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 1a8r_1_K DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N -0.610 115.099 115.700 0.015 0.000 2.761 2 S HA 0.506 4.976 4.470 0.000 0.000 0.290 2 S C -1.453 173.157 174.600 0.017 0.000 1.222 2 S CA -0.775 57.434 58.200 0.015 0.000 0.954 2 S CB -0.068 63.136 63.200 0.006 0.000 1.281 2 S HN 0.090 nan 8.310 nan 0.000 0.527 3 L N 2.825 124.053 121.223 0.008 0.000 2.467 3 L HA 0.314 4.654 4.340 0.000 0.000 0.270 3 L C 0.963 177.822 176.870 -0.019 0.000 1.205 3 L CA -0.303 54.537 54.840 0.000 0.000 0.828 3 L CB 0.476 42.512 42.059 -0.039 0.000 1.101 3 L HN 0.794 nan 8.230 nan 0.000 0.479 4 S N 1.474 117.164 115.700 -0.016 0.000 2.624 4 S HA 0.160 4.630 4.470 0.000 0.000 0.263 4 S C 0.829 175.389 174.600 -0.067 0.000 1.287 4 S CA -0.688 57.501 58.200 -0.018 0.000 0.990 4 S CB 1.171 64.384 63.200 0.022 0.000 0.950 4 S HN 0.600 nan 8.310 nan 0.000 0.561 5 K N 0.730 121.101 120.400 -0.049 0.000 2.063 5 K HA -0.162 4.158 4.320 0.000 0.000 0.208 5 K C 2.018 178.555 176.600 -0.106 0.000 1.048 5 K CA 1.981 58.229 56.287 -0.065 0.000 0.928 5 K CB -0.314 32.164 32.500 -0.036 0.000 0.713 5 K HN 0.635 nan 8.250 nan 0.000 0.442 6 E N 0.752 120.892 120.200 -0.099 0.000 2.072 6 E HA -0.136 4.214 4.350 0.000 0.000 0.191 6 E C 1.945 178.283 176.600 -0.437 0.000 0.985 6 E CA 1.246 57.559 56.400 -0.146 0.000 0.801 6 E CB -0.286 29.427 29.700 0.021 0.000 0.750 6 E HN 0.333 nan 8.360 nan 0.000 0.452 7 A N 1.244 123.722 122.820 -0.570 0.000 1.883 7 A HA -0.187 4.133 4.320 0.000 0.000 0.217 7 A C 2.387 179.609 177.584 -0.604 0.000 1.186 7 A CA 2.213 53.741 52.037 -0.848 0.000 0.624 7 A CB -1.059 17.714 19.000 -0.378 0.000 0.822 7 A HN 0.297 nan 8.150 nan 0.000 0.444 8 A N -0.275 122.332 122.820 -0.355 0.000 1.845 8 A HA -0.079 4.241 4.320 0.000 0.000 0.215 8 A C 2.214 179.658 177.584 -0.233 0.000 1.195 8 A CA 1.589 53.472 52.037 -0.256 0.000 0.616 8 A CB -0.785 18.122 19.000 -0.155 0.000 0.832 8 A HN 0.480 nan 8.150 nan 0.000 0.443 9 L N -0.493 120.613 121.223 -0.195 0.000 1.990 9 L HA -0.234 4.106 4.340 0.000 0.000 0.213 9 L C 2.601 179.392 176.870 -0.131 0.000 1.072 9 L CA 1.649 56.405 54.840 -0.140 0.000 0.755 9 L CB -0.790 41.208 42.059 -0.101 0.000 0.889 9 L HN 0.275 nan 8.230 nan 0.000 0.432 10 V N -0.691 119.131 119.914 -0.153 0.000 2.287 10 V HA -0.357 3.763 4.120 0.000 0.000 0.248 10 V C 2.516 178.631 176.094 0.035 0.000 1.053 10 V CA 2.269 64.556 62.300 -0.021 0.000 1.027 10 V CB -0.837 30.998 31.823 0.020 0.000 0.646 10 V HN 0.526 nan 8.190 nan 0.000 0.447 11 H N 0.678 119.561 119.070 -0.312 0.000 2.319 11 H HA -0.169 4.387 4.556 0.000 0.000 0.299 11 H C 2.256 177.492 175.328 -0.154 0.000 1.092 11 H CA 2.331 58.162 56.048 -0.361 0.000 1.302 11 H CB -0.206 29.027 29.762 -0.883 0.000 1.373 11 H HN 0.564 nan 8.280 nan 0.000 0.497 12 E N -0.084 119.939 120.200 -0.295 0.000 2.038 12 E HA -0.202 4.148 4.350 0.000 0.000 0.195 12 E C 2.451 178.952 176.600 -0.166 0.000 1.000 12 E CA 1.112 57.347 56.400 -0.274 0.000 0.803 12 E CB -0.274 29.317 29.700 -0.182 0.000 0.750 12 E HN 0.581 nan 8.360 nan 0.000 0.448 13 A N 1.225 123.989 122.820 -0.093 0.000 1.883 13 A HA -0.206 4.114 4.320 0.000 0.000 0.217 13 A C 2.241 179.808 177.584 -0.027 0.000 1.186 13 A CA 1.351 53.359 52.037 -0.048 0.000 0.624 13 A CB -0.788 18.199 19.000 -0.020 0.000 0.822 13 A HN 0.145 nan 8.150 nan 0.000 0.444 14 L N -0.605 120.628 121.223 0.016 0.000 2.046 14 L HA -0.170 4.170 4.340 0.000 0.000 0.208 14 L C 2.567 179.448 176.870 0.019 0.000 1.077 14 L CA 1.195 56.071 54.840 0.060 0.000 0.747 14 L CB -0.673 41.510 42.059 0.207 0.000 0.896 14 L HN 0.263 nan 8.230 nan 0.000 0.432 15 V N 0.244 120.126 119.914 -0.054 0.000 2.255 15 V HA -0.335 3.785 4.120 0.000 0.000 0.247 15 V C 2.825 178.882 176.094 -0.061 0.000 1.051 15 V CA 1.892 64.140 62.300 -0.086 0.000 1.018 15 V CB -1.076 30.609 31.823 -0.230 0.000 0.641 15 V HN 0.499 nan 8.190 nan 0.000 0.445 16 A N 0.190 122.965 122.820 -0.074 0.000 1.903 16 A HA -0.280 4.040 4.320 0.000 0.000 0.219 16 A C 2.226 179.790 177.584 -0.033 0.000 1.191 16 A CA 2.331 54.335 52.037 -0.054 0.000 0.638 16 A CB -0.508 18.458 19.000 -0.056 0.000 0.823 16 A HN 0.479 nan 8.150 nan 0.000 0.451 17 R N -1.259 119.226 120.500 -0.025 0.000 2.313 17 R HA 0.247 4.587 4.340 0.000 0.000 0.199 17 R C 1.280 177.575 176.300 -0.008 0.000 0.958 17 R CA 0.629 56.720 56.100 -0.016 0.000 1.047 17 R CB -0.660 29.630 30.300 -0.016 0.000 0.955 17 R HN 0.881 nan 8.270 nan 0.000 0.481 18 G N 0.363 109.160 108.800 -0.004 0.000 2.221 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 18 G C 0.434 175.345 174.900 0.017 0.000 1.041 18 G CA 0.299 45.402 45.100 0.006 0.000 0.807 18 G HN 0.382 nan 8.290 nan 0.000 0.502 19 L N -0.716 120.523 121.223 0.027 0.000 2.616 19 L HA 0.221 4.561 4.340 0.000 0.000 0.229 19 L C 1.203 178.120 176.870 0.078 0.000 1.110 19 L CA -0.259 54.602 54.840 0.035 0.000 0.884 19 L CB 0.016 42.082 42.059 0.012 0.000 1.115 19 L HN 0.177 nan 8.230 nan 0.000 0.481 20 E N 1.286 121.555 120.200 0.115 0.000 2.442 20 E HA 0.017 4.367 4.350 0.000 0.000 0.262 20 E C -0.028 176.644 176.600 0.120 0.000 1.004 20 E CA 0.280 56.786 56.400 0.178 0.000 0.928 20 E CB 0.741 30.581 29.700 0.234 0.000 0.937 20 E HN 0.011 nan 8.360 nan 0.000 0.446 21 T N 4.694 119.322 114.554 0.123 0.000 2.916 21 T HA 0.115 4.465 4.350 0.000 0.000 0.303 21 T C -2.153 172.567 174.700 0.033 0.000 1.025 21 T CA -1.001 61.129 62.100 0.051 0.000 1.142 21 T CB 0.217 69.091 68.868 0.011 0.000 0.947 21 T HN 0.136 nan 8.240 nan 0.000 0.544 22 P HA 0.142 nan 4.420 nan 0.000 0.248 22 P C -0.962 176.331 177.300 -0.012 0.000 1.254 22 P CA 0.044 63.146 63.100 0.002 0.000 1.252 22 P CB -0.142 31.552 31.700 -0.009 0.000 1.465 23 L N 3.394 124.623 121.223 0.012 0.000 2.386 23 L HA 0.482 4.822 4.340 0.000 0.000 0.271 23 L C -0.170 176.713 176.870 0.021 0.000 0.993 23 L CA -0.817 54.025 54.840 0.003 0.000 0.819 23 L CB 1.786 43.849 42.059 0.007 0.000 1.294 23 L HN 0.068 nan 8.230 nan 0.000 0.414 24 R N 4.048 124.553 120.500 0.008 0.000 2.404 24 R HA 0.540 4.880 4.340 0.000 0.000 0.291 24 R C -2.186 174.122 176.300 0.013 0.000 1.025 24 R CA -1.598 54.507 56.100 0.009 0.000 0.991 24 R CB 0.364 30.662 30.300 -0.003 0.000 1.053 24 R HN 0.500 nan 8.270 nan 0.000 0.479 25 P HA 0.045 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.913 177.300 -0.005 0.000 1.208 25 P CA -0.921 62.189 63.100 0.016 0.000 0.777 25 P CB 0.066 31.774 31.700 0.013 0.000 0.875 26 P HA -0.068 nan 4.420 nan 0.000 0.250 26 P C 0.766 178.037 177.300 -0.048 0.000 1.198 26 P CA 0.439 63.536 63.100 -0.005 0.000 1.118 26 P CB -0.127 31.581 31.700 0.013 0.000 1.208 27 V N 1.994 121.853 119.914 -0.093 0.000 2.407 27 V HA -0.168 3.952 4.120 0.000 0.000 0.248 27 V C 0.692 176.508 176.094 -0.464 0.000 1.055 27 V CA 1.534 63.676 62.300 -0.263 0.000 1.049 27 V CB -1.001 30.667 31.823 -0.259 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.851 117.230 119.070 0.019 0.000 2.954 28 H HA 0.338 4.894 4.556 0.000 0.000 0.361 28 H C -0.602 174.738 175.328 0.020 0.000 1.122 28 H CA -0.606 55.453 56.048 0.019 0.000 1.217 28 H CB 1.237 31.010 29.762 0.019 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.239 123.527 120.200 0.147 0.000 2.346 29 E HA 0.059 4.409 4.350 0.000 0.000 0.317 29 E C -0.455 176.192 176.600 0.078 0.000 1.404 29 E CA -0.179 56.274 56.400 0.088 0.000 1.534 29 E CB 0.342 30.080 29.700 0.064 0.000 1.309 29 E HN 0.308 nan 8.360 nan 0.000 0.499 30 M N 1.899 121.551 119.600 0.086 0.000 2.188 30 M HA 0.087 4.567 4.480 0.000 0.000 0.357 30 M C 0.002 176.330 176.300 0.047 0.000 1.204 30 M CA -0.469 54.865 55.300 0.058 0.000 1.095 30 M CB 0.856 33.491 32.600 0.059 0.000 1.604 30 M HN 0.073 nan 8.290 nan 0.000 0.464 31 D N 3.084 123.505 120.400 0.035 0.000 2.455 31 D HA -0.047 4.593 4.640 0.000 0.000 0.241 31 D C 0.406 176.725 176.300 0.032 0.000 1.138 31 D CA 0.302 54.320 54.000 0.031 0.000 0.877 31 D CB 0.758 41.572 40.800 0.025 0.000 1.187 31 D HN 0.740 nan 8.370 nan 0.000 0.451 32 N N 2.796 121.515 118.700 0.031 0.000 2.184 32 N HA -0.223 4.517 4.740 0.000 0.000 0.190 32 N C 1.268 176.791 175.510 0.022 0.000 1.011 32 N CA 1.389 54.456 53.050 0.029 0.000 0.867 32 N CB -0.007 38.494 38.487 0.023 0.000 0.993 32 N HN 0.585 nan 8.380 nan 0.000 0.433 33 E N -0.597 119.614 120.200 0.020 0.000 2.118 33 E HA -0.138 4.212 4.350 0.000 0.000 0.195 33 E C 1.516 178.128 176.600 0.021 0.000 0.992 33 E CA 1.501 57.912 56.400 0.018 0.000 0.804 33 E CB -0.142 29.572 29.700 0.023 0.000 0.741 33 E HN 0.396 nan 8.360 nan 0.000 0.458 34 T N 0.492 115.061 114.554 0.025 0.000 2.896 34 T HA -0.039 4.311 4.350 0.000 0.000 0.263 34 T C 1.752 176.474 174.700 0.038 0.000 1.050 34 T CA 0.590 62.707 62.100 0.028 0.000 1.140 34 T CB -0.035 68.847 68.868 0.024 0.000 0.877 34 T HN 0.096 nan 8.240 nan 0.000 0.457 35 R N 1.193 121.718 120.500 0.042 0.000 2.073 35 R HA -0.028 4.312 4.340 0.000 0.000 0.234 35 R C 2.562 178.894 176.300 0.053 0.000 1.134 35 R CA 1.218 57.353 56.100 0.058 0.000 0.952 35 R CB -0.162 30.175 30.300 0.062 0.000 0.850 35 R HN 0.360 nan 8.270 nan 0.000 0.433 36 K N 0.389 120.802 120.400 0.022 0.000 2.032 36 K HA -0.139 4.181 4.320 0.000 0.000 0.209 36 K C 2.304 178.899 176.600 -0.009 0.000 1.048 36 K CA 2.018 58.294 56.287 -0.019 0.000 0.927 36 K CB -0.162 32.291 32.500 -0.078 0.000 0.712 36 K HN 0.223 nan 8.250 nan 0.000 0.441 37 S N 1.485 117.193 115.700 0.013 0.000 2.382 37 S HA -0.116 4.354 4.470 0.000 0.000 0.228 37 S C 2.090 176.716 174.600 0.043 0.000 1.027 37 S CA 0.943 59.160 58.200 0.028 0.000 0.991 37 S CB -0.566 62.653 63.200 0.031 0.000 0.823 37 S HN 0.173 nan 8.310 nan 0.000 0.469 38 L N 0.713 121.976 121.223 0.067 0.000 2.072 38 L HA 0.047 4.387 4.340 0.000 0.000 0.205 38 L C 2.613 179.617 176.870 0.223 0.000 1.079 38 L CA 1.116 56.027 54.840 0.119 0.000 0.752 38 L CB -0.540 41.604 42.059 0.142 0.000 0.906 38 L HN 0.287 nan 8.230 nan 0.000 0.436 39 I N -0.045 120.630 120.570 0.176 0.000 2.179 39 I HA -0.290 3.880 4.170 0.000 0.000 0.242 39 I C 2.821 179.021 176.117 0.138 0.000 1.088 39 I CA 1.163 62.575 61.300 0.186 0.000 1.357 39 I CB -0.455 37.631 38.000 0.143 0.000 1.051 39 I HN 0.205 nan 8.210 nan 0.000 0.409 40 A N 0.999 123.855 122.820 0.059 0.000 1.908 40 A HA -0.175 4.145 4.320 0.000 0.000 0.218 40 A C 2.426 180.032 177.584 0.036 0.000 1.181 40 A CA 2.057 54.108 52.037 0.023 0.000 0.627 40 A CB -1.455 17.550 19.000 0.009 0.000 0.818 40 A HN 0.480 nan 8.150 nan 0.000 0.445 41 G N -1.381 107.435 108.800 0.026 0.000 2.421 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 41 G C 1.504 176.366 174.900 -0.063 0.000 1.171 41 G CA 1.057 46.130 45.100 -0.044 0.000 0.775 41 G HN 0.713 nan 8.290 nan 0.000 0.543 42 H N -0.424 118.659 119.070 0.022 0.000 2.387 42 H HA 0.004 4.560 4.556 0.000 0.000 0.299 42 H C 2.739 178.081 175.328 0.024 0.000 1.090 42 H CA 1.270 57.333 56.048 0.026 0.000 1.332 42 H CB -0.038 29.746 29.762 0.037 0.000 1.386 42 H HN 0.206 nan 8.280 nan 0.000 0.516 43 M N 0.245 119.929 119.600 0.140 0.000 2.159 43 M HA -0.107 4.373 4.480 0.000 0.000 0.263 43 M C 2.306 178.631 176.300 0.042 0.000 1.063 43 M CA 1.070 56.414 55.300 0.074 0.000 1.110 43 M CB -1.138 31.477 32.600 0.025 0.000 1.374 43 M HN 0.135 nan 8.290 nan 0.000 0.411 44 T N 0.527 115.097 114.554 0.027 0.000 2.684 44 T HA -0.146 4.204 4.350 0.000 0.000 0.267 44 T C 1.778 176.484 174.700 0.009 0.000 1.036 44 T CA 1.249 63.355 62.100 0.010 0.000 1.148 44 T CB -0.098 68.769 68.868 -0.002 0.000 0.863 44 T HN 0.332 nan 8.240 nan 0.000 0.436 45 E N 0.799 121.004 120.200 0.008 0.000 2.038 45 E HA -0.072 4.278 4.350 0.000 0.000 0.195 45 E C 2.319 178.934 176.600 0.025 0.000 1.000 45 E CA 0.934 57.339 56.400 0.009 0.000 0.803 45 E CB -0.442 29.259 29.700 0.003 0.000 0.750 45 E HN 0.509 nan 8.360 nan 0.000 0.448 46 I N 0.745 121.341 120.570 0.044 0.000 2.163 46 I HA -0.312 3.858 4.170 0.000 0.000 0.243 46 I C 2.645 178.780 176.117 0.029 0.000 1.085 46 I CA 1.205 62.530 61.300 0.043 0.000 1.347 46 I CB -0.276 37.758 38.000 0.056 0.000 1.044 46 I HN 0.106 nan 8.210 nan 0.000 0.408 47 M N -0.393 119.222 119.600 0.025 0.000 2.213 47 M HA -0.242 4.238 4.480 0.000 0.000 0.263 47 M C 2.294 178.601 176.300 0.013 0.000 1.062 47 M CA 1.750 57.060 55.300 0.017 0.000 1.105 47 M CB -0.367 32.240 32.600 0.012 0.000 1.385 47 M HN 0.259 nan 8.290 nan 0.000 0.417 48 Q N 0.270 120.076 119.800 0.011 0.000 2.079 48 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 48 Q C 2.043 178.049 176.000 0.009 0.000 0.974 48 Q CA 1.133 56.940 55.803 0.007 0.000 0.840 48 Q CB -0.161 28.579 28.738 0.004 0.000 0.898 48 Q HN 0.518 nan 8.270 nan 0.000 0.430 49 L N 0.302 121.533 121.223 0.013 0.000 2.265 49 L HA -0.156 4.184 4.340 0.000 0.000 0.215 49 L C 1.718 178.596 176.870 0.014 0.000 1.117 49 L CA 0.718 55.567 54.840 0.014 0.000 0.782 49 L CB -0.052 42.018 42.059 0.019 0.000 0.914 49 L HN 0.242 nan 8.230 nan 0.000 0.441 50 L N -0.563 120.669 121.223 0.015 0.000 2.592 50 L HA 0.102 4.442 4.340 0.000 0.000 0.227 50 L C 0.377 177.254 176.870 0.011 0.000 1.127 50 L CA -0.123 54.726 54.840 0.015 0.000 0.884 50 L CB -0.160 41.909 42.059 0.018 0.000 1.065 50 L HN 0.321 nan 8.230 nan 0.000 0.457 51 N N 0.181 118.886 118.700 0.009 0.000 2.741 51 N HA -0.172 4.568 4.740 0.000 0.000 0.250 51 N C -0.276 175.237 175.510 0.005 0.000 1.115 51 N CA 0.753 53.806 53.050 0.007 0.000 0.724 51 N CB -1.648 36.843 38.487 0.006 0.000 1.090 51 N HN 0.299 nan 8.380 nan 0.000 0.558 52 L N 0.533 121.759 121.223 0.006 0.000 2.371 52 L HA 0.215 4.555 4.340 0.000 0.000 0.272 52 L C 0.924 177.795 176.870 0.002 0.000 1.124 52 L CA -0.422 54.420 54.840 0.004 0.000 0.816 52 L CB 0.629 42.691 42.059 0.005 0.000 1.129 52 L HN -0.082 nan 8.230 nan 0.000 0.448 53 D N 3.049 123.449 120.400 0.000 0.000 2.470 53 D HA 0.129 4.769 4.640 0.000 0.000 0.226 53 D C 1.004 177.302 176.300 -0.003 0.000 1.196 53 D CA -0.011 53.988 54.000 -0.001 0.000 0.979 53 D CB 0.447 41.246 40.800 -0.002 0.000 1.059 53 D HN 0.389 nan 8.370 nan 0.000 0.515 54 L N 2.125 123.347 121.223 -0.003 0.000 2.651 54 L HA -0.092 4.248 4.340 0.000 0.000 0.236 54 L C 2.041 178.907 176.870 -0.006 0.000 1.173 54 L CA 0.580 55.418 54.840 -0.004 0.000 0.843 54 L CB -0.236 41.822 42.059 -0.002 0.000 0.964 54 L HN 0.400 nan 8.230 nan 0.000 0.454 55 A N -0.991 121.826 122.820 -0.006 0.000 2.081 55 A HA -0.084 4.236 4.320 0.000 0.000 0.214 55 A C 0.846 178.425 177.584 -0.009 0.000 1.158 55 A CA 0.009 52.042 52.037 -0.008 0.000 0.724 55 A CB -0.238 18.758 19.000 -0.007 0.000 0.826 55 A HN 0.361 nan 8.150 nan 0.000 0.463 56 D N 0.595 120.990 120.400 -0.008 0.000 2.455 56 D HA 0.093 4.733 4.640 0.000 0.000 0.241 56 D C 0.980 177.273 176.300 -0.011 0.000 1.138 56 D CA 0.474 54.468 54.000 -0.009 0.000 0.877 56 D CB 0.715 41.511 40.800 -0.007 0.000 1.187 56 D HN 0.342 nan 8.370 nan 0.000 0.451 57 D N 1.623 122.016 120.400 -0.012 0.000 2.190 57 D HA -0.230 4.410 4.640 0.000 0.000 0.200 57 D C 1.567 177.858 176.300 -0.015 0.000 0.992 57 D CA 1.245 55.236 54.000 -0.015 0.000 0.854 57 D CB -0.545 40.246 40.800 -0.015 0.000 0.936 57 D HN 0.262 nan 8.370 nan 0.000 0.462 58 S N -1.094 114.598 115.700 -0.013 0.000 2.428 58 S HA 0.080 4.550 4.470 0.000 0.000 0.230 58 S C 1.869 176.461 174.600 -0.013 0.000 1.014 58 S CA 0.224 58.416 58.200 -0.014 0.000 0.957 58 S CB -0.153 63.040 63.200 -0.012 0.000 0.784 58 S HN 0.319 nan 8.310 nan 0.000 0.499 59 L N 0.315 121.532 121.223 -0.011 0.000 2.515 59 L HA 0.265 4.605 4.340 0.000 0.000 0.223 59 L C 2.315 179.180 176.870 -0.008 0.000 1.079 59 L CA 0.200 55.034 54.840 -0.009 0.000 0.857 59 L CB -0.366 41.690 42.059 -0.006 0.000 1.050 59 L HN 0.370 nan 8.230 nan 0.000 0.476 60 M N 0.352 119.946 119.600 -0.011 0.000 2.088 60 M HA -0.258 4.222 4.480 0.000 0.000 0.256 60 M C 1.657 177.951 176.300 -0.010 0.000 1.071 60 M CA 1.939 57.232 55.300 -0.012 0.000 1.097 60 M CB 0.079 32.668 32.600 -0.018 0.000 1.315 60 M HN 0.131 nan 8.290 nan 0.000 0.406 61 E N -0.675 119.517 120.200 -0.013 0.000 2.489 61 E HA 0.007 4.357 4.350 0.000 0.000 0.193 61 E C 1.736 178.351 176.600 0.024 0.000 1.057 61 E CA 0.649 57.046 56.400 -0.005 0.000 0.866 61 E CB -0.215 29.466 29.700 -0.033 0.000 0.916 61 E HN 0.552 nan 8.360 nan 0.000 0.500 62 T N 1.567 116.124 114.554 0.004 0.000 2.635 62 T HA -0.138 4.212 4.350 0.000 0.000 0.267 62 T C -0.831 173.861 174.700 -0.013 0.000 1.040 62 T CA 1.450 63.544 62.100 -0.009 0.000 1.156 62 T CB -1.117 67.741 68.868 -0.017 0.000 0.863 62 T HN 0.159 nan 8.240 nan 0.000 0.430 63 P HA -0.156 nan 4.420 nan 0.000 0.216 63 P C 1.409 178.705 177.300 -0.007 0.000 1.150 63 P CA 1.090 64.186 63.100 -0.007 0.000 0.843 63 P CB -0.124 31.585 31.700 0.015 0.000 0.787 64 H N -0.117 118.920 119.070 -0.054 0.000 2.363 64 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 64 H C 1.978 177.259 175.328 -0.077 0.000 1.074 64 H CA 1.376 57.392 56.048 -0.053 0.000 1.354 64 H CB 0.021 29.760 29.762 -0.038 0.000 1.397 64 H HN -0.016 nan 8.280 nan 0.000 0.516 65 R N 0.013 120.548 120.500 0.059 0.000 2.073 65 R HA -0.089 4.251 4.340 0.000 0.000 0.234 65 R C 2.735 178.936 176.300 -0.165 0.000 1.134 65 R CA 1.615 57.702 56.100 -0.022 0.000 0.952 65 R CB -0.122 30.172 30.300 -0.010 0.000 0.850 65 R HN 0.331 nan 8.270 nan 0.000 0.433 66 I N 0.498 120.938 120.570 -0.216 0.000 2.226 66 I HA -0.265 3.905 4.170 0.000 0.000 0.245 66 I C 2.633 178.428 176.117 -0.537 0.000 1.100 66 I CA 1.220 62.269 61.300 -0.418 0.000 1.374 66 I CB -0.476 37.286 38.000 -0.396 0.000 1.057 66 I HN 0.216 nan 8.210 nan 0.000 0.413 67 A N 0.809 123.426 122.820 -0.338 0.000 1.883 67 A HA -0.277 4.043 4.320 0.000 0.000 0.217 67 A C 2.418 179.871 177.584 -0.219 0.000 1.186 67 A CA 2.010 53.903 52.037 -0.240 0.000 0.624 67 A CB -0.577 18.310 19.000 -0.188 0.000 0.822 67 A HN 0.355 nan 8.150 nan 0.000 0.444 68 K N -0.978 119.251 120.400 -0.284 0.000 2.057 68 K HA -0.132 4.188 4.320 0.000 0.000 0.207 68 K C 2.143 178.655 176.600 -0.148 0.000 1.049 68 K CA 1.614 57.772 56.287 -0.215 0.000 0.931 68 K CB -0.246 32.123 32.500 -0.218 0.000 0.714 68 K HN 0.546 nan 8.250 nan 0.000 0.440 69 M N -0.105 119.380 119.600 -0.192 0.000 2.086 69 M HA -0.208 4.272 4.480 0.000 0.000 0.261 69 M C 1.626 177.850 176.300 -0.127 0.000 1.067 69 M CA 1.601 56.794 55.300 -0.178 0.000 1.116 69 M CB -0.125 32.337 32.600 -0.231 0.000 1.348 69 M HN 0.141 nan 8.290 nan 0.000 0.407 70 Y N -0.233 119.920 120.300 -0.245 0.000 2.163 70 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 70 Y C 2.494 178.334 175.900 -0.100 0.000 1.136 70 Y CA 1.104 59.039 58.100 -0.275 0.000 1.147 70 Y CB -1.388 37.043 38.460 -0.048 0.000 0.987 70 Y HN 0.076 nan 8.280 nan 0.000 0.509 71 V N 0.109 120.093 119.914 0.117 0.000 2.273 71 V HA -0.189 3.931 4.120 0.000 0.000 0.242 71 V C 1.709 177.818 176.094 0.025 0.000 1.035 71 V CA 2.144 64.490 62.300 0.076 0.000 1.013 71 V CB -0.444 31.403 31.823 0.040 0.000 0.652 71 V HN 0.239 nan 8.190 nan 0.000 0.452 72 D N -1.049 119.340 120.400 -0.017 0.000 2.333 72 D HA 0.030 4.670 4.640 0.000 0.000 0.208 72 D C 1.658 177.929 176.300 -0.047 0.000 0.984 72 D CA 0.525 54.508 54.000 -0.029 0.000 0.873 72 D CB 0.517 41.296 40.800 -0.035 0.000 0.935 72 D HN 0.602 nan 8.370 nan 0.000 0.521 73 E N 0.411 120.564 120.200 -0.078 0.000 2.720 73 E HA 0.156 4.506 4.350 0.000 0.000 0.260 73 E C 2.061 178.578 176.600 -0.139 0.000 0.967 73 E CA -0.302 56.037 56.400 -0.101 0.000 1.055 73 E CB -0.048 29.588 29.700 -0.108 0.000 2.411 73 E HN 0.046 nan 8.360 nan 0.000 0.570 74 I N -0.513 119.918 120.570 -0.232 0.000 2.730 74 I HA -0.164 4.006 4.170 0.000 0.000 0.266 74 I C 0.634 176.639 176.117 -0.185 0.000 1.228 74 I CA 1.385 62.505 61.300 -0.301 0.000 1.445 74 I CB -0.103 37.628 38.000 -0.448 0.000 1.102 74 I HN 0.018 nan 8.210 nan 0.000 0.464 75 F N 1.191 121.059 119.950 -0.136 0.000 2.735 75 F HA 0.278 4.805 4.527 -0.000 0.000 0.308 75 F C 2.248 177.921 175.800 -0.211 0.000 1.112 75 F CA -0.598 57.284 58.000 -0.196 0.000 1.235 75 F CB -0.710 38.177 39.000 -0.189 0.000 1.027 75 F HN 0.143 nan 8.300 nan 0.000 0.528 76 S N -0.560 115.116 115.700 -0.040 0.000 2.419 76 S HA -0.150 4.320 4.470 0.000 0.000 0.235 76 S C 2.305 176.742 174.600 -0.272 0.000 1.019 76 S CA 1.353 59.490 58.200 -0.104 0.000 0.982 76 S CB -0.910 62.240 63.200 -0.083 0.000 0.789 76 S HN 0.380 nan 8.310 nan 0.000 0.490 77 G N 1.166 109.682 108.800 -0.473 0.000 2.559 77 G HA2 0.096 4.056 3.960 0.000 0.000 0.216 77 G HA3 0.096 4.056 3.960 0.000 0.000 0.216 77 G C 1.252 175.507 174.900 -1.075 0.000 1.126 77 G CA 0.399 44.811 45.100 -1.147 0.000 0.778 77 G HN 0.537 nan 8.290 nan 0.000 0.543 78 L N -0.130 120.791 121.223 -0.504 0.000 2.217 78 L HA 0.079 4.419 4.340 0.000 0.000 0.211 78 L C 0.771 177.507 176.870 -0.223 0.000 1.107 78 L CA 0.342 54.986 54.840 -0.327 0.000 0.783 78 L CB -0.005 41.943 42.059 -0.185 0.000 0.919 78 L HN 0.088 nan 8.230 nan 0.000 0.442 79 D N -1.124 119.174 120.400 -0.170 0.000 2.396 79 D HA 0.026 4.666 4.640 0.000 0.000 0.225 79 D C 0.492 176.858 176.300 0.111 0.000 1.121 79 D CA -0.343 53.654 54.000 -0.006 0.000 0.853 79 D CB 0.711 41.522 40.800 0.018 0.000 1.043 79 D HN 0.012 nan 8.370 nan 0.000 0.500 80 Y N 2.367 122.758 120.300 0.152 0.000 2.716 80 Y HA -0.035 4.515 4.550 -0.000 0.000 0.302 80 Y C 2.170 178.168 175.900 0.162 0.000 1.160 80 Y CA 0.744 58.983 58.100 0.232 0.000 1.362 80 Y CB -0.028 38.443 38.460 0.018 0.000 0.988 80 Y HN 0.598 nan 8.280 nan 0.000 0.546 81 A N -0.180 122.781 122.820 0.236 0.000 2.067 81 A HA -0.099 4.221 4.320 0.000 0.000 0.217 81 A C 1.725 179.407 177.584 0.164 0.000 1.156 81 A CA 1.081 53.213 52.037 0.159 0.000 0.683 81 A CB -0.206 18.857 19.000 0.104 0.000 0.808 81 A HN 0.361 nan 8.150 nan 0.000 0.455 82 N N -0.990 117.841 118.700 0.219 0.000 2.270 82 N HA 0.098 4.838 4.740 0.000 0.000 0.198 82 N C -0.297 175.365 175.510 0.253 0.000 1.117 82 N CA -0.181 52.992 53.050 0.206 0.000 0.845 82 N CB -0.066 38.513 38.487 0.154 0.000 0.980 82 N HN 0.465 nan 8.380 nan 0.000 0.486 83 F N 4.648 124.587 119.950 -0.019 0.000 2.578 83 F HA 0.116 4.644 4.527 -0.000 0.000 0.376 83 F C -1.524 174.121 175.800 -0.258 0.000 1.085 83 F CA -1.747 55.922 58.000 -0.550 0.000 1.260 83 F CB 0.417 39.114 39.000 -0.505 0.000 1.095 83 F HN 0.004 nan 8.300 nan 0.000 0.573 84 P HA -0.025 nan 4.420 nan 0.000 0.266 84 P C -1.385 175.804 177.300 -0.185 0.000 1.195 84 P CA -0.098 62.754 63.100 -0.413 0.000 0.768 84 P CB 0.474 31.878 31.700 -0.493 0.000 0.838 85 K N 2.865 123.227 120.400 -0.063 0.000 2.378 85 K HA 0.241 4.561 4.320 0.000 0.000 0.288 85 K C 0.314 176.910 176.600 -0.007 0.000 1.057 85 K CA -0.391 55.902 56.287 0.009 0.000 0.971 85 K CB 0.214 32.718 32.500 0.007 0.000 0.975 85 K HN 0.371 nan 8.250 nan 0.000 0.475 86 I N 3.385 123.979 120.570 0.041 0.000 2.365 86 I HA 0.112 4.282 4.170 0.000 0.000 0.291 86 I C 0.755 176.886 176.117 0.023 0.000 1.004 86 I CA -0.201 61.118 61.300 0.031 0.000 1.311 86 I CB 0.907 38.959 38.000 0.087 0.000 1.401 86 I HN 0.642 nan 8.210 nan 0.000 0.491 87 T N 5.372 119.932 114.554 0.010 0.000 2.886 87 T HA 0.839 5.189 4.350 0.000 0.000 0.292 87 T C -0.623 174.086 174.700 0.015 0.000 1.012 87 T CA -0.754 61.354 62.100 0.014 0.000 0.982 87 T CB 1.911 70.786 68.868 0.011 0.000 1.018 87 T HN 0.349 nan 8.240 nan 0.000 0.451 88 L N 2.719 123.955 121.223 0.021 0.000 2.376 88 L HA 0.789 5.129 4.340 0.000 0.000 0.258 88 L C -0.620 176.269 176.870 0.032 0.000 1.013 88 L CA -1.486 53.371 54.840 0.028 0.000 0.822 88 L CB 2.280 44.356 42.059 0.028 0.000 1.388 88 L HN 0.831 nan 8.230 nan 0.000 0.413 89 I N -2.536 118.059 120.570 0.041 0.000 2.828 89 I HA 0.512 4.682 4.170 0.000 0.000 0.302 89 I C -0.531 175.611 176.117 0.042 0.000 1.101 89 I CA -0.792 60.530 61.300 0.037 0.000 1.031 89 I CB 2.118 40.140 38.000 0.036 0.000 1.231 89 I HN 0.597 nan 8.210 nan 0.000 0.427 90 E N 3.032 123.252 120.200 0.034 0.000 2.415 90 E HA -0.071 4.279 4.350 0.000 0.000 0.263 90 E C -0.099 176.522 176.600 0.036 0.000 0.995 90 E CA -0.095 56.325 56.400 0.033 0.000 0.915 90 E CB 0.533 30.248 29.700 0.024 0.000 0.951 90 E HN 0.615 nan 8.360 nan 0.000 0.449 91 N N 4.352 123.076 118.700 0.040 0.000 3.127 91 N HA -0.034 4.706 4.740 0.000 0.000 0.317 91 N C 0.130 175.655 175.510 0.024 0.000 1.242 91 N CA 0.329 53.401 53.050 0.037 0.000 1.203 91 N CB 0.070 38.581 38.487 0.041 0.000 1.462 91 N HN 0.408 nan 8.380 nan 0.000 0.546 92 K N 0.295 120.708 120.400 0.022 0.000 2.211 92 K HA -0.071 4.249 4.320 0.000 0.000 0.203 92 K C 1.282 177.889 176.600 0.012 0.000 1.050 92 K CA 1.087 57.383 56.287 0.016 0.000 0.945 92 K CB 0.060 32.569 32.500 0.015 0.000 0.732 92 K HN 0.335 nan 8.250 nan 0.000 0.451 93 M N 0.977 120.585 119.600 0.013 0.000 2.446 93 M HA -0.067 4.413 4.480 0.000 0.000 0.263 93 M C 0.096 176.398 176.300 0.004 0.000 1.066 93 M CA 1.193 56.498 55.300 0.009 0.000 1.087 93 M CB -0.482 32.123 32.600 0.009 0.000 1.406 93 M HN -0.027 nan 8.290 nan 0.000 0.459 94 K N -0.348 120.055 120.400 0.005 0.000 3.071 94 K HA -0.126 4.194 4.320 0.000 0.000 0.265 94 K C -0.944 175.652 176.600 -0.008 0.000 1.060 94 K CA -0.028 56.259 56.287 0.001 0.000 0.767 94 K CB -2.465 30.035 32.500 0.000 0.000 1.241 94 K HN 0.224 nan 8.250 nan 0.000 0.486 95 V N 2.279 122.186 119.914 -0.012 0.000 2.479 95 V HA -0.006 4.114 4.120 0.000 0.000 0.281 95 V C 1.113 177.183 176.094 -0.041 0.000 1.031 95 V CA 0.748 63.030 62.300 -0.030 0.000 1.038 95 V CB 0.861 32.658 31.823 -0.044 0.000 0.981 95 V HN 0.395 nan 8.190 nan 0.000 0.478 96 D N 2.499 122.873 120.400 -0.043 0.000 2.740 96 D HA 0.193 4.833 4.640 0.000 0.000 0.301 96 D C 0.052 176.317 176.300 -0.059 0.000 1.408 96 D CA -0.314 53.658 54.000 -0.047 0.000 0.808 96 D CB 0.640 41.420 40.800 -0.033 0.000 1.128 96 D HN 0.421 nan 8.370 nan 0.000 0.465 97 E N 0.906 121.065 120.200 -0.068 0.000 2.312 97 E HA 0.326 4.676 4.350 0.000 0.000 0.267 97 E C 0.426 176.977 176.600 -0.080 0.000 0.894 97 E CA -0.780 55.584 56.400 -0.061 0.000 0.773 97 E CB 2.526 32.203 29.700 -0.038 0.000 1.241 97 E HN 0.296 nan 8.360 nan 0.000 0.432 98 M N -0.240 119.338 119.600 -0.037 0.000 2.248 98 M HA 0.333 4.813 4.480 0.000 0.000 0.337 98 M C -0.421 175.855 176.300 -0.040 0.000 1.121 98 M CA -0.293 55.005 55.300 -0.003 0.000 1.155 98 M CB 0.277 33.015 32.600 0.231 0.000 1.514 98 M HN -0.042 nan 8.290 nan 0.000 0.452 99 V N 2.531 122.365 119.914 -0.134 0.000 2.459 99 V HA 0.490 4.610 4.120 0.000 0.000 0.295 99 V C -0.153 175.995 176.094 0.089 0.000 1.029 99 V CA -0.436 61.825 62.300 -0.065 0.000 0.874 99 V CB 1.782 33.508 31.823 -0.161 0.000 0.985 99 V HN 1.031 nan 8.190 nan 0.000 0.438 100 T N 4.058 118.678 114.554 0.109 0.000 2.824 100 T HA 0.566 4.916 4.350 0.000 0.000 0.282 100 T C -0.554 174.207 174.700 0.101 0.000 0.993 100 T CA -0.437 61.745 62.100 0.137 0.000 0.967 100 T CB 1.755 70.695 68.868 0.119 0.000 0.960 100 T HN 0.317 nan 8.240 nan 0.000 0.441 101 V N 5.004 124.981 119.914 0.106 0.000 2.357 101 V HA 0.509 4.629 4.120 0.000 0.000 0.284 101 V C 0.341 176.460 176.094 0.042 0.000 1.018 101 V CA -0.934 61.408 62.300 0.070 0.000 0.841 101 V CB 0.872 32.739 31.823 0.073 0.000 0.991 101 V HN 0.827 nan 8.190 nan 0.000 0.437 102 R N 2.375 122.883 120.500 0.013 0.000 2.758 102 R HA 0.612 4.952 4.340 0.000 0.000 0.265 102 R C -0.679 175.615 176.300 -0.010 0.000 1.016 102 R CA -0.750 55.339 56.100 -0.019 0.000 1.040 102 R CB 0.890 31.154 30.300 -0.060 0.000 1.152 102 R HN 0.524 nan 8.270 nan 0.000 0.503 103 D N 0.622 121.007 120.400 -0.024 0.000 2.689 103 D HA -0.164 4.476 4.640 0.000 0.000 0.237 103 D C -0.414 175.884 176.300 -0.004 0.000 1.148 103 D CA 0.991 54.981 54.000 -0.018 0.000 0.656 103 D CB -1.037 39.754 40.800 -0.015 0.000 1.050 103 D HN 0.506 nan 8.370 nan 0.000 0.426 104 I N 0.797 121.369 120.570 0.002 0.000 2.452 104 I HA -0.029 4.141 4.170 0.000 0.000 0.287 104 I C 1.266 177.387 176.117 0.005 0.000 1.079 104 I CA 0.165 61.470 61.300 0.008 0.000 1.387 104 I CB 0.689 38.698 38.000 0.016 0.000 1.404 104 I HN -0.189 nan 8.210 nan 0.000 0.522 105 T N 7.967 122.523 114.554 0.005 0.000 2.871 105 T HA 0.187 4.537 4.350 0.000 0.000 0.296 105 T C -0.246 174.457 174.700 0.004 0.000 0.998 105 T CA 0.212 62.314 62.100 0.003 0.000 1.162 105 T CB 0.110 68.979 68.868 0.002 0.000 0.947 105 T HN 0.326 nan 8.240 nan 0.000 0.536 106 L N 4.976 126.201 121.223 0.003 0.000 2.372 106 L HA 0.541 4.881 4.340 0.000 0.000 0.274 106 L C -0.149 176.719 176.870 -0.004 0.000 0.988 106 L CA -0.514 54.328 54.840 0.003 0.000 0.833 106 L CB 1.519 43.582 42.059 0.007 0.000 1.236 106 L HN 0.716 nan 8.230 nan 0.000 0.410 107 T N 0.636 115.185 114.554 -0.008 0.000 2.791 107 T HA 0.657 5.007 4.350 0.000 0.000 0.288 107 T C -0.398 174.289 174.700 -0.021 0.000 0.999 107 T CA -0.547 61.545 62.100 -0.014 0.000 0.952 107 T CB 1.620 70.477 68.868 -0.019 0.000 0.938 107 T HN 0.485 nan 8.240 nan 0.000 0.444 108 S N 1.831 117.516 115.700 -0.024 0.000 2.806 108 S HA 0.848 5.318 4.470 0.000 0.000 0.306 108 S C -1.063 173.527 174.600 -0.016 0.000 1.167 108 S CA -0.631 57.556 58.200 -0.022 0.000 0.847 108 S CB 1.787 64.969 63.200 -0.030 0.000 1.216 108 S HN 0.844 nan 8.310 nan 0.000 0.532 109 T N 1.591 116.147 114.554 0.003 0.000 2.879 109 T HA 0.412 4.762 4.350 0.000 0.000 0.290 109 T C -0.126 174.579 174.700 0.007 0.000 0.993 109 T CA -0.549 61.562 62.100 0.017 0.000 0.975 109 T CB 0.168 69.075 68.868 0.065 0.000 0.981 109 T HN 0.937 nan 8.240 nan 0.000 0.439 110 C N 2.937 122.274 119.300 0.063 0.000 2.644 110 C HA 0.377 4.837 4.460 0.000 0.000 0.417 110 C C 1.781 176.866 174.990 0.158 0.000 1.304 110 C CA -0.517 58.577 59.018 0.126 0.000 2.035 110 C CB -0.364 27.516 27.740 0.233 0.000 2.673 110 C HN 1.071 nan 8.230 nan 0.000 0.602 111 E N 2.207 122.489 120.200 0.135 0.000 2.482 111 E HA -0.083 4.267 4.350 0.000 0.000 0.196 111 E C 1.643 178.409 176.600 0.277 0.000 1.047 111 E CA 1.095 57.625 56.400 0.216 0.000 0.869 111 E CB -0.079 29.677 29.700 0.094 0.000 0.836 111 E HN 0.881 nan 8.360 nan 0.000 0.520 112 S N 0.570 116.404 115.700 0.222 0.000 2.387 112 S HA -0.121 4.349 4.470 0.000 0.000 0.226 112 S C 1.169 175.746 174.600 -0.038 0.000 1.026 112 S CA 1.044 59.306 58.200 0.103 0.000 0.972 112 S CB -0.324 62.987 63.200 0.186 0.000 0.814 112 S HN 0.445 nan 8.310 nan 0.000 0.477 113 H N -1.221 117.969 119.070 0.200 0.000 3.233 113 H HA 0.432 4.988 4.556 0.000 0.000 0.263 113 H C -0.693 174.831 175.328 0.326 0.000 1.168 113 H CA -0.662 55.497 56.048 0.184 0.000 1.159 113 H CB 0.254 30.104 29.762 0.147 0.000 1.593 113 H HN 0.183 nan 8.280 nan 0.000 0.580 114 F N 0.366 120.417 119.950 0.168 0.000 3.091 114 F HA -0.215 4.312 4.527 0.000 0.000 0.288 114 F C -0.393 175.507 175.800 0.166 0.000 0.907 114 F CA -0.001 58.093 58.000 0.156 0.000 1.028 114 F CB -2.005 37.065 39.000 0.117 0.000 1.022 114 F HN -0.069 nan 8.300 nan 0.000 0.665 115 V N -0.725 119.362 119.914 0.289 0.000 2.881 115 V HA 0.437 4.557 4.120 0.000 0.000 0.316 115 V C 0.894 177.072 176.094 0.140 0.000 1.070 115 V CA -0.974 61.445 62.300 0.198 0.000 0.976 115 V CB 2.045 33.987 31.823 0.198 0.000 1.038 115 V HN 0.169 nan 8.190 nan 0.000 0.446 116 T N 4.293 118.914 114.554 0.111 0.000 2.933 116 T HA 0.235 4.585 4.350 0.000 0.000 0.306 116 T C -0.173 174.621 174.700 0.155 0.000 1.045 116 T CA 0.815 62.977 62.100 0.103 0.000 1.143 116 T CB -0.201 68.687 68.868 0.033 0.000 1.003 116 T HN 0.368 nan 8.240 nan 0.000 0.540 117 I N 2.915 123.507 120.570 0.036 0.000 2.439 117 I HA 0.259 4.429 4.170 0.000 0.000 0.285 117 I C -0.551 175.550 176.117 -0.027 0.000 1.021 117 I CA -0.776 60.454 61.300 -0.117 0.000 1.091 117 I CB 1.817 39.652 38.000 -0.274 0.000 1.242 117 I HN 0.525 nan 8.210 nan 0.000 0.439 118 D N 5.404 125.813 120.400 0.016 0.000 2.381 118 D HA 0.685 5.325 4.640 0.000 0.000 0.235 118 D C -0.229 176.068 176.300 -0.004 0.000 1.068 118 D CA -0.046 53.984 54.000 0.049 0.000 0.832 118 D CB 1.539 42.438 40.800 0.165 0.000 1.101 118 D HN 0.683 nan 8.370 nan 0.000 0.515 119 G N 2.250 111.045 108.800 -0.009 0.000 2.788 119 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 119 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 119 G C -1.288 173.609 174.900 -0.005 0.000 1.392 119 G CA -0.834 44.259 45.100 -0.011 0.000 0.810 119 G HN 0.346 nan 8.290 nan 0.000 0.508 120 K N -0.573 119.822 120.400 -0.008 0.000 2.468 120 K HA 0.677 4.997 4.320 0.000 0.000 0.252 120 K C -0.745 175.853 176.600 -0.004 0.000 0.932 120 K CA -0.603 55.679 56.287 -0.009 0.000 0.794 120 K CB 2.600 35.086 32.500 -0.023 0.000 1.241 120 K HN 0.736 nan 8.250 nan 0.000 0.428 121 A N 1.394 124.217 122.820 0.005 0.000 2.337 121 A HA 0.734 5.054 4.320 0.000 0.000 0.331 121 A C -0.764 176.830 177.584 0.017 0.000 1.137 121 A CA -0.529 51.518 52.037 0.018 0.000 0.807 121 A CB 1.350 20.367 19.000 0.029 0.000 1.250 121 A HN 0.534 nan 8.150 nan 0.000 0.468 122 T N 1.378 115.955 114.554 0.039 0.000 2.847 122 T HA 0.516 4.866 4.350 0.000 0.000 0.291 122 T C -0.880 173.919 174.700 0.166 0.000 0.998 122 T CA -0.252 61.877 62.100 0.048 0.000 0.967 122 T CB 1.006 69.837 68.868 -0.062 0.000 0.954 122 T HN 0.468 nan 8.240 nan 0.000 0.441 123 V N 2.645 122.641 119.914 0.137 0.000 2.459 123 V HA 0.912 5.032 4.120 0.000 0.000 0.295 123 V C -0.054 176.143 176.094 0.170 0.000 1.029 123 V CA -0.709 61.663 62.300 0.119 0.000 0.874 123 V CB 1.506 33.357 31.823 0.046 0.000 0.985 123 V HN 1.070 nan 8.190 nan 0.000 0.438 124 A N 4.637 127.502 122.820 0.074 0.000 2.475 124 A HA 1.018 5.338 4.320 0.000 0.000 0.301 124 A C -1.421 176.179 177.584 0.026 0.000 1.059 124 A CA -0.566 51.538 52.037 0.112 0.000 0.710 124 A CB 1.960 21.096 19.000 0.227 0.000 1.288 124 A HN 1.403 nan 8.150 nan 0.000 0.408 125 Y N -0.998 119.337 120.300 0.058 0.000 2.624 125 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 125 Y C -1.670 174.366 175.900 0.226 0.000 1.155 125 Y CA -1.706 56.477 58.100 0.138 0.000 1.046 125 Y CB 0.781 39.268 38.460 0.044 0.000 1.316 125 Y HN 0.512 nan 8.280 nan 0.000 0.457 126 I N 3.781 124.423 120.570 0.120 0.000 2.328 126 I HA 0.410 4.580 4.170 0.000 0.000 0.287 126 I C -2.512 173.564 176.117 -0.067 0.000 1.012 126 I CA -2.166 59.092 61.300 -0.071 0.000 1.195 126 I CB 1.622 39.618 38.000 -0.008 0.000 1.350 126 I HN 0.384 nan 8.210 nan 0.000 0.464 127 P HA 0.057 nan 4.420 nan 0.000 0.265 127 P C -0.122 177.208 177.300 0.050 0.000 1.193 127 P CA 0.048 63.146 63.100 -0.004 0.000 0.765 127 P CB 1.199 32.858 31.700 -0.068 0.000 0.823 128 K N 2.248 122.710 120.400 0.103 0.000 3.533 128 K HA 0.075 4.395 4.320 0.000 0.000 0.215 128 K C 0.755 177.388 176.600 0.056 0.000 1.143 128 K CA 0.034 56.359 56.287 0.064 0.000 1.479 128 K CB -0.017 32.525 32.500 0.069 0.000 2.075 128 K HN 0.212 nan 8.250 nan 0.000 0.476 129 D N 0.591 121.027 120.400 0.059 0.000 2.271 129 D HA 0.013 4.653 4.640 0.000 0.000 0.206 129 D C 0.259 176.593 176.300 0.057 0.000 0.967 129 D CA 0.470 54.498 54.000 0.047 0.000 0.867 129 D CB 0.607 41.429 40.800 0.036 0.000 0.960 129 D HN 0.255 nan 8.370 nan 0.000 0.509 130 S N -0.518 115.231 115.700 0.081 0.000 2.599 130 S HA 0.637 5.107 4.470 0.000 0.000 0.294 130 S C -0.541 174.150 174.600 0.151 0.000 1.094 130 S CA -0.858 57.397 58.200 0.090 0.000 0.931 130 S CB 2.772 66.012 63.200 0.067 0.000 1.093 130 S HN -0.177 nan 8.310 nan 0.000 0.488 131 V N 2.152 122.148 119.914 0.137 0.000 2.409 131 V HA 0.456 4.576 4.120 0.000 0.000 0.291 131 V C -0.133 176.042 176.094 0.136 0.000 1.020 131 V CA -0.705 61.712 62.300 0.195 0.000 0.848 131 V CB 1.262 33.163 31.823 0.131 0.000 0.990 131 V HN 0.942 nan 8.190 nan 0.000 0.430 132 I N 3.327 123.973 120.570 0.126 0.000 2.612 132 I HA 0.585 4.755 4.170 0.000 0.000 0.295 132 I C 1.151 177.295 176.117 0.044 0.000 1.011 132 I CA -0.011 61.302 61.300 0.021 0.000 1.326 132 I CB 1.177 39.112 38.000 -0.109 0.000 1.427 132 I HN 0.744 nan 8.210 nan 0.000 0.537 133 G N 6.155 114.967 108.800 0.020 0.000 2.340 133 G HA2 0.123 4.083 3.960 0.000 0.000 0.245 133 G HA3 0.123 4.083 3.960 0.000 0.000 0.245 133 G C 0.778 175.689 174.900 0.020 0.000 1.294 133 G CA -0.374 44.739 45.100 0.022 0.000 0.896 133 G HN 0.796 nan 8.290 nan 0.000 0.522 134 L N 2.379 123.625 121.223 0.037 0.000 2.013 134 L HA -0.220 4.120 4.340 0.000 0.000 0.212 134 L C 3.235 180.115 176.870 0.016 0.000 1.073 134 L CA 1.987 56.852 54.840 0.041 0.000 0.753 134 L CB -0.471 41.617 42.059 0.049 0.000 0.890 134 L HN 0.735 nan 8.230 nan 0.000 0.432 135 S N -0.735 114.968 115.700 0.006 0.000 2.419 135 S HA -0.154 4.316 4.470 0.000 0.000 0.233 135 S C 1.880 176.464 174.600 -0.027 0.000 1.016 135 S CA 0.695 58.890 58.200 -0.007 0.000 0.974 135 S CB -0.266 62.928 63.200 -0.009 0.000 0.786 135 S HN 0.299 nan 8.310 nan 0.000 0.492 136 K N 1.587 121.965 120.400 -0.036 0.000 2.209 136 K HA 0.152 4.472 4.320 0.000 0.000 0.204 136 K C 1.966 178.523 176.600 -0.070 0.000 1.048 136 K CA 0.901 57.148 56.287 -0.067 0.000 0.940 136 K CB -0.755 31.707 32.500 -0.063 0.000 0.729 136 K HN 0.521 nan 8.250 nan 0.000 0.451 137 I N 1.472 122.015 120.570 -0.046 0.000 2.252 137 I HA -0.259 3.911 4.170 0.000 0.000 0.245 137 I C 1.964 178.072 176.117 -0.015 0.000 1.102 137 I CA 0.984 62.262 61.300 -0.037 0.000 1.385 137 I CB -0.346 37.642 38.000 -0.019 0.000 1.064 137 I HN 0.244 nan 8.210 nan 0.000 0.414 138 N N 1.091 119.784 118.700 -0.011 0.000 2.058 138 N HA -0.160 4.580 4.740 0.000 0.000 0.191 138 N C 1.953 177.455 175.510 -0.013 0.000 1.037 138 N CA 1.213 54.261 53.050 -0.004 0.000 0.848 138 N CB -0.203 38.282 38.487 -0.004 0.000 1.021 138 N HN 0.395 nan 8.380 nan 0.000 0.422 139 R N 0.939 121.414 120.500 -0.042 0.000 2.091 139 R HA -0.049 4.291 4.340 0.000 0.000 0.238 139 R C 2.348 178.604 176.300 -0.075 0.000 1.136 139 R CA 0.986 57.044 56.100 -0.070 0.000 0.959 139 R CB -0.486 29.745 30.300 -0.116 0.000 0.856 139 R HN 0.261 nan 8.270 nan 0.000 0.437 140 I N 0.469 120.985 120.570 -0.089 0.000 2.226 140 I HA -0.257 3.913 4.170 0.000 0.000 0.245 140 I C 2.348 178.582 176.117 0.194 0.000 1.100 140 I CA 1.103 62.390 61.300 -0.020 0.000 1.374 140 I CB -0.234 37.766 38.000 -0.001 0.000 1.057 140 I HN -0.031 nan 8.210 nan 0.000 0.413 141 V N 0.226 120.214 119.914 0.122 0.000 2.332 141 V HA -0.289 3.831 4.120 0.000 0.000 0.248 141 V C 2.453 178.627 176.094 0.134 0.000 1.055 141 V CA 1.692 64.076 62.300 0.139 0.000 1.038 141 V CB -0.611 31.252 31.823 0.067 0.000 0.651 141 V HN 0.462 nan 8.190 nan 0.000 0.450 142 Q N -1.388 118.455 119.800 0.071 0.000 2.230 142 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 142 Q C 2.020 178.023 176.000 0.005 0.000 0.963 142 Q CA 1.386 57.206 55.803 0.028 0.000 0.866 142 Q CB -0.310 28.428 28.738 0.000 0.000 0.931 142 Q HN 0.709 nan 8.270 nan 0.000 0.452 143 F N 0.238 120.087 119.950 -0.168 0.000 2.060 143 F HA -0.197 4.330 4.527 0.000 0.000 0.295 143 F C 1.667 177.248 175.800 -0.364 0.000 1.120 143 F CA 1.317 59.111 58.000 -0.343 0.000 1.205 143 F CB -0.366 38.288 39.000 -0.578 0.000 0.986 143 F HN -0.063 nan 8.300 nan 0.000 0.470 144 F N 0.454 120.418 119.950 0.024 0.000 2.365 144 F HA 0.011 4.538 4.527 0.000 0.000 0.300 144 F C 2.473 178.205 175.800 -0.114 0.000 1.090 144 F CA 0.876 58.830 58.000 -0.076 0.000 1.408 144 F CB -1.231 37.816 39.000 0.079 0.000 1.060 144 F HN 0.093 nan 8.300 nan 0.000 0.534 145 A N -0.926 121.931 122.820 0.063 0.000 1.930 145 A HA -0.099 4.221 4.320 0.000 0.000 0.217 145 A C 1.472 179.032 177.584 -0.040 0.000 1.175 145 A CA 0.773 52.820 52.037 0.016 0.000 0.627 145 A CB -0.409 18.603 19.000 0.021 0.000 0.815 145 A HN 0.134 nan 8.150 nan 0.000 0.443 146 Q N 1.056 120.793 119.800 -0.105 0.000 3.159 146 Q HA 0.316 4.656 4.340 0.000 0.000 0.280 146 Q C -0.613 175.336 176.000 -0.084 0.000 1.403 146 Q CA 0.512 56.261 55.803 -0.091 0.000 0.957 146 Q CB -0.412 28.239 28.738 -0.145 0.000 1.729 146 Q HN 0.580 nan 8.270 nan 0.000 0.551 147 R N 0.155 120.640 120.500 -0.025 0.000 2.712 147 R HA 0.383 4.723 4.340 0.000 0.000 0.272 147 R C -2.930 173.200 176.300 -0.283 0.000 1.032 147 R CA -1.981 54.008 56.100 -0.185 0.000 0.874 147 R CB 1.242 31.399 30.300 -0.238 0.000 1.256 147 R HN 0.036 nan 8.270 nan 0.000 0.468 148 P HA 0.093 nan 4.420 nan 0.000 0.276 148 P C -0.955 176.209 177.300 -0.228 0.000 1.243 148 P CA -0.030 62.733 63.100 -0.562 0.000 0.768 148 P CB 0.815 32.062 31.700 -0.755 0.000 0.856 149 Q N 1.372 121.114 119.800 -0.097 0.000 2.496 149 Q HA 0.610 4.950 4.340 0.000 0.000 0.286 149 Q C -1.148 174.876 176.000 0.040 0.000 1.103 149 Q CA -0.920 54.869 55.803 -0.022 0.000 0.813 149 Q CB 2.546 31.282 28.738 -0.004 0.000 1.444 149 Q HN 0.080 nan 8.270 nan 0.000 0.443 150 V N 1.843 121.789 119.914 0.053 0.000 2.409 150 V HA 0.126 4.246 4.120 0.000 0.000 0.290 150 V C 1.171 177.314 176.094 0.082 0.000 1.017 150 V CA -0.307 62.042 62.300 0.081 0.000 0.841 150 V CB 1.563 33.418 31.823 0.053 0.000 1.003 150 V HN 0.783 nan 8.190 nan 0.000 0.426 151 Q N 2.782 122.662 119.800 0.134 0.000 2.133 151 Q HA -0.283 4.057 4.340 0.000 0.000 0.208 151 Q C 1.603 177.642 176.000 0.065 0.000 0.991 151 Q CA 2.695 58.567 55.803 0.115 0.000 0.867 151 Q CB 0.277 29.133 28.738 0.196 0.000 0.911 151 Q HN 0.886 nan 8.270 nan 0.000 0.417 152 E N -0.042 120.190 120.200 0.053 0.000 2.070 152 E HA -0.220 4.130 4.350 0.000 0.000 0.197 152 E C 1.920 178.529 176.600 0.016 0.000 1.004 152 E CA 1.521 57.938 56.400 0.029 0.000 0.805 152 E CB -0.213 29.500 29.700 0.021 0.000 0.744 152 E HN 0.273 nan 8.360 nan 0.000 0.451 153 R N 0.255 120.767 120.500 0.020 0.000 2.075 153 R HA -0.108 4.232 4.340 0.000 0.000 0.232 153 R C 2.229 178.526 176.300 -0.006 0.000 1.126 153 R CA 0.867 56.972 56.100 0.008 0.000 0.963 153 R CB -0.302 30.009 30.300 0.019 0.000 0.858 153 R HN 0.206 nan 8.270 nan 0.000 0.435 154 L N 1.169 122.400 121.223 0.013 0.000 2.013 154 L HA -0.180 4.160 4.340 0.000 0.000 0.212 154 L C 1.902 178.753 176.870 -0.032 0.000 1.073 154 L CA 2.298 57.145 54.840 0.012 0.000 0.753 154 L CB -1.014 41.070 42.059 0.041 0.000 0.890 154 L HN 0.189 nan 8.230 nan 0.000 0.432 155 T N -0.593 113.951 114.554 -0.016 0.000 2.684 155 T HA -0.214 4.136 4.350 0.000 0.000 0.267 155 T C 1.826 176.483 174.700 -0.071 0.000 1.036 155 T CA 1.559 63.641 62.100 -0.029 0.000 1.148 155 T CB -0.305 68.561 68.868 -0.003 0.000 0.863 155 T HN 0.409 nan 8.240 nan 0.000 0.436 156 Q N 1.279 121.040 119.800 -0.066 0.000 2.061 156 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 156 Q C 2.512 178.426 176.000 -0.143 0.000 0.984 156 Q CA 1.615 57.369 55.803 -0.081 0.000 0.846 156 Q CB -0.500 28.207 28.738 -0.052 0.000 0.902 156 Q HN 0.680 nan 8.270 nan 0.000 0.421 157 Q N 0.088 119.765 119.800 -0.204 0.000 2.061 157 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 157 Q C 2.283 177.919 176.000 -0.607 0.000 0.984 157 Q CA 1.211 56.759 55.803 -0.425 0.000 0.846 157 Q CB -0.239 28.174 28.738 -0.541 0.000 0.902 157 Q HN 0.385 nan 8.270 nan 0.000 0.421 158 I N 0.355 120.653 120.570 -0.453 0.000 2.208 158 I HA -0.284 3.885 4.170 0.000 0.000 0.245 158 I C 2.311 178.320 176.117 -0.181 0.000 1.097 158 I CA 0.629 61.757 61.300 -0.286 0.000 1.363 158 I CB -0.310 37.632 38.000 -0.097 0.000 1.051 158 I HN 0.218 nan 8.210 nan 0.000 0.413 159 L N 1.094 122.222 121.223 -0.158 0.000 1.955 159 L HA -0.236 4.104 4.340 0.000 0.000 0.213 159 L C 2.389 179.197 176.870 -0.104 0.000 1.072 159 L CA 2.053 56.817 54.840 -0.126 0.000 0.755 159 L CB -0.592 41.397 42.059 -0.117 0.000 0.888 159 L HN 0.073 nan 8.230 nan 0.000 0.432 160 I N 0.265 120.771 120.570 -0.106 0.000 2.163 160 I HA -0.281 3.889 4.170 0.000 0.000 0.243 160 I C 2.764 178.857 176.117 -0.040 0.000 1.085 160 I CA 1.545 62.804 61.300 -0.068 0.000 1.347 160 I CB -2.267 35.694 38.000 -0.063 0.000 1.044 160 I HN 0.398 nan 8.210 nan 0.000 0.408 161 A N 1.212 123.998 122.820 -0.057 0.000 1.873 161 A HA -0.197 4.123 4.320 0.000 0.000 0.218 161 A C 2.461 180.087 177.584 0.070 0.000 1.193 161 A CA 1.700 53.781 52.037 0.074 0.000 0.629 161 A CB -1.003 18.089 19.000 0.153 0.000 0.826 161 A HN 0.415 nan 8.150 nan 0.000 0.447 162 L N -0.999 120.227 121.223 0.004 0.000 2.017 162 L HA -0.263 4.077 4.340 0.000 0.000 0.208 162 L C 2.970 179.814 176.870 -0.042 0.000 1.073 162 L CA 1.678 56.496 54.840 -0.037 0.000 0.745 162 L CB -0.698 41.307 42.059 -0.091 0.000 0.894 162 L HN 0.502 nan 8.230 nan 0.000 0.432 163 Q N -0.568 119.212 119.800 -0.033 0.000 2.045 163 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 163 Q C 2.179 178.178 176.000 -0.002 0.000 0.991 163 Q CA 2.345 58.140 55.803 -0.013 0.000 0.851 163 Q CB -0.455 28.276 28.738 -0.013 0.000 0.911 163 Q HN 0.504 nan 8.270 nan 0.000 0.418 164 T N 1.714 116.269 114.554 0.002 0.000 2.607 164 T HA -0.167 4.183 4.350 0.000 0.000 0.267 164 T C 1.912 176.619 174.700 0.012 0.000 1.049 164 T CA 1.291 63.395 62.100 0.007 0.000 1.162 164 T CB -0.369 68.507 68.868 0.013 0.000 0.863 164 T HN 0.187 nan 8.240 nan 0.000 0.424 165 L N 0.190 121.428 121.223 0.025 0.000 2.131 165 L HA -0.006 4.334 4.340 0.000 0.000 0.210 165 L C 2.316 179.185 176.870 -0.002 0.000 1.092 165 L CA 1.064 55.919 54.840 0.026 0.000 0.759 165 L CB -0.505 41.587 42.059 0.054 0.000 0.903 165 L HN 0.253 nan 8.230 nan 0.000 0.435 166 L N -0.610 120.598 121.223 -0.024 0.000 2.509 166 L HA 0.167 4.507 4.340 0.000 0.000 0.222 166 L C 1.291 178.178 176.870 0.029 0.000 1.123 166 L CA 0.370 55.199 54.840 -0.018 0.000 0.856 166 L CB -0.390 41.627 42.059 -0.070 0.000 0.985 166 L HN 0.424 nan 8.230 nan 0.000 0.456 167 G N 1.379 110.192 108.800 0.021 0.000 2.314 167 G HA2 -0.237 3.723 3.960 0.000 0.000 0.292 167 G HA3 -0.237 3.723 3.960 0.000 0.000 0.292 167 G C -0.026 174.898 174.900 0.040 0.000 1.059 167 G CA 0.513 45.629 45.100 0.026 0.000 0.982 167 G HN 0.319 nan 8.290 nan 0.000 0.505 168 T N -1.065 113.517 114.554 0.047 0.000 2.942 168 T HA 0.424 4.774 4.350 0.000 0.000 0.327 168 T C 0.498 175.234 174.700 0.059 0.000 1.360 168 T CA -0.729 61.410 62.100 0.065 0.000 1.055 168 T CB 1.459 70.395 68.868 0.114 0.000 1.261 168 T HN -0.006 nan 8.240 nan 0.000 0.485 169 N N 1.175 119.909 118.700 0.057 0.000 2.422 169 N HA 0.026 4.766 4.740 0.000 0.000 0.181 169 N C 0.065 175.633 175.510 0.097 0.000 1.080 169 N CA 0.145 53.226 53.050 0.052 0.000 0.893 169 N CB 0.092 38.600 38.487 0.035 0.000 0.973 169 N HN 0.412 nan 8.380 nan 0.000 0.456 170 N N 1.166 119.953 118.700 0.146 0.000 2.971 170 N HA 0.083 4.823 4.740 0.000 0.000 0.294 170 N C -0.770 174.977 175.510 0.395 0.000 1.210 170 N CA 0.213 53.438 53.050 0.291 0.000 1.157 170 N CB 0.441 39.048 38.487 0.200 0.000 1.450 170 N HN -0.118 nan 8.380 nan 0.000 0.527 171 V N -0.185 119.819 119.914 0.151 0.000 2.925 171 V HA 0.850 4.970 4.120 0.000 0.000 0.311 171 V C -0.486 175.241 176.094 -0.611 0.000 1.104 171 V CA -1.131 61.067 62.300 -0.170 0.000 0.954 171 V CB 2.127 33.895 31.823 -0.091 0.000 1.022 171 V HN 0.401 nan 8.190 nan 0.000 0.427 172 A N 2.871 125.070 122.820 -1.035 0.000 2.422 172 A HA 0.931 5.251 4.320 0.000 0.000 0.302 172 A C -1.418 175.724 177.584 -0.737 0.000 1.041 172 A CA -0.554 50.746 52.037 -1.228 0.000 0.708 172 A CB 1.993 19.462 19.000 -2.551 0.000 1.257 172 A HN 0.764 nan 8.150 nan 0.000 0.414 173 V N 0.970 120.656 119.914 -0.380 0.000 2.656 173 V HA 0.809 4.929 4.120 0.000 0.000 0.307 173 V C -0.010 176.135 176.094 0.085 0.000 1.051 173 V CA -0.488 61.766 62.300 -0.077 0.000 0.893 173 V CB 1.912 33.690 31.823 -0.075 0.000 0.999 173 V HN 0.953 nan 8.190 nan 0.000 0.426 174 S N 4.399 120.216 115.700 0.194 0.000 2.547 174 S HA 0.830 5.300 4.470 0.000 0.000 0.281 174 S C -1.222 173.425 174.600 0.078 0.000 1.118 174 S CA -0.426 57.872 58.200 0.163 0.000 0.947 174 S CB 1.063 64.390 63.200 0.211 0.000 1.053 174 S HN 0.569 nan 8.310 nan 0.000 0.482 175 I N 3.047 123.648 120.570 0.052 0.000 2.533 175 I HA 0.403 4.573 4.170 0.000 0.000 0.290 175 I C -1.181 174.954 176.117 0.030 0.000 1.056 175 I CA -0.653 60.668 61.300 0.035 0.000 1.057 175 I CB 2.301 40.323 38.000 0.037 0.000 1.240 175 I HN 0.577 nan 8.210 nan 0.000 0.423 176 D N 4.957 125.366 120.400 0.014 0.000 2.391 176 D HA 0.776 5.416 4.640 0.000 0.000 0.245 176 D C -1.075 175.233 176.300 0.014 0.000 1.069 176 D CA -0.153 53.854 54.000 0.011 0.000 0.831 176 D CB 1.653 42.444 40.800 -0.015 0.000 1.204 176 D HN 0.700 nan 8.370 nan 0.000 0.503 177 A N 2.519 125.363 122.820 0.040 0.000 2.572 177 A HA 0.626 4.946 4.320 0.000 0.000 0.295 177 A C -1.521 176.102 177.584 0.064 0.000 1.072 177 A CA -0.694 51.359 52.037 0.026 0.000 0.691 177 A CB 1.746 20.739 19.000 -0.010 0.000 1.291 177 A HN 0.397 nan 8.150 nan 0.000 0.404 178 V N 2.878 122.779 119.914 -0.022 0.000 2.398 178 V HA 0.345 4.465 4.120 0.000 0.000 0.286 178 V C -0.449 175.562 176.094 -0.140 0.000 1.026 178 V CA -0.384 61.865 62.300 -0.086 0.000 0.868 178 V CB 1.163 32.848 31.823 -0.230 0.000 0.982 178 V HN 0.852 nan 8.190 nan 0.000 0.443 179 H N 5.305 124.265 119.070 -0.183 0.000 2.597 179 H HA 0.202 4.758 4.556 -0.000 0.000 0.303 179 H C -0.164 175.064 175.328 -0.168 0.000 1.057 179 H CA -0.203 55.786 56.048 -0.100 0.000 1.261 179 H CB 1.200 30.938 29.762 -0.041 0.000 1.397 179 H HN 0.661 nan 8.280 nan 0.000 0.461 180 Y N 1.103 121.438 120.300 0.057 0.000 2.483 180 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 180 Y C 2.622 178.526 175.900 0.007 0.000 1.143 180 Y CA 0.804 58.922 58.100 0.030 0.000 1.289 180 Y CB -0.139 38.330 38.460 0.015 0.000 0.983 180 Y HN 0.679 nan 8.280 nan 0.000 0.556 181 C N -3.234 116.127 119.300 0.101 0.000 2.522 181 C HA 0.136 4.596 4.460 0.000 0.000 0.271 181 C C 1.957 176.890 174.990 -0.095 0.000 1.425 181 C CA -0.042 58.931 59.018 -0.075 0.000 1.751 181 C CB -1.445 26.175 27.740 -0.199 0.000 1.775 181 C HN 0.261 nan 8.230 nan 0.000 0.557 182 V N 0.536 120.436 119.914 -0.024 0.000 2.908 182 V HA 0.043 4.163 4.120 0.000 0.000 0.240 182 V C 2.743 178.813 176.094 -0.040 0.000 1.117 182 V CA 1.446 63.720 62.300 -0.043 0.000 1.133 182 V CB -0.470 31.324 31.823 -0.047 0.000 0.857 182 V HN 0.485 nan 8.190 nan 0.000 0.478 183 K N 1.111 121.477 120.400 -0.058 0.000 2.021 183 K HA 0.033 4.353 4.320 0.000 0.000 0.205 183 K C 1.666 178.287 176.600 0.035 0.000 1.047 183 K CA 1.455 57.707 56.287 -0.059 0.000 0.943 183 K CB -0.154 32.210 32.500 -0.227 0.000 0.725 183 K HN 0.391 nan 8.250 nan 0.000 0.439 184 A N 1.217 124.111 122.820 0.123 0.000 2.415 184 A HA 0.160 4.480 4.320 0.000 0.000 0.248 184 A C 0.289 177.916 177.584 0.072 0.000 1.299 184 A CA -0.356 51.764 52.037 0.139 0.000 0.899 184 A CB -0.019 19.122 19.000 0.235 0.000 0.997 184 A HN 0.273 nan 8.150 nan 0.000 0.506 185 R N -2.613 117.907 120.500 0.033 0.000 2.741 185 R HA 0.448 4.788 4.340 0.000 0.000 0.276 185 R C 0.701 176.991 176.300 -0.017 0.000 1.028 185 R CA 0.253 56.356 56.100 0.005 0.000 0.865 185 R CB 0.004 30.295 30.300 -0.016 0.000 1.268 185 R HN 1.016 nan 8.270 nan 0.000 0.475 186 G N 2.234 111.028 108.800 -0.010 0.000 2.646 186 G HA2 -0.408 3.552 3.960 0.000 0.000 0.324 186 G HA3 -0.408 3.552 3.960 0.000 0.000 0.324 186 G C 0.698 175.597 174.900 -0.002 0.000 1.195 186 G CA 0.751 45.847 45.100 -0.006 0.000 0.976 186 G HN 0.617 nan 8.290 nan 0.000 0.546 187 I N 2.434 122.999 120.570 -0.008 0.000 2.614 187 I HA 0.118 4.288 4.170 0.000 0.000 0.258 187 I C 1.620 177.733 176.117 -0.006 0.000 1.189 187 I CA 1.548 62.844 61.300 -0.006 0.000 1.462 187 I CB -0.432 37.561 38.000 -0.012 0.000 1.092 187 I HN 0.516 nan 8.210 nan 0.000 0.442 188 R N 1.416 121.913 120.500 -0.006 0.000 3.264 188 R HA -0.215 4.125 4.340 0.000 0.000 0.251 188 R C -0.330 175.967 176.300 -0.005 0.000 0.971 188 R CA 0.717 56.818 56.100 0.001 0.000 0.658 188 R CB -2.120 28.187 30.300 0.011 0.000 1.095 188 R HN 0.414 nan 8.270 nan 0.000 0.443 189 D N -0.016 120.374 120.400 -0.017 0.000 2.365 189 D HA 0.262 4.902 4.640 0.000 0.000 0.237 189 D C 1.037 177.320 176.300 -0.029 0.000 1.190 189 D CA 0.511 54.498 54.000 -0.021 0.000 0.867 189 D CB 0.998 41.781 40.800 -0.028 0.000 1.050 189 D HN 0.379 nan 8.370 nan 0.000 0.491 190 A N 2.900 125.710 122.820 -0.016 0.000 2.119 190 A HA -0.106 4.214 4.320 0.000 0.000 0.217 190 A C 1.863 179.433 177.584 -0.024 0.000 1.153 190 A CA 1.685 53.713 52.037 -0.015 0.000 0.692 190 A CB -0.155 18.848 19.000 0.005 0.000 0.799 190 A HN 0.621 nan 8.150 nan 0.000 0.458 191 T N -2.564 111.977 114.554 -0.021 0.000 3.034 191 T HA 0.138 4.488 4.350 0.000 0.000 0.248 191 T C 1.228 175.913 174.700 -0.024 0.000 1.040 191 T CA 0.597 62.686 62.100 -0.018 0.000 1.107 191 T CB -0.755 68.108 68.868 -0.007 0.000 0.932 191 T HN 0.558 nan 8.240 nan 0.000 0.474 192 S N 1.508 117.189 115.700 -0.031 0.000 2.576 192 S HA 0.641 5.111 4.470 0.000 0.000 0.272 192 S C -0.047 174.532 174.600 -0.034 0.000 1.352 192 S CA -0.363 57.819 58.200 -0.031 0.000 1.021 192 S CB 0.670 63.850 63.200 -0.034 0.000 0.887 192 S HN 1.040 nan 8.310 nan 0.000 0.542 193 A N 1.169 123.977 122.820 -0.021 0.000 2.587 193 A HA 0.727 5.047 4.320 0.000 0.000 0.293 193 A C -0.493 177.092 177.584 0.002 0.000 1.087 193 A CA -0.902 51.132 52.037 -0.005 0.000 0.692 193 A CB 1.456 20.452 19.000 -0.007 0.000 1.291 193 A HN 0.842 nan 8.150 nan 0.000 0.407 194 T N 1.709 116.281 114.554 0.031 0.000 2.807 194 T HA 0.663 5.013 4.350 0.000 0.000 0.279 194 T C -0.523 174.199 174.700 0.037 0.000 0.993 194 T CA -0.194 61.917 62.100 0.020 0.000 0.970 194 T CB 1.448 70.311 68.868 -0.009 0.000 0.950 194 T HN 0.627 nan 8.240 nan 0.000 0.441 195 T N 3.106 117.673 114.554 0.022 0.000 2.807 195 T HA 0.705 5.055 4.350 0.000 0.000 0.279 195 T C -0.010 174.709 174.700 0.032 0.000 0.993 195 T CA -0.842 61.274 62.100 0.026 0.000 0.970 195 T CB 1.272 70.149 68.868 0.015 0.000 0.950 195 T HN 0.760 nan 8.240 nan 0.000 0.441 196 T N -0.456 114.123 114.554 0.042 0.000 2.900 196 T HA 0.831 5.181 4.350 0.000 0.000 0.295 196 T C -0.446 174.287 174.700 0.054 0.000 1.044 196 T CA -0.957 61.169 62.100 0.042 0.000 0.995 196 T CB 1.844 70.736 68.868 0.040 0.000 1.072 196 T HN 0.655 nan 8.240 nan 0.000 0.473 197 T N -1.134 113.453 114.554 0.055 0.000 2.909 197 T HA 0.726 5.076 4.350 0.000 0.000 0.299 197 T C -0.843 173.872 174.700 0.026 0.000 1.073 197 T CA -0.855 61.288 62.100 0.071 0.000 0.999 197 T CB 1.737 70.681 68.868 0.127 0.000 1.098 197 T HN 0.590 nan 8.240 nan 0.000 0.477 198 S N 2.285 117.975 115.700 -0.016 0.000 2.774 198 S HA 0.482 4.952 4.470 0.000 0.000 0.297 198 S C -0.541 173.986 174.600 -0.122 0.000 1.143 198 S CA -0.781 57.387 58.200 -0.054 0.000 1.090 198 S CB 0.295 63.456 63.200 -0.065 0.000 1.019 198 S HN 0.657 nan 8.310 nan 0.000 0.482 199 L N 3.016 124.187 121.223 -0.086 0.000 2.272 199 L HA 0.698 5.038 4.340 0.000 0.000 0.289 199 L C 0.785 177.631 176.870 -0.041 0.000 1.032 199 L CA -0.521 54.255 54.840 -0.106 0.000 0.810 199 L CB 1.257 43.316 42.059 -0.000 0.000 1.205 199 L HN 0.698 nan 8.230 nan 0.000 0.422 200 G N 1.049 109.824 108.800 -0.041 0.000 2.432 200 G HA2 0.568 4.528 3.960 0.000 0.000 0.331 200 G HA3 0.568 4.528 3.960 0.000 0.000 0.331 200 G C 0.387 175.376 174.900 0.148 0.000 1.170 200 G CA 0.115 45.234 45.100 0.033 0.000 0.943 200 G HN 0.867 nan 8.290 nan 0.000 0.483 201 G N 0.191 109.042 108.800 0.085 0.000 2.685 201 G HA2 -0.349 3.611 3.960 0.000 0.000 0.329 201 G HA3 -0.349 3.611 3.960 0.000 0.000 0.329 201 G C 1.469 176.390 174.900 0.035 0.000 1.271 201 G CA 0.776 45.915 45.100 0.065 0.000 1.003 201 G HN 1.020 nan 8.290 nan 0.000 0.549 202 L N -0.222 120.980 121.223 -0.034 0.000 2.127 202 L HA -0.041 4.299 4.340 0.000 0.000 0.211 202 L C 2.886 179.635 176.870 -0.202 0.000 1.089 202 L CA 1.721 56.461 54.840 -0.166 0.000 0.757 202 L CB -0.461 41.418 42.059 -0.300 0.000 0.899 202 L HN 0.429 nan 8.230 nan 0.000 0.434 203 F N -0.091 119.818 119.950 -0.069 0.000 2.365 203 F HA -0.180 4.347 4.527 0.000 0.000 0.300 203 F C 2.459 178.221 175.800 -0.064 0.000 1.090 203 F CA 1.075 59.023 58.000 -0.086 0.000 1.408 203 F CB -0.194 38.690 39.000 -0.194 0.000 1.060 203 F HN -0.018 nan 8.300 nan 0.000 0.534 204 K N -0.092 120.371 120.400 0.106 0.000 2.172 204 K HA 0.065 4.385 4.320 0.000 0.000 0.203 204 K C 2.075 178.680 176.600 0.009 0.000 1.040 204 K CA 1.185 57.504 56.287 0.053 0.000 0.974 204 K CB -0.362 32.162 32.500 0.041 0.000 0.857 204 K HN -0.070 nan 8.250 nan 0.000 0.464 205 S N -0.036 115.657 115.700 -0.011 0.000 2.338 205 S HA -0.044 4.426 4.470 0.000 0.000 0.218 205 S C 0.878 175.443 174.600 -0.058 0.000 1.032 205 S CA 0.924 59.104 58.200 -0.032 0.000 0.999 205 S CB -0.385 62.794 63.200 -0.035 0.000 0.905 205 S HN 0.327 nan 8.310 nan 0.000 0.439 206 S N 1.378 117.025 115.700 -0.087 0.000 2.422 206 S HA 0.189 4.659 4.470 0.000 0.000 0.283 206 S C 0.798 175.316 174.600 -0.136 0.000 1.163 206 S CA -0.554 57.581 58.200 -0.110 0.000 1.054 206 S CB 0.893 64.013 63.200 -0.133 0.000 0.967 206 S HN 0.425 nan 8.310 nan 0.000 0.499 207 Q N 4.115 123.820 119.800 -0.159 0.000 2.226 207 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 207 Q C 1.798 177.627 176.000 -0.285 0.000 0.975 207 Q CA 1.895 57.520 55.803 -0.297 0.000 0.866 207 Q CB -0.123 28.438 28.738 -0.296 0.000 0.915 207 Q HN 0.898 nan 8.270 nan 0.000 0.440 208 N N -0.814 117.797 118.700 -0.148 0.000 2.039 208 N HA -0.150 4.590 4.740 0.000 0.000 0.193 208 N C 1.473 176.947 175.510 -0.060 0.000 1.044 208 N CA 2.481 55.484 53.050 -0.078 0.000 0.847 208 N CB -0.427 38.022 38.487 -0.063 0.000 1.030 208 N HN 0.099 nan 8.380 nan 0.000 0.422 209 T N 0.300 114.785 114.554 -0.115 0.000 2.708 209 T HA -0.156 4.194 4.350 0.000 0.000 0.266 209 T C 1.833 176.520 174.700 -0.022 0.000 1.037 209 T CA 1.306 63.308 62.100 -0.164 0.000 1.146 209 T CB -0.387 68.258 68.868 -0.371 0.000 0.865 209 T HN 0.316 nan 8.240 nan 0.000 0.435 210 R N 0.428 120.924 120.500 -0.007 0.000 2.094 210 R HA -0.180 4.160 4.340 0.000 0.000 0.239 210 R C 2.202 178.694 176.300 0.321 0.000 1.137 210 R CA 2.029 58.225 56.100 0.161 0.000 0.943 210 R CB -0.428 29.874 30.300 0.003 0.000 0.850 210 R HN 0.632 nan 8.270 nan 0.000 0.433 211 H N -0.796 118.355 119.070 0.134 0.000 2.495 211 H HA -0.014 4.542 4.556 -0.000 0.000 0.287 211 H C 1.864 177.261 175.328 0.115 0.000 1.033 211 H CA 0.809 56.926 56.048 0.115 0.000 1.307 211 H CB 0.257 30.060 29.762 0.069 0.000 1.401 211 H HN 0.473 nan 8.280 nan 0.000 0.555 212 E N 0.576 120.918 120.200 0.238 0.000 2.047 212 E HA -0.171 4.179 4.350 0.000 0.000 0.191 212 E C 1.667 178.394 176.600 0.211 0.000 0.987 212 E CA 0.931 57.437 56.400 0.178 0.000 0.799 212 E CB -0.065 29.716 29.700 0.136 0.000 0.752 212 E HN 0.350 nan 8.360 nan 0.000 0.449 213 F N 1.593 121.654 119.950 0.186 0.000 2.075 213 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 213 F C 1.928 177.789 175.800 0.102 0.000 1.113 213 F CA 1.330 59.445 58.000 0.191 0.000 1.218 213 F CB -0.220 38.979 39.000 0.332 0.000 0.984 213 F HN -0.097 nan 8.300 nan 0.000 0.472 214 L N 0.258 121.566 121.223 0.140 0.000 2.079 214 L HA -0.228 4.112 4.340 0.000 0.000 0.210 214 L C 2.718 179.526 176.870 -0.103 0.000 1.081 214 L CA 1.819 56.647 54.840 -0.020 0.000 0.752 214 L CB -0.872 41.281 42.059 0.157 0.000 0.896 214 L HN 0.193 nan 8.230 nan 0.000 0.433 215 R N 0.756 121.242 120.500 -0.023 0.000 2.081 215 R HA -0.159 4.181 4.340 0.000 0.000 0.235 215 R C 2.322 178.599 176.300 -0.039 0.000 1.131 215 R CA 1.429 57.528 56.100 -0.002 0.000 0.960 215 R CB -0.231 30.099 30.300 0.050 0.000 0.856 215 R HN 0.298 nan 8.270 nan 0.000 0.436 216 A N 1.110 123.828 122.820 -0.169 0.000 1.972 216 A HA 0.029 4.349 4.320 0.000 0.000 0.219 216 A C 1.009 178.178 177.584 -0.692 0.000 1.169 216 A CA 0.776 52.565 52.037 -0.414 0.000 0.635 216 A CB -0.359 18.462 19.000 -0.299 0.000 0.810 216 A HN 0.172 nan 8.150 nan 0.000 0.446 217 V N 0.361 119.952 119.914 -0.540 0.000 2.720 217 V HA 0.160 4.280 4.120 0.000 0.000 0.307 217 V C 0.832 176.775 176.094 -0.252 0.000 1.071 217 V CA 0.797 62.826 62.300 -0.452 0.000 1.199 217 V CB -0.328 31.240 31.823 -0.425 0.000 0.900 217 V HN 0.869 nan 8.190 nan 0.000 0.494 218 R N 3.502 123.887 120.500 -0.190 0.000 2.288 218 R HA -0.173 4.167 4.340 0.000 0.000 0.345 218 R C -1.282 175.115 176.300 0.161 0.000 1.094 218 R CA 0.596 56.660 56.100 -0.058 0.000 0.897 218 R CB -1.799 28.473 30.300 -0.047 0.000 2.636 218 R HN 0.866 nan 8.270 nan 0.000 0.491 219 H N 4.014 123.034 119.070 -0.083 0.000 2.887 219 H HA 0.278 4.834 4.556 0.000 0.000 0.300 219 H C -0.472 174.846 175.328 -0.017 0.000 1.038 219 H CA -0.650 55.380 56.048 -0.030 0.000 1.352 219 H CB 0.680 30.428 29.762 -0.023 0.000 1.473 219 H HN 0.360 nan 8.280 nan 0.000 0.503 220 H N 3.919 123.029 119.070 0.066 0.000 3.217 220 H HA -0.080 4.476 4.556 0.000 0.000 0.272 220 H C 0.303 175.646 175.328 0.025 0.000 0.929 220 H CA 0.848 56.914 56.048 0.030 0.000 1.425 220 H CB -0.324 29.441 29.762 0.005 0.000 1.505 220 H HN 0.792 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.787 118.700 0.145 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.112 53.050 0.103 0.000 0.885 221 N CB 0.000 38.557 38.487 0.117 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667