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 3jsn_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLSSRVNELH DLLNQYSYEY YXXXXXXXXX SEYDKLLHEL IKIEEEHPEY DATA SEQUENCE KTVDSPTVRV GGEAQASFNK VNHDTPMLSL GNAFNEDDLR KFDQRIREQI DATA SEQUENCE GNVEYMCELK IDGLAVSLKY VDGYFVQGLT RGDGTTGEDI TENLKTIHAI DATA SEQUENCE PLKMKEPLNV EVRGEAYMPR RSFLRLNEEK EKNDEQLFAN PRNAAAGSLR DATA SEQUENCE QLDSKLTAKR KLSVFIYSVN DFTDFNARSQ SEALDELDKL GFTTNKNRAR DATA SEQUENCE VNNIDGVLEY IEKWTSQRES LPYDIDGIVI KVNDLDQQDE MGFTQKSPRW DATA SEQUENCE AIAYKF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.266 176.300 -0.057 0.000 2.045 3 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 3 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 4 L N 0.287 121.439 121.223 -0.119 0.000 2.141 4 L HA -0.094 4.134 4.340 -0.187 0.000 0.209 4 L C 2.331 179.173 176.870 -0.046 0.000 1.094 4 L CA 0.865 55.569 54.840 -0.227 0.000 0.763 4 L CB -0.195 41.465 42.059 -0.666 0.000 0.908 4 L HN 0.160 nan 8.230 nan 0.000 0.437 5 S N -0.658 115.109 115.700 0.111 0.000 2.356 5 S HA -0.177 4.181 4.470 -0.187 0.000 0.223 5 S C 2.239 176.870 174.600 0.052 0.000 1.032 5 S CA 1.646 59.944 58.200 0.162 0.000 1.005 5 S CB -0.055 63.209 63.200 0.107 0.000 0.867 5 S HN 0.343 nan 8.310 nan 0.000 0.449 6 S N 0.750 116.464 115.700 0.023 0.000 2.368 6 S HA -0.070 4.287 4.470 -0.187 0.000 0.225 6 S C 1.965 176.567 174.600 0.004 0.000 1.030 6 S CA 1.175 59.380 58.200 0.008 0.000 0.999 6 S CB -0.255 62.947 63.200 0.005 0.000 0.844 6 S HN 0.287 nan 8.310 nan 0.000 0.459 7 R N 1.419 121.916 120.500 -0.006 0.000 2.075 7 R HA 0.052 4.280 4.340 -0.187 0.000 0.232 7 R C 1.980 178.286 176.300 0.011 0.000 1.126 7 R CA 1.265 57.362 56.100 -0.005 0.000 0.963 7 R CB -1.104 29.178 30.300 -0.030 0.000 0.858 7 R HN 0.267 nan 8.270 nan 0.000 0.435 8 V N 1.497 121.412 119.914 0.002 0.000 2.343 8 V HA -0.250 3.758 4.120 -0.187 0.000 0.247 8 V C 1.856 177.915 176.094 -0.059 0.000 1.051 8 V CA 2.091 64.402 62.300 0.018 0.000 1.036 8 V CB -0.623 31.233 31.823 0.056 0.000 0.654 8 V HN 0.373 nan 8.190 nan 0.000 0.451 9 N N -0.044 118.609 118.700 -0.079 0.000 2.120 9 N HA -0.195 4.432 4.740 -0.187 0.000 0.188 9 N C 1.906 177.427 175.510 0.018 0.000 1.024 9 N CA 1.717 54.717 53.050 -0.083 0.000 0.852 9 N CB -0.283 38.180 38.487 -0.039 0.000 1.003 9 N HN 0.667 nan 8.380 nan 0.000 0.424 10 E N 0.800 121.019 120.200 0.032 0.000 2.038 10 E HA -0.133 4.104 4.350 -0.187 0.000 0.195 10 E C 2.056 178.713 176.600 0.096 0.000 1.000 10 E CA 0.894 57.328 56.400 0.056 0.000 0.803 10 E CB -0.129 29.595 29.700 0.040 0.000 0.750 10 E HN 0.242 nan 8.360 nan 0.000 0.448 11 L N 0.124 121.412 121.223 0.108 0.000 2.079 11 L HA -0.229 3.999 4.340 -0.187 0.000 0.210 11 L C 2.581 179.575 176.870 0.207 0.000 1.081 11 L CA 1.489 56.410 54.840 0.135 0.000 0.752 11 L CB -0.604 41.529 42.059 0.123 0.000 0.896 11 L HN 0.350 nan 8.230 nan 0.000 0.433 12 H N -0.712 118.394 119.070 0.061 0.000 2.353 12 H HA -0.164 4.280 4.556 -0.187 0.000 0.300 12 H C 1.799 177.179 175.328 0.086 0.000 1.090 12 H CA 1.146 57.239 56.048 0.074 0.000 1.327 12 H CB 0.170 29.977 29.762 0.075 0.000 1.383 12 H HN 0.376 nan 8.280 nan 0.000 0.508 13 D N 0.785 121.310 120.400 0.209 0.000 2.097 13 D HA -0.120 4.408 4.640 -0.187 0.000 0.195 13 D C 2.426 178.810 176.300 0.140 0.000 0.989 13 D CA 0.598 54.684 54.000 0.143 0.000 0.827 13 D CB -0.304 40.554 40.800 0.096 0.000 0.966 13 D HN 0.280 nan 8.370 nan 0.000 0.456 14 L N 0.232 121.543 121.223 0.147 0.000 2.017 14 L HA -0.157 4.071 4.340 -0.187 0.000 0.208 14 L C 2.612 179.657 176.870 0.291 0.000 1.073 14 L CA 0.743 55.691 54.840 0.181 0.000 0.745 14 L CB -0.342 41.822 42.059 0.174 0.000 0.894 14 L HN 0.043 nan 8.230 nan 0.000 0.432 15 L N -0.481 120.887 121.223 0.242 0.000 2.027 15 L HA -0.198 4.029 4.340 -0.187 0.000 0.206 15 L C 2.336 179.395 176.870 0.315 0.000 1.074 15 L CA 1.048 56.052 54.840 0.274 0.000 0.745 15 L CB -0.595 41.517 42.059 0.088 0.000 0.898 15 L HN 0.346 nan 8.230 nan 0.000 0.433 16 N N -0.460 118.370 118.700 0.217 0.000 2.244 16 N HA -0.197 4.431 4.740 -0.187 0.000 0.183 16 N C 1.807 177.453 175.510 0.226 0.000 1.016 16 N CA 0.860 54.029 53.050 0.198 0.000 0.866 16 N CB -0.144 38.432 38.487 0.149 0.000 0.980 16 N HN 0.407 nan 8.380 nan 0.000 0.430 17 Q N -0.375 119.541 119.800 0.195 0.000 2.119 17 Q HA -0.111 4.117 4.340 -0.187 0.000 0.201 17 Q C 1.388 177.461 176.000 0.122 0.000 0.972 17 Q CA 1.064 56.944 55.803 0.128 0.000 0.847 17 Q CB -0.035 28.717 28.738 0.024 0.000 0.903 17 Q HN 0.438 nan 8.270 nan 0.000 0.433 18 Y N -0.078 120.337 120.300 0.193 0.000 2.224 18 Y HA -0.222 4.215 4.550 -0.188 0.000 0.289 18 Y C 2.731 178.718 175.900 0.144 0.000 1.146 18 Y CA 1.531 59.742 58.100 0.186 0.000 1.182 18 Y CB 0.042 38.650 38.460 0.247 0.000 0.983 18 Y HN 0.099 nan 8.280 nan 0.000 0.524 19 S N -1.191 114.705 115.700 0.327 0.000 2.345 19 S HA -0.209 4.148 4.470 -0.187 0.000 0.220 19 S C 1.677 176.425 174.600 0.247 0.000 1.031 19 S CA 1.050 59.418 58.200 0.280 0.000 0.996 19 S CB -0.673 62.727 63.200 0.334 0.000 0.882 19 S HN 0.429 nan 8.310 nan 0.000 0.445 20 Y N 2.463 122.830 120.300 0.112 0.000 2.384 20 Y HA -0.068 4.369 4.550 -0.188 0.000 0.289 20 Y C 1.939 177.864 175.900 0.042 0.000 1.152 20 Y CA 0.564 58.699 58.100 0.058 0.000 1.258 20 Y CB -0.370 38.102 38.460 0.020 0.000 0.979 20 Y HN 0.363 nan 8.280 nan 0.000 0.549 21 E N -1.658 118.682 120.200 0.234 0.000 2.179 21 E HA -0.175 4.063 4.350 -0.187 0.000 0.236 21 E C 1.862 178.516 176.600 0.090 0.000 0.843 21 E CA 0.698 57.150 56.400 0.086 0.000 1.245 21 E CB -0.567 29.150 29.700 0.029 0.000 1.113 21 E HN 0.281 nan 8.360 nan 0.000 0.548 22 Y N -0.633 119.701 120.300 0.057 0.000 2.207 22 Y HA -0.201 4.237 4.550 -0.187 0.000 0.287 22 Y C 0.930 176.779 175.900 -0.086 0.000 1.156 22 Y CA 1.242 59.312 58.100 -0.049 0.000 1.182 22 Y CB -0.036 38.331 38.460 -0.155 0.000 0.979 22 Y HN 0.184 nan 8.280 nan 0.000 0.521 34 E N 0.880 121.080 120.200 0.000 0.000 2.086 34 E HA -0.236 4.002 4.350 -0.187 0.000 0.200 34 E C 1.485 178.028 176.600 -0.095 0.000 1.012 34 E CA 2.000 58.403 56.400 0.004 0.000 0.812 34 E CB -0.310 29.450 29.700 0.099 0.000 0.743 34 E HN 0.755 nan 8.360 nan 0.000 0.453 35 Y N 1.613 121.684 120.300 -0.382 0.000 2.069 35 Y HA -0.348 4.090 4.550 -0.186 0.000 0.278 35 Y C 2.027 177.734 175.900 -0.322 0.000 1.175 35 Y CA 2.263 60.042 58.100 -0.535 0.000 1.134 35 Y CB -0.344 37.632 38.460 -0.806 0.000 0.965 35 Y HN 0.092 nan 8.280 nan 0.000 0.498 36 D N 0.053 120.373 120.400 -0.134 0.000 2.126 36 D HA -0.213 4.314 4.640 -0.187 0.000 0.190 36 D C 2.056 178.128 176.300 -0.379 0.000 1.001 36 D CA 1.978 55.816 54.000 -0.270 0.000 0.841 36 D CB -0.163 40.594 40.800 -0.072 0.000 0.949 36 D HN 0.441 nan 8.370 nan 0.000 0.446 37 K N 0.048 120.355 120.400 -0.155 0.000 2.057 37 K HA -0.042 4.166 4.320 -0.187 0.000 0.206 37 K C 2.478 179.021 176.600 -0.097 0.000 1.050 37 K CA 0.374 56.631 56.287 -0.049 0.000 0.935 37 K CB -0.256 32.243 32.500 -0.002 0.000 0.715 37 K HN 0.235 nan 8.250 nan 0.000 0.439 38 L N 0.891 122.015 121.223 -0.165 0.000 1.989 38 L HA -0.223 4.005 4.340 -0.187 0.000 0.211 38 L C 2.610 179.346 176.870 -0.222 0.000 1.071 38 L CA 0.871 55.615 54.840 -0.159 0.000 0.749 38 L CB -0.604 41.359 42.059 -0.160 0.000 0.890 38 L HN 0.135 nan 8.230 nan 0.000 0.431 39 L N -0.814 120.148 121.223 -0.436 0.000 2.042 39 L HA -0.247 3.980 4.340 -0.187 0.000 0.210 39 L C 2.693 179.445 176.870 -0.197 0.000 1.076 39 L CA 1.858 56.443 54.840 -0.424 0.000 0.749 39 L CB -0.715 40.933 42.059 -0.685 0.000 0.893 39 L HN 0.247 nan 8.230 nan 0.000 0.432 40 H N -0.581 118.416 119.070 -0.121 0.000 2.423 40 H HA -0.112 4.332 4.556 -0.187 0.000 0.297 40 H C 2.133 177.432 175.328 -0.048 0.000 1.075 40 H CA 1.461 57.469 56.048 -0.067 0.000 1.342 40 H CB -0.075 29.658 29.762 -0.050 0.000 1.395 40 H HN 0.577 nan 8.280 nan 0.000 0.530 41 E N 0.320 120.555 120.200 0.058 0.000 2.077 41 E HA -0.138 4.100 4.350 -0.187 0.000 0.193 41 E C 2.100 178.714 176.600 0.023 0.000 0.989 41 E CA 0.591 57.009 56.400 0.030 0.000 0.800 41 E CB 0.012 29.717 29.700 0.009 0.000 0.746 41 E HN 0.165 nan 8.360 nan 0.000 0.452 42 L N 1.008 122.238 121.223 0.010 0.000 2.056 42 L HA -0.100 4.128 4.340 -0.187 0.000 0.207 42 L C 2.096 178.992 176.870 0.042 0.000 1.078 42 L CA 1.365 56.224 54.840 0.032 0.000 0.749 42 L CB -0.332 41.744 42.059 0.028 0.000 0.901 42 L HN 0.225 nan 8.230 nan 0.000 0.433 43 I N -0.275 120.317 120.570 0.038 0.000 2.194 43 I HA -0.373 3.685 4.170 -0.187 0.000 0.246 43 I C 2.559 178.703 176.117 0.045 0.000 1.093 43 I CA 1.892 63.222 61.300 0.050 0.000 1.355 43 I CB -0.361 37.684 38.000 0.077 0.000 1.046 43 I HN 0.323 nan 8.210 nan 0.000 0.413 44 K N 1.311 121.735 120.400 0.040 0.000 2.155 44 K HA -0.114 4.094 4.320 -0.187 0.000 0.203 44 K C 2.108 178.728 176.600 0.033 0.000 1.052 44 K CA 1.081 57.384 56.287 0.026 0.000 0.948 44 K CB -0.002 32.509 32.500 0.018 0.000 0.728 44 K HN 0.231 nan 8.250 nan 0.000 0.448 45 I N 1.489 122.080 120.570 0.036 0.000 2.163 45 I HA -0.278 3.780 4.170 -0.187 0.000 0.243 45 I C 2.009 178.178 176.117 0.088 0.000 1.085 45 I CA 1.561 62.887 61.300 0.043 0.000 1.347 45 I CB -0.188 37.801 38.000 -0.017 0.000 1.044 45 I HN 0.270 nan 8.210 nan 0.000 0.408 46 E N 0.369 120.622 120.200 0.088 0.000 2.204 46 E HA -0.218 4.020 4.350 -0.187 0.000 0.195 46 E C 2.021 178.666 176.600 0.075 0.000 0.990 46 E CA 0.924 57.391 56.400 0.112 0.000 0.821 46 E CB -0.025 29.735 29.700 0.101 0.000 0.750 46 E HN 0.544 nan 8.360 nan 0.000 0.477 47 E N 0.669 120.894 120.200 0.042 0.000 2.072 47 E HA -0.148 4.089 4.350 -0.187 0.000 0.190 47 E C 1.866 178.451 176.600 -0.025 0.000 0.982 47 E CA 0.777 57.184 56.400 0.011 0.000 0.803 47 E CB 0.091 29.792 29.700 0.002 0.000 0.755 47 E HN 0.296 nan 8.360 nan 0.000 0.453 48 E N 0.108 120.282 120.200 -0.043 0.000 2.299 48 E HA -0.052 4.185 4.350 -0.187 0.000 0.193 48 E C 0.213 176.561 176.600 -0.419 0.000 0.998 48 E CA 0.745 57.035 56.400 -0.182 0.000 0.851 48 E CB 0.059 29.664 29.700 -0.159 0.000 0.795 48 E HN 0.371 nan 8.360 nan 0.000 0.492 49 H N -0.092 118.993 119.070 0.025 0.000 2.488 49 H HA 0.187 4.631 4.556 -0.187 0.000 0.237 49 H C -2.035 173.385 175.328 0.153 0.000 1.395 49 H CA -1.544 54.563 56.048 0.099 0.000 1.491 49 H CB 1.312 31.109 29.762 0.060 0.000 1.567 49 H HN -0.046 nan 8.280 nan 0.000 0.508 50 P HA -0.188 nan 4.420 nan 0.000 0.222 50 P C 1.621 179.008 177.300 0.145 0.000 1.147 50 P CA 0.890 64.062 63.100 0.121 0.000 0.790 50 P CB 0.478 32.214 31.700 0.060 0.000 0.780 51 E N -0.672 119.632 120.200 0.173 0.000 2.338 51 E HA -0.200 4.038 4.350 -0.187 0.000 0.197 51 E C 0.992 177.631 176.600 0.064 0.000 1.007 51 E CA 1.259 57.718 56.400 0.099 0.000 0.849 51 E CB -1.136 28.599 29.700 0.058 0.000 0.774 51 E HN 0.367 nan 8.360 nan 0.000 0.506 52 Y N 1.098 121.448 120.300 0.083 0.000 2.490 52 Y HA 0.137 4.575 4.550 -0.187 0.000 0.281 52 Y C 1.148 177.104 175.900 0.092 0.000 1.174 52 Y CA 0.076 58.215 58.100 0.066 0.000 1.295 52 Y CB 0.357 38.851 38.460 0.058 0.000 1.062 52 Y HN -0.146 nan 8.280 nan 0.000 0.522 53 K N 2.258 122.781 120.400 0.204 0.000 2.310 53 K HA 0.090 4.298 4.320 -0.187 0.000 0.290 53 K C 0.147 176.822 176.600 0.124 0.000 1.077 53 K CA -0.143 56.244 56.287 0.165 0.000 0.922 53 K CB 0.322 32.889 32.500 0.113 0.000 1.057 53 K HN 0.121 nan 8.250 nan 0.000 0.479 54 T N -0.532 114.127 114.554 0.175 0.000 2.824 54 T HA 0.096 4.334 4.350 -0.187 0.000 0.277 54 T C 1.486 176.249 174.700 0.105 0.000 0.975 54 T CA -0.975 61.206 62.100 0.135 0.000 0.966 54 T CB 1.310 70.310 68.868 0.220 0.000 1.054 54 T HN 0.222 nan 8.240 nan 0.000 0.533 55 V N 1.541 121.485 119.914 0.050 0.000 2.407 55 V HA -0.093 3.914 4.120 -0.187 0.000 0.248 55 V C 2.015 178.199 176.094 0.151 0.000 1.055 55 V CA 2.163 64.475 62.300 0.021 0.000 1.049 55 V CB -0.845 30.875 31.823 -0.173 0.000 0.662 55 V HN 1.051 nan 8.190 nan 0.000 0.455 56 D N -0.347 120.226 120.400 0.287 0.000 2.434 56 D HA 0.023 4.551 4.640 -0.187 0.000 0.232 56 D C 0.772 177.129 176.300 0.095 0.000 1.166 56 D CA 0.093 54.233 54.000 0.233 0.000 0.830 56 D CB -0.033 40.929 40.800 0.271 0.000 0.960 56 D HN 0.297 nan 8.370 nan 0.000 0.497 57 S N 1.065 116.799 115.700 0.056 0.000 2.537 57 S HA 0.114 4.472 4.470 -0.187 0.000 0.286 57 S C -1.626 172.882 174.600 -0.154 0.000 1.299 57 S CA -0.922 57.204 58.200 -0.123 0.000 1.067 57 S CB 1.135 64.326 63.200 -0.014 0.000 0.864 57 S HN -0.048 nan 8.310 nan 0.000 0.494 58 P HA 0.031 nan 4.420 nan 0.000 0.242 58 P C 1.222 178.476 177.300 -0.077 0.000 1.197 58 P CA 0.565 63.590 63.100 -0.125 0.000 0.765 58 P CB -0.249 31.383 31.700 -0.113 0.000 0.936 59 T N -3.555 110.952 114.554 -0.079 0.000 3.007 59 T HA -0.100 4.137 4.350 -0.187 0.000 0.270 59 T C 1.642 176.331 174.700 -0.018 0.000 1.107 59 T CA 0.991 63.067 62.100 -0.039 0.000 1.118 59 T CB -1.402 67.459 68.868 -0.011 0.000 0.889 59 T HN 0.108 nan 8.240 nan 0.000 0.506 60 V N -0.439 119.464 119.914 -0.019 0.000 2.913 60 V HA 0.047 4.055 4.120 -0.187 0.000 0.260 60 V C 2.452 178.528 176.094 -0.030 0.000 1.098 60 V CA 0.642 62.935 62.300 -0.012 0.000 1.121 60 V CB -0.846 30.977 31.823 0.000 0.000 0.714 60 V HN 0.213 nan 8.190 nan 0.000 0.487 61 R N 1.706 122.178 120.500 -0.048 0.000 2.193 61 R HA -0.009 4.219 4.340 -0.187 0.000 0.229 61 R C 2.132 178.393 176.300 -0.065 0.000 1.110 61 R CA 1.605 57.638 56.100 -0.113 0.000 0.988 61 R CB -1.345 28.890 30.300 -0.108 0.000 0.871 61 R HN 0.744 nan 8.270 nan 0.000 0.458 62 V N -2.701 117.207 119.914 -0.010 0.000 3.573 62 V HA 0.323 4.331 4.120 -0.187 0.000 0.270 62 V C 1.073 177.173 176.094 0.009 0.000 1.221 62 V CA 0.303 62.613 62.300 0.016 0.000 1.163 62 V CB -0.985 30.864 31.823 0.042 0.000 0.847 62 V HN 0.387 nan 8.190 nan 0.000 0.468 63 G N -0.835 107.962 108.800 -0.006 0.000 2.757 63 G HA2 0.417 4.265 3.960 -0.187 0.000 0.638 63 G HA3 0.417 4.265 3.960 -0.187 0.000 0.638 63 G C -0.161 174.747 174.900 0.013 0.000 1.344 63 G CA -0.218 44.884 45.100 0.004 0.000 0.855 63 G HN 1.621 nan 8.290 nan 0.000 0.537 64 G N -2.053 106.757 108.800 0.017 0.000 2.649 64 G HA2 0.673 4.521 3.960 -0.187 0.000 0.290 64 G HA3 0.673 4.521 3.960 -0.187 0.000 0.290 64 G C 0.349 175.261 174.900 0.019 0.000 1.426 64 G CA 0.715 45.825 45.100 0.017 0.000 0.794 64 G HN 0.594 nan 8.290 nan 0.000 0.483 65 E N 0.034 120.244 120.200 0.016 0.000 2.077 65 E HA -0.038 4.199 4.350 -0.187 0.000 0.193 65 E C 1.846 178.456 176.600 0.017 0.000 0.989 65 E CA 1.112 57.521 56.400 0.015 0.000 0.800 65 E CB -0.415 29.291 29.700 0.010 0.000 0.746 65 E HN 0.663 nan 8.360 nan 0.000 0.452 66 A N 2.762 125.590 122.820 0.014 0.000 2.537 66 A HA -0.035 4.173 4.320 -0.187 0.000 0.260 66 A C 0.530 178.133 177.584 0.032 0.000 1.082 66 A CA 0.134 52.181 52.037 0.017 0.000 0.765 66 A CB -0.465 18.538 19.000 0.006 0.000 1.019 66 A HN 0.191 nan 8.150 nan 0.000 0.507 67 Q N 3.177 123.004 119.800 0.045 0.000 2.313 67 Q HA 0.474 4.702 4.340 -0.187 0.000 0.266 67 Q C 0.291 176.360 176.000 0.114 0.000 0.989 67 Q CA -0.092 55.760 55.803 0.080 0.000 0.890 67 Q CB 0.761 29.538 28.738 0.065 0.000 1.200 67 Q HN 0.927 nan 8.270 nan 0.000 0.396 68 A N 3.228 126.151 122.820 0.171 0.000 2.429 68 A HA 0.098 4.306 4.320 -0.187 0.000 0.242 68 A C 1.074 178.818 177.584 0.266 0.000 1.088 68 A CA 0.262 52.379 52.037 0.134 0.000 0.784 68 A CB 0.208 19.214 19.000 0.009 0.000 1.038 68 A HN 1.060 nan 8.150 nan 0.000 0.501 69 S N -0.164 115.639 115.700 0.171 0.000 2.406 69 S HA 0.034 4.392 4.470 -0.187 0.000 0.224 69 S C 0.661 175.528 174.600 0.445 0.000 1.030 69 S CA 1.008 59.339 58.200 0.217 0.000 0.958 69 S CB -0.744 62.507 63.200 0.085 0.000 0.811 69 S HN 1.195 nan 8.310 nan 0.000 0.489 70 F N 1.614 121.560 119.950 -0.006 0.000 3.057 70 F HA -0.207 4.208 4.527 -0.187 0.000 0.287 70 F C 0.266 176.061 175.800 -0.009 0.000 0.834 70 F CA 0.214 58.213 58.000 -0.002 0.000 1.147 70 F CB -2.619 36.383 39.000 0.004 0.000 1.245 70 F HN 0.277 nan 8.300 nan 0.000 0.509 71 N N 0.832 119.600 118.700 0.114 0.000 2.441 71 N HA 0.191 4.819 4.740 -0.187 0.000 0.251 71 N C 0.126 175.646 175.510 0.016 0.000 1.242 71 N CA -0.148 52.932 53.050 0.051 0.000 0.898 71 N CB 0.441 38.937 38.487 0.016 0.000 1.100 71 N HN 0.057 nan 8.380 nan 0.000 0.443 72 K N 1.374 121.777 120.400 0.005 0.000 2.258 72 K HA 0.374 4.582 4.320 -0.187 0.000 0.284 72 K C -1.085 175.483 176.600 -0.053 0.000 1.051 72 K CA -0.225 56.048 56.287 -0.024 0.000 0.923 72 K CB 1.173 33.666 32.500 -0.012 0.000 1.046 72 K HN 0.173 nan 8.250 nan 0.000 0.474 73 V N 3.278 123.134 119.914 -0.097 0.000 2.760 73 V HA 0.304 4.311 4.120 -0.187 0.000 0.309 73 V C -0.596 175.378 176.094 -0.199 0.000 1.077 73 V CA -1.312 60.919 62.300 -0.115 0.000 0.910 73 V CB 2.037 33.799 31.823 -0.100 0.000 1.008 73 V HN 0.682 nan 8.190 nan 0.000 0.424 74 N N 2.699 121.303 118.700 -0.159 0.000 2.513 74 N HA 0.236 4.864 4.740 -0.187 0.000 0.268 74 N C -0.031 175.365 175.510 -0.191 0.000 1.180 74 N CA -0.234 52.702 53.050 -0.190 0.000 0.948 74 N CB 0.312 38.750 38.487 -0.081 0.000 1.083 74 N HN 0.621 nan 8.380 nan 0.000 0.455 75 H N 0.962 120.030 119.070 -0.003 0.000 2.852 75 H HA -0.028 4.416 4.556 -0.186 0.000 0.362 75 H C 0.551 175.877 175.328 -0.004 0.000 1.122 75 H CA 0.119 56.166 56.048 -0.002 0.000 1.419 75 H CB 0.801 30.564 29.762 0.002 0.000 1.401 75 H HN 0.500 nan 8.280 nan 0.000 0.609 76 D N 1.056 121.525 120.400 0.115 0.000 2.104 76 D HA -0.086 4.442 4.640 -0.187 0.000 0.194 76 D C 0.204 176.537 176.300 0.055 0.000 0.994 76 D CA 1.568 55.604 54.000 0.060 0.000 0.830 76 D CB 0.095 40.922 40.800 0.046 0.000 0.959 76 D HN 0.427 nan 8.370 nan 0.000 0.452 77 T N 1.346 115.940 114.554 0.066 0.000 2.824 77 T HA 0.438 4.676 4.350 -0.187 0.000 0.282 77 T C -2.640 172.106 174.700 0.076 0.000 0.993 77 T CA -1.582 60.544 62.100 0.045 0.000 0.967 77 T CB 2.359 71.234 68.868 0.012 0.000 0.960 77 T HN -0.221 nan 8.240 nan 0.000 0.441 78 P HA 0.134 nan 4.420 nan 0.000 0.266 78 P C -0.153 177.175 177.300 0.047 0.000 1.195 78 P CA -0.046 63.113 63.100 0.098 0.000 0.768 78 P CB 0.352 32.085 31.700 0.055 0.000 0.838 79 M N 1.833 121.441 119.600 0.014 0.000 2.228 79 M HA 0.161 4.529 4.480 -0.187 0.000 0.326 79 M C 0.551 176.879 176.300 0.046 0.000 1.122 79 M CA -0.291 54.998 55.300 -0.017 0.000 1.161 79 M CB 0.095 32.636 32.600 -0.099 0.000 1.437 79 M HN 0.164 nan 8.290 nan 0.000 0.465 80 L N 0.770 122.035 121.223 0.071 0.000 2.461 80 L HA 0.109 4.337 4.340 -0.187 0.000 0.272 80 L C 0.424 177.309 176.870 0.025 0.000 1.197 80 L CA 0.015 54.903 54.840 0.081 0.000 0.836 80 L CB 0.843 42.937 42.059 0.058 0.000 1.105 80 L HN 0.654 nan 8.230 nan 0.000 0.477 81 S N 3.894 119.605 115.700 0.018 0.000 2.594 81 S HA 0.487 4.845 4.470 -0.187 0.000 0.322 81 S C -0.525 174.032 174.600 -0.071 0.000 1.085 81 S CA -0.747 57.444 58.200 -0.015 0.000 1.116 81 S CB 0.234 63.442 63.200 0.014 0.000 0.979 81 S HN 0.398 nan 8.310 nan 0.000 0.465 82 L N 4.203 125.356 121.223 -0.117 0.000 2.326 82 L HA 0.501 4.729 4.340 -0.187 0.000 0.278 82 L C 1.441 178.209 176.870 -0.170 0.000 1.092 82 L CA -0.794 53.935 54.840 -0.185 0.000 0.810 82 L CB 0.783 42.709 42.059 -0.222 0.000 1.153 82 L HN 0.727 nan 8.230 nan 0.000 0.439 83 G N 2.135 110.822 108.800 -0.187 0.000 2.664 83 G HA2 0.086 3.934 3.960 -0.187 0.000 0.242 83 G HA3 0.086 3.934 3.960 -0.187 0.000 0.242 83 G C -0.284 174.462 174.900 -0.258 0.000 1.225 83 G CA -0.482 44.515 45.100 -0.172 0.000 0.849 83 G HN 0.638 nan 8.290 nan 0.000 0.581 84 N N -0.724 117.809 118.700 -0.279 0.000 2.384 84 N HA 0.640 5.268 4.740 -0.187 0.000 0.301 84 N C -0.384 174.772 175.510 -0.590 0.000 1.133 84 N CA -0.275 52.465 53.050 -0.516 0.000 0.853 84 N CB 2.090 40.175 38.487 -0.671 0.000 1.241 84 N HN 0.705 nan 8.380 nan 0.000 0.502 85 A N 0.554 122.931 122.820 -0.739 0.000 2.374 85 A HA 0.731 4.938 4.320 -0.187 0.000 0.317 85 A C -0.831 176.267 177.584 -0.810 0.000 1.094 85 A CA -0.405 51.317 52.037 -0.525 0.000 0.765 85 A CB 0.547 19.414 19.000 -0.222 0.000 1.268 85 A HN 0.602 nan 8.150 nan 0.000 0.438 86 F N 0.337 120.227 119.950 -0.100 0.000 2.817 86 F HA 0.202 4.615 4.527 -0.190 0.000 0.333 86 F C 0.567 176.369 175.800 0.003 0.000 1.085 86 F CA 0.133 58.027 58.000 -0.176 0.000 1.170 86 F CB 0.438 39.365 39.000 -0.122 0.000 1.066 86 F HN 0.750 nan 8.300 nan 0.000 0.564 87 N N -1.842 117.021 118.700 0.272 0.000 3.179 87 N HA 0.094 4.722 4.740 -0.187 0.000 0.250 87 N C 0.290 175.914 175.510 0.191 0.000 1.507 87 N CA -0.561 52.652 53.050 0.272 0.000 0.883 87 N CB 0.412 39.005 38.487 0.177 0.000 1.435 87 N HN -0.050 nan 8.380 nan 0.000 0.532 88 E N -0.372 119.901 120.200 0.122 0.000 2.153 88 E HA -0.273 3.964 4.350 -0.187 0.000 0.194 88 E C 0.508 177.140 176.600 0.052 0.000 0.988 88 E CA 1.744 58.176 56.400 0.053 0.000 0.811 88 E CB -0.153 29.569 29.700 0.036 0.000 0.746 88 E HN 0.661 nan 8.360 nan 0.000 0.466 89 D N 0.301 120.741 120.400 0.066 0.000 2.117 89 D HA -0.180 4.348 4.640 -0.187 0.000 0.198 89 D C 1.452 177.792 176.300 0.066 0.000 0.982 89 D CA 1.575 55.611 54.000 0.060 0.000 0.828 89 D CB -0.090 40.746 40.800 0.060 0.000 0.967 89 D HN 0.167 nan 8.370 nan 0.000 0.464 90 D N -0.289 120.157 120.400 0.077 0.000 2.149 90 D HA -0.122 4.405 4.640 -0.187 0.000 0.198 90 D C 2.119 178.458 176.300 0.065 0.000 0.990 90 D CA 0.659 54.699 54.000 0.067 0.000 0.839 90 D CB -0.167 40.664 40.800 0.051 0.000 0.948 90 D HN 0.349 nan 8.370 nan 0.000 0.460 91 L N -0.004 121.248 121.223 0.049 0.000 2.179 91 L HA 0.021 4.248 4.340 -0.187 0.000 0.208 91 L C 2.481 179.415 176.870 0.107 0.000 1.096 91 L CA 0.605 55.473 54.840 0.046 0.000 0.779 91 L CB -0.087 41.942 42.059 -0.049 0.000 0.922 91 L HN -0.102 nan 8.230 nan 0.000 0.443 92 R N 0.109 120.650 120.500 0.069 0.000 2.115 92 R HA -0.089 4.139 4.340 -0.187 0.000 0.226 92 R C 2.205 178.545 176.300 0.068 0.000 1.100 92 R CA 0.839 56.974 56.100 0.059 0.000 0.980 92 R CB -0.041 30.283 30.300 0.040 0.000 0.875 92 R HN 0.317 nan 8.270 nan 0.000 0.445 93 K N 0.017 120.467 120.400 0.082 0.000 2.057 93 K HA -0.128 4.080 4.320 -0.187 0.000 0.206 93 K C 1.848 178.507 176.600 0.099 0.000 1.050 93 K CA 1.192 57.524 56.287 0.076 0.000 0.935 93 K CB -0.211 32.334 32.500 0.077 0.000 0.715 93 K HN 0.049 nan 8.250 nan 0.000 0.439 94 F N 2.649 122.588 119.950 -0.019 0.000 2.069 94 F HA -0.274 4.141 4.527 -0.187 0.000 0.298 94 F C 1.863 177.671 175.800 0.013 0.000 1.113 94 F CA 2.240 60.225 58.000 -0.024 0.000 1.214 94 F CB -0.488 38.470 39.000 -0.070 0.000 0.978 94 F HN 0.091 nan 8.300 nan 0.000 0.474 95 D N -0.798 119.568 120.400 -0.056 0.000 2.183 95 D HA -0.218 4.310 4.640 -0.187 0.000 0.203 95 D C 2.186 178.447 176.300 -0.065 0.000 0.969 95 D CA 1.147 55.083 54.000 -0.107 0.000 0.842 95 D CB -0.350 40.487 40.800 0.062 0.000 0.957 95 D HN 0.556 nan 8.370 nan 0.000 0.484 96 Q N 0.269 120.053 119.800 -0.027 0.000 2.079 96 Q HA -0.216 4.012 4.340 -0.187 0.000 0.200 96 Q C 2.337 178.312 176.000 -0.042 0.000 0.974 96 Q CA 1.165 56.956 55.803 -0.019 0.000 0.840 96 Q CB -0.130 28.610 28.738 0.003 0.000 0.898 96 Q HN 0.193 nan 8.270 nan 0.000 0.430 97 R N 0.132 120.599 120.500 -0.056 0.000 2.096 97 R HA -0.174 4.053 4.340 -0.187 0.000 0.240 97 R C 2.175 178.420 176.300 -0.092 0.000 1.139 97 R CA 1.977 58.040 56.100 -0.061 0.000 0.952 97 R CB -0.370 29.898 30.300 -0.052 0.000 0.854 97 R HN 0.417 nan 8.270 nan 0.000 0.436 98 I N 0.145 120.615 120.570 -0.167 0.000 2.142 98 I HA -0.296 3.762 4.170 -0.187 0.000 0.240 98 I C 2.645 178.703 176.117 -0.099 0.000 1.078 98 I CA 1.488 62.693 61.300 -0.158 0.000 1.343 98 I CB -0.282 37.572 38.000 -0.243 0.000 1.046 98 I HN 0.230 nan 8.210 nan 0.000 0.405 99 R N 0.454 120.907 120.500 -0.079 0.000 2.075 99 R HA -0.161 4.067 4.340 -0.187 0.000 0.232 99 R C 2.198 178.472 176.300 -0.044 0.000 1.126 99 R CA 1.350 57.416 56.100 -0.056 0.000 0.963 99 R CB -0.254 30.027 30.300 -0.032 0.000 0.858 99 R HN 0.438 nan 8.270 nan 0.000 0.435 100 E N 0.383 120.560 120.200 -0.037 0.000 2.110 100 E HA -0.247 3.991 4.350 -0.187 0.000 0.193 100 E C 2.069 178.653 176.600 -0.027 0.000 0.988 100 E CA 1.154 57.538 56.400 -0.027 0.000 0.804 100 E CB 0.061 29.749 29.700 -0.019 0.000 0.745 100 E HN 0.314 nan 8.360 nan 0.000 0.458 101 Q N 0.330 120.110 119.800 -0.033 0.000 2.020 101 Q HA -0.103 4.125 4.340 -0.187 0.000 0.198 101 Q C 1.961 177.942 176.000 -0.032 0.000 0.974 101 Q CA 1.624 57.411 55.803 -0.027 0.000 0.829 101 Q CB 0.209 28.932 28.738 -0.024 0.000 0.894 101 Q HN 0.450 nan 8.270 nan 0.000 0.433 102 I N -4.876 115.666 120.570 -0.046 0.000 4.442 102 I HA 0.508 4.565 4.170 -0.187 0.000 0.331 102 I C 0.653 176.732 176.117 -0.063 0.000 1.364 102 I CA 0.089 61.357 61.300 -0.053 0.000 1.207 102 I CB 0.984 38.946 38.000 -0.063 0.000 1.298 102 I HN 0.274 nan 8.210 nan 0.000 0.463 103 G N 3.029 111.793 108.800 -0.060 0.000 2.512 103 G HA2 -0.343 3.504 3.960 -0.187 0.000 0.240 103 G HA3 -0.343 3.504 3.960 -0.187 0.000 0.240 103 G C -0.448 174.403 174.900 -0.082 0.000 1.246 103 G CA 0.186 45.249 45.100 -0.061 0.000 0.919 103 G HN 0.716 nan 8.290 nan 0.000 0.577 104 N N 0.006 118.657 118.700 -0.082 0.000 2.513 104 N HA 0.461 5.088 4.740 -0.187 0.000 0.268 104 N C 0.221 175.642 175.510 -0.149 0.000 1.180 104 N CA 0.643 53.633 53.050 -0.100 0.000 0.948 104 N CB 1.098 39.539 38.487 -0.077 0.000 1.083 104 N HN 1.700 nan 8.380 nan 0.000 0.455 105 V N -0.570 119.211 119.914 -0.221 0.000 3.130 105 V HA 0.727 4.735 4.120 -0.187 0.000 0.310 105 V C -0.623 175.228 176.094 -0.404 0.000 1.158 105 V CA -0.921 61.181 62.300 -0.330 0.000 1.029 105 V CB 1.801 33.351 31.823 -0.456 0.000 1.057 105 V HN 0.620 nan 8.190 nan 0.000 0.436 106 E N 0.503 120.468 120.200 -0.392 0.000 2.264 106 E HA 0.727 4.964 4.350 -0.187 0.000 0.260 106 E C -1.836 174.474 176.600 -0.482 0.000 0.961 106 E CA -0.425 55.772 56.400 -0.339 0.000 0.834 106 E CB 1.735 31.338 29.700 -0.160 0.000 1.230 106 E HN 0.725 nan 8.360 nan 0.000 0.412 107 Y N 0.262 120.548 120.300 -0.023 0.000 2.446 107 Y HA 0.412 4.851 4.550 -0.185 0.000 0.345 107 Y C -0.268 175.602 175.900 -0.051 0.000 0.984 107 Y CA -0.798 57.294 58.100 -0.013 0.000 1.058 107 Y CB 1.602 40.065 38.460 0.005 0.000 1.220 107 Y HN 0.314 nan 8.280 nan 0.000 0.455 108 M N 3.336 123.007 119.600 0.118 0.000 2.157 108 M HA 0.482 4.849 4.480 -0.187 0.000 0.354 108 M C -1.491 174.767 176.300 -0.071 0.000 1.170 108 M CA -0.118 55.187 55.300 0.008 0.000 1.060 108 M CB 0.297 32.898 32.600 0.003 0.000 1.615 108 M HN 0.774 nan 8.290 nan 0.000 0.460 109 C N 4.293 123.439 119.300 -0.258 0.000 2.382 109 C HA 0.686 5.034 4.460 -0.187 0.000 0.327 109 C C -0.604 174.122 174.990 -0.440 0.000 1.250 109 C CA -0.550 58.162 59.018 -0.509 0.000 1.707 109 C CB 1.129 28.151 27.740 -1.196 0.000 2.272 109 C HN 0.845 nan 8.230 nan 0.000 0.506 110 E N 1.414 121.458 120.200 -0.260 0.000 2.413 110 E HA 0.452 4.690 4.350 -0.187 0.000 0.277 110 E C -1.471 175.067 176.600 -0.104 0.000 0.958 110 E CA -0.732 55.583 56.400 -0.141 0.000 0.779 110 E CB 1.394 31.015 29.700 -0.131 0.000 1.278 110 E HN 0.472 nan 8.360 nan 0.000 0.456 111 L N 1.646 122.771 121.223 -0.164 0.000 2.349 111 L HA 0.316 4.544 4.340 -0.187 0.000 0.275 111 L C 0.215 176.988 176.870 -0.162 0.000 1.115 111 L CA -0.299 54.440 54.840 -0.168 0.000 0.820 111 L CB 0.358 42.255 42.059 -0.271 0.000 1.135 111 L HN 0.327 nan 8.230 nan 0.000 0.445 112 K N 4.074 124.399 120.400 -0.126 0.000 2.263 112 K HA 0.283 4.491 4.320 -0.187 0.000 0.282 112 K C -0.362 176.188 176.600 -0.084 0.000 1.089 112 K CA -0.699 55.493 56.287 -0.158 0.000 0.907 112 K CB 0.431 32.830 32.500 -0.168 0.000 1.148 112 K HN 0.349 nan 8.250 nan 0.000 0.470 113 I N 3.126 123.638 120.570 -0.096 0.000 2.648 113 I HA -0.048 4.010 4.170 -0.187 0.000 0.284 113 I C 0.486 176.609 176.117 0.010 0.000 1.153 113 I CA -0.014 61.267 61.300 -0.032 0.000 1.426 113 I CB 0.587 38.558 38.000 -0.049 0.000 1.381 113 I HN 0.646 nan 8.210 nan 0.000 0.571 114 D N 5.484 125.916 120.400 0.053 0.000 2.517 114 D HA 0.467 4.995 4.640 -0.187 0.000 0.220 114 D C 0.291 176.630 176.300 0.064 0.000 1.158 114 D CA 0.215 54.243 54.000 0.047 0.000 0.992 114 D CB 0.138 40.966 40.800 0.047 0.000 1.058 114 D HN 0.780 nan 8.370 nan 0.000 0.516 115 G N 1.214 110.056 108.800 0.069 0.000 3.058 115 G HA2 0.397 4.245 3.960 -0.187 0.000 0.282 115 G HA3 0.397 4.245 3.960 -0.187 0.000 0.282 115 G C -1.354 173.586 174.900 0.066 0.000 1.248 115 G CA -0.693 44.464 45.100 0.096 0.000 0.822 115 G HN 0.320 nan 8.290 nan 0.000 0.579 116 L N 1.680 122.944 121.223 0.067 0.000 2.261 116 L HA 0.735 4.962 4.340 -0.187 0.000 0.289 116 L C 0.803 177.716 176.870 0.072 0.000 1.059 116 L CA -0.586 54.286 54.840 0.054 0.000 0.816 116 L CB 0.287 42.367 42.059 0.035 0.000 1.191 116 L HN 0.723 nan 8.230 nan 0.000 0.431 117 A N 5.448 128.314 122.820 0.076 0.000 2.477 117 A HA 0.565 4.773 4.320 -0.187 0.000 0.246 117 A C -0.253 177.375 177.584 0.074 0.000 1.078 117 A CA 0.279 52.378 52.037 0.102 0.000 0.770 117 A CB 0.063 19.121 19.000 0.097 0.000 1.011 117 A HN 1.132 nan 8.150 nan 0.000 0.494 118 V N 0.074 120.024 119.914 0.060 0.000 3.130 118 V HA 0.928 4.936 4.120 -0.187 0.000 0.310 118 V C -0.254 175.829 176.094 -0.017 0.000 1.158 118 V CA -0.208 62.112 62.300 0.035 0.000 1.029 118 V CB 1.756 33.598 31.823 0.033 0.000 1.057 118 V HN 1.374 nan 8.190 nan 0.000 0.436 119 S N 2.156 117.854 115.700 -0.003 0.000 2.502 119 S HA 0.839 5.196 4.470 -0.187 0.000 0.304 119 S C -0.907 173.743 174.600 0.084 0.000 1.097 119 S CA -0.753 57.426 58.200 -0.035 0.000 1.045 119 S CB 1.295 64.426 63.200 -0.115 0.000 1.019 119 S HN 0.892 nan 8.310 nan 0.000 0.481 120 L N 2.692 123.980 121.223 0.108 0.000 2.298 120 L HA 0.555 4.783 4.340 -0.187 0.000 0.284 120 L C -0.006 177.063 176.870 0.333 0.000 1.013 120 L CA -0.659 54.353 54.840 0.286 0.000 0.824 120 L CB 1.459 43.652 42.059 0.224 0.000 1.221 120 L HN 0.700 nan 8.230 nan 0.000 0.418 121 K N 3.190 123.744 120.400 0.256 0.000 2.227 121 K HA 0.400 4.608 4.320 -0.187 0.000 0.280 121 K C -1.551 175.087 176.600 0.063 0.000 1.041 121 K CA -0.381 56.009 56.287 0.172 0.000 0.905 121 K CB 0.736 33.276 32.500 0.065 0.000 1.068 121 K HN 0.370 nan 8.250 nan 0.000 0.470 122 Y N 2.473 122.901 120.300 0.213 0.000 2.335 122 Y HA 0.362 4.799 4.550 -0.187 0.000 0.338 122 Y C -0.485 175.510 175.900 0.159 0.000 0.977 122 Y CA -0.874 57.363 58.100 0.228 0.000 1.114 122 Y CB 2.077 40.684 38.460 0.245 0.000 1.182 122 Y HN 0.155 nan 8.280 nan 0.000 0.463 123 V N 3.245 123.309 119.914 0.250 0.000 2.407 123 V HA 0.185 4.192 4.120 -0.187 0.000 0.291 123 V C -0.473 175.773 176.094 0.254 0.000 1.018 123 V CA -1.128 61.286 62.300 0.190 0.000 0.842 123 V CB 1.351 33.233 31.823 0.098 0.000 0.996 123 V HN 0.919 nan 8.190 nan 0.000 0.426 124 D N 4.259 124.788 120.400 0.215 0.000 2.751 124 D HA -0.178 4.349 4.640 -0.187 0.000 0.233 124 D C 1.322 177.786 176.300 0.273 0.000 1.149 124 D CA 1.895 56.034 54.000 0.233 0.000 0.682 124 D CB -0.860 40.100 40.800 0.266 0.000 1.068 124 D HN 1.388 nan 8.370 nan 0.000 0.429 125 G N -1.974 106.969 108.800 0.239 0.000 2.189 125 G HA2 -0.384 3.464 3.960 -0.187 0.000 0.267 125 G HA3 -0.384 3.464 3.960 -0.187 0.000 0.267 125 G C 0.120 175.128 174.900 0.179 0.000 0.975 125 G CA 0.479 45.679 45.100 0.166 0.000 0.644 125 G HN 0.518 nan 8.290 nan 0.000 0.537 126 Y N -0.648 119.807 120.300 0.258 0.000 2.334 126 Y HA 0.586 5.024 4.550 -0.187 0.000 0.328 126 Y C 0.509 176.443 175.900 0.056 0.000 1.130 126 Y CA -1.260 56.954 58.100 0.189 0.000 1.163 126 Y CB 0.870 39.373 38.460 0.072 0.000 1.207 126 Y HN 0.110 nan 8.280 nan 0.000 0.471 127 F N 4.432 124.284 119.950 -0.164 0.000 2.502 127 F HA 0.273 4.689 4.527 -0.186 0.000 0.371 127 F C 0.601 176.236 175.800 -0.275 0.000 1.083 127 F CA -0.862 56.735 58.000 -0.672 0.000 1.174 127 F CB 0.360 39.077 39.000 -0.472 0.000 1.096 127 F HN 0.311 nan 8.300 nan 0.000 0.545 128 V N 2.228 121.751 119.914 -0.652 0.000 3.485 128 V HA 0.340 4.347 4.120 -0.187 0.000 0.280 128 V C -0.280 175.449 176.094 -0.608 0.000 1.495 128 V CA 0.155 62.136 62.300 -0.530 0.000 1.018 128 V CB -0.275 31.412 31.823 -0.226 0.000 0.818 128 V HN 0.740 nan 8.190 nan 0.000 0.436 129 Q N 0.258 119.647 119.800 -0.685 0.000 2.327 129 Q HA 0.615 4.842 4.340 -0.187 0.000 0.265 129 Q C -1.117 174.759 176.000 -0.208 0.000 0.993 129 Q CA 0.009 55.570 55.803 -0.404 0.000 0.885 129 Q CB 2.191 30.821 28.738 -0.180 0.000 1.379 129 Q HN 0.522 nan 8.270 nan 0.000 0.408 130 G N 3.884 112.632 108.800 -0.088 0.000 2.609 130 G HA2 0.638 4.486 3.960 -0.187 0.000 0.308 130 G HA3 0.638 4.486 3.960 -0.187 0.000 0.308 130 G C -1.162 173.773 174.900 0.058 0.000 1.369 130 G CA -0.374 44.836 45.100 0.184 0.000 0.958 130 G HN 0.494 nan 8.290 nan 0.000 0.499 131 L N 1.578 122.855 121.223 0.089 0.000 2.333 131 L HA 0.558 4.786 4.340 -0.187 0.000 0.269 131 L C 1.028 177.959 176.870 0.101 0.000 1.010 131 L CA -1.122 53.760 54.840 0.070 0.000 0.818 131 L CB 2.416 44.556 42.059 0.134 0.000 1.306 131 L HN 0.679 nan 8.230 nan 0.000 0.430 132 T N -2.244 112.345 114.554 0.059 0.000 2.856 132 T HA 0.072 4.310 4.350 -0.187 0.000 0.306 132 T C 1.025 175.835 174.700 0.183 0.000 1.062 132 T CA -0.331 61.817 62.100 0.080 0.000 1.083 132 T CB 1.071 69.965 68.868 0.044 0.000 0.984 132 T HN 0.755 nan 8.240 nan 0.000 0.542 133 R N 1.257 121.841 120.500 0.140 0.000 2.120 133 R HA 0.083 4.311 4.340 -0.187 0.000 0.234 133 R C 1.670 178.126 176.300 0.259 0.000 1.123 133 R CA 1.437 57.633 56.100 0.161 0.000 0.975 133 R CB -1.200 29.142 30.300 0.071 0.000 0.866 133 R HN 1.107 nan 8.270 nan 0.000 0.446 134 G N 0.801 109.689 108.800 0.147 0.000 2.583 134 G HA2 -0.434 3.413 3.960 -0.187 0.000 0.292 134 G HA3 -0.434 3.413 3.960 -0.187 0.000 0.292 134 G C 0.042 174.999 174.900 0.095 0.000 1.203 134 G CA 0.598 45.761 45.100 0.104 0.000 0.987 134 G HN 0.633 nan 8.290 nan 0.000 0.554 135 D N 0.988 121.436 120.400 0.080 0.000 2.336 135 D HA 0.399 4.927 4.640 -0.187 0.000 0.229 135 D C 1.780 178.131 176.300 0.084 0.000 1.061 135 D CA 1.383 55.422 54.000 0.065 0.000 0.875 135 D CB -0.129 40.697 40.800 0.043 0.000 0.904 135 D HN 2.130 nan 8.370 nan 0.000 0.525 136 G N -0.964 107.922 108.800 0.143 0.000 2.284 136 G HA2 -0.330 3.518 3.960 -0.187 0.000 0.230 136 G HA3 -0.330 3.518 3.960 -0.187 0.000 0.230 136 G C 1.280 176.324 174.900 0.240 0.000 1.021 136 G CA 0.487 45.678 45.100 0.150 0.000 0.619 136 G HN 0.388 nan 8.290 nan 0.000 0.510 137 T N 0.129 114.783 114.554 0.166 0.000 3.056 137 T HA 0.337 4.574 4.350 -0.187 0.000 0.241 137 T C 0.733 175.403 174.700 -0.050 0.000 1.006 137 T CA 1.633 63.797 62.100 0.107 0.000 1.115 137 T CB 0.456 69.347 68.868 0.039 0.000 0.939 137 T HN 0.392 nan 8.240 nan 0.000 0.462 138 T N 1.677 116.177 114.554 -0.090 0.000 2.812 138 T HA 0.659 4.897 4.350 -0.187 0.000 0.282 138 T C -0.020 174.575 174.700 -0.176 0.000 0.990 138 T CA -0.692 61.289 62.100 -0.198 0.000 0.960 138 T CB 1.776 70.593 68.868 -0.087 0.000 0.948 138 T HN 0.308 nan 8.240 nan 0.000 0.438 139 G N 1.587 110.206 108.800 -0.302 0.000 2.735 139 G HA2 0.717 4.565 3.960 -0.187 0.000 0.301 139 G HA3 0.717 4.565 3.960 -0.187 0.000 0.301 139 G C -1.179 173.676 174.900 -0.074 0.000 1.279 139 G CA -0.798 44.244 45.100 -0.098 0.000 1.019 139 G HN 0.617 nan 8.290 nan 0.000 0.497 140 E N -0.035 120.144 120.200 -0.034 0.000 2.202 140 E HA 0.215 4.453 4.350 -0.187 0.000 0.272 140 E C -1.195 175.322 176.600 -0.137 0.000 0.951 140 E CA -0.648 55.717 56.400 -0.058 0.000 0.813 140 E CB 2.264 31.954 29.700 -0.016 0.000 1.151 140 E HN 0.365 nan 8.360 nan 0.000 0.398 141 D N 3.256 123.560 120.400 -0.160 0.000 2.339 141 D HA 0.123 4.650 4.640 -0.187 0.000 0.241 141 D C -0.060 176.046 176.300 -0.323 0.000 1.183 141 D CA -0.242 53.653 54.000 -0.174 0.000 0.859 141 D CB 0.415 41.149 40.800 -0.110 0.000 1.067 141 D HN 0.487 nan 8.370 nan 0.000 0.484 142 I N 0.918 121.315 120.570 -0.289 0.000 3.424 142 I HA 0.172 4.230 4.170 -0.187 0.000 0.339 142 I C 1.075 177.103 176.117 -0.150 0.000 1.549 142 I CA -0.650 60.434 61.300 -0.359 0.000 1.049 142 I CB 0.461 38.232 38.000 -0.382 0.000 1.439 142 I HN -0.019 nan 8.210 nan 0.000 0.500 143 T N 1.178 115.658 114.554 -0.123 0.000 2.635 143 T HA -0.198 4.040 4.350 -0.187 0.000 0.267 143 T C 1.566 176.243 174.700 -0.038 0.000 1.040 143 T CA 2.513 64.556 62.100 -0.095 0.000 1.156 143 T CB -0.123 68.618 68.868 -0.213 0.000 0.863 143 T HN 0.496 nan 8.240 nan 0.000 0.430 144 E N 1.042 121.211 120.200 -0.053 0.000 2.160 144 E HA -0.099 4.139 4.350 -0.187 0.000 0.195 144 E C 2.273 178.875 176.600 0.003 0.000 0.991 144 E CA 0.901 57.290 56.400 -0.018 0.000 0.810 144 E CB -0.219 29.476 29.700 -0.007 0.000 0.742 144 E HN 0.361 nan 8.360 nan 0.000 0.466 145 N N -0.096 118.601 118.700 -0.006 0.000 2.171 145 N HA -0.062 4.566 4.740 -0.187 0.000 0.184 145 N C 1.729 177.237 175.510 -0.003 0.000 1.021 145 N CA 0.773 53.821 53.050 -0.003 0.000 0.854 145 N CB -0.196 38.285 38.487 -0.011 0.000 0.994 145 N HN 0.173 nan 8.380 nan 0.000 0.426 146 L N 1.084 122.324 121.223 0.028 0.000 2.141 146 L HA -0.056 4.172 4.340 -0.187 0.000 0.209 146 L C 1.958 178.859 176.870 0.053 0.000 1.094 146 L CA 0.927 55.794 54.840 0.044 0.000 0.763 146 L CB -0.199 41.937 42.059 0.128 0.000 0.908 146 L HN 0.096 nan 8.230 nan 0.000 0.437 147 K N -0.363 120.118 120.400 0.135 0.000 2.360 147 K HA -0.130 4.078 4.320 -0.187 0.000 0.201 147 K C 1.862 178.428 176.600 -0.057 0.000 1.046 147 K CA 1.620 57.972 56.287 0.108 0.000 0.945 147 K CB -0.206 32.361 32.500 0.112 0.000 0.750 147 K HN 0.447 nan 8.250 nan 0.000 0.464 148 T N -1.269 113.229 114.554 -0.092 0.000 3.148 148 T HA 0.113 4.350 4.350 -0.187 0.000 0.253 148 T C 0.691 175.196 174.700 -0.326 0.000 1.134 148 T CA -0.011 61.973 62.100 -0.193 0.000 1.051 148 T CB -0.263 68.528 68.868 -0.129 0.000 0.959 148 T HN -0.018 nan 8.240 nan 0.000 0.525 149 I N 2.499 122.917 120.570 -0.253 0.000 2.301 149 I HA 0.230 4.288 4.170 -0.187 0.000 0.292 149 I C 1.421 177.373 176.117 -0.276 0.000 1.046 149 I CA -0.840 60.307 61.300 -0.254 0.000 1.282 149 I CB 0.713 38.613 38.000 -0.167 0.000 1.409 149 I HN 0.190 nan 8.210 nan 0.000 0.484 150 H N 5.050 123.994 119.070 -0.210 0.000 2.422 150 H HA -0.149 4.295 4.556 -0.188 0.000 0.298 150 H C 1.970 177.243 175.328 -0.091 0.000 1.098 150 H CA 1.605 57.564 56.048 -0.148 0.000 1.315 150 H CB 0.258 29.902 29.762 -0.195 0.000 1.382 150 H HN 0.772 nan 8.280 nan 0.000 0.523 151 A N 0.926 123.760 122.820 0.023 0.000 2.167 151 A HA 0.064 4.272 4.320 -0.187 0.000 0.214 151 A C 1.275 178.809 177.584 -0.084 0.000 1.151 151 A CA 0.013 52.037 52.037 -0.023 0.000 0.735 151 A CB -0.311 18.670 19.000 -0.032 0.000 0.802 151 A HN 0.161 nan 8.150 nan 0.000 0.467 152 I N 2.611 123.113 120.570 -0.114 0.000 2.337 152 I HA 0.182 4.240 4.170 -0.187 0.000 0.291 152 I C -2.144 173.868 176.117 -0.176 0.000 1.046 152 I CA -2.100 59.114 61.300 -0.144 0.000 1.324 152 I CB 1.395 39.240 38.000 -0.258 0.000 1.409 152 I HN 0.113 nan 8.210 nan 0.000 0.494 153 P HA 0.144 nan 4.420 nan 0.000 0.280 153 P C 0.445 177.724 177.300 -0.037 0.000 1.244 153 P CA -0.276 62.677 63.100 -0.245 0.000 0.784 153 P CB 1.471 32.859 31.700 -0.521 0.000 0.913 154 L N 1.407 122.637 121.223 0.013 0.000 2.240 154 L HA 0.070 4.298 4.340 -0.187 0.000 0.211 154 L C 1.381 178.348 176.870 0.161 0.000 1.106 154 L CA 1.178 56.106 54.840 0.147 0.000 0.793 154 L CB -0.383 41.746 42.059 0.117 0.000 0.927 154 L HN 0.452 nan 8.230 nan 0.000 0.446 155 K N 0.346 120.753 120.400 0.012 0.000 2.482 155 K HA 0.443 4.651 4.320 -0.187 0.000 0.251 155 K C -0.671 175.825 176.600 -0.173 0.000 0.936 155 K CA -0.515 55.697 56.287 -0.125 0.000 0.791 155 K CB 1.846 34.158 32.500 -0.312 0.000 1.213 155 K HN -0.173 nan 8.250 nan 0.000 0.428 156 M N 2.649 122.131 119.600 -0.197 0.000 2.163 156 M HA 0.200 4.568 4.480 -0.187 0.000 0.305 156 M C 0.835 177.007 176.300 -0.214 0.000 1.166 156 M CA 0.040 55.143 55.300 -0.328 0.000 1.132 156 M CB 0.671 33.075 32.600 -0.327 0.000 1.413 156 M HN 0.565 nan 8.290 nan 0.000 0.478 157 K N 0.138 120.423 120.400 -0.191 0.000 2.459 157 K HA 0.040 4.248 4.320 -0.187 0.000 0.193 157 K C -0.368 176.176 176.600 -0.093 0.000 1.030 157 K CA 0.721 56.940 56.287 -0.113 0.000 1.026 157 K CB 0.340 32.794 32.500 -0.078 0.000 0.809 157 K HN 0.384 nan 8.250 nan 0.000 0.504 158 E N -0.039 120.098 120.200 -0.105 0.000 2.343 158 E HA 0.195 4.432 4.350 -0.187 0.000 0.270 158 E C -2.600 173.966 176.600 -0.057 0.000 0.895 158 E CA -2.338 54.015 56.400 -0.078 0.000 0.767 158 E CB 1.579 31.221 29.700 -0.097 0.000 1.248 158 E HN -0.191 nan 8.360 nan 0.000 0.440 159 P HA 0.222 nan 4.420 nan 0.000 0.220 159 P C -0.057 177.279 177.300 0.059 0.000 1.806 159 P CA -0.017 63.101 63.100 0.031 0.000 0.976 159 P CB -0.116 31.616 31.700 0.054 0.000 1.952 160 L N 1.106 122.360 121.223 0.051 0.000 2.456 160 L HA 0.301 4.529 4.340 -0.187 0.000 0.257 160 L C 0.941 177.898 176.870 0.146 0.000 1.162 160 L CA -0.307 54.577 54.840 0.073 0.000 0.808 160 L CB 0.372 42.451 42.059 0.033 0.000 1.136 160 L HN 0.109 nan 8.230 nan 0.000 0.466 161 N N 2.072 120.856 118.700 0.139 0.000 2.564 161 N HA 0.450 5.077 4.740 -0.187 0.000 0.248 161 N C -1.078 174.521 175.510 0.148 0.000 0.986 161 N CA -0.052 53.089 53.050 0.153 0.000 0.921 161 N CB 2.075 40.629 38.487 0.111 0.000 1.136 161 N HN 0.387 nan 8.380 nan 0.000 0.509 162 V N -0.999 119.029 119.914 0.190 0.000 3.216 162 V HA 0.552 4.560 4.120 -0.187 0.000 0.302 162 V C -0.811 175.378 176.094 0.158 0.000 1.286 162 V CA -1.042 61.342 62.300 0.140 0.000 1.048 162 V CB 2.673 34.591 31.823 0.158 0.000 1.081 162 V HN 0.291 nan 8.190 nan 0.000 0.442 163 E N 1.344 121.579 120.200 0.058 0.000 2.145 163 E HA 0.606 4.844 4.350 -0.187 0.000 0.270 163 E C -0.657 175.902 176.600 -0.068 0.000 0.906 163 E CA -0.729 55.703 56.400 0.054 0.000 0.761 163 E CB 2.309 32.020 29.700 0.018 0.000 1.116 163 E HN 0.975 nan 8.360 nan 0.000 0.408 164 V N 1.184 121.051 119.914 -0.078 0.000 2.532 164 V HA 0.628 4.636 4.120 -0.187 0.000 0.295 164 V C -0.395 175.508 176.094 -0.319 0.000 1.041 164 V CA -0.914 61.200 62.300 -0.310 0.000 0.926 164 V CB 1.491 32.947 31.823 -0.613 0.000 0.992 164 V HN 0.542 nan 8.190 nan 0.000 0.457 165 R N 2.887 123.100 120.500 -0.478 0.000 2.445 165 R HA 0.838 5.066 4.340 -0.187 0.000 0.308 165 R C 0.269 176.060 176.300 -0.848 0.000 0.961 165 R CA 0.424 56.184 56.100 -0.566 0.000 0.862 165 R CB 1.896 31.842 30.300 -0.589 0.000 1.144 165 R HN 1.230 nan 8.270 nan 0.000 0.447 166 G N 0.689 109.248 108.800 -0.402 0.000 2.766 166 G HA2 0.482 4.330 3.960 -0.187 0.000 0.288 166 G HA3 0.482 4.330 3.960 -0.187 0.000 0.288 166 G C -1.317 173.712 174.900 0.215 0.000 1.408 166 G CA -0.482 44.552 45.100 -0.111 0.000 0.852 166 G HN 0.356 nan 8.290 nan 0.000 0.487 167 E N -0.240 120.115 120.200 0.258 0.000 2.224 167 E HA 0.536 4.774 4.350 -0.187 0.000 0.265 167 E C -0.477 176.232 176.600 0.181 0.000 0.878 167 E CA -0.677 55.855 56.400 0.219 0.000 0.759 167 E CB 2.259 32.096 29.700 0.228 0.000 1.164 167 E HN 0.667 nan 8.360 nan 0.000 0.414 168 A N 3.415 126.300 122.820 0.108 0.000 2.327 168 A HA 0.607 4.814 4.320 -0.187 0.000 0.283 168 A C -0.896 176.751 177.584 0.105 0.000 1.127 168 A CA -0.325 51.732 52.037 0.033 0.000 0.810 168 A CB 0.115 19.100 19.000 -0.025 0.000 1.066 168 A HN 0.602 nan 8.150 nan 0.000 0.492 169 Y N -0.543 119.723 120.300 -0.057 0.000 2.615 169 Y HA 0.716 5.158 4.550 -0.182 0.000 0.341 169 Y C -0.797 175.096 175.900 -0.012 0.000 1.089 169 Y CA -1.506 56.579 58.100 -0.026 0.000 1.049 169 Y CB 1.578 40.038 38.460 0.000 0.000 1.296 169 Y HN 0.662 nan 8.280 nan 0.000 0.470 170 M N 4.582 124.229 119.600 0.080 0.000 2.205 170 M HA 0.567 4.935 4.480 -0.187 0.000 0.344 170 M C -2.785 173.679 176.300 0.273 0.000 1.085 170 M CA -2.104 53.229 55.300 0.055 0.000 1.001 170 M CB 1.779 34.411 32.600 0.053 0.000 1.626 170 M HN 0.522 nan 8.290 nan 0.000 0.442 171 P HA 0.014 nan 4.420 nan 0.000 0.267 171 P C -0.299 177.167 177.300 0.276 0.000 1.200 171 P CA 0.144 63.454 63.100 0.350 0.000 0.772 171 P CB 0.389 32.260 31.700 0.284 0.000 0.855 172 R N 2.566 123.215 120.500 0.249 0.000 2.105 172 R HA -0.215 4.013 4.340 -0.187 0.000 0.239 172 R C 2.147 178.633 176.300 0.311 0.000 1.135 172 R CA 1.588 57.857 56.100 0.282 0.000 0.967 172 R CB -0.203 30.212 30.300 0.193 0.000 0.861 172 R HN 0.271 nan 8.270 nan 0.000 0.442 173 R N -0.036 120.586 120.500 0.203 0.000 2.096 173 R HA -0.031 4.197 4.340 -0.187 0.000 0.235 173 R C 1.919 178.300 176.300 0.136 0.000 1.127 173 R CA 2.204 58.391 56.100 0.146 0.000 0.968 173 R CB -0.111 30.254 30.300 0.108 0.000 0.861 173 R HN 0.152 nan 8.270 nan 0.000 0.440 174 S N 0.086 115.881 115.700 0.159 0.000 2.395 174 S HA -0.062 4.296 4.470 -0.187 0.000 0.225 174 S C 1.402 176.100 174.600 0.163 0.000 1.027 174 S CA 0.806 59.086 58.200 0.132 0.000 0.965 174 S CB -0.426 62.848 63.200 0.123 0.000 0.812 174 S HN 0.468 nan 8.310 nan 0.000 0.482 175 F N 3.040 123.038 119.950 0.080 0.000 2.091 175 F HA -0.147 4.268 4.527 -0.187 0.000 0.299 175 F C 1.675 177.554 175.800 0.132 0.000 1.103 175 F CA 1.336 59.393 58.000 0.095 0.000 1.228 175 F CB -0.575 38.472 39.000 0.078 0.000 0.984 175 F HN 0.081 nan 8.300 nan 0.000 0.477 176 L N 0.238 121.288 121.223 -0.288 0.000 2.046 176 L HA -0.184 4.043 4.340 -0.187 0.000 0.208 176 L C 2.828 179.589 176.870 -0.181 0.000 1.077 176 L CA 1.724 56.348 54.840 -0.360 0.000 0.747 176 L CB -0.776 41.225 42.059 -0.097 0.000 0.896 176 L HN 0.171 nan 8.230 nan 0.000 0.432 177 R N 0.138 120.600 120.500 -0.062 0.000 2.096 177 R HA -0.200 4.027 4.340 -0.187 0.000 0.235 177 R C 2.304 178.595 176.300 -0.015 0.000 1.127 177 R CA 1.376 57.463 56.100 -0.023 0.000 0.968 177 R CB -0.151 30.159 30.300 0.016 0.000 0.861 177 R HN 0.175 nan 8.270 nan 0.000 0.440 178 L N 1.387 122.618 121.223 0.013 0.000 2.017 178 L HA -0.124 4.104 4.340 -0.187 0.000 0.208 178 L C 1.696 178.579 176.870 0.021 0.000 1.073 178 L CA 1.893 56.782 54.840 0.082 0.000 0.745 178 L CB -0.786 41.413 42.059 0.233 0.000 0.894 178 L HN 0.273 nan 8.230 nan 0.000 0.432 179 N N -1.077 117.570 118.700 -0.089 0.000 2.223 179 N HA -0.244 4.384 4.740 -0.187 0.000 0.185 179 N C 1.728 177.171 175.510 -0.113 0.000 1.016 179 N CA 0.957 53.919 53.050 -0.147 0.000 0.863 179 N CB -0.011 38.297 38.487 -0.298 0.000 0.983 179 N HN 0.433 nan 8.380 nan 0.000 0.429 180 E N 1.299 121.440 120.200 -0.099 0.000 2.097 180 E HA -0.258 3.980 4.350 -0.187 0.000 0.196 180 E C 1.337 177.911 176.600 -0.043 0.000 1.000 180 E CA 1.373 57.737 56.400 -0.061 0.000 0.804 180 E CB 0.125 29.797 29.700 -0.046 0.000 0.740 180 E HN 0.426 nan 8.360 nan 0.000 0.454 181 E N 0.025 120.205 120.200 -0.033 0.000 2.152 181 E HA -0.122 4.116 4.350 -0.187 0.000 0.192 181 E C 2.093 178.669 176.600 -0.040 0.000 0.983 181 E CA 0.850 57.236 56.400 -0.023 0.000 0.818 181 E CB 0.099 29.798 29.700 -0.002 0.000 0.758 181 E HN 0.186 nan 8.360 nan 0.000 0.467 182 K N 0.766 121.126 120.400 -0.066 0.000 2.025 182 K HA -0.171 4.036 4.320 -0.187 0.000 0.207 182 K C 2.154 178.709 176.600 -0.074 0.000 1.049 182 K CA 1.173 57.403 56.287 -0.095 0.000 0.933 182 K CB -0.053 32.346 32.500 -0.170 0.000 0.714 182 K HN -0.069 nan 8.250 nan 0.000 0.438 183 E N 1.628 121.787 120.200 -0.069 0.000 2.086 183 E HA -0.223 4.015 4.350 -0.187 0.000 0.200 183 E C 1.635 178.212 176.600 -0.038 0.000 1.012 183 E CA 1.782 58.151 56.400 -0.051 0.000 0.812 183 E CB 0.058 29.730 29.700 -0.047 0.000 0.743 183 E HN 0.134 nan 8.360 nan 0.000 0.453 184 K N -0.407 119.972 120.400 -0.034 0.000 2.148 184 K HA -0.044 4.164 4.320 -0.187 0.000 0.204 184 K C 1.077 177.662 176.600 -0.025 0.000 1.050 184 K CA 1.213 57.485 56.287 -0.025 0.000 0.942 184 K CB 0.039 32.527 32.500 -0.020 0.000 0.724 184 K HN 0.094 nan 8.250 nan 0.000 0.446 185 N N 1.139 119.820 118.700 -0.031 0.000 2.322 185 N HA -0.037 4.591 4.740 -0.187 0.000 0.194 185 N C -0.849 174.641 175.510 -0.034 0.000 1.126 185 N CA 0.381 53.413 53.050 -0.030 0.000 0.845 185 N CB 0.280 38.748 38.487 -0.032 0.000 0.976 185 N HN 0.051 nan 8.380 nan 0.000 0.475 186 D N 1.259 121.637 120.400 -0.036 0.000 2.706 186 D HA -0.187 4.341 4.640 -0.187 0.000 0.230 186 D C -0.218 176.055 176.300 -0.044 0.000 1.184 186 D CA 1.089 55.068 54.000 -0.036 0.000 0.628 186 D CB -0.591 40.194 40.800 -0.025 0.000 1.019 186 D HN 0.506 nan 8.370 nan 0.000 0.415 187 E N -0.319 119.843 120.200 -0.062 0.000 2.330 187 E HA 0.315 4.553 4.350 -0.187 0.000 0.256 187 E C 0.422 176.966 176.600 -0.094 0.000 1.146 187 E CA -0.705 55.649 56.400 -0.077 0.000 0.945 187 E CB 0.735 30.376 29.700 -0.098 0.000 1.182 187 E HN 0.050 nan 8.360 nan 0.000 0.480 188 Q N 1.000 120.735 119.800 -0.107 0.000 2.313 188 Q HA 0.171 4.399 4.340 -0.187 0.000 0.266 188 Q C -0.987 174.904 176.000 -0.181 0.000 0.989 188 Q CA -0.038 55.703 55.803 -0.103 0.000 0.890 188 Q CB 0.476 29.170 28.738 -0.073 0.000 1.200 188 Q HN 0.328 nan 8.270 nan 0.000 0.396 189 L N 3.629 124.776 121.223 -0.126 0.000 2.421 189 L HA 0.332 4.559 4.340 -0.187 0.000 0.263 189 L C -0.208 176.609 176.870 -0.088 0.000 1.122 189 L CA -0.727 54.023 54.840 -0.150 0.000 0.804 189 L CB 0.362 42.401 42.059 -0.035 0.000 1.150 189 L HN 0.638 nan 8.230 nan 0.000 0.457 190 F N 0.331 120.368 119.950 0.145 0.000 2.484 190 F HA 0.114 4.529 4.527 -0.187 0.000 0.360 190 F C 1.210 177.191 175.800 0.302 0.000 1.101 190 F CA -0.025 58.116 58.000 0.235 0.000 1.251 190 F CB 0.641 39.857 39.000 0.360 0.000 1.132 190 F HN 0.542 nan 8.300 nan 0.000 0.570 191 A N 2.668 125.720 122.820 0.388 0.000 2.014 191 A HA 0.007 4.215 4.320 -0.187 0.000 0.218 191 A C 0.374 178.106 177.584 0.247 0.000 1.163 191 A CA 1.501 53.694 52.037 0.260 0.000 0.652 191 A CB -0.803 18.291 19.000 0.155 0.000 0.808 191 A HN 0.887 nan 8.150 nan 0.000 0.449 192 N N -4.737 114.045 118.700 0.136 0.000 3.116 192 N HA 0.337 4.965 4.740 -0.187 0.000 0.244 192 N C -3.057 171.982 175.510 -0.786 0.000 1.485 192 N CA -1.403 51.414 53.050 -0.388 0.000 0.884 192 N CB 0.308 38.674 38.487 -0.203 0.000 1.415 192 N HN -0.305 nan 8.380 nan 0.000 0.524 193 P HA -0.094 nan 4.420 nan 0.000 0.217 193 P C 1.241 178.390 177.300 -0.251 0.000 1.150 193 P CA 1.294 63.987 63.100 -0.680 0.000 0.832 193 P CB 0.220 31.689 31.700 -0.385 0.000 0.787 194 R N 0.088 120.487 120.500 -0.167 0.000 2.112 194 R HA -0.219 4.009 4.340 -0.187 0.000 0.242 194 R C 1.678 177.933 176.300 -0.075 0.000 1.137 194 R CA 2.135 58.196 56.100 -0.066 0.000 0.944 194 R CB -0.703 29.579 30.300 -0.030 0.000 0.857 194 R HN 0.113 nan 8.270 nan 0.000 0.435 195 N N 0.114 118.771 118.700 -0.070 0.000 2.244 195 N HA -0.081 4.547 4.740 -0.187 0.000 0.183 195 N C 1.437 176.812 175.510 -0.225 0.000 1.016 195 N CA 1.321 54.361 53.050 -0.018 0.000 0.866 195 N CB -0.283 38.288 38.487 0.139 0.000 0.980 195 N HN 0.365 nan 8.380 nan 0.000 0.430 196 A N 0.697 123.241 122.820 -0.460 0.000 1.898 196 A HA 0.071 4.279 4.320 -0.187 0.000 0.216 196 A C 2.307 179.609 177.584 -0.471 0.000 1.181 196 A CA 1.729 53.152 52.037 -1.024 0.000 0.620 196 A CB -0.837 17.810 19.000 -0.588 0.000 0.819 196 A HN 0.286 nan 8.150 nan 0.000 0.442 197 A N 0.006 122.696 122.820 -0.217 0.000 1.858 197 A HA 0.143 4.350 4.320 -0.187 0.000 0.216 197 A C 2.537 180.075 177.584 -0.076 0.000 1.190 197 A CA 2.239 54.211 52.037 -0.109 0.000 0.617 197 A CB -1.125 17.851 19.000 -0.041 0.000 0.827 197 A HN 1.055 nan 8.150 nan 0.000 0.443 198 A N -0.559 122.228 122.820 -0.054 0.000 1.877 198 A HA 0.121 4.328 4.320 -0.187 0.000 0.216 198 A C 2.443 180.044 177.584 0.029 0.000 1.186 198 A CA 1.994 54.033 52.037 0.004 0.000 0.620 198 A CB -1.458 17.558 19.000 0.028 0.000 0.822 198 A HN 0.771 nan 8.150 nan 0.000 0.443 199 G N -0.721 108.081 108.800 0.004 0.000 2.440 199 G HA2 -0.156 3.692 3.960 -0.187 0.000 0.218 199 G HA3 -0.156 3.692 3.960 -0.187 0.000 0.218 199 G C 1.797 176.747 174.900 0.084 0.000 1.154 199 G CA 1.361 46.515 45.100 0.091 0.000 0.767 199 G HN 0.504 nan 8.290 nan 0.000 0.552 200 S N 0.329 116.030 115.700 0.002 0.000 2.406 200 S HA 0.063 4.421 4.470 -0.187 0.000 0.228 200 S C 2.169 176.797 174.600 0.046 0.000 1.020 200 S CA 0.509 58.729 58.200 0.033 0.000 0.965 200 S CB -0.132 63.060 63.200 -0.013 0.000 0.798 200 S HN 0.276 nan 8.310 nan 0.000 0.488 201 L N 0.576 121.817 121.223 0.029 0.000 2.395 201 L HA 0.107 4.335 4.340 -0.187 0.000 0.218 201 L C 1.608 178.523 176.870 0.075 0.000 1.130 201 L CA 0.762 55.619 54.840 0.028 0.000 0.826 201 L CB -0.122 41.935 42.059 -0.004 0.000 0.941 201 L HN 0.100 nan 8.230 nan 0.000 0.451 202 R N -0.358 120.236 120.500 0.156 0.000 2.702 202 R HA 0.123 4.351 4.340 -0.187 0.000 0.314 202 R C -0.194 176.332 176.300 0.377 0.000 1.152 202 R CA -0.259 56.055 56.100 0.356 0.000 1.097 202 R CB 0.225 30.735 30.300 0.351 0.000 1.343 202 R HN 0.199 nan 8.270 nan 0.000 0.575 203 Q N 0.740 120.697 119.800 0.263 0.000 2.327 203 Q HA 0.087 4.315 4.340 -0.187 0.000 0.254 203 Q C 1.238 177.381 176.000 0.238 0.000 0.952 203 Q CA 0.064 55.980 55.803 0.188 0.000 0.884 203 Q CB 1.451 30.264 28.738 0.125 0.000 1.224 203 Q HN 0.294 nan 8.270 nan 0.000 0.422 204 L N 0.347 121.628 121.223 0.096 0.000 2.217 204 L HA -0.046 4.181 4.340 -0.187 0.000 0.211 204 L C 0.832 177.766 176.870 0.105 0.000 1.107 204 L CA 0.613 55.504 54.840 0.085 0.000 0.783 204 L CB 0.092 42.113 42.059 -0.063 0.000 0.919 204 L HN 0.493 nan 8.230 nan 0.000 0.442 205 D N -0.230 120.217 120.400 0.078 0.000 2.428 205 D HA 0.048 4.576 4.640 -0.187 0.000 0.221 205 D C 1.229 177.570 176.300 0.068 0.000 1.123 205 D CA 0.020 54.058 54.000 0.063 0.000 0.869 205 D CB 1.306 42.132 40.800 0.044 0.000 1.032 205 D HN 0.034 nan 8.370 nan 0.000 0.506 206 S N 3.367 119.105 115.700 0.064 0.000 2.500 206 S HA -0.156 4.202 4.470 -0.187 0.000 0.239 206 S C 1.428 176.047 174.600 0.031 0.000 0.989 206 S CA 0.625 58.853 58.200 0.046 0.000 0.951 206 S CB -0.076 63.144 63.200 0.034 0.000 0.759 206 S HN 0.450 nan 8.310 nan 0.000 0.523 207 K N 0.804 121.224 120.400 0.034 0.000 2.148 207 K HA 0.111 4.319 4.320 -0.187 0.000 0.204 207 K C 2.041 178.662 176.600 0.034 0.000 1.050 207 K CA 0.933 57.239 56.287 0.032 0.000 0.942 207 K CB -0.378 32.143 32.500 0.034 0.000 0.724 207 K HN 0.357 nan 8.250 nan 0.000 0.446 208 L N 1.197 122.445 121.223 0.042 0.000 2.072 208 L HA -0.135 4.093 4.340 -0.187 0.000 0.205 208 L C 1.882 178.779 176.870 0.045 0.000 1.079 208 L CA 1.433 56.301 54.840 0.048 0.000 0.752 208 L CB -0.495 41.598 42.059 0.058 0.000 0.906 208 L HN 0.206 nan 8.230 nan 0.000 0.436 209 T N 0.329 114.907 114.554 0.041 0.000 2.684 209 T HA -0.189 4.049 4.350 -0.187 0.000 0.267 209 T C 1.928 176.628 174.700 -0.001 0.000 1.036 209 T CA 1.366 63.481 62.100 0.024 0.000 1.148 209 T CB -0.334 68.546 68.868 0.019 0.000 0.863 209 T HN 0.525 nan 8.240 nan 0.000 0.436 210 A N 2.186 125.002 122.820 -0.008 0.000 1.948 210 A HA -0.193 4.015 4.320 -0.187 0.000 0.220 210 A C 2.115 179.692 177.584 -0.011 0.000 1.177 210 A CA 2.063 54.082 52.037 -0.031 0.000 0.636 210 A CB -0.584 18.407 19.000 -0.015 0.000 0.815 210 A HN 0.677 nan 8.150 nan 0.000 0.449 211 K N -1.085 119.325 120.400 0.017 0.000 2.487 211 K HA 0.021 4.228 4.320 -0.187 0.000 0.192 211 K C 0.178 176.802 176.600 0.040 0.000 1.027 211 K CA -0.213 56.093 56.287 0.031 0.000 1.054 211 K CB 0.113 32.637 32.500 0.040 0.000 0.824 211 K HN 0.219 nan 8.250 nan 0.000 0.510 212 R N 1.199 121.719 120.500 0.033 0.000 2.573 212 R HA 0.260 4.488 4.340 -0.187 0.000 0.272 212 R C -0.604 175.722 176.300 0.043 0.000 1.009 212 R CA -0.838 55.287 56.100 0.043 0.000 1.059 212 R CB 0.918 31.237 30.300 0.032 0.000 1.112 212 R HN -0.119 nan 8.270 nan 0.000 0.517 213 K N 2.320 122.758 120.400 0.064 0.000 2.266 213 K HA 0.428 4.635 4.320 -0.187 0.000 0.274 213 K C -0.430 176.186 176.600 0.026 0.000 1.090 213 K CA -0.118 56.231 56.287 0.103 0.000 0.925 213 K CB 0.232 32.802 32.500 0.116 0.000 1.225 213 K HN 0.370 nan 8.250 nan 0.000 0.458 214 L N 0.538 121.752 121.223 -0.015 0.000 2.370 214 L HA 0.615 4.843 4.340 -0.187 0.000 0.266 214 L C 0.146 176.874 176.870 -0.238 0.000 1.002 214 L CA -0.705 54.036 54.840 -0.164 0.000 0.818 214 L CB 2.243 44.218 42.059 -0.140 0.000 1.325 214 L HN 0.486 nan 8.230 nan 0.000 0.418 215 S N 0.673 116.029 115.700 -0.573 0.000 2.840 215 S HA 0.840 5.198 4.470 -0.187 0.000 0.307 215 S C -1.833 172.396 174.600 -0.618 0.000 1.180 215 S CA -0.475 57.396 58.200 -0.547 0.000 0.846 215 S CB 2.175 65.033 63.200 -0.569 0.000 1.233 215 S HN 0.344 nan 8.310 nan 0.000 0.548 216 V N 1.366 121.036 119.914 -0.406 0.000 3.012 216 V HA 0.690 4.698 4.120 -0.187 0.000 0.307 216 V C -2.077 173.889 176.094 -0.213 0.000 1.166 216 V CA -0.601 61.585 62.300 -0.190 0.000 0.974 216 V CB 1.891 33.651 31.823 -0.104 0.000 1.040 216 V HN 0.790 nan 8.190 nan 0.000 0.428 217 F N 5.385 125.439 119.950 0.175 0.000 2.482 217 F HA 0.625 5.043 4.527 -0.182 0.000 0.331 217 F C 0.070 175.909 175.800 0.066 0.000 1.115 217 F CA -0.964 57.090 58.000 0.090 0.000 0.955 217 F CB 1.674 40.670 39.000 -0.007 0.000 1.136 217 F HN 0.143 nan 8.300 nan 0.000 0.452 218 I N 4.304 124.995 120.570 0.200 0.000 2.365 218 I HA 0.067 4.125 4.170 -0.187 0.000 0.291 218 I C 0.287 176.403 176.117 -0.002 0.000 1.004 218 I CA -0.470 60.806 61.300 -0.041 0.000 1.311 218 I CB 0.717 38.607 38.000 -0.185 0.000 1.401 218 I HN 0.740 nan 8.210 nan 0.000 0.491 219 Y N 2.931 123.212 120.300 -0.032 0.000 2.432 219 Y HA 0.554 4.992 4.550 -0.185 0.000 0.252 219 Y C 0.629 176.514 175.900 -0.025 0.000 1.097 219 Y CA -0.465 57.620 58.100 -0.024 0.000 1.250 219 Y CB 0.445 38.889 38.460 -0.026 0.000 1.245 219 Y HN 0.474 nan 8.280 nan 0.000 0.522 220 S N -0.324 115.130 115.700 -0.410 0.000 2.683 220 S HA 0.726 5.084 4.470 -0.187 0.000 0.269 220 S C -1.707 172.662 174.600 -0.385 0.000 1.165 220 S CA -0.166 57.904 58.200 -0.217 0.000 0.840 220 S CB 0.947 64.154 63.200 0.012 0.000 1.169 220 S HN 0.701 nan 8.310 nan 0.000 0.490 221 V N 0.864 120.512 119.914 -0.444 0.000 3.078 221 V HA 0.607 4.615 4.120 -0.187 0.000 0.311 221 V C 0.628 176.396 176.094 -0.542 0.000 1.138 221 V CA -0.123 61.851 62.300 -0.544 0.000 1.007 221 V CB 1.346 32.722 31.823 -0.745 0.000 1.045 221 V HN 1.113 nan 8.190 nan 0.000 0.432 222 N N 0.485 118.970 118.700 -0.358 0.000 2.309 222 N HA -0.053 4.575 4.740 -0.187 0.000 0.182 222 N C 0.062 175.384 175.510 -0.314 0.000 1.018 222 N CA 1.072 53.973 53.050 -0.249 0.000 0.876 222 N CB 0.156 38.570 38.487 -0.122 0.000 0.972 222 N HN 0.860 nan 8.380 nan 0.000 0.434 223 D N -1.351 118.780 120.400 -0.449 0.000 2.890 223 D HA 0.167 4.695 4.640 -0.187 0.000 0.233 223 D C -0.996 175.043 176.300 -0.435 0.000 1.306 223 D CA -0.779 53.029 54.000 -0.319 0.000 0.929 223 D CB 0.841 41.582 40.800 -0.098 0.000 1.512 223 D HN 0.082 nan 8.370 nan 0.000 0.568 224 F N 1.538 121.424 119.950 -0.106 0.000 2.765 224 F HA 0.076 4.490 4.527 -0.188 0.000 0.302 224 F C 2.250 178.097 175.800 0.078 0.000 1.111 224 F CA -0.073 57.853 58.000 -0.124 0.000 1.359 224 F CB 0.262 39.161 39.000 -0.168 0.000 1.097 224 F HN 0.332 nan 8.300 nan 0.000 0.577 225 T N -0.170 114.506 114.554 0.204 0.000 2.567 225 T HA -0.288 3.950 4.350 -0.187 0.000 0.261 225 T C 1.224 176.049 174.700 0.207 0.000 1.123 225 T CA 2.124 64.326 62.100 0.169 0.000 1.166 225 T CB -0.297 68.638 68.868 0.112 0.000 0.860 225 T HN 0.180 nan 8.240 nan 0.000 0.436 226 D N 0.092 120.644 120.400 0.253 0.000 2.328 226 D HA 0.219 4.747 4.640 -0.187 0.000 0.226 226 D C -0.117 176.294 176.300 0.185 0.000 1.066 226 D CA 0.054 54.166 54.000 0.186 0.000 0.861 226 D CB -0.252 40.619 40.800 0.119 0.000 0.912 226 D HN 0.361 nan 8.370 nan 0.000 0.521 227 F N 0.823 120.834 119.950 0.102 0.000 2.379 227 F HA 0.199 4.613 4.527 -0.187 0.000 0.332 227 F C 1.774 177.615 175.800 0.067 0.000 1.096 227 F CA -0.886 57.178 58.000 0.106 0.000 1.105 227 F CB 0.987 40.109 39.000 0.203 0.000 1.189 227 F HN -0.256 nan 8.300 nan 0.000 0.515 228 N N 1.763 120.554 118.700 0.151 0.000 2.459 228 N HA -0.018 4.610 4.740 -0.187 0.000 0.181 228 N C 0.448 176.012 175.510 0.090 0.000 1.046 228 N CA 0.227 53.333 53.050 0.093 0.000 0.904 228 N CB -0.145 38.366 38.487 0.040 0.000 0.964 228 N HN 0.537 nan 8.380 nan 0.000 0.444 229 A N 1.316 124.226 122.820 0.150 0.000 2.565 229 A HA 0.026 4.234 4.320 -0.187 0.000 0.237 229 A C 1.178 178.726 177.584 -0.060 0.000 1.053 229 A CA 0.206 52.276 52.037 0.054 0.000 0.755 229 A CB 0.387 19.438 19.000 0.084 0.000 0.980 229 A HN 0.153 nan 8.150 nan 0.000 0.506 230 R N 0.599 121.040 120.500 -0.098 0.000 2.365 230 R HA 0.120 4.347 4.340 -0.187 0.000 0.223 230 R C 0.087 176.260 176.300 -0.213 0.000 0.899 230 R CA 0.944 56.956 56.100 -0.147 0.000 1.059 230 R CB 0.116 30.357 30.300 -0.098 0.000 1.086 230 R HN 0.879 nan 8.270 nan 0.000 0.522 231 S N -1.437 114.134 115.700 -0.215 0.000 2.651 231 S HA 0.208 4.566 4.470 -0.187 0.000 0.279 231 S C 0.512 174.964 174.600 -0.246 0.000 1.148 231 S CA -0.830 57.234 58.200 -0.227 0.000 0.837 231 S CB 2.480 65.595 63.200 -0.142 0.000 1.138 231 S HN -0.135 nan 8.310 nan 0.000 0.478 232 Q N 1.581 121.253 119.800 -0.213 0.000 2.084 232 Q HA -0.095 4.133 4.340 -0.187 0.000 0.202 232 Q C 2.101 178.071 176.000 -0.051 0.000 0.978 232 Q CA 2.699 58.423 55.803 -0.131 0.000 0.844 232 Q CB -0.643 28.065 28.738 -0.049 0.000 0.898 232 Q HN 0.901 nan 8.270 nan 0.000 0.426 233 S N -0.392 115.282 115.700 -0.044 0.000 2.368 233 S HA -0.201 4.157 4.470 -0.187 0.000 0.225 233 S C 1.920 176.522 174.600 0.002 0.000 1.030 233 S CA 1.249 59.442 58.200 -0.012 0.000 0.999 233 S CB -0.533 62.658 63.200 -0.015 0.000 0.844 233 S HN 0.527 nan 8.310 nan 0.000 0.459 234 E N 1.604 121.793 120.200 -0.019 0.000 2.106 234 E HA -0.065 4.173 4.350 -0.187 0.000 0.192 234 E C 2.151 178.785 176.600 0.058 0.000 0.984 234 E CA 0.871 57.276 56.400 0.009 0.000 0.806 234 E CB -0.363 29.328 29.700 -0.014 0.000 0.750 234 E HN 0.670 nan 8.360 nan 0.000 0.458 235 A N 0.538 123.380 122.820 0.036 0.000 1.969 235 A HA -0.119 4.088 4.320 -0.187 0.000 0.218 235 A C 2.058 179.749 177.584 0.178 0.000 1.169 235 A CA 0.781 52.906 52.037 0.147 0.000 0.635 235 A CB -0.400 18.636 19.000 0.060 0.000 0.810 235 A HN 0.242 nan 8.150 nan 0.000 0.445 236 L N -0.182 121.105 121.223 0.107 0.000 2.093 236 L HA -0.167 4.060 4.340 -0.187 0.000 0.208 236 L C 1.912 178.855 176.870 0.122 0.000 1.085 236 L CA 1.580 56.485 54.840 0.109 0.000 0.755 236 L CB -0.391 41.714 42.059 0.076 0.000 0.904 236 L HN 0.288 nan 8.230 nan 0.000 0.435 237 D N -0.545 119.917 120.400 0.103 0.000 2.117 237 D HA -0.235 4.293 4.640 -0.187 0.000 0.197 237 D C 2.047 178.419 176.300 0.120 0.000 0.987 237 D CA 1.114 55.173 54.000 0.098 0.000 0.829 237 D CB 0.003 40.845 40.800 0.070 0.000 0.961 237 D HN 0.393 nan 8.370 nan 0.000 0.460 238 E N 0.163 120.455 120.200 0.154 0.000 2.077 238 E HA -0.119 4.118 4.350 -0.187 0.000 0.193 238 E C 2.286 178.999 176.600 0.188 0.000 0.989 238 E CA 0.458 56.954 56.400 0.160 0.000 0.800 238 E CB -0.050 29.801 29.700 0.252 0.000 0.746 238 E HN 0.199 nan 8.360 nan 0.000 0.452 239 L N 0.930 122.320 121.223 0.278 0.000 2.046 239 L HA -0.229 3.999 4.340 -0.187 0.000 0.208 239 L C 2.174 179.217 176.870 0.288 0.000 1.077 239 L CA 1.175 56.204 54.840 0.315 0.000 0.747 239 L CB -0.424 41.759 42.059 0.207 0.000 0.896 239 L HN 0.187 nan 8.230 nan 0.000 0.432 240 D N 0.098 120.619 120.400 0.202 0.000 2.092 240 D HA -0.182 4.346 4.640 -0.187 0.000 0.193 240 D C 2.186 178.569 176.300 0.139 0.000 0.994 240 D CA 1.163 55.266 54.000 0.172 0.000 0.828 240 D CB -0.105 40.781 40.800 0.142 0.000 0.963 240 D HN 0.174 nan 8.370 nan 0.000 0.450 241 K N 0.591 121.055 120.400 0.107 0.000 2.103 241 K HA -0.076 4.132 4.320 -0.187 0.000 0.207 241 K C 2.335 178.954 176.600 0.031 0.000 1.048 241 K CA 0.347 56.673 56.287 0.065 0.000 0.930 241 K CB -0.610 31.912 32.500 0.037 0.000 0.716 241 K HN 0.274 nan 8.250 nan 0.000 0.444 242 L N -0.431 120.804 121.223 0.020 0.000 2.456 242 L HA -0.050 4.178 4.340 -0.187 0.000 0.224 242 L C 1.352 178.076 176.870 -0.245 0.000 1.148 242 L CA 0.883 55.677 54.840 -0.076 0.000 0.825 242 L CB -0.207 41.843 42.059 -0.014 0.000 0.937 242 L HN 0.464 nan 8.230 nan 0.000 0.450 243 G N -1.823 106.861 108.800 -0.194 0.000 2.205 243 G HA2 -0.206 3.642 3.960 -0.187 0.000 0.180 243 G HA3 -0.206 3.642 3.960 -0.187 0.000 0.180 243 G C 0.062 174.628 174.900 -0.557 0.000 1.004 243 G CA -0.729 44.126 45.100 -0.409 0.000 0.670 243 G HN 0.084 nan 8.290 nan 0.000 0.496 244 F N 1.403 121.275 119.950 -0.130 0.000 2.380 244 F HA 0.667 5.081 4.527 -0.188 0.000 0.321 244 F C 0.992 176.770 175.800 -0.037 0.000 1.103 244 F CA -0.265 57.665 58.000 -0.117 0.000 1.067 244 F CB 1.398 40.342 39.000 -0.093 0.000 1.265 244 F HN -0.123 nan 8.300 nan 0.000 0.517 245 T N 0.990 115.671 114.554 0.212 0.000 2.733 245 T HA 0.445 4.682 4.350 -0.187 0.000 0.294 245 T C 0.015 174.894 174.700 0.298 0.000 0.956 245 T CA -0.609 61.613 62.100 0.203 0.000 0.987 245 T CB 0.411 69.348 68.868 0.115 0.000 0.920 245 T HN 0.722 nan 8.240 nan 0.000 0.470 246 T N 0.892 115.627 114.554 0.302 0.000 2.940 246 T HA 0.517 4.755 4.350 -0.187 0.000 0.288 246 T C -0.400 174.427 174.700 0.212 0.000 1.045 246 T CA -1.108 61.153 62.100 0.269 0.000 1.018 246 T CB 1.506 70.465 68.868 0.152 0.000 1.151 246 T HN 0.383 nan 8.240 nan 0.000 0.529 247 N N 0.608 119.253 118.700 -0.091 0.000 2.425 247 N HA 0.195 4.823 4.740 -0.187 0.000 0.268 247 N C 0.281 175.670 175.510 -0.203 0.000 0.991 247 N CA -0.575 52.183 53.050 -0.487 0.000 0.931 247 N CB 1.182 39.090 38.487 -0.964 0.000 1.130 247 N HN 0.512 nan 8.380 nan 0.000 0.493 248 K N 2.815 123.153 120.400 -0.103 0.000 2.417 248 K HA 0.074 4.282 4.320 -0.187 0.000 0.196 248 K C 0.361 176.956 176.600 -0.009 0.000 1.023 248 K CA 0.050 56.329 56.287 -0.013 0.000 1.122 248 K CB -0.021 32.507 32.500 0.048 0.000 0.850 248 K HN 0.589 nan 8.250 nan 0.000 0.521 249 N N 1.827 120.467 118.700 -0.100 0.000 2.571 249 N HA -0.074 4.554 4.740 -0.187 0.000 0.189 249 N C 0.369 175.870 175.510 -0.015 0.000 1.154 249 N CA -0.026 52.963 53.050 -0.100 0.000 0.907 249 N CB 0.059 38.262 38.487 -0.473 0.000 0.977 249 N HN 0.280 nan 8.380 nan 0.000 0.449 250 R N 0.836 121.322 120.500 -0.024 0.000 2.738 250 R HA 0.536 4.763 4.340 -0.187 0.000 0.268 250 R C -0.778 175.566 176.300 0.074 0.000 1.062 250 R CA -0.261 55.838 56.100 -0.002 0.000 1.158 250 R CB 0.581 30.860 30.300 -0.036 0.000 1.046 250 R HN -0.160 nan 8.270 nan 0.000 0.493 251 A N 2.110 124.925 122.820 -0.007 0.000 2.517 251 A HA 0.355 4.563 4.320 -0.187 0.000 0.297 251 A C -1.000 176.553 177.584 -0.051 0.000 1.050 251 A CA -0.997 51.061 52.037 0.036 0.000 0.694 251 A CB 1.535 20.654 19.000 0.198 0.000 1.277 251 A HN 0.861 nan 8.150 nan 0.000 0.400 252 R N 1.661 122.158 120.500 -0.003 0.000 2.298 252 R HA 0.572 4.800 4.340 -0.187 0.000 0.310 252 R C -0.435 175.874 176.300 0.016 0.000 1.068 252 R CA -0.070 56.026 56.100 -0.006 0.000 0.957 252 R CB 0.578 30.876 30.300 -0.004 0.000 1.003 252 R HN 0.970 nan 8.270 nan 0.000 0.454 253 V N 1.247 121.179 119.914 0.031 0.000 3.046 253 V HA 0.404 4.412 4.120 -0.187 0.000 0.316 253 V C 0.110 176.243 176.094 0.066 0.000 1.104 253 V CA -0.856 61.480 62.300 0.060 0.000 1.006 253 V CB 2.190 34.059 31.823 0.078 0.000 1.058 253 V HN 0.897 nan 8.190 nan 0.000 0.440 254 N N 1.237 119.973 118.700 0.060 0.000 2.415 254 N HA 0.133 4.761 4.740 -0.187 0.000 0.176 254 N C -0.084 175.453 175.510 0.046 0.000 1.042 254 N CA 1.032 54.098 53.050 0.027 0.000 0.902 254 N CB 0.036 38.534 38.487 0.018 0.000 0.986 254 N HN 0.970 nan 8.380 nan 0.000 0.447 255 N N -1.530 117.256 118.700 0.144 0.000 3.339 255 N HA 0.071 4.699 4.740 -0.187 0.000 0.275 255 N C -0.070 175.597 175.510 0.262 0.000 1.514 255 N CA -0.720 52.458 53.050 0.213 0.000 0.879 255 N CB 0.395 38.944 38.487 0.105 0.000 1.557 255 N HN -0.221 nan 8.380 nan 0.000 0.524 256 I N 0.221 120.918 120.570 0.212 0.000 2.439 256 I HA -0.034 4.024 4.170 -0.187 0.000 0.251 256 I C 0.743 176.879 176.117 0.031 0.000 1.139 256 I CA 1.388 62.729 61.300 0.068 0.000 1.438 256 I CB -0.554 37.477 38.000 0.052 0.000 1.085 256 I HN 0.521 nan 8.210 nan 0.000 0.427 257 D N 0.393 120.823 120.400 0.051 0.000 2.144 257 D HA -0.130 4.398 4.640 -0.187 0.000 0.199 257 D C 2.227 178.554 176.300 0.044 0.000 0.984 257 D CA 1.465 55.487 54.000 0.036 0.000 0.834 257 D CB -0.657 40.164 40.800 0.036 0.000 0.955 257 D HN 0.476 nan 8.370 nan 0.000 0.465 258 G N 0.561 109.401 108.800 0.067 0.000 2.408 258 G HA2 -0.186 3.662 3.960 -0.187 0.000 0.217 258 G HA3 -0.186 3.662 3.960 -0.187 0.000 0.217 258 G C 1.874 176.825 174.900 0.084 0.000 1.150 258 G CA 0.691 45.840 45.100 0.081 0.000 0.776 258 G HN 0.227 nan 8.290 nan 0.000 0.542 259 V N 1.096 121.032 119.914 0.036 0.000 2.255 259 V HA -0.180 3.828 4.120 -0.187 0.000 0.247 259 V C 2.935 179.030 176.094 0.002 0.000 1.051 259 V CA 1.693 63.975 62.300 -0.031 0.000 1.018 259 V CB -0.524 31.191 31.823 -0.180 0.000 0.641 259 V HN 0.354 nan 8.190 nan 0.000 0.445 260 L N -0.095 121.113 121.223 -0.025 0.000 2.083 260 L HA -0.216 4.011 4.340 -0.187 0.000 0.209 260 L C 2.608 179.483 176.870 0.008 0.000 1.083 260 L CA 2.119 56.935 54.840 -0.040 0.000 0.752 260 L CB -0.610 41.429 42.059 -0.034 0.000 0.899 260 L HN 0.475 nan 8.230 nan 0.000 0.433 261 E N -0.352 119.875 120.200 0.044 0.000 2.150 261 E HA -0.275 3.963 4.350 -0.187 0.000 0.193 261 E C 2.210 178.867 176.600 0.096 0.000 0.985 261 E CA 1.008 57.438 56.400 0.050 0.000 0.814 261 E CB -0.171 29.560 29.700 0.052 0.000 0.752 261 E HN 0.506 nan 8.360 nan 0.000 0.466 262 Y N 0.955 121.274 120.300 0.032 0.000 2.200 262 Y HA -0.141 4.320 4.550 -0.149 0.000 0.290 262 Y C 1.924 177.927 175.900 0.170 0.000 1.137 262 Y CA 1.756 59.930 58.100 0.124 0.000 1.163 262 Y CB -0.022 38.515 38.460 0.130 0.000 0.988 262 Y HN 0.023 nan 8.280 nan 0.000 0.518 263 I N 0.236 120.946 120.570 0.233 0.000 2.226 263 I HA -0.300 3.757 4.170 -0.187 0.000 0.245 263 I C 2.310 178.478 176.117 0.086 0.000 1.100 263 I CA 1.623 62.990 61.300 0.112 0.000 1.374 263 I CB -0.444 37.439 38.000 -0.195 0.000 1.057 263 I HN 0.323 nan 8.210 nan 0.000 0.413 264 E N 0.944 121.153 120.200 0.016 0.000 2.038 264 E HA -0.301 3.936 4.350 -0.187 0.000 0.195 264 E C 2.177 178.729 176.600 -0.080 0.000 1.000 264 E CA 1.367 57.760 56.400 -0.012 0.000 0.803 264 E CB -0.235 29.447 29.700 -0.029 0.000 0.750 264 E HN 0.414 nan 8.360 nan 0.000 0.448 265 K N 0.430 120.728 120.400 -0.171 0.000 2.009 265 K HA -0.199 4.009 4.320 -0.187 0.000 0.210 265 K C 1.909 178.208 176.600 -0.503 0.000 1.049 265 K CA 1.750 57.803 56.287 -0.390 0.000 0.929 265 K CB -0.237 31.944 32.500 -0.532 0.000 0.714 265 K HN 0.138 nan 8.250 nan 0.000 0.440 266 W N 1.057 122.247 121.300 -0.184 0.000 2.436 266 W HA -0.045 4.583 4.660 -0.053 0.000 0.284 266 W C 2.372 178.838 176.519 -0.088 0.000 1.225 266 W CA 1.056 58.320 57.345 -0.136 0.000 1.271 266 W CB -0.476 28.890 29.460 -0.156 0.000 1.114 266 W HN 0.136 nan 8.180 nan 0.000 0.559 267 T N -0.395 114.254 114.554 0.159 0.000 2.597 267 T HA -0.303 3.935 4.350 -0.187 0.000 0.267 267 T C 1.869 176.440 174.700 -0.216 0.000 1.053 267 T CA 2.098 64.161 62.100 -0.061 0.000 1.165 267 T CB -0.915 68.036 68.868 0.138 0.000 0.863 267 T HN 0.023 nan 8.240 nan 0.000 0.427 268 S N 0.701 116.320 115.700 -0.135 0.000 2.419 268 S HA -0.074 4.283 4.470 -0.187 0.000 0.235 268 S C 1.833 176.340 174.600 -0.154 0.000 1.019 268 S CA 0.923 59.037 58.200 -0.143 0.000 0.982 268 S CB -0.255 62.864 63.200 -0.134 0.000 0.789 268 S HN 0.539 nan 8.310 nan 0.000 0.490 269 Q N 0.110 119.818 119.800 -0.154 0.000 2.246 269 Q HA 0.096 4.323 4.340 -0.187 0.000 0.202 269 Q C 1.572 177.562 176.000 -0.017 0.000 0.883 269 Q CA -0.123 55.621 55.803 -0.098 0.000 0.952 269 Q CB 0.127 28.755 28.738 -0.184 0.000 1.078 269 Q HN 0.623 nan 8.270 nan 0.000 0.493 270 R N 0.175 120.596 120.500 -0.131 0.000 2.280 270 R HA -0.012 4.216 4.340 -0.187 0.000 0.207 270 R C 0.982 177.215 176.300 -0.111 0.000 1.043 270 R CA 0.753 56.756 56.100 -0.161 0.000 1.006 270 R CB 0.114 30.095 30.300 -0.532 0.000 0.885 270 R HN 0.042 nan 8.270 nan 0.000 0.467 271 E N 1.188 121.327 120.200 -0.101 0.000 2.474 271 E HA -0.011 4.227 4.350 -0.187 0.000 0.194 271 E C 1.316 177.876 176.600 -0.065 0.000 1.041 271 E CA 0.855 57.211 56.400 -0.073 0.000 0.874 271 E CB 0.763 30.426 29.700 -0.060 0.000 0.914 271 E HN 0.464 nan 8.360 nan 0.000 0.498 272 S N -0.312 115.351 115.700 -0.062 0.000 2.593 272 S HA 0.143 4.501 4.470 -0.187 0.000 0.217 272 S C 0.971 175.523 174.600 -0.080 0.000 0.966 272 S CA -0.202 57.966 58.200 -0.053 0.000 0.914 272 S CB -0.091 63.086 63.200 -0.040 0.000 0.776 272 S HN -0.016 nan 8.310 nan 0.000 0.523 273 L N 0.372 121.491 121.223 -0.175 0.000 2.376 273 L HA 0.469 4.697 4.340 -0.187 0.000 0.267 273 L C -1.743 174.914 176.870 -0.355 0.000 1.035 273 L CA -2.607 52.027 54.840 -0.343 0.000 0.800 273 L CB 0.520 42.116 42.059 -0.772 0.000 1.290 273 L HN -0.154 nan 8.230 nan 0.000 0.462 274 P HA -0.027 nan 4.420 nan 0.000 0.233 274 P C -1.253 176.048 177.300 0.001 0.000 1.167 274 P CA 0.935 63.997 63.100 -0.064 0.000 0.770 274 P CB 0.018 31.804 31.700 0.144 0.000 0.837 275 Y N -3.213 117.115 120.300 0.047 0.000 2.570 275 Y HA 0.663 5.102 4.550 -0.185 0.000 0.345 275 Y C -0.181 175.703 175.900 -0.026 0.000 1.014 275 Y CA -2.054 56.044 58.100 -0.004 0.000 1.063 275 Y CB 0.432 38.729 38.460 -0.272 0.000 1.272 275 Y HN -0.367 nan 8.280 nan 0.000 0.477 276 D N 2.225 122.693 120.400 0.114 0.000 2.329 276 D HA 0.451 4.979 4.640 -0.187 0.000 0.246 276 D C -0.191 176.197 176.300 0.146 0.000 1.111 276 D CA 0.042 54.079 54.000 0.061 0.000 0.941 276 D CB 1.505 42.317 40.800 0.020 0.000 1.169 276 D HN 0.767 nan 8.370 nan 0.000 0.441 277 I N -1.952 118.693 120.570 0.126 0.000 2.865 277 I HA 0.427 4.485 4.170 -0.187 0.000 0.302 277 I C -0.466 175.772 176.117 0.202 0.000 1.140 277 I CA -0.831 60.569 61.300 0.167 0.000 1.021 277 I CB 2.560 40.685 38.000 0.207 0.000 1.233 277 I HN 0.061 nan 8.210 nan 0.000 0.427 278 D N 2.221 122.707 120.400 0.145 0.000 2.433 278 D HA 0.477 5.004 4.640 -0.187 0.000 0.211 278 D C 0.567 176.878 176.300 0.018 0.000 1.114 278 D CA 0.210 54.296 54.000 0.144 0.000 0.837 278 D CB 1.262 42.096 40.800 0.057 0.000 0.984 278 D HN 0.975 nan 8.370 nan 0.000 0.505 279 G N -0.373 108.350 108.800 -0.129 0.000 2.393 279 G HA2 0.459 4.307 3.960 -0.187 0.000 0.264 279 G HA3 0.459 4.307 3.960 -0.187 0.000 0.264 279 G C -1.897 172.770 174.900 -0.389 0.000 1.221 279 G CA -0.844 43.861 45.100 -0.658 0.000 0.912 279 G HN 0.077 nan 8.290 nan 0.000 0.483 280 I N 0.308 120.690 120.570 -0.313 0.000 2.569 280 I HA 0.500 4.558 4.170 -0.187 0.000 0.290 280 I C -0.632 175.383 176.117 -0.169 0.000 1.088 280 I CA -1.004 60.217 61.300 -0.132 0.000 1.047 280 I CB 2.495 40.494 38.000 -0.002 0.000 1.237 280 I HN 0.256 nan 8.210 nan 0.000 0.421 281 V N 6.989 126.796 119.914 -0.179 0.000 2.427 281 V HA 0.472 4.480 4.120 -0.187 0.000 0.286 281 V C -0.173 175.810 176.094 -0.186 0.000 1.034 281 V CA -0.410 61.765 62.300 -0.208 0.000 0.893 281 V CB 1.763 33.459 31.823 -0.212 0.000 0.982 281 V HN 0.414 nan 8.190 nan 0.000 0.452 282 I N 5.315 125.758 120.570 -0.212 0.000 2.406 282 I HA 0.509 4.567 4.170 -0.187 0.000 0.290 282 I C -0.107 176.030 176.117 0.032 0.000 0.999 282 I CA -0.286 60.926 61.300 -0.146 0.000 1.124 282 I CB 1.573 39.403 38.000 -0.284 0.000 1.289 282 I HN 0.482 nan 8.210 nan 0.000 0.441 283 K N 4.694 125.214 120.400 0.201 0.000 2.371 283 K HA 0.544 4.752 4.320 -0.187 0.000 0.251 283 K C -1.043 175.823 176.600 0.443 0.000 0.934 283 K CA -1.005 55.512 56.287 0.383 0.000 0.798 283 K CB 2.679 35.384 32.500 0.343 0.000 1.204 283 K HN 0.193 nan 8.250 nan 0.000 0.427 284 V N 3.247 123.440 119.914 0.464 0.000 2.625 284 V HA -0.154 3.853 4.120 -0.187 0.000 0.305 284 V C 1.394 177.486 176.094 -0.003 0.000 1.055 284 V CA 0.604 62.981 62.300 0.129 0.000 1.209 284 V CB 0.030 31.887 31.823 0.056 0.000 0.877 284 V HN 0.779 nan 8.190 nan 0.000 0.489 285 N N 3.757 122.398 118.700 -0.099 0.000 2.109 285 N HA -0.088 4.540 4.740 -0.187 0.000 0.188 285 N C 0.807 176.210 175.510 -0.178 0.000 1.034 285 N CA 1.017 54.002 53.050 -0.108 0.000 0.846 285 N CB -0.086 38.340 38.487 -0.102 0.000 1.010 285 N HN 0.898 nan 8.380 nan 0.000 0.425 286 D N -0.310 119.973 120.400 -0.196 0.000 2.450 286 D HA -0.007 4.521 4.640 -0.187 0.000 0.247 286 D C 1.316 177.445 176.300 -0.285 0.000 1.162 286 D CA 0.082 53.953 54.000 -0.215 0.000 0.879 286 D CB 0.573 41.262 40.800 -0.185 0.000 1.163 286 D HN 0.166 nan 8.370 nan 0.000 0.472 287 L N 2.920 123.946 121.223 -0.328 0.000 2.093 287 L HA -0.088 4.139 4.340 -0.187 0.000 0.208 287 L C 1.597 178.271 176.870 -0.326 0.000 1.085 287 L CA 0.654 55.247 54.840 -0.413 0.000 0.755 287 L CB -0.312 41.451 42.059 -0.493 0.000 0.904 287 L HN 0.535 nan 8.230 nan 0.000 0.435 288 D N 0.044 120.303 120.400 -0.234 0.000 2.149 288 D HA -0.202 4.326 4.640 -0.187 0.000 0.198 288 D C 2.303 178.488 176.300 -0.192 0.000 0.990 288 D CA 1.155 55.049 54.000 -0.176 0.000 0.839 288 D CB -0.103 40.622 40.800 -0.126 0.000 0.948 288 D HN 0.401 nan 8.370 nan 0.000 0.460 289 Q N 0.083 119.755 119.800 -0.213 0.000 2.119 289 Q HA -0.122 4.106 4.340 -0.187 0.000 0.201 289 Q C 2.224 178.057 176.000 -0.278 0.000 0.972 289 Q CA 0.772 56.453 55.803 -0.203 0.000 0.847 289 Q CB -0.067 28.559 28.738 -0.187 0.000 0.903 289 Q HN 0.442 nan 8.270 nan 0.000 0.433 290 Q N 0.546 120.065 119.800 -0.469 0.000 2.096 290 Q HA -0.205 4.022 4.340 -0.187 0.000 0.204 290 Q C 1.515 177.102 176.000 -0.689 0.000 0.982 290 Q CA 1.403 56.626 55.803 -0.968 0.000 0.850 290 Q CB -0.003 27.821 28.738 -1.524 0.000 0.901 290 Q HN 0.341 nan 8.270 nan 0.000 0.422 291 D N 0.246 120.418 120.400 -0.381 0.000 2.117 291 D HA -0.154 4.374 4.640 -0.187 0.000 0.198 291 D C 1.638 177.905 176.300 -0.055 0.000 0.982 291 D CA 0.918 54.834 54.000 -0.141 0.000 0.828 291 D CB -0.113 40.630 40.800 -0.095 0.000 0.967 291 D HN 0.294 nan 8.370 nan 0.000 0.464 292 E N -0.401 119.745 120.200 -0.091 0.000 2.160 292 E HA -0.161 4.076 4.350 -0.187 0.000 0.195 292 E C 1.822 178.423 176.600 0.001 0.000 0.991 292 E CA 0.819 57.195 56.400 -0.040 0.000 0.810 292 E CB 0.122 29.784 29.700 -0.064 0.000 0.742 292 E HN 0.094 nan 8.360 nan 0.000 0.466 293 M N -0.197 119.405 119.600 0.004 0.000 2.288 293 M HA 0.112 4.480 4.480 -0.187 0.000 0.266 293 M C 1.385 177.784 176.300 0.165 0.000 1.072 293 M CA 1.250 56.603 55.300 0.088 0.000 1.132 293 M CB -0.531 32.163 32.600 0.156 0.000 1.386 293 M HN 0.260 nan 8.290 nan 0.000 0.432 294 G N 0.402 109.344 108.800 0.237 0.000 2.681 294 G HA2 -0.233 3.615 3.960 -0.187 0.000 0.220 294 G HA3 -0.233 3.615 3.960 -0.187 0.000 0.220 294 G C -0.824 174.199 174.900 0.205 0.000 1.353 294 G CA -0.748 44.531 45.100 0.298 0.000 0.872 294 G HN 0.323 nan 8.290 nan 0.000 0.557 295 F N -0.355 119.685 119.950 0.149 0.000 2.561 295 F HA 0.721 5.137 4.527 -0.186 0.000 0.321 295 F C 0.652 176.480 175.800 0.046 0.000 1.065 295 F CA -0.482 57.563 58.000 0.075 0.000 0.934 295 F CB 2.980 42.020 39.000 0.067 0.000 1.215 295 F HN 0.505 nan 8.300 nan 0.000 0.471 296 T N 1.491 116.161 114.554 0.195 0.000 2.928 296 T HA 0.257 4.495 4.350 -0.187 0.000 0.296 296 T C -0.737 174.025 174.700 0.104 0.000 1.000 296 T CA -0.647 61.526 62.100 0.121 0.000 0.989 296 T CB 1.434 70.342 68.868 0.068 0.000 1.005 296 T HN 0.649 nan 8.240 nan 0.000 0.442 297 Q N 1.950 121.801 119.800 0.086 0.000 2.461 297 Q HA -0.234 3.993 4.340 -0.187 0.000 0.273 297 Q C -0.050 175.995 176.000 0.075 0.000 1.163 297 Q CA 0.549 56.389 55.803 0.063 0.000 0.929 297 Q CB -1.110 27.654 28.738 0.044 0.000 1.334 297 Q HN 0.774 nan 8.270 nan 0.000 0.499 298 K N -1.661 118.807 120.400 0.112 0.000 3.291 298 K HA -0.151 4.057 4.320 -0.187 0.000 0.290 298 K C -0.736 175.991 176.600 0.212 0.000 1.235 298 K CA 1.186 57.542 56.287 0.114 0.000 0.848 298 K CB -1.491 31.033 32.500 0.041 0.000 1.295 298 K HN 0.524 nan 8.250 nan 0.000 0.497 299 S N -0.333 115.516 115.700 0.249 0.000 2.541 299 S HA 0.705 5.062 4.470 -0.187 0.000 0.280 299 S C -2.895 171.653 174.600 -0.087 0.000 1.112 299 S CA -1.672 56.598 58.200 0.116 0.000 0.925 299 S CB 1.741 64.941 63.200 -0.000 0.000 1.067 299 S HN -0.077 nan 8.310 nan 0.000 0.479 300 P HA 0.306 nan 4.420 nan 0.000 0.271 300 P C -0.189 176.650 177.300 -0.768 0.000 1.216 300 P CA -0.309 61.994 63.100 -1.327 0.000 0.771 300 P CB 0.456 30.884 31.700 -2.121 0.000 0.864 301 R N 2.484 122.689 120.500 -0.491 0.000 2.299 301 R HA 0.066 4.294 4.340 -0.187 0.000 0.197 301 R C 1.148 177.462 176.300 0.024 0.000 0.971 301 R CA 0.848 56.875 56.100 -0.123 0.000 1.030 301 R CB -0.030 30.265 30.300 -0.007 0.000 0.932 301 R HN 0.685 nan 8.270 nan 0.000 0.477 302 W N -0.852 120.436 121.300 -0.021 0.000 3.132 302 W HA 0.591 5.138 4.660 -0.189 0.000 0.364 302 W C -0.401 176.273 176.519 0.258 0.000 1.129 302 W CA -0.621 56.751 57.345 0.046 0.000 1.815 302 W CB 0.151 29.579 29.460 -0.053 0.000 1.099 302 W HN -0.154 nan 8.180 nan 0.000 0.605 303 A N 1.598 124.416 122.820 -0.003 0.000 2.539 303 A HA 0.832 5.040 4.320 -0.187 0.000 0.296 303 A C -1.673 175.732 177.584 -0.300 0.000 1.073 303 A CA -0.699 51.284 52.037 -0.090 0.000 0.700 303 A CB 2.363 21.090 19.000 -0.456 0.000 1.296 303 A HN 0.291 nan 8.150 nan 0.000 0.405 304 I N 0.079 120.349 120.570 -0.501 0.000 2.787 304 I HA 0.609 4.667 4.170 -0.187 0.000 0.294 304 I C -0.590 175.240 176.117 -0.479 0.000 1.365 304 I CA -0.600 60.333 61.300 -0.611 0.000 1.029 304 I CB 2.028 39.375 38.000 -1.089 0.000 1.313 304 I HN 0.929 nan 8.210 nan 0.000 0.431 305 A N 5.827 128.404 122.820 -0.405 0.000 2.253 305 A HA 0.405 4.613 4.320 -0.187 0.000 0.316 305 A C -1.351 175.997 177.584 -0.393 0.000 1.327 305 A CA -0.217 51.608 52.037 -0.353 0.000 0.917 305 A CB 0.145 18.957 19.000 -0.314 0.000 1.162 305 A HN 0.625 nan 8.150 nan 0.000 0.535 306 Y N 3.584 123.606 120.300 -0.464 0.000 2.393 306 Y HA 0.353 4.792 4.550 -0.186 0.000 0.338 306 Y C -0.008 175.589 175.900 -0.506 0.000 1.029 306 Y CA 0.033 57.850 58.100 -0.472 0.000 1.239 306 Y CB 0.653 38.881 38.460 -0.387 0.000 1.170 306 Y HN 0.451 nan 8.280 nan 0.000 0.515 307 K N 6.919 126.650 120.400 -1.115 0.000 2.185 307 K HA 0.203 4.411 4.320 -0.187 0.000 0.269 307 K C -0.677 175.500 176.600 -0.704 0.000 0.987 307 K CA -0.441 55.419 56.287 -0.712 0.000 0.865 307 K CB 0.654 32.948 32.500 -0.344 0.000 1.090 307 K HN 0.528 nan 8.250 nan 0.000 0.450 308 F N 0.000 119.817 119.950 -0.222 0.000 2.286 308 F HA 0.000 4.414 4.527 -0.189 0.000 0.279 308 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 308 F CB 0.000 39.019 39.000 0.032 0.000 1.145 308 F HN 0.000 nan 8.300 nan 0.000 0.574