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 3iio_1_C DATA FIRST_RESID 3 DATA SEQUENCE AKRIDAALIV KDGRVVKGSN FENLRDSGDP VELGKFYSEI GIDELSFWDI DATA SEQUENCE TASVEKRKTM LELVEKVAEQ IDIPFTVGGG IHDFETASEL ILRGADKVEI DATA SEQUENCE NTAAVENPSL ITQIAQTFGS QAVVVYIAAK RVDGEFMVFT YSGEKNTGIL DATA SEQUENCE LRDWVVEVEK RGAGEIVLGS IDRLGTKSGY DTEMIRFVRP LTTLPIIAHR DATA SEQUENCE GAGKMEHFLE AFLAGADAAK ADSVFHFREI DVRELKEYLK KHGVNVRL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.503 177.584 -0.134 0.000 1.274 3 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 3 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 4 K N 1.381 121.633 120.400 -0.247 0.000 2.202 4 K HA 0.457 4.776 4.320 -0.001 0.000 0.264 4 K C -0.044 176.432 176.600 -0.207 0.000 1.010 4 K CA -0.132 55.923 56.287 -0.386 0.000 0.940 4 K CB 1.117 32.975 32.500 -1.071 0.000 0.983 4 K HN 0.708 nan 8.250 nan 0.000 0.475 5 R N 1.844 122.337 120.500 -0.012 0.000 2.534 5 R HA 0.396 4.736 4.340 -0.001 0.000 0.301 5 R C -0.661 175.789 176.300 0.250 0.000 0.961 5 R CA -0.705 55.450 56.100 0.091 0.000 0.871 5 R CB 0.968 31.316 30.300 0.081 0.000 1.170 5 R HN 0.410 nan 8.270 nan 0.000 0.446 6 I N 3.546 124.221 120.570 0.174 0.000 2.339 6 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 6 I C -0.603 175.575 176.117 0.101 0.000 0.994 6 I CA -0.649 60.781 61.300 0.216 0.000 1.191 6 I CB 1.397 39.457 38.000 0.100 0.000 1.343 6 I HN 0.482 nan 8.210 nan 0.000 0.458 7 D N 5.145 125.640 120.400 0.159 0.000 2.193 7 D HA 0.563 5.203 4.640 -0.001 0.000 0.244 7 D C 0.035 176.393 176.300 0.097 0.000 1.064 7 D CA -0.204 53.844 54.000 0.079 0.000 0.845 7 D CB 2.185 43.032 40.800 0.078 0.000 1.148 7 D HN 0.578 nan 8.370 nan 0.000 0.464 8 A N 1.355 124.129 122.820 -0.076 0.000 2.274 8 A HA 0.678 4.998 4.320 -0.001 0.000 0.309 8 A C -0.154 177.406 177.584 -0.040 0.000 1.226 8 A CA -0.644 51.333 52.037 -0.100 0.000 0.853 8 A CB 0.675 19.317 19.000 -0.597 0.000 1.146 8 A HN 0.551 nan 8.150 nan 0.000 0.518 9 A N 2.646 125.502 122.820 0.059 0.000 2.274 9 A HA 0.651 4.971 4.320 -0.001 0.000 0.309 9 A C -0.828 176.862 177.584 0.177 0.000 1.226 9 A CA -0.350 51.719 52.037 0.054 0.000 0.853 9 A CB 0.138 19.168 19.000 0.050 0.000 1.146 9 A HN 0.702 nan 8.150 nan 0.000 0.518 10 L N 3.626 124.879 121.223 0.049 0.000 2.298 10 L HA 0.422 4.761 4.340 -0.001 0.000 0.284 10 L C -0.162 176.827 176.870 0.198 0.000 1.013 10 L CA 0.135 55.039 54.840 0.106 0.000 0.824 10 L CB 1.223 43.252 42.059 -0.051 0.000 1.221 10 L HN 0.606 nan 8.230 nan 0.000 0.418 11 I N 3.669 124.380 120.570 0.235 0.000 2.416 11 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 11 I C -0.128 176.122 176.117 0.222 0.000 1.051 11 I CA -0.222 61.250 61.300 0.286 0.000 1.375 11 I CB 1.280 39.445 38.000 0.275 0.000 1.407 11 I HN 0.263 nan 8.210 nan 0.000 0.516 12 V N 7.554 127.604 119.914 0.226 0.000 2.823 12 V HA 0.550 4.670 4.120 -0.001 0.000 0.312 12 V C -0.646 175.511 176.094 0.105 0.000 1.072 12 V CA -0.539 61.857 62.300 0.161 0.000 0.937 12 V CB 2.410 34.355 31.823 0.204 0.000 1.013 12 V HN 0.728 nan 8.190 nan 0.000 0.430 13 K N 2.680 123.127 120.400 0.078 0.000 2.525 13 K HA 0.385 4.704 4.320 -0.001 0.000 0.254 13 K C -0.491 176.129 176.600 0.035 0.000 0.934 13 K CA -0.428 55.890 56.287 0.051 0.000 0.802 13 K CB 1.383 33.920 32.500 0.061 0.000 1.295 13 K HN 0.855 nan 8.250 nan 0.000 0.433 14 D N 2.686 123.097 120.400 0.019 0.000 2.882 14 D HA -0.235 4.404 4.640 -0.001 0.000 0.213 14 D C 0.726 177.031 176.300 0.007 0.000 1.239 14 D CA 1.270 55.275 54.000 0.008 0.000 0.611 14 D CB -1.145 39.659 40.800 0.008 0.000 0.984 14 D HN 0.989 nan 8.370 nan 0.000 0.396 15 G N -0.974 107.830 108.800 0.008 0.000 2.175 15 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.244 15 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.244 15 G C 0.249 175.160 174.900 0.017 0.000 0.982 15 G CA 0.021 45.122 45.100 0.001 0.000 0.641 15 G HN 0.593 nan 8.290 nan 0.000 0.527 16 R N -0.425 120.095 120.500 0.033 0.000 2.807 16 R HA 0.608 4.948 4.340 -0.001 0.000 0.276 16 R C -0.339 175.996 176.300 0.059 0.000 0.979 16 R CA -0.870 55.254 56.100 0.039 0.000 0.928 16 R CB 2.126 32.445 30.300 0.032 0.000 1.191 16 R HN 0.087 nan 8.270 nan 0.000 0.471 17 V N 2.706 122.650 119.914 0.050 0.000 2.439 17 V HA 0.020 4.140 4.120 -0.001 0.000 0.271 17 V C 0.592 176.717 176.094 0.052 0.000 1.040 17 V CA -0.356 61.968 62.300 0.041 0.000 1.002 17 V CB 0.988 32.795 31.823 -0.027 0.000 1.000 17 V HN 0.434 nan 8.190 nan 0.000 0.477 18 V N 7.169 127.133 119.914 0.084 0.000 2.475 18 V HA 0.040 4.160 4.120 -0.001 0.000 0.292 18 V C 1.208 177.379 176.094 0.129 0.000 1.003 18 V CA 0.290 62.654 62.300 0.106 0.000 1.120 18 V CB -0.589 31.312 31.823 0.129 0.000 0.937 18 V HN 1.055 nan 8.190 nan 0.000 0.476 19 K N 2.735 123.217 120.400 0.137 0.000 3.529 19 K HA -0.246 4.074 4.320 -0.001 0.000 0.313 19 K C 1.091 177.842 176.600 0.251 0.000 1.316 19 K CA 0.660 57.076 56.287 0.214 0.000 0.988 19 K CB -1.554 31.113 32.500 0.278 0.000 1.252 19 K HN 1.511 nan 8.250 nan 0.000 0.438 20 G N 0.029 108.882 108.800 0.089 0.000 2.566 20 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.280 20 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.280 20 G C -0.119 174.654 174.900 -0.211 0.000 1.225 20 G CA 0.789 45.883 45.100 -0.009 0.000 0.966 20 G HN 1.164 nan 8.290 nan 0.000 0.560 21 S N -2.042 113.536 115.700 -0.203 0.000 2.688 21 S HA 0.665 5.134 4.470 -0.001 0.000 0.275 21 S C -0.003 174.489 174.600 -0.180 0.000 1.175 21 S CA 0.195 58.144 58.200 -0.419 0.000 0.818 21 S CB 1.801 64.905 63.200 -0.159 0.000 1.157 21 S HN 0.819 nan 8.310 nan 0.000 0.482 22 N N -0.548 117.980 118.700 -0.287 0.000 2.230 22 N HA 0.396 5.136 4.740 -0.001 0.000 0.202 22 N C -1.261 174.120 175.510 -0.214 0.000 1.119 22 N CA -0.268 52.699 53.050 -0.139 0.000 0.851 22 N CB -0.248 38.168 38.487 -0.118 0.000 0.990 22 N HN 0.566 nan 8.380 nan 0.000 0.497 23 F N 0.890 120.799 119.950 -0.069 0.000 2.462 23 F HA 0.067 4.594 4.527 -0.001 0.000 0.360 23 F C 1.794 177.494 175.800 -0.167 0.000 1.134 23 F CA -0.412 57.496 58.000 -0.154 0.000 1.148 23 F CB 0.959 39.758 39.000 -0.334 0.000 1.147 23 F HN 0.023 nan 8.300 nan 0.000 0.550 24 E N 2.481 122.721 120.200 0.067 0.000 2.097 24 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 24 E C 1.925 178.505 176.600 -0.032 0.000 1.000 24 E CA 1.834 58.242 56.400 0.013 0.000 0.804 24 E CB 0.047 29.762 29.700 0.027 0.000 0.740 24 E HN 0.646 nan 8.360 nan 0.000 0.454 25 N N 0.083 118.730 118.700 -0.088 0.000 2.467 25 N HA -0.057 4.683 4.740 -0.001 0.000 0.184 25 N C 0.051 175.449 175.510 -0.186 0.000 1.106 25 N CA 0.246 53.211 53.050 -0.142 0.000 0.892 25 N CB -0.113 38.260 38.487 -0.189 0.000 0.969 25 N HN 0.156 nan 8.380 nan 0.000 0.454 26 L N 0.927 122.031 121.223 -0.198 0.000 2.334 26 L HA 0.334 4.673 4.340 -0.001 0.000 0.277 26 L C 1.637 178.449 176.870 -0.097 0.000 1.075 26 L CA -0.713 54.016 54.840 -0.185 0.000 0.804 26 L CB 1.413 43.348 42.059 -0.206 0.000 1.174 26 L HN -0.109 nan 8.230 nan 0.000 0.438 27 R N 0.537 120.989 120.500 -0.079 0.000 2.073 27 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 27 R C -0.067 176.211 176.300 -0.037 0.000 1.134 27 R CA 1.119 57.190 56.100 -0.049 0.000 0.952 27 R CB -0.023 30.253 30.300 -0.041 0.000 0.850 27 R HN 0.537 nan 8.270 nan 0.000 0.433 28 D N -0.961 119.415 120.400 -0.040 0.000 2.542 28 D HA 0.169 4.808 4.640 -0.001 0.000 0.252 28 D C -0.082 176.202 176.300 -0.026 0.000 1.222 28 D CA -0.207 53.778 54.000 -0.025 0.000 0.895 28 D CB 1.835 42.623 40.800 -0.020 0.000 1.207 28 D HN -0.225 nan 8.370 nan 0.000 0.558 29 S N 1.723 117.414 115.700 -0.014 0.000 2.382 29 S HA -0.038 4.431 4.470 -0.001 0.000 0.228 29 S C 1.696 176.290 174.600 -0.010 0.000 1.027 29 S CA 1.414 59.609 58.200 -0.008 0.000 0.991 29 S CB 0.115 63.322 63.200 0.012 0.000 0.823 29 S HN 0.651 nan 8.310 nan 0.000 0.469 30 G N 0.051 108.851 108.800 0.001 0.000 3.088 30 G HA2 0.062 4.022 3.960 -0.001 0.000 0.217 30 G HA3 0.062 4.022 3.960 -0.001 0.000 0.217 30 G C -0.081 174.825 174.900 0.010 0.000 1.159 30 G CA -0.244 44.861 45.100 0.008 0.000 0.760 30 G HN 0.315 nan 8.290 nan 0.000 0.550 31 D N 1.143 121.544 120.400 0.003 0.000 2.338 31 D HA 0.207 4.846 4.640 -0.001 0.000 0.255 31 D C -1.286 175.031 176.300 0.028 0.000 1.237 31 D CA -2.223 51.781 54.000 0.006 0.000 0.883 31 D CB 1.952 42.747 40.800 -0.009 0.000 1.087 31 D HN 0.046 nan 8.370 nan 0.000 0.485 32 P HA -0.074 nan 4.420 nan 0.000 0.222 32 P C 1.430 178.837 177.300 0.178 0.000 1.153 32 P CA 0.227 63.418 63.100 0.151 0.000 0.798 32 P CB 0.422 32.249 31.700 0.213 0.000 0.796 33 V N 0.289 120.239 119.914 0.060 0.000 2.283 33 V HA -0.189 3.931 4.120 -0.001 0.000 0.243 33 V C 2.496 178.609 176.094 0.031 0.000 1.039 33 V CA 1.637 63.948 62.300 0.018 0.000 1.016 33 V CB -1.165 30.624 31.823 -0.057 0.000 0.650 33 V HN 0.133 nan 8.190 nan 0.000 0.449 34 E N -0.131 120.075 120.200 0.009 0.000 2.097 34 E HA -0.292 4.057 4.350 -0.001 0.000 0.196 34 E C 2.157 178.757 176.600 0.001 0.000 1.000 34 E CA 1.818 58.214 56.400 -0.006 0.000 0.804 34 E CB -0.110 29.571 29.700 -0.033 0.000 0.740 34 E HN 0.423 nan 8.360 nan 0.000 0.454 35 L N 0.122 121.350 121.223 0.008 0.000 2.023 35 L HA 0.004 4.344 4.340 -0.001 0.000 0.205 35 L C 2.272 179.160 176.870 0.030 0.000 1.073 35 L CA 2.326 57.146 54.840 -0.033 0.000 0.745 35 L CB -1.026 41.029 42.059 -0.006 0.000 0.900 35 L HN 0.133 nan 8.230 nan 0.000 0.435 36 G N -0.617 108.289 108.800 0.177 0.000 2.469 36 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.219 36 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.219 36 G C 1.756 176.747 174.900 0.152 0.000 1.150 36 G CA 1.117 46.365 45.100 0.247 0.000 0.763 36 G HN 0.434 nan 8.290 nan 0.000 0.561 37 K N -0.638 119.814 120.400 0.086 0.000 2.001 37 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 37 K C 2.204 178.819 176.600 0.025 0.000 1.048 37 K CA 1.123 57.437 56.287 0.045 0.000 0.932 37 K CB -0.334 32.183 32.500 0.028 0.000 0.715 37 K HN 0.242 nan 8.250 nan 0.000 0.437 38 F N 0.989 120.843 119.950 -0.159 0.000 2.091 38 F HA -0.286 4.241 4.527 -0.001 0.000 0.299 38 F C 1.767 177.422 175.800 -0.241 0.000 1.103 38 F CA 1.582 59.422 58.000 -0.267 0.000 1.228 38 F CB -0.592 38.141 39.000 -0.446 0.000 0.984 38 F HN 0.085 nan 8.300 nan 0.000 0.477 39 Y N 0.919 121.040 120.300 -0.298 0.000 2.128 39 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 39 Y C 3.142 178.866 175.900 -0.293 0.000 1.154 39 Y CA 1.549 59.432 58.100 -0.360 0.000 1.149 39 Y CB -1.552 36.812 38.460 -0.159 0.000 0.976 39 Y HN 0.274 nan 8.280 nan 0.000 0.505 40 S N -0.491 115.208 115.700 -0.002 0.000 2.419 40 S HA -0.209 4.261 4.470 -0.001 0.000 0.233 40 S C 1.704 176.250 174.600 -0.090 0.000 1.016 40 S CA 1.571 59.753 58.200 -0.029 0.000 0.974 40 S CB -0.414 62.794 63.200 0.012 0.000 0.786 40 S HN 0.586 nan 8.310 nan 0.000 0.492 41 E N 0.885 120.992 120.200 -0.154 0.000 2.230 41 E HA 0.136 4.486 4.350 -0.001 0.000 0.192 41 E C 1.688 178.149 176.600 -0.232 0.000 0.987 41 E CA 0.984 57.286 56.400 -0.164 0.000 0.841 41 E CB -0.109 29.515 29.700 -0.127 0.000 0.783 41 E HN 0.928 nan 8.360 nan 0.000 0.481 42 I N -4.450 115.898 120.570 -0.369 0.000 3.928 42 I HA 0.462 4.631 4.170 -0.001 0.000 0.335 42 I C 1.070 177.051 176.117 -0.227 0.000 1.325 42 I CA 0.240 61.327 61.300 -0.355 0.000 1.107 42 I CB 0.950 38.583 38.000 -0.611 0.000 1.014 42 I HN 0.044 nan 8.210 nan 0.000 0.400 43 G N 1.245 109.937 108.800 -0.180 0.000 2.198 43 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.156 43 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.156 43 G C -0.049 174.763 174.900 -0.146 0.000 1.012 43 G CA -0.493 44.524 45.100 -0.138 0.000 0.692 43 G HN 0.201 nan 8.290 nan 0.000 0.492 44 I N 1.894 122.365 120.570 -0.165 0.000 2.529 44 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 44 I C 0.762 176.823 176.117 -0.093 0.000 1.082 44 I CA 0.059 61.247 61.300 -0.187 0.000 1.406 44 I CB 1.086 38.917 38.000 -0.281 0.000 1.405 44 I HN 0.040 nan 8.210 nan 0.000 0.548 45 D N 4.477 124.837 120.400 -0.065 0.000 2.216 45 D HA 0.053 4.693 4.640 -0.001 0.000 0.208 45 D C 0.266 176.573 176.300 0.011 0.000 0.960 45 D CA 1.054 55.042 54.000 -0.020 0.000 0.861 45 D CB 0.762 41.559 40.800 -0.005 0.000 0.985 45 D HN 0.588 nan 8.370 nan 0.000 0.493 46 E N -0.128 120.081 120.200 0.016 0.000 2.390 46 E HA 0.493 4.842 4.350 -0.001 0.000 0.277 46 E C -0.936 175.687 176.600 0.039 0.000 0.939 46 E CA -0.558 55.876 56.400 0.056 0.000 0.769 46 E CB 2.701 32.438 29.700 0.062 0.000 1.251 46 E HN -0.105 nan 8.360 nan 0.000 0.450 47 L N 0.851 122.135 121.223 0.101 0.000 2.346 47 L HA 0.518 4.857 4.340 -0.001 0.000 0.274 47 L C -0.330 176.568 176.870 0.047 0.000 1.007 47 L CA -0.674 54.169 54.840 0.005 0.000 0.818 47 L CB 2.080 44.131 42.059 -0.014 0.000 1.284 47 L HN 0.322 nan 8.230 nan 0.000 0.424 48 S N 1.631 117.260 115.700 -0.118 0.000 2.478 48 S HA 0.681 5.150 4.470 -0.001 0.000 0.312 48 S C -0.989 173.517 174.600 -0.158 0.000 1.094 48 S CA -0.407 57.797 58.200 0.006 0.000 1.081 48 S CB 0.672 63.894 63.200 0.037 0.000 1.007 48 S HN 0.251 nan 8.310 nan 0.000 0.475 49 F N 2.896 122.992 119.950 0.244 0.000 2.444 49 F HA 0.421 4.948 4.527 -0.001 0.000 0.342 49 F C -0.196 175.766 175.800 0.269 0.000 1.121 49 F CA -0.738 57.396 58.000 0.223 0.000 0.997 49 F CB 1.073 40.169 39.000 0.159 0.000 1.130 49 F HN 0.535 nan 8.300 nan 0.000 0.454 50 W N 5.656 127.073 121.300 0.195 0.000 2.336 50 W HA 0.286 4.946 4.660 -0.001 0.000 0.315 50 W C -1.311 175.275 176.519 0.113 0.000 1.016 50 W CA -0.884 56.532 57.345 0.118 0.000 1.318 50 W CB 1.387 30.887 29.460 0.067 0.000 1.247 50 W HN 0.546 nan 8.180 nan 0.000 0.414 51 D N 5.176 125.409 120.400 -0.278 0.000 2.312 51 D HA 0.114 4.754 4.640 -0.001 0.000 0.252 51 D C 1.038 177.142 176.300 -0.328 0.000 1.150 51 D CA -0.005 53.867 54.000 -0.214 0.000 0.870 51 D CB 0.789 41.486 40.800 -0.172 0.000 1.153 51 D HN 0.432 nan 8.370 nan 0.000 0.457 52 I N 0.584 121.106 120.570 -0.081 0.000 3.816 52 I HA 0.282 4.452 4.170 -0.001 0.000 0.334 52 I C -0.247 175.868 176.117 -0.003 0.000 1.551 52 I CA -0.654 60.634 61.300 -0.020 0.000 1.153 52 I CB 0.265 38.335 38.000 0.116 0.000 1.197 52 I HN 0.067 nan 8.210 nan 0.000 0.439 53 T N 3.048 117.586 114.554 -0.028 0.000 2.792 53 T HA 0.224 4.574 4.350 -0.001 0.000 0.286 53 T C 0.801 175.495 174.700 -0.009 0.000 0.970 53 T CA 0.180 62.272 62.100 -0.013 0.000 1.187 53 T CB 0.597 69.451 68.868 -0.023 0.000 0.915 53 T HN 0.525 nan 8.240 nan 0.000 0.529 54 A N 5.031 127.856 122.820 0.009 0.000 2.915 54 A HA 0.497 4.817 4.320 -0.001 0.000 0.292 54 A C 1.233 178.823 177.584 0.009 0.000 1.632 54 A CA -0.814 51.231 52.037 0.014 0.000 1.337 54 A CB -0.762 18.253 19.000 0.025 0.000 1.111 54 A HN 0.980 nan 8.150 nan 0.000 0.569 55 S N 0.723 116.425 115.700 0.002 0.000 4.339 55 S HA -0.247 4.222 4.470 -0.001 0.000 0.345 55 S C 1.269 175.870 174.600 0.002 0.000 1.725 55 S CA 0.706 58.906 58.200 -0.000 0.000 1.902 55 S CB -0.971 62.230 63.200 0.002 0.000 0.878 55 S HN 0.943 nan 8.310 nan 0.000 0.275 56 V N 1.703 121.618 119.914 0.002 0.000 3.444 56 V HA -0.025 4.095 4.120 -0.001 0.000 0.271 56 V C 1.781 177.873 176.094 -0.003 0.000 1.188 56 V CA 1.505 63.805 62.300 0.001 0.000 1.168 56 V CB -1.112 30.712 31.823 0.002 0.000 0.810 56 V HN 0.558 nan 8.190 nan 0.000 0.500 57 E N -0.046 120.151 120.200 -0.005 0.000 2.444 57 E HA 0.015 4.365 4.350 -0.001 0.000 0.191 57 E C 1.794 178.385 176.600 -0.015 0.000 1.041 57 E CA -0.127 56.267 56.400 -0.009 0.000 0.883 57 E CB 0.360 30.056 29.700 -0.007 0.000 1.024 57 E HN 0.587 nan 8.360 nan 0.000 0.470 58 K N 1.586 121.976 120.400 -0.017 0.000 2.002 58 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 58 K C 2.178 178.756 176.600 -0.036 0.000 1.048 58 K CA 1.004 57.274 56.287 -0.029 0.000 0.930 58 K CB 0.092 32.574 32.500 -0.030 0.000 0.714 58 K HN -0.054 nan 8.250 nan 0.000 0.438 59 R N 1.183 121.666 120.500 -0.028 0.000 2.096 59 R HA -0.206 4.134 4.340 -0.001 0.000 0.240 59 R C 2.338 178.618 176.300 -0.034 0.000 1.139 59 R CA 2.173 58.254 56.100 -0.031 0.000 0.952 59 R CB -0.200 30.088 30.300 -0.020 0.000 0.854 59 R HN 0.149 nan 8.270 nan 0.000 0.436 60 K N -0.583 119.801 120.400 -0.027 0.000 2.057 60 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 60 K C 1.779 178.360 176.600 -0.033 0.000 1.050 60 K CA 1.875 58.147 56.287 -0.026 0.000 0.935 60 K CB -0.035 32.453 32.500 -0.019 0.000 0.715 60 K HN 0.153 nan 8.250 nan 0.000 0.439 61 T N 1.412 115.946 114.554 -0.033 0.000 2.788 61 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 61 T C 1.819 176.489 174.700 -0.050 0.000 1.044 61 T CA 1.644 63.722 62.100 -0.036 0.000 1.139 61 T CB -0.088 68.762 68.868 -0.029 0.000 0.867 61 T HN 0.242 nan 8.240 nan 0.000 0.454 62 M N 0.309 119.877 119.600 -0.054 0.000 2.077 62 M HA 0.031 4.511 4.480 -0.001 0.000 0.261 62 M C 2.257 178.519 176.300 -0.064 0.000 1.070 62 M CA 1.564 56.825 55.300 -0.065 0.000 1.125 62 M CB -0.572 31.984 32.600 -0.073 0.000 1.339 62 M HN 0.164 nan 8.290 nan 0.000 0.409 63 L N -0.093 121.097 121.223 -0.055 0.000 2.042 63 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 63 L C 2.309 179.148 176.870 -0.052 0.000 1.076 63 L CA 1.475 56.285 54.840 -0.050 0.000 0.749 63 L CB -0.763 41.271 42.059 -0.042 0.000 0.893 63 L HN 0.350 nan 8.230 nan 0.000 0.432 64 E N -0.214 119.955 120.200 -0.053 0.000 2.118 64 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 64 E C 2.097 178.644 176.600 -0.087 0.000 0.992 64 E CA 1.238 57.603 56.400 -0.058 0.000 0.804 64 E CB -0.133 29.538 29.700 -0.049 0.000 0.741 64 E HN 0.270 nan 8.360 nan 0.000 0.458 65 L N 0.531 121.688 121.223 -0.110 0.000 2.072 65 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 65 L C 2.418 179.140 176.870 -0.247 0.000 1.079 65 L CA 1.244 55.971 54.840 -0.188 0.000 0.752 65 L CB -0.404 41.531 42.059 -0.206 0.000 0.906 65 L HN 0.104 nan 8.230 nan 0.000 0.436 66 V N -2.542 117.287 119.914 -0.141 0.000 2.427 66 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 66 V C 2.293 178.370 176.094 -0.029 0.000 1.051 66 V CA 1.940 64.220 62.300 -0.033 0.000 1.048 66 V CB -0.983 30.907 31.823 0.112 0.000 0.666 66 V HN 0.623 nan 8.190 nan 0.000 0.456 67 E N 0.552 120.723 120.200 -0.049 0.000 2.031 67 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 67 E C 2.372 178.929 176.600 -0.072 0.000 0.994 67 E CA 1.685 58.061 56.400 -0.039 0.000 0.800 67 E CB -0.207 29.471 29.700 -0.037 0.000 0.752 67 E HN 0.638 nan 8.360 nan 0.000 0.447 68 K N -0.121 120.213 120.400 -0.110 0.000 2.063 68 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 68 K C 2.097 178.584 176.600 -0.188 0.000 1.048 68 K CA 1.355 57.566 56.287 -0.128 0.000 0.928 68 K CB -0.004 32.420 32.500 -0.126 0.000 0.713 68 K HN 0.077 nan 8.250 nan 0.000 0.442 69 V N 0.874 120.590 119.914 -0.331 0.000 2.323 69 V HA -0.209 3.911 4.120 -0.001 0.000 0.244 69 V C 2.275 178.141 176.094 -0.379 0.000 1.041 69 V CA 1.854 63.841 62.300 -0.521 0.000 1.025 69 V CB -0.548 30.585 31.823 -1.149 0.000 0.656 69 V HN 0.365 nan 8.190 nan 0.000 0.451 70 A N 0.455 123.164 122.820 -0.184 0.000 1.986 70 A HA -0.304 4.016 4.320 -0.001 0.000 0.220 70 A C 2.081 179.677 177.584 0.021 0.000 1.171 70 A CA 2.289 54.370 52.037 0.074 0.000 0.640 70 A CB -0.461 18.637 19.000 0.164 0.000 0.811 70 A HN 0.740 nan 8.150 nan 0.000 0.451 71 E N -0.784 119.400 120.200 -0.027 0.000 2.112 71 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 71 E C 1.913 178.501 176.600 -0.020 0.000 0.979 71 E CA 1.209 57.599 56.400 -0.017 0.000 0.814 71 E CB -0.150 29.535 29.700 -0.025 0.000 0.762 71 E HN 0.762 nan 8.360 nan 0.000 0.460 72 Q N -0.206 119.568 119.800 -0.043 0.000 2.317 72 Q HA 0.266 4.605 4.340 -0.001 0.000 0.220 72 Q C -0.003 175.983 176.000 -0.023 0.000 0.873 72 Q CA 0.020 55.803 55.803 -0.034 0.000 0.936 72 Q CB 0.992 29.702 28.738 -0.046 0.000 1.105 72 Q HN 0.181 nan 8.270 nan 0.000 0.520 73 I N 1.640 122.194 120.570 -0.027 0.000 2.465 73 I HA 0.062 4.232 4.170 -0.001 0.000 0.291 73 I C -0.364 175.784 176.117 0.052 0.000 1.014 73 I CA -0.439 60.863 61.300 0.003 0.000 1.093 73 I CB 1.731 39.715 38.000 -0.027 0.000 1.267 73 I HN 0.033 nan 8.210 nan 0.000 0.431 74 D N 6.504 126.937 120.400 0.055 0.000 2.368 74 D HA 0.105 4.745 4.640 -0.001 0.000 0.218 74 D C 0.200 176.548 176.300 0.081 0.000 1.112 74 D CA -0.054 53.985 54.000 0.065 0.000 0.834 74 D CB -0.036 40.787 40.800 0.038 0.000 0.953 74 D HN 0.393 nan 8.370 nan 0.000 0.505 75 I N -3.521 117.114 120.570 0.108 0.000 2.822 75 I HA 0.637 4.806 4.170 -0.001 0.000 0.312 75 I C -2.615 173.617 176.117 0.192 0.000 1.011 75 I CA -2.847 58.521 61.300 0.114 0.000 1.105 75 I CB 1.162 39.212 38.000 0.082 0.000 1.291 75 I HN -0.410 nan 8.210 nan 0.000 0.474 76 P HA 0.175 nan 4.420 nan 0.000 0.268 76 P C -1.203 176.264 177.300 0.278 0.000 1.205 76 P CA 0.297 63.487 63.100 0.149 0.000 0.771 76 P CB 0.143 31.882 31.700 0.064 0.000 0.858 77 F N -0.962 119.050 119.950 0.104 0.000 2.576 77 F HA 0.735 5.262 4.527 -0.001 0.000 0.313 77 F C -0.864 175.024 175.800 0.147 0.000 1.078 77 F CA -0.803 57.303 58.000 0.175 0.000 0.921 77 F CB 1.286 40.496 39.000 0.350 0.000 1.232 77 F HN 0.028 nan 8.300 nan 0.000 0.459 78 T N 2.873 117.577 114.554 0.251 0.000 2.823 78 T HA 0.622 4.972 4.350 -0.001 0.000 0.279 78 T C -0.495 174.410 174.700 0.342 0.000 0.998 78 T CA -0.700 61.486 62.100 0.144 0.000 0.994 78 T CB 1.645 70.593 68.868 0.133 0.000 0.960 78 T HN 0.667 nan 8.240 nan 0.000 0.448 79 V N 0.618 120.652 119.914 0.200 0.000 2.547 79 V HA 1.019 5.139 4.120 -0.001 0.000 0.299 79 V C 0.455 176.621 176.094 0.120 0.000 1.040 79 V CA -0.631 61.793 62.300 0.207 0.000 0.913 79 V CB 1.173 33.050 31.823 0.091 0.000 0.992 79 V HN 1.088 nan 8.190 nan 0.000 0.449 80 G N 0.526 109.386 108.800 0.099 0.000 2.687 80 G HA2 0.780 4.740 3.960 -0.001 0.000 0.291 80 G HA3 0.780 4.740 3.960 -0.001 0.000 0.291 80 G C -0.148 174.372 174.900 -0.634 0.000 1.420 80 G CA -0.374 44.702 45.100 -0.039 0.000 0.796 80 G HN 1.957 nan 8.290 nan 0.000 0.485 81 G N -1.660 106.335 108.800 -1.342 0.000 3.035 81 G HA2 0.500 4.460 3.960 -0.001 0.000 0.674 81 G HA3 0.500 4.460 3.960 -0.001 0.000 0.674 81 G C 1.036 175.510 174.900 -0.710 0.000 1.159 81 G CA 0.864 44.975 45.100 -1.648 0.000 1.098 81 G HN 2.679 nan 8.290 nan 0.000 0.473 82 G N 0.216 108.690 108.800 -0.543 0.000 2.198 82 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.257 82 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.257 82 G C 0.416 175.030 174.900 -0.476 0.000 1.042 82 G CA 0.355 45.218 45.100 -0.395 0.000 0.791 82 G HN 1.660 nan 8.290 nan 0.000 0.502 83 I N 0.232 120.496 120.570 -0.511 0.000 2.308 83 I HA 0.331 4.501 4.170 -0.001 0.000 0.293 83 I C 1.119 177.012 176.117 -0.374 0.000 1.078 83 I CA -0.436 60.674 61.300 -0.317 0.000 1.292 83 I CB 0.607 38.496 38.000 -0.185 0.000 1.423 83 I HN 0.210 nan 8.210 nan 0.000 0.493 84 H N 2.768 121.830 119.070 -0.014 0.000 2.986 84 H HA 0.142 4.698 4.556 0.000 0.000 0.267 84 H C -0.740 174.611 175.328 0.038 0.000 1.072 84 H CA -0.321 55.731 56.048 0.007 0.000 1.202 84 H CB 0.560 30.319 29.762 -0.004 0.000 1.535 84 H HN 0.734 nan 8.280 nan 0.000 0.522 85 D N -2.520 117.956 120.400 0.127 0.000 2.665 85 D HA -0.027 4.613 4.640 -0.001 0.000 0.287 85 D C 0.331 176.719 176.300 0.146 0.000 1.266 85 D CA -0.848 53.240 54.000 0.147 0.000 0.830 85 D CB 0.066 40.952 40.800 0.144 0.000 1.356 85 D HN -0.108 nan 8.370 nan 0.000 0.437 86 F N 0.750 120.742 119.950 0.070 0.000 2.126 86 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 86 F C 1.847 177.698 175.800 0.085 0.000 1.096 86 F CA 1.803 59.854 58.000 0.084 0.000 1.255 86 F CB 0.020 39.071 39.000 0.085 0.000 0.997 86 F HN 0.344 nan 8.300 nan 0.000 0.479 87 E N -0.080 120.187 120.200 0.112 0.000 2.085 87 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 87 E C 2.271 178.816 176.600 -0.091 0.000 0.994 87 E CA 2.065 58.476 56.400 0.018 0.000 0.801 87 E CB -0.998 28.763 29.700 0.101 0.000 0.743 87 E HN 0.372 nan 8.360 nan 0.000 0.453 88 T N 0.409 114.927 114.554 -0.059 0.000 2.737 88 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 88 T C 1.927 176.537 174.700 -0.150 0.000 1.038 88 T CA 1.395 63.448 62.100 -0.078 0.000 1.144 88 T CB -0.416 68.430 68.868 -0.037 0.000 0.866 88 T HN 0.290 nan 8.240 nan 0.000 0.434 89 A N 1.200 123.907 122.820 -0.188 0.000 1.883 89 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 89 A C 2.572 179.923 177.584 -0.388 0.000 1.186 89 A CA 2.191 54.077 52.037 -0.252 0.000 0.624 89 A CB -1.217 17.660 19.000 -0.206 0.000 0.822 89 A HN 0.444 nan 8.150 nan 0.000 0.444 90 S N 0.200 115.610 115.700 -0.484 0.000 2.359 90 S HA -0.255 4.214 4.470 -0.001 0.000 0.223 90 S C 1.859 176.293 174.600 -0.277 0.000 1.039 90 S CA 2.008 59.953 58.200 -0.426 0.000 1.042 90 S CB -0.470 62.469 63.200 -0.436 0.000 0.915 90 S HN 0.737 nan 8.310 nan 0.000 0.439 91 E N 0.616 120.704 120.200 -0.186 0.000 2.208 91 E HA -0.007 4.342 4.350 -0.001 0.000 0.193 91 E C 2.094 178.610 176.600 -0.140 0.000 0.988 91 E CA 0.825 57.154 56.400 -0.118 0.000 0.828 91 E CB -0.301 29.356 29.700 -0.072 0.000 0.763 91 E HN 0.458 nan 8.360 nan 0.000 0.478 92 L N 0.626 121.740 121.223 -0.181 0.000 2.072 92 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 92 L C 2.368 179.104 176.870 -0.223 0.000 1.079 92 L CA 0.995 55.735 54.840 -0.167 0.000 0.752 92 L CB -0.227 41.740 42.059 -0.154 0.000 0.906 92 L HN 0.123 nan 8.230 nan 0.000 0.436 93 I N -0.505 119.844 120.570 -0.369 0.000 2.163 93 I HA -0.300 3.870 4.170 -0.001 0.000 0.240 93 I C 2.290 178.220 176.117 -0.312 0.000 1.081 93 I CA 1.344 62.359 61.300 -0.476 0.000 1.353 93 I CB -0.272 37.140 38.000 -0.980 0.000 1.054 93 I HN 0.156 nan 8.210 nan 0.000 0.407 94 L N 0.160 121.234 121.223 -0.247 0.000 2.265 94 L HA -0.183 4.157 4.340 -0.001 0.000 0.215 94 L C 2.461 179.300 176.870 -0.053 0.000 1.117 94 L CA 0.836 55.631 54.840 -0.076 0.000 0.782 94 L CB -0.428 41.632 42.059 0.002 0.000 0.914 94 L HN 0.184 nan 8.230 nan 0.000 0.441 95 R N 0.127 120.582 120.500 -0.073 0.000 2.275 95 R HA 0.051 4.391 4.340 -0.001 0.000 0.199 95 R C 1.140 177.433 176.300 -0.012 0.000 0.989 95 R CA 0.900 56.977 56.100 -0.037 0.000 1.016 95 R CB 0.174 30.449 30.300 -0.042 0.000 0.918 95 R HN 0.307 nan 8.270 nan 0.000 0.473 96 G N -2.429 106.350 108.800 -0.035 0.000 2.273 96 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.162 96 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.162 96 G C -0.072 174.805 174.900 -0.039 0.000 1.006 96 G CA -0.228 44.880 45.100 0.012 0.000 0.704 96 G HN 0.472 nan 8.290 nan 0.000 0.487 97 A N 0.847 123.557 122.820 -0.183 0.000 2.492 97 A HA 0.502 4.821 4.320 -0.001 0.000 0.254 97 A C 1.295 178.528 177.584 -0.586 0.000 1.091 97 A CA 0.843 52.518 52.037 -0.603 0.000 0.768 97 A CB 0.250 19.045 19.000 -0.342 0.000 1.028 97 A HN 0.219 nan 8.150 nan 0.000 0.498 98 D N 1.565 121.497 120.400 -0.780 0.000 2.144 98 D HA -0.055 4.585 4.640 -0.001 0.000 0.199 98 D C 0.320 176.441 176.300 -0.298 0.000 0.984 98 D CA 1.500 55.257 54.000 -0.406 0.000 0.834 98 D CB 0.166 40.776 40.800 -0.317 0.000 0.955 98 D HN 0.704 nan 8.370 nan 0.000 0.465 99 K N 0.132 120.342 120.400 -0.317 0.000 2.512 99 K HA 0.526 4.846 4.320 -0.001 0.000 0.263 99 K C -0.718 175.787 176.600 -0.158 0.000 0.966 99 K CA -0.875 55.303 56.287 -0.181 0.000 0.851 99 K CB 3.321 35.765 32.500 -0.093 0.000 1.395 99 K HN -0.178 nan 8.250 nan 0.000 0.440 100 V N -2.221 117.628 119.914 -0.108 0.000 2.628 100 V HA 0.483 4.603 4.120 -0.001 0.000 0.306 100 V C -0.440 175.661 176.094 0.011 0.000 1.045 100 V CA -0.812 61.450 62.300 -0.064 0.000 0.905 100 V CB 1.704 33.461 31.823 -0.110 0.000 0.997 100 V HN 0.891 nan 8.190 nan 0.000 0.436 101 E N 3.882 124.123 120.200 0.069 0.000 2.175 101 E HA 0.673 5.022 4.350 -0.001 0.000 0.278 101 E C -0.863 175.817 176.600 0.133 0.000 0.969 101 E CA -0.756 55.731 56.400 0.144 0.000 0.796 101 E CB 1.593 31.445 29.700 0.255 0.000 1.104 101 E HN 0.884 nan 8.360 nan 0.000 0.395 102 I N 1.584 122.242 120.570 0.146 0.000 2.785 102 I HA 0.569 4.739 4.170 -0.001 0.000 0.302 102 I C -0.431 175.811 176.117 0.208 0.000 1.069 102 I CA -0.797 60.580 61.300 0.128 0.000 1.045 102 I CB 2.045 40.102 38.000 0.096 0.000 1.236 102 I HN 0.452 nan 8.210 nan 0.000 0.429 103 N N 1.935 120.745 118.700 0.184 0.000 3.341 103 N HA 0.063 4.803 4.740 -0.001 0.000 0.254 103 N C 1.165 176.770 175.510 0.158 0.000 1.221 103 N CA 1.233 54.426 53.050 0.238 0.000 1.272 103 N CB 0.148 38.773 38.487 0.231 0.000 1.030 103 N HN 0.711 nan 8.380 nan 0.000 0.979 104 T N 1.079 115.662 114.554 0.047 0.000 2.759 104 T HA 0.029 4.378 4.350 -0.001 0.000 0.269 104 T C 1.712 176.409 174.700 -0.005 0.000 1.042 104 T CA 1.718 63.773 62.100 -0.075 0.000 1.140 104 T CB -0.548 68.121 68.868 -0.332 0.000 0.864 104 T HN 0.488 nan 8.240 nan 0.000 0.455 105 A N 1.118 123.975 122.820 0.063 0.000 1.968 105 A HA 0.312 4.632 4.320 -0.001 0.000 0.217 105 A C 2.596 180.263 177.584 0.138 0.000 1.169 105 A CA 1.499 53.604 52.037 0.112 0.000 0.638 105 A CB -0.867 18.200 19.000 0.112 0.000 0.812 105 A HN 0.495 nan 8.150 nan 0.000 0.446 106 A N -0.438 122.494 122.820 0.186 0.000 1.873 106 A HA -0.002 4.318 4.320 -0.001 0.000 0.215 106 A C 2.183 179.973 177.584 0.343 0.000 1.186 106 A CA 1.749 53.973 52.037 0.312 0.000 0.616 106 A CB -0.930 18.323 19.000 0.422 0.000 0.823 106 A HN 0.367 nan 8.150 nan 0.000 0.442 107 V N -0.178 119.810 119.914 0.124 0.000 2.407 107 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 107 V C 2.393 178.402 176.094 -0.141 0.000 1.055 107 V CA 2.341 64.447 62.300 -0.323 0.000 1.049 107 V CB -0.683 30.876 31.823 -0.439 0.000 0.662 107 V HN 0.644 nan 8.190 nan 0.000 0.455 108 E N -0.119 120.074 120.200 -0.012 0.000 2.216 108 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 108 E C 0.922 177.557 176.600 0.059 0.000 0.988 108 E CA 0.603 57.018 56.400 0.024 0.000 0.834 108 E CB 0.170 29.901 29.700 0.052 0.000 0.772 108 E HN 0.530 nan 8.360 nan 0.000 0.479 109 N N -0.506 118.253 118.700 0.100 0.000 2.707 109 N HA 0.141 4.881 4.740 -0.001 0.000 0.249 109 N C -2.515 173.093 175.510 0.164 0.000 1.299 109 N CA -1.823 51.296 53.050 0.115 0.000 0.769 109 N CB 1.004 39.553 38.487 0.103 0.000 1.236 109 N HN -0.229 nan 8.380 nan 0.000 0.524 110 P HA -0.073 nan 4.420 nan 0.000 0.218 110 P C 0.977 178.376 177.300 0.165 0.000 1.146 110 P CA 0.994 64.260 63.100 0.276 0.000 0.813 110 P CB 0.366 32.268 31.700 0.336 0.000 0.778 111 S N -0.675 115.099 115.700 0.123 0.000 2.442 111 S HA -0.130 4.340 4.470 -0.001 0.000 0.236 111 S C 1.657 176.314 174.600 0.096 0.000 1.007 111 S CA 0.628 58.879 58.200 0.085 0.000 0.965 111 S CB -0.995 62.240 63.200 0.058 0.000 0.773 111 S HN 0.102 nan 8.310 nan 0.000 0.504 112 L N 2.148 123.448 121.223 0.128 0.000 2.079 112 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 112 L C 1.749 178.721 176.870 0.170 0.000 1.081 112 L CA 1.555 56.491 54.840 0.161 0.000 0.752 112 L CB -0.655 41.507 42.059 0.171 0.000 0.896 112 L HN 0.292 nan 8.230 nan 0.000 0.433 113 I N -0.875 119.780 120.570 0.142 0.000 2.151 113 I HA -0.366 3.804 4.170 -0.001 0.000 0.243 113 I C 2.190 178.368 176.117 0.101 0.000 1.080 113 I CA 1.965 63.331 61.300 0.111 0.000 1.339 113 I CB -0.912 37.129 38.000 0.068 0.000 1.039 113 I HN 0.303 nan 8.210 nan 0.000 0.409 114 T N -0.208 114.395 114.554 0.081 0.000 2.812 114 T HA -0.164 4.186 4.350 -0.001 0.000 0.264 114 T C 1.878 176.616 174.700 0.063 0.000 1.042 114 T CA 1.024 63.157 62.100 0.054 0.000 1.140 114 T CB -0.201 68.687 68.868 0.033 0.000 0.870 114 T HN 0.366 nan 8.240 nan 0.000 0.445 115 Q N 0.381 120.226 119.800 0.075 0.000 2.014 115 Q HA -0.115 4.225 4.340 -0.001 0.000 0.207 115 Q C 2.401 178.557 176.000 0.260 0.000 0.993 115 Q CA 1.634 57.473 55.803 0.060 0.000 0.850 115 Q CB -0.446 28.320 28.738 0.048 0.000 0.916 115 Q HN 0.537 nan 8.270 nan 0.000 0.417 116 I N 0.381 121.187 120.570 0.394 0.000 2.226 116 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 116 I C 2.470 178.784 176.117 0.330 0.000 1.100 116 I CA 0.954 62.539 61.300 0.476 0.000 1.374 116 I CB -0.496 37.697 38.000 0.322 0.000 1.057 116 I HN 0.146 nan 8.210 nan 0.000 0.413 117 A N 0.394 123.328 122.820 0.190 0.000 1.902 117 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 117 A C 2.298 179.931 177.584 0.082 0.000 1.181 117 A CA 1.661 53.771 52.037 0.122 0.000 0.623 117 A CB -0.643 18.399 19.000 0.070 0.000 0.818 117 A HN 0.483 nan 8.150 nan 0.000 0.443 118 Q N -1.127 118.703 119.800 0.051 0.000 2.224 118 Q HA -0.088 4.251 4.340 -0.001 0.000 0.203 118 Q C 1.985 177.949 176.000 -0.059 0.000 0.970 118 Q CA 1.729 57.528 55.803 -0.007 0.000 0.865 118 Q CB -0.148 28.573 28.738 -0.028 0.000 0.922 118 Q HN 0.703 nan 8.270 nan 0.000 0.445 119 T N -0.514 113.984 114.554 -0.094 0.000 2.901 119 T HA 0.017 4.366 4.350 -0.001 0.000 0.252 119 T C 0.812 175.220 174.700 -0.488 0.000 1.035 119 T CA 0.805 62.691 62.100 -0.357 0.000 1.142 119 T CB 0.030 68.624 68.868 -0.456 0.000 0.869 119 T HN 0.143 nan 8.240 nan 0.000 0.442 120 F N 0.901 120.895 119.950 0.075 0.000 2.706 120 F HA 0.515 5.041 4.527 -0.001 0.000 0.308 120 F C 1.349 177.157 175.800 0.015 0.000 1.095 120 F CA -0.295 57.724 58.000 0.033 0.000 1.244 120 F CB 0.289 39.296 39.000 0.012 0.000 1.063 120 F HN 0.282 nan 8.300 nan 0.000 0.582 121 G N 0.548 109.434 108.800 0.144 0.000 2.788 121 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.686 121 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.686 121 G C 0.682 175.636 174.900 0.091 0.000 1.147 121 G CA -0.230 44.925 45.100 0.092 0.000 0.755 121 G HN 0.352 nan 8.290 nan 0.000 0.634 122 S N 0.474 116.206 115.700 0.054 0.000 2.442 122 S HA -0.195 4.274 4.470 -0.001 0.000 0.236 122 S C 2.078 176.696 174.600 0.030 0.000 1.007 122 S CA 1.825 60.049 58.200 0.041 0.000 0.965 122 S CB -0.062 63.149 63.200 0.018 0.000 0.773 122 S HN 1.447 nan 8.310 nan 0.000 0.504 123 Q N 1.723 121.539 119.800 0.027 0.000 2.291 123 Q HA 0.143 4.482 4.340 -0.001 0.000 0.205 123 Q C 1.850 177.852 176.000 0.003 0.000 0.970 123 Q CA 1.461 57.271 55.803 0.012 0.000 0.876 123 Q CB -0.787 27.955 28.738 0.008 0.000 0.935 123 Q HN 0.670 nan 8.270 nan 0.000 0.455 124 A N 0.800 123.633 122.820 0.021 0.000 2.206 124 A HA 0.246 4.566 4.320 -0.001 0.000 0.211 124 A C 0.613 178.188 177.584 -0.014 0.000 1.158 124 A CA 0.279 52.307 52.037 -0.015 0.000 0.761 124 A CB 0.193 19.195 19.000 0.003 0.000 0.801 124 A HN 0.150 nan 8.150 nan 0.000 0.473 125 V N 0.731 120.656 119.914 0.018 0.000 2.378 125 V HA 0.420 4.539 4.120 -0.001 0.000 0.288 125 V C -0.606 175.501 176.094 0.021 0.000 1.016 125 V CA -0.700 61.617 62.300 0.028 0.000 0.840 125 V CB 1.315 33.169 31.823 0.052 0.000 0.994 125 V HN 0.005 nan 8.190 nan 0.000 0.431 126 V N 5.483 125.417 119.914 0.034 0.000 2.384 126 V HA 0.431 4.551 4.120 -0.001 0.000 0.287 126 V C -0.062 176.080 176.094 0.079 0.000 1.020 126 V CA -0.589 61.737 62.300 0.045 0.000 0.850 126 V CB 1.963 33.819 31.823 0.056 0.000 0.987 126 V HN 0.641 nan 8.190 nan 0.000 0.436 127 V N 5.542 125.491 119.914 0.058 0.000 2.350 127 V HA 0.307 4.426 4.120 -0.001 0.000 0.276 127 V C -0.539 175.636 176.094 0.135 0.000 1.028 127 V CA -0.664 61.700 62.300 0.106 0.000 0.860 127 V CB 1.172 33.014 31.823 0.032 0.000 0.990 127 V HN 0.784 nan 8.190 nan 0.000 0.453 128 Y N 6.040 126.404 120.300 0.107 0.000 2.336 128 Y HA 0.579 5.129 4.550 -0.000 0.000 0.335 128 Y C 0.008 176.007 175.900 0.164 0.000 1.046 128 Y CA -0.342 57.816 58.100 0.095 0.000 1.198 128 Y CB 0.859 39.361 38.460 0.069 0.000 1.182 128 Y HN 0.517 nan 8.280 nan 0.000 0.502 129 I N 6.621 127.230 120.570 0.064 0.000 2.382 129 I HA 0.430 4.600 4.170 -0.001 0.000 0.286 129 I C -0.521 175.697 176.117 0.168 0.000 1.002 129 I CA -0.803 60.645 61.300 0.246 0.000 1.135 129 I CB 1.388 39.511 38.000 0.205 0.000 1.288 129 I HN 0.715 nan 8.210 nan 0.000 0.448 130 A N 5.675 128.725 122.820 0.384 0.000 2.260 130 A HA 0.870 5.190 4.320 -0.001 0.000 0.308 130 A C -0.171 177.570 177.584 0.262 0.000 1.254 130 A CA -0.260 51.995 52.037 0.362 0.000 0.874 130 A CB 0.665 19.900 19.000 0.392 0.000 1.153 130 A HN 0.801 nan 8.150 nan 0.000 0.527 131 A N 2.830 125.746 122.820 0.160 0.000 2.454 131 A HA 0.872 5.191 4.320 -0.001 0.000 0.302 131 A C -0.459 177.181 177.584 0.093 0.000 1.079 131 A CA -0.690 51.454 52.037 0.178 0.000 0.731 131 A CB 1.552 20.631 19.000 0.132 0.000 1.299 131 A HN 0.830 nan 8.150 nan 0.000 0.413 132 K N 0.725 121.212 120.400 0.145 0.000 2.527 132 K HA 0.443 4.762 4.320 -0.001 0.000 0.260 132 K C -1.020 175.670 176.600 0.150 0.000 0.937 132 K CA -0.688 55.608 56.287 0.014 0.000 0.826 132 K CB 1.794 34.048 32.500 -0.410 0.000 1.359 132 K HN 0.805 nan 8.250 nan 0.000 0.434 133 R N 1.419 121.955 120.500 0.061 0.000 2.442 133 R HA 0.274 4.613 4.340 -0.001 0.000 0.291 133 R C -0.713 175.568 176.300 -0.032 0.000 1.069 133 R CA -0.307 55.748 56.100 -0.075 0.000 1.022 133 R CB 0.869 31.073 30.300 -0.161 0.000 0.976 133 R HN 0.154 nan 8.270 nan 0.000 0.443 134 V N 4.113 124.016 119.914 -0.018 0.000 2.445 134 V HA 0.076 4.196 4.120 -0.001 0.000 0.283 134 V C -0.774 175.305 176.094 -0.026 0.000 1.014 134 V CA -0.739 61.578 62.300 0.029 0.000 0.852 134 V CB 1.377 33.284 31.823 0.140 0.000 1.021 134 V HN 0.864 nan 8.190 nan 0.000 0.435 135 D N 4.287 124.660 120.400 -0.045 0.000 2.689 135 D HA -0.184 4.456 4.640 -0.001 0.000 0.237 135 D C 1.314 177.568 176.300 -0.078 0.000 1.148 135 D CA 1.933 55.903 54.000 -0.051 0.000 0.656 135 D CB -1.084 39.701 40.800 -0.025 0.000 1.050 135 D HN 1.351 nan 8.370 nan 0.000 0.426 136 G N -1.307 107.414 108.800 -0.132 0.000 2.254 136 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.225 136 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.225 136 G C 0.024 174.775 174.900 -0.248 0.000 1.003 136 G CA 0.189 45.187 45.100 -0.169 0.000 0.622 136 G HN 0.366 nan 8.290 nan 0.000 0.507 137 E N -0.094 119.979 120.200 -0.212 0.000 2.202 137 E HA 0.626 4.975 4.350 -0.001 0.000 0.272 137 E C -0.798 175.648 176.600 -0.256 0.000 0.951 137 E CA -0.930 55.346 56.400 -0.207 0.000 0.813 137 E CB 0.987 30.657 29.700 -0.050 0.000 1.151 137 E HN 0.081 nan 8.360 nan 0.000 0.398 138 F N 2.180 122.015 119.950 -0.192 0.000 2.438 138 F HA 0.188 4.714 4.527 -0.001 0.000 0.360 138 F C 0.484 176.285 175.800 0.002 0.000 1.118 138 F CA -0.133 57.771 58.000 -0.160 0.000 1.164 138 F CB 0.317 39.082 39.000 -0.392 0.000 1.131 138 F HN 0.076 nan 8.300 nan 0.000 0.527 139 M N 3.436 123.212 119.600 0.294 0.000 2.508 139 M HA 0.387 4.866 4.480 -0.001 0.000 0.327 139 M C -0.625 175.888 176.300 0.355 0.000 1.160 139 M CA -1.157 54.302 55.300 0.265 0.000 0.980 139 M CB 1.765 34.520 32.600 0.259 0.000 1.693 139 M HN 0.053 nan 8.290 nan 0.000 0.452 140 V N 3.395 123.419 119.914 0.183 0.000 2.461 140 V HA 0.349 4.469 4.120 -0.001 0.000 0.275 140 V C -0.697 175.427 176.094 0.050 0.000 1.047 140 V CA -0.167 62.233 62.300 0.168 0.000 0.955 140 V CB 0.407 32.237 31.823 0.011 0.000 0.988 140 V HN 0.567 nan 8.190 nan 0.000 0.471 141 F N 2.876 122.865 119.950 0.064 0.000 2.495 141 F HA 0.664 5.190 4.527 -0.001 0.000 0.327 141 F C 0.628 176.485 175.800 0.095 0.000 1.103 141 F CA -0.447 57.598 58.000 0.075 0.000 0.949 141 F CB 2.277 41.326 39.000 0.083 0.000 1.142 141 F HN 0.585 nan 8.300 nan 0.000 0.457 142 T N -1.738 112.961 114.554 0.241 0.000 2.910 142 T HA 0.546 4.896 4.350 -0.001 0.000 0.287 142 T C -1.038 173.899 174.700 0.394 0.000 1.050 142 T CA -0.766 61.470 62.100 0.226 0.000 1.011 142 T CB 1.026 69.968 68.868 0.123 0.000 1.195 142 T HN 0.550 nan 8.240 nan 0.000 0.540 143 Y N -0.046 120.328 120.300 0.123 0.000 3.128 143 Y HA -0.168 4.382 4.550 0.001 0.000 0.187 143 Y C 0.999 176.972 175.900 0.122 0.000 1.597 143 Y CA 0.460 58.632 58.100 0.120 0.000 1.183 143 Y CB -2.843 35.670 38.460 0.088 0.000 1.454 143 Y HN 1.074 nan 8.280 nan 0.000 0.460 144 S N -1.653 114.168 115.700 0.200 0.000 3.614 144 S HA -0.114 4.356 4.470 -0.001 0.000 0.360 144 S C 1.504 176.189 174.600 0.143 0.000 1.023 144 S CA 1.488 59.775 58.200 0.145 0.000 1.114 144 S CB -1.428 61.861 63.200 0.147 0.000 0.907 144 S HN 2.290 nan 8.310 nan 0.000 0.470 145 G N -0.034 108.882 108.800 0.193 0.000 2.162 145 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 145 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 145 G C 0.429 175.502 174.900 0.288 0.000 0.976 145 G CA 0.753 45.982 45.100 0.215 0.000 0.655 145 G HN 0.661 nan 8.290 nan 0.000 0.533 146 E N -0.435 119.934 120.200 0.283 0.000 2.250 146 E HA 0.098 4.447 4.350 -0.001 0.000 0.192 146 E C 1.247 177.988 176.600 0.234 0.000 0.986 146 E CA 0.566 57.102 56.400 0.227 0.000 0.849 146 E CB 0.271 30.065 29.700 0.157 0.000 0.797 146 E HN 0.449 nan 8.360 nan 0.000 0.482 147 K N 1.797 122.344 120.400 0.245 0.000 2.235 147 K HA 0.120 4.439 4.320 -0.001 0.000 0.266 147 K C -0.774 175.724 176.600 -0.170 0.000 0.980 147 K CA -0.564 55.758 56.287 0.058 0.000 0.849 147 K CB 0.857 33.353 32.500 -0.006 0.000 1.098 147 K HN -0.162 nan 8.250 nan 0.000 0.445 148 N N 3.036 121.468 118.700 -0.447 0.000 2.405 148 N HA -0.030 4.710 4.740 -0.001 0.000 0.260 148 N C 0.672 175.859 175.510 -0.538 0.000 1.152 148 N CA 0.147 52.558 53.050 -1.065 0.000 0.948 148 N CB 1.290 39.363 38.487 -0.689 0.000 1.111 148 N HN 0.739 nan 8.380 nan 0.000 0.485 149 T N 0.732 114.990 114.554 -0.493 0.000 2.995 149 T HA 0.087 4.437 4.350 -0.001 0.000 0.269 149 T C 1.368 175.941 174.700 -0.212 0.000 1.091 149 T CA 0.853 62.793 62.100 -0.266 0.000 1.128 149 T CB -0.248 68.474 68.868 -0.245 0.000 0.891 149 T HN 0.611 nan 8.240 nan 0.000 0.492 150 G N 1.283 109.945 108.800 -0.231 0.000 2.199 150 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.254 150 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.254 150 G C 0.052 174.906 174.900 -0.077 0.000 0.982 150 G CA 0.088 45.110 45.100 -0.130 0.000 0.632 150 G HN 0.667 nan 8.290 nan 0.000 0.529 151 I N 1.780 122.294 120.570 -0.093 0.000 2.441 151 I HA 0.362 4.532 4.170 -0.001 0.000 0.287 151 I C 1.115 177.262 176.117 0.049 0.000 1.049 151 I CA -0.725 60.557 61.300 -0.029 0.000 1.381 151 I CB 1.016 38.957 38.000 -0.098 0.000 1.409 151 I HN 0.002 nan 8.210 nan 0.000 0.523 152 L N 5.881 127.170 121.223 0.110 0.000 2.426 152 L HA 0.021 4.360 4.340 -0.001 0.000 0.271 152 L C 1.273 178.297 176.870 0.257 0.000 1.169 152 L CA -0.304 54.640 54.840 0.172 0.000 0.836 152 L CB 0.625 42.791 42.059 0.177 0.000 1.112 152 L HN 0.616 nan 8.230 nan 0.000 0.465 153 L N 3.884 125.289 121.223 0.303 0.000 2.012 153 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 153 L C 2.783 179.884 176.870 0.384 0.000 1.073 153 L CA 1.928 56.982 54.840 0.358 0.000 0.748 153 L CB -0.616 41.635 42.059 0.321 0.000 0.891 153 L HN 0.736 nan 8.230 nan 0.000 0.431 154 R N -1.043 119.734 120.500 0.463 0.000 2.105 154 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 154 R C 1.659 178.071 176.300 0.186 0.000 1.135 154 R CA 1.730 57.999 56.100 0.281 0.000 0.967 154 R CB -1.177 29.267 30.300 0.239 0.000 0.861 154 R HN 0.379 nan 8.270 nan 0.000 0.442 155 D N 0.262 120.795 120.400 0.221 0.000 2.123 155 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 155 D C 1.619 178.076 176.300 0.260 0.000 0.976 155 D CA 0.970 55.088 54.000 0.197 0.000 0.831 155 D CB -0.546 40.365 40.800 0.184 0.000 0.974 155 D HN 0.399 nan 8.370 nan 0.000 0.469 156 W N 1.732 123.079 121.300 0.077 0.000 2.358 156 W HA -0.189 4.471 4.660 0.001 0.000 0.303 156 W C 1.823 178.374 176.519 0.053 0.000 1.208 156 W CA 0.632 58.016 57.345 0.066 0.000 1.274 156 W CB 0.035 29.541 29.460 0.076 0.000 1.138 156 W HN -0.221 nan 8.180 nan 0.000 0.515 157 V N 0.877 120.785 119.914 -0.011 0.000 2.252 157 V HA -0.367 3.753 4.120 -0.001 0.000 0.249 157 V C 2.234 178.226 176.094 -0.170 0.000 1.056 157 V CA 2.022 64.232 62.300 -0.149 0.000 1.022 157 V CB -1.330 30.472 31.823 -0.036 0.000 0.641 157 V HN 0.078 nan 8.190 nan 0.000 0.445 158 V N -0.198 119.671 119.914 -0.075 0.000 2.252 158 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 158 V C 2.559 178.594 176.094 -0.098 0.000 1.056 158 V CA 2.474 64.735 62.300 -0.066 0.000 1.022 158 V CB -0.682 31.132 31.823 -0.015 0.000 0.641 158 V HN 0.635 nan 8.190 nan 0.000 0.445 159 E N -0.045 120.103 120.200 -0.086 0.000 2.118 159 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 159 E C 1.991 178.421 176.600 -0.283 0.000 0.992 159 E CA 1.522 57.861 56.400 -0.102 0.000 0.804 159 E CB -0.370 29.373 29.700 0.072 0.000 0.741 159 E HN 0.370 nan 8.360 nan 0.000 0.458 160 V N 0.527 120.126 119.914 -0.526 0.000 2.358 160 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 160 V C 2.392 178.318 176.094 -0.280 0.000 1.047 160 V CA 2.154 64.111 62.300 -0.572 0.000 1.035 160 V CB -0.493 30.851 31.823 -0.798 0.000 0.658 160 V HN 0.428 nan 8.190 nan 0.000 0.452 161 E N 0.366 120.441 120.200 -0.209 0.000 2.072 161 E HA -0.272 4.077 4.350 -0.001 0.000 0.191 161 E C 2.282 178.827 176.600 -0.090 0.000 0.985 161 E CA 1.563 57.887 56.400 -0.126 0.000 0.801 161 E CB -0.176 29.462 29.700 -0.104 0.000 0.750 161 E HN 0.535 nan 8.360 nan 0.000 0.452 162 K N 0.050 120.398 120.400 -0.086 0.000 2.057 162 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 162 K C 2.143 178.719 176.600 -0.041 0.000 1.049 162 K CA 1.044 57.300 56.287 -0.051 0.000 0.931 162 K CB 0.106 32.584 32.500 -0.038 0.000 0.714 162 K HN 0.002 nan 8.250 nan 0.000 0.440 163 R N -0.719 119.747 120.500 -0.057 0.000 2.285 163 R HA -0.026 4.314 4.340 -0.001 0.000 0.213 163 R C 1.079 177.366 176.300 -0.021 0.000 1.068 163 R CA 1.085 57.167 56.100 -0.030 0.000 1.004 163 R CB -0.109 30.173 30.300 -0.030 0.000 0.873 163 R HN 0.564 nan 8.270 nan 0.000 0.467 164 G N -0.144 108.634 108.800 -0.037 0.000 2.131 164 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.201 164 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.201 164 G C 0.187 175.076 174.900 -0.017 0.000 1.000 164 G CA 0.023 45.110 45.100 -0.020 0.000 0.680 164 G HN 0.554 nan 8.290 nan 0.000 0.514 165 A N -0.094 122.700 122.820 -0.043 0.000 2.483 165 A HA 0.646 4.966 4.320 -0.001 0.000 0.238 165 A C 1.695 179.259 177.584 -0.032 0.000 1.070 165 A CA 1.295 53.310 52.037 -0.037 0.000 0.770 165 A CB 0.559 19.514 19.000 -0.075 0.000 1.008 165 A HN 1.517 nan 8.150 nan 0.000 0.497 166 G N 0.515 109.306 108.800 -0.015 0.000 2.539 166 G HA2 0.333 4.293 3.960 -0.001 0.000 0.215 166 G HA3 0.333 4.293 3.960 -0.001 0.000 0.215 166 G C 0.397 175.283 174.900 -0.024 0.000 1.141 166 G CA 0.854 45.945 45.100 -0.015 0.000 0.806 166 G HN 0.988 nan 8.290 nan 0.000 0.533 167 E N -1.457 118.726 120.200 -0.029 0.000 2.429 167 E HA 0.570 4.920 4.350 -0.001 0.000 0.280 167 E C -1.906 174.665 176.600 -0.048 0.000 1.068 167 E CA -1.004 55.374 56.400 -0.037 0.000 0.837 167 E CB 1.010 30.696 29.700 -0.024 0.000 1.357 167 E HN -0.004 nan 8.360 nan 0.000 0.455 168 I N 1.580 122.109 120.570 -0.067 0.000 2.439 168 I HA 0.242 4.411 4.170 -0.001 0.000 0.285 168 I C -0.832 175.212 176.117 -0.123 0.000 1.021 168 I CA -1.152 60.093 61.300 -0.092 0.000 1.091 168 I CB 2.114 40.046 38.000 -0.113 0.000 1.242 168 I HN 0.340 nan 8.210 nan 0.000 0.439 169 V N 6.991 126.807 119.914 -0.164 0.000 2.455 169 V HA 0.154 4.273 4.120 -0.001 0.000 0.273 169 V C -0.088 175.721 176.094 -0.474 0.000 1.045 169 V CA -0.361 61.761 62.300 -0.297 0.000 0.976 169 V CB 1.266 32.889 31.823 -0.334 0.000 0.993 169 V HN 0.384 nan 8.190 nan 0.000 0.475 170 L N 5.967 126.982 121.223 -0.346 0.000 2.277 170 L HA 0.739 5.079 4.340 -0.001 0.000 0.284 170 L C 0.560 177.258 176.870 -0.285 0.000 1.028 170 L CA 0.266 54.924 54.840 -0.304 0.000 0.835 170 L CB 0.785 42.727 42.059 -0.195 0.000 1.215 170 L HN 0.643 nan 8.230 nan 0.000 0.425 171 G N 2.447 111.037 108.800 -0.349 0.000 2.347 171 G HA2 0.365 4.324 3.960 -0.001 0.000 0.314 171 G HA3 0.365 4.324 3.960 -0.001 0.000 0.314 171 G C -0.658 174.233 174.900 -0.015 0.000 1.126 171 G CA -0.422 44.627 45.100 -0.086 0.000 0.929 171 G HN 0.561 nan 8.290 nan 0.000 0.441 172 S N 2.685 118.353 115.700 -0.053 0.000 2.416 172 S HA 0.170 4.639 4.470 -0.001 0.000 0.287 172 S C 1.636 176.200 174.600 -0.061 0.000 1.139 172 S CA -0.776 57.390 58.200 -0.056 0.000 1.058 172 S CB 0.075 63.233 63.200 -0.070 0.000 0.967 172 S HN 0.434 nan 8.310 nan 0.000 0.495 173 I N 3.382 123.920 120.570 -0.053 0.000 2.454 173 I HA -0.117 4.053 4.170 -0.001 0.000 0.254 173 I C 1.399 177.450 176.117 -0.110 0.000 1.156 173 I CA 0.832 62.075 61.300 -0.095 0.000 1.433 173 I CB -0.124 37.777 38.000 -0.166 0.000 1.082 173 I HN 0.542 nan 8.210 nan 0.000 0.432 174 D N 0.894 121.241 120.400 -0.088 0.000 2.392 174 D HA -0.081 4.558 4.640 -0.001 0.000 0.228 174 D C 1.699 177.947 176.300 -0.088 0.000 1.003 174 D CA 0.669 54.623 54.000 -0.077 0.000 0.917 174 D CB 0.017 40.795 40.800 -0.037 0.000 0.890 174 D HN 0.303 nan 8.370 nan 0.000 0.532 175 R N -0.107 120.329 120.500 -0.106 0.000 2.509 175 R HA 0.136 4.475 4.340 -0.001 0.000 0.297 175 R C 0.355 176.564 176.300 -0.153 0.000 0.951 175 R CA -0.577 55.440 56.100 -0.138 0.000 1.103 175 R CB -0.104 30.097 30.300 -0.164 0.000 1.283 175 R HN 0.105 nan 8.270 nan 0.000 0.534 176 L N 1.840 122.984 121.223 -0.132 0.000 2.601 176 L HA 0.118 4.458 4.340 -0.001 0.000 0.277 176 L C 0.992 177.794 176.870 -0.114 0.000 1.219 176 L CA 1.502 56.265 54.840 -0.128 0.000 0.915 176 L CB 0.142 42.140 42.059 -0.101 0.000 1.160 176 L HN 0.610 nan 8.230 nan 0.000 0.494 177 G N 2.314 111.043 108.800 -0.118 0.000 2.258 177 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.274 177 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.274 177 G C 0.323 175.160 174.900 -0.105 0.000 1.021 177 G CA 0.710 45.752 45.100 -0.097 0.000 0.798 177 G HN 1.174 nan 8.290 nan 0.000 0.507 178 T N -3.447 111.024 114.554 -0.138 0.000 2.948 178 T HA 0.773 5.123 4.350 -0.001 0.000 0.285 178 T C 0.389 174.987 174.700 -0.169 0.000 1.019 178 T CA -0.595 61.420 62.100 -0.141 0.000 1.013 178 T CB 2.102 70.881 68.868 -0.148 0.000 1.117 178 T HN 0.060 nan 8.240 nan 0.000 0.533 179 K N 0.531 120.843 120.400 -0.147 0.000 2.860 179 K HA 0.203 4.523 4.320 -0.001 0.000 0.204 179 K C 0.811 177.348 176.600 -0.105 0.000 1.127 179 K CA -0.160 56.046 56.287 -0.134 0.000 1.050 179 K CB 0.819 33.277 32.500 -0.071 0.000 0.745 179 K HN 0.718 nan 8.250 nan 0.000 0.459 180 S N -0.485 115.083 115.700 -0.221 0.000 2.539 180 S HA 0.334 4.804 4.470 -0.001 0.000 0.221 180 S C 0.736 174.997 174.600 -0.567 0.000 0.987 180 S CA -0.027 58.040 58.200 -0.222 0.000 0.929 180 S CB 0.806 63.918 63.200 -0.147 0.000 0.832 180 S HN 0.364 nan 8.310 nan 0.000 0.492 181 G N 0.310 108.544 108.800 -0.944 0.000 2.348 181 G HA2 0.176 4.135 3.960 -0.001 0.000 0.606 181 G HA3 0.176 4.135 3.960 -0.001 0.000 0.606 181 G C -1.061 173.477 174.900 -0.602 0.000 1.466 181 G CA -1.222 43.190 45.100 -1.147 0.000 0.950 181 G HN 0.142 nan 8.290 nan 0.000 0.657 182 Y N 0.398 120.439 120.300 -0.432 0.000 2.511 182 Y HA 0.283 4.833 4.550 -0.001 0.000 0.347 182 Y C 1.301 177.064 175.900 -0.228 0.000 1.257 182 Y CA 0.578 58.490 58.100 -0.314 0.000 1.469 182 Y CB 0.672 38.939 38.460 -0.322 0.000 1.353 182 Y HN 0.479 nan 8.280 nan 0.000 0.617 183 D N 1.236 121.634 120.400 -0.003 0.000 2.508 183 D HA 0.008 4.648 4.640 -0.001 0.000 0.224 183 D C 1.079 177.357 176.300 -0.037 0.000 1.171 183 D CA 0.184 54.163 54.000 -0.035 0.000 1.006 183 D CB 0.065 40.835 40.800 -0.049 0.000 1.073 183 D HN 0.734 nan 8.370 nan 0.000 0.513 184 T N -0.278 114.265 114.554 -0.019 0.000 2.833 184 T HA -0.192 4.158 4.350 -0.001 0.000 0.269 184 T C 1.591 176.298 174.700 0.012 0.000 1.054 184 T CA 0.954 63.045 62.100 -0.015 0.000 1.135 184 T CB -0.060 68.809 68.868 0.003 0.000 0.869 184 T HN 0.435 nan 8.240 nan 0.000 0.466 185 E N 0.641 120.869 120.200 0.046 0.000 2.049 185 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 185 E C 2.232 178.891 176.600 0.097 0.000 1.007 185 E CA 1.414 57.883 56.400 0.115 0.000 0.809 185 E CB -0.301 29.505 29.700 0.176 0.000 0.749 185 E HN 0.579 nan 8.360 nan 0.000 0.450 186 M N 0.365 119.921 119.600 -0.074 0.000 2.108 186 M HA -0.190 4.290 4.480 -0.001 0.000 0.261 186 M C 2.127 178.315 176.300 -0.187 0.000 1.066 186 M CA 1.459 56.491 55.300 -0.447 0.000 1.107 186 M CB -0.100 32.182 32.600 -0.529 0.000 1.356 186 M HN 0.174 nan 8.290 nan 0.000 0.406 187 I N -0.127 120.375 120.570 -0.113 0.000 2.099 187 I HA -0.359 3.810 4.170 -0.001 0.000 0.239 187 I C 2.418 178.520 176.117 -0.026 0.000 1.066 187 I CA 1.624 62.873 61.300 -0.085 0.000 1.324 187 I CB -0.506 37.431 38.000 -0.105 0.000 1.037 187 I HN 0.280 nan 8.210 nan 0.000 0.401 188 R N -0.100 120.408 120.500 0.014 0.000 2.105 188 R HA -0.216 4.123 4.340 -0.001 0.000 0.239 188 R C 2.330 178.672 176.300 0.069 0.000 1.135 188 R CA 1.765 57.889 56.100 0.041 0.000 0.967 188 R CB -0.610 29.728 30.300 0.064 0.000 0.861 188 R HN 0.290 nan 8.270 nan 0.000 0.442 189 F N 0.953 120.887 119.950 -0.027 0.000 2.102 189 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 189 F C 1.951 177.733 175.800 -0.030 0.000 1.105 189 F CA 1.400 59.405 58.000 0.007 0.000 1.239 189 F CB -0.106 38.909 39.000 0.025 0.000 0.991 189 F HN -0.272 nan 8.300 nan 0.000 0.474 190 V N 0.428 120.337 119.914 -0.009 0.000 2.591 190 V HA -0.173 3.946 4.120 -0.001 0.000 0.249 190 V C 2.374 178.397 176.094 -0.118 0.000 1.053 190 V CA 1.644 63.892 62.300 -0.087 0.000 1.068 190 V CB -0.701 31.109 31.823 -0.022 0.000 0.689 190 V HN 0.237 nan 8.190 nan 0.000 0.462 191 R N 1.906 122.355 120.500 -0.085 0.000 2.096 191 R HA -0.133 4.206 4.340 -0.001 0.000 0.240 191 R C -0.242 176.010 176.300 -0.079 0.000 1.139 191 R CA 2.345 58.404 56.100 -0.068 0.000 0.952 191 R CB -1.729 28.547 30.300 -0.040 0.000 0.854 191 R HN 0.467 nan 8.270 nan 0.000 0.436 192 P HA -0.043 nan 4.420 nan 0.000 0.237 192 P C 0.697 177.933 177.300 -0.108 0.000 1.178 192 P CA 0.971 64.016 63.100 -0.093 0.000 0.766 192 P CB 0.059 31.701 31.700 -0.097 0.000 0.876 193 L N -1.685 119.456 121.223 -0.137 0.000 2.446 193 L HA 0.138 4.477 4.340 -0.001 0.000 0.219 193 L C 1.173 177.987 176.870 -0.093 0.000 1.116 193 L CA 0.699 55.461 54.840 -0.130 0.000 0.844 193 L CB -0.135 41.819 42.059 -0.175 0.000 0.970 193 L HN 0.013 nan 8.230 nan 0.000 0.457 194 T N -1.589 112.914 114.554 -0.085 0.000 2.933 194 T HA 0.218 4.568 4.350 -0.001 0.000 0.305 194 T C 0.692 175.355 174.700 -0.061 0.000 1.092 194 T CA -0.207 61.848 62.100 -0.075 0.000 1.008 194 T CB 1.650 70.467 68.868 -0.085 0.000 1.102 194 T HN 0.139 nan 8.240 nan 0.000 0.469 195 T N 2.495 117.017 114.554 -0.054 0.000 3.107 195 T HA 0.358 4.707 4.350 -0.001 0.000 0.249 195 T C 0.892 175.568 174.700 -0.042 0.000 1.096 195 T CA -0.155 61.920 62.100 -0.043 0.000 1.012 195 T CB -0.349 68.497 68.868 -0.036 0.000 0.977 195 T HN 0.452 nan 8.240 nan 0.000 0.527 196 L N 1.781 122.974 121.223 -0.051 0.000 2.452 196 L HA 0.368 4.707 4.340 -0.001 0.000 0.267 196 L C -2.160 174.685 176.870 -0.043 0.000 1.188 196 L CA -2.403 52.408 54.840 -0.049 0.000 0.821 196 L CB 0.189 42.210 42.059 -0.064 0.000 1.102 196 L HN -0.014 nan 8.230 nan 0.000 0.470 197 P HA 0.109 nan 4.420 nan 0.000 0.265 197 P C -0.835 176.442 177.300 -0.038 0.000 1.193 197 P CA 0.387 63.472 63.100 -0.025 0.000 0.765 197 P CB 0.404 32.096 31.700 -0.014 0.000 0.823 198 I N 4.119 124.667 120.570 -0.036 0.000 2.362 198 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 198 I C -0.065 176.011 176.117 -0.068 0.000 0.994 198 I CA -0.687 60.574 61.300 -0.065 0.000 1.158 198 I CB 1.175 39.129 38.000 -0.076 0.000 1.315 198 I HN 0.132 nan 8.210 nan 0.000 0.451 199 I N 6.190 126.702 120.570 -0.097 0.000 2.312 199 I HA 0.401 4.570 4.170 -0.001 0.000 0.290 199 I C 0.529 176.533 176.117 -0.189 0.000 1.008 199 I CA -0.044 61.189 61.300 -0.112 0.000 1.226 199 I CB 1.521 39.475 38.000 -0.077 0.000 1.371 199 I HN 0.568 nan 8.210 nan 0.000 0.468 200 A N 5.585 128.219 122.820 -0.310 0.000 2.409 200 A HA 0.520 4.840 4.320 -0.001 0.000 0.267 200 A C -0.654 176.769 177.584 -0.269 0.000 1.127 200 A CA 0.149 51.912 52.037 -0.456 0.000 0.795 200 A CB -0.129 18.287 19.000 -0.974 0.000 1.061 200 A HN 0.746 nan 8.150 nan 0.000 0.502 201 H N 1.550 120.528 119.070 -0.155 0.000 2.894 201 H HA 0.634 5.189 4.556 -0.001 0.000 0.367 201 H C -0.773 174.614 175.328 0.097 0.000 1.144 201 H CA -0.402 55.674 56.048 0.047 0.000 1.180 201 H CB 0.805 30.559 29.762 -0.013 0.000 1.758 201 H HN 0.880 nan 8.280 nan 0.000 0.541 202 R N 2.765 123.052 120.500 -0.354 0.000 1.317 202 R HA -0.035 4.305 4.340 -0.001 0.000 0.418 202 R C 0.265 176.380 176.300 -0.309 0.000 1.296 202 R CA 0.844 56.715 56.100 -0.383 0.000 0.915 202 R CB -1.569 28.521 30.300 -0.351 0.000 2.946 202 R HN 1.309 nan 8.270 nan 0.000 0.503 203 G N -0.172 108.353 108.800 -0.458 0.000 2.551 203 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.186 203 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.186 203 G C 0.133 174.605 174.900 -0.713 0.000 1.002 203 G CA -0.013 44.770 45.100 -0.528 0.000 0.723 203 G HN 1.145 nan 8.290 nan 0.000 0.481 204 A N 0.580 122.822 122.820 -0.965 0.000 2.511 204 A HA 0.638 4.958 4.320 -0.001 0.000 0.242 204 A C 1.431 178.858 177.584 -0.261 0.000 1.069 204 A CA 1.614 53.160 52.037 -0.820 0.000 0.763 204 A CB 0.655 19.096 19.000 -0.930 0.000 1.001 204 A HN 1.627 nan 8.150 nan 0.000 0.498 205 G N 1.546 110.419 108.800 0.122 0.000 2.512 205 G HA2 0.315 4.275 3.960 -0.001 0.000 0.193 205 G HA3 0.315 4.275 3.960 -0.001 0.000 0.193 205 G C 0.306 175.203 174.900 -0.006 0.000 1.278 205 G CA 0.420 45.562 45.100 0.069 0.000 0.722 205 G HN 0.901 nan 8.290 nan 0.000 0.925 206 K N -0.868 119.453 120.400 -0.132 0.000 2.495 206 K HA 0.584 4.904 4.320 -0.001 0.000 0.268 206 K C 0.701 177.232 176.600 -0.116 0.000 1.008 206 K CA -0.913 55.229 56.287 -0.241 0.000 0.882 206 K CB 1.231 33.497 32.500 -0.390 0.000 1.443 206 K HN -0.099 nan 8.250 nan 0.000 0.447 207 M N 0.850 120.347 119.600 -0.172 0.000 2.082 207 M HA -0.193 4.287 4.480 -0.001 0.000 0.258 207 M C 1.229 177.492 176.300 -0.062 0.000 1.069 207 M CA 2.047 57.236 55.300 -0.184 0.000 1.102 207 M CB -0.452 31.782 32.600 -0.610 0.000 1.336 207 M HN 0.704 nan 8.290 nan 0.000 0.404 208 E N -0.574 119.476 120.200 -0.251 0.000 2.209 208 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 208 E C 1.583 178.299 176.600 0.194 0.000 0.993 208 E CA 1.227 57.635 56.400 0.013 0.000 0.819 208 E CB -0.435 29.231 29.700 -0.057 0.000 0.745 208 E HN 0.644 nan 8.360 nan 0.000 0.477 209 H N -1.450 117.716 119.070 0.159 0.000 2.387 209 H HA -0.075 4.480 4.556 -0.000 0.000 0.299 209 H C 1.415 176.833 175.328 0.150 0.000 1.090 209 H CA 0.902 56.997 56.048 0.078 0.000 1.332 209 H CB -0.058 29.618 29.762 -0.144 0.000 1.386 209 H HN 0.170 nan 8.280 nan 0.000 0.516 210 F N -0.079 120.041 119.950 0.284 0.000 2.163 210 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 210 F C 2.330 178.197 175.800 0.111 0.000 1.094 210 F CA 0.272 58.370 58.000 0.164 0.000 1.290 210 F CB -0.202 38.956 39.000 0.262 0.000 1.017 210 F HN 0.096 nan 8.300 nan 0.000 0.483 211 L N 0.847 122.372 121.223 0.504 0.000 1.989 211 L HA -0.240 4.099 4.340 -0.001 0.000 0.211 211 L C 2.112 179.140 176.870 0.264 0.000 1.071 211 L CA 1.929 57.026 54.840 0.428 0.000 0.749 211 L CB -0.957 41.357 42.059 0.426 0.000 0.890 211 L HN 0.164 nan 8.230 nan 0.000 0.431 212 E N -0.452 119.872 120.200 0.207 0.000 2.070 212 E HA -0.275 4.075 4.350 -0.001 0.000 0.197 212 E C 2.127 178.755 176.600 0.048 0.000 1.004 212 E CA 1.396 57.873 56.400 0.127 0.000 0.805 212 E CB -0.422 29.359 29.700 0.135 0.000 0.744 212 E HN 0.675 nan 8.360 nan 0.000 0.451 213 A N 0.651 123.441 122.820 -0.049 0.000 1.930 213 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 213 A C 1.856 179.294 177.584 -0.244 0.000 1.175 213 A CA 1.048 52.928 52.037 -0.261 0.000 0.627 213 A CB -0.580 18.031 19.000 -0.648 0.000 0.815 213 A HN 0.137 nan 8.150 nan 0.000 0.443 214 F N 0.164 120.127 119.950 0.022 0.000 2.146 214 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 214 F C 2.115 177.928 175.800 0.023 0.000 1.096 214 F CA 0.799 58.814 58.000 0.026 0.000 1.275 214 F CB -0.890 38.151 39.000 0.068 0.000 1.008 214 F HN 0.073 nan 8.300 nan 0.000 0.480 215 L N -0.245 121.100 121.223 0.202 0.000 2.081 215 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 215 L C 2.571 179.485 176.870 0.074 0.000 1.080 215 L CA 1.308 56.219 54.840 0.119 0.000 0.754 215 L CB -1.063 41.057 42.059 0.101 0.000 0.893 215 L HN 0.168 nan 8.230 nan 0.000 0.433 216 A N -0.672 122.177 122.820 0.047 0.000 2.172 216 A HA 0.110 4.430 4.320 -0.001 0.000 0.216 216 A C 1.771 179.362 177.584 0.012 0.000 1.154 216 A CA 1.198 53.245 52.037 0.016 0.000 0.701 216 A CB -0.443 18.545 19.000 -0.021 0.000 0.789 216 A HN 0.605 nan 8.150 nan 0.000 0.465 217 G N -2.804 106.019 108.800 0.039 0.000 2.154 217 G HA2 0.199 4.159 3.960 -0.001 0.000 0.186 217 G HA3 0.199 4.159 3.960 -0.001 0.000 0.186 217 G C 0.288 175.210 174.900 0.038 0.000 1.000 217 G CA 0.098 45.221 45.100 0.037 0.000 0.664 217 G HN 1.481 nan 8.290 nan 0.000 0.513 218 A N 0.159 123.002 122.820 0.038 0.000 2.425 218 A HA 0.589 4.909 4.320 -0.001 0.000 0.249 218 A C 1.032 178.743 177.584 0.211 0.000 1.084 218 A CA 0.624 52.669 52.037 0.013 0.000 0.781 218 A CB 0.373 19.253 19.000 -0.200 0.000 1.019 218 A HN 0.197 nan 8.150 nan 0.000 0.490 219 D N 0.482 120.966 120.400 0.139 0.000 2.327 219 D HA 0.305 4.945 4.640 -0.001 0.000 0.205 219 D C 0.579 177.043 176.300 0.273 0.000 0.989 219 D CA 1.446 55.542 54.000 0.161 0.000 0.873 219 D CB 0.471 41.305 40.800 0.057 0.000 0.955 219 D HN 0.677 nan 8.370 nan 0.000 0.515 220 A N 0.146 123.133 122.820 0.277 0.000 2.606 220 A HA 0.724 5.043 4.320 -0.001 0.000 0.293 220 A C -1.626 175.987 177.584 0.048 0.000 1.082 220 A CA -0.455 51.760 52.037 0.297 0.000 0.685 220 A CB 1.998 21.078 19.000 0.134 0.000 1.284 220 A HN 0.021 nan 8.150 nan 0.000 0.408 221 A N 0.960 123.823 122.820 0.073 0.000 2.398 221 A HA 0.752 5.071 4.320 -0.001 0.000 0.301 221 A C -0.696 177.001 177.584 0.189 0.000 1.041 221 A CA -0.494 51.439 52.037 -0.173 0.000 0.711 221 A CB 1.280 20.007 19.000 -0.455 0.000 1.240 221 A HN 0.863 nan 8.150 nan 0.000 0.420 222 K N 1.699 122.192 120.400 0.156 0.000 2.324 222 K HA 0.819 5.139 4.320 -0.001 0.000 0.253 222 K C -0.703 176.109 176.600 0.354 0.000 0.932 222 K CA -0.284 56.160 56.287 0.261 0.000 0.799 222 K CB 1.899 34.460 32.500 0.101 0.000 1.154 222 K HN 1.131 nan 8.250 nan 0.000 0.425 223 A N 2.641 125.656 122.820 0.325 0.000 2.583 223 A HA 0.528 4.848 4.320 -0.001 0.000 0.289 223 A C -1.230 176.359 177.584 0.009 0.000 1.151 223 A CA -0.485 51.599 52.037 0.078 0.000 0.695 223 A CB 1.440 20.299 19.000 -0.235 0.000 1.290 223 A HN 0.887 nan 8.150 nan 0.000 0.419 224 D N -1.359 118.956 120.400 -0.142 0.000 2.973 224 D HA 0.086 4.726 4.640 -0.001 0.000 0.187 224 D C 1.689 177.678 176.300 -0.518 0.000 1.467 224 D CA 1.144 55.009 54.000 -0.224 0.000 1.515 224 D CB -0.612 40.269 40.800 0.135 0.000 1.182 224 D HN 0.591 nan 8.370 nan 0.000 0.213 225 S N 0.547 116.214 115.700 -0.054 0.000 2.387 225 S HA -0.181 4.289 4.470 -0.001 0.000 0.230 225 S C 2.193 176.835 174.600 0.070 0.000 1.035 225 S CA 1.199 59.497 58.200 0.163 0.000 1.014 225 S CB -1.044 62.345 63.200 0.316 0.000 0.836 225 S HN 0.199 nan 8.310 nan 0.000 0.466 226 V N 0.644 120.488 119.914 -0.116 0.000 2.453 226 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 226 V C 2.148 178.158 176.094 -0.140 0.000 1.068 226 V CA 1.975 64.169 62.300 -0.176 0.000 1.070 226 V CB -0.865 30.769 31.823 -0.315 0.000 0.664 226 V HN 0.507 nan 8.190 nan 0.000 0.461 227 F N -0.525 119.386 119.950 -0.065 0.000 2.262 227 F HA 0.096 4.623 4.527 -0.001 0.000 0.292 227 F C 2.330 178.207 175.800 0.127 0.000 1.081 227 F CA 1.031 59.049 58.000 0.030 0.000 1.355 227 F CB -1.190 37.771 39.000 -0.065 0.000 1.069 227 F HN 0.277 nan 8.300 nan 0.000 0.506 228 H N -1.791 117.436 119.070 0.261 0.000 2.387 228 H HA -0.107 4.448 4.556 -0.001 0.000 0.299 228 H C 1.260 176.229 175.328 -0.598 0.000 1.090 228 H CA 1.547 57.525 56.048 -0.117 0.000 1.332 228 H CB -0.307 29.265 29.762 -0.316 0.000 1.386 228 H HN 0.180 nan 8.280 nan 0.000 0.516 229 F N -0.229 119.767 119.950 0.077 0.000 2.664 229 F HA 0.252 4.778 4.527 -0.001 0.000 0.303 229 F C 0.420 176.171 175.800 -0.082 0.000 1.092 229 F CA -0.276 57.702 58.000 -0.037 0.000 1.305 229 F CB 0.432 39.433 39.000 0.003 0.000 1.054 229 F HN -0.134 nan 8.300 nan 0.000 0.565 230 R N 0.047 120.556 120.500 0.016 0.000 3.651 230 R HA -0.241 4.099 4.340 -0.001 0.000 0.292 230 R C 0.813 177.156 176.300 0.073 0.000 1.161 230 R CA 0.754 56.864 56.100 0.016 0.000 0.787 230 R CB -2.290 27.933 30.300 -0.129 0.000 1.249 230 R HN 0.457 nan 8.270 nan 0.000 0.476 231 E N 0.275 120.525 120.200 0.084 0.000 2.150 231 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 231 E C 0.525 177.153 176.600 0.047 0.000 0.985 231 E CA 0.909 57.339 56.400 0.050 0.000 0.814 231 E CB 0.161 29.878 29.700 0.028 0.000 0.752 231 E HN 0.407 nan 8.360 nan 0.000 0.466 232 I N 1.213 121.837 120.570 0.089 0.000 2.418 232 I HA 0.142 4.312 4.170 -0.001 0.000 0.287 232 I C -0.775 175.485 176.117 0.238 0.000 1.008 232 I CA -0.894 60.477 61.300 0.118 0.000 1.104 232 I CB 1.841 39.895 38.000 0.090 0.000 1.264 232 I HN -0.150 nan 8.210 nan 0.000 0.438 233 D N 4.581 125.082 120.400 0.168 0.000 2.383 233 D HA 0.132 4.772 4.640 -0.001 0.000 0.252 233 D C 0.991 177.364 176.300 0.122 0.000 1.166 233 D CA -0.130 53.980 54.000 0.184 0.000 0.879 233 D CB 1.595 42.476 40.800 0.134 0.000 1.164 233 D HN 0.272 nan 8.370 nan 0.000 0.462 234 V N 4.119 124.078 119.914 0.074 0.000 2.332 234 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 234 V C 2.357 178.403 176.094 -0.080 0.000 1.055 234 V CA 1.992 64.221 62.300 -0.118 0.000 1.038 234 V CB -0.634 31.024 31.823 -0.275 0.000 0.651 234 V HN 0.589 nan 8.190 nan 0.000 0.450 235 R N 0.630 121.109 120.500 -0.035 0.000 2.073 235 R HA -0.106 4.234 4.340 -0.001 0.000 0.229 235 R C 2.100 178.406 176.300 0.011 0.000 1.120 235 R CA 1.756 57.841 56.100 -0.025 0.000 0.967 235 R CB -0.632 29.655 30.300 -0.022 0.000 0.862 235 R HN 0.568 nan 8.270 nan 0.000 0.436 236 E N 0.031 120.252 120.200 0.035 0.000 2.065 236 E HA -0.243 4.106 4.350 -0.001 0.000 0.201 236 E C 1.816 178.464 176.600 0.080 0.000 1.016 236 E CA 1.706 58.141 56.400 0.058 0.000 0.818 236 E CB -0.305 29.429 29.700 0.057 0.000 0.749 236 E HN 0.231 nan 8.360 nan 0.000 0.453 237 L N 1.548 122.796 121.223 0.042 0.000 1.990 237 L HA -0.266 4.074 4.340 -0.001 0.000 0.213 237 L C 1.960 178.890 176.870 0.101 0.000 1.072 237 L CA 2.014 56.875 54.840 0.035 0.000 0.755 237 L CB -0.275 41.721 42.059 -0.106 0.000 0.889 237 L HN -0.058 nan 8.230 nan 0.000 0.432 238 K N -0.723 119.696 120.400 0.031 0.000 2.097 238 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 238 K C 2.027 178.645 176.600 0.030 0.000 1.049 238 K CA 1.806 58.106 56.287 0.023 0.000 0.933 238 K CB -0.131 32.355 32.500 -0.024 0.000 0.717 238 K HN 0.485 nan 8.250 nan 0.000 0.442 239 E N -0.372 119.850 120.200 0.037 0.000 2.077 239 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 239 E C 1.792 178.406 176.600 0.024 0.000 0.989 239 E CA 1.206 57.618 56.400 0.020 0.000 0.800 239 E CB -0.151 29.564 29.700 0.025 0.000 0.746 239 E HN 0.315 nan 8.360 nan 0.000 0.452 240 Y N 1.381 121.682 120.300 0.002 0.000 2.097 240 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 240 Y C 1.879 177.829 175.900 0.083 0.000 1.152 240 Y CA 1.635 59.763 58.100 0.047 0.000 1.136 240 Y CB -0.251 38.266 38.460 0.094 0.000 0.975 240 Y HN -0.053 nan 8.280 nan 0.000 0.498 241 L N -0.012 121.242 121.223 0.052 0.000 2.056 241 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 241 L C 2.499 179.320 176.870 -0.082 0.000 1.078 241 L CA 1.649 56.499 54.840 0.016 0.000 0.749 241 L CB -0.602 41.568 42.059 0.183 0.000 0.901 241 L HN 0.092 nan 8.230 nan 0.000 0.433 242 K N 0.990 121.339 120.400 -0.085 0.000 2.063 242 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 242 K C 2.079 178.578 176.600 -0.169 0.000 1.048 242 K CA 1.523 57.746 56.287 -0.105 0.000 0.928 242 K CB -0.186 32.266 32.500 -0.081 0.000 0.713 242 K HN 0.066 nan 8.250 nan 0.000 0.442 243 K N -0.594 119.643 120.400 -0.273 0.000 2.113 243 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 243 K C 0.644 176.921 176.600 -0.539 0.000 1.047 243 K CA 1.507 57.529 56.287 -0.441 0.000 0.928 243 K CB -0.101 32.026 32.500 -0.621 0.000 0.716 243 K HN 0.341 nan 8.250 nan 0.000 0.446 244 H N -1.172 117.762 119.070 -0.226 0.000 2.524 244 H HA 0.183 4.738 4.556 -0.001 0.000 0.299 244 H C 0.734 176.000 175.328 -0.102 0.000 1.074 244 H CA 0.560 56.497 56.048 -0.186 0.000 1.115 244 H CB 0.706 30.292 29.762 -0.294 0.000 1.522 244 H HN 0.546 nan 8.280 nan 0.000 0.543 245 G N 0.866 109.641 108.800 -0.042 0.000 2.148 245 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 245 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 245 G C 0.267 175.149 174.900 -0.030 0.000 0.981 245 G CA 0.343 45.425 45.100 -0.029 0.000 0.670 245 G HN 0.258 nan 8.290 nan 0.000 0.528 246 V N 0.762 120.655 119.914 -0.036 0.000 2.530 246 V HA 0.361 4.480 4.120 -0.001 0.000 0.282 246 V C 0.769 176.792 176.094 -0.118 0.000 1.048 246 V CA -0.418 61.838 62.300 -0.073 0.000 0.997 246 V CB 1.577 33.371 31.823 -0.050 0.000 0.987 246 V HN 0.380 nan 8.190 nan 0.000 0.477 247 N N 4.673 123.284 118.700 -0.150 0.000 2.508 247 N HA 0.271 5.011 4.740 -0.001 0.000 0.253 247 N C -0.637 174.771 175.510 -0.171 0.000 1.145 247 N CA -0.201 52.769 53.050 -0.133 0.000 0.973 247 N CB 0.459 38.881 38.487 -0.109 0.000 1.305 247 N HN 0.587 nan 8.380 nan 0.000 0.506 248 V N 1.186 121.017 119.914 -0.138 0.000 2.667 248 V HA 0.594 4.714 4.120 -0.001 0.000 0.308 248 V C 0.457 176.500 176.094 -0.085 0.000 1.048 248 V CA -1.269 60.955 62.300 -0.126 0.000 0.928 248 V CB 1.737 33.501 31.823 -0.097 0.000 1.004 248 V HN 0.387 nan 8.190 nan 0.000 0.444 249 R N 3.344 123.800 120.500 -0.072 0.000 2.291 249 R HA 0.434 4.774 4.340 -0.001 0.000 0.333 249 R C -1.048 175.220 176.300 -0.053 0.000 1.082 249 R CA -0.003 56.063 56.100 -0.057 0.000 0.948 249 R CB -0.077 30.194 30.300 -0.049 0.000 1.009 249 R HN 0.959 nan 8.270 nan 0.000 0.460 250 L N 0.000 121.193 121.223 -0.050 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 250 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 250 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502