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 2gxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFKDFPLKP EILEALHGRG LTTPTPIQAA ALPLALEGKD LIGQARTGTG DATA SEQUENCE KTLAFALPIA ERLAPSQERG RKPRALVLTP TRELALQVAS ELTAVAPHLK DATA SEQUENCE VVAVYGGTGY GKQKEALLRG ADAVVATPGR ALDYLRQGVL DLSRVEVAVL DATA SEQUENCE DEADEMLSMG FEEEVEALLS ATPPSRQTLL FSATLPSWAK RLAERYMKNP DATA SEQUENCE VLINVIK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 E N 0.841 121.064 120.200 0.038 0.000 2.254 2 E HA 0.385 4.722 4.350 -0.021 0.000 0.261 2 E C 0.259 176.960 176.600 0.169 0.000 1.051 2 E CA -0.332 56.083 56.400 0.024 0.000 0.902 2 E CB 0.728 30.457 29.700 0.048 0.000 1.168 2 E HN 0.533 nan 8.360 nan 0.000 0.423 3 F N 1.256 121.339 119.950 0.222 0.000 2.161 3 F HA -0.200 4.310 4.527 -0.028 0.000 0.300 3 F C 2.243 178.199 175.800 0.260 0.000 1.089 3 F CA 1.666 59.816 58.000 0.249 0.000 1.282 3 F CB -0.500 38.563 39.000 0.105 0.000 1.010 3 F HN 0.461 nan 8.300 nan 0.000 0.485 4 K N -0.380 120.209 120.400 0.316 0.000 2.442 4 K HA -0.134 4.174 4.320 -0.021 0.000 0.198 4 K C 0.735 177.402 176.600 0.111 0.000 1.044 4 K CA 1.670 58.067 56.287 0.184 0.000 0.948 4 K CB -0.376 32.192 32.500 0.113 0.000 0.762 4 K HN 0.181 nan 8.250 nan 0.000 0.472 5 D N 0.090 120.532 120.400 0.070 0.000 2.340 5 D HA 0.067 4.695 4.640 -0.021 0.000 0.220 5 D C -0.272 175.825 176.300 -0.339 0.000 1.039 5 D CA 0.432 54.340 54.000 -0.154 0.000 0.866 5 D CB 0.056 40.692 40.800 -0.273 0.000 0.913 5 D HN 0.131 nan 8.370 nan 0.000 0.523 6 F N 0.879 120.870 119.950 0.068 0.000 2.483 6 F HA 0.319 4.837 4.527 -0.015 0.000 0.329 6 F C -1.725 174.115 175.800 0.066 0.000 1.064 6 F CA -2.616 55.428 58.000 0.073 0.000 0.986 6 F CB 0.988 40.056 39.000 0.113 0.000 1.218 6 F HN -0.297 nan 8.300 nan 0.000 0.484 7 P HA 0.218 nan 4.420 nan 0.000 0.252 7 P C -1.094 176.284 177.300 0.129 0.000 1.727 7 P CA 0.440 63.619 63.100 0.132 0.000 1.134 7 P CB -0.005 31.754 31.700 0.097 0.000 1.876 8 L N 3.439 124.736 121.223 0.124 0.000 2.365 8 L HA 0.446 4.774 4.340 -0.021 0.000 0.273 8 L C 1.082 177.978 176.870 0.043 0.000 1.000 8 L CA -1.062 53.829 54.840 0.085 0.000 0.819 8 L CB 2.419 44.541 42.059 0.105 0.000 1.284 8 L HN 0.173 nan 8.230 nan 0.000 0.418 9 K N 2.691 123.094 120.400 0.005 0.000 2.138 9 K HA 0.320 4.628 4.320 -0.021 0.000 0.251 9 K C -2.089 174.491 176.600 -0.034 0.000 1.015 9 K CA -1.352 54.919 56.287 -0.027 0.000 0.917 9 K CB 0.899 33.357 32.500 -0.071 0.000 1.021 9 K HN 0.192 nan 8.250 nan 0.000 0.485 10 P HA -0.165 nan 4.420 nan 0.000 0.217 10 P C 0.497 177.777 177.300 -0.033 0.000 1.150 10 P CA 1.427 64.510 63.100 -0.029 0.000 0.832 10 P CB 0.157 31.839 31.700 -0.030 0.000 0.787 11 E N -0.035 120.128 120.200 -0.062 0.000 2.085 11 E HA -0.138 4.199 4.350 -0.021 0.000 0.194 11 E C 2.190 178.784 176.600 -0.010 0.000 0.994 11 E CA 1.114 57.487 56.400 -0.046 0.000 0.801 11 E CB -0.873 28.758 29.700 -0.116 0.000 0.743 11 E HN 0.319 nan 8.360 nan 0.000 0.453 12 I N 0.009 120.564 120.570 -0.025 0.000 2.277 12 I HA -0.177 3.981 4.170 -0.021 0.000 0.243 12 I C 2.074 178.172 176.117 -0.032 0.000 1.094 12 I CA 0.656 61.947 61.300 -0.016 0.000 1.393 12 I CB -0.155 37.833 38.000 -0.019 0.000 1.078 12 I HN 0.076 nan 8.210 nan 0.000 0.417 13 L N 0.506 121.724 121.223 -0.009 0.000 2.083 13 L HA -0.209 4.119 4.340 -0.021 0.000 0.209 13 L C 2.461 179.356 176.870 0.042 0.000 1.083 13 L CA 1.495 56.347 54.840 0.020 0.000 0.752 13 L CB -0.582 41.503 42.059 0.042 0.000 0.899 13 L HN 0.288 nan 8.230 nan 0.000 0.433 14 E N 0.139 120.356 120.200 0.029 0.000 2.072 14 E HA -0.199 4.138 4.350 -0.021 0.000 0.191 14 E C 2.332 178.975 176.600 0.071 0.000 0.985 14 E CA 1.127 57.559 56.400 0.054 0.000 0.801 14 E CB -0.152 29.564 29.700 0.026 0.000 0.750 14 E HN 0.498 nan 8.360 nan 0.000 0.452 15 A N 1.229 124.065 122.820 0.027 0.000 1.902 15 A HA -0.155 4.153 4.320 -0.021 0.000 0.217 15 A C 2.202 179.775 177.584 -0.019 0.000 1.181 15 A CA 1.026 53.066 52.037 0.005 0.000 0.623 15 A CB -0.637 18.358 19.000 -0.008 0.000 0.818 15 A HN 0.116 nan 8.150 nan 0.000 0.443 16 L N -1.556 119.639 121.223 -0.046 0.000 2.017 16 L HA -0.227 4.101 4.340 -0.021 0.000 0.208 16 L C 2.668 179.543 176.870 0.009 0.000 1.073 16 L CA 1.933 56.722 54.840 -0.086 0.000 0.745 16 L CB -0.727 41.209 42.059 -0.205 0.000 0.894 16 L HN 0.680 nan 8.230 nan 0.000 0.432 17 H N -0.010 119.054 119.070 -0.009 0.000 2.387 17 H HA -0.135 4.410 4.556 -0.018 0.000 0.299 17 H C 2.065 177.397 175.328 0.007 0.000 1.099 17 H CA 1.638 57.696 56.048 0.018 0.000 1.315 17 H CB -0.266 29.510 29.762 0.023 0.000 1.380 17 H HN 0.245 nan 8.280 nan 0.000 0.513 18 G N -0.111 108.672 108.800 -0.028 0.000 2.470 18 G HA2 -0.200 3.747 3.960 -0.021 0.000 0.220 18 G HA3 -0.200 3.747 3.960 -0.021 0.000 0.220 18 G C 1.480 176.317 174.900 -0.106 0.000 1.121 18 G CA 0.430 45.488 45.100 -0.070 0.000 0.766 18 G HN 0.399 nan 8.290 nan 0.000 0.553 19 R N -0.414 120.029 120.500 -0.096 0.000 2.432 19 R HA 0.238 4.566 4.340 -0.021 0.000 0.260 19 R C 1.450 177.700 176.300 -0.084 0.000 0.935 19 R CA 0.384 56.436 56.100 -0.080 0.000 1.080 19 R CB 0.477 30.740 30.300 -0.063 0.000 1.155 19 R HN 0.302 nan 8.270 nan 0.000 0.531 20 G N 1.791 110.513 108.800 -0.131 0.000 2.160 20 G HA2 -0.267 3.680 3.960 -0.021 0.000 0.251 20 G HA3 -0.267 3.680 3.960 -0.021 0.000 0.251 20 G C -0.038 174.859 174.900 -0.005 0.000 1.008 20 G CA -0.062 44.980 45.100 -0.097 0.000 0.724 20 G HN 0.199 nan 8.290 nan 0.000 0.514 21 L N 0.970 122.211 121.223 0.030 0.000 2.257 21 L HA 0.575 4.902 4.340 -0.021 0.000 0.290 21 L C 1.536 178.588 176.870 0.303 0.000 1.044 21 L CA 0.166 55.093 54.840 0.144 0.000 0.810 21 L CB 1.498 43.591 42.059 0.056 0.000 1.193 21 L HN 0.379 nan 8.230 nan 0.000 0.425 22 T N -2.901 111.852 114.554 0.332 0.000 2.989 22 T HA 0.123 4.461 4.350 -0.021 0.000 0.250 22 T C 0.655 175.392 174.700 0.061 0.000 0.981 22 T CA 0.010 62.291 62.100 0.301 0.000 0.980 22 T CB 0.576 69.531 68.868 0.146 0.000 1.133 22 T HN 0.366 nan 8.240 nan 0.000 0.489 23 T N 4.513 118.984 114.554 -0.139 0.000 2.890 23 T HA 0.555 4.893 4.350 -0.021 0.000 0.295 23 T C -3.051 171.322 174.700 -0.546 0.000 0.993 23 T CA -1.193 60.695 62.100 -0.355 0.000 0.979 23 T CB 1.953 70.746 68.868 -0.125 0.000 0.967 23 T HN 0.084 nan 8.240 nan 0.000 0.441 24 P HA 0.115 nan 4.420 nan 0.000 0.266 24 P C 0.558 177.729 177.300 -0.216 0.000 1.195 24 P CA -0.176 62.568 63.100 -0.593 0.000 0.768 24 P CB 0.171 31.509 31.700 -0.603 0.000 0.838 25 T N 0.472 114.972 114.554 -0.091 0.000 2.766 25 T HA 0.161 4.498 4.350 -0.021 0.000 0.295 25 T C -1.734 172.947 174.700 -0.032 0.000 1.024 25 T CA -1.365 60.711 62.100 -0.040 0.000 1.018 25 T CB -0.404 68.461 68.868 -0.005 0.000 1.002 25 T HN 0.154 nan 8.240 nan 0.000 0.532 26 P HA -0.056 nan 4.420 nan 0.000 0.215 26 P C 1.621 178.933 177.300 0.020 0.000 1.153 26 P CA 0.387 63.490 63.100 0.006 0.000 0.853 26 P CB -0.109 31.600 31.700 0.015 0.000 0.788 27 I N -0.438 120.154 120.570 0.036 0.000 2.226 27 I HA -0.256 3.902 4.170 -0.021 0.000 0.245 27 I C 2.054 178.206 176.117 0.057 0.000 1.100 27 I CA 1.777 63.119 61.300 0.071 0.000 1.374 27 I CB -0.838 37.233 38.000 0.118 0.000 1.057 27 I HN -0.068 nan 8.210 nan 0.000 0.413 28 Q N 0.163 119.973 119.800 0.016 0.000 2.079 28 Q HA -0.119 4.209 4.340 -0.021 0.000 0.200 28 Q C 2.346 178.275 176.000 -0.119 0.000 0.974 28 Q CA 1.737 57.523 55.803 -0.029 0.000 0.840 28 Q CB -0.442 28.286 28.738 -0.018 0.000 0.898 28 Q HN 0.645 nan 8.270 nan 0.000 0.430 29 A N 1.030 123.789 122.820 -0.103 0.000 1.933 29 A HA -0.111 4.197 4.320 -0.021 0.000 0.218 29 A C 2.245 179.853 177.584 0.040 0.000 1.175 29 A CA 1.643 53.642 52.037 -0.062 0.000 0.628 29 A CB -0.703 18.309 19.000 0.020 0.000 0.814 29 A HN 0.391 nan 8.150 nan 0.000 0.444 30 A N -0.654 122.190 122.820 0.039 0.000 1.970 30 A HA 0.355 4.663 4.320 -0.021 0.000 0.216 30 A C 2.382 180.003 177.584 0.061 0.000 1.170 30 A CA 1.601 53.674 52.037 0.060 0.000 0.645 30 A CB -0.668 18.360 19.000 0.048 0.000 0.816 30 A HN 0.913 nan 8.150 nan 0.000 0.447 31 A N -0.329 122.521 122.820 0.051 0.000 1.935 31 A HA 0.170 4.478 4.320 -0.021 0.000 0.214 31 A C 2.067 179.688 177.584 0.062 0.000 1.178 31 A CA 0.961 53.039 52.037 0.069 0.000 0.640 31 A CB -0.480 18.592 19.000 0.120 0.000 0.825 31 A HN 0.413 nan 8.150 nan 0.000 0.447 32 L N -0.356 120.869 121.223 0.004 0.000 2.079 32 L HA -0.118 4.210 4.340 -0.021 0.000 0.210 32 L C -0.661 176.285 176.870 0.127 0.000 1.081 32 L CA 1.338 56.176 54.840 -0.003 0.000 0.752 32 L CB -1.290 40.599 42.059 -0.284 0.000 0.896 32 L HN 0.235 nan 8.230 nan 0.000 0.433 33 P HA -0.148 nan 4.420 nan 0.000 0.221 33 P C 1.569 178.940 177.300 0.119 0.000 1.145 33 P CA 1.385 64.603 63.100 0.197 0.000 0.795 33 P CB 0.175 31.990 31.700 0.192 0.000 0.775 34 L N -2.283 118.998 121.223 0.096 0.000 2.445 34 L HA 0.217 4.545 4.340 -0.021 0.000 0.207 34 L C 2.365 179.277 176.870 0.071 0.000 1.053 34 L CA 0.710 55.592 54.840 0.071 0.000 0.841 34 L CB -0.836 41.254 42.059 0.052 0.000 1.074 34 L HN -0.167 nan 8.230 nan 0.000 0.479 35 A N 0.428 123.296 122.820 0.081 0.000 1.930 35 A HA -0.118 4.190 4.320 -0.021 0.000 0.217 35 A C 2.116 179.751 177.584 0.086 0.000 1.175 35 A CA 1.260 53.350 52.037 0.088 0.000 0.627 35 A CB -0.648 18.421 19.000 0.114 0.000 0.815 35 A HN 0.346 nan 8.150 nan 0.000 0.443 36 L N -0.407 120.871 121.223 0.092 0.000 2.362 36 L HA -0.076 4.252 4.340 -0.021 0.000 0.219 36 L C 1.511 178.428 176.870 0.079 0.000 1.134 36 L CA 0.618 55.513 54.840 0.092 0.000 0.807 36 L CB -0.297 41.833 42.059 0.118 0.000 0.927 36 L HN 0.280 nan 8.230 nan 0.000 0.447 37 E N 0.109 120.353 120.200 0.073 0.000 2.465 37 E HA 0.110 4.447 4.350 -0.021 0.000 0.191 37 E C 1.491 178.121 176.600 0.049 0.000 1.053 37 E CA 0.637 57.072 56.400 0.058 0.000 0.869 37 E CB 0.521 30.254 29.700 0.055 0.000 0.977 37 E HN 0.420 nan 8.360 nan 0.000 0.483 38 G N 1.504 110.336 108.800 0.052 0.000 2.157 38 G HA2 -0.232 3.716 3.960 -0.021 0.000 0.248 38 G HA3 -0.232 3.716 3.960 -0.021 0.000 0.248 38 G C 0.259 175.182 174.900 0.039 0.000 0.979 38 G CA -0.024 45.103 45.100 0.046 0.000 0.650 38 G HN 0.038 nan 8.290 nan 0.000 0.529 39 K N 1.110 121.533 120.400 0.040 0.000 2.154 39 K HA 0.514 4.821 4.320 -0.021 0.000 0.264 39 K C -0.035 176.580 176.600 0.024 0.000 1.008 39 K CA -0.660 55.644 56.287 0.028 0.000 0.937 39 K CB 0.605 33.121 32.500 0.027 0.000 1.002 39 K HN 0.166 nan 8.250 nan 0.000 0.469 40 D N 1.121 121.527 120.400 0.009 0.000 2.304 40 D HA 0.405 5.033 4.640 -0.021 0.000 0.247 40 D C -0.122 176.162 176.300 -0.025 0.000 1.089 40 D CA -0.229 53.768 54.000 -0.006 0.000 0.910 40 D CB 0.737 41.529 40.800 -0.013 0.000 1.199 40 D HN 0.335 nan 8.370 nan 0.000 0.426 41 L N 0.436 121.624 121.223 -0.058 0.000 2.518 41 L HA 0.550 4.878 4.340 -0.021 0.000 0.257 41 L C -1.729 175.013 176.870 -0.213 0.000 0.980 41 L CA -0.779 54.000 54.840 -0.102 0.000 0.837 41 L CB 1.688 43.710 42.059 -0.063 0.000 1.410 41 L HN 0.296 nan 8.230 nan 0.000 0.410 42 I N 2.649 123.088 120.570 -0.219 0.000 2.339 42 I HA 0.481 4.638 4.170 -0.021 0.000 0.290 42 I C 0.426 176.336 176.117 -0.344 0.000 0.994 42 I CA -0.411 60.712 61.300 -0.296 0.000 1.191 42 I CB 1.752 39.648 38.000 -0.172 0.000 1.343 42 I HN 0.738 nan 8.210 nan 0.000 0.458 43 G N 5.519 113.945 108.800 -0.623 0.000 2.415 43 G HA2 0.381 4.329 3.960 -0.021 0.000 0.317 43 G HA3 0.381 4.329 3.960 -0.021 0.000 0.317 43 G C -0.560 174.285 174.900 -0.092 0.000 1.152 43 G CA -0.385 44.490 45.100 -0.375 0.000 0.956 43 G HN 0.571 nan 8.290 nan 0.000 0.458 44 Q N 0.908 120.704 119.800 -0.007 0.000 2.406 44 Q HA 0.554 4.881 4.340 -0.021 0.000 0.242 44 Q C -0.168 175.886 176.000 0.091 0.000 1.036 44 Q CA -0.129 55.701 55.803 0.044 0.000 0.904 44 Q CB 1.438 30.188 28.738 0.020 0.000 1.244 44 Q HN 0.700 nan 8.270 nan 0.000 0.478 45 A N 3.123 126.027 122.820 0.140 0.000 2.599 45 A HA 0.633 4.941 4.320 -0.021 0.000 0.294 45 A C -1.217 176.452 177.584 0.141 0.000 1.055 45 A CA -0.845 51.279 52.037 0.145 0.000 0.683 45 A CB 1.441 20.563 19.000 0.204 0.000 1.278 45 A HN 0.651 nan 8.150 nan 0.000 0.412 46 R N 0.134 120.693 120.500 0.099 0.000 2.856 46 R HA 0.700 5.028 4.340 -0.021 0.000 0.258 46 R C 0.026 176.363 176.300 0.061 0.000 1.066 46 R CA -0.199 55.950 56.100 0.081 0.000 1.045 46 R CB 1.362 31.697 30.300 0.059 0.000 1.178 46 R HN 0.898 nan 8.270 nan 0.000 0.499 47 T N -1.233 113.349 114.554 0.047 0.000 2.946 47 T HA 0.204 4.542 4.350 -0.021 0.000 0.312 47 T C 1.170 175.881 174.700 0.017 0.000 1.066 47 T CA 0.513 62.627 62.100 0.024 0.000 1.138 47 T CB 0.725 69.604 68.868 0.019 0.000 1.014 47 T HN 0.878 nan 8.240 nan 0.000 0.544 48 G N 2.011 110.814 108.800 0.005 0.000 2.238 48 G HA2 -0.313 3.634 3.960 -0.021 0.000 0.217 48 G HA3 -0.313 3.634 3.960 -0.021 0.000 0.217 48 G C 0.930 175.835 174.900 0.007 0.000 0.996 48 G CA 0.692 45.795 45.100 0.005 0.000 0.632 48 G HN 1.509 nan 8.290 nan 0.000 0.503 49 T N -1.250 113.312 114.554 0.014 0.000 3.081 49 T HA 0.431 4.769 4.350 -0.021 0.000 0.255 49 T C 2.255 176.960 174.700 0.009 0.000 1.113 49 T CA 1.643 63.755 62.100 0.021 0.000 1.082 49 T CB 0.287 69.183 68.868 0.046 0.000 0.939 49 T HN 2.245 nan 8.240 nan 0.000 0.506 50 G N 2.625 111.415 108.800 -0.016 0.000 2.142 50 G HA2 -0.312 3.635 3.960 -0.021 0.000 0.225 50 G HA3 -0.312 3.635 3.960 -0.021 0.000 0.225 50 G C 0.653 175.499 174.900 -0.089 0.000 1.015 50 G CA 0.439 45.512 45.100 -0.044 0.000 0.716 50 G HN 0.782 nan 8.290 nan 0.000 0.508 51 K N -0.985 119.359 120.400 -0.094 0.000 2.209 51 K HA -0.030 4.277 4.320 -0.021 0.000 0.204 51 K C 2.118 178.421 176.600 -0.495 0.000 1.048 51 K CA 1.846 58.021 56.287 -0.187 0.000 0.940 51 K CB -0.481 31.960 32.500 -0.098 0.000 0.729 51 K HN 0.240 nan 8.250 nan 0.000 0.451 52 T N 2.263 116.523 114.554 -0.491 0.000 2.708 52 T HA -0.060 4.278 4.350 -0.021 0.000 0.266 52 T C 1.783 175.878 174.700 -1.007 0.000 1.037 52 T CA 1.373 62.921 62.100 -0.919 0.000 1.146 52 T CB -0.235 68.323 68.868 -0.518 0.000 0.865 52 T HN 0.150 nan 8.240 nan 0.000 0.435 53 L N 0.819 121.738 121.223 -0.506 0.000 2.275 53 L HA 0.007 4.335 4.340 -0.021 0.000 0.215 53 L C 3.001 179.707 176.870 -0.274 0.000 1.119 53 L CA 0.717 55.340 54.840 -0.361 0.000 0.790 53 L CB -0.731 41.204 42.059 -0.207 0.000 0.919 53 L HN 0.252 nan 8.230 nan 0.000 0.443 54 A N 0.928 123.611 122.820 -0.228 0.000 2.024 54 A HA -0.219 4.089 4.320 -0.021 0.000 0.220 54 A C 1.974 179.609 177.584 0.085 0.000 1.164 54 A CA 1.859 53.881 52.037 -0.025 0.000 0.643 54 A CB -0.608 18.465 19.000 0.122 0.000 0.806 54 A HN 0.604 nan 8.150 nan 0.000 0.451 55 F N -2.939 116.963 119.950 -0.081 0.000 2.622 55 F HA 0.578 5.095 4.527 -0.016 0.000 0.288 55 F C 2.090 177.875 175.800 -0.026 0.000 1.120 55 F CA 0.324 58.324 58.000 -0.000 0.000 1.423 55 F CB -0.331 38.672 39.000 0.004 0.000 1.127 55 F HN 0.095 nan 8.300 nan 0.000 0.588 56 A N 1.784 124.422 122.820 -0.304 0.000 1.929 56 A HA 0.060 4.367 4.320 -0.021 0.000 0.216 56 A C 2.194 179.740 177.584 -0.063 0.000 1.176 56 A CA 1.272 53.221 52.037 -0.146 0.000 0.628 56 A CB -1.028 17.791 19.000 -0.302 0.000 0.816 56 A HN 0.497 nan 8.150 nan 0.000 0.444 57 L N -0.016 121.151 121.223 -0.092 0.000 2.017 57 L HA -0.097 4.231 4.340 -0.021 0.000 0.208 57 L C -0.363 176.519 176.870 0.020 0.000 1.073 57 L CA 1.533 56.340 54.840 -0.055 0.000 0.745 57 L CB -1.291 40.711 42.059 -0.095 0.000 0.894 57 L HN 0.288 nan 8.230 nan 0.000 0.432 58 P HA -0.144 nan 4.420 nan 0.000 0.221 58 P C 1.802 179.155 177.300 0.089 0.000 1.150 58 P CA 1.420 64.570 63.100 0.082 0.000 0.800 58 P CB 0.063 31.827 31.700 0.106 0.000 0.787 59 I N 0.396 121.025 120.570 0.098 0.000 2.142 59 I HA -0.249 3.909 4.170 -0.021 0.000 0.240 59 I C 2.618 178.785 176.117 0.082 0.000 1.078 59 I CA 1.616 62.968 61.300 0.088 0.000 1.343 59 I CB -0.950 37.107 38.000 0.096 0.000 1.046 59 I HN -0.081 nan 8.210 nan 0.000 0.405 60 A N 0.380 123.245 122.820 0.076 0.000 1.908 60 A HA -0.292 4.016 4.320 -0.021 0.000 0.218 60 A C 2.218 179.934 177.584 0.220 0.000 1.181 60 A CA 2.303 54.425 52.037 0.142 0.000 0.627 60 A CB -0.592 18.476 19.000 0.113 0.000 0.818 60 A HN 0.445 nan 8.150 nan 0.000 0.445 61 E N -0.124 120.146 120.200 0.117 0.000 2.072 61 E HA -0.145 4.192 4.350 -0.021 0.000 0.190 61 E C 2.169 178.818 176.600 0.081 0.000 0.982 61 E CA 1.447 57.896 56.400 0.081 0.000 0.803 61 E CB -0.271 29.466 29.700 0.063 0.000 0.755 61 E HN 0.565 nan 8.360 nan 0.000 0.453 62 R N -0.315 120.237 120.500 0.086 0.000 2.115 62 R HA 0.062 4.390 4.340 -0.021 0.000 0.226 62 R C 0.121 176.469 176.300 0.080 0.000 1.100 62 R CA 0.433 56.576 56.100 0.072 0.000 0.980 62 R CB -0.065 30.275 30.300 0.066 0.000 0.875 62 R HN 0.167 nan 8.270 nan 0.000 0.445 63 L N 2.123 123.414 121.223 0.113 0.000 2.260 63 L HA 0.360 4.688 4.340 -0.021 0.000 0.289 63 L C 0.062 177.042 176.870 0.184 0.000 1.057 63 L CA -0.802 54.106 54.840 0.115 0.000 0.811 63 L CB 1.472 43.581 42.059 0.082 0.000 1.184 63 L HN 0.141 nan 8.230 nan 0.000 0.429 64 A N 6.722 129.614 122.820 0.120 0.000 2.332 64 A HA 0.618 4.926 4.320 -0.021 0.000 0.258 64 A C -2.168 175.512 177.584 0.159 0.000 1.087 64 A CA -1.179 50.930 52.037 0.120 0.000 0.802 64 A CB -0.167 18.863 19.000 0.051 0.000 1.042 64 A HN 0.472 nan 8.150 nan 0.000 0.489 65 P HA 0.221 nan 4.420 nan 0.000 0.270 65 P C -0.399 176.940 177.300 0.065 0.000 1.223 65 P CA 0.038 63.217 63.100 0.132 0.000 0.785 65 P CB 1.059 32.836 31.700 0.127 0.000 0.923 66 S N 0.364 116.089 115.700 0.042 0.000 2.548 66 S HA 0.339 4.797 4.470 -0.021 0.000 0.276 66 S C -0.557 174.052 174.600 0.015 0.000 1.129 66 S CA -0.484 57.730 58.200 0.024 0.000 0.931 66 S CB 1.144 64.354 63.200 0.017 0.000 1.068 66 S HN 0.219 nan 8.310 nan 0.000 0.480 67 Q N 1.888 121.694 119.800 0.011 0.000 2.206 67 Q HA 0.293 4.620 4.340 -0.021 0.000 0.265 67 Q C -0.348 175.653 176.000 0.001 0.000 0.866 67 Q CA -0.077 55.729 55.803 0.005 0.000 1.073 67 Q CB 0.821 29.563 28.738 0.006 0.000 1.165 67 Q HN 0.730 nan 8.270 nan 0.000 0.465 68 E N 1.026 121.226 120.200 0.001 0.000 2.265 68 E HA 0.086 4.423 4.350 -0.021 0.000 0.272 68 E C -0.495 176.101 176.600 -0.007 0.000 1.067 68 E CA -0.366 56.033 56.400 -0.002 0.000 0.900 68 E CB 0.532 30.231 29.700 -0.001 0.000 1.017 68 E HN 0.111 nan 8.360 nan 0.000 0.431 69 R N 2.587 123.083 120.500 -0.008 0.000 2.570 69 R HA 0.111 4.439 4.340 -0.021 0.000 0.277 69 R C 1.007 177.298 176.300 -0.015 0.000 1.039 69 R CA 1.560 57.653 56.100 -0.012 0.000 1.065 69 R CB 0.401 30.695 30.300 -0.011 0.000 0.964 69 R HN 0.871 nan 8.270 nan 0.000 0.428 70 G N 2.998 111.786 108.800 -0.021 0.000 2.168 70 G HA2 -0.382 3.565 3.960 -0.021 0.000 0.263 70 G HA3 -0.382 3.565 3.960 -0.021 0.000 0.263 70 G C -0.045 174.841 174.900 -0.024 0.000 0.977 70 G CA 0.666 45.751 45.100 -0.025 0.000 0.659 70 G HN 0.726 nan 8.290 nan 0.000 0.533 71 R N -0.291 120.197 120.500 -0.020 0.000 2.679 71 R HA 0.484 4.811 4.340 -0.021 0.000 0.268 71 R C -0.175 176.113 176.300 -0.021 0.000 1.044 71 R CA -0.165 55.925 56.100 -0.016 0.000 1.105 71 R CB 0.590 30.883 30.300 -0.011 0.000 0.989 71 R HN -0.015 nan 8.270 nan 0.000 0.447 72 K N 2.544 122.935 120.400 -0.016 0.000 2.144 72 K HA 0.333 4.641 4.320 -0.021 0.000 0.270 72 K C -2.155 174.436 176.600 -0.014 0.000 1.005 72 K CA -2.680 53.596 56.287 -0.017 0.000 0.932 72 K CB 0.665 33.158 32.500 -0.012 0.000 1.021 72 K HN 0.566 nan 8.250 nan 0.000 0.462 73 P HA 0.227 nan 4.420 nan 0.000 0.271 73 P C -0.221 177.076 177.300 -0.004 0.000 1.218 73 P CA -0.163 62.929 63.100 -0.012 0.000 0.780 73 P CB 0.745 32.436 31.700 -0.015 0.000 0.901 74 R N 0.876 121.376 120.500 0.000 0.000 2.362 74 R HA 0.409 4.736 4.340 -0.021 0.000 0.227 74 R C 0.397 176.704 176.300 0.011 0.000 0.905 74 R CA 0.051 56.156 56.100 0.008 0.000 1.067 74 R CB 0.626 30.934 30.300 0.014 0.000 1.078 74 R HN 0.525 nan 8.270 nan 0.000 0.516 75 A N 1.063 123.887 122.820 0.008 0.000 2.449 75 A HA 0.594 4.901 4.320 -0.021 0.000 0.302 75 A C -1.758 175.828 177.584 0.002 0.000 1.048 75 A CA -0.620 51.424 52.037 0.012 0.000 0.708 75 A CB 1.573 20.588 19.000 0.025 0.000 1.274 75 A HN 0.101 nan 8.150 nan 0.000 0.410 76 L N 2.639 123.858 121.223 -0.007 0.000 2.381 76 L HA 0.747 5.075 4.340 -0.021 0.000 0.274 76 L C -1.414 175.431 176.870 -0.042 0.000 0.988 76 L CA -0.337 54.491 54.840 -0.019 0.000 0.824 76 L CB 2.051 44.095 42.059 -0.025 0.000 1.263 76 L HN 0.453 nan 8.230 nan 0.000 0.410 77 V N 6.247 126.135 119.914 -0.042 0.000 2.409 77 V HA 0.486 4.594 4.120 -0.021 0.000 0.291 77 V C -0.120 175.930 176.094 -0.074 0.000 1.020 77 V CA -0.553 61.690 62.300 -0.095 0.000 0.848 77 V CB 1.567 33.350 31.823 -0.066 0.000 0.990 77 V HN 0.610 nan 8.190 nan 0.000 0.430 78 L N 3.900 125.065 121.223 -0.097 0.000 2.309 78 L HA 0.718 5.045 4.340 -0.021 0.000 0.282 78 L C 0.184 177.015 176.870 -0.065 0.000 1.036 78 L CA 0.005 54.798 54.840 -0.079 0.000 0.806 78 L CB 1.940 43.950 42.059 -0.081 0.000 1.220 78 L HN 0.646 nan 8.230 nan 0.000 0.429 79 T N 2.196 116.719 114.554 -0.051 0.000 2.906 79 T HA 0.447 4.785 4.350 -0.021 0.000 0.295 79 T C -2.083 172.604 174.700 -0.023 0.000 1.075 79 T CA -1.564 60.528 62.100 -0.013 0.000 1.005 79 T CB 2.113 70.989 68.868 0.013 0.000 1.136 79 T HN 0.332 nan 8.240 nan 0.000 0.498 80 P HA 0.094 nan 4.420 nan 0.000 0.222 80 P C 0.470 177.856 177.300 0.143 0.000 1.153 80 P CA 0.723 63.902 63.100 0.131 0.000 0.798 80 P CB 0.000 31.801 31.700 0.169 0.000 0.796 81 T N -4.698 109.901 114.554 0.075 0.000 2.906 81 T HA 0.399 4.737 4.350 -0.021 0.000 0.295 81 T C 1.025 175.734 174.700 0.014 0.000 1.075 81 T CA -0.977 61.160 62.100 0.062 0.000 1.005 81 T CB 2.546 71.439 68.868 0.042 0.000 1.136 81 T HN -0.176 nan 8.240 nan 0.000 0.498 82 R N 0.606 121.100 120.500 -0.010 0.000 2.096 82 R HA -0.183 4.144 4.340 -0.021 0.000 0.240 82 R C 2.038 178.221 176.300 -0.195 0.000 1.139 82 R CA 2.255 58.273 56.100 -0.137 0.000 0.952 82 R CB -0.388 29.808 30.300 -0.175 0.000 0.854 82 R HN 0.935 nan 8.270 nan 0.000 0.436 83 E N 0.057 120.187 120.200 -0.117 0.000 2.058 83 E HA -0.226 4.112 4.350 -0.021 0.000 0.194 83 E C 2.002 178.560 176.600 -0.071 0.000 0.997 83 E CA 1.337 57.676 56.400 -0.101 0.000 0.801 83 E CB -0.087 29.579 29.700 -0.057 0.000 0.746 83 E HN 0.289 nan 8.360 nan 0.000 0.450 84 L N 0.575 121.778 121.223 -0.033 0.000 2.156 84 L HA 0.022 4.349 4.340 -0.021 0.000 0.208 84 L C 2.195 179.064 176.870 -0.001 0.000 1.095 84 L CA 1.837 56.673 54.840 -0.005 0.000 0.770 84 L CB -0.601 41.472 42.059 0.023 0.000 0.914 84 L HN 0.183 nan 8.230 nan 0.000 0.439 85 A N -0.422 122.392 122.820 -0.009 0.000 1.883 85 A HA -0.202 4.105 4.320 -0.021 0.000 0.217 85 A C 2.256 179.843 177.584 0.005 0.000 1.186 85 A CA 2.132 54.182 52.037 0.021 0.000 0.624 85 A CB -0.889 18.153 19.000 0.070 0.000 0.822 85 A HN 0.473 nan 8.150 nan 0.000 0.444 86 L N -0.982 120.197 121.223 -0.074 0.000 2.056 86 L HA -0.227 4.101 4.340 -0.021 0.000 0.207 86 L C 2.920 179.768 176.870 -0.037 0.000 1.078 86 L CA 1.770 56.566 54.840 -0.072 0.000 0.749 86 L CB -0.484 41.478 42.059 -0.161 0.000 0.901 86 L HN 0.607 nan 8.230 nan 0.000 0.433 87 Q N -0.007 119.770 119.800 -0.039 0.000 2.050 87 Q HA -0.184 4.143 4.340 -0.021 0.000 0.202 87 Q C 2.263 178.250 176.000 -0.022 0.000 0.980 87 Q CA 1.922 57.706 55.803 -0.032 0.000 0.840 87 Q CB 0.055 28.774 28.738 -0.030 0.000 0.898 87 Q HN 0.338 nan 8.270 nan 0.000 0.424 88 V N 1.121 121.038 119.914 0.006 0.000 2.358 88 V HA -0.248 3.860 4.120 -0.021 0.000 0.246 88 V C 2.424 178.531 176.094 0.021 0.000 1.047 88 V CA 1.697 64.015 62.300 0.029 0.000 1.035 88 V CB -1.047 30.854 31.823 0.129 0.000 0.658 88 V HN 0.517 nan 8.190 nan 0.000 0.452 89 A N 0.829 123.666 122.820 0.029 0.000 1.908 89 A HA -0.243 4.065 4.320 -0.021 0.000 0.218 89 A C 2.577 180.159 177.584 -0.004 0.000 1.181 89 A CA 2.504 54.555 52.037 0.023 0.000 0.627 89 A CB -0.831 18.194 19.000 0.041 0.000 0.818 89 A HN 0.694 nan 8.150 nan 0.000 0.445 90 S N -0.524 115.167 115.700 -0.013 0.000 2.383 90 S HA -0.159 4.299 4.470 -0.021 0.000 0.227 90 S C 1.690 176.263 174.600 -0.044 0.000 1.026 90 S CA 1.357 59.541 58.200 -0.026 0.000 0.981 90 S CB -0.367 62.817 63.200 -0.027 0.000 0.818 90 S HN 0.532 nan 8.310 nan 0.000 0.472 91 E N 1.170 121.335 120.200 -0.059 0.000 2.072 91 E HA -0.020 4.317 4.350 -0.021 0.000 0.191 91 E C 2.082 178.624 176.600 -0.097 0.000 0.985 91 E CA 0.888 57.234 56.400 -0.091 0.000 0.801 91 E CB -0.604 29.019 29.700 -0.128 0.000 0.750 91 E HN 0.512 nan 8.360 nan 0.000 0.452 92 L N 1.221 122.397 121.223 -0.078 0.000 2.046 92 L HA -0.120 4.208 4.340 -0.021 0.000 0.208 92 L C 2.174 179.003 176.870 -0.069 0.000 1.077 92 L CA 1.837 56.635 54.840 -0.070 0.000 0.747 92 L CB -0.919 41.127 42.059 -0.022 0.000 0.896 92 L HN 0.020 nan 8.230 nan 0.000 0.432 93 T N -0.080 114.440 114.554 -0.055 0.000 2.759 93 T HA -0.185 4.152 4.350 -0.021 0.000 0.269 93 T C 1.862 176.529 174.700 -0.054 0.000 1.042 93 T CA 1.417 63.484 62.100 -0.056 0.000 1.140 93 T CB -0.482 68.364 68.868 -0.037 0.000 0.864 93 T HN 0.550 nan 8.240 nan 0.000 0.455 94 A N 1.030 123.817 122.820 -0.055 0.000 1.969 94 A HA 0.020 4.328 4.320 -0.021 0.000 0.218 94 A C 2.437 179.988 177.584 -0.055 0.000 1.169 94 A CA 1.498 53.504 52.037 -0.052 0.000 0.635 94 A CB -0.528 18.437 19.000 -0.058 0.000 0.810 94 A HN 0.518 nan 8.150 nan 0.000 0.445 95 V N -5.038 114.833 119.914 -0.072 0.000 3.650 95 V HA 0.644 4.752 4.120 -0.021 0.000 0.271 95 V C 0.918 177.004 176.094 -0.014 0.000 1.281 95 V CA 0.572 62.830 62.300 -0.070 0.000 1.120 95 V CB -0.247 31.502 31.823 -0.124 0.000 0.856 95 V HN 0.653 nan 8.190 nan 0.000 0.443 96 A N 1.572 124.370 122.820 -0.036 0.000 3.204 96 A HA 0.663 4.971 4.320 -0.021 0.000 0.327 96 A C -1.223 176.279 177.584 -0.136 0.000 0.998 96 A CA -0.943 51.038 52.037 -0.093 0.000 0.891 96 A CB 0.355 19.201 19.000 -0.257 0.000 1.061 96 A HN 0.335 nan 8.150 nan 0.000 0.478 97 P HA -0.207 nan 4.420 nan 0.000 0.222 97 P C 0.884 178.208 177.300 0.039 0.000 1.147 97 P CA 1.303 64.424 63.100 0.035 0.000 0.790 97 P CB -0.233 31.509 31.700 0.071 0.000 0.780 98 H N -1.461 117.604 119.070 -0.009 0.000 2.556 98 H HA 0.217 4.760 4.556 -0.021 0.000 0.268 98 H C 0.554 175.880 175.328 -0.004 0.000 0.996 98 H CA -0.007 56.038 56.048 -0.006 0.000 1.157 98 H CB -0.671 29.088 29.762 -0.004 0.000 1.355 98 H HN 0.152 nan 8.280 nan 0.000 0.597 99 L N 1.127 122.118 121.223 -0.387 0.000 2.342 99 L HA 0.371 4.698 4.340 -0.021 0.000 0.271 99 L C 0.105 176.892 176.870 -0.138 0.000 1.008 99 L CA -1.044 53.632 54.840 -0.274 0.000 0.818 99 L CB 2.672 44.518 42.059 -0.356 0.000 1.296 99 L HN -0.053 nan 8.230 nan 0.000 0.427 100 K N 1.907 122.256 120.400 -0.085 0.000 2.253 100 K HA 0.506 4.813 4.320 -0.021 0.000 0.277 100 K C -1.279 175.291 176.600 -0.050 0.000 1.053 100 K CA -0.456 55.798 56.287 -0.055 0.000 0.892 100 K CB 1.211 33.689 32.500 -0.037 0.000 1.102 100 K HN 0.354 nan 8.250 nan 0.000 0.469 101 V N 4.974 124.863 119.914 -0.041 0.000 2.398 101 V HA 0.334 4.442 4.120 -0.021 0.000 0.286 101 V C -0.458 175.629 176.094 -0.010 0.000 1.026 101 V CA -0.919 61.366 62.300 -0.025 0.000 0.868 101 V CB 1.593 33.402 31.823 -0.022 0.000 0.982 101 V HN 0.493 nan 8.190 nan 0.000 0.443 102 V N 3.927 123.838 119.914 -0.005 0.000 2.448 102 V HA 0.729 4.837 4.120 -0.021 0.000 0.295 102 V C 0.410 176.522 176.094 0.031 0.000 1.025 102 V CA -0.611 61.689 62.300 0.001 0.000 0.859 102 V CB 1.751 33.555 31.823 -0.031 0.000 0.988 102 V HN 0.991 nan 8.190 nan 0.000 0.431 103 A N 4.882 127.747 122.820 0.075 0.000 2.301 103 A HA 0.785 5.093 4.320 -0.021 0.000 0.298 103 A C -0.555 177.091 177.584 0.103 0.000 1.185 103 A CA -0.362 51.772 52.037 0.161 0.000 0.830 103 A CB 0.936 20.112 19.000 0.293 0.000 1.112 103 A HN 0.687 nan 8.150 nan 0.000 0.508 104 V N 3.530 123.517 119.914 0.122 0.000 2.588 104 V HA 0.717 4.825 4.120 -0.021 0.000 0.304 104 V C -0.945 175.212 176.094 0.105 0.000 1.042 104 V CA -0.263 62.037 62.300 0.000 0.000 0.877 104 V CB 1.001 32.883 31.823 0.099 0.000 0.996 104 V HN 0.999 nan 8.190 nan 0.000 0.425 105 Y N 1.969 122.306 120.300 0.062 0.000 2.702 105 Y HA 0.817 5.359 4.550 -0.013 0.000 0.336 105 Y C 0.113 176.012 175.900 -0.002 0.000 1.203 105 Y CA -0.680 57.428 58.100 0.015 0.000 1.072 105 Y CB 0.868 39.333 38.460 0.010 0.000 1.327 105 Y HN 0.731 nan 8.280 nan 0.000 0.456 106 G N -0.264 108.649 108.800 0.188 0.000 2.543 106 G HA2 0.462 4.410 3.960 -0.021 0.000 0.267 106 G HA3 0.462 4.410 3.960 -0.021 0.000 0.267 106 G C 0.771 175.747 174.900 0.128 0.000 1.406 106 G CA -0.689 44.451 45.100 0.066 0.000 1.048 106 G HN 2.055 nan 8.290 nan 0.000 0.548 107 G N -2.291 106.528 108.800 0.032 0.000 2.160 107 G HA2 0.040 3.988 3.960 -0.021 0.000 0.251 107 G HA3 0.040 3.988 3.960 -0.021 0.000 0.251 107 G C 0.319 175.236 174.900 0.029 0.000 1.008 107 G CA 1.384 46.504 45.100 0.033 0.000 0.724 107 G HN 1.536 nan 8.290 nan 0.000 0.514 108 T N -2.033 112.506 114.554 -0.025 0.000 2.739 108 T HA 0.673 5.011 4.350 -0.021 0.000 0.303 108 T C 0.823 175.430 174.700 -0.155 0.000 1.389 108 T CA 0.809 62.884 62.100 -0.043 0.000 1.001 108 T CB 1.004 69.891 68.868 0.030 0.000 1.436 108 T HN 1.435 nan 8.240 nan 0.000 0.500 109 G N 0.192 108.921 108.800 -0.118 0.000 2.684 109 G HA2 0.363 4.311 3.960 -0.021 0.000 0.255 109 G HA3 0.363 4.311 3.960 -0.021 0.000 0.255 109 G C -0.075 174.753 174.900 -0.121 0.000 1.219 109 G CA 0.063 45.072 45.100 -0.151 0.000 0.901 109 G HN 0.719 nan 8.290 nan 0.000 0.548 110 Y N 0.301 120.616 120.300 0.025 0.000 2.448 110 Y HA 0.107 4.645 4.550 -0.020 0.000 0.289 110 Y C 2.787 178.762 175.900 0.125 0.000 1.114 110 Y CA 0.810 58.965 58.100 0.091 0.000 1.235 110 Y CB -0.258 38.246 38.460 0.074 0.000 1.045 110 Y HN 0.544 nan 8.280 nan 0.000 0.554 111 G N 0.410 109.345 108.800 0.226 0.000 2.421 111 G HA2 -0.205 3.743 3.960 -0.021 0.000 0.216 111 G HA3 -0.205 3.743 3.960 -0.021 0.000 0.216 111 G C 1.825 176.762 174.900 0.061 0.000 1.171 111 G CA 0.792 45.968 45.100 0.126 0.000 0.775 111 G HN 0.151 nan 8.290 nan 0.000 0.543 112 K N 0.389 120.813 120.400 0.040 0.000 2.025 112 K HA -0.054 4.253 4.320 -0.021 0.000 0.207 112 K C 2.648 179.227 176.600 -0.036 0.000 1.049 112 K CA 1.176 57.462 56.287 -0.000 0.000 0.933 112 K CB -0.473 32.025 32.500 -0.004 0.000 0.714 112 K HN 0.417 nan 8.250 nan 0.000 0.438 113 Q N 0.723 120.498 119.800 -0.041 0.000 2.119 113 Q HA -0.110 4.218 4.340 -0.021 0.000 0.201 113 Q C 2.173 178.022 176.000 -0.252 0.000 0.972 113 Q CA 1.240 56.971 55.803 -0.120 0.000 0.847 113 Q CB -0.047 28.648 28.738 -0.072 0.000 0.903 113 Q HN 0.258 nan 8.270 nan 0.000 0.433 114 K N 1.251 121.515 120.400 -0.227 0.000 2.057 114 K HA -0.232 4.075 4.320 -0.021 0.000 0.207 114 K C 1.871 178.354 176.600 -0.195 0.000 1.049 114 K CA 1.427 57.513 56.287 -0.335 0.000 0.931 114 K CB 0.025 32.465 32.500 -0.100 0.000 0.714 114 K HN 0.145 nan 8.250 nan 0.000 0.440 115 E N -0.196 119.941 120.200 -0.105 0.000 2.077 115 E HA -0.202 4.136 4.350 -0.021 0.000 0.193 115 E C 1.855 178.405 176.600 -0.083 0.000 0.989 115 E CA 1.084 57.440 56.400 -0.072 0.000 0.800 115 E CB -0.121 29.556 29.700 -0.039 0.000 0.746 115 E HN 0.474 nan 8.360 nan 0.000 0.452 116 A N 0.959 123.723 122.820 -0.094 0.000 1.877 116 A HA -0.172 4.136 4.320 -0.021 0.000 0.216 116 A C 2.189 179.711 177.584 -0.103 0.000 1.186 116 A CA 1.118 53.104 52.037 -0.084 0.000 0.620 116 A CB -0.691 18.263 19.000 -0.078 0.000 0.822 116 A HN 0.254 nan 8.150 nan 0.000 0.443 117 L N -0.689 120.438 121.223 -0.160 0.000 2.046 117 L HA -0.175 4.153 4.340 -0.021 0.000 0.208 117 L C 2.494 179.293 176.870 -0.119 0.000 1.077 117 L CA 1.090 55.833 54.840 -0.162 0.000 0.747 117 L CB -0.489 41.407 42.059 -0.271 0.000 0.896 117 L HN 0.374 nan 8.230 nan 0.000 0.432 118 L N -0.883 120.269 121.223 -0.119 0.000 2.201 118 L HA -0.139 4.188 4.340 -0.021 0.000 0.212 118 L C 2.684 179.519 176.870 -0.058 0.000 1.105 118 L CA 0.813 55.605 54.840 -0.082 0.000 0.775 118 L CB -0.437 41.578 42.059 -0.075 0.000 0.913 118 L HN 0.207 nan 8.230 nan 0.000 0.440 119 R N 0.226 120.692 120.500 -0.057 0.000 2.148 119 R HA 0.060 4.388 4.340 -0.021 0.000 0.227 119 R C 0.583 176.861 176.300 -0.037 0.000 1.103 119 R CA 0.661 56.736 56.100 -0.041 0.000 0.983 119 R CB -0.074 30.204 30.300 -0.037 0.000 0.874 119 R HN 0.419 nan 8.270 nan 0.000 0.451 120 G N -0.650 108.123 108.800 -0.044 0.000 2.697 120 G HA2 0.263 4.211 3.960 -0.021 0.000 0.684 120 G HA3 0.263 4.211 3.960 -0.021 0.000 0.684 120 G C -1.528 173.349 174.900 -0.038 0.000 1.274 120 G CA -0.554 44.524 45.100 -0.037 0.000 0.806 120 G HN 0.363 nan 8.290 nan 0.000 0.644 121 A N 0.762 123.561 122.820 -0.035 0.000 2.594 121 A HA 0.835 5.143 4.320 -0.021 0.000 0.295 121 A C 0.259 177.827 177.584 -0.028 0.000 1.071 121 A CA 0.216 52.233 52.037 -0.034 0.000 0.685 121 A CB 1.443 20.419 19.000 -0.040 0.000 1.285 121 A HN 0.532 nan 8.150 nan 0.000 0.405 122 D N 0.325 120.707 120.400 -0.030 0.000 2.324 122 D HA 0.337 4.964 4.640 -0.021 0.000 0.212 122 D C 0.723 177.010 176.300 -0.022 0.000 0.984 122 D CA 1.623 55.607 54.000 -0.027 0.000 0.885 122 D CB 0.622 41.397 40.800 -0.041 0.000 0.996 122 D HN 0.772 nan 8.370 nan 0.000 0.505 123 A N 0.655 123.461 122.820 -0.024 0.000 2.449 123 A HA 0.572 4.880 4.320 -0.021 0.000 0.302 123 A C -0.967 176.613 177.584 -0.007 0.000 1.048 123 A CA -0.513 51.517 52.037 -0.011 0.000 0.708 123 A CB 2.123 21.119 19.000 -0.007 0.000 1.274 123 A HN -0.089 nan 8.150 nan 0.000 0.410 124 V N 2.121 122.035 119.914 -0.000 0.000 2.495 124 V HA 0.519 4.627 4.120 -0.021 0.000 0.298 124 V C -0.559 175.546 176.094 0.018 0.000 1.031 124 V CA -0.506 61.797 62.300 0.005 0.000 0.871 124 V CB 1.715 33.537 31.823 -0.002 0.000 0.988 124 V HN 0.677 nan 8.190 nan 0.000 0.432 125 V N 4.169 124.105 119.914 0.037 0.000 2.378 125 V HA 0.881 4.989 4.120 -0.021 0.000 0.288 125 V C 0.188 176.321 176.094 0.064 0.000 1.016 125 V CA -0.288 62.040 62.300 0.047 0.000 0.840 125 V CB 1.282 33.144 31.823 0.066 0.000 0.994 125 V HN 1.018 nan 8.190 nan 0.000 0.431 126 A N 3.270 126.111 122.820 0.035 0.000 2.475 126 A HA 0.892 5.200 4.320 -0.021 0.000 0.301 126 A C 0.011 177.584 177.584 -0.018 0.000 1.059 126 A CA -0.489 51.571 52.037 0.038 0.000 0.710 126 A CB 1.842 20.857 19.000 0.025 0.000 1.288 126 A HN 0.836 nan 8.150 nan 0.000 0.408 127 T N -0.268 114.274 114.554 -0.019 0.000 2.904 127 T HA 0.495 4.833 4.350 -0.021 0.000 0.290 127 T C -2.133 172.398 174.700 -0.281 0.000 1.018 127 T CA -1.346 60.654 62.100 -0.166 0.000 1.075 127 T CB 1.048 69.857 68.868 -0.099 0.000 0.986 127 T HN 0.239 nan 8.240 nan 0.000 0.523 128 P HA 0.100 nan 4.420 nan 0.000 0.220 128 P C 1.809 178.950 177.300 -0.265 0.000 1.152 128 P CA 0.785 63.618 63.100 -0.445 0.000 0.812 128 P CB -0.274 31.062 31.700 -0.606 0.000 0.792 129 G N 0.417 109.055 108.800 -0.269 0.000 2.414 129 G HA2 -0.262 3.686 3.960 -0.021 0.000 0.215 129 G HA3 -0.262 3.686 3.960 -0.021 0.000 0.215 129 G C 1.846 176.721 174.900 -0.042 0.000 1.188 129 G CA 0.785 45.885 45.100 -0.001 0.000 0.783 129 G HN 0.169 nan 8.290 nan 0.000 0.537 130 R N 1.052 121.509 120.500 -0.071 0.000 2.092 130 R HA 0.167 4.495 4.340 -0.021 0.000 0.231 130 R C 2.706 178.938 176.300 -0.114 0.000 1.119 130 R CA 1.758 57.783 56.100 -0.124 0.000 0.970 130 R CB -0.785 29.458 30.300 -0.096 0.000 0.864 130 R HN 0.235 nan 8.270 nan 0.000 0.440 131 A N 0.641 123.445 122.820 -0.025 0.000 1.908 131 A HA -0.135 4.172 4.320 -0.021 0.000 0.218 131 A C 2.046 179.649 177.584 0.032 0.000 1.181 131 A CA 1.576 53.642 52.037 0.048 0.000 0.627 131 A CB -0.751 18.254 19.000 0.009 0.000 0.818 131 A HN 0.383 nan 8.150 nan 0.000 0.445 132 L N -0.046 121.169 121.223 -0.013 0.000 2.141 132 L HA -0.124 4.204 4.340 -0.021 0.000 0.209 132 L C 1.925 178.789 176.870 -0.010 0.000 1.094 132 L CA 2.391 57.230 54.840 -0.001 0.000 0.763 132 L CB -0.595 41.464 42.059 0.001 0.000 0.908 132 L HN 0.434 nan 8.230 nan 0.000 0.437 133 D N -1.094 119.272 120.400 -0.057 0.000 2.087 133 D HA -0.270 4.357 4.640 -0.021 0.000 0.192 133 D C 2.099 178.345 176.300 -0.091 0.000 0.993 133 D CA 1.745 55.678 54.000 -0.111 0.000 0.828 133 D CB -0.151 40.551 40.800 -0.163 0.000 0.968 133 D HN 0.408 nan 8.370 nan 0.000 0.448 134 Y N 0.425 120.722 120.300 -0.005 0.000 2.224 134 Y HA -0.108 4.429 4.550 -0.022 0.000 0.289 134 Y C 2.242 178.124 175.900 -0.030 0.000 1.146 134 Y CA 0.456 58.539 58.100 -0.028 0.000 1.182 134 Y CB -0.871 37.578 38.460 -0.018 0.000 0.983 134 Y HN 0.033 nan 8.280 nan 0.000 0.524 135 L N 0.513 121.812 121.223 0.127 0.000 1.994 135 L HA -0.196 4.132 4.340 -0.021 0.000 0.208 135 L C 2.242 179.136 176.870 0.041 0.000 1.071 135 L CA 1.855 56.734 54.840 0.065 0.000 0.745 135 L CB -0.453 41.630 42.059 0.040 0.000 0.892 135 L HN 0.033 nan 8.230 nan 0.000 0.431 136 R N -1.075 119.441 120.500 0.026 0.000 2.189 136 R HA -0.067 4.261 4.340 -0.021 0.000 0.218 136 R C 2.092 178.393 176.300 0.002 0.000 1.074 136 R CA 1.017 57.123 56.100 0.009 0.000 0.991 136 R CB -0.195 30.105 30.300 -0.000 0.000 0.883 136 R HN 0.579 nan 8.270 nan 0.000 0.457 137 Q N -0.617 119.187 119.800 0.008 0.000 2.435 137 Q HA 0.045 4.373 4.340 -0.021 0.000 0.207 137 Q C 0.941 176.947 176.000 0.010 0.000 0.956 137 Q CA 0.698 56.500 55.803 -0.002 0.000 0.917 137 Q CB 0.602 29.343 28.738 0.006 0.000 0.997 137 Q HN 0.545 nan 8.270 nan 0.000 0.497 138 G N -0.111 108.702 108.800 0.022 0.000 2.159 138 G HA2 -0.269 3.678 3.960 -0.021 0.000 0.256 138 G HA3 -0.269 3.678 3.960 -0.021 0.000 0.256 138 G C 0.765 175.668 174.900 0.005 0.000 0.977 138 G CA 0.368 45.474 45.100 0.011 0.000 0.652 138 G HN 0.277 nan 8.290 nan 0.000 0.531 139 V N -0.353 119.572 119.914 0.020 0.000 2.446 139 V HA 0.272 4.380 4.120 -0.021 0.000 0.244 139 V C 1.341 177.398 176.094 -0.060 0.000 1.039 139 V CA 1.638 63.918 62.300 -0.033 0.000 1.045 139 V CB 0.016 31.811 31.823 -0.045 0.000 0.681 139 V HN 0.444 nan 8.190 nan 0.000 0.459 140 L N 1.527 122.749 121.223 -0.001 0.000 2.272 140 L HA 0.521 4.848 4.340 -0.021 0.000 0.289 140 L C -0.777 176.096 176.870 0.006 0.000 1.032 140 L CA 0.019 54.856 54.840 -0.005 0.000 0.810 140 L CB 1.018 43.111 42.059 0.058 0.000 1.205 140 L HN 0.082 nan 8.230 nan 0.000 0.422 141 D N 4.809 125.204 120.400 -0.009 0.000 2.408 141 D HA 0.269 4.897 4.640 -0.021 0.000 0.243 141 D C 0.045 176.343 176.300 -0.003 0.000 1.075 141 D CA -0.230 53.769 54.000 -0.003 0.000 0.832 141 D CB 1.405 42.200 40.800 -0.009 0.000 1.162 141 D HN 0.664 nan 8.370 nan 0.000 0.515 142 L N 2.802 124.026 121.223 0.002 0.000 2.769 142 L HA 0.055 4.383 4.340 -0.021 0.000 0.240 142 L C 1.978 178.850 176.870 0.004 0.000 1.163 142 L CA -0.050 54.791 54.840 0.001 0.000 0.962 142 L CB 0.199 42.259 42.059 0.001 0.000 1.258 142 L HN 0.330 nan 8.230 nan 0.000 0.513 143 S N -0.557 115.146 115.700 0.005 0.000 2.515 143 S HA -0.022 4.435 4.470 -0.021 0.000 0.231 143 S C 1.697 176.301 174.600 0.007 0.000 0.987 143 S CA 0.321 58.526 58.200 0.007 0.000 0.936 143 S CB -0.056 63.148 63.200 0.007 0.000 0.766 143 S HN 0.355 nan 8.310 nan 0.000 0.528 144 R N 0.919 121.422 120.500 0.005 0.000 2.432 144 R HA 0.375 4.703 4.340 -0.021 0.000 0.260 144 R C -0.330 175.975 176.300 0.008 0.000 0.935 144 R CA -0.127 55.977 56.100 0.007 0.000 1.080 144 R CB -0.181 30.121 30.300 0.004 0.000 1.155 144 R HN 0.318 nan 8.270 nan 0.000 0.531 145 V N 3.465 123.383 119.914 0.007 0.000 2.540 145 V HA -0.070 4.038 4.120 -0.021 0.000 0.297 145 V C 1.593 177.695 176.094 0.012 0.000 1.024 145 V CA 0.695 63.000 62.300 0.007 0.000 1.105 145 V CB 0.743 32.567 31.823 0.001 0.000 0.938 145 V HN 0.415 nan 8.190 nan 0.000 0.482 146 E N 3.935 124.145 120.200 0.016 0.000 2.539 146 E HA 0.257 4.595 4.350 -0.021 0.000 0.215 146 E C 0.021 176.636 176.600 0.026 0.000 0.965 146 E CA -0.018 56.395 56.400 0.022 0.000 1.019 146 E CB 1.494 31.209 29.700 0.024 0.000 1.059 146 E HN 0.425 nan 8.360 nan 0.000 0.496 147 V N 0.979 120.907 119.914 0.024 0.000 2.668 147 V HA 0.728 4.836 4.120 -0.021 0.000 0.304 147 V C -1.579 174.521 176.094 0.010 0.000 1.071 147 V CA -0.380 61.937 62.300 0.028 0.000 0.894 147 V CB 1.531 33.383 31.823 0.048 0.000 1.008 147 V HN 0.325 nan 8.190 nan 0.000 0.425 148 A N 5.933 128.751 122.820 -0.004 0.000 2.342 148 A HA 0.927 5.234 4.320 -0.021 0.000 0.323 148 A C -1.190 176.363 177.584 -0.053 0.000 1.125 148 A CA -0.574 51.443 52.037 -0.033 0.000 0.785 148 A CB 1.964 20.939 19.000 -0.041 0.000 1.221 148 A HN 1.153 nan 8.150 nan 0.000 0.463 149 V N 3.304 123.154 119.914 -0.106 0.000 2.588 149 V HA 0.382 4.489 4.120 -0.021 0.000 0.304 149 V C -1.013 174.973 176.094 -0.181 0.000 1.042 149 V CA -0.627 61.563 62.300 -0.184 0.000 0.877 149 V CB 1.662 33.213 31.823 -0.453 0.000 0.996 149 V HN 0.707 nan 8.190 nan 0.000 0.425 150 L N 3.754 124.911 121.223 -0.111 0.000 2.283 150 L HA 0.491 4.819 4.340 -0.021 0.000 0.281 150 L C -0.215 176.648 176.870 -0.011 0.000 1.033 150 L CA -0.102 54.702 54.840 -0.060 0.000 0.848 150 L CB 0.620 42.660 42.059 -0.031 0.000 1.226 150 L HN 0.640 nan 8.230 nan 0.000 0.429 151 D N 4.054 124.417 120.400 -0.062 0.000 2.280 151 D HA 0.197 4.825 4.640 -0.021 0.000 0.243 151 D C 0.126 176.478 176.300 0.086 0.000 1.129 151 D CA 0.160 54.162 54.000 0.003 0.000 0.848 151 D CB 0.829 41.579 40.800 -0.083 0.000 1.107 151 D HN 0.525 nan 8.370 nan 0.000 0.471 152 E N 1.884 122.172 120.200 0.147 0.000 2.260 152 E HA -0.235 4.102 4.350 -0.021 0.000 0.204 152 E C 0.395 177.089 176.600 0.157 0.000 1.319 152 E CA 0.410 56.896 56.400 0.143 0.000 0.679 152 E CB -1.388 28.383 29.700 0.118 0.000 1.158 152 E HN 0.524 nan 8.360 nan 0.000 0.376 153 A N 1.714 124.638 122.820 0.172 0.000 1.902 153 A HA -0.258 4.049 4.320 -0.021 0.000 0.217 153 A C 1.893 179.666 177.584 0.315 0.000 1.181 153 A CA 2.037 54.224 52.037 0.250 0.000 0.623 153 A CB -0.214 18.893 19.000 0.178 0.000 0.818 153 A HN 0.574 nan 8.150 nan 0.000 0.443 154 D N 0.143 120.675 120.400 0.221 0.000 2.117 154 D HA -0.193 4.435 4.640 -0.021 0.000 0.197 154 D C 1.436 177.818 176.300 0.136 0.000 0.987 154 D CA 1.446 55.558 54.000 0.187 0.000 0.829 154 D CB -0.645 40.235 40.800 0.133 0.000 0.961 154 D HN 0.456 nan 8.370 nan 0.000 0.460 155 E N 0.161 120.437 120.200 0.127 0.000 2.106 155 E HA -0.072 4.266 4.350 -0.021 0.000 0.192 155 E C 2.330 179.003 176.600 0.121 0.000 0.984 155 E CA 0.607 57.068 56.400 0.102 0.000 0.806 155 E CB -0.329 29.432 29.700 0.101 0.000 0.750 155 E HN 0.468 nan 8.360 nan 0.000 0.458 156 M N 0.142 119.851 119.600 0.182 0.000 2.159 156 M HA -0.150 4.317 4.480 -0.021 0.000 0.263 156 M C 2.376 178.715 176.300 0.064 0.000 1.063 156 M CA 0.874 56.330 55.300 0.259 0.000 1.110 156 M CB -0.302 32.460 32.600 0.270 0.000 1.374 156 M HN 0.081 nan 8.290 nan 0.000 0.411 157 L N 0.157 121.344 121.223 -0.059 0.000 1.994 157 L HA -0.132 4.196 4.340 -0.021 0.000 0.208 157 L C 2.427 179.179 176.870 -0.197 0.000 1.071 157 L CA 1.942 56.597 54.840 -0.309 0.000 0.745 157 L CB -0.810 41.160 42.059 -0.148 0.000 0.892 157 L HN 0.128 nan 8.230 nan 0.000 0.431 158 S N -0.683 114.967 115.700 -0.083 0.000 2.383 158 S HA -0.190 4.267 4.470 -0.021 0.000 0.229 158 S C 1.776 176.294 174.600 -0.137 0.000 1.030 158 S CA 1.912 60.063 58.200 -0.081 0.000 1.002 158 S CB -0.375 62.809 63.200 -0.027 0.000 0.829 158 S HN 0.473 nan 8.310 nan 0.000 0.467 159 M N 0.374 119.874 119.600 -0.167 0.000 2.618 159 M HA 0.144 4.611 4.480 -0.021 0.000 0.240 159 M C 1.285 177.253 176.300 -0.554 0.000 1.123 159 M CA 0.376 55.477 55.300 -0.332 0.000 1.060 159 M CB -0.003 32.397 32.600 -0.334 0.000 1.535 159 M HN 0.452 nan 8.290 nan 0.000 0.507 160 G N 0.483 109.044 108.800 -0.398 0.000 2.198 160 G HA2 -0.259 3.689 3.960 -0.021 0.000 0.257 160 G HA3 -0.259 3.689 3.960 -0.021 0.000 0.257 160 G C 0.039 174.729 174.900 -0.350 0.000 1.042 160 G CA -0.308 44.572 45.100 -0.367 0.000 0.791 160 G HN 0.461 nan 8.290 nan 0.000 0.502 161 F N 1.091 120.928 119.950 -0.189 0.000 2.645 161 F HA 0.191 4.704 4.527 -0.023 0.000 0.300 161 F C 2.248 177.942 175.800 -0.178 0.000 1.115 161 F CA 0.064 57.982 58.000 -0.135 0.000 1.355 161 F CB 0.185 39.142 39.000 -0.071 0.000 1.026 161 F HN 0.432 nan 8.300 nan 0.000 0.536 162 E N 0.520 120.586 120.200 -0.223 0.000 2.058 162 E HA -0.256 4.082 4.350 -0.021 0.000 0.194 162 E C 1.329 177.976 176.600 0.078 0.000 0.997 162 E CA 1.730 57.933 56.400 -0.327 0.000 0.801 162 E CB -0.604 28.643 29.700 -0.755 0.000 0.746 162 E HN 0.493 nan 8.360 nan 0.000 0.450 163 E N 0.776 121.004 120.200 0.046 0.000 2.106 163 E HA -0.152 4.186 4.350 -0.021 0.000 0.192 163 E C 2.034 178.697 176.600 0.104 0.000 0.984 163 E CA 1.157 57.613 56.400 0.094 0.000 0.806 163 E CB -0.004 29.729 29.700 0.056 0.000 0.750 163 E HN 0.318 nan 8.360 nan 0.000 0.458 164 E N 0.400 120.666 120.200 0.109 0.000 2.047 164 E HA -0.138 4.200 4.350 -0.021 0.000 0.191 164 E C 2.154 178.787 176.600 0.055 0.000 0.987 164 E CA 0.775 57.224 56.400 0.082 0.000 0.799 164 E CB -0.182 29.579 29.700 0.101 0.000 0.752 164 E HN 0.005 nan 8.360 nan 0.000 0.449 165 V N 1.409 121.384 119.914 0.102 0.000 2.287 165 V HA -0.281 3.827 4.120 -0.021 0.000 0.248 165 V C 2.028 178.133 176.094 0.018 0.000 1.053 165 V CA 2.036 64.390 62.300 0.089 0.000 1.027 165 V CB -0.470 31.511 31.823 0.263 0.000 0.646 165 V HN 0.284 nan 8.190 nan 0.000 0.447 166 E N 0.162 120.422 120.200 0.100 0.000 2.110 166 E HA -0.185 4.153 4.350 -0.021 0.000 0.193 166 E C 2.334 178.921 176.600 -0.023 0.000 0.988 166 E CA 1.261 57.660 56.400 -0.000 0.000 0.804 166 E CB -0.311 29.517 29.700 0.214 0.000 0.745 166 E HN 0.606 nan 8.360 nan 0.000 0.458 167 A N 1.255 124.095 122.820 0.033 0.000 1.902 167 A HA -0.153 4.155 4.320 -0.021 0.000 0.217 167 A C 2.203 179.783 177.584 -0.007 0.000 1.181 167 A CA 1.033 53.088 52.037 0.030 0.000 0.623 167 A CB -0.568 18.455 19.000 0.038 0.000 0.818 167 A HN 0.109 nan 8.150 nan 0.000 0.443 168 L N -0.740 120.464 121.223 -0.033 0.000 2.027 168 L HA -0.147 4.180 4.340 -0.021 0.000 0.206 168 L C 2.560 179.380 176.870 -0.083 0.000 1.074 168 L CA 1.034 55.846 54.840 -0.046 0.000 0.745 168 L CB -0.512 41.517 42.059 -0.050 0.000 0.898 168 L HN 0.356 nan 8.230 nan 0.000 0.433 169 L N -1.023 120.092 121.223 -0.181 0.000 2.083 169 L HA -0.210 4.118 4.340 -0.021 0.000 0.209 169 L C 2.644 179.440 176.870 -0.124 0.000 1.083 169 L CA 1.064 55.743 54.840 -0.268 0.000 0.752 169 L CB -0.499 41.134 42.059 -0.710 0.000 0.899 169 L HN 0.192 nan 8.230 nan 0.000 0.433 170 S N -0.287 115.381 115.700 -0.052 0.000 2.442 170 S HA -0.101 4.357 4.470 -0.021 0.000 0.236 170 S C 1.968 176.606 174.600 0.063 0.000 1.007 170 S CA 1.035 59.301 58.200 0.109 0.000 0.965 170 S CB -0.146 63.139 63.200 0.142 0.000 0.773 170 S HN 0.498 nan 8.310 nan 0.000 0.504 171 A N 1.275 124.109 122.820 0.023 0.000 2.169 171 A HA 0.138 4.446 4.320 -0.021 0.000 0.212 171 A C 1.348 178.942 177.584 0.017 0.000 1.153 171 A CA 0.655 52.704 52.037 0.020 0.000 0.756 171 A CB -0.445 18.562 19.000 0.012 0.000 0.813 171 A HN 0.514 nan 8.150 nan 0.000 0.471 172 T N -1.697 112.865 114.554 0.013 0.000 2.922 172 T HA 0.556 4.893 4.350 -0.021 0.000 0.285 172 T C -3.064 171.654 174.700 0.030 0.000 1.005 172 T CA -2.308 59.800 62.100 0.014 0.000 1.061 172 T CB 1.291 70.159 68.868 0.000 0.000 1.007 172 T HN -0.014 nan 8.240 nan 0.000 0.502 173 P HA 0.279 nan 4.420 nan 0.000 0.276 173 P C -2.148 175.174 177.300 0.037 0.000 1.230 173 P CA -1.783 61.334 63.100 0.029 0.000 0.776 173 P CB 0.112 31.825 31.700 0.022 0.000 0.888 174 P HA -0.109 nan 4.420 nan 0.000 0.230 174 P C 1.206 178.524 177.300 0.030 0.000 1.158 174 P CA 1.072 64.198 63.100 0.043 0.000 0.769 174 P CB -0.306 31.415 31.700 0.034 0.000 0.807 175 S N -0.355 115.359 115.700 0.024 0.000 2.507 175 S HA -0.127 4.331 4.470 -0.021 0.000 0.235 175 S C 1.167 175.781 174.600 0.022 0.000 0.988 175 S CA -0.237 57.975 58.200 0.020 0.000 0.944 175 S CB -1.006 62.205 63.200 0.017 0.000 0.762 175 S HN 0.253 nan 8.310 nan 0.000 0.526 176 R N 1.189 121.704 120.500 0.025 0.000 2.861 176 R HA 0.165 4.493 4.340 -0.021 0.000 0.268 176 R C 0.091 176.406 176.300 0.025 0.000 1.027 176 R CA -0.455 55.659 56.100 0.024 0.000 1.163 176 R CB 0.164 30.477 30.300 0.023 0.000 1.060 176 R HN 0.379 nan 8.270 nan 0.000 0.483 177 Q N 0.785 120.601 119.800 0.027 0.000 2.261 177 Q HA 0.185 4.513 4.340 -0.021 0.000 0.252 177 Q C -1.177 174.837 176.000 0.023 0.000 0.915 177 Q CA -0.313 55.507 55.803 0.028 0.000 0.915 177 Q CB 1.505 30.265 28.738 0.038 0.000 1.204 177 Q HN 0.688 nan 8.270 nan 0.000 0.421 178 T N 4.653 119.217 114.554 0.015 0.000 2.848 178 T HA 0.526 4.864 4.350 -0.021 0.000 0.285 178 T C -0.795 173.900 174.700 -0.009 0.000 0.995 178 T CA -0.580 61.521 62.100 0.001 0.000 0.970 178 T CB 0.679 69.547 68.868 0.000 0.000 0.976 178 T HN 0.511 nan 8.240 nan 0.000 0.441 179 L N 3.404 124.622 121.223 -0.008 0.000 2.362 179 L HA 0.687 5.014 4.340 -0.021 0.000 0.275 179 L C -0.936 175.890 176.870 -0.074 0.000 0.998 179 L CA -0.962 53.865 54.840 -0.020 0.000 0.820 179 L CB 2.094 44.252 42.059 0.165 0.000 1.270 179 L HN 0.424 nan 8.230 nan 0.000 0.415 180 L N 2.956 124.036 121.223 -0.239 0.000 2.376 180 L HA 0.613 4.941 4.340 -0.021 0.000 0.275 180 L C -1.567 175.064 176.870 -0.399 0.000 0.987 180 L CA -0.185 54.541 54.840 -0.191 0.000 0.828 180 L CB 1.501 43.467 42.059 -0.156 0.000 1.249 180 L HN 0.349 nan 8.230 nan 0.000 0.409 181 F N 3.214 123.150 119.950 -0.024 0.000 2.467 181 F HA 0.681 5.204 4.527 -0.007 0.000 0.336 181 F C -0.068 175.754 175.800 0.036 0.000 1.123 181 F CA -0.413 57.604 58.000 0.029 0.000 0.964 181 F CB 2.268 41.314 39.000 0.077 0.000 1.136 181 F HN 0.433 nan 8.300 nan 0.000 0.447 182 S N 1.053 116.845 115.700 0.154 0.000 2.582 182 S HA 0.587 5.045 4.470 -0.021 0.000 0.287 182 S C 0.064 174.726 174.600 0.103 0.000 1.146 182 S CA -0.423 57.855 58.200 0.130 0.000 0.941 182 S CB 1.098 64.358 63.200 0.100 0.000 1.115 182 S HN 0.839 nan 8.310 nan 0.000 0.458 183 A N 2.759 125.643 122.820 0.107 0.000 1.917 183 A HA 0.203 4.511 4.320 -0.021 0.000 0.219 183 A C 1.461 179.084 177.584 0.064 0.000 1.182 183 A CA 1.996 54.083 52.037 0.084 0.000 0.633 183 A CB -1.145 17.901 19.000 0.077 0.000 0.819 183 A HN 1.732 nan 8.150 nan 0.000 0.448 184 T N -3.627 110.967 114.554 0.068 0.000 2.932 184 T HA 0.657 4.995 4.350 -0.021 0.000 0.289 184 T C -0.539 174.199 174.700 0.063 0.000 1.039 184 T CA -0.742 61.393 62.100 0.059 0.000 1.024 184 T CB 1.522 70.426 68.868 0.059 0.000 1.090 184 T HN 0.117 nan 8.240 nan 0.000 0.496 185 L N 2.565 123.819 121.223 0.051 0.000 2.581 185 L HA 0.371 4.699 4.340 -0.021 0.000 0.241 185 L C -2.265 174.641 176.870 0.060 0.000 1.265 185 L CA -2.142 52.725 54.840 0.045 0.000 0.954 185 L CB 1.118 43.186 42.059 0.015 0.000 1.269 185 L HN 0.489 nan 8.230 nan 0.000 0.475 186 P HA 0.098 nan 4.420 nan 0.000 0.271 186 P C 0.673 178.045 177.300 0.119 0.000 1.233 186 P CA -0.126 63.041 63.100 0.113 0.000 0.789 186 P CB 1.154 32.947 31.700 0.155 0.000 0.951 187 S N -0.194 115.574 115.700 0.114 0.000 2.380 187 S HA -0.202 4.256 4.470 -0.021 0.000 0.229 187 S C 1.493 176.172 174.600 0.132 0.000 1.043 187 S CA 1.600 59.859 58.200 0.099 0.000 1.038 187 S CB -1.137 62.120 63.200 0.095 0.000 0.872 187 S HN 0.681 nan 8.310 nan 0.000 0.456 188 W N 2.385 123.700 121.300 0.026 0.000 2.338 188 W HA -0.145 4.501 4.660 -0.024 0.000 0.304 188 W C 2.422 178.966 176.519 0.043 0.000 1.212 188 W CA 1.301 58.667 57.345 0.036 0.000 1.264 188 W CB -0.702 28.780 29.460 0.038 0.000 1.142 188 W HN 0.243 nan 8.180 nan 0.000 0.512 189 A N 0.444 123.252 122.820 -0.019 0.000 1.930 189 A HA -0.167 4.141 4.320 -0.021 0.000 0.217 189 A C 2.080 179.525 177.584 -0.233 0.000 1.175 189 A CA 1.648 53.518 52.037 -0.279 0.000 0.627 189 A CB -0.721 18.275 19.000 -0.007 0.000 0.815 189 A HN 0.178 nan 8.150 nan 0.000 0.443 190 K N 0.000 120.335 120.400 -0.109 0.000 2.057 190 K HA -0.054 4.253 4.320 -0.021 0.000 0.206 190 K C 2.173 178.701 176.600 -0.119 0.000 1.050 190 K CA 1.169 57.402 56.287 -0.090 0.000 0.935 190 K CB -0.311 32.166 32.500 -0.037 0.000 0.715 190 K HN 0.505 nan 8.250 nan 0.000 0.439 191 R N 0.287 120.707 120.500 -0.133 0.000 2.096 191 R HA -0.123 4.205 4.340 -0.021 0.000 0.235 191 R C 2.358 178.546 176.300 -0.187 0.000 1.127 191 R CA 0.923 56.943 56.100 -0.133 0.000 0.968 191 R CB -0.371 29.877 30.300 -0.086 0.000 0.861 191 R HN 0.055 nan 8.270 nan 0.000 0.440 192 L N 0.686 121.708 121.223 -0.336 0.000 2.046 192 L HA -0.123 4.204 4.340 -0.021 0.000 0.208 192 L C 2.312 179.128 176.870 -0.089 0.000 1.077 192 L CA 1.828 56.511 54.840 -0.262 0.000 0.747 192 L CB -0.471 41.172 42.059 -0.692 0.000 0.896 192 L HN 0.125 nan 8.230 nan 0.000 0.432 193 A N -0.948 121.785 122.820 -0.146 0.000 1.902 193 A HA -0.221 4.086 4.320 -0.021 0.000 0.217 193 A C 2.166 179.705 177.584 -0.076 0.000 1.181 193 A CA 1.779 53.760 52.037 -0.092 0.000 0.623 193 A CB -0.590 18.348 19.000 -0.103 0.000 0.818 193 A HN 0.572 nan 8.150 nan 0.000 0.443 194 E N -0.959 119.184 120.200 -0.095 0.000 2.077 194 E HA -0.199 4.139 4.350 -0.021 0.000 0.193 194 E C 2.314 178.836 176.600 -0.131 0.000 0.989 194 E CA 1.284 57.627 56.400 -0.094 0.000 0.800 194 E CB -0.127 29.520 29.700 -0.088 0.000 0.746 194 E HN 0.610 nan 8.360 nan 0.000 0.452 195 R N -0.362 120.019 120.500 -0.199 0.000 2.075 195 R HA -0.076 4.252 4.340 -0.021 0.000 0.226 195 R C 1.059 177.090 176.300 -0.448 0.000 1.114 195 R CA 1.098 56.963 56.100 -0.392 0.000 0.972 195 R CB 0.154 30.086 30.300 -0.613 0.000 0.869 195 R HN 0.179 nan 8.270 nan 0.000 0.437 196 Y N -0.868 119.384 120.300 -0.081 0.000 2.467 196 Y HA 0.372 4.910 4.550 -0.020 0.000 0.250 196 Y C 0.125 175.987 175.900 -0.064 0.000 1.155 196 Y CA -0.227 57.832 58.100 -0.068 0.000 1.249 196 Y CB 0.668 39.080 38.460 -0.079 0.000 1.146 196 Y HN -0.074 nan 8.280 nan 0.000 0.524 197 M N -0.360 119.260 119.600 0.034 0.000 2.690 197 M HA 0.422 4.890 4.480 -0.021 0.000 0.302 197 M C -0.881 175.410 176.300 -0.016 0.000 1.234 197 M CA -0.805 54.499 55.300 0.007 0.000 0.853 197 M CB 2.563 35.154 32.600 -0.015 0.000 1.748 197 M HN -0.221 nan 8.290 nan 0.000 0.469 198 K N 2.115 122.508 120.400 -0.012 0.000 2.404 198 K HA 0.325 4.632 4.320 -0.021 0.000 0.257 198 K C -0.847 175.743 176.600 -0.017 0.000 1.026 198 K CA -0.491 55.787 56.287 -0.015 0.000 0.951 198 K CB 0.460 32.957 32.500 -0.005 0.000 1.203 198 K HN 0.651 nan 8.250 nan 0.000 0.446 199 N N 2.057 120.744 118.700 -0.023 0.000 2.714 199 N HA -0.123 4.605 4.740 -0.021 0.000 0.252 199 N C -2.453 173.043 175.510 -0.022 0.000 1.014 199 N CA 0.486 53.523 53.050 -0.021 0.000 0.735 199 N CB -1.148 37.330 38.487 -0.014 0.000 0.924 199 N HN 0.497 nan 8.380 nan 0.000 0.540 200 P HA 0.128 nan 4.420 nan 0.000 0.271 200 P C 0.330 177.609 177.300 -0.036 0.000 1.218 200 P CA -0.240 62.837 63.100 -0.037 0.000 0.780 200 P CB 0.997 32.663 31.700 -0.056 0.000 0.901 201 V N 3.526 123.421 119.914 -0.032 0.000 2.607 201 V HA 0.122 4.230 4.120 -0.021 0.000 0.289 201 V C 0.670 176.736 176.094 -0.047 0.000 1.053 201 V CA -0.398 61.885 62.300 -0.028 0.000 0.996 201 V CB 0.966 32.782 31.823 -0.012 0.000 0.995 201 V HN 0.439 nan 8.190 nan 0.000 0.476 202 L N 6.750 127.948 121.223 -0.041 0.000 2.282 202 L HA 0.652 4.980 4.340 -0.021 0.000 0.288 202 L C -0.613 176.237 176.870 -0.033 0.000 1.033 202 L CA 0.387 55.196 54.840 -0.051 0.000 0.807 202 L CB 0.952 42.986 42.059 -0.042 0.000 1.209 202 L HN 0.536 nan 8.230 nan 0.000 0.423 203 I N 4.888 125.435 120.570 -0.038 0.000 2.410 203 I HA 0.390 4.548 4.170 -0.021 0.000 0.286 203 I C -0.739 175.380 176.117 0.002 0.000 1.009 203 I CA -0.503 60.793 61.300 -0.007 0.000 1.111 203 I CB 1.644 39.649 38.000 0.009 0.000 1.262 203 I HN 0.612 nan 8.210 nan 0.000 0.443 204 N N 6.319 125.026 118.700 0.013 0.000 2.479 204 N HA 0.396 5.123 4.740 -0.021 0.000 0.261 204 N C -0.697 174.832 175.510 0.032 0.000 0.979 204 N CA -0.537 52.527 53.050 0.022 0.000 0.930 204 N CB 1.798 40.294 38.487 0.015 0.000 1.172 204 N HN 0.386 nan 8.380 nan 0.000 0.499 205 V N 2.626 122.567 119.914 0.045 0.000 2.446 205 V HA 0.527 4.635 4.120 -0.021 0.000 0.257 205 V C -0.314 175.807 176.094 0.045 0.000 1.036 205 V CA -0.672 61.654 62.300 0.044 0.000 1.196 205 V CB -0.279 31.575 31.823 0.052 0.000 1.446 205 V HN 0.365 nan 8.190 nan 0.000 0.558 206 I N 3.111 123.704 120.570 0.038 0.000 2.385 206 I HA 0.931 5.088 4.170 -0.021 0.000 0.294 206 I C 0.419 176.553 176.117 0.028 0.000 0.988 206 I CA 0.347 61.669 61.300 0.037 0.000 1.265 206 I CB 1.031 39.052 38.000 0.035 0.000 1.388 206 I HN 0.784 nan 8.210 nan 0.000 0.480 207 K N 0.000 120.416 120.400 0.027 0.000 2.780 207 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 207 K CA 0.000 nan 56.287 nan 0.000 0.838 207 K CB 0.000 nan 32.500 nan 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543