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 1fbx_1_K DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N 1.473 117.181 115.700 0.014 0.000 5.689 2 S HA 0.355 4.825 4.470 -0.000 0.000 0.127 2 S C -0.850 173.761 174.600 0.018 0.000 1.086 2 S CA 0.058 58.268 58.200 0.017 0.000 1.406 2 S CB -0.129 63.078 63.200 0.012 0.000 2.070 2 S HN 0.254 nan 8.310 nan 0.000 0.631 3 L N 2.136 123.362 121.223 0.006 0.000 2.279 3 L HA 0.727 5.067 4.340 -0.000 0.000 0.262 3 L C -0.333 176.530 176.870 -0.011 0.000 1.019 3 L CA -0.753 54.085 54.840 -0.002 0.000 0.823 3 L CB 2.102 44.142 42.059 -0.031 0.000 1.358 3 L HN 0.565 nan 8.230 nan 0.000 0.432 4 S N -1.042 114.646 115.700 -0.019 0.000 2.638 4 S HA 0.409 4.879 4.470 -0.000 0.000 0.298 4 S C 0.530 175.099 174.600 -0.052 0.000 1.111 4 S CA -0.820 57.368 58.200 -0.019 0.000 1.027 4 S CB 2.070 65.276 63.200 0.011 0.000 1.064 4 S HN 0.623 nan 8.310 nan 0.000 0.525 5 K N 0.908 121.286 120.400 -0.037 0.000 2.015 5 K HA -0.229 4.091 4.320 -0.000 0.000 0.220 5 K C 1.900 178.450 176.600 -0.084 0.000 1.055 5 K CA 2.377 58.635 56.287 -0.049 0.000 0.951 5 K CB -0.473 32.011 32.500 -0.026 0.000 0.725 5 K HN 0.661 nan 8.250 nan 0.000 0.449 6 E N 0.383 120.541 120.200 -0.070 0.000 2.070 6 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 6 E C 1.933 178.320 176.600 -0.355 0.000 1.004 6 E CA 1.620 57.950 56.400 -0.116 0.000 0.805 6 E CB -0.373 29.343 29.700 0.028 0.000 0.744 6 E HN 0.404 nan 8.360 nan 0.000 0.451 7 A N 0.880 123.453 122.820 -0.411 0.000 1.908 7 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 7 A C 2.378 179.660 177.584 -0.504 0.000 1.181 7 A CA 2.149 53.800 52.037 -0.643 0.000 0.627 7 A CB -0.964 17.856 19.000 -0.300 0.000 0.818 7 A HN 0.294 nan 8.150 nan 0.000 0.445 8 A N -0.259 122.388 122.820 -0.288 0.000 1.883 8 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 8 A C 2.213 179.683 177.584 -0.189 0.000 1.186 8 A CA 1.539 53.456 52.037 -0.199 0.000 0.624 8 A CB -0.685 18.244 19.000 -0.118 0.000 0.822 8 A HN 0.476 nan 8.150 nan 0.000 0.444 9 L N -0.518 120.598 121.223 -0.179 0.000 1.971 9 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 9 L C 2.627 179.407 176.870 -0.150 0.000 1.072 9 L CA 1.774 56.530 54.840 -0.140 0.000 0.758 9 L CB -0.690 41.304 42.059 -0.110 0.000 0.889 9 L HN 0.285 nan 8.230 nan 0.000 0.433 10 V N -0.728 119.062 119.914 -0.206 0.000 2.282 10 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 10 V C 2.453 178.504 176.094 -0.072 0.000 1.057 10 V CA 2.252 64.482 62.300 -0.116 0.000 1.032 10 V CB -0.879 30.847 31.823 -0.163 0.000 0.645 10 V HN 0.531 nan 8.190 nan 0.000 0.447 11 H N 0.661 119.500 119.070 -0.385 0.000 2.290 11 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 11 H C 2.298 177.523 175.328 -0.171 0.000 1.087 11 H CA 2.425 58.229 56.048 -0.406 0.000 1.291 11 H CB -0.193 29.100 29.762 -0.781 0.000 1.369 11 H HN 0.545 nan 8.280 nan 0.000 0.492 12 E N -0.113 119.905 120.200 -0.303 0.000 2.038 12 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 12 E C 2.448 178.940 176.600 -0.179 0.000 1.000 12 E CA 0.921 57.156 56.400 -0.275 0.000 0.803 12 E CB -0.302 29.299 29.700 -0.165 0.000 0.750 12 E HN 0.581 nan 8.360 nan 0.000 0.448 13 A N 1.399 124.150 122.820 -0.116 0.000 1.896 13 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 13 A C 2.233 179.785 177.584 -0.053 0.000 1.206 13 A CA 1.570 53.567 52.037 -0.068 0.000 0.647 13 A CB -0.906 18.068 19.000 -0.043 0.000 0.828 13 A HN 0.183 nan 8.150 nan 0.000 0.455 14 L N -0.729 120.474 121.223 -0.032 0.000 2.093 14 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 14 L C 2.547 179.402 176.870 -0.026 0.000 1.085 14 L CA 1.090 55.937 54.840 0.012 0.000 0.755 14 L CB -0.426 41.717 42.059 0.139 0.000 0.904 14 L HN 0.297 nan 8.230 nan 0.000 0.435 15 V N -0.145 119.701 119.914 -0.113 0.000 2.358 15 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 15 V C 2.747 178.793 176.094 -0.081 0.000 1.047 15 V CA 1.656 63.882 62.300 -0.124 0.000 1.035 15 V CB -0.929 30.742 31.823 -0.252 0.000 0.658 15 V HN 0.465 nan 8.190 nan 0.000 0.452 16 A N 0.393 123.162 122.820 -0.086 0.000 1.892 16 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 16 A C 2.293 179.854 177.584 -0.039 0.000 1.188 16 A CA 2.239 54.240 52.037 -0.059 0.000 0.631 16 A CB -0.529 18.437 19.000 -0.058 0.000 0.822 16 A HN 0.458 nan 8.150 nan 0.000 0.447 17 R N -1.437 119.043 120.500 -0.034 0.000 2.237 17 R HA 0.164 4.504 4.340 -0.000 0.000 0.219 17 R C 1.339 177.631 176.300 -0.015 0.000 1.080 17 R CA 0.902 56.989 56.100 -0.022 0.000 0.995 17 R CB -0.431 29.857 30.300 -0.020 0.000 0.875 17 R HN 0.950 nan 8.270 nan 0.000 0.462 18 G N -0.275 108.517 108.800 -0.014 0.000 2.142 18 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.225 18 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.225 18 G C 0.307 175.212 174.900 0.008 0.000 1.015 18 G CA 0.109 45.207 45.100 -0.003 0.000 0.716 18 G HN 0.317 nan 8.290 nan 0.000 0.508 19 L N -0.477 120.755 121.223 0.014 0.000 2.693 19 L HA 0.342 4.682 4.340 -0.000 0.000 0.235 19 L C 1.216 178.125 176.870 0.066 0.000 1.127 19 L CA -0.392 54.464 54.840 0.026 0.000 0.914 19 L CB 0.186 42.249 42.059 0.006 0.000 1.193 19 L HN 0.125 nan 8.230 nan 0.000 0.502 20 E N 0.960 121.214 120.200 0.090 0.000 2.392 20 E HA 0.117 4.467 4.350 -0.000 0.000 0.256 20 E C -0.100 176.575 176.600 0.125 0.000 1.145 20 E CA 0.118 56.617 56.400 0.165 0.000 0.929 20 E CB 0.957 30.779 29.700 0.204 0.000 0.998 20 E HN -0.025 nan 8.360 nan 0.000 0.442 21 T N 3.583 118.221 114.554 0.141 0.000 2.901 21 T HA 0.161 4.511 4.350 -0.000 0.000 0.301 21 T C -2.214 172.523 174.700 0.061 0.000 1.012 21 T CA -1.001 61.142 62.100 0.071 0.000 1.135 21 T CB 0.338 69.226 68.868 0.033 0.000 0.936 21 T HN 0.144 nan 8.240 nan 0.000 0.539 22 P HA 0.204 nan 4.420 nan 0.000 0.260 22 P C -1.085 176.227 177.300 0.020 0.000 1.207 22 P CA -0.157 62.960 63.100 0.028 0.000 0.780 22 P CB 0.178 31.887 31.700 0.015 0.000 0.789 23 L N 4.349 125.595 121.223 0.039 0.000 2.362 23 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 23 L C 0.517 177.404 176.870 0.027 0.000 1.002 23 L CA -0.683 54.176 54.840 0.030 0.000 0.818 23 L CB 1.880 43.974 42.059 0.060 0.000 1.298 23 L HN 0.223 nan 8.230 nan 0.000 0.420 24 R N 2.113 122.618 120.500 0.009 0.000 2.474 24 R HA 0.555 4.895 4.340 -0.000 0.000 0.295 24 R C -2.141 174.160 176.300 0.002 0.000 0.980 24 R CA -1.643 54.459 56.100 0.003 0.000 0.934 24 R CB 1.023 31.316 30.300 -0.011 0.000 1.101 24 R HN 0.394 nan 8.270 nan 0.000 0.469 25 P HA -0.001 nan 4.420 nan 0.000 0.262 25 P C -2.045 175.239 177.300 -0.027 0.000 1.182 25 P CA -0.777 62.325 63.100 0.002 0.000 0.761 25 P CB 0.351 32.054 31.700 0.005 0.000 0.795 26 P HA -0.225 nan 4.420 nan 0.000 0.217 26 P C 0.675 177.886 177.300 -0.148 0.000 1.151 26 P CA 1.283 64.339 63.100 -0.074 0.000 0.849 26 P CB 0.095 31.770 31.700 -0.042 0.000 0.787 27 V N -4.333 115.525 119.914 -0.093 0.000 0.633 27 V HA -0.266 3.854 4.120 -0.000 0.000 0.092 27 V C 0.319 176.392 176.094 -0.034 0.000 1.488 27 V CA 1.793 64.041 62.300 -0.088 0.000 3.279 27 V CB -1.907 29.816 31.823 -0.167 0.000 0.541 27 V HN 0.433 nan 8.190 nan 0.000 0.547 28 H N 1.289 120.373 119.070 0.022 0.000 2.524 28 H HA 0.742 5.298 4.556 -0.000 0.000 0.353 28 H C -0.391 174.951 175.328 0.023 0.000 1.136 28 H CA -0.753 55.307 56.048 0.021 0.000 1.193 28 H CB 0.702 30.476 29.762 0.019 0.000 1.558 28 H HN 0.557 nan 8.280 nan 0.000 0.515 29 E N 2.783 123.112 120.200 0.215 0.000 1.943 29 E HA -0.056 4.294 4.350 -0.000 0.000 0.254 29 E C -0.443 176.283 176.600 0.211 0.000 1.239 29 E CA 0.059 56.551 56.400 0.152 0.000 1.027 29 E CB -0.147 29.610 29.700 0.095 0.000 1.087 29 E HN 0.522 nan 8.360 nan 0.000 0.437 30 M N 3.118 122.856 119.600 0.231 0.000 2.108 30 M HA 0.056 4.536 4.480 -0.000 0.000 0.347 30 M C -0.239 176.131 176.300 0.116 0.000 1.326 30 M CA -0.534 54.897 55.300 0.218 0.000 1.126 30 M CB 0.443 33.189 32.600 0.244 0.000 1.606 30 M HN 0.119 nan 8.290 nan 0.000 0.462 31 D N 3.643 124.098 120.400 0.092 0.000 2.730 31 D HA -0.143 4.497 4.640 -0.000 0.000 0.225 31 D C 0.737 177.077 176.300 0.066 0.000 1.107 31 D CA 0.773 54.812 54.000 0.066 0.000 0.837 31 D CB 0.686 41.516 40.800 0.051 0.000 1.171 31 D HN 0.686 nan 8.370 nan 0.000 0.498 32 N N 2.579 121.315 118.700 0.059 0.000 2.166 32 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 32 N C 1.033 176.582 175.510 0.064 0.000 1.019 32 N CA 1.006 54.093 53.050 0.062 0.000 0.856 32 N CB 0.030 38.550 38.487 0.055 0.000 0.993 32 N HN 0.594 nan 8.380 nan 0.000 0.426 33 E N -1.127 119.107 120.200 0.056 0.000 2.268 33 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 33 E C 1.497 178.128 176.600 0.051 0.000 0.995 33 E CA 0.973 57.406 56.400 0.054 0.000 0.836 33 E CB 0.009 29.735 29.700 0.044 0.000 0.763 33 E HN 0.281 nan 8.360 nan 0.000 0.491 34 T N 0.437 115.023 114.554 0.053 0.000 2.851 34 T HA -0.030 4.320 4.350 -0.000 0.000 0.262 34 T C 1.738 176.479 174.700 0.068 0.000 1.043 34 T CA 0.636 62.767 62.100 0.052 0.000 1.140 34 T CB 0.004 68.907 68.868 0.057 0.000 0.872 34 T HN 0.093 nan 8.240 nan 0.000 0.446 35 R N 1.126 121.676 120.500 0.083 0.000 2.096 35 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 35 R C 2.490 178.854 176.300 0.107 0.000 1.127 35 R CA 1.040 57.200 56.100 0.100 0.000 0.968 35 R CB -0.130 30.229 30.300 0.099 0.000 0.861 35 R HN 0.354 nan 8.270 nan 0.000 0.440 36 K N 0.449 120.907 120.400 0.096 0.000 2.057 36 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 36 K C 2.298 178.943 176.600 0.075 0.000 1.049 36 K CA 1.836 58.184 56.287 0.101 0.000 0.931 36 K CB -0.070 32.494 32.500 0.106 0.000 0.714 36 K HN 0.204 nan 8.250 nan 0.000 0.440 37 S N 1.127 116.852 115.700 0.042 0.000 2.428 37 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 37 S C 2.045 176.650 174.600 0.009 0.000 1.014 37 S CA 0.610 58.807 58.200 -0.006 0.000 0.957 37 S CB -0.410 62.771 63.200 -0.032 0.000 0.784 37 S HN 0.153 nan 8.310 nan 0.000 0.499 38 L N 0.722 121.976 121.223 0.052 0.000 2.072 38 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 38 L C 2.554 179.515 176.870 0.152 0.000 1.079 38 L CA 1.113 55.998 54.840 0.074 0.000 0.752 38 L CB -0.509 41.628 42.059 0.129 0.000 0.906 38 L HN 0.300 nan 8.230 nan 0.000 0.436 39 I N -0.132 120.542 120.570 0.173 0.000 2.202 39 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 39 I C 2.795 178.986 176.117 0.123 0.000 1.091 39 I CA 1.145 62.565 61.300 0.201 0.000 1.368 39 I CB -0.518 37.596 38.000 0.190 0.000 1.058 39 I HN 0.186 nan 8.210 nan 0.000 0.410 40 A N 1.059 123.916 122.820 0.063 0.000 1.978 40 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 40 A C 2.392 179.976 177.584 0.000 0.000 1.170 40 A CA 1.969 54.018 52.037 0.019 0.000 0.636 40 A CB -1.352 17.637 19.000 -0.018 0.000 0.810 40 A HN 0.495 nan 8.150 nan 0.000 0.448 41 G N -1.490 107.300 108.800 -0.018 0.000 2.414 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 41 G C 1.527 176.369 174.900 -0.097 0.000 1.188 41 G CA 0.983 46.028 45.100 -0.091 0.000 0.783 41 G HN 0.665 nan 8.290 nan 0.000 0.537 42 H N -0.330 118.751 119.070 0.019 0.000 2.387 42 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 42 H C 2.769 178.110 175.328 0.021 0.000 1.090 42 H CA 1.233 57.296 56.048 0.025 0.000 1.332 42 H CB -0.070 29.717 29.762 0.041 0.000 1.386 42 H HN 0.176 nan 8.280 nan 0.000 0.516 43 M N 0.309 119.988 119.600 0.131 0.000 2.117 43 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 43 M C 2.301 178.624 176.300 0.040 0.000 1.065 43 M CA 1.160 56.501 55.300 0.068 0.000 1.114 43 M CB -1.171 31.439 32.600 0.017 0.000 1.361 43 M HN 0.169 nan 8.290 nan 0.000 0.408 44 T N 0.543 115.109 114.554 0.020 0.000 2.665 44 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 44 T C 1.722 176.427 174.700 0.010 0.000 1.035 44 T CA 1.511 63.613 62.100 0.003 0.000 1.151 44 T CB -0.260 68.597 68.868 -0.017 0.000 0.862 44 T HN 0.448 nan 8.240 nan 0.000 0.438 45 E N 0.736 120.944 120.200 0.013 0.000 2.058 45 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 45 E C 2.324 178.945 176.600 0.035 0.000 0.997 45 E CA 1.093 57.505 56.400 0.021 0.000 0.801 45 E CB -0.412 29.305 29.700 0.030 0.000 0.746 45 E HN 0.504 nan 8.360 nan 0.000 0.450 46 I N 0.785 121.387 120.570 0.053 0.000 2.208 46 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 46 I C 2.669 178.806 176.117 0.034 0.000 1.097 46 I CA 1.205 62.535 61.300 0.048 0.000 1.363 46 I CB -0.222 37.814 38.000 0.060 0.000 1.051 46 I HN 0.130 nan 8.210 nan 0.000 0.413 47 M N -0.319 119.298 119.600 0.028 0.000 2.099 47 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 47 M C 2.368 178.677 176.300 0.015 0.000 1.067 47 M CA 1.817 57.129 55.300 0.020 0.000 1.124 47 M CB -0.399 32.209 32.600 0.014 0.000 1.353 47 M HN 0.221 nan 8.290 nan 0.000 0.410 48 Q N 0.217 120.024 119.800 0.013 0.000 2.181 48 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 48 Q C 2.040 178.047 176.000 0.012 0.000 0.980 48 Q CA 1.144 56.952 55.803 0.009 0.000 0.862 48 Q CB -0.273 28.468 28.738 0.005 0.000 0.905 48 Q HN 0.542 nan 8.270 nan 0.000 0.429 49 L N 0.250 121.483 121.223 0.016 0.000 2.141 49 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 49 L C 1.863 178.743 176.870 0.016 0.000 1.094 49 L CA 0.762 55.613 54.840 0.017 0.000 0.763 49 L CB -0.099 41.974 42.059 0.022 0.000 0.908 49 L HN 0.260 nan 8.230 nan 0.000 0.437 50 L N -0.273 120.960 121.223 0.018 0.000 2.599 50 L HA 0.016 4.356 4.340 -0.000 0.000 0.230 50 L C 0.454 177.332 176.870 0.013 0.000 1.141 50 L CA -0.034 54.816 54.840 0.017 0.000 0.877 50 L CB -0.345 41.726 42.059 0.020 0.000 1.009 50 L HN 0.377 nan 8.230 nan 0.000 0.447 51 N N -0.446 118.261 118.700 0.011 0.000 2.782 51 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 51 N C -0.113 175.401 175.510 0.007 0.000 1.101 51 N CA 0.740 53.795 53.050 0.008 0.000 0.764 51 N CB -1.549 36.943 38.487 0.008 0.000 1.122 51 N HN 0.276 nan 8.380 nan 0.000 0.561 52 L N 0.555 121.783 121.223 0.008 0.000 2.436 52 L HA 0.192 4.532 4.340 -0.000 0.000 0.265 52 L C 1.029 177.902 176.870 0.004 0.000 1.168 52 L CA -0.180 54.663 54.840 0.006 0.000 0.815 52 L CB 0.469 42.533 42.059 0.007 0.000 1.109 52 L HN -0.037 nan 8.230 nan 0.000 0.462 53 D N 2.666 123.067 120.400 0.003 0.000 2.468 53 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 53 D C 0.848 177.148 176.300 0.001 0.000 1.155 53 D CA -0.075 53.925 54.000 0.001 0.000 0.924 53 D CB 0.829 41.630 40.800 0.001 0.000 1.029 53 D HN 0.399 nan 8.370 nan 0.000 0.515 54 L N 2.491 123.714 121.223 0.000 0.000 2.633 54 L HA -0.059 4.281 4.340 -0.000 0.000 0.235 54 L C 2.123 178.993 176.870 -0.001 0.000 1.163 54 L CA 0.423 55.262 54.840 -0.000 0.000 0.859 54 L CB -0.099 41.958 42.059 -0.002 0.000 0.973 54 L HN 0.361 nan 8.230 nan 0.000 0.451 55 A N -1.068 121.751 122.820 -0.001 0.000 2.178 55 A HA -0.075 4.245 4.320 -0.000 0.000 0.211 55 A C 0.745 178.329 177.584 -0.001 0.000 1.157 55 A CA -0.052 51.984 52.037 -0.002 0.000 0.780 55 A CB -0.334 18.664 19.000 -0.002 0.000 0.828 55 A HN 0.358 nan 8.150 nan 0.000 0.476 56 D N 0.363 120.762 120.400 -0.001 0.000 2.414 56 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 56 D C 1.003 177.303 176.300 -0.001 0.000 1.129 56 D CA 0.427 54.426 54.000 -0.001 0.000 0.885 56 D CB 0.757 41.556 40.800 -0.001 0.000 1.198 56 D HN 0.331 nan 8.370 nan 0.000 0.437 57 D N 1.378 121.778 120.400 -0.001 0.000 2.263 57 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 57 D C 1.480 177.779 176.300 -0.003 0.000 0.971 57 D CA 0.773 54.772 54.000 -0.001 0.000 0.867 57 D CB -0.276 40.523 40.800 -0.002 0.000 0.929 57 D HN 0.227 nan 8.370 nan 0.000 0.492 58 S N -1.003 114.695 115.700 -0.004 0.000 2.478 58 S HA 0.149 4.619 4.470 -0.000 0.000 0.222 58 S C 1.758 176.354 174.600 -0.005 0.000 1.008 58 S CA -0.158 58.039 58.200 -0.006 0.000 0.928 58 S CB -0.087 63.109 63.200 -0.007 0.000 0.781 58 S HN 0.274 nan 8.310 nan 0.000 0.518 59 L N 0.634 121.855 121.223 -0.003 0.000 2.616 59 L HA 0.303 4.643 4.340 -0.000 0.000 0.229 59 L C 2.121 178.992 176.870 0.002 0.000 1.110 59 L CA 0.105 54.944 54.840 -0.002 0.000 0.884 59 L CB -0.272 41.787 42.059 -0.001 0.000 1.115 59 L HN 0.387 nan 8.230 nan 0.000 0.481 60 M N 0.239 119.841 119.600 0.004 0.000 2.065 60 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 60 M C 1.554 177.868 176.300 0.023 0.000 1.071 60 M CA 1.839 57.145 55.300 0.010 0.000 1.109 60 M CB 0.127 32.733 32.600 0.009 0.000 1.313 60 M HN 0.041 nan 8.290 nan 0.000 0.408 61 E N -0.002 120.215 120.200 0.028 0.000 2.403 61 E HA 0.014 4.364 4.350 -0.000 0.000 0.187 61 E C 1.496 178.121 176.600 0.043 0.000 1.073 61 E CA 0.254 56.691 56.400 0.061 0.000 0.888 61 E CB -0.101 29.631 29.700 0.053 0.000 1.035 61 E HN 0.557 nan 8.360 nan 0.000 0.471 62 T N 1.156 115.719 114.554 0.016 0.000 2.614 62 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 62 T C -0.875 173.823 174.700 -0.003 0.000 1.055 62 T CA 1.247 63.343 62.100 -0.006 0.000 1.162 62 T CB -0.924 67.937 68.868 -0.011 0.000 0.863 62 T HN 0.170 nan 8.240 nan 0.000 0.414 63 P HA -0.181 nan 4.420 nan 0.000 0.217 63 P C 1.241 178.569 177.300 0.047 0.000 1.151 63 P CA 1.289 64.392 63.100 0.005 0.000 0.849 63 P CB -0.070 31.634 31.700 0.007 0.000 0.787 64 H N -0.321 118.719 119.070 -0.051 0.000 2.357 64 H HA 0.039 4.595 4.556 0.000 0.000 0.301 64 H C 1.989 177.281 175.328 -0.061 0.000 1.082 64 H CA 1.547 57.568 56.048 -0.045 0.000 1.342 64 H CB -0.290 29.453 29.762 -0.032 0.000 1.389 64 H HN -0.023 nan 8.280 nan 0.000 0.511 65 R N -0.351 120.130 120.500 -0.031 0.000 2.075 65 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 65 R C 2.637 178.862 176.300 -0.125 0.000 1.126 65 R CA 1.464 57.494 56.100 -0.117 0.000 0.963 65 R CB -0.140 30.101 30.300 -0.098 0.000 0.858 65 R HN 0.323 nan 8.270 nan 0.000 0.435 66 I N 0.647 121.127 120.570 -0.149 0.000 2.179 66 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 66 I C 2.625 178.502 176.117 -0.400 0.000 1.088 66 I CA 1.304 62.413 61.300 -0.318 0.000 1.357 66 I CB -0.542 37.249 38.000 -0.349 0.000 1.051 66 I HN 0.212 nan 8.210 nan 0.000 0.409 67 A N 0.746 123.451 122.820 -0.192 0.000 1.883 67 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 67 A C 2.411 180.002 177.584 0.012 0.000 1.186 67 A CA 2.022 54.022 52.037 -0.061 0.000 0.624 67 A CB -0.546 18.489 19.000 0.058 0.000 0.822 67 A HN 0.357 nan 8.150 nan 0.000 0.444 68 K N -0.999 119.398 120.400 -0.005 0.000 2.155 68 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 68 K C 2.114 178.703 176.600 -0.019 0.000 1.052 68 K CA 1.243 57.527 56.287 -0.006 0.000 0.948 68 K CB -0.206 32.251 32.500 -0.071 0.000 0.728 68 K HN 0.587 nan 8.250 nan 0.000 0.448 69 M N -0.111 119.455 119.600 -0.056 0.000 2.067 69 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 69 M C 1.468 177.772 176.300 0.007 0.000 1.069 69 M CA 1.614 56.883 55.300 -0.052 0.000 1.117 69 M CB -0.214 32.339 32.600 -0.079 0.000 1.334 69 M HN 0.084 nan 8.290 nan 0.000 0.407 70 Y N 0.361 120.564 120.300 -0.163 0.000 2.081 70 Y HA -0.211 4.339 4.550 -0.000 0.000 0.280 70 Y C 2.599 178.509 175.900 0.016 0.000 1.163 70 Y CA 1.594 59.595 58.100 -0.165 0.000 1.135 70 Y CB -1.439 37.093 38.460 0.120 0.000 0.970 70 Y HN 0.110 nan 8.280 nan 0.000 0.498 71 V N -0.209 119.842 119.914 0.230 0.000 2.407 71 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 71 V C 1.610 177.751 176.094 0.078 0.000 1.041 71 V CA 1.965 64.361 62.300 0.159 0.000 1.040 71 V CB -0.385 31.523 31.823 0.142 0.000 0.671 71 V HN 0.240 nan 8.190 nan 0.000 0.455 72 D N -0.919 119.507 120.400 0.042 0.000 2.305 72 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 72 D C 1.724 178.012 176.300 -0.020 0.000 0.974 72 D CA 0.591 54.596 54.000 0.010 0.000 0.871 72 D CB 0.506 41.306 40.800 -0.001 0.000 0.947 72 D HN 0.584 nan 8.370 nan 0.000 0.516 73 E N 0.027 120.199 120.200 -0.047 0.000 2.831 73 E HA 0.175 4.525 4.350 -0.000 0.000 0.254 73 E C 2.044 178.557 176.600 -0.144 0.000 1.015 73 E CA -0.312 56.035 56.400 -0.088 0.000 1.016 73 E CB 0.047 29.689 29.700 -0.096 0.000 2.665 73 E HN 0.028 nan 8.360 nan 0.000 0.583 74 I N -0.302 120.118 120.570 -0.250 0.000 2.502 74 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 74 I C 0.868 176.768 176.117 -0.361 0.000 1.172 74 I CA 1.579 62.645 61.300 -0.391 0.000 1.430 74 I CB -0.075 37.565 38.000 -0.600 0.000 1.086 74 I HN 0.029 nan 8.210 nan 0.000 0.440 75 F N 1.356 121.205 119.950 -0.168 0.000 2.688 75 F HA 0.241 4.768 4.527 0.000 0.000 0.310 75 F C 2.456 178.138 175.800 -0.197 0.000 1.098 75 F CA -0.218 57.649 58.000 -0.223 0.000 1.228 75 F CB -0.611 38.248 39.000 -0.235 0.000 1.042 75 F HN 0.143 nan 8.300 nan 0.000 0.557 76 S N -0.469 115.222 115.700 -0.014 0.000 2.465 76 S HA -0.127 4.343 4.470 -0.000 0.000 0.241 76 S C 2.173 176.686 174.600 -0.146 0.000 1.000 76 S CA 1.227 59.399 58.200 -0.047 0.000 0.964 76 S CB -0.913 62.266 63.200 -0.037 0.000 0.763 76 S HN 0.354 nan 8.310 nan 0.000 0.512 77 G N 0.693 109.299 108.800 -0.325 0.000 2.848 77 G HA2 0.236 4.196 3.960 -0.000 0.000 0.208 77 G HA3 0.236 4.196 3.960 -0.000 0.000 0.208 77 G C 1.100 175.497 174.900 -0.839 0.000 1.152 77 G CA 0.053 44.637 45.100 -0.860 0.000 0.789 77 G HN 0.548 nan 8.290 nan 0.000 0.531 78 L N -0.377 120.611 121.223 -0.391 0.000 2.418 78 L HA 0.169 4.509 4.340 -0.000 0.000 0.218 78 L C 0.455 177.197 176.870 -0.214 0.000 1.125 78 L CA 0.176 54.841 54.840 -0.292 0.000 0.835 78 L CB 0.298 42.257 42.059 -0.166 0.000 0.953 78 L HN 0.041 nan 8.230 nan 0.000 0.454 79 D N -1.019 119.301 120.400 -0.134 0.000 2.427 79 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 79 D C 0.461 176.808 176.300 0.078 0.000 1.076 79 D CA -0.552 53.439 54.000 -0.015 0.000 0.849 79 D CB 0.814 41.630 40.800 0.026 0.000 1.052 79 D HN 0.026 nan 8.370 nan 0.000 0.515 80 Y N 1.994 122.380 120.300 0.144 0.000 2.736 80 Y HA -0.102 4.448 4.550 -0.000 0.000 0.298 80 Y C 2.144 178.087 175.900 0.071 0.000 1.156 80 Y CA 0.691 58.873 58.100 0.137 0.000 1.384 80 Y CB 0.001 38.437 38.460 -0.041 0.000 0.976 80 Y HN 0.555 nan 8.280 nan 0.000 0.556 81 A N -0.455 122.471 122.820 0.176 0.000 2.238 81 A HA -0.019 4.301 4.320 -0.000 0.000 0.208 81 A C 1.502 179.145 177.584 0.098 0.000 1.177 81 A CA 0.670 52.775 52.037 0.112 0.000 0.804 81 A CB -0.136 18.911 19.000 0.079 0.000 0.823 81 A HN 0.363 nan 8.150 nan 0.000 0.482 82 N N -1.332 117.447 118.700 0.132 0.000 2.177 82 N HA 0.128 4.868 4.740 -0.000 0.000 0.218 82 N C -0.467 175.045 175.510 0.004 0.000 1.182 82 N CA -0.253 52.857 53.050 0.100 0.000 0.882 82 N CB 0.185 38.760 38.487 0.147 0.000 1.052 82 N HN 0.430 nan 8.380 nan 0.000 0.519 83 F N 5.219 125.007 119.950 -0.271 0.000 2.578 83 F HA 0.135 4.662 4.527 0.000 0.000 0.381 83 F C -1.517 174.087 175.800 -0.328 0.000 1.069 83 F CA -1.670 55.915 58.000 -0.691 0.000 1.231 83 F CB 0.442 39.108 39.000 -0.557 0.000 1.086 83 F HN -0.009 nan 8.300 nan 0.000 0.564 84 P HA -0.037 nan 4.420 nan 0.000 0.266 84 P C -1.321 175.871 177.300 -0.180 0.000 1.195 84 P CA -0.120 62.753 63.100 -0.377 0.000 0.768 84 P CB 0.451 31.892 31.700 -0.432 0.000 0.838 85 K N 2.864 123.220 120.400 -0.074 0.000 2.416 85 K HA 0.253 4.573 4.320 -0.000 0.000 0.283 85 K C 0.278 176.871 176.600 -0.012 0.000 1.037 85 K CA -0.259 56.024 56.287 -0.008 0.000 0.995 85 K CB 0.221 32.715 32.500 -0.009 0.000 0.938 85 K HN 0.377 nan 8.250 nan 0.000 0.475 86 I N 3.328 123.917 120.570 0.032 0.000 2.336 86 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 86 I C 0.603 176.733 176.117 0.021 0.000 0.991 86 I CA -0.379 60.938 61.300 0.029 0.000 1.227 86 I CB 1.130 39.176 38.000 0.076 0.000 1.366 86 I HN 0.680 nan 8.210 nan 0.000 0.466 87 T N 5.720 120.280 114.554 0.010 0.000 2.829 87 T HA 0.826 5.176 4.350 -0.000 0.000 0.280 87 T C -0.681 174.028 174.700 0.015 0.000 0.999 87 T CA -0.721 61.387 62.100 0.012 0.000 0.983 87 T CB 1.604 70.478 68.868 0.009 0.000 0.968 87 T HN 0.371 nan 8.240 nan 0.000 0.446 88 L N 4.329 125.564 121.223 0.020 0.000 2.439 88 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 88 L C 0.097 176.985 176.870 0.031 0.000 0.972 88 L CA -1.233 53.623 54.840 0.027 0.000 0.836 88 L CB 1.851 43.925 42.059 0.025 0.000 1.255 88 L HN 0.765 nan 8.230 nan 0.000 0.404 89 I N -1.516 119.077 120.570 0.039 0.000 3.110 89 I HA 0.472 4.642 4.170 -0.000 0.000 0.314 89 I C 0.245 176.386 176.117 0.041 0.000 1.020 89 I CA -0.621 60.700 61.300 0.036 0.000 1.169 89 I CB 0.962 38.985 38.000 0.037 0.000 1.437 89 I HN 0.687 nan 8.210 nan 0.000 0.595 90 E N 2.081 122.302 120.200 0.035 0.000 2.343 90 E HA 0.024 4.374 4.350 -0.000 0.000 0.269 90 E C -0.264 176.360 176.600 0.039 0.000 1.047 90 E CA -0.551 55.869 56.400 0.034 0.000 0.874 90 E CB 0.764 30.479 29.700 0.026 0.000 1.033 90 E HN 0.642 nan 8.360 nan 0.000 0.409 91 N N 3.196 121.921 118.700 0.042 0.000 3.254 91 N HA 0.001 4.741 4.740 -0.000 0.000 0.308 91 N C 0.096 175.623 175.510 0.028 0.000 1.281 91 N CA 0.204 53.279 53.050 0.042 0.000 1.212 91 N CB 0.065 38.580 38.487 0.047 0.000 1.478 91 N HN 0.422 nan 8.380 nan 0.000 0.548 92 K N 0.310 120.725 120.400 0.025 0.000 2.026 92 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 92 K C 1.301 177.910 176.600 0.015 0.000 1.048 92 K CA 1.444 57.742 56.287 0.018 0.000 0.929 92 K CB -0.061 32.449 32.500 0.017 0.000 0.713 92 K HN 0.317 nan 8.250 nan 0.000 0.439 93 M N 1.347 120.957 119.600 0.016 0.000 2.706 93 M HA -0.050 4.430 4.480 -0.000 0.000 0.253 93 M C -0.228 176.077 176.300 0.008 0.000 1.063 93 M CA 1.081 56.388 55.300 0.011 0.000 1.067 93 M CB -0.818 31.789 32.600 0.012 0.000 1.423 93 M HN 0.008 nan 8.290 nan 0.000 0.530 94 K N -0.571 119.835 120.400 0.010 0.000 3.148 94 K HA -0.133 4.187 4.320 -0.000 0.000 0.267 94 K C -0.747 175.853 176.600 -0.000 0.000 0.996 94 K CA -0.059 56.232 56.287 0.007 0.000 0.737 94 K CB -2.433 30.070 32.500 0.004 0.000 1.308 94 K HN 0.239 nan 8.250 nan 0.000 0.470 95 V N 2.120 122.033 119.914 -0.003 0.000 2.673 95 V HA -0.039 4.081 4.120 -0.000 0.000 0.303 95 V C 1.436 177.515 176.094 -0.026 0.000 1.046 95 V CA 1.060 63.349 62.300 -0.018 0.000 1.126 95 V CB 0.899 32.703 31.823 -0.032 0.000 0.934 95 V HN 0.588 nan 8.190 nan 0.000 0.487 96 D N 1.728 122.109 120.400 -0.032 0.000 2.562 96 D HA 0.126 4.766 4.640 -0.000 0.000 0.246 96 D C 0.138 176.410 176.300 -0.047 0.000 1.347 96 D CA -0.314 53.664 54.000 -0.036 0.000 0.800 96 D CB 0.776 41.560 40.800 -0.026 0.000 1.111 96 D HN 0.406 nan 8.370 nan 0.000 0.508 97 E N 1.232 121.403 120.200 -0.049 0.000 2.222 97 E HA 0.333 4.683 4.350 -0.000 0.000 0.267 97 E C 0.635 177.201 176.600 -0.056 0.000 0.963 97 E CA -0.718 55.658 56.400 -0.040 0.000 0.837 97 E CB 2.191 31.878 29.700 -0.021 0.000 1.183 97 E HN 0.291 nan 8.360 nan 0.000 0.403 98 M N -0.371 119.224 119.600 -0.009 0.000 2.245 98 M HA 0.312 4.792 4.480 -0.000 0.000 0.330 98 M C -0.456 175.826 176.300 -0.029 0.000 1.098 98 M CA -0.306 55.008 55.300 0.023 0.000 1.172 98 M CB 0.356 33.100 32.600 0.241 0.000 1.467 98 M HN -0.047 nan 8.290 nan 0.000 0.454 99 V N 2.454 122.283 119.914 -0.143 0.000 2.459 99 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 99 V C -0.134 176.002 176.094 0.070 0.000 1.029 99 V CA -0.401 61.840 62.300 -0.098 0.000 0.874 99 V CB 1.928 33.596 31.823 -0.257 0.000 0.985 99 V HN 1.054 nan 8.190 nan 0.000 0.438 100 T N 3.782 118.407 114.554 0.117 0.000 2.861 100 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 100 T C -0.720 174.067 174.700 0.144 0.000 1.003 100 T CA -0.469 61.733 62.100 0.170 0.000 0.977 100 T CB 1.893 70.870 68.868 0.181 0.000 0.996 100 T HN 0.310 nan 8.240 nan 0.000 0.448 101 V N 4.312 124.319 119.914 0.156 0.000 2.409 101 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 101 V C 0.097 176.261 176.094 0.117 0.000 1.020 101 V CA -0.927 61.445 62.300 0.120 0.000 0.848 101 V CB 1.363 33.255 31.823 0.115 0.000 0.990 101 V HN 0.855 nan 8.190 nan 0.000 0.430 102 R N 2.359 122.920 120.500 0.101 0.000 2.778 102 R HA 0.637 4.977 4.340 -0.000 0.000 0.277 102 R C -1.029 175.318 176.300 0.078 0.000 0.977 102 R CA -0.731 55.438 56.100 0.114 0.000 0.950 102 R CB 1.350 31.768 30.300 0.197 0.000 1.165 102 R HN 0.553 nan 8.270 nan 0.000 0.474 103 D N 1.283 121.724 120.400 0.068 0.000 2.746 103 D HA -0.150 4.490 4.640 -0.000 0.000 0.241 103 D C -0.501 175.813 176.300 0.024 0.000 1.140 103 D CA 0.953 54.974 54.000 0.035 0.000 0.707 103 D CB -0.975 39.843 40.800 0.029 0.000 1.034 103 D HN 0.518 nan 8.370 nan 0.000 0.423 104 I N 0.705 121.293 120.570 0.030 0.000 2.352 104 I HA 0.016 4.186 4.170 -0.000 0.000 0.290 104 I C 1.194 177.318 176.117 0.012 0.000 1.036 104 I CA -0.136 61.178 61.300 0.025 0.000 1.336 104 I CB 0.924 38.945 38.000 0.036 0.000 1.407 104 I HN -0.171 nan 8.210 nan 0.000 0.497 105 T N 8.023 122.579 114.554 0.003 0.000 2.831 105 T HA 0.173 4.523 4.350 -0.000 0.000 0.291 105 T C -0.252 174.446 174.700 -0.003 0.000 0.981 105 T CA 0.245 62.342 62.100 -0.005 0.000 1.174 105 T CB 0.016 68.878 68.868 -0.010 0.000 0.929 105 T HN 0.345 nan 8.240 nan 0.000 0.532 106 L N 4.968 126.187 121.223 -0.006 0.000 2.372 106 L HA 0.583 4.923 4.340 -0.000 0.000 0.274 106 L C -0.366 176.492 176.870 -0.019 0.000 0.988 106 L CA -0.501 54.334 54.840 -0.007 0.000 0.833 106 L CB 1.487 43.547 42.059 0.002 0.000 1.236 106 L HN 0.682 nan 8.230 nan 0.000 0.410 107 T N 0.904 115.441 114.554 -0.028 0.000 2.841 107 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 107 T C -0.418 174.250 174.700 -0.053 0.000 1.000 107 T CA -0.630 61.447 62.100 -0.039 0.000 0.977 107 T CB 1.958 70.799 68.868 -0.045 0.000 0.979 107 T HN 0.550 nan 8.240 nan 0.000 0.446 108 S N 0.910 116.573 115.700 -0.062 0.000 2.880 108 S HA 0.824 5.294 4.470 -0.000 0.000 0.308 108 S C -1.428 173.131 174.600 -0.068 0.000 1.195 108 S CA -0.683 57.476 58.200 -0.069 0.000 0.866 108 S CB 1.430 64.593 63.200 -0.062 0.000 1.254 108 S HN 0.910 nan 8.310 nan 0.000 0.571 109 T N 1.483 116.005 114.554 -0.054 0.000 2.881 109 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 109 T C -0.189 174.508 174.700 -0.004 0.000 1.000 109 T CA -0.528 61.554 62.100 -0.029 0.000 0.978 109 T CB 0.454 69.296 68.868 -0.044 0.000 0.997 109 T HN 1.007 nan 8.240 nan 0.000 0.443 110 C N 3.168 122.513 119.300 0.075 0.000 2.629 110 C HA 0.354 4.814 4.460 -0.000 0.000 0.410 110 C C 1.750 176.823 174.990 0.139 0.000 1.339 110 C CA -0.514 58.576 59.018 0.119 0.000 1.810 110 C CB -0.730 27.178 27.740 0.280 0.000 2.549 110 C HN 1.085 nan 8.230 nan 0.000 0.589 111 E N 1.150 121.364 120.200 0.023 0.000 2.516 111 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 111 E C 0.950 177.674 176.600 0.206 0.000 1.069 111 E CA 1.082 57.551 56.400 0.114 0.000 0.876 111 E CB -0.417 29.289 29.700 0.009 0.000 0.843 111 E HN 0.983 nan 8.360 nan 0.000 0.530 112 H N -0.488 118.624 119.070 0.070 0.000 2.547 112 H HA 0.167 4.723 4.556 -0.000 0.000 0.272 112 H C 0.705 175.696 175.328 -0.563 0.000 0.971 112 H CA 0.760 56.644 56.048 -0.273 0.000 1.245 112 H CB 0.418 29.936 29.762 -0.406 0.000 1.440 112 H HN 0.399 nan 8.280 nan 0.000 0.540 113 H N -2.115 117.143 119.070 0.313 0.000 3.566 113 H HA 0.038 4.594 4.556 0.000 0.000 0.259 113 H C -0.224 175.329 175.328 0.376 0.000 1.184 113 H CA -0.144 56.050 56.048 0.244 0.000 1.107 113 H CB 0.624 30.501 29.762 0.192 0.000 1.726 113 H HN 0.108 nan 8.280 nan 0.000 0.743 114 F N 1.294 121.368 119.950 0.207 0.000 3.084 114 F HA -0.234 4.293 4.527 0.000 0.000 0.286 114 F C 0.243 176.147 175.800 0.174 0.000 0.855 114 F CA 0.012 58.121 58.000 0.181 0.000 1.091 114 F CB -2.086 37.014 39.000 0.168 0.000 1.177 114 F HN -0.055 nan 8.300 nan 0.000 0.542 115 V N -0.655 119.450 119.914 0.318 0.000 2.973 115 V HA 0.373 4.493 4.120 -0.000 0.000 0.314 115 V C 1.083 177.257 176.094 0.133 0.000 1.066 115 V CA -0.711 61.709 62.300 0.201 0.000 1.021 115 V CB 1.714 33.651 31.823 0.191 0.000 1.076 115 V HN 0.140 nan 8.190 nan 0.000 0.462 116 T N 3.179 117.788 114.554 0.091 0.000 2.928 116 T HA 0.319 4.669 4.350 -0.000 0.000 0.305 116 T C -0.143 174.650 174.700 0.154 0.000 1.035 116 T CA 0.595 62.736 62.100 0.068 0.000 1.145 116 T CB -0.087 68.757 68.868 -0.039 0.000 0.963 116 T HN 0.366 nan 8.240 nan 0.000 0.545 117 I N 3.222 123.806 120.570 0.023 0.000 2.437 117 I HA 0.221 4.391 4.170 -0.000 0.000 0.279 117 I C -0.416 175.672 176.117 -0.048 0.000 1.028 117 I CA -0.641 60.588 61.300 -0.118 0.000 1.142 117 I CB 1.302 39.117 38.000 -0.308 0.000 1.266 117 I HN 0.534 nan 8.210 nan 0.000 0.461 118 D N 5.010 125.435 120.400 0.042 0.000 2.233 118 D HA 0.710 5.350 4.640 -0.000 0.000 0.240 118 D C -0.034 176.264 176.300 -0.003 0.000 1.074 118 D CA 0.072 54.104 54.000 0.053 0.000 0.838 118 D CB 1.485 42.390 40.800 0.175 0.000 1.124 118 D HN 0.628 nan 8.370 nan 0.000 0.475 119 G N 1.984 110.775 108.800 -0.015 0.000 2.731 119 G HA2 0.567 4.527 3.960 -0.000 0.000 0.309 119 G HA3 0.567 4.527 3.960 -0.000 0.000 0.309 119 G C -1.389 173.503 174.900 -0.014 0.000 1.273 119 G CA -0.731 44.359 45.100 -0.017 0.000 0.798 119 G HN 0.371 nan 8.290 nan 0.000 0.509 120 K N -0.978 119.416 120.400 -0.010 0.000 2.469 120 K HA 0.802 5.122 4.320 -0.000 0.000 0.254 120 K C -0.790 175.816 176.600 0.010 0.000 0.939 120 K CA -0.179 56.105 56.287 -0.005 0.000 0.812 120 K CB 2.348 34.837 32.500 -0.018 0.000 1.301 120 K HN 0.947 nan 8.250 nan 0.000 0.433 121 A N 1.182 124.015 122.820 0.021 0.000 2.386 121 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 121 A C -1.103 176.513 177.584 0.054 0.000 1.068 121 A CA -0.603 51.457 52.037 0.038 0.000 0.743 121 A CB 1.483 20.508 19.000 0.041 0.000 1.258 121 A HN 0.522 nan 8.150 nan 0.000 0.429 122 T N 1.564 116.164 114.554 0.076 0.000 2.792 122 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 122 T C -0.717 174.092 174.700 0.181 0.000 0.990 122 T CA -0.275 61.890 62.100 0.109 0.000 0.960 122 T CB 1.141 70.042 68.868 0.054 0.000 0.939 122 T HN 0.515 nan 8.240 nan 0.000 0.439 123 V N 2.247 122.261 119.914 0.167 0.000 2.680 123 V HA 0.954 5.074 4.120 -0.000 0.000 0.309 123 V C -0.348 175.861 176.094 0.192 0.000 1.052 123 V CA -0.765 61.618 62.300 0.137 0.000 0.908 123 V CB 1.813 33.684 31.823 0.080 0.000 1.001 123 V HN 1.095 nan 8.190 nan 0.000 0.431 124 A N 3.845 126.725 122.820 0.101 0.000 2.549 124 A HA 0.972 5.292 4.320 -0.000 0.000 0.297 124 A C -1.597 176.055 177.584 0.113 0.000 1.061 124 A CA -0.538 51.594 52.037 0.158 0.000 0.690 124 A CB 1.909 21.057 19.000 0.246 0.000 1.287 124 A HN 1.429 nan 8.150 nan 0.000 0.402 125 Y N -0.872 119.485 120.300 0.094 0.000 2.655 125 Y HA 0.830 5.380 4.550 0.000 0.000 0.336 125 Y C -1.369 174.677 175.900 0.243 0.000 1.154 125 Y CA -1.917 56.289 58.100 0.177 0.000 1.055 125 Y CB 1.001 39.515 38.460 0.090 0.000 1.295 125 Y HN 0.509 nan 8.280 nan 0.000 0.465 126 I N 3.092 123.772 120.570 0.183 0.000 2.382 126 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 126 I C -2.585 173.551 176.117 0.032 0.000 1.007 126 I CA -2.199 59.079 61.300 -0.036 0.000 1.142 126 I CB 1.677 39.665 38.000 -0.021 0.000 1.289 126 I HN 0.369 nan 8.210 nan 0.000 0.453 127 P HA 0.076 nan 4.420 nan 0.000 0.268 127 P C -0.208 177.146 177.300 0.089 0.000 1.208 127 P CA -0.010 63.160 63.100 0.118 0.000 0.777 127 P CB 1.319 33.050 31.700 0.052 0.000 0.875 128 K N 1.218 121.685 120.400 0.112 0.000 4.450 128 K HA 0.126 4.446 4.320 -0.000 0.000 0.247 128 K C 0.817 177.453 176.600 0.060 0.000 1.242 128 K CA -0.231 56.097 56.287 0.067 0.000 1.820 128 K CB -0.085 32.454 32.500 0.065 0.000 2.701 128 K HN 0.147 nan 8.250 nan 0.000 0.569 129 D N 0.743 121.177 120.400 0.056 0.000 2.249 129 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 129 D C 0.136 176.469 176.300 0.055 0.000 0.962 129 D CA 0.624 54.652 54.000 0.046 0.000 0.860 129 D CB 0.489 41.310 40.800 0.034 0.000 0.955 129 D HN 0.296 nan 8.370 nan 0.000 0.505 130 S N -0.559 115.187 115.700 0.075 0.000 2.599 130 S HA 0.637 5.107 4.470 -0.000 0.000 0.287 130 S C -0.557 174.123 174.600 0.134 0.000 1.105 130 S CA -0.889 57.359 58.200 0.081 0.000 0.899 130 S CB 2.876 66.110 63.200 0.057 0.000 1.100 130 S HN -0.169 nan 8.310 nan 0.000 0.482 131 V N 1.960 121.950 119.914 0.126 0.000 2.487 131 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 131 V C -0.351 175.816 176.094 0.121 0.000 1.028 131 V CA -0.738 61.674 62.300 0.188 0.000 0.860 131 V CB 1.546 33.458 31.823 0.149 0.000 0.991 131 V HN 0.949 nan 8.190 nan 0.000 0.427 132 I N 3.225 123.856 120.570 0.102 0.000 2.499 132 I HA 0.651 4.821 4.170 -0.000 0.000 0.296 132 I C 1.120 177.267 176.117 0.050 0.000 0.992 132 I CA -0.074 61.238 61.300 0.020 0.000 1.297 132 I CB 1.288 39.229 38.000 -0.099 0.000 1.410 132 I HN 0.758 nan 8.210 nan 0.000 0.507 133 G N 5.930 114.748 108.800 0.029 0.000 2.474 133 G HA2 0.071 4.031 3.960 -0.000 0.000 0.233 133 G HA3 0.071 4.031 3.960 -0.000 0.000 0.233 133 G C 0.704 175.625 174.900 0.036 0.000 1.278 133 G CA -0.370 44.749 45.100 0.033 0.000 0.861 133 G HN 0.784 nan 8.290 nan 0.000 0.567 134 L N 1.660 122.912 121.223 0.047 0.000 2.109 134 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 134 L C 3.146 180.035 176.870 0.032 0.000 1.086 134 L CA 1.621 56.494 54.840 0.054 0.000 0.760 134 L CB -0.345 41.749 42.059 0.059 0.000 0.910 134 L HN 0.727 nan 8.230 nan 0.000 0.437 135 S N -0.930 114.779 115.700 0.016 0.000 2.447 135 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 135 S C 1.863 176.457 174.600 -0.011 0.000 1.006 135 S CA 0.428 58.630 58.200 0.003 0.000 0.957 135 S CB -0.175 63.023 63.200 -0.003 0.000 0.773 135 S HN 0.273 nan 8.310 nan 0.000 0.507 136 K N 1.621 122.011 120.400 -0.016 0.000 2.147 136 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 136 K C 1.943 178.522 176.600 -0.036 0.000 1.049 136 K CA 0.949 57.212 56.287 -0.040 0.000 0.936 136 K CB -0.752 31.725 32.500 -0.038 0.000 0.722 136 K HN 0.488 nan 8.250 nan 0.000 0.446 137 I N 1.782 122.343 120.570 -0.014 0.000 2.179 137 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 137 I C 2.084 178.212 176.117 0.018 0.000 1.088 137 I CA 1.091 62.392 61.300 0.001 0.000 1.357 137 I CB -0.370 37.642 38.000 0.020 0.000 1.051 137 I HN 0.207 nan 8.210 nan 0.000 0.409 138 N N 0.985 119.695 118.700 0.016 0.000 2.018 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 138 N C 1.965 177.478 175.510 0.006 0.000 1.043 138 N CA 1.519 54.578 53.050 0.016 0.000 0.856 138 N CB -0.394 38.098 38.487 0.009 0.000 1.042 138 N HN 0.373 nan 8.380 nan 0.000 0.423 139 R N 0.821 121.307 120.500 -0.023 0.000 2.096 139 R HA -0.084 4.256 4.340 -0.000 0.000 0.240 139 R C 2.424 178.687 176.300 -0.062 0.000 1.139 139 R CA 1.068 57.134 56.100 -0.057 0.000 0.952 139 R CB -0.560 29.679 30.300 -0.102 0.000 0.854 139 R HN 0.295 nan 8.270 nan 0.000 0.436 140 I N 0.431 120.965 120.570 -0.059 0.000 2.226 140 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 140 I C 2.357 178.613 176.117 0.231 0.000 1.100 140 I CA 1.152 62.460 61.300 0.013 0.000 1.374 140 I CB -0.229 37.817 38.000 0.077 0.000 1.057 140 I HN -0.014 nan 8.210 nan 0.000 0.413 141 V N 0.188 120.199 119.914 0.160 0.000 2.287 141 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 141 V C 2.472 178.657 176.094 0.152 0.000 1.053 141 V CA 1.655 64.059 62.300 0.174 0.000 1.027 141 V CB -0.699 31.178 31.823 0.090 0.000 0.646 141 V HN 0.451 nan 8.190 nan 0.000 0.447 142 Q N -1.116 118.732 119.800 0.080 0.000 2.170 142 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 142 Q C 2.029 178.038 176.000 0.016 0.000 0.976 142 Q CA 1.590 57.412 55.803 0.031 0.000 0.858 142 Q CB -0.550 28.188 28.738 0.000 0.000 0.907 142 Q HN 0.682 nan 8.270 nan 0.000 0.433 143 F N 0.525 120.388 119.950 -0.146 0.000 2.026 143 F HA -0.242 4.285 4.527 -0.000 0.000 0.296 143 F C 1.765 177.387 175.800 -0.297 0.000 1.133 143 F CA 1.488 59.301 58.000 -0.311 0.000 1.188 143 F CB -0.584 38.069 39.000 -0.578 0.000 0.968 143 F HN -0.015 nan 8.300 nan 0.000 0.476 144 F N 0.424 120.317 119.950 -0.096 0.000 2.365 144 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 144 F C 2.500 178.195 175.800 -0.176 0.000 1.090 144 F CA 0.834 58.715 58.000 -0.199 0.000 1.408 144 F CB -1.347 37.673 39.000 0.034 0.000 1.060 144 F HN 0.100 nan 8.300 nan 0.000 0.534 145 A N -0.505 122.340 122.820 0.042 0.000 1.933 145 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 145 A C 1.476 179.015 177.584 -0.075 0.000 1.175 145 A CA 0.924 52.958 52.037 -0.005 0.000 0.628 145 A CB -0.553 18.447 19.000 -0.000 0.000 0.814 145 A HN 0.297 nan 8.150 nan 0.000 0.444 146 Q N 0.833 120.542 119.800 -0.152 0.000 3.026 146 Q HA 0.335 4.675 4.340 -0.000 0.000 0.258 146 Q C -0.675 175.240 176.000 -0.142 0.000 1.388 146 Q CA 0.339 56.051 55.803 -0.152 0.000 1.000 146 Q CB -0.078 28.549 28.738 -0.186 0.000 1.634 146 Q HN 0.566 nan 8.270 nan 0.000 0.571 147 R N 0.433 120.897 120.500 -0.060 0.000 2.728 147 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 147 R C -3.022 173.214 176.300 -0.106 0.000 1.030 147 R CA -2.009 54.034 56.100 -0.095 0.000 0.876 147 R CB 1.100 31.295 30.300 -0.174 0.000 1.259 147 R HN 0.077 nan 8.270 nan 0.000 0.468 148 P HA 0.179 nan 4.420 nan 0.000 0.281 148 P C -1.008 176.214 177.300 -0.130 0.000 1.252 148 P CA -0.252 62.680 63.100 -0.280 0.000 0.778 148 P CB 0.969 32.409 31.700 -0.434 0.000 0.895 149 Q N 0.988 120.741 119.800 -0.077 0.000 2.587 149 Q HA 0.644 4.984 4.340 -0.000 0.000 0.293 149 Q C -1.252 174.715 176.000 -0.055 0.000 1.083 149 Q CA -1.016 54.757 55.803 -0.050 0.000 0.792 149 Q CB 2.543 31.267 28.738 -0.024 0.000 1.484 149 Q HN 0.117 nan 8.270 nan 0.000 0.446 150 V N 1.298 121.190 119.914 -0.037 0.000 2.588 150 V HA 0.107 4.227 4.120 -0.000 0.000 0.304 150 V C 0.928 177.038 176.094 0.028 0.000 1.042 150 V CA -0.122 62.154 62.300 -0.039 0.000 0.877 150 V CB 1.932 33.717 31.823 -0.062 0.000 0.996 150 V HN 0.781 nan 8.190 nan 0.000 0.425 151 Q N 2.165 122.021 119.800 0.094 0.000 2.096 151 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 151 Q C 1.525 177.551 176.000 0.043 0.000 0.982 151 Q CA 2.457 58.316 55.803 0.094 0.000 0.850 151 Q CB 0.265 29.105 28.738 0.170 0.000 0.901 151 Q HN 0.892 nan 8.270 nan 0.000 0.422 152 E N -0.029 120.188 120.200 0.028 0.000 2.130 152 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 152 E C 1.821 178.424 176.600 0.004 0.000 0.998 152 E CA 1.291 57.699 56.400 0.014 0.000 0.806 152 E CB -0.151 29.556 29.700 0.011 0.000 0.738 152 E HN 0.224 nan 8.360 nan 0.000 0.459 153 R N 0.034 120.537 120.500 0.004 0.000 2.075 153 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 153 R C 2.223 178.514 176.300 -0.016 0.000 1.114 153 R CA 0.627 56.725 56.100 -0.004 0.000 0.972 153 R CB -0.228 30.074 30.300 0.005 0.000 0.869 153 R HN 0.215 nan 8.270 nan 0.000 0.437 154 L N 1.024 122.245 121.223 -0.003 0.000 1.990 154 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 154 L C 1.860 178.704 176.870 -0.043 0.000 1.072 154 L CA 2.284 57.122 54.840 -0.004 0.000 0.755 154 L CB -0.951 41.120 42.059 0.020 0.000 0.889 154 L HN 0.152 nan 8.230 nan 0.000 0.432 155 T N -0.547 113.992 114.554 -0.025 0.000 2.720 155 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 155 T C 1.853 176.510 174.700 -0.072 0.000 1.037 155 T CA 1.599 63.678 62.100 -0.035 0.000 1.144 155 T CB -0.293 68.569 68.868 -0.010 0.000 0.864 155 T HN 0.431 nan 8.240 nan 0.000 0.444 156 Q N 1.159 120.919 119.800 -0.067 0.000 2.050 156 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 156 Q C 2.565 178.482 176.000 -0.139 0.000 0.980 156 Q CA 1.472 57.227 55.803 -0.079 0.000 0.840 156 Q CB -0.408 28.300 28.738 -0.050 0.000 0.898 156 Q HN 0.689 nan 8.270 nan 0.000 0.424 157 Q N 0.156 119.839 119.800 -0.196 0.000 2.096 157 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 157 Q C 2.262 177.898 176.000 -0.606 0.000 0.982 157 Q CA 1.127 56.697 55.803 -0.389 0.000 0.850 157 Q CB -0.253 28.208 28.738 -0.461 0.000 0.901 157 Q HN 0.377 nan 8.270 nan 0.000 0.422 158 I N 0.446 120.724 120.570 -0.487 0.000 2.163 158 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 158 I C 2.341 178.352 176.117 -0.176 0.000 1.085 158 I CA 0.759 61.868 61.300 -0.317 0.000 1.347 158 I CB -0.331 37.598 38.000 -0.118 0.000 1.044 158 I HN 0.207 nan 8.210 nan 0.000 0.408 159 L N 1.072 122.208 121.223 -0.145 0.000 1.956 159 L HA -0.251 4.089 4.340 -0.000 0.000 0.216 159 L C 2.421 179.241 176.870 -0.083 0.000 1.073 159 L CA 2.049 56.826 54.840 -0.105 0.000 0.762 159 L CB -0.598 41.403 42.059 -0.096 0.000 0.889 159 L HN 0.080 nan 8.230 nan 0.000 0.433 160 I N 0.309 120.824 120.570 -0.091 0.000 2.151 160 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 160 I C 2.763 178.862 176.117 -0.031 0.000 1.080 160 I CA 1.738 63.003 61.300 -0.058 0.000 1.339 160 I CB -2.233 35.731 38.000 -0.061 0.000 1.039 160 I HN 0.435 nan 8.210 nan 0.000 0.409 161 A N 0.897 123.688 122.820 -0.047 0.000 1.908 161 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 161 A C 2.461 180.101 177.584 0.093 0.000 1.181 161 A CA 1.581 53.676 52.037 0.096 0.000 0.627 161 A CB -0.904 18.232 19.000 0.226 0.000 0.818 161 A HN 0.434 nan 8.150 nan 0.000 0.445 162 L N -1.145 120.095 121.223 0.029 0.000 2.109 162 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 162 L C 2.922 179.781 176.870 -0.018 0.000 1.086 162 L CA 1.321 56.159 54.840 -0.004 0.000 0.760 162 L CB -0.503 41.529 42.059 -0.046 0.000 0.910 162 L HN 0.505 nan 8.230 nan 0.000 0.437 163 Q N -0.708 119.085 119.800 -0.010 0.000 2.050 163 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 163 Q C 2.163 178.167 176.000 0.006 0.000 0.980 163 Q CA 2.073 57.878 55.803 0.003 0.000 0.840 163 Q CB -0.250 28.489 28.738 0.001 0.000 0.898 163 Q HN 0.434 nan 8.270 nan 0.000 0.424 164 T N 1.410 115.968 114.554 0.005 0.000 2.759 164 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 164 T C 1.777 176.480 174.700 0.006 0.000 1.042 164 T CA 0.971 63.073 62.100 0.003 0.000 1.140 164 T CB -0.109 68.758 68.868 -0.001 0.000 0.864 164 T HN 0.175 nan 8.240 nan 0.000 0.455 165 L N -0.135 121.100 121.223 0.019 0.000 2.270 165 L HA 0.185 4.525 4.340 -0.000 0.000 0.210 165 L C 1.952 178.823 176.870 0.001 0.000 1.104 165 L CA 0.711 55.564 54.840 0.022 0.000 0.804 165 L CB -0.207 41.886 42.059 0.058 0.000 0.937 165 L HN 0.237 nan 8.230 nan 0.000 0.450 166 L N -0.748 120.468 121.223 -0.013 0.000 2.585 166 L HA 0.257 4.597 4.340 -0.000 0.000 0.226 166 L C 1.294 178.182 176.870 0.029 0.000 1.113 166 L CA 0.350 55.183 54.840 -0.010 0.000 0.876 166 L CB -0.152 41.875 42.059 -0.054 0.000 1.072 166 L HN 0.358 nan 8.230 nan 0.000 0.468 167 G N 1.230 110.044 108.800 0.023 0.000 2.246 167 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 167 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 167 G C 0.107 175.031 174.900 0.040 0.000 1.055 167 G CA 0.551 45.667 45.100 0.027 0.000 0.851 167 G HN 0.361 nan 8.290 nan 0.000 0.500 168 T N -1.921 112.662 114.554 0.049 0.000 2.681 168 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 168 T C 0.422 175.157 174.700 0.059 0.000 1.157 168 T CA -0.503 61.635 62.100 0.064 0.000 1.025 168 T CB 1.526 70.459 68.868 0.108 0.000 1.441 168 T HN -0.011 nan 8.240 nan 0.000 0.504 169 N N 0.067 118.809 118.700 0.069 0.000 2.143 169 N HA 0.075 4.815 4.740 -0.000 0.000 0.222 169 N C -0.557 175.029 175.510 0.127 0.000 1.264 169 N CA -0.146 52.944 53.050 0.067 0.000 0.897 169 N CB 0.412 38.924 38.487 0.042 0.000 1.092 169 N HN 0.395 nan 8.380 nan 0.000 0.516 170 N N 1.749 120.546 118.700 0.162 0.000 3.050 170 N HA 0.127 4.867 4.740 -0.000 0.000 0.289 170 N C -0.633 175.174 175.510 0.495 0.000 1.209 170 N CA 0.309 53.529 53.050 0.284 0.000 1.154 170 N CB 0.741 39.298 38.487 0.116 0.000 1.444 170 N HN -0.073 nan 8.380 nan 0.000 0.529 171 V N -0.017 120.094 119.914 0.328 0.000 2.925 171 V HA 0.837 4.957 4.120 -0.000 0.000 0.311 171 V C -0.443 175.378 176.094 -0.455 0.000 1.104 171 V CA -1.067 61.235 62.300 0.003 0.000 0.954 171 V CB 2.075 33.898 31.823 0.000 0.000 1.022 171 V HN 0.418 nan 8.190 nan 0.000 0.427 172 A N 3.206 125.494 122.820 -0.887 0.000 2.449 172 A HA 0.952 5.272 4.320 -0.000 0.000 0.302 172 A C -1.505 175.670 177.584 -0.681 0.000 1.048 172 A CA -0.574 50.755 52.037 -1.179 0.000 0.708 172 A CB 2.112 19.539 19.000 -2.622 0.000 1.274 172 A HN 0.767 nan 8.150 nan 0.000 0.410 173 V N 0.877 120.559 119.914 -0.386 0.000 2.808 173 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 173 V C -0.198 175.926 176.094 0.050 0.000 1.099 173 V CA -0.426 61.821 62.300 -0.089 0.000 0.920 173 V CB 2.084 33.863 31.823 -0.073 0.000 1.014 173 V HN 1.049 nan 8.190 nan 0.000 0.425 174 S N 4.687 120.485 115.700 0.163 0.000 2.538 174 S HA 0.836 5.306 4.470 -0.000 0.000 0.288 174 S C -1.289 173.359 174.600 0.080 0.000 1.108 174 S CA -0.468 57.820 58.200 0.147 0.000 0.971 174 S CB 1.170 64.490 63.200 0.202 0.000 1.041 174 S HN 0.563 nan 8.310 nan 0.000 0.483 175 I N 3.065 123.668 120.570 0.055 0.000 2.499 175 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 175 I C -1.255 174.884 176.117 0.036 0.000 1.048 175 I CA -0.620 60.705 61.300 0.040 0.000 1.062 175 I CB 2.238 40.261 38.000 0.038 0.000 1.238 175 I HN 0.575 nan 8.210 nan 0.000 0.426 176 D N 5.163 125.578 120.400 0.025 0.000 2.425 176 D HA 0.744 5.384 4.640 -0.000 0.000 0.240 176 D C -0.862 175.451 176.300 0.023 0.000 1.080 176 D CA 0.015 54.029 54.000 0.023 0.000 0.836 176 D CB 1.535 42.340 40.800 0.008 0.000 1.125 176 D HN 0.681 nan 8.370 nan 0.000 0.525 177 A N 2.273 125.119 122.820 0.044 0.000 2.566 177 A HA 0.711 5.031 4.320 -0.000 0.000 0.292 177 A C -1.439 176.178 177.584 0.055 0.000 1.112 177 A CA -0.645 51.407 52.037 0.024 0.000 0.707 177 A CB 1.588 20.576 19.000 -0.021 0.000 1.302 177 A HN 0.356 nan 8.150 nan 0.000 0.409 178 V N 2.039 121.940 119.914 -0.023 0.000 2.459 178 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 178 V C -0.594 175.420 176.094 -0.134 0.000 1.029 178 V CA -0.458 61.802 62.300 -0.067 0.000 0.874 178 V CB 1.405 33.111 31.823 -0.194 0.000 0.985 178 V HN 0.850 nan 8.190 nan 0.000 0.438 179 H N 5.090 124.060 119.070 -0.166 0.000 2.641 179 H HA 0.216 4.772 4.556 -0.000 0.000 0.295 179 H C -0.212 175.010 175.328 -0.176 0.000 1.070 179 H CA -0.185 55.807 56.048 -0.093 0.000 1.257 179 H CB 1.070 30.814 29.762 -0.029 0.000 1.393 179 H HN 0.678 nan 8.280 nan 0.000 0.464 180 Y N 1.007 121.338 120.300 0.052 0.000 2.651 180 Y HA -0.183 4.367 4.550 -0.000 0.000 0.296 180 Y C 2.452 178.350 175.900 -0.002 0.000 1.150 180 Y CA 0.659 58.773 58.100 0.023 0.000 1.348 180 Y CB -0.059 38.405 38.460 0.006 0.000 0.983 180 Y HN 0.656 nan 8.280 nan 0.000 0.555 181 C N -3.619 115.723 119.300 0.070 0.000 2.626 181 C HA 0.223 4.683 4.460 -0.000 0.000 0.266 181 C C 1.875 176.802 174.990 -0.105 0.000 1.317 181 C CA -0.315 58.628 59.018 -0.125 0.000 1.716 181 C CB -1.383 26.105 27.740 -0.420 0.000 1.819 181 C HN 0.253 nan 8.230 nan 0.000 0.578 182 V N 0.665 120.562 119.914 -0.029 0.000 3.212 182 V HA 0.076 4.196 4.120 -0.000 0.000 0.244 182 V C 2.640 178.710 176.094 -0.040 0.000 1.151 182 V CA 1.476 63.756 62.300 -0.033 0.000 1.119 182 V CB -0.239 31.568 31.823 -0.027 0.000 0.838 182 V HN 0.560 nan 8.190 nan 0.000 0.470 183 K N 0.632 120.997 120.400 -0.059 0.000 2.244 183 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 183 K C 1.910 178.532 176.600 0.037 0.000 1.052 183 K CA 1.020 57.277 56.287 -0.050 0.000 0.980 183 K CB 0.090 32.483 32.500 -0.179 0.000 0.838 183 K HN 0.339 nan 8.250 nan 0.000 0.481 184 A N 1.676 124.558 122.820 0.104 0.000 2.178 184 A HA 0.043 4.363 4.320 -0.000 0.000 0.211 184 A C 0.721 178.342 177.584 0.061 0.000 1.157 184 A CA 0.150 52.263 52.037 0.126 0.000 0.780 184 A CB -0.041 19.077 19.000 0.196 0.000 0.828 184 A HN 0.355 nan 8.150 nan 0.000 0.476 185 R N -3.128 117.388 120.500 0.028 0.000 2.741 185 R HA 0.459 4.799 4.340 -0.000 0.000 0.276 185 R C 0.394 176.690 176.300 -0.007 0.000 1.028 185 R CA 0.456 56.562 56.100 0.011 0.000 0.865 185 R CB -0.422 29.885 30.300 0.011 0.000 1.268 185 R HN 1.361 nan 8.270 nan 0.000 0.475 186 G N 1.592 110.393 108.800 0.002 0.000 2.536 186 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.277 186 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.277 186 G C 0.690 175.592 174.900 0.005 0.000 1.155 186 G CA 0.440 45.542 45.100 0.004 0.000 0.960 186 G HN 0.729 nan 8.290 nan 0.000 0.544 187 I N 2.014 122.584 120.570 0.001 0.000 2.315 187 I HA 0.130 4.300 4.170 -0.000 0.000 0.248 187 I C 1.764 177.881 176.117 -0.001 0.000 1.117 187 I CA 2.218 63.518 61.300 0.000 0.000 1.404 187 I CB -0.485 37.513 38.000 -0.003 0.000 1.071 187 I HN 0.660 nan 8.210 nan 0.000 0.419 188 R N 0.824 121.322 120.500 -0.004 0.000 3.407 188 R HA -0.171 4.169 4.340 -0.000 0.000 0.277 188 R C -0.275 176.021 176.300 -0.006 0.000 1.119 188 R CA 0.664 56.764 56.100 -0.000 0.000 0.750 188 R CB -2.553 27.752 30.300 0.008 0.000 1.258 188 R HN 0.443 nan 8.270 nan 0.000 0.432 189 D N 0.172 120.562 120.400 -0.017 0.000 2.336 189 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 189 D C 0.959 177.240 176.300 -0.031 0.000 1.213 189 D CA 0.634 54.621 54.000 -0.021 0.000 0.870 189 D CB 1.021 41.807 40.800 -0.024 0.000 1.076 189 D HN 0.403 nan 8.370 nan 0.000 0.483 190 A N 2.887 125.695 122.820 -0.020 0.000 2.169 190 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 190 A C 1.769 179.337 177.584 -0.027 0.000 1.153 190 A CA 1.148 53.172 52.037 -0.022 0.000 0.756 190 A CB -0.002 18.997 19.000 -0.000 0.000 0.813 190 A HN 0.628 nan 8.150 nan 0.000 0.471 191 T N -2.727 111.813 114.554 -0.023 0.000 3.000 191 T HA 0.125 4.475 4.350 -0.000 0.000 0.248 191 T C 1.122 175.809 174.700 -0.022 0.000 1.034 191 T CA 0.570 62.660 62.100 -0.018 0.000 1.060 191 T CB -0.689 68.174 68.868 -0.009 0.000 0.983 191 T HN 0.415 nan 8.240 nan 0.000 0.482 192 S N 1.668 117.352 115.700 -0.027 0.000 2.576 192 S HA 0.661 5.131 4.470 -0.000 0.000 0.272 192 S C 0.032 174.618 174.600 -0.023 0.000 1.352 192 S CA -0.499 57.686 58.200 -0.024 0.000 1.021 192 S CB 0.746 63.931 63.200 -0.027 0.000 0.887 192 S HN 0.977 nan 8.310 nan 0.000 0.542 193 A N 0.837 123.652 122.820 -0.009 0.000 2.587 193 A HA 0.761 5.081 4.320 -0.000 0.000 0.293 193 A C -0.474 177.120 177.584 0.015 0.000 1.087 193 A CA -0.855 51.188 52.037 0.011 0.000 0.692 193 A CB 1.585 20.593 19.000 0.013 0.000 1.291 193 A HN 0.756 nan 8.150 nan 0.000 0.407 194 T N 1.579 116.159 114.554 0.044 0.000 2.824 194 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 194 T C -0.688 174.039 174.700 0.044 0.000 0.993 194 T CA -0.117 61.999 62.100 0.028 0.000 0.967 194 T CB 1.410 70.278 68.868 0.000 0.000 0.960 194 T HN 0.630 nan 8.240 nan 0.000 0.441 195 T N 2.952 117.521 114.554 0.026 0.000 2.786 195 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 195 T C 0.072 174.791 174.700 0.031 0.000 0.992 195 T CA -0.824 61.294 62.100 0.029 0.000 0.954 195 T CB 1.202 70.080 68.868 0.016 0.000 0.934 195 T HN 0.730 nan 8.240 nan 0.000 0.440 196 T N -0.249 114.329 114.554 0.040 0.000 2.887 196 T HA 0.838 5.188 4.350 -0.000 0.000 0.288 196 T C -0.408 174.320 174.700 0.046 0.000 1.021 196 T CA -0.875 61.248 62.100 0.038 0.000 1.000 196 T CB 1.832 70.721 68.868 0.035 0.000 1.034 196 T HN 0.641 nan 8.240 nan 0.000 0.467 197 T N -0.826 113.756 114.554 0.046 0.000 2.952 197 T HA 0.653 5.003 4.350 -0.000 0.000 0.305 197 T C -0.795 173.916 174.700 0.020 0.000 1.064 197 T CA -0.777 61.358 62.100 0.058 0.000 1.008 197 T CB 1.607 70.546 68.868 0.120 0.000 1.078 197 T HN 0.557 nan 8.240 nan 0.000 0.459 198 S N 2.687 118.374 115.700 -0.022 0.000 2.566 198 S HA 0.562 5.032 4.470 -0.000 0.000 0.324 198 S C -0.431 174.101 174.600 -0.113 0.000 1.081 198 S CA -0.734 57.435 58.200 -0.051 0.000 1.105 198 S CB 0.151 63.316 63.200 -0.057 0.000 0.981 198 S HN 0.626 nan 8.310 nan 0.000 0.464 199 L N 3.012 124.189 121.223 -0.077 0.000 2.295 199 L HA 0.787 5.127 4.340 -0.000 0.000 0.285 199 L C 0.700 177.558 176.870 -0.020 0.000 1.035 199 L CA -0.403 54.382 54.840 -0.091 0.000 0.806 199 L CB 1.508 43.567 42.059 -0.001 0.000 1.214 199 L HN 0.683 nan 8.230 nan 0.000 0.426 200 G N 0.643 109.452 108.800 0.014 0.000 2.519 200 G HA2 0.609 4.569 3.960 -0.000 0.000 0.307 200 G HA3 0.609 4.569 3.960 -0.000 0.000 0.307 200 G C 0.022 175.014 174.900 0.155 0.000 1.266 200 G CA -0.066 45.074 45.100 0.066 0.000 0.970 200 G HN 0.909 nan 8.290 nan 0.000 0.481 201 G N -0.077 108.773 108.800 0.083 0.000 2.596 201 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.295 201 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.295 201 G C 1.386 176.293 174.900 0.012 0.000 1.240 201 G CA 0.537 45.669 45.100 0.052 0.000 0.985 201 G HN 1.176 nan 8.290 nan 0.000 0.555 202 L N -0.385 120.791 121.223 -0.077 0.000 2.129 202 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 202 L C 2.903 179.661 176.870 -0.186 0.000 1.087 202 L CA 1.917 56.651 54.840 -0.177 0.000 0.757 202 L CB -0.505 41.373 42.059 -0.302 0.000 0.896 202 L HN 0.433 nan 8.230 nan 0.000 0.434 203 F N 0.032 119.956 119.950 -0.044 0.000 2.307 203 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 203 F C 2.522 178.299 175.800 -0.039 0.000 1.076 203 F CA 1.410 59.376 58.000 -0.056 0.000 1.383 203 F CB -0.335 38.573 39.000 -0.153 0.000 1.055 203 F HN 0.031 nan 8.300 nan 0.000 0.526 204 K N -0.161 120.310 120.400 0.118 0.000 2.225 204 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 204 K C 2.397 179.008 176.600 0.019 0.000 1.047 204 K CA 0.945 57.272 56.287 0.066 0.000 0.970 204 K CB -0.084 32.446 32.500 0.050 0.000 0.939 204 K HN 0.184 nan 8.250 nan 0.000 0.472 205 S N 0.129 115.828 115.700 -0.001 0.000 2.357 205 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 205 S C 1.275 175.850 174.600 -0.041 0.000 1.031 205 S CA 0.712 58.900 58.200 -0.021 0.000 0.982 205 S CB -0.339 62.847 63.200 -0.023 0.000 0.853 205 S HN 0.155 nan 8.310 nan 0.000 0.458 206 S N 1.542 117.206 115.700 -0.060 0.000 2.416 206 S HA 0.235 4.705 4.470 -0.000 0.000 0.302 206 S C 0.962 175.511 174.600 -0.086 0.000 1.120 206 S CA -0.548 57.605 58.200 -0.078 0.000 1.067 206 S CB 0.772 63.909 63.200 -0.106 0.000 1.057 206 S HN 0.430 nan 8.310 nan 0.000 0.518 207 Q N 5.159 124.898 119.800 -0.102 0.000 2.077 207 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 207 Q C 1.784 177.683 176.000 -0.168 0.000 0.989 207 Q CA 2.683 58.380 55.803 -0.177 0.000 0.853 207 Q CB -0.615 28.026 28.738 -0.161 0.000 0.907 207 Q HN 0.916 nan 8.270 nan 0.000 0.418 208 N N -1.441 117.206 118.700 -0.087 0.000 2.061 208 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 208 N C 1.439 176.948 175.510 -0.002 0.000 1.030 208 N CA 2.512 55.541 53.050 -0.035 0.000 0.856 208 N CB -0.667 37.801 38.487 -0.030 0.000 1.023 208 N HN 0.287 nan 8.380 nan 0.000 0.424 209 T N 0.105 114.637 114.554 -0.037 0.000 2.812 209 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 209 T C 1.799 176.575 174.700 0.127 0.000 1.042 209 T CA 0.755 62.836 62.100 -0.033 0.000 1.140 209 T CB -0.285 68.442 68.868 -0.234 0.000 0.870 209 T HN 0.275 nan 8.240 nan 0.000 0.445 210 R N 0.395 120.957 120.500 0.104 0.000 2.103 210 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 210 R C 2.025 178.559 176.300 0.391 0.000 1.142 210 R CA 1.775 58.022 56.100 0.245 0.000 0.960 210 R CB -0.320 30.024 30.300 0.073 0.000 0.858 210 R HN 0.629 nan 8.270 nan 0.000 0.439 211 H N -1.091 118.072 119.070 0.156 0.000 2.512 211 H HA 0.028 4.584 4.556 -0.000 0.000 0.279 211 H C 1.693 177.089 175.328 0.114 0.000 0.999 211 H CA 0.485 56.605 56.048 0.120 0.000 1.283 211 H CB 0.364 30.168 29.762 0.070 0.000 1.421 211 H HN 0.392 nan 8.280 nan 0.000 0.554 212 E N 0.471 120.826 120.200 0.258 0.000 2.153 212 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 212 E C 1.484 178.212 176.600 0.213 0.000 0.988 212 E CA 0.776 57.289 56.400 0.188 0.000 0.811 212 E CB 0.052 29.851 29.700 0.164 0.000 0.746 212 E HN 0.345 nan 8.360 nan 0.000 0.466 213 F N 1.149 121.224 119.950 0.208 0.000 2.053 213 F HA -0.070 4.457 4.527 0.000 0.000 0.292 213 F C 1.820 177.677 175.800 0.096 0.000 1.125 213 F CA 1.128 59.242 58.000 0.190 0.000 1.193 213 F CB -0.249 38.917 39.000 0.275 0.000 0.996 213 F HN -0.128 nan 8.300 nan 0.000 0.470 214 L N 0.443 121.688 121.223 0.037 0.000 2.447 214 L HA -0.194 4.146 4.340 -0.000 0.000 0.225 214 L C 2.574 179.326 176.870 -0.197 0.000 1.148 214 L CA 1.038 55.812 54.840 -0.110 0.000 0.808 214 L CB -0.763 41.351 42.059 0.091 0.000 0.928 214 L HN 0.247 nan 8.230 nan 0.000 0.448 215 R N 0.695 121.109 120.500 -0.143 0.000 2.057 215 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 215 R C 2.289 178.478 176.300 -0.185 0.000 1.136 215 R CA 1.165 57.191 56.100 -0.123 0.000 0.968 215 R CB -0.170 30.109 30.300 -0.035 0.000 0.863 215 R HN 0.276 nan 8.270 nan 0.000 0.433 216 A N 1.022 123.724 122.820 -0.198 0.000 2.172 216 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 216 A C 0.803 178.038 177.584 -0.583 0.000 1.154 216 A CA 0.349 52.269 52.037 -0.195 0.000 0.701 216 A CB -0.139 18.859 19.000 -0.003 0.000 0.789 216 A HN 0.137 nan 8.150 nan 0.000 0.465 217 V N -0.482 119.080 119.914 -0.585 0.000 2.775 217 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 217 V C 1.171 176.979 176.094 -0.476 0.000 1.062 217 V CA 0.374 62.339 62.300 -0.558 0.000 1.063 217 V CB 1.012 32.526 31.823 -0.516 0.000 0.994 217 V HN 0.725 nan 8.190 nan 0.000 0.483 218 R N 2.067 122.348 120.500 -0.366 0.000 3.573 218 R HA -0.135 4.205 4.340 -0.000 0.000 0.381 218 R C -0.080 176.141 176.300 -0.133 0.000 1.090 218 R CA 0.366 56.345 56.100 -0.201 0.000 0.907 218 R CB -2.831 27.382 30.300 -0.146 0.000 1.614 218 R HN 0.873 nan 8.270 nan 0.000 0.494 219 H N 1.484 120.549 119.070 -0.009 0.000 3.513 219 H HA 0.038 4.594 4.556 0.000 0.000 0.253 219 H C 0.262 175.620 175.328 0.049 0.000 1.514 219 H CA 0.271 56.329 56.048 0.016 0.000 1.565 219 H CB -0.421 29.339 29.762 -0.003 0.000 1.776 219 H HN 0.193 nan 8.280 nan 0.000 0.562 220 H N 5.087 124.204 119.070 0.078 0.000 3.362 220 H HA -0.052 4.504 4.556 -0.000 0.000 0.248 220 H C -0.113 175.243 175.328 0.046 0.000 1.276 220 H CA 0.037 56.111 56.048 0.045 0.000 1.520 220 H CB -0.634 29.142 29.762 0.022 0.000 1.624 220 H HN 0.686 nan 8.280 nan 0.000 0.502 221 N N 0.000 118.726 118.700 0.044 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.087 53.050 0.061 0.000 0.885 221 N CB 0.000 38.550 38.487 0.104 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667