 0.111 nan 8.280 nan 0.000 0.473 234 Y N 2.315 122.263 120.300 -0.586 0.000 2.320 234 Y HA 0.387 4.952 4.550 0.025 0.000 0.334 234 Y C 0.630 176.183 175.900 -0.578 0.000 1.055 234 Y CA -0.561 57.194 58.100 -0.576 0.000 1.143 234 Y CB 1.224 39.132 38.460 -0.920 0.000 1.193 234 Y HN 0.634 nan 8.280 nan 0.000 0.477 235 A N 3.907 126.623 122.820 -0.174 0.000 2.351 235 A HA 0.588 4.924 4.320 0.028 0.000 0.257 235 A C -1.356 176.163 177.584 -0.108 0.000 1.087 235 A CA -0.190 51.776 52.037 -0.118 0.000 0.798 235 A CB 0.155 19.151 19.000 -0.007 0.000 1.033 235 A HN 0.660 nan 8.150 nan 0.000 0.488 236 F N 0.810 120.597 119.950 -0.273 0.000 2.573 236 F HA 0.641 5.175 4.527 0.012 0.000 0.316 236 F C 0.110 175.792 175.800 -0.196 0.000 1.148 236 F CA 0.552 58.385 58.000 -0.278 0.000 0.940 236 F CB 1.667 40.408 39.000 -0.432 0.000 1.214 236 F HN 1.091 nan 8.300 nan 0.000 0.448 237 G N 2.470 110.854 108.800 -0.694 0.000 2.342 237 G HA2 0.599 4.575 3.960 0.028 0.000 0.297 237 G HA3 0.599 4.575 3.960 0.028 0.000 0.297 237 G C -1.820 172.810 174.900 -0.450 0.000 1.313 237 G CA -0.247 44.592 45.100 -0.434 0.000 0.830 237 G HN 1.013 nan 8.290 nan 0.000 0.506 238 A N -0.428 122.249 122.820 -0.238 0.000 2.250 238 A HA 0.704 5.041 4.320 0.028 0.000 0.283 238 A C 1.829 179.336 177.584 -0.129 0.000 1.206 238 A CA 0.883 52.816 52.037 -0.173 0.000 0.840 238 A CB 0.106 19.051 19.000 -0.092 0.000 1.220 238 A HN 1.279 nan 8.150 nan 0.000 0.505 239 S N -0.115 115.526 115.700 -0.098 0.000 2.400 239 S HA -0.179 4.308 4.470 0.028 0.000 0.232 239 S C 2.175 176.746 174.600 -0.049 0.000 1.025 239 S CA 1.863 60.020 58.200 -0.072 0.000 0.993 239 S CB -0.491 62.674 63.200 -0.059 0.000 0.808 239 S HN 0.964 nan 8.310 nan 0.000 0.478 240 S N 1.797 117.473 115.700 -0.040 0.000 2.402 240 S HA -0.031 4.456 4.470 0.028 0.000 0.229 240 S C 1.789 176.378 174.600 -0.019 0.000 1.021 240 S CA 0.843 59.030 58.200 -0.021 0.000 0.974 240 S CB -0.556 62.636 63.200 -0.012 0.000 0.800 240 S HN 0.363 nan 8.310 nan 0.000 0.484 241 L N 1.157 122.361 121.223 -0.032 0.000 2.027 241 L HA 0.159 4.516 4.340 0.028 0.000 0.206 241 L C 2.236 179.093 176.870 -0.022 0.000 1.074 241 L CA 1.455 56.282 54.840 -0.023 0.000 0.745 241 L CB -1.028 41.007 42.059 -0.040 0.000 0.898 241 L HN 0.359 nan 8.230 nan 0.000 0.433 242 L N 0.214 121.413 121.223 -0.040 0.000 2.042 242 L HA -0.094 4.263 4.340 0.028 0.000 0.210 242 L C 2.513 179.376 176.870 -0.011 0.000 1.076 242 L CA 2.115 56.937 54.840 -0.030 0.000 0.749 242 L CB -1.267 40.765 42.059 -0.045 0.000 0.893 242 L HN 0.323 nan 8.230 nan 0.000 0.432 243 A N -1.746 121.068 122.820 -0.011 0.000 1.933 243 A HA -0.230 4.107 4.320 0.028 0.000 0.218 243 A C 2.536 180.129 177.584 0.014 0.000 1.175 243 A CA 1.934 53.973 52.037 0.003 0.000 0.628 243 A CB -1.078 17.923 19.000 0.001 0.000 0.814 243 A HN 0.533 nan 8.150 nan 0.000 0.444 244 S N -0.539 115.167 115.700 0.011 0.000 2.368 244 S HA -0.085 4.402 4.470 0.028 0.000 0.224 244 S C 1.932 176.547 174.600 0.025 0.000 1.029 244 S CA 1.366 59.577 58.200 0.018 0.000 0.988 244 S CB -0.488 62.723 63.200 0.018 0.000 0.838 244 S HN 0.495 nan 8.310 nan 0.000 0.462 245 L N 0.924 122.161 121.223 0.023 0.000 2.046 245 L HA -0.099 4.257 4.340 0.028 0.000 0.208 245 L C 2.441 179.336 176.870 0.041 0.000 1.077 245 L CA 1.163 56.021 54.840 0.030 0.000 0.747 245 L CB -0.558 41.514 42.059 0.023 0.000 0.896 245 L HN 0.333 nan 8.230 nan 0.000 0.432 246 L N -0.130 121.117 121.223 0.041 0.000 2.083 246 L HA -0.228 4.128 4.340 0.028 0.000 0.209 246 L C 2.698 179.625 176.870 0.094 0.000 1.083 246 L CA 1.316 56.201 54.840 0.075 0.000 0.752 246 L CB -0.445 41.650 42.059 0.060 0.000 0.899 246 L HN 0.264 nan 8.230 nan 0.000 0.433 247 K N 0.592 121.026 120.400 0.057 0.000 2.097 247 K HA -0.153 4.183 4.320 0.028 0.000 0.205 247 K C 2.094 178.713 176.600 0.032 0.000 1.050 247 K CA 1.239 57.551 56.287 0.041 0.000 0.938 247 K CB -0.104 32.411 32.500 0.026 0.000 0.718 247 K HN 0.230 nan 8.250 nan 0.000 0.442 248 A N 0.937 123.778 122.820 0.034 0.000 2.070 248 A HA -0.068 4.269 4.320 0.028 0.000 0.220 248 A C 1.837 179.441 177.584 0.034 0.000 1.159 248 A CA 1.081 53.135 52.037 0.028 0.000 0.656 248 A CB -0.399 18.618 19.000 0.029 0.000 0.800 248 A HN 0.363 nan 8.150 nan 0.000 0.453 249 L N -1.454 119.806 121.223 0.061 0.000 2.592 249 L HA 0.224 4.580 4.340 0.028 0.000 0.227 249 L C 1.533 178.428 176.870 0.041 0.000 1.127 249 L CA 0.470 55.363 54.840 0.089 0.000 0.884 249 L CB -0.079 42.075 42.059 0.158 0.000 1.065 249 L HN 0.549 nan 8.230 nan 0.000 0.457 250 G N -0.025 108.763 108.800 -0.020 0.000 2.137 250 G HA2 -0.274 3.702 3.960 0.028 0.000 0.237 250 G HA3 -0.274 3.702 3.960 0.028 0.000 0.237 250 G C -0.178 174.548 174.900 -0.291 0.000 1.002 250 G CA -0.162 44.855 45.100 -0.139 0.000 0.702 250 G HN 0.517 nan 8.290 nan 0.000 0.515 251 H N -0.574 118.496 119.070 0.000 0.000 2.547 251 H HA 0.590 5.162 4.556 0.027 0.000 0.342 251 H C 0.738 176.065 175.328 -0.001 0.000 1.048 251 H CA 0.651 56.698 56.048 -0.001 0.000 1.204 251 H CB 1.642 31.404 29.762 -0.001 0.000 1.493 251 H HN 1.343 nan 8.280 nan 0.000 0.511 252 G N 0.000 108.855 108.800 0.092 0.000 5.446 252 G HA2 0.000 3.977 3.960 0.028 0.000 0.244 252 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 252 G CA 0.000 45.134 45.100 0.056 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925