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 1gx3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AMDLGGYLTR IGLDGRPRPD LGTLHAIVAA HNRSIPFENL DPLLGIPVAD DATA SEQUENCE LSAEALFAKL VDRRRGGYCY EHNGLLGYVL EELGFEVERL SGRVVWMRAD DATA SEQUENCE DAPLPAQTHN VLSVAVPGAD GRYLVDVGFG GQTLTSPIRL EAGPVQQTRH DATA SEQUENCE EPYRLTRHGD DHTLAAQVRG EWQPLYTFTT EPRPRIDLEV GSWYVSTHPG DATA SEQUENCE SHFVTGLTVA VVTDDARYNL RGRNLAVHRS GATEHIRFDS AAQVLDAIVN DATA SEQUENCE RFGIDLGDLA GRDVQARVAE VLDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.546 177.584 -0.063 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 3 M N 1.042 120.592 119.600 -0.083 0.000 2.095 3 M HA 0.058 4.538 4.480 -0.000 0.000 0.254 3 M C 0.066 176.293 176.300 -0.121 0.000 1.249 3 M CA 0.949 56.160 55.300 -0.149 0.000 1.084 3 M CB 0.173 32.668 32.600 -0.176 0.000 1.327 3 M HN 0.734 nan 8.290 nan 0.000 0.416 4 D N 0.774 121.067 120.400 -0.179 0.000 2.476 4 D HA 0.310 4.950 4.640 -0.000 0.000 0.251 4 D C -0.370 175.888 176.300 -0.069 0.000 1.291 4 D CA -0.197 53.744 54.000 -0.098 0.000 0.939 4 D CB 0.960 41.706 40.800 -0.090 0.000 1.221 4 D HN 0.493 nan 8.370 nan 0.000 0.567 5 L N 2.526 123.780 121.223 0.052 0.000 2.607 5 L HA 0.261 4.601 4.340 -0.000 0.000 0.228 5 L C 2.352 179.356 176.870 0.223 0.000 1.123 5 L CA 0.039 55.002 54.840 0.205 0.000 0.890 5 L CB 0.328 42.523 42.059 0.226 0.000 1.103 5 L HN 0.425 nan 8.230 nan 0.000 0.468 6 G N 1.163 110.040 108.800 0.127 0.000 2.553 6 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.218 6 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.218 6 G C 1.571 176.545 174.900 0.122 0.000 1.195 6 G CA 0.999 46.162 45.100 0.104 0.000 0.779 6 G HN 0.447 nan 8.290 nan 0.000 0.577 7 G N -0.271 108.609 108.800 0.133 0.000 2.469 7 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.219 7 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.219 7 G C 1.703 176.708 174.900 0.174 0.000 1.150 7 G CA 1.293 46.475 45.100 0.136 0.000 0.763 7 G HN 0.511 nan 8.290 nan 0.000 0.561 8 Y N 0.903 121.307 120.300 0.174 0.000 2.242 8 Y HA 0.075 4.625 4.550 -0.000 0.000 0.291 8 Y C 2.529 178.488 175.900 0.097 0.000 1.137 8 Y CA 1.160 59.353 58.100 0.154 0.000 1.181 8 Y CB -0.128 38.485 38.460 0.254 0.000 0.989 8 Y HN 0.115 nan 8.280 nan 0.000 0.527 9 L N -0.864 120.445 121.223 0.143 0.000 2.056 9 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 9 L C 2.319 179.162 176.870 -0.046 0.000 1.078 9 L CA 1.773 56.639 54.840 0.043 0.000 0.749 9 L CB -0.829 41.312 42.059 0.138 0.000 0.901 9 L HN 0.183 nan 8.230 nan 0.000 0.433 10 T N -0.945 113.601 114.554 -0.014 0.000 2.746 10 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 10 T C 1.971 176.626 174.700 -0.076 0.000 1.039 10 T CA 1.435 63.518 62.100 -0.027 0.000 1.142 10 T CB -0.206 68.662 68.868 -0.000 0.000 0.866 10 T HN 0.160 nan 8.240 nan 0.000 0.444 11 R N 1.779 122.207 120.500 -0.121 0.000 2.096 11 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 11 R C 2.084 178.249 176.300 -0.225 0.000 1.127 11 R CA 1.258 57.260 56.100 -0.164 0.000 0.968 11 R CB -0.574 29.610 30.300 -0.193 0.000 0.861 11 R HN 0.665 nan 8.270 nan 0.000 0.440 12 I N -3.251 117.124 120.570 -0.324 0.000 3.875 12 I HA 0.443 4.613 4.170 -0.000 0.000 0.329 12 I C 0.545 176.589 176.117 -0.121 0.000 1.295 12 I CA 0.304 61.448 61.300 -0.260 0.000 1.129 12 I CB 0.309 38.091 38.000 -0.362 0.000 1.008 12 I HN 0.232 nan 8.210 nan 0.000 0.413 13 G N 2.465 111.211 108.800 -0.090 0.000 2.289 13 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.280 13 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.280 13 G C -0.419 174.474 174.900 -0.011 0.000 1.089 13 G CA 0.207 45.285 45.100 -0.037 0.000 0.939 13 G HN 0.439 nan 8.290 nan 0.000 0.499 14 L N -0.712 120.508 121.223 -0.004 0.000 2.341 14 L HA 0.564 4.903 4.340 -0.000 0.000 0.267 14 L C 0.710 177.602 176.870 0.036 0.000 1.009 14 L CA -1.208 53.650 54.840 0.030 0.000 0.819 14 L CB 1.542 43.635 42.059 0.057 0.000 1.323 14 L HN 0.079 nan 8.230 nan 0.000 0.425 15 D N 0.954 121.379 120.400 0.042 0.000 2.458 15 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 15 D C 0.739 177.069 176.300 0.049 0.000 1.221 15 D CA 0.568 54.592 54.000 0.039 0.000 0.985 15 D CB 0.200 41.019 40.800 0.031 0.000 1.050 15 D HN 0.662 nan 8.370 nan 0.000 0.411 16 G N 0.241 109.069 108.800 0.048 0.000 2.570 16 G HA2 0.200 4.160 3.960 -0.000 0.000 0.276 16 G HA3 0.200 4.160 3.960 -0.000 0.000 0.276 16 G C 0.022 174.962 174.900 0.067 0.000 1.346 16 G CA -0.348 44.781 45.100 0.049 0.000 1.034 16 G HN 0.286 nan 8.290 nan 0.000 0.512 17 R N 0.423 120.961 120.500 0.064 0.000 2.204 17 R HA 0.394 4.733 4.340 -0.000 0.000 0.341 17 R C -2.575 173.770 176.300 0.074 0.000 1.035 17 R CA -1.205 54.943 56.100 0.080 0.000 0.887 17 R CB 0.661 31.002 30.300 0.068 0.000 1.114 17 R HN 0.136 nan 8.270 nan 0.000 0.473 18 P HA -0.017 nan 4.420 nan 0.000 0.266 18 P C -0.495 176.845 177.300 0.066 0.000 1.193 18 P CA -0.068 63.090 63.100 0.097 0.000 0.770 18 P CB 0.530 32.322 31.700 0.153 0.000 0.836 19 R N 3.204 123.722 120.500 0.031 0.000 2.615 19 R HA 0.227 4.567 4.340 -0.000 0.000 0.270 19 R C -2.011 174.223 176.300 -0.110 0.000 1.081 19 R CA -1.392 54.685 56.100 -0.038 0.000 1.154 19 R CB -0.036 30.244 30.300 -0.035 0.000 1.063 19 R HN 0.358 nan 8.270 nan 0.000 0.519 20 P HA 0.135 nan 4.420 nan 0.000 0.219 20 P C -1.626 175.264 177.300 -0.683 0.000 1.847 20 P CA -0.264 62.266 63.100 -0.950 0.000 1.059 20 P CB 0.083 31.164 31.700 -1.033 0.000 1.900 21 D N 0.019 120.296 120.400 -0.206 0.000 2.714 21 D HA 0.196 4.836 4.640 -0.000 0.000 0.278 21 D C 0.851 177.265 176.300 0.191 0.000 1.102 21 D CA -0.859 53.133 54.000 -0.012 0.000 1.108 21 D CB 0.192 40.987 40.800 -0.008 0.000 1.444 21 D HN -0.158 nan 8.370 nan 0.000 0.568 22 L N 0.442 121.722 121.223 0.095 0.000 2.083 22 L HA 0.158 4.498 4.340 -0.000 0.000 0.209 22 L C 2.059 179.022 176.870 0.155 0.000 1.083 22 L CA 2.410 57.276 54.840 0.043 0.000 0.752 22 L CB -1.078 40.944 42.059 -0.061 0.000 0.899 22 L HN 0.716 nan 8.230 nan 0.000 0.433 23 G N -2.131 106.736 108.800 0.112 0.000 2.418 23 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 23 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 23 G C 1.497 176.487 174.900 0.149 0.000 1.158 23 G CA 1.116 46.276 45.100 0.101 0.000 0.771 23 G HN 0.394 nan 8.290 nan 0.000 0.545 24 T N 0.865 115.518 114.554 0.164 0.000 2.788 24 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 24 T C 2.232 177.029 174.700 0.161 0.000 1.044 24 T CA 1.189 63.401 62.100 0.187 0.000 1.139 24 T CB -0.203 68.823 68.868 0.262 0.000 0.867 24 T HN 0.131 nan 8.240 nan 0.000 0.454 25 L N 0.505 121.805 121.223 0.130 0.000 2.131 25 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 25 L C 2.275 179.091 176.870 -0.090 0.000 1.092 25 L CA 1.804 56.580 54.840 -0.107 0.000 0.759 25 L CB -0.609 41.286 42.059 -0.273 0.000 0.903 25 L HN 0.398 nan 8.230 nan 0.000 0.435 26 H N -1.101 117.947 119.070 -0.037 0.000 2.395 26 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 26 H C 2.088 177.424 175.328 0.014 0.000 1.070 26 H CA 1.157 57.195 56.048 -0.018 0.000 1.356 26 H CB 0.083 29.840 29.762 -0.008 0.000 1.401 26 H HN 0.498 nan 8.280 nan 0.000 0.524 27 A N 1.207 124.121 122.820 0.157 0.000 1.877 27 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 27 A C 2.559 180.204 177.584 0.102 0.000 1.186 27 A CA 1.243 53.350 52.037 0.116 0.000 0.620 27 A CB -0.729 18.335 19.000 0.108 0.000 0.822 27 A HN 0.257 nan 8.150 nan 0.000 0.443 28 I N -0.630 119.997 120.570 0.095 0.000 2.252 28 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 28 I C 2.351 178.542 176.117 0.124 0.000 1.102 28 I CA 0.883 62.257 61.300 0.122 0.000 1.385 28 I CB -0.332 37.740 38.000 0.121 0.000 1.064 28 I HN 0.140 nan 8.210 nan 0.000 0.414 29 V N 1.226 121.165 119.914 0.041 0.000 2.282 29 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 29 V C 2.736 178.887 176.094 0.095 0.000 1.057 29 V CA 2.225 64.538 62.300 0.022 0.000 1.032 29 V CB -1.048 30.721 31.823 -0.089 0.000 0.645 29 V HN 0.519 nan 8.190 nan 0.000 0.447 30 A N -0.283 122.595 122.820 0.097 0.000 1.902 30 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 30 A C 2.425 180.080 177.584 0.119 0.000 1.181 30 A CA 2.104 54.211 52.037 0.118 0.000 0.623 30 A CB -0.815 18.253 19.000 0.114 0.000 0.818 30 A HN 0.582 nan 8.150 nan 0.000 0.443 31 A N -0.962 121.922 122.820 0.107 0.000 1.877 31 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 31 A C 2.001 179.630 177.584 0.076 0.000 1.186 31 A CA 2.085 54.165 52.037 0.073 0.000 0.620 31 A CB -0.997 18.036 19.000 0.055 0.000 0.822 31 A HN 0.775 nan 8.150 nan 0.000 0.443 32 H N 0.340 119.442 119.070 0.053 0.000 2.265 32 H HA -0.169 4.387 4.556 -0.000 0.000 0.295 32 H C 2.158 177.543 175.328 0.095 0.000 1.084 32 H CA 2.246 58.345 56.048 0.085 0.000 1.261 32 H CB -0.077 29.768 29.762 0.138 0.000 1.360 32 H HN 0.436 nan 8.280 nan 0.000 0.487 33 N N 0.287 119.144 118.700 0.261 0.000 2.049 33 N HA -0.235 4.505 4.740 -0.000 0.000 0.198 33 N C 1.985 177.575 175.510 0.135 0.000 1.030 33 N CA 2.072 55.231 53.050 0.182 0.000 0.870 33 N CB -0.432 38.134 38.487 0.132 0.000 1.045 33 N HN 0.644 nan 8.380 nan 0.000 0.434 34 R N -0.421 120.142 120.500 0.106 0.000 2.276 34 R HA 0.260 4.600 4.340 -0.000 0.000 0.196 34 R C 1.306 177.634 176.300 0.047 0.000 0.961 34 R CA 0.872 57.024 56.100 0.088 0.000 1.024 34 R CB 0.113 30.463 30.300 0.084 0.000 0.940 34 R HN -0.016 nan 8.270 nan 0.000 0.480 35 S N 0.433 116.134 115.700 0.002 0.000 2.499 35 S HA 0.329 4.799 4.470 -0.000 0.000 0.225 35 S C 0.556 175.125 174.600 -0.052 0.000 1.050 35 S CA -0.030 58.142 58.200 -0.048 0.000 0.928 35 S CB 0.429 63.562 63.200 -0.113 0.000 0.803 35 S HN 0.158 nan 8.310 nan 0.000 0.506 36 I N 3.608 124.142 120.570 -0.060 0.000 2.410 36 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 36 I C -2.700 173.535 176.117 0.197 0.000 1.009 36 I CA -2.373 58.920 61.300 -0.012 0.000 1.111 36 I CB 2.405 40.297 38.000 -0.180 0.000 1.262 36 I HN -0.014 nan 8.210 nan 0.000 0.443 37 P HA 0.174 nan 4.420 nan 0.000 0.278 37 P C -0.809 176.711 177.300 0.366 0.000 1.258 37 P CA -0.434 62.827 63.100 0.267 0.000 0.811 37 P CB 0.985 32.821 31.700 0.226 0.000 1.063 38 F N 1.761 121.811 119.950 0.168 0.000 2.456 38 F HA 0.257 4.784 4.527 -0.000 0.000 0.358 38 F C 0.354 176.193 175.800 0.066 0.000 1.095 38 F CA 0.590 58.682 58.000 0.153 0.000 1.216 38 F CB 0.496 39.505 39.000 0.016 0.000 1.125 38 F HN 0.393 nan 8.300 nan 0.000 0.549 39 E N 3.029 123.037 120.200 -0.320 0.000 2.388 39 E HA 0.226 4.576 4.350 -0.000 0.000 0.280 39 E C -1.555 174.853 176.600 -0.321 0.000 1.019 39 E CA -0.990 55.305 56.400 -0.175 0.000 0.806 39 E CB 0.935 30.571 29.700 -0.107 0.000 1.246 39 E HN 0.439 nan 8.360 nan 0.000 0.443 40 N N 2.826 121.448 118.700 -0.130 0.000 2.416 40 N HA 0.124 4.864 4.740 -0.000 0.000 0.267 40 N C 0.210 175.665 175.510 -0.091 0.000 1.294 40 N CA -0.312 52.658 53.050 -0.132 0.000 0.891 40 N CB -0.053 38.508 38.487 0.123 0.000 1.238 40 N HN 0.631 nan 8.380 nan 0.000 0.508 41 L N -0.042 121.120 121.223 -0.103 0.000 2.043 41 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 41 L C 1.542 178.354 176.870 -0.096 0.000 1.075 41 L CA 1.548 56.340 54.840 -0.081 0.000 0.752 41 L CB -0.319 41.695 42.059 -0.075 0.000 0.891 41 L HN 0.091 nan 8.230 nan 0.000 0.432 42 D N -0.326 119.989 120.400 -0.141 0.000 2.088 42 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 42 D C -0.480 175.742 176.300 -0.129 0.000 0.992 42 D CA 1.501 55.417 54.000 -0.140 0.000 0.831 42 D CB -1.557 39.135 40.800 -0.180 0.000 0.973 42 D HN 0.225 nan 8.370 nan 0.000 0.447 43 P HA -0.101 nan 4.420 nan 0.000 0.216 43 P C 1.768 179.036 177.300 -0.053 0.000 1.150 43 P CA 0.634 63.676 63.100 -0.097 0.000 0.837 43 P CB -0.018 31.653 31.700 -0.047 0.000 0.786 44 L N -0.603 120.598 121.223 -0.036 0.000 2.043 44 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 44 L C 1.971 178.816 176.870 -0.042 0.000 1.075 44 L CA 1.882 56.705 54.840 -0.029 0.000 0.752 44 L CB -1.333 40.714 42.059 -0.020 0.000 0.891 44 L HN -0.121 nan 8.230 nan 0.000 0.432 45 L N -0.549 120.644 121.223 -0.050 0.000 2.627 45 L HA 0.254 4.593 4.340 -0.000 0.000 0.232 45 L C 1.291 178.131 176.870 -0.051 0.000 1.150 45 L CA 0.450 55.262 54.840 -0.047 0.000 0.917 45 L CB -0.687 41.344 42.059 -0.046 0.000 1.104 45 L HN 0.544 nan 8.230 nan 0.000 0.445 46 G N 1.006 109.768 108.800 -0.063 0.000 2.137 46 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.237 46 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.237 46 G C 0.043 174.899 174.900 -0.073 0.000 1.002 46 G CA -0.217 44.841 45.100 -0.071 0.000 0.702 46 G HN 0.327 nan 8.290 nan 0.000 0.515 47 I N 1.375 121.896 120.570 -0.082 0.000 2.359 47 I HA 0.298 4.467 4.170 -0.000 0.000 0.284 47 I C -2.056 173.998 176.117 -0.105 0.000 1.018 47 I CA -2.461 58.795 61.300 -0.072 0.000 1.173 47 I CB 1.803 39.764 38.000 -0.065 0.000 1.326 47 I HN -0.145 nan 8.210 nan 0.000 0.462 48 P HA 0.046 nan 4.420 nan 0.000 0.270 48 P C -0.500 176.763 177.300 -0.063 0.000 1.223 48 P CA -0.207 62.810 63.100 -0.138 0.000 0.785 48 P CB 0.717 32.350 31.700 -0.110 0.000 0.923 49 V N 1.959 121.831 119.914 -0.069 0.000 2.259 49 V HA 0.351 4.470 4.120 -0.000 0.000 0.267 49 V C 0.974 177.128 176.094 0.100 0.000 1.051 49 V CA 0.271 62.547 62.300 -0.042 0.000 0.830 49 V CB -0.056 31.655 31.823 -0.187 0.000 1.080 49 V HN 0.711 nan 8.190 nan 0.000 0.467 50 A N 2.961 125.873 122.820 0.152 0.000 2.108 50 A HA 0.235 4.554 4.320 -0.000 0.000 0.206 50 A C 0.818 178.474 177.584 0.121 0.000 1.212 50 A CA 0.194 52.369 52.037 0.231 0.000 0.843 50 A CB 0.231 19.434 19.000 0.338 0.000 0.902 50 A HN 0.614 nan 8.150 nan 0.000 0.477 51 D N 0.362 120.816 120.400 0.089 0.000 2.414 51 D HA 0.457 5.097 4.640 -0.000 0.000 0.232 51 D C -0.144 176.209 176.300 0.089 0.000 1.070 51 D CA -0.205 53.838 54.000 0.072 0.000 0.839 51 D CB 0.826 41.659 40.800 0.056 0.000 1.079 51 D HN 0.176 nan 8.370 nan 0.000 0.521 52 L N 2.822 124.110 121.223 0.109 0.000 2.928 52 L HA 0.154 4.493 4.340 -0.000 0.000 0.246 52 L C 0.886 177.909 176.870 0.255 0.000 1.239 52 L CA -0.400 54.539 54.840 0.165 0.000 1.035 52 L CB -0.055 42.093 42.059 0.148 0.000 1.360 52 L HN 0.279 nan 8.230 nan 0.000 0.529 53 S N -0.513 115.288 115.700 0.168 0.000 2.593 53 S HA 0.342 4.812 4.470 -0.000 0.000 0.269 53 S C 1.476 176.075 174.600 -0.002 0.000 1.334 53 S CA -0.005 58.256 58.200 0.100 0.000 1.015 53 S CB 1.980 65.188 63.200 0.014 0.000 0.912 53 S HN 0.234 nan 8.310 nan 0.000 0.541 54 A N 1.567 124.080 122.820 -0.512 0.000 1.908 54 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 54 A C 2.011 179.580 177.584 -0.025 0.000 1.181 54 A CA 1.880 53.551 52.037 -0.610 0.000 0.627 54 A CB -1.201 17.153 19.000 -1.076 0.000 0.818 54 A HN 0.893 nan 8.150 nan 0.000 0.445 55 E N 0.237 120.383 120.200 -0.091 0.000 2.058 55 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 55 E C 2.242 178.874 176.600 0.054 0.000 0.997 55 E CA 1.541 57.925 56.400 -0.027 0.000 0.801 55 E CB -0.607 29.060 29.700 -0.055 0.000 0.746 55 E HN 0.593 nan 8.360 nan 0.000 0.450 56 A N 0.575 123.424 122.820 0.049 0.000 1.873 56 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 56 A C 2.252 179.883 177.584 0.078 0.000 1.186 56 A CA 1.233 53.305 52.037 0.058 0.000 0.616 56 A CB -0.689 18.342 19.000 0.052 0.000 0.823 56 A HN 0.189 nan 8.150 nan 0.000 0.442 57 L N -2.123 119.165 121.223 0.108 0.000 2.027 57 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 57 L C 2.554 179.445 176.870 0.035 0.000 1.074 57 L CA 1.297 56.175 54.840 0.064 0.000 0.745 57 L CB -0.711 41.407 42.059 0.098 0.000 0.898 57 L HN 0.362 nan 8.230 nan 0.000 0.433 58 F N 0.417 120.379 119.950 0.020 0.000 2.134 58 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 58 F C 2.692 178.503 175.800 0.018 0.000 1.097 58 F CA 1.308 59.327 58.000 0.031 0.000 1.264 58 F CB -0.770 38.235 39.000 0.008 0.000 1.001 58 F HN 0.014 nan 8.300 nan 0.000 0.479 59 A N -0.218 122.718 122.820 0.193 0.000 1.892 59 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 59 A C 2.252 179.870 177.584 0.056 0.000 1.188 59 A CA 2.264 54.360 52.037 0.098 0.000 0.631 59 A CB -0.760 18.275 19.000 0.059 0.000 0.822 59 A HN 0.380 nan 8.150 nan 0.000 0.447 60 K N -1.216 119.203 120.400 0.032 0.000 2.005 60 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 60 K C 1.773 178.354 176.600 -0.031 0.000 1.044 60 K CA 1.124 57.404 56.287 -0.011 0.000 0.942 60 K CB -0.234 32.244 32.500 -0.037 0.000 0.727 60 K HN 0.289 nan 8.250 nan 0.000 0.439 61 L N 0.424 121.616 121.223 -0.051 0.000 2.217 61 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 61 L C 1.894 178.739 176.870 -0.042 0.000 1.107 61 L CA 0.835 55.622 54.840 -0.088 0.000 0.783 61 L CB 0.104 42.072 42.059 -0.152 0.000 0.919 61 L HN 0.047 nan 8.230 nan 0.000 0.442 62 V N -1.572 118.354 119.914 0.019 0.000 2.735 62 V HA -0.012 4.108 4.120 -0.000 0.000 0.234 62 V C 1.740 177.869 176.094 0.058 0.000 1.121 62 V CA 0.780 63.119 62.300 0.066 0.000 1.160 62 V CB -0.271 31.670 31.823 0.197 0.000 0.908 62 V HN 0.198 nan 8.190 nan 0.000 0.495 63 D N 0.610 121.057 120.400 0.079 0.000 2.178 63 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 63 D C 2.115 178.430 176.300 0.025 0.000 0.974 63 D CA 1.109 55.142 54.000 0.054 0.000 0.841 63 D CB -0.145 40.691 40.800 0.059 0.000 0.953 63 D HN 0.334 nan 8.370 nan 0.000 0.478 64 R N -0.005 120.504 120.500 0.015 0.000 2.334 64 R HA 0.245 4.585 4.340 -0.000 0.000 0.216 64 R C 0.143 176.437 176.300 -0.011 0.000 0.905 64 R CA -0.254 55.846 56.100 -0.001 0.000 1.064 64 R CB 0.653 30.949 30.300 -0.007 0.000 1.046 64 R HN 0.016 nan 8.270 nan 0.000 0.508 65 R N 1.482 121.975 120.500 -0.013 0.000 3.416 65 R HA -0.152 4.188 4.340 -0.000 0.000 0.263 65 R C -0.401 175.883 176.300 -0.027 0.000 1.053 65 R CA 0.659 56.746 56.100 -0.021 0.000 0.705 65 R CB -1.050 29.241 30.300 -0.015 0.000 1.124 65 R HN 0.134 nan 8.270 nan 0.000 0.444 66 R N -0.424 120.051 120.500 -0.040 0.000 2.700 66 R HA 0.546 4.886 4.340 -0.000 0.000 0.253 66 R C 1.056 177.314 176.300 -0.071 0.000 1.091 66 R CA 0.161 56.230 56.100 -0.053 0.000 1.104 66 R CB 0.925 31.184 30.300 -0.068 0.000 1.202 66 R HN 0.225 nan 8.270 nan 0.000 0.532 67 G N -1.374 107.381 108.800 -0.075 0.000 2.736 67 G HA2 0.643 4.603 3.960 -0.000 0.000 0.229 67 G HA3 0.643 4.603 3.960 -0.000 0.000 0.229 67 G C -0.530 174.259 174.900 -0.185 0.000 1.380 67 G CA -0.061 44.988 45.100 -0.085 0.000 1.040 67 G HN 0.645 nan 8.290 nan 0.000 0.568 68 G N -2.240 106.432 108.800 -0.213 0.000 2.489 68 G HA2 0.546 4.506 3.960 -0.000 0.000 0.305 68 G HA3 0.546 4.506 3.960 -0.000 0.000 0.305 68 G C -1.048 173.663 174.900 -0.316 0.000 1.311 68 G CA -0.222 44.703 45.100 -0.292 0.000 0.813 68 G HN 1.016 nan 8.290 nan 0.000 0.480 69 Y N -2.014 118.016 120.300 -0.450 0.000 2.719 69 Y HA 0.442 4.992 4.550 -0.000 0.000 0.335 69 Y C 2.288 178.148 175.900 -0.066 0.000 1.198 69 Y CA -0.269 57.412 58.100 -0.697 0.000 1.274 69 Y CB 0.515 38.458 38.460 -0.862 0.000 1.500 69 Y HN 0.888 nan 8.280 nan 0.000 0.616 70 C N -0.832 118.523 119.300 0.091 0.000 2.413 70 C HA -0.203 4.256 4.460 -0.000 0.000 0.276 70 C C 2.167 177.161 174.990 0.007 0.000 1.236 70 C CA 0.979 60.053 59.018 0.093 0.000 1.735 70 C CB -2.131 25.652 27.740 0.072 0.000 2.031 70 C HN 0.863 nan 8.230 nan 0.000 0.474 71 Y N 1.930 122.244 120.300 0.023 0.000 2.293 71 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 71 Y C 2.693 178.653 175.900 0.101 0.000 1.137 71 Y CA 2.040 60.175 58.100 0.058 0.000 1.202 71 Y CB -0.407 38.123 38.460 0.116 0.000 0.990 71 Y HN 0.478 nan 8.280 nan 0.000 0.537 72 E N -1.174 119.218 120.200 0.320 0.000 2.033 72 E HA -0.160 4.190 4.350 -0.000 0.000 0.189 72 E C 1.955 178.578 176.600 0.038 0.000 0.979 72 E CA 0.837 57.315 56.400 0.131 0.000 0.802 72 E CB -0.202 29.512 29.700 0.024 0.000 0.763 72 E HN 0.528 nan 8.360 nan 0.000 0.449 73 H N 0.826 119.951 119.070 0.091 0.000 2.267 73 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 73 H C 1.968 177.271 175.328 -0.041 0.000 1.080 73 H CA 1.402 57.507 56.048 0.095 0.000 1.278 73 H CB -0.035 29.809 29.762 0.137 0.000 1.365 73 H HN 0.116 nan 8.280 nan 0.000 0.489 74 N N 0.204 118.935 118.700 0.052 0.000 2.244 74 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 74 N C 2.167 177.586 175.510 -0.152 0.000 1.016 74 N CA 0.871 53.853 53.050 -0.113 0.000 0.866 74 N CB -0.602 37.771 38.487 -0.191 0.000 0.980 74 N HN 0.379 nan 8.380 nan 0.000 0.430 75 G N 1.675 110.423 108.800 -0.087 0.000 2.459 75 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.217 75 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.217 75 G C 1.585 176.362 174.900 -0.204 0.000 1.183 75 G CA 0.658 45.666 45.100 -0.153 0.000 0.776 75 G HN 0.267 nan 8.290 nan 0.000 0.552 76 L N 0.058 121.239 121.223 -0.071 0.000 2.017 76 L HA 0.040 4.379 4.340 -0.000 0.000 0.208 76 L C 2.537 179.283 176.870 -0.206 0.000 1.073 76 L CA 1.636 56.402 54.840 -0.124 0.000 0.745 76 L CB -0.699 41.248 42.059 -0.187 0.000 0.894 76 L HN 0.177 nan 8.230 nan 0.000 0.432 77 L N 0.234 121.346 121.223 -0.186 0.000 2.012 77 L HA -0.037 4.302 4.340 -0.000 0.000 0.210 77 L C 2.422 179.161 176.870 -0.218 0.000 1.073 77 L CA 2.096 56.800 54.840 -0.227 0.000 0.748 77 L CB -1.664 40.229 42.059 -0.276 0.000 0.891 77 L HN 0.377 nan 8.230 nan 0.000 0.431 78 G N -1.302 107.346 108.800 -0.254 0.000 2.574 78 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.220 78 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.220 78 G C 1.561 176.344 174.900 -0.196 0.000 1.173 78 G CA 1.504 46.437 45.100 -0.280 0.000 0.772 78 G HN 0.529 nan 8.290 nan 0.000 0.585 79 Y N -0.003 120.284 120.300 -0.022 0.000 2.145 79 Y HA -0.102 4.447 4.550 -0.000 0.000 0.286 79 Y C 3.125 179.066 175.900 0.068 0.000 1.145 79 Y CA 0.639 58.779 58.100 0.066 0.000 1.148 79 Y CB -0.329 38.254 38.460 0.205 0.000 0.981 79 Y HN 0.065 nan 8.280 nan 0.000 0.507 80 V N 0.482 120.476 119.914 0.134 0.000 2.261 80 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 80 V C 2.232 178.370 176.094 0.073 0.000 1.047 80 V CA 1.809 64.124 62.300 0.025 0.000 1.015 80 V CB -0.789 30.826 31.823 -0.348 0.000 0.642 80 V HN 0.399 nan 8.190 nan 0.000 0.446 81 L N -0.445 120.788 121.223 0.017 0.000 2.042 81 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 81 L C 2.605 179.630 176.870 0.259 0.000 1.076 81 L CA 1.806 56.700 54.840 0.089 0.000 0.749 81 L CB -0.732 41.222 42.059 -0.174 0.000 0.893 81 L HN 0.396 nan 8.230 nan 0.000 0.432 82 E N -0.058 120.234 120.200 0.154 0.000 2.058 82 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 82 E C 2.060 178.747 176.600 0.144 0.000 0.997 82 E CA 1.476 57.966 56.400 0.151 0.000 0.801 82 E CB -0.045 29.731 29.700 0.127 0.000 0.746 82 E HN 0.315 nan 8.360 nan 0.000 0.450 83 E N 0.892 121.180 120.200 0.146 0.000 2.204 83 E HA -0.133 4.216 4.350 -0.000 0.000 0.195 83 E C 1.705 178.365 176.600 0.101 0.000 0.990 83 E CA 0.824 57.289 56.400 0.109 0.000 0.821 83 E CB -0.075 29.688 29.700 0.106 0.000 0.750 83 E HN 0.233 nan 8.360 nan 0.000 0.477 84 L N -1.762 119.550 121.223 0.149 0.000 2.509 84 L HA 0.237 4.577 4.340 -0.000 0.000 0.222 84 L C 1.473 178.347 176.870 0.007 0.000 1.123 84 L CA 0.548 55.462 54.840 0.124 0.000 0.856 84 L CB 0.192 42.405 42.059 0.257 0.000 0.985 84 L HN 0.431 nan 8.230 nan 0.000 0.456 85 G N -1.103 107.712 108.800 0.026 0.000 2.205 85 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.180 85 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.180 85 G C 0.107 174.943 174.900 -0.106 0.000 1.004 85 G CA -0.696 44.359 45.100 -0.074 0.000 0.670 85 G HN 0.073 nan 8.290 nan 0.000 0.496 86 F N 1.427 121.384 119.950 0.011 0.000 2.406 86 F HA 0.547 5.073 4.527 -0.000 0.000 0.327 86 F C 1.026 176.831 175.800 0.009 0.000 1.153 86 F CA -0.274 57.730 58.000 0.007 0.000 1.218 86 F CB 0.701 39.698 39.000 -0.005 0.000 1.215 86 F HN -0.013 nan 8.300 nan 0.000 0.570 87 E N 1.334 121.658 120.200 0.208 0.000 2.197 87 E HA 0.471 4.821 4.350 -0.000 0.000 0.281 87 E C -1.602 175.055 176.600 0.096 0.000 0.995 87 E CA -0.369 56.102 56.400 0.118 0.000 0.808 87 E CB 1.445 31.197 29.700 0.087 0.000 1.093 87 E HN 0.388 nan 8.360 nan 0.000 0.394 88 V N 4.450 124.392 119.914 0.047 0.000 2.577 88 V HA 0.302 4.422 4.120 -0.000 0.000 0.303 88 V C -0.618 175.460 176.094 -0.027 0.000 1.042 88 V CA -0.799 61.497 62.300 -0.006 0.000 0.872 88 V CB 1.883 33.681 31.823 -0.041 0.000 0.998 88 V HN 0.678 nan 8.190 nan 0.000 0.423 89 E N 3.052 123.226 120.200 -0.043 0.000 2.183 89 E HA 0.625 4.975 4.350 -0.000 0.000 0.271 89 E C -0.961 175.583 176.600 -0.093 0.000 0.919 89 E CA -1.033 55.336 56.400 -0.051 0.000 0.781 89 E CB 2.132 31.813 29.700 -0.032 0.000 1.140 89 E HN 0.442 nan 8.360 nan 0.000 0.402 90 R N 2.109 122.553 120.500 -0.094 0.000 2.254 90 R HA 0.426 4.765 4.340 -0.000 0.000 0.318 90 R C -0.634 175.602 176.300 -0.106 0.000 1.031 90 R CA -0.129 55.897 56.100 -0.124 0.000 0.905 90 R CB 0.452 30.686 30.300 -0.110 0.000 1.050 90 R HN 0.356 nan 8.270 nan 0.000 0.456 91 L N 1.063 122.190 121.223 -0.160 0.000 2.319 91 L HA 0.645 4.984 4.340 -0.000 0.000 0.267 91 L C 0.010 176.783 176.870 -0.163 0.000 1.011 91 L CA -0.896 53.866 54.840 -0.130 0.000 0.818 91 L CB 2.136 44.098 42.059 -0.161 0.000 1.316 91 L HN 0.724 nan 8.230 nan 0.000 0.432 92 S N -0.324 115.333 115.700 -0.072 0.000 2.600 92 S HA 0.964 5.434 4.470 -0.000 0.000 0.300 92 S C -0.429 174.169 174.600 -0.003 0.000 1.087 92 S CA -0.488 57.666 58.200 -0.076 0.000 0.965 92 S CB 2.326 65.532 63.200 0.010 0.000 1.089 92 S HN 0.878 nan 8.310 nan 0.000 0.496 93 G N 0.437 109.224 108.800 -0.021 0.000 2.687 93 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 93 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 93 G C -1.794 173.176 174.900 0.116 0.000 1.420 93 G CA -1.148 44.012 45.100 0.100 0.000 0.796 93 G HN 0.749 nan 8.290 nan 0.000 0.485 94 R N -0.207 120.397 120.500 0.173 0.000 2.437 94 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 94 R C -0.873 175.555 176.300 0.214 0.000 0.955 94 R CA -0.687 55.511 56.100 0.164 0.000 0.851 94 R CB 2.450 32.831 30.300 0.135 0.000 1.161 94 R HN 0.265 nan 8.270 nan 0.000 0.446 95 V N 4.028 124.068 119.914 0.209 0.000 2.488 95 V HA 0.044 4.164 4.120 -0.000 0.000 0.277 95 V C 1.113 177.355 176.094 0.246 0.000 1.046 95 V CA -0.075 62.389 62.300 0.272 0.000 0.986 95 V CB 1.300 33.306 31.823 0.304 0.000 0.989 95 V HN 0.774 nan 8.190 nan 0.000 0.475 96 V N 1.137 121.214 119.914 0.271 0.000 3.432 96 V HA 0.309 4.429 4.120 -0.000 0.000 0.298 96 V C 0.302 176.566 176.094 0.283 0.000 1.464 96 V CA -0.494 61.936 62.300 0.217 0.000 1.046 96 V CB -0.163 31.756 31.823 0.161 0.000 0.887 96 V HN 0.731 nan 8.190 nan 0.000 0.441 97 W N 3.621 124.994 121.300 0.122 0.000 2.505 97 W HA 0.376 5.036 4.660 -0.001 0.000 0.332 97 W C 1.099 177.644 176.519 0.043 0.000 1.434 97 W CA 0.157 57.563 57.345 0.102 0.000 1.320 97 W CB -0.252 29.311 29.460 0.171 0.000 1.363 97 W HN 0.481 nan 8.180 nan 0.000 0.565 98 M N 2.476 122.177 119.600 0.169 0.000 2.872 98 M HA -0.331 4.149 4.480 -0.000 0.000 0.183 98 M C 0.505 176.798 176.300 -0.013 0.000 0.631 98 M CA 1.064 56.334 55.300 -0.050 0.000 0.672 98 M CB -1.648 30.762 32.600 -0.317 0.000 2.432 98 M HN 0.448 nan 8.290 nan 0.000 0.376 99 R N 1.213 121.743 120.500 0.051 0.000 2.539 99 R HA 0.664 5.003 4.340 -0.000 0.000 0.275 99 R C 0.750 177.066 176.300 0.026 0.000 1.077 99 R CA 0.354 56.473 56.100 0.031 0.000 1.097 99 R CB 0.789 31.123 30.300 0.056 0.000 1.018 99 R HN 0.364 nan 8.270 nan 0.000 0.483 100 A N 1.938 124.764 122.820 0.011 0.000 2.386 100 A HA 0.001 4.321 4.320 -0.000 0.000 0.246 100 A C -0.133 177.460 177.584 0.015 0.000 1.089 100 A CA -0.240 51.802 52.037 0.008 0.000 0.790 100 A CB 0.237 19.237 19.000 0.001 0.000 1.042 100 A HN 0.718 nan 8.150 nan 0.000 0.497 101 D N -0.385 120.022 120.400 0.011 0.000 2.357 101 D HA 0.258 4.898 4.640 -0.000 0.000 0.242 101 D C 0.127 176.431 176.300 0.007 0.000 1.153 101 D CA 0.716 54.721 54.000 0.010 0.000 0.918 101 D CB 0.336 41.139 40.800 0.006 0.000 1.181 101 D HN 0.532 nan 8.370 nan 0.000 0.435 102 D N -0.463 119.940 120.400 0.005 0.000 3.039 102 D HA -0.206 4.434 4.640 -0.000 0.000 0.222 102 D C -0.464 175.841 176.300 0.008 0.000 1.179 102 D CA 1.025 55.028 54.000 0.004 0.000 0.880 102 D CB -1.302 39.498 40.800 0.001 0.000 1.115 102 D HN 0.428 nan 8.370 nan 0.000 0.416 103 A N 0.908 123.736 122.820 0.013 0.000 2.371 103 A HA 0.525 4.845 4.320 -0.000 0.000 0.257 103 A C -1.429 176.167 177.584 0.019 0.000 1.089 103 A CA -0.779 51.267 52.037 0.016 0.000 0.794 103 A CB 0.382 19.395 19.000 0.020 0.000 1.029 103 A HN -0.010 nan 8.150 nan 0.000 0.488 104 P HA 0.189 nan 4.420 nan 0.000 0.272 104 P C -0.364 176.954 177.300 0.029 0.000 1.230 104 P CA -0.512 62.601 63.100 0.022 0.000 0.788 104 P CB 0.388 32.102 31.700 0.023 0.000 0.949 105 L N 3.740 124.979 121.223 0.027 0.000 2.559 105 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 105 L C -2.062 174.832 176.870 0.040 0.000 1.205 105 L CA -0.823 54.037 54.840 0.033 0.000 0.907 105 L CB -0.971 41.103 42.059 0.025 0.000 1.153 105 L HN 0.311 nan 8.230 nan 0.000 0.490 106 P HA 0.319 nan 4.420 nan 0.000 0.274 106 P C -0.987 176.348 177.300 0.058 0.000 1.237 106 P CA -0.514 62.627 63.100 0.069 0.000 0.793 106 P CB 0.671 32.429 31.700 0.097 0.000 0.977 107 A N 1.637 124.490 122.820 0.055 0.000 2.386 107 A HA 0.108 4.428 4.320 -0.000 0.000 0.246 107 A C 0.018 177.639 177.584 0.061 0.000 1.089 107 A CA -0.295 51.748 52.037 0.010 0.000 0.790 107 A CB -0.334 18.636 19.000 -0.049 0.000 1.042 107 A HN 0.576 nan 8.150 nan 0.000 0.497 108 Q N 0.446 120.271 119.800 0.041 0.000 2.324 108 Q HA 0.261 4.601 4.340 -0.000 0.000 0.257 108 Q C 0.620 176.710 176.000 0.150 0.000 1.080 108 Q CA 0.621 56.476 55.803 0.087 0.000 0.907 108 Q CB 0.215 28.996 28.738 0.071 0.000 1.274 108 Q HN 0.835 nan 8.270 nan 0.000 0.434 109 T N -2.341 112.318 114.554 0.174 0.000 3.087 109 T HA 0.072 4.422 4.350 -0.000 0.000 0.283 109 T C -0.235 174.516 174.700 0.085 0.000 0.956 109 T CA -0.248 62.004 62.100 0.254 0.000 0.894 109 T CB 0.238 69.275 68.868 0.281 0.000 1.160 109 T HN 0.505 nan 8.240 nan 0.000 0.532 110 H N 1.666 120.629 119.070 -0.177 0.000 2.538 110 H HA 0.636 5.192 4.556 -0.000 0.000 0.353 110 H C -1.130 173.896 175.328 -0.505 0.000 1.109 110 H CA -1.147 54.655 56.048 -0.409 0.000 1.192 110 H CB 1.578 31.122 29.762 -0.362 0.000 1.555 110 H HN 0.318 nan 8.280 nan 0.000 0.518 111 N N 4.373 122.517 118.700 -0.926 0.000 2.372 111 N HA 0.512 5.252 4.740 -0.000 0.000 0.285 111 N C -1.221 173.767 175.510 -0.870 0.000 1.008 111 N CA -0.528 52.081 53.050 -0.735 0.000 0.880 111 N CB 1.460 39.560 38.487 -0.645 0.000 1.239 111 N HN 0.377 nan 8.380 nan 0.000 0.484 112 V N 0.813 120.304 119.914 -0.706 0.000 3.158 112 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 112 V C -0.840 175.001 176.094 -0.422 0.000 1.181 112 V CA -0.943 60.982 62.300 -0.624 0.000 1.054 112 V CB 1.812 33.184 31.823 -0.752 0.000 1.085 112 V HN 0.454 nan 8.190 nan 0.000 0.446 113 L N 1.639 122.653 121.223 -0.348 0.000 2.334 113 L HA 0.708 5.047 4.340 -0.000 0.000 0.276 113 L C 0.068 176.805 176.870 -0.222 0.000 1.014 113 L CA -0.431 54.254 54.840 -0.258 0.000 0.815 113 L CB 1.894 43.815 42.059 -0.231 0.000 1.268 113 L HN 0.858 nan 8.230 nan 0.000 0.428 114 S N 2.108 117.715 115.700 -0.156 0.000 2.474 114 S HA 0.626 5.095 4.470 -0.000 0.000 0.321 114 S C -0.743 173.832 174.600 -0.042 0.000 1.080 114 S CA -0.511 57.633 58.200 -0.092 0.000 1.106 114 S CB 0.854 64.012 63.200 -0.069 0.000 0.984 114 S HN 0.310 nan 8.310 nan 0.000 0.464 115 V N 4.429 124.346 119.914 0.005 0.000 2.448 115 V HA 0.797 4.917 4.120 -0.000 0.000 0.295 115 V C 0.355 176.557 176.094 0.179 0.000 1.025 115 V CA -0.755 61.574 62.300 0.049 0.000 0.859 115 V CB 1.255 33.051 31.823 -0.046 0.000 0.988 115 V HN 1.005 nan 8.190 nan 0.000 0.431 116 A N 4.452 127.383 122.820 0.184 0.000 2.312 116 A HA 0.901 5.221 4.320 -0.000 0.000 0.328 116 A C -0.802 176.955 177.584 0.288 0.000 1.158 116 A CA -0.568 51.603 52.037 0.224 0.000 0.821 116 A CB 1.574 20.657 19.000 0.138 0.000 1.170 116 A HN 0.736 nan 8.150 nan 0.000 0.490 117 V N 3.513 123.588 119.914 0.269 0.000 2.488 117 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 117 V C -2.556 173.596 176.094 0.096 0.000 1.027 117 V CA -1.511 60.933 62.300 0.240 0.000 0.862 117 V CB 1.634 33.591 31.823 0.223 0.000 1.008 117 V HN 0.811 nan 8.190 nan 0.000 0.428 118 P HA 0.188 nan 4.420 nan 0.000 0.260 118 P C 1.037 178.335 177.300 -0.003 0.000 1.172 118 P CA 1.683 64.768 63.100 -0.025 0.000 0.760 118 P CB 0.412 32.056 31.700 -0.094 0.000 0.773 119 G N 1.701 110.514 108.800 0.023 0.000 2.195 119 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.224 119 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.224 119 G C 0.186 175.124 174.900 0.064 0.000 0.990 119 G CA -0.044 45.075 45.100 0.031 0.000 0.639 119 G HN 0.874 nan 8.290 nan 0.000 0.514 120 A N -0.083 122.797 122.820 0.100 0.000 2.355 120 A HA 0.726 5.046 4.320 -0.000 0.000 0.324 120 A C 0.723 178.389 177.584 0.137 0.000 1.117 120 A CA 0.351 52.483 52.037 0.158 0.000 0.785 120 A CB 0.955 20.130 19.000 0.292 0.000 1.254 120 A HN 0.028 nan 8.150 nan 0.000 0.453 121 D N 1.367 121.834 120.400 0.113 0.000 2.123 121 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 121 D C 1.160 177.490 176.300 0.049 0.000 0.976 121 D CA 1.849 55.888 54.000 0.066 0.000 0.831 121 D CB 0.340 41.165 40.800 0.043 0.000 0.974 121 D HN 0.645 nan 8.370 nan 0.000 0.469 122 G N -0.392 108.424 108.800 0.027 0.000 3.122 122 G HA2 0.570 4.530 3.960 -0.000 0.000 0.180 122 G HA3 0.570 4.530 3.960 -0.000 0.000 0.180 122 G C -0.275 174.585 174.900 -0.065 0.000 1.279 122 G CA -0.533 44.539 45.100 -0.045 0.000 0.987 122 G HN -0.064 nan 8.290 nan 0.000 0.589 123 R N -1.523 118.870 120.500 -0.178 0.000 2.902 123 R HA 0.534 4.874 4.340 -0.000 0.000 0.258 123 R C -1.636 174.385 176.300 -0.465 0.000 1.071 123 R CA -0.614 55.413 56.100 -0.122 0.000 1.024 123 R CB 1.725 32.003 30.300 -0.036 0.000 1.184 123 R HN 0.464 nan 8.270 nan 0.000 0.492 124 Y N 0.624 120.914 120.300 -0.017 0.000 2.376 124 Y HA 0.297 4.846 4.550 -0.000 0.000 0.340 124 Y C -0.315 175.532 175.900 -0.090 0.000 0.965 124 Y CA -0.981 57.091 58.100 -0.047 0.000 1.078 124 Y CB 1.569 39.989 38.460 -0.066 0.000 1.193 124 Y HN 0.326 nan 8.280 nan 0.000 0.452 125 L N 4.632 125.849 121.223 -0.009 0.000 2.319 125 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 125 L C -1.067 175.743 176.870 -0.101 0.000 1.099 125 L CA -0.132 54.654 54.840 -0.089 0.000 0.828 125 L CB 0.426 42.436 42.059 -0.082 0.000 1.150 125 L HN 0.428 nan 8.230 nan 0.000 0.442 126 V N 4.636 124.452 119.914 -0.163 0.000 2.531 126 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 126 V C -1.132 174.832 176.094 -0.217 0.000 1.034 126 V CA -0.530 61.657 62.300 -0.189 0.000 0.865 126 V CB 1.730 33.427 31.823 -0.211 0.000 0.995 126 V HN 0.798 nan 8.190 nan 0.000 0.424 127 D N 3.186 123.475 120.400 -0.186 0.000 2.365 127 D HA 0.277 4.916 4.640 -0.000 0.000 0.235 127 D C 0.066 176.307 176.300 -0.099 0.000 1.368 127 D CA -0.252 53.658 54.000 -0.151 0.000 1.001 127 D CB 2.088 42.835 40.800 -0.088 0.000 1.364 127 D HN 0.381 nan 8.370 nan 0.000 0.577 128 V N 1.821 121.661 119.914 -0.124 0.000 3.483 128 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 128 V C 1.112 177.154 176.094 -0.086 0.000 1.389 128 V CA 0.796 63.029 62.300 -0.110 0.000 1.101 128 V CB 0.748 32.422 31.823 -0.248 0.000 0.971 128 V HN 0.452 nan 8.190 nan 0.000 0.434 129 G N -1.065 107.751 108.800 0.027 0.000 3.324 129 G HA2 0.102 4.062 3.960 -0.000 0.000 0.251 129 G HA3 0.102 4.062 3.960 -0.000 0.000 0.251 129 G C 0.697 175.801 174.900 0.341 0.000 1.072 129 G CA 0.091 45.277 45.100 0.143 0.000 0.787 129 G HN 0.417 nan 8.290 nan 0.000 0.537 130 F N 2.167 122.160 119.950 0.072 0.000 2.811 130 F HA 0.361 4.888 4.527 -0.000 0.000 0.301 130 F C 1.554 177.181 175.800 -0.288 0.000 1.151 130 F CA 0.412 58.361 58.000 -0.085 0.000 1.412 130 F CB 0.188 39.147 39.000 -0.068 0.000 1.113 130 F HN 0.329 nan 8.300 nan 0.000 0.579 131 G N 0.080 108.650 108.800 -0.383 0.000 2.484 131 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 131 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 131 G C 1.078 175.804 174.900 -0.290 0.000 1.250 131 G CA -0.245 44.418 45.100 -0.729 0.000 0.926 131 G HN 0.587 nan 8.290 nan 0.000 0.581 132 G N -0.771 107.879 108.800 -0.250 0.000 2.469 132 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.220 132 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.220 132 G C 1.435 176.302 174.900 -0.055 0.000 1.136 132 G CA 2.142 47.194 45.100 -0.080 0.000 0.759 132 G HN 0.914 nan 8.290 nan 0.000 0.562 133 Q N 0.221 119.987 119.800 -0.058 0.000 2.201 133 Q HA 0.282 4.622 4.340 -0.000 0.000 0.217 133 Q C 0.810 176.912 176.000 0.171 0.000 0.860 133 Q CA -0.225 55.582 55.803 0.008 0.000 0.984 133 Q CB -0.453 28.190 28.738 -0.158 0.000 1.095 133 Q HN 0.256 nan 8.270 nan 0.000 0.477 134 T N -0.422 114.208 114.554 0.127 0.000 2.856 134 T HA 0.237 4.587 4.350 -0.000 0.000 0.306 134 T C 0.071 174.782 174.700 0.018 0.000 1.062 134 T CA -0.353 61.844 62.100 0.163 0.000 1.083 134 T CB 0.253 69.182 68.868 0.102 0.000 0.984 134 T HN 0.353 nan 8.240 nan 0.000 0.542 135 L N 3.010 124.166 121.223 -0.111 0.000 2.490 135 L HA 0.163 4.502 4.340 -0.000 0.000 0.274 135 L C 1.752 178.505 176.870 -0.195 0.000 1.201 135 L CA 0.082 54.703 54.840 -0.366 0.000 0.869 135 L CB 0.961 42.787 42.059 -0.388 0.000 1.123 135 L HN 0.924 nan 8.230 nan 0.000 0.484 136 T N -2.959 111.498 114.554 -0.163 0.000 3.044 136 T HA 0.231 4.581 4.350 -0.000 0.000 0.260 136 T C 0.444 175.150 174.700 0.010 0.000 1.019 136 T CA -0.302 61.788 62.100 -0.018 0.000 0.921 136 T CB 0.310 69.257 68.868 0.133 0.000 1.053 136 T HN 0.427 nan 8.240 nan 0.000 0.533 137 S N 2.269 117.924 115.700 -0.076 0.000 2.632 137 S HA 0.679 5.149 4.470 -0.000 0.000 0.289 137 S C -2.977 171.489 174.600 -0.224 0.000 1.115 137 S CA -1.362 56.764 58.200 -0.123 0.000 0.889 137 S CB 2.161 65.354 63.200 -0.011 0.000 1.116 137 S HN 0.120 nan 8.310 nan 0.000 0.486 138 P HA 0.375 nan 4.420 nan 0.000 0.272 138 P C -0.838 176.411 177.300 -0.085 0.000 1.223 138 P CA -0.332 62.617 63.100 -0.251 0.000 0.784 138 P CB 0.183 31.658 31.700 -0.374 0.000 0.923 139 I N -1.996 118.593 120.570 0.032 0.000 2.785 139 I HA 0.572 4.742 4.170 -0.000 0.000 0.302 139 I C -0.240 175.946 176.117 0.115 0.000 1.069 139 I CA -1.843 59.515 61.300 0.097 0.000 1.045 139 I CB 2.400 40.418 38.000 0.030 0.000 1.236 139 I HN 0.086 nan 8.210 nan 0.000 0.429 140 R N 3.614 124.138 120.500 0.040 0.000 2.484 140 R HA 0.196 4.536 4.340 -0.000 0.000 0.293 140 R C -0.381 175.830 176.300 -0.149 0.000 1.023 140 R CA -0.586 55.379 56.100 -0.225 0.000 1.037 140 R CB 0.438 30.648 30.300 -0.149 0.000 0.951 140 R HN 0.458 nan 8.270 nan 0.000 0.418 141 L N 4.524 125.621 121.223 -0.211 0.000 2.415 141 L HA 0.109 4.449 4.340 -0.000 0.000 0.269 141 L C -0.176 176.670 176.870 -0.040 0.000 1.244 141 L CA 0.955 55.755 54.840 -0.067 0.000 1.113 141 L CB -0.998 41.023 42.059 -0.063 0.000 1.352 141 L HN 0.716 nan 8.230 nan 0.000 0.433 142 E N 2.670 122.862 120.200 -0.012 0.000 2.287 142 E HA 0.549 4.899 4.350 -0.000 0.000 0.274 142 E C -1.257 175.334 176.600 -0.014 0.000 0.896 142 E CA -0.621 55.767 56.400 -0.019 0.000 0.788 142 E CB 1.713 31.384 29.700 -0.048 0.000 1.244 142 E HN 0.536 nan 8.360 nan 0.000 0.408 143 A N 2.706 125.504 122.820 -0.037 0.000 2.354 143 A HA 0.711 5.031 4.320 -0.000 0.000 0.269 143 A C 1.008 178.531 177.584 -0.100 0.000 1.109 143 A CA 0.783 52.764 52.037 -0.092 0.000 0.800 143 A CB 0.605 19.497 19.000 -0.181 0.000 1.045 143 A HN 1.052 nan 8.150 nan 0.000 0.489 144 G N 1.774 110.504 108.800 -0.117 0.000 2.981 144 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.199 144 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.199 144 G C -2.301 172.538 174.900 -0.102 0.000 1.586 144 G CA -0.021 45.008 45.100 -0.119 0.000 1.162 144 G HN 0.873 nan 8.290 nan 0.000 0.538 145 P HA 0.572 nan 4.420 nan 0.000 0.278 145 P C 0.123 177.419 177.300 -0.007 0.000 1.238 145 P CA -0.207 62.877 63.100 -0.028 0.000 0.794 145 P CB 1.767 33.466 31.700 -0.002 0.000 0.955 146 V N 3.811 123.742 119.914 0.028 0.000 2.485 146 V HA -0.015 4.105 4.120 -0.000 0.000 0.287 146 V C 0.854 177.034 176.094 0.144 0.000 1.022 146 V CA 0.440 62.813 62.300 0.122 0.000 1.067 146 V CB -0.619 31.330 31.823 0.211 0.000 0.967 146 V HN 0.496 nan 8.190 nan 0.000 0.479 147 Q N 3.734 123.645 119.800 0.184 0.000 2.322 147 Q HA 0.481 4.821 4.340 -0.000 0.000 0.265 147 Q C -0.660 175.459 176.000 0.198 0.000 0.985 147 Q CA -0.847 55.057 55.803 0.168 0.000 0.849 147 Q CB 2.186 31.008 28.738 0.139 0.000 1.274 147 Q HN 0.634 nan 8.270 nan 0.000 0.449 148 Q N 1.556 121.449 119.800 0.156 0.000 2.354 148 Q HA 0.276 4.616 4.340 -0.000 0.000 0.244 148 Q C -0.313 175.776 176.000 0.147 0.000 0.969 148 Q CA 0.366 56.256 55.803 0.146 0.000 0.885 148 Q CB 1.093 29.894 28.738 0.104 0.000 1.241 148 Q HN 0.798 nan 8.270 nan 0.000 0.461 149 T N -1.411 113.232 114.554 0.148 0.000 2.742 149 T HA 0.477 4.827 4.350 -0.000 0.000 0.282 149 T C 0.447 175.224 174.700 0.128 0.000 1.025 149 T CA -0.827 61.353 62.100 0.135 0.000 1.020 149 T CB 0.846 69.775 68.868 0.103 0.000 1.317 149 T HN 0.635 nan 8.240 nan 0.000 0.538 150 R N -0.154 120.434 120.500 0.147 0.000 2.293 150 R HA 0.054 4.394 4.340 -0.000 0.000 0.219 150 R C 1.259 177.482 176.300 -0.130 0.000 1.091 150 R CA 1.079 57.211 56.100 0.054 0.000 1.004 150 R CB -0.324 30.036 30.300 0.101 0.000 0.865 150 R HN 0.614 nan 8.270 nan 0.000 0.469 151 H N -0.091 119.029 119.070 0.082 0.000 5.295 151 H HA 0.219 4.775 4.556 -0.000 0.000 0.122 151 H C -0.135 175.252 175.328 0.098 0.000 1.318 151 H CA -0.668 55.431 56.048 0.085 0.000 0.249 151 H CB 0.121 29.943 29.762 0.100 0.000 1.675 151 H HN -0.109 nan 8.280 nan 0.000 0.189 152 E N 2.021 122.401 120.200 0.301 0.000 2.345 152 E HA 0.217 4.567 4.350 -0.000 0.000 0.259 152 E C -2.388 174.348 176.600 0.226 0.000 1.117 152 E CA -1.676 54.818 56.400 0.157 0.000 0.913 152 E CB 0.256 29.966 29.700 0.017 0.000 1.057 152 E HN 0.191 nan 8.360 nan 0.000 0.432 153 P HA 0.123 nan 4.420 nan 0.000 0.274 153 P C -1.223 176.249 177.300 0.287 0.000 1.231 153 P CA 0.082 63.296 63.100 0.190 0.000 0.790 153 P CB 0.364 32.113 31.700 0.081 0.000 0.951 154 Y N 0.175 120.624 120.300 0.249 0.000 2.605 154 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 154 Y C 0.475 176.552 175.900 0.294 0.000 1.036 154 Y CA -0.770 57.521 58.100 0.319 0.000 1.065 154 Y CB 2.216 40.747 38.460 0.118 0.000 1.288 154 Y HN 0.227 nan 8.280 nan 0.000 0.481 155 R N 1.177 121.840 120.500 0.271 0.000 2.626 155 R HA 0.699 5.039 4.340 -0.000 0.000 0.274 155 R C -2.386 173.879 176.300 -0.058 0.000 1.031 155 R CA -0.543 55.543 56.100 -0.023 0.000 0.898 155 R CB 1.359 31.417 30.300 -0.403 0.000 1.222 155 R HN 0.740 nan 8.270 nan 0.000 0.455 156 L N 3.248 124.442 121.223 -0.048 0.000 2.309 156 L HA 0.585 4.925 4.340 -0.000 0.000 0.282 156 L C -0.001 176.788 176.870 -0.134 0.000 1.036 156 L CA -0.569 54.245 54.840 -0.044 0.000 0.806 156 L CB 2.054 44.146 42.059 0.055 0.000 1.220 156 L HN 0.863 nan 8.230 nan 0.000 0.429 157 T N 0.201 114.641 114.554 -0.189 0.000 2.926 157 T HA 0.817 5.167 4.350 -0.000 0.000 0.289 157 T C -0.623 173.836 174.700 -0.402 0.000 1.054 157 T CA -1.013 60.915 62.100 -0.287 0.000 1.015 157 T CB 2.246 70.929 68.868 -0.309 0.000 1.167 157 T HN 0.744 nan 8.240 nan 0.000 0.526 158 R N 0.022 120.195 120.500 -0.545 0.000 2.668 158 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 158 R C -1.790 174.115 176.300 -0.659 0.000 1.019 158 R CA -0.989 54.738 56.100 -0.622 0.000 0.894 158 R CB 1.476 31.304 30.300 -0.787 0.000 1.228 158 R HN 0.798 nan 8.270 nan 0.000 0.460 159 H N 1.146 120.080 119.070 -0.226 0.000 2.759 159 H HA 0.328 4.883 4.556 -0.000 0.000 0.354 159 H C 0.721 175.968 175.328 -0.135 0.000 1.074 159 H CA 0.048 56.006 56.048 -0.150 0.000 1.226 159 H CB 2.018 31.713 29.762 -0.112 0.000 1.648 159 H HN 1.026 nan 8.280 nan 0.000 0.529 160 G N 3.402 112.204 108.800 0.004 0.000 2.690 160 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.334 160 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.334 160 G C 0.546 175.408 174.900 -0.063 0.000 1.250 160 G CA 1.020 46.106 45.100 -0.024 0.000 0.994 160 G HN 0.653 nan 8.290 nan 0.000 0.549 161 D N 1.768 122.143 120.400 -0.041 0.000 2.398 161 D HA 0.202 4.841 4.640 -0.000 0.000 0.210 161 D C -0.186 176.096 176.300 -0.030 0.000 1.094 161 D CA 0.149 54.129 54.000 -0.033 0.000 0.839 161 D CB 0.176 40.978 40.800 0.003 0.000 0.963 161 D HN 0.312 nan 8.370 nan 0.000 0.506 162 D N 0.881 121.244 120.400 -0.062 0.000 2.280 162 D HA 0.142 4.782 4.640 -0.000 0.000 0.243 162 D C 0.368 176.542 176.300 -0.209 0.000 1.129 162 D CA 0.028 53.990 54.000 -0.063 0.000 0.848 162 D CB 0.862 41.656 40.800 -0.009 0.000 1.107 162 D HN 0.149 nan 8.370 nan 0.000 0.471 163 H N 0.947 119.763 119.070 -0.422 0.000 2.487 163 H HA 0.348 4.904 4.556 -0.000 0.000 0.333 163 H C -0.075 175.000 175.328 -0.423 0.000 1.114 163 H CA -0.172 55.532 56.048 -0.575 0.000 1.310 163 H CB 1.352 30.415 29.762 -1.166 0.000 1.462 163 H HN 0.152 nan 8.280 nan 0.000 0.516 164 T N 3.901 118.363 114.554 -0.155 0.000 2.786 164 T HA 0.189 4.538 4.350 -0.000 0.000 0.283 164 T C -0.219 174.433 174.700 -0.080 0.000 0.992 164 T CA -0.691 61.367 62.100 -0.070 0.000 0.954 164 T CB 1.117 69.953 68.868 -0.052 0.000 0.934 164 T HN 0.211 nan 8.240 nan 0.000 0.440 165 L N 3.993 125.133 121.223 -0.138 0.000 2.275 165 L HA 0.803 5.143 4.340 -0.000 0.000 0.288 165 L C -0.227 176.479 176.870 -0.274 0.000 1.046 165 L CA -0.136 54.563 54.840 -0.234 0.000 0.805 165 L CB 0.256 42.014 42.059 -0.500 0.000 1.193 165 L HN 0.757 nan 8.230 nan 0.000 0.426 166 A N 4.277 127.023 122.820 -0.124 0.000 2.384 166 A HA 0.965 5.285 4.320 -0.000 0.000 0.312 166 A C -0.978 176.575 177.584 -0.050 0.000 1.113 166 A CA -0.219 51.774 52.037 -0.075 0.000 0.779 166 A CB 1.470 20.462 19.000 -0.014 0.000 1.307 166 A HN 1.058 nan 8.150 nan 0.000 0.436 167 A N 0.604 123.250 122.820 -0.288 0.000 2.342 167 A HA 0.655 4.975 4.320 -0.000 0.000 0.323 167 A C -0.430 176.887 177.584 -0.444 0.000 1.125 167 A CA -0.484 51.072 52.037 -0.802 0.000 0.785 167 A CB 0.973 19.214 19.000 -1.266 0.000 1.221 167 A HN 0.782 nan 8.150 nan 0.000 0.463 168 Q N 1.799 121.123 119.800 -0.793 0.000 2.406 168 Q HA 0.414 4.754 4.340 -0.000 0.000 0.242 168 Q C -1.213 174.497 176.000 -0.482 0.000 1.036 168 Q CA -0.131 55.088 55.803 -0.974 0.000 0.904 168 Q CB 0.803 28.640 28.738 -1.501 0.000 1.244 168 Q HN 0.535 nan 8.270 nan 0.000 0.478 169 V N 5.074 124.829 119.914 -0.266 0.000 2.370 169 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 169 V C 0.375 176.437 176.094 -0.054 0.000 1.029 169 V CA -0.485 61.764 62.300 -0.086 0.000 0.870 169 V CB 1.190 33.043 31.823 0.050 0.000 0.984 169 V HN 0.895 nan 8.190 nan 0.000 0.451 170 R N 3.942 124.420 120.500 -0.036 0.000 3.322 170 R HA -0.247 4.093 4.340 -0.000 0.000 0.253 170 R C 1.310 177.560 176.300 -0.082 0.000 0.987 170 R CA 0.686 56.762 56.100 -0.040 0.000 0.666 170 R CB -1.553 28.745 30.300 -0.004 0.000 1.072 170 R HN 1.466 nan 8.270 nan 0.000 0.447 171 G N -1.004 107.704 108.800 -0.153 0.000 2.253 171 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.251 171 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.251 171 G C -0.037 174.723 174.900 -0.233 0.000 0.998 171 G CA 0.562 45.548 45.100 -0.189 0.000 0.621 171 G HN 0.477 nan 8.290 nan 0.000 0.524 172 E N -0.459 119.635 120.200 -0.178 0.000 2.151 172 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 172 E C -0.699 175.841 176.600 -0.100 0.000 0.936 172 E CA -0.937 55.411 56.400 -0.087 0.000 0.777 172 E CB 0.883 30.588 29.700 0.008 0.000 1.108 172 E HN 0.339 nan 8.360 nan 0.000 0.401 173 W N 2.697 123.994 121.300 -0.005 0.000 2.356 173 W HA 0.105 4.765 4.660 0.000 0.000 0.311 173 W C 0.337 176.854 176.519 -0.004 0.000 1.328 173 W CA -0.230 57.097 57.345 -0.030 0.000 1.251 173 W CB 0.696 30.138 29.460 -0.031 0.000 1.280 173 W HN 0.237 nan 8.180 nan 0.000 0.524 174 Q N 5.335 125.298 119.800 0.271 0.000 2.325 174 Q HA 0.281 4.621 4.340 -0.000 0.000 0.270 174 Q C -2.260 173.816 176.000 0.128 0.000 1.020 174 Q CA -2.270 53.668 55.803 0.224 0.000 0.785 174 Q CB 1.937 30.856 28.738 0.301 0.000 1.259 174 Q HN 0.056 nan 8.270 nan 0.000 0.452 175 P HA -0.029 nan 4.420 nan 0.000 0.265 175 P C -0.154 177.138 177.300 -0.013 0.000 1.193 175 P CA 0.383 63.498 63.100 0.026 0.000 0.765 175 P CB 0.785 32.520 31.700 0.057 0.000 0.823 176 L N 2.492 123.589 121.223 -0.209 0.000 2.347 176 L HA 0.221 4.561 4.340 -0.000 0.000 0.196 176 L C 0.212 177.054 176.870 -0.046 0.000 1.072 176 L CA 0.533 55.183 54.840 -0.316 0.000 0.817 176 L CB -0.206 41.424 42.059 -0.715 0.000 1.029 176 L HN 0.445 nan 8.230 nan 0.000 0.478 177 Y N -1.980 118.268 120.300 -0.087 0.000 2.641 177 Y HA 0.554 5.104 4.550 -0.000 0.000 0.333 177 Y C -0.698 175.271 175.900 0.114 0.000 1.174 177 Y CA -1.697 56.410 58.100 0.013 0.000 1.057 177 Y CB 0.467 38.897 38.460 -0.050 0.000 1.322 177 Y HN -0.062 nan 8.280 nan 0.000 0.457 178 T N 0.379 115.168 114.554 0.392 0.000 2.940 178 T HA 0.879 5.229 4.350 -0.000 0.000 0.288 178 T C -0.988 173.985 174.700 0.455 0.000 1.033 178 T CA -0.577 61.699 62.100 0.292 0.000 1.033 178 T CB 1.866 70.821 68.868 0.145 0.000 1.079 178 T HN 1.207 nan 8.240 nan 0.000 0.496 179 F N -1.589 118.462 119.950 0.169 0.000 2.693 179 F HA 0.730 5.256 4.527 -0.000 0.000 0.309 179 F C -0.456 175.400 175.800 0.094 0.000 1.129 179 F CA -1.100 56.960 58.000 0.100 0.000 0.948 179 F CB 1.059 40.092 39.000 0.056 0.000 1.315 179 F HN 0.870 nan 8.300 nan 0.000 0.447 180 T N -2.510 112.151 114.554 0.177 0.000 2.952 180 T HA 0.476 4.826 4.350 -0.000 0.000 0.286 180 T C 0.517 175.312 174.700 0.158 0.000 1.024 180 T CA 0.010 62.166 62.100 0.093 0.000 1.029 180 T CB 1.414 70.328 68.868 0.077 0.000 1.094 180 T HN 1.060 nan 8.240 nan 0.000 0.515 181 T N -2.095 112.496 114.554 0.061 0.000 3.235 181 T HA 0.203 4.553 4.350 -0.000 0.000 0.251 181 T C 0.367 175.090 174.700 0.039 0.000 1.060 181 T CA -0.445 61.684 62.100 0.047 0.000 0.949 181 T CB -0.512 68.349 68.868 -0.012 0.000 1.020 181 T HN 0.805 nan 8.240 nan 0.000 0.564 182 E N 2.870 123.097 120.200 0.046 0.000 2.265 182 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 182 E C -2.463 174.149 176.600 0.019 0.000 1.067 182 E CA -2.249 54.169 56.400 0.030 0.000 0.900 182 E CB 0.491 30.210 29.700 0.032 0.000 1.017 182 E HN 0.211 nan 8.360 nan 0.000 0.431 183 P HA 0.048 nan 4.420 nan 0.000 0.268 183 P C -1.093 176.210 177.300 0.004 0.000 1.205 183 P CA 0.014 63.113 63.100 -0.002 0.000 0.771 183 P CB 0.558 32.257 31.700 -0.001 0.000 0.858 184 R N 3.473 123.972 120.500 -0.001 0.000 2.445 184 R HA 0.493 4.833 4.340 -0.000 0.000 0.308 184 R C -2.364 173.943 176.300 0.012 0.000 0.961 184 R CA -2.197 53.910 56.100 0.011 0.000 0.862 184 R CB 0.449 30.759 30.300 0.017 0.000 1.144 184 R HN 0.378 nan 8.270 nan 0.000 0.447 185 P HA 0.240 nan 4.420 nan 0.000 0.274 185 P C 0.501 177.821 177.300 0.033 0.000 1.237 185 P CA -0.540 62.575 63.100 0.024 0.000 0.793 185 P CB 1.138 32.853 31.700 0.023 0.000 0.977 186 R N 0.951 121.477 120.500 0.042 0.000 2.103 186 R HA -0.195 4.144 4.340 -0.000 0.000 0.242 186 R C 1.930 178.258 176.300 0.047 0.000 1.142 186 R CA 1.425 57.560 56.100 0.057 0.000 0.960 186 R CB -0.605 29.746 30.300 0.085 0.000 0.858 186 R HN 0.375 nan 8.270 nan 0.000 0.439 187 I N 1.447 122.038 120.570 0.034 0.000 2.286 187 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 187 I C 0.996 177.126 176.117 0.021 0.000 1.115 187 I CA 1.727 63.039 61.300 0.020 0.000 1.392 187 I CB -0.284 37.722 38.000 0.010 0.000 1.065 187 I HN 0.162 nan 8.210 nan 0.000 0.418 188 D N 0.151 120.569 120.400 0.030 0.000 2.144 188 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 188 D C 2.312 178.646 176.300 0.058 0.000 0.978 188 D CA 1.307 55.331 54.000 0.039 0.000 0.833 188 D CB -0.321 40.503 40.800 0.040 0.000 0.961 188 D HN 0.355 nan 8.370 nan 0.000 0.470 189 L N 0.675 121.941 121.223 0.071 0.000 2.083 189 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 189 L C 2.271 179.086 176.870 -0.091 0.000 1.083 189 L CA 1.152 56.055 54.840 0.105 0.000 0.752 189 L CB -0.397 41.766 42.059 0.172 0.000 0.899 189 L HN -0.002 nan 8.230 nan 0.000 0.433 190 E N -0.286 119.893 120.200 -0.036 0.000 2.106 190 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 190 E C 2.306 178.915 176.600 0.015 0.000 0.984 190 E CA 1.102 57.482 56.400 -0.033 0.000 0.806 190 E CB -0.009 29.699 29.700 0.013 0.000 0.750 190 E HN 0.261 nan 8.360 nan 0.000 0.458 191 V N 0.695 120.627 119.914 0.031 0.000 2.295 191 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 191 V C 2.335 178.518 176.094 0.149 0.000 1.049 191 V CA 2.016 64.372 62.300 0.094 0.000 1.024 191 V CB -0.952 30.904 31.823 0.056 0.000 0.648 191 V HN 0.414 nan 8.190 nan 0.000 0.447 192 G N -1.166 107.674 108.800 0.067 0.000 2.446 192 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.217 192 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.217 192 G C 1.940 176.843 174.900 0.004 0.000 1.168 192 G CA 1.294 46.462 45.100 0.112 0.000 0.771 192 G HN 0.485 nan 8.290 nan 0.000 0.551 193 S N -0.915 114.497 115.700 -0.479 0.000 2.382 193 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 193 S C 1.867 176.526 174.600 0.097 0.000 1.027 193 S CA 1.345 59.304 58.200 -0.402 0.000 0.991 193 S CB -0.439 62.402 63.200 -0.599 0.000 0.823 193 S HN 0.586 nan 8.310 nan 0.000 0.469 194 W N 0.853 122.148 121.300 -0.007 0.000 2.333 194 W HA -0.265 4.395 4.660 -0.000 0.000 0.316 194 W C 1.980 178.599 176.519 0.166 0.000 1.215 194 W CA 1.735 59.126 57.345 0.075 0.000 1.278 194 W CB -0.932 28.566 29.460 0.064 0.000 1.154 194 W HN 0.490 nan 8.180 nan 0.000 0.486 195 Y N 1.289 121.688 120.300 0.166 0.000 2.070 195 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 195 Y C 2.531 178.498 175.900 0.111 0.000 1.148 195 Y CA 3.157 61.337 58.100 0.132 0.000 1.125 195 Y CB -0.931 37.635 38.460 0.176 0.000 0.975 195 Y HN -0.233 nan 8.280 nan 0.000 0.492 196 V N 0.052 120.136 119.914 0.282 0.000 2.490 196 V HA -0.269 3.850 4.120 -0.000 0.000 0.250 196 V C 2.346 178.591 176.094 0.252 0.000 1.061 196 V CA 2.093 64.560 62.300 0.279 0.000 1.064 196 V CB -1.043 31.005 31.823 0.376 0.000 0.670 196 V HN 0.651 nan 8.190 nan 0.000 0.461 197 S N -0.622 115.173 115.700 0.159 0.000 2.575 197 S HA -0.029 4.441 4.470 -0.000 0.000 0.215 197 S C 1.513 175.991 174.600 -0.204 0.000 0.966 197 S CA 0.771 58.996 58.200 0.040 0.000 0.911 197 S CB 0.092 63.296 63.200 0.007 0.000 0.780 197 S HN 0.734 nan 8.310 nan 0.000 0.514 198 T N -3.183 111.174 114.554 -0.328 0.000 2.992 198 T HA 0.225 4.574 4.350 -0.000 0.000 0.255 198 T C 0.363 174.884 174.700 -0.299 0.000 0.938 198 T CA -0.329 61.513 62.100 -0.431 0.000 0.895 198 T CB -0.581 67.769 68.868 -0.864 0.000 1.221 198 T HN 0.458 nan 8.240 nan 0.000 0.512 199 H N 4.465 123.319 119.070 -0.361 0.000 3.004 199 H HA 0.178 4.734 4.556 -0.000 0.000 0.316 199 H C -1.528 173.669 175.328 -0.218 0.000 1.014 199 H CA -1.131 54.708 56.048 -0.348 0.000 1.454 199 H CB 1.700 31.036 29.762 -0.709 0.000 1.472 199 H HN 0.098 nan 8.280 nan 0.000 0.571 200 P HA -0.075 nan 4.420 nan 0.000 0.222 200 P C 1.141 178.437 177.300 -0.006 0.000 1.147 200 P CA 1.231 64.224 63.100 -0.180 0.000 0.790 200 P CB 0.046 31.614 31.700 -0.220 0.000 0.780 201 G N -0.333 108.606 108.800 0.232 0.000 2.880 201 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.209 201 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.209 201 G C 0.648 175.608 174.900 0.100 0.000 1.157 201 G CA -0.005 45.213 45.100 0.197 0.000 0.779 201 G HN 0.337 nan 8.290 nan 0.000 0.539 202 S N -0.253 115.498 115.700 0.085 0.000 2.549 202 S HA 0.029 4.499 4.470 -0.000 0.000 0.283 202 S C 1.477 176.086 174.600 0.014 0.000 1.320 202 S CA -0.436 57.788 58.200 0.039 0.000 1.058 202 S CB 0.337 63.577 63.200 0.067 0.000 0.882 202 S HN 0.461 nan 8.310 nan 0.000 0.498 203 H N 4.098 123.049 119.070 -0.198 0.000 2.422 203 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 203 H C 0.765 175.836 175.328 -0.429 0.000 1.098 203 H CA 1.947 57.765 56.048 -0.383 0.000 1.315 203 H CB -0.041 29.344 29.762 -0.628 0.000 1.382 203 H HN 0.819 nan 8.280 nan 0.000 0.523 204 F N -0.567 119.475 119.950 0.153 0.000 2.780 204 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 204 F C 2.186 178.010 175.800 0.040 0.000 1.146 204 F CA -0.063 58.016 58.000 0.131 0.000 1.428 204 F CB 0.430 39.620 39.000 0.316 0.000 1.115 204 F HN -0.011 nan 8.300 nan 0.000 0.583 205 V N -1.007 118.962 119.914 0.091 0.000 3.263 205 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 205 V C 2.146 178.223 176.094 -0.029 0.000 1.145 205 V CA 1.703 64.014 62.300 0.019 0.000 1.107 205 V CB -0.177 31.638 31.823 -0.013 0.000 0.797 205 V HN 0.423 nan 8.190 nan 0.000 0.467 206 T N -2.446 112.071 114.554 -0.061 0.000 3.081 206 T HA 0.443 4.793 4.350 -0.000 0.000 0.250 206 T C 0.744 175.384 174.700 -0.100 0.000 1.100 206 T CA 0.696 62.750 62.100 -0.076 0.000 1.038 206 T CB 0.500 69.323 68.868 -0.075 0.000 0.962 206 T HN 0.528 nan 8.240 nan 0.000 0.516 207 G N 0.539 109.260 108.800 -0.131 0.000 2.606 207 G HA2 0.544 4.504 3.960 -0.000 0.000 0.300 207 G HA3 0.544 4.504 3.960 -0.000 0.000 0.300 207 G C -2.257 172.595 174.900 -0.080 0.000 1.360 207 G CA -0.981 44.042 45.100 -0.129 0.000 0.783 207 G HN 0.340 nan 8.290 nan 0.000 0.484 208 L N 0.488 121.681 121.223 -0.050 0.000 2.287 208 L HA 0.818 5.158 4.340 -0.000 0.000 0.287 208 L C -0.340 176.557 176.870 0.046 0.000 1.022 208 L CA -0.131 54.716 54.840 0.012 0.000 0.814 208 L CB 1.813 43.876 42.059 0.007 0.000 1.217 208 L HN 0.461 nan 8.230 nan 0.000 0.420 209 T N 4.628 119.275 114.554 0.156 0.000 2.841 209 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 209 T C -1.127 173.723 174.700 0.249 0.000 0.991 209 T CA -0.389 61.855 62.100 0.239 0.000 0.966 209 T CB 1.501 70.657 68.868 0.480 0.000 0.962 209 T HN 0.365 nan 8.240 nan 0.000 0.438 210 V N 2.035 121.995 119.914 0.076 0.000 2.760 210 V HA 0.963 5.083 4.120 -0.000 0.000 0.309 210 V C -0.466 175.529 176.094 -0.166 0.000 1.077 210 V CA -0.801 61.428 62.300 -0.118 0.000 0.910 210 V CB 1.785 33.269 31.823 -0.565 0.000 1.008 210 V HN 1.111 nan 8.190 nan 0.000 0.424 211 A N 3.112 125.938 122.820 0.011 0.000 2.587 211 A HA 0.992 5.312 4.320 -0.000 0.000 0.293 211 A C -1.588 176.201 177.584 0.340 0.000 1.087 211 A CA -0.694 51.456 52.037 0.188 0.000 0.692 211 A CB 2.320 21.374 19.000 0.090 0.000 1.291 211 A HN 1.357 nan 8.150 nan 0.000 0.407 212 V N 0.364 120.547 119.914 0.449 0.000 3.147 212 V HA 0.675 4.795 4.120 -0.000 0.000 0.299 212 V C -1.710 174.579 176.094 0.326 0.000 1.302 212 V CA -0.393 62.121 62.300 0.356 0.000 1.015 212 V CB 2.402 34.440 31.823 0.359 0.000 1.086 212 V HN 1.151 nan 8.190 nan 0.000 0.437 213 V N 4.183 124.226 119.914 0.214 0.000 2.443 213 V HA 0.584 4.704 4.120 -0.000 0.000 0.293 213 V C 0.278 176.483 176.094 0.184 0.000 1.021 213 V CA -0.022 62.363 62.300 0.142 0.000 0.848 213 V CB 1.631 33.424 31.823 -0.049 0.000 0.998 213 V HN 1.083 nan 8.190 nan 0.000 0.424 214 T N -0.418 114.295 114.554 0.265 0.000 2.849 214 T HA 0.304 4.654 4.350 -0.000 0.000 0.276 214 T C 0.795 175.677 174.700 0.304 0.000 0.971 214 T CA -0.505 61.742 62.100 0.246 0.000 0.949 214 T CB 1.149 70.169 68.868 0.253 0.000 1.093 214 T HN 0.438 nan 8.240 nan 0.000 0.545 215 D N 0.239 120.764 120.400 0.209 0.000 2.158 215 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 215 D C 1.271 177.633 176.300 0.103 0.000 0.995 215 D CA 1.386 55.472 54.000 0.142 0.000 0.846 215 D CB -0.099 40.740 40.800 0.065 0.000 0.941 215 D HN 0.588 nan 8.370 nan 0.000 0.456 216 D N -0.976 119.515 120.400 0.152 0.000 2.407 216 D HA 0.362 5.002 4.640 -0.000 0.000 0.208 216 D C 0.254 176.630 176.300 0.126 0.000 1.083 216 D CA 0.193 54.252 54.000 0.098 0.000 0.844 216 D CB 1.180 42.018 40.800 0.063 0.000 0.967 216 D HN 0.096 nan 8.370 nan 0.000 0.506 217 A N 0.137 123.063 122.820 0.176 0.000 2.599 217 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 217 A C -1.150 176.395 177.584 -0.065 0.000 1.101 217 A CA -0.736 51.297 52.037 -0.007 0.000 0.674 217 A CB 1.524 20.366 19.000 -0.263 0.000 1.277 217 A HN -0.077 nan 8.150 nan 0.000 0.419 218 R N -0.013 120.370 120.500 -0.196 0.000 2.437 218 R HA 0.565 4.905 4.340 -0.000 0.000 0.310 218 R C -1.897 174.252 176.300 -0.252 0.000 0.955 218 R CA -0.252 55.774 56.100 -0.123 0.000 0.851 218 R CB 1.545 31.802 30.300 -0.071 0.000 1.161 218 R HN 0.652 nan 8.270 nan 0.000 0.446 219 Y N 1.248 121.630 120.300 0.137 0.000 2.341 219 Y HA 0.342 4.891 4.550 -0.001 0.000 0.337 219 Y C 0.099 176.139 175.900 0.233 0.000 1.014 219 Y CA -0.777 57.447 58.100 0.206 0.000 1.111 219 Y CB 1.769 40.379 38.460 0.248 0.000 1.194 219 Y HN 0.491 nan 8.280 nan 0.000 0.462 220 N N 2.992 121.894 118.700 0.337 0.000 2.500 220 N HA 0.343 5.083 4.740 -0.000 0.000 0.291 220 N C -2.322 173.332 175.510 0.241 0.000 1.092 220 N CA -0.543 52.640 53.050 0.222 0.000 0.890 220 N CB 1.191 39.737 38.487 0.099 0.000 1.466 220 N HN 0.593 nan 8.380 nan 0.000 0.507 221 L N 2.854 124.201 121.223 0.207 0.000 2.287 221 L HA 0.691 5.031 4.340 -0.000 0.000 0.287 221 L C -0.672 176.268 176.870 0.117 0.000 1.022 221 L CA -0.495 54.461 54.840 0.195 0.000 0.814 221 L CB 0.755 42.926 42.059 0.186 0.000 1.217 221 L HN 0.565 nan 8.230 nan 0.000 0.420 222 R N 4.210 124.776 120.500 0.111 0.000 2.409 222 R HA 0.735 5.075 4.340 -0.000 0.000 0.313 222 R C 0.491 176.830 176.300 0.066 0.000 0.953 222 R CA 0.344 56.483 56.100 0.065 0.000 0.849 222 R CB 1.098 31.425 30.300 0.047 0.000 1.171 222 R HN 0.962 nan 8.270 nan 0.000 0.458 223 G N 4.803 113.633 108.800 0.049 0.000 2.622 223 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.307 223 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.307 223 G C 0.480 175.454 174.900 0.123 0.000 1.226 223 G CA 0.674 45.808 45.100 0.056 0.000 0.997 223 G HN 0.780 nan 8.290 nan 0.000 0.551 224 R N 0.985 121.563 120.500 0.130 0.000 2.313 224 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 224 R C 0.142 176.574 176.300 0.220 0.000 0.958 224 R CA 0.718 56.954 56.100 0.227 0.000 1.047 224 R CB -0.142 30.253 30.300 0.160 0.000 0.955 224 R HN 0.342 nan 8.270 nan 0.000 0.481 225 N N 1.685 120.471 118.700 0.144 0.000 2.444 225 N HA 0.162 4.902 4.740 -0.000 0.000 0.262 225 N C -1.574 174.021 175.510 0.142 0.000 0.974 225 N CA -0.550 52.550 53.050 0.083 0.000 0.933 225 N CB 2.079 40.592 38.487 0.044 0.000 1.137 225 N HN 0.069 nan 8.380 nan 0.000 0.498 226 L N 2.271 123.561 121.223 0.112 0.000 2.287 226 L HA 0.685 5.024 4.340 -0.000 0.000 0.287 226 L C -0.479 176.514 176.870 0.206 0.000 1.022 226 L CA -0.694 54.274 54.840 0.214 0.000 0.814 226 L CB 1.002 43.222 42.059 0.268 0.000 1.217 226 L HN 0.539 nan 8.230 nan 0.000 0.420 227 A N 5.002 127.974 122.820 0.253 0.000 2.324 227 A HA 0.827 5.147 4.320 -0.000 0.000 0.330 227 A C -1.173 176.502 177.584 0.152 0.000 1.165 227 A CA -0.551 51.621 52.037 0.226 0.000 0.813 227 A CB 1.399 20.600 19.000 0.336 0.000 1.197 227 A HN 0.554 nan 8.150 nan 0.000 0.484 228 V N 2.977 122.900 119.914 0.015 0.000 2.588 228 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 228 V C -0.516 175.534 176.094 -0.074 0.000 1.042 228 V CA -0.480 61.742 62.300 -0.130 0.000 0.877 228 V CB 1.603 33.340 31.823 -0.143 0.000 0.996 228 V HN 0.940 nan 8.190 nan 0.000 0.425 229 H N 5.122 124.045 119.070 -0.245 0.000 2.587 229 H HA 0.649 5.205 4.556 -0.000 0.000 0.325 229 H C -0.559 174.693 175.328 -0.126 0.000 1.012 229 H CA -0.599 55.364 56.048 -0.141 0.000 1.213 229 H CB 1.621 31.342 29.762 -0.068 0.000 1.431 229 H HN 0.642 nan 8.280 nan 0.000 0.492 230 R N 0.716 121.158 120.500 -0.097 0.000 2.836 230 R HA 0.203 4.543 4.340 -0.000 0.000 0.269 230 R C 1.154 177.411 176.300 -0.072 0.000 1.010 230 R CA -0.609 55.453 56.100 -0.062 0.000 0.930 230 R CB 1.294 31.552 30.300 -0.071 0.000 1.218 230 R HN 0.551 nan 8.270 nan 0.000 0.473 231 S N 0.420 116.095 115.700 -0.042 0.000 2.369 231 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 231 S C 2.026 176.590 174.600 -0.061 0.000 1.043 231 S CA 1.401 59.575 58.200 -0.044 0.000 1.074 231 S CB -1.026 62.156 63.200 -0.030 0.000 0.962 231 S HN 0.871 nan 8.310 nan 0.000 0.433 232 G N 1.612 110.377 108.800 -0.058 0.000 2.462 232 G HA2 0.329 4.289 3.960 -0.000 0.000 0.220 232 G HA3 0.329 4.289 3.960 -0.000 0.000 0.220 232 G C 0.349 175.202 174.900 -0.079 0.000 1.121 232 G CA 0.928 45.991 45.100 -0.061 0.000 0.758 232 G HN 1.209 nan 8.290 nan 0.000 0.559 233 A N -2.065 120.686 122.820 -0.114 0.000 2.456 233 A HA 0.638 4.957 4.320 -0.000 0.000 0.294 233 A C -0.389 177.064 177.584 -0.218 0.000 1.057 233 A CA 0.173 52.130 52.037 -0.133 0.000 0.623 233 A CB 0.189 19.125 19.000 -0.108 0.000 1.338 233 A HN 0.853 nan 8.150 nan 0.000 0.464 234 T N -1.330 113.092 114.554 -0.220 0.000 2.855 234 T HA 0.731 5.081 4.350 -0.000 0.000 0.281 234 T C -0.563 173.911 174.700 -0.377 0.000 1.007 234 T CA -0.290 61.604 62.100 -0.344 0.000 1.009 234 T CB 1.619 70.357 68.868 -0.215 0.000 0.983 234 T HN 0.900 nan 8.240 nan 0.000 0.455 235 E N 1.604 121.466 120.200 -0.563 0.000 2.246 235 E HA 0.332 4.681 4.350 -0.000 0.000 0.266 235 E C -1.435 174.770 176.600 -0.658 0.000 0.880 235 E CA -0.890 55.243 56.400 -0.445 0.000 0.762 235 E CB 1.012 30.574 29.700 -0.230 0.000 1.180 235 E HN 0.771 nan 8.360 nan 0.000 0.416 236 H N 4.793 123.849 119.070 -0.023 0.000 2.906 236 H HA 0.369 4.925 4.556 -0.000 0.000 0.324 236 H C -0.567 174.717 175.328 -0.072 0.000 0.973 236 H CA -0.534 55.497 56.048 -0.028 0.000 1.321 236 H CB 0.866 30.613 29.762 -0.025 0.000 1.535 236 H HN 0.500 nan 8.280 nan 0.000 0.518 237 I N 2.939 123.492 120.570 -0.028 0.000 2.321 237 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 237 I C 0.659 176.583 176.117 -0.321 0.000 0.998 237 I CA -0.369 60.806 61.300 -0.210 0.000 1.227 237 I CB 1.218 39.020 38.000 -0.330 0.000 1.368 237 I HN 0.213 nan 8.210 nan 0.000 0.466 238 R N 7.285 127.627 120.500 -0.263 0.000 2.215 238 R HA 0.409 4.749 4.340 -0.000 0.000 0.336 238 R C -1.165 175.006 176.300 -0.216 0.000 0.996 238 R CA -0.553 55.426 56.100 -0.201 0.000 0.847 238 R CB 0.586 30.846 30.300 -0.067 0.000 1.127 238 R HN 0.376 nan 8.270 nan 0.000 0.465 239 F N 2.891 122.874 119.950 0.055 0.000 2.471 239 F HA 0.021 4.548 4.527 -0.000 0.000 0.353 239 F C 1.473 177.293 175.800 0.033 0.000 1.113 239 F CA -0.366 57.661 58.000 0.046 0.000 1.262 239 F CB 0.854 39.885 39.000 0.052 0.000 1.146 239 F HN 0.551 nan 8.300 nan 0.000 0.578 240 D N 0.374 120.909 120.400 0.224 0.000 2.178 240 D HA -0.070 4.569 4.640 -0.000 0.000 0.202 240 D C 0.734 177.097 176.300 0.105 0.000 0.974 240 D CA 1.341 55.415 54.000 0.125 0.000 0.841 240 D CB 0.133 40.990 40.800 0.095 0.000 0.953 240 D HN 0.456 nan 8.370 nan 0.000 0.478 241 S N -2.357 113.412 115.700 0.116 0.000 2.636 241 S HA 0.609 5.078 4.470 -0.000 0.000 0.268 241 S C 0.604 175.228 174.600 0.040 0.000 1.159 241 S CA -0.224 58.015 58.200 0.065 0.000 0.815 241 S CB 1.288 64.512 63.200 0.040 0.000 1.130 241 S HN -0.068 nan 8.310 nan 0.000 0.471 242 A N 0.624 123.453 122.820 0.016 0.000 2.070 242 A HA 0.335 4.655 4.320 -0.000 0.000 0.220 242 A C 2.238 179.798 177.584 -0.041 0.000 1.159 242 A CA 1.875 53.906 52.037 -0.010 0.000 0.656 242 A CB -1.550 17.446 19.000 -0.007 0.000 0.800 242 A HN 1.552 nan 8.150 nan 0.000 0.453 243 A N -0.596 122.206 122.820 -0.030 0.000 1.877 243 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 243 A C 2.094 179.621 177.584 -0.095 0.000 1.186 243 A CA 1.939 53.949 52.037 -0.045 0.000 0.620 243 A CB -0.493 18.494 19.000 -0.021 0.000 0.822 243 A HN 0.508 nan 8.150 nan 0.000 0.443 244 Q N -0.490 119.242 119.800 -0.114 0.000 2.119 244 Q HA -0.042 4.297 4.340 -0.000 0.000 0.201 244 Q C 2.073 177.718 176.000 -0.591 0.000 0.972 244 Q CA 1.495 57.141 55.803 -0.261 0.000 0.847 244 Q CB -0.511 28.171 28.738 -0.092 0.000 0.903 244 Q HN 0.455 nan 8.270 nan 0.000 0.433 245 V N 0.165 119.818 119.914 -0.435 0.000 2.343 245 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 245 V C 1.966 177.924 176.094 -0.227 0.000 1.051 245 V CA 1.355 63.423 62.300 -0.387 0.000 1.036 245 V CB -0.496 31.260 31.823 -0.111 0.000 0.654 245 V HN 0.267 nan 8.190 nan 0.000 0.451 246 L N 0.421 121.556 121.223 -0.147 0.000 2.046 246 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 246 L C 2.237 179.054 176.870 -0.089 0.000 1.077 246 L CA 2.357 57.145 54.840 -0.087 0.000 0.747 246 L CB -0.817 41.205 42.059 -0.061 0.000 0.896 246 L HN 0.472 nan 8.230 nan 0.000 0.432 247 D N -0.925 119.398 120.400 -0.128 0.000 2.116 247 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 247 D C 2.146 178.391 176.300 -0.092 0.000 0.998 247 D CA 1.477 55.413 54.000 -0.107 0.000 0.836 247 D CB 0.048 40.775 40.800 -0.121 0.000 0.951 247 D HN 0.320 nan 8.370 nan 0.000 0.449 248 A N -0.005 122.723 122.820 -0.152 0.000 1.898 248 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 248 A C 2.440 180.125 177.584 0.169 0.000 1.181 248 A CA 1.160 53.179 52.037 -0.029 0.000 0.620 248 A CB -0.815 18.151 19.000 -0.056 0.000 0.819 248 A HN 0.401 nan 8.150 nan 0.000 0.442 249 I N -0.478 120.171 120.570 0.132 0.000 2.194 249 I HA -0.257 3.913 4.170 -0.000 0.000 0.246 249 I C 2.284 178.479 176.117 0.131 0.000 1.093 249 I CA 1.448 62.844 61.300 0.160 0.000 1.355 249 I CB -0.188 37.832 38.000 0.033 0.000 1.046 249 I HN 0.184 nan 8.210 nan 0.000 0.413 250 V N 0.462 120.408 119.914 0.053 0.000 2.446 250 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 250 V C 1.726 177.830 176.094 0.017 0.000 1.039 250 V CA 1.955 64.271 62.300 0.027 0.000 1.045 250 V CB -0.696 31.126 31.823 -0.001 0.000 0.681 250 V HN 0.427 nan 8.190 nan 0.000 0.459 251 N N -0.177 118.522 118.700 -0.002 0.000 2.240 251 N HA 0.003 4.743 4.740 -0.000 0.000 0.187 251 N C 2.034 177.502 175.510 -0.070 0.000 1.042 251 N CA 0.583 53.614 53.050 -0.031 0.000 0.861 251 N CB -0.102 38.362 38.487 -0.038 0.000 1.026 251 N HN 0.215 nan 8.380 nan 0.000 0.441 252 R N -0.049 120.381 120.500 -0.117 0.000 2.096 252 R HA -0.003 4.336 4.340 -0.000 0.000 0.235 252 R C 0.867 176.921 176.300 -0.410 0.000 1.127 252 R CA 1.220 57.137 56.100 -0.306 0.000 0.968 252 R CB -0.129 29.906 30.300 -0.442 0.000 0.861 252 R HN 0.259 nan 8.270 nan 0.000 0.440 253 F N -0.993 118.927 119.950 -0.050 0.000 2.695 253 F HA 0.287 4.814 4.527 -0.000 0.000 0.303 253 F C 1.355 177.142 175.800 -0.021 0.000 1.091 253 F CA 0.223 58.205 58.000 -0.030 0.000 1.300 253 F CB 0.906 39.912 39.000 0.010 0.000 1.071 253 F HN 0.119 nan 8.300 nan 0.000 0.578 254 G N 1.937 110.792 108.800 0.093 0.000 2.258 254 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.274 254 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.274 254 G C 0.116 175.046 174.900 0.050 0.000 1.021 254 G CA 0.004 45.133 45.100 0.048 0.000 0.798 254 G HN 0.363 nan 8.290 nan 0.000 0.507 255 I N 0.569 121.179 120.570 0.066 0.000 2.342 255 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 255 I C 0.199 176.322 176.117 0.010 0.000 1.010 255 I CA -0.649 60.670 61.300 0.032 0.000 1.308 255 I CB 1.222 39.240 38.000 0.029 0.000 1.400 255 I HN 0.109 nan 8.210 nan 0.000 0.488 256 D N 6.527 126.925 120.400 -0.003 0.000 2.295 256 D HA 0.217 4.856 4.640 -0.000 0.000 0.248 256 D C 0.428 176.719 176.300 -0.014 0.000 1.154 256 D CA -0.072 53.923 54.000 -0.008 0.000 0.857 256 D CB 1.131 41.925 40.800 -0.009 0.000 1.117 256 D HN 0.407 nan 8.370 nan 0.000 0.468 257 L N 3.252 124.467 121.223 -0.014 0.000 2.592 257 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 257 L C 2.228 179.087 176.870 -0.018 0.000 1.127 257 L CA -0.001 54.827 54.840 -0.019 0.000 0.884 257 L CB 0.153 42.201 42.059 -0.019 0.000 1.065 257 L HN 0.580 nan 8.230 nan 0.000 0.457 258 G N 0.454 109.245 108.800 -0.015 0.000 2.450 258 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 258 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 258 G C 1.028 175.919 174.900 -0.015 0.000 1.130 258 G CA 0.764 45.856 45.100 -0.014 0.000 0.760 258 G HN 0.433 nan 8.290 nan 0.000 0.557 259 D N 0.359 120.748 120.400 -0.017 0.000 2.371 259 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 259 D C 1.906 178.193 176.300 -0.021 0.000 0.986 259 D CA 0.258 54.247 54.000 -0.018 0.000 0.899 259 D CB 0.153 40.941 40.800 -0.019 0.000 0.902 259 D HN 0.357 nan 8.370 nan 0.000 0.530 260 L N 0.567 121.776 121.223 -0.023 0.000 2.667 260 L HA 0.259 4.599 4.340 -0.000 0.000 0.232 260 L C 0.887 177.745 176.870 -0.020 0.000 1.138 260 L CA -0.395 54.430 54.840 -0.025 0.000 0.921 260 L CB 0.165 42.206 42.059 -0.030 0.000 1.180 260 L HN -0.147 nan 8.230 nan 0.000 0.487 261 A N 0.140 122.949 122.820 -0.017 0.000 2.540 261 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 261 A C 1.387 178.962 177.584 -0.014 0.000 1.061 261 A CA 0.991 53.019 52.037 -0.014 0.000 0.758 261 A CB -0.060 18.932 19.000 -0.012 0.000 0.991 261 A HN 0.584 nan 8.150 nan 0.000 0.502 262 G N 1.980 110.772 108.800 -0.013 0.000 2.238 262 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 262 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 262 G C 0.348 175.240 174.900 -0.013 0.000 0.996 262 G CA 0.265 45.358 45.100 -0.012 0.000 0.632 262 G HN 0.931 nan 8.290 nan 0.000 0.503 263 R N 0.774 121.265 120.500 -0.016 0.000 2.474 263 R HA 0.484 4.824 4.340 -0.000 0.000 0.295 263 R C -0.987 175.303 176.300 -0.017 0.000 0.980 263 R CA -0.796 55.294 56.100 -0.017 0.000 0.934 263 R CB 0.996 31.284 30.300 -0.021 0.000 1.101 263 R HN -0.002 nan 8.270 nan 0.000 0.469 264 D N 2.867 123.257 120.400 -0.017 0.000 2.688 264 D HA 0.012 4.652 4.640 -0.000 0.000 0.228 264 D C 1.132 177.421 176.300 -0.019 0.000 1.116 264 D CA 0.189 54.179 54.000 -0.016 0.000 1.023 264 D CB 0.619 41.410 40.800 -0.014 0.000 1.100 264 D HN 0.282 nan 8.370 nan 0.000 0.487 265 V N 1.171 121.073 119.914 -0.021 0.000 2.287 265 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 265 V C 2.610 178.691 176.094 -0.022 0.000 1.053 265 V CA 1.706 63.992 62.300 -0.023 0.000 1.027 265 V CB -0.436 31.372 31.823 -0.025 0.000 0.646 265 V HN 0.424 nan 8.190 nan 0.000 0.447 266 Q N -0.151 119.637 119.800 -0.021 0.000 2.124 266 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 266 Q C 2.226 178.216 176.000 -0.016 0.000 0.977 266 Q CA 1.926 57.717 55.803 -0.020 0.000 0.850 266 Q CB -0.302 28.424 28.738 -0.019 0.000 0.901 266 Q HN 0.651 nan 8.270 nan 0.000 0.429 267 A N 0.580 123.391 122.820 -0.014 0.000 1.930 267 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 267 A C 2.044 179.620 177.584 -0.013 0.000 1.175 267 A CA 1.552 53.582 52.037 -0.012 0.000 0.627 267 A CB -0.510 18.483 19.000 -0.012 0.000 0.815 267 A HN 0.296 nan 8.150 nan 0.000 0.443 268 R N 0.059 120.550 120.500 -0.016 0.000 2.066 268 R HA -0.060 4.279 4.340 -0.000 0.000 0.232 268 R C 1.811 178.101 176.300 -0.016 0.000 1.131 268 R CA 2.034 58.123 56.100 -0.018 0.000 0.955 268 R CB -1.244 29.042 30.300 -0.022 0.000 0.851 268 R HN 0.237 nan 8.270 nan 0.000 0.432 269 V N 1.175 121.079 119.914 -0.016 0.000 2.324 269 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 269 V C 2.376 178.467 176.094 -0.005 0.000 1.060 269 V CA 2.051 64.344 62.300 -0.012 0.000 1.042 269 V CB -1.117 30.697 31.823 -0.015 0.000 0.650 269 V HN 0.544 nan 8.190 nan 0.000 0.450 270 A N -0.397 122.420 122.820 -0.005 0.000 2.024 270 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 270 A C 2.125 179.709 177.584 -0.001 0.000 1.164 270 A CA 1.919 53.956 52.037 0.000 0.000 0.643 270 A CB -0.455 18.544 19.000 -0.001 0.000 0.806 270 A HN 0.676 nan 8.150 nan 0.000 0.451 271 E N -0.538 119.658 120.200 -0.007 0.000 2.274 271 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 271 E C 1.106 177.699 176.600 -0.011 0.000 0.996 271 E CA 1.099 57.493 56.400 -0.010 0.000 0.840 271 E CB -0.003 29.689 29.700 -0.014 0.000 0.772 271 E HN 0.631 nan 8.360 nan 0.000 0.491 272 V N -1.779 118.128 119.914 -0.011 0.000 3.006 272 V HA 0.215 4.335 4.120 -0.000 0.000 0.357 272 V C 1.219 177.310 176.094 -0.006 0.000 1.377 272 V CA -0.125 62.165 62.300 -0.017 0.000 1.198 272 V CB -0.445 31.361 31.823 -0.029 0.000 1.216 272 V HN 0.127 nan 8.190 nan 0.000 0.520 273 L N -0.151 121.077 121.223 0.008 0.000 2.131 273 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 273 L C 1.350 178.233 176.870 0.021 0.000 1.092 273 L CA 1.566 56.422 54.840 0.027 0.000 0.759 273 L CB -0.173 41.908 42.059 0.037 0.000 0.903 273 L HN 0.443 nan 8.230 nan 0.000 0.435 274 D N -0.792 119.611 120.400 0.005 0.000 2.593 274 D HA 0.110 4.749 4.640 -0.000 0.000 0.241 274 D C 0.650 176.940 176.300 -0.016 0.000 1.257 274 D CA 0.232 54.230 54.000 -0.002 0.000 0.828 274 D CB 0.595 41.394 40.800 -0.002 0.000 1.049 274 D HN 0.288 nan 8.370 nan 0.000 0.490 275 T N 0.000 114.538 114.554 -0.026 0.000 3.816 275 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 275 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 275 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658