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 2pz0_1_A DATA FIRST_RESID 11 DATA SEQUENCE KTLVIAHRGD SKNVPENTIA AFKRAMELGA DGIELDVQLT KDGHLVVIHD DATA SEQUENCE ETVDRTTNGE GFVKDFTLEE IKKLDAGIKF GEKFAGERIP TLYEVFELIG DATA SEQUENCE DKDFLVNIEI KSGIVLYPGI EEKLIKAIKE YNFEERVIIS SFNHYSLRDV DATA SEQUENCE KKMAPHLKIG LLYQCGLVEP WHMALRMEAY SLHPFYFNII PELVEGCKKN DATA SEQUENCE GVKLFPWTVD RKEDMERMIK AGVDGIITDD PETLINLVR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.579 176.600 -0.035 0.000 0.988 11 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 11 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 12 T N 3.443 117.974 114.554 -0.038 0.000 2.728 12 T HA 0.413 4.764 4.350 0.002 0.000 0.296 12 T C 0.094 174.775 174.700 -0.030 0.000 0.940 12 T CA -0.470 61.593 62.100 -0.061 0.000 1.013 12 T CB 0.871 69.701 68.868 -0.062 0.000 0.912 12 T HN 0.125 nan 8.240 nan 0.000 0.484 13 L N 3.444 124.650 121.223 -0.028 0.000 2.410 13 L HA 0.269 4.610 4.340 0.002 0.000 0.273 13 L C 0.143 177.044 176.870 0.051 0.000 1.152 13 L CA -0.606 54.258 54.840 0.039 0.000 0.855 13 L CB 0.445 42.583 42.059 0.130 0.000 1.129 13 L HN 0.327 nan 8.230 nan 0.000 0.463 14 V N 5.252 125.199 119.914 0.055 0.000 2.334 14 V HA 0.260 4.382 4.120 0.002 0.000 0.267 14 V C 0.248 176.382 176.094 0.067 0.000 1.040 14 V CA -0.327 62.009 62.300 0.062 0.000 0.866 14 V CB 1.013 32.874 31.823 0.063 0.000 1.019 14 V HN 0.396 nan 8.190 nan 0.000 0.468 15 I N 4.539 125.166 120.570 0.095 0.000 2.328 15 I HA 0.451 4.622 4.170 0.002 0.000 0.287 15 I C 0.726 176.919 176.117 0.127 0.000 1.012 15 I CA -0.536 60.816 61.300 0.087 0.000 1.195 15 I CB 1.314 39.393 38.000 0.130 0.000 1.350 15 I HN 0.610 nan 8.210 nan 0.000 0.464 16 A N 6.483 129.384 122.820 0.134 0.000 2.395 16 A HA 0.069 4.390 4.320 0.002 0.000 0.286 16 A C 0.393 178.103 177.584 0.209 0.000 1.193 16 A CA -0.202 51.941 52.037 0.177 0.000 0.852 16 A CB -0.498 18.625 19.000 0.205 0.000 1.118 16 A HN 0.762 nan 8.150 nan 0.000 0.524 17 H N 3.473 122.608 119.070 0.108 0.000 3.145 17 H HA 0.086 4.643 4.556 0.002 0.000 0.263 17 H C 0.209 175.591 175.328 0.089 0.000 1.057 17 H CA 0.472 56.583 56.048 0.104 0.000 1.477 17 H CB -0.175 29.649 29.762 0.103 0.000 1.529 17 H HN 0.900 nan 8.280 nan 0.000 0.508 18 R N 2.722 123.148 120.500 -0.123 0.000 3.656 18 R HA -0.220 4.121 4.340 0.002 0.000 0.297 18 R C 0.835 177.099 176.300 -0.060 0.000 1.166 18 R CA 0.479 56.532 56.100 -0.079 0.000 0.799 18 R CB -1.877 28.243 30.300 -0.300 0.000 1.285 18 R HN 1.109 nan 8.270 nan 0.000 0.477 19 G N 0.695 109.608 108.800 0.188 0.000 2.584 19 G HA2 -0.332 3.629 3.960 0.002 0.000 0.229 19 G HA3 -0.332 3.629 3.960 0.002 0.000 0.229 19 G C -0.730 174.187 174.900 0.028 0.000 1.320 19 G CA 0.156 45.340 45.100 0.141 0.000 0.891 19 G HN 0.322 nan 8.290 nan 0.000 0.573 20 D N 0.784 121.164 120.400 -0.034 0.000 2.608 20 D HA 0.430 5.071 4.640 0.002 0.000 0.224 20 D C 1.998 178.217 176.300 -0.135 0.000 1.123 20 D CA 0.882 54.862 54.000 -0.033 0.000 1.030 20 D CB -0.309 40.479 40.800 -0.020 0.000 1.093 20 D HN 0.768 nan 8.370 nan 0.000 0.497 21 S N 2.003 117.637 115.700 -0.110 0.000 2.474 21 S HA -0.162 4.309 4.470 0.002 0.000 0.235 21 S C 1.750 176.318 174.600 -0.052 0.000 0.997 21 S CA 0.425 58.525 58.200 -0.168 0.000 0.949 21 S CB -0.027 63.114 63.200 -0.098 0.000 0.766 21 S HN 0.442 nan 8.310 nan 0.000 0.517 22 K N 1.667 122.091 120.400 0.039 0.000 2.103 22 K HA 0.015 4.336 4.320 0.002 0.000 0.204 22 K C 1.286 178.034 176.600 0.246 0.000 1.052 22 K CA 1.518 57.890 56.287 0.141 0.000 0.945 22 K CB -0.174 32.387 32.500 0.101 0.000 0.722 22 K HN 0.539 nan 8.250 nan 0.000 0.443 23 N N -0.819 117.949 118.700 0.113 0.000 2.368 23 N HA 0.063 4.804 4.740 0.002 0.000 0.178 23 N C -0.998 174.474 175.510 -0.063 0.000 1.076 23 N CA -0.213 52.936 53.050 0.164 0.000 0.889 23 N CB 1.380 39.931 38.487 0.107 0.000 1.040 23 N HN -0.131 nan 8.380 nan 0.000 0.463 24 V N 1.687 121.254 119.914 -0.579 0.000 2.789 24 V HA 0.391 4.512 4.120 0.002 0.000 0.311 24 V C -2.431 172.702 176.094 -1.602 0.000 1.073 24 V CA -2.312 59.289 62.300 -1.165 0.000 0.921 24 V CB 2.116 33.557 31.823 -0.637 0.000 1.009 24 V HN -0.089 nan 8.190 nan 0.000 0.426 25 P HA -0.014 nan 4.420 nan 0.000 0.260 25 P C 0.013 176.870 177.300 -0.738 0.000 1.172 25 P CA 0.263 62.641 63.100 -1.204 0.000 0.760 25 P CB 0.175 31.451 31.700 -0.707 0.000 0.773 26 E N 2.786 122.672 120.200 -0.523 0.000 2.467 26 E HA -0.112 4.239 4.350 0.002 0.000 0.264 26 E C -0.217 176.146 176.600 -0.394 0.000 1.020 26 E CA -0.408 55.756 56.400 -0.393 0.000 0.945 26 E CB -0.554 29.003 29.700 -0.239 0.000 0.942 26 E HN 0.362 nan 8.360 nan 0.000 0.449 27 N N 0.376 118.804 118.700 -0.453 0.000 2.714 27 N HA -0.205 4.536 4.740 0.002 0.000 0.252 27 N C -1.165 174.045 175.510 -0.500 0.000 1.014 27 N CA 1.034 53.837 53.050 -0.412 0.000 0.735 27 N CB -1.054 37.370 38.487 -0.104 0.000 0.924 27 N HN 0.782 nan 8.380 nan 0.000 0.540 28 T N -3.755 110.305 114.554 -0.824 0.000 2.916 28 T HA 0.524 4.875 4.350 0.002 0.000 0.292 28 T C 1.201 175.550 174.700 -0.585 0.000 1.055 28 T CA -1.116 60.671 62.100 -0.521 0.000 1.009 28 T CB 1.528 70.166 68.868 -0.384 0.000 1.118 28 T HN -0.144 nan 8.240 nan 0.000 0.497 29 I N 1.089 121.548 120.570 -0.184 0.000 2.264 29 I HA -0.129 4.043 4.170 0.002 0.000 0.248 29 I C 2.922 178.992 176.117 -0.078 0.000 1.111 29 I CA 1.867 63.165 61.300 -0.003 0.000 1.382 29 I CB -1.861 36.151 38.000 0.021 0.000 1.060 29 I HN 0.926 nan 8.210 nan 0.000 0.418 30 A N 0.812 123.546 122.820 -0.144 0.000 1.902 30 A HA -0.119 4.202 4.320 0.002 0.000 0.217 30 A C 2.574 180.044 177.584 -0.190 0.000 1.181 30 A CA 1.977 53.944 52.037 -0.116 0.000 0.623 30 A CB -0.700 18.252 19.000 -0.081 0.000 0.818 30 A HN 0.418 nan 8.150 nan 0.000 0.443 31 A N -1.065 121.528 122.820 -0.378 0.000 1.898 31 A HA 0.085 4.407 4.320 0.002 0.000 0.216 31 A C 1.874 179.322 177.584 -0.226 0.000 1.181 31 A CA 1.483 53.271 52.037 -0.415 0.000 0.620 31 A CB -0.668 17.946 19.000 -0.643 0.000 0.819 31 A HN 0.438 nan 8.150 nan 0.000 0.442 32 F N 0.161 120.068 119.950 -0.071 0.000 2.206 32 F HA -0.004 4.524 4.527 0.002 0.000 0.298 32 F C 2.167 177.931 175.800 -0.060 0.000 1.090 32 F CA 1.261 59.248 58.000 -0.021 0.000 1.323 32 F CB -0.572 38.415 39.000 -0.021 0.000 1.028 32 F HN 0.212 nan 8.300 nan 0.000 0.492 33 K N 0.333 120.784 120.400 0.085 0.000 2.057 33 K HA -0.209 4.112 4.320 0.002 0.000 0.207 33 K C 2.375 178.966 176.600 -0.014 0.000 1.049 33 K CA 1.142 57.428 56.287 -0.001 0.000 0.931 33 K CB -0.010 32.489 32.500 -0.002 0.000 0.714 33 K HN -0.071 nan 8.250 nan 0.000 0.440 34 R N 0.682 121.180 120.500 -0.003 0.000 2.096 34 R HA -0.019 4.322 4.340 0.002 0.000 0.235 34 R C 1.894 178.216 176.300 0.037 0.000 1.127 34 R CA 1.685 57.789 56.100 0.008 0.000 0.968 34 R CB -0.696 29.597 30.300 -0.012 0.000 0.861 34 R HN 0.319 nan 8.270 nan 0.000 0.440 35 A N 0.039 122.907 122.820 0.079 0.000 1.933 35 A HA -0.145 4.176 4.320 0.002 0.000 0.218 35 A C 2.210 179.887 177.584 0.154 0.000 1.175 35 A CA 1.723 53.863 52.037 0.171 0.000 0.628 35 A CB -0.435 18.755 19.000 0.317 0.000 0.814 35 A HN 0.386 nan 8.150 nan 0.000 0.444 36 M N -0.939 118.631 119.600 -0.051 0.000 2.132 36 M HA -0.155 4.326 4.480 0.002 0.000 0.263 36 M C 2.009 178.264 176.300 -0.075 0.000 1.065 36 M CA 1.687 56.820 55.300 -0.279 0.000 1.122 36 M CB -0.418 31.869 32.600 -0.522 0.000 1.365 36 M HN 0.464 nan 8.290 nan 0.000 0.411 37 E N 0.425 120.603 120.200 -0.037 0.000 2.150 37 E HA -0.127 4.224 4.350 0.002 0.000 0.193 37 E C 1.927 178.544 176.600 0.028 0.000 0.985 37 E CA 0.925 57.323 56.400 -0.004 0.000 0.814 37 E CB -0.142 29.558 29.700 0.001 0.000 0.752 37 E HN 0.488 nan 8.360 nan 0.000 0.466 38 L N -0.557 120.696 121.223 0.050 0.000 2.291 38 L HA 0.000 4.341 4.340 0.002 0.000 0.214 38 L C 1.359 178.275 176.870 0.077 0.000 1.120 38 L CA 0.720 55.598 54.840 0.063 0.000 0.799 38 L CB -0.036 42.068 42.059 0.074 0.000 0.925 38 L HN 0.347 nan 8.230 nan 0.000 0.446 39 G N -0.433 108.427 108.800 0.100 0.000 2.141 39 G HA2 -0.155 3.806 3.960 0.002 0.000 0.195 39 G HA3 -0.155 3.806 3.960 0.002 0.000 0.195 39 G C 0.240 175.239 174.900 0.164 0.000 1.012 39 G CA -0.179 44.991 45.100 0.117 0.000 0.696 39 G HN 0.464 nan 8.290 nan 0.000 0.508 40 A N -0.247 122.716 122.820 0.238 0.000 2.366 40 A HA 0.590 4.911 4.320 0.002 0.000 0.249 40 A C 1.180 178.927 177.584 0.272 0.000 1.084 40 A CA 0.584 52.767 52.037 0.244 0.000 0.794 40 A CB 0.395 19.564 19.000 0.281 0.000 1.034 40 A HN 0.198 nan 8.150 nan 0.000 0.491 41 D N 0.259 120.708 120.400 0.082 0.000 2.289 41 D HA 0.226 4.867 4.640 0.002 0.000 0.207 41 D C 0.872 176.935 176.300 -0.396 0.000 0.966 41 D CA 1.645 55.630 54.000 -0.025 0.000 0.868 41 D CB 0.430 41.237 40.800 0.012 0.000 0.943 41 D HN 0.750 nan 8.370 nan 0.000 0.514 42 G N 0.317 108.754 108.800 -0.605 0.000 2.428 42 G HA2 0.495 4.456 3.960 0.002 0.000 0.304 42 G HA3 0.495 4.456 3.960 0.002 0.000 0.304 42 G C -1.658 172.920 174.900 -0.536 0.000 1.303 42 G CA -0.756 43.692 45.100 -1.087 0.000 0.825 42 G HN 0.085 nan 8.290 nan 0.000 0.484 43 I N -2.890 117.479 120.570 -0.336 0.000 2.828 43 I HA 0.826 4.997 4.170 0.002 0.000 0.302 43 I C -0.971 175.125 176.117 -0.035 0.000 1.101 43 I CA -1.053 60.239 61.300 -0.013 0.000 1.031 43 I CB 2.656 40.725 38.000 0.116 0.000 1.231 43 I HN 0.455 nan 8.210 nan 0.000 0.427 44 E N 4.597 124.830 120.200 0.055 0.000 2.183 44 E HA 0.689 5.040 4.350 0.002 0.000 0.271 44 E C -1.802 174.817 176.600 0.032 0.000 0.919 44 E CA -0.578 55.848 56.400 0.042 0.000 0.781 44 E CB 2.321 32.109 29.700 0.147 0.000 1.140 44 E HN 0.702 nan 8.360 nan 0.000 0.402 45 L N 0.959 122.170 121.223 -0.020 0.000 2.491 45 L HA 0.666 5.007 4.340 0.002 0.000 0.254 45 L C -1.080 175.781 176.870 -0.015 0.000 1.048 45 L CA -0.826 54.016 54.840 0.004 0.000 0.855 45 L CB 1.880 43.898 42.059 -0.069 0.000 1.466 45 L HN 0.163 nan 8.230 nan 0.000 0.409 46 D N 1.404 121.809 120.400 0.008 0.000 2.375 46 D HA 0.572 5.213 4.640 0.002 0.000 0.247 46 D C -0.708 175.557 176.300 -0.058 0.000 1.061 46 D CA -0.244 53.749 54.000 -0.011 0.000 0.834 46 D CB 2.902 43.715 40.800 0.022 0.000 1.247 46 D HN 0.653 nan 8.370 nan 0.000 0.489 47 V N -0.491 119.371 119.914 -0.088 0.000 2.547 47 V HA 0.625 4.747 4.120 0.002 0.000 0.299 47 V C -0.377 175.591 176.094 -0.209 0.000 1.040 47 V CA -0.620 61.598 62.300 -0.136 0.000 0.913 47 V CB 1.939 33.683 31.823 -0.133 0.000 0.992 47 V HN 0.468 nan 8.190 nan 0.000 0.449 48 Q N 2.697 122.318 119.800 -0.299 0.000 2.553 48 Q HA 0.695 5.036 4.340 0.002 0.000 0.293 48 Q C -1.600 174.053 176.000 -0.578 0.000 1.038 48 Q CA -0.933 54.499 55.803 -0.618 0.000 0.777 48 Q CB 3.193 31.698 28.738 -0.389 0.000 1.487 48 Q HN 0.751 nan 8.270 nan 0.000 0.426 49 L N 1.008 121.707 121.223 -0.874 0.000 2.334 49 L HA 0.507 4.848 4.340 0.002 0.000 0.276 49 L C 0.423 177.266 176.870 -0.045 0.000 1.014 49 L CA -0.638 54.013 54.840 -0.315 0.000 0.815 49 L CB 1.837 43.800 42.059 -0.161 0.000 1.268 49 L HN 0.796 nan 8.230 nan 0.000 0.428 50 T N -1.857 112.717 114.554 0.034 0.000 2.732 50 T HA 0.119 4.470 4.350 0.002 0.000 0.287 50 T C 0.995 175.777 174.700 0.137 0.000 0.993 50 T CA -0.565 61.607 62.100 0.120 0.000 0.966 50 T CB 1.085 70.038 68.868 0.141 0.000 1.047 50 T HN 0.611 nan 8.240 nan 0.000 0.527 51 K N 0.389 120.877 120.400 0.146 0.000 2.103 51 K HA -0.155 4.166 4.320 0.002 0.000 0.207 51 K C 1.028 177.674 176.600 0.078 0.000 1.048 51 K CA 1.842 58.192 56.287 0.105 0.000 0.930 51 K CB -0.286 32.264 32.500 0.082 0.000 0.716 51 K HN 0.800 nan 8.250 nan 0.000 0.444 52 D N -1.642 118.816 120.400 0.097 0.000 2.388 52 D HA 0.116 4.757 4.640 0.002 0.000 0.221 52 D C 0.602 176.873 176.300 -0.049 0.000 1.133 52 D CA 0.413 54.450 54.000 0.062 0.000 0.831 52 D CB 0.414 41.292 40.800 0.131 0.000 0.962 52 D HN 0.302 nan 8.370 nan 0.000 0.502 53 G N 0.568 109.349 108.800 -0.032 0.000 2.142 53 G HA2 -0.225 3.736 3.960 0.002 0.000 0.225 53 G HA3 -0.225 3.736 3.960 0.002 0.000 0.225 53 G C -0.309 174.449 174.900 -0.237 0.000 1.015 53 G CA -0.405 44.628 45.100 -0.112 0.000 0.716 53 G HN 0.535 nan 8.290 nan 0.000 0.508 54 H N -0.646 118.391 119.070 -0.056 0.000 2.467 54 H HA 0.425 4.982 4.556 0.002 0.000 0.331 54 H C 0.702 175.954 175.328 -0.126 0.000 1.120 54 H CA -0.422 55.562 56.048 -0.107 0.000 1.270 54 H CB 1.421 31.112 29.762 -0.118 0.000 1.466 54 H HN 0.142 nan 8.280 nan 0.000 0.504 55 L N 3.844 125.045 121.223 -0.037 0.000 2.325 55 L HA 0.122 4.463 4.340 0.002 0.000 0.284 55 L C 0.303 177.112 176.870 -0.102 0.000 1.089 55 L CA -0.410 54.378 54.840 -0.088 0.000 0.836 55 L CB 0.302 42.321 42.059 -0.066 0.000 1.184 55 L HN 0.297 nan 8.230 nan 0.000 0.444 56 V N 1.746 121.591 119.914 -0.115 0.000 2.919 56 V HA 0.589 4.710 4.120 0.002 0.000 0.316 56 V C -0.164 175.863 176.094 -0.111 0.000 1.077 56 V CA -0.864 61.372 62.300 -0.107 0.000 0.977 56 V CB 2.089 33.861 31.823 -0.086 0.000 1.039 56 V HN 0.272 nan 8.190 nan 0.000 0.441 57 V N 4.490 124.354 119.914 -0.083 0.000 2.318 57 V HA 0.644 4.765 4.120 0.002 0.000 0.271 57 V C -0.186 175.889 176.094 -0.032 0.000 1.030 57 V CA -0.052 62.221 62.300 -0.045 0.000 0.844 57 V CB 0.445 32.283 31.823 0.026 0.000 1.015 57 V HN 0.859 nan 8.190 nan 0.000 0.460 58 I N 2.337 122.886 120.570 -0.034 0.000 2.785 58 I HA 0.339 4.510 4.170 0.002 0.000 0.293 58 I C 0.712 176.836 176.117 0.011 0.000 1.446 58 I CA -0.468 60.818 61.300 -0.023 0.000 1.028 58 I CB 1.994 39.961 38.000 -0.055 0.000 1.349 58 I HN 0.671 nan 8.210 nan 0.000 0.438 59 H N 4.602 123.644 119.070 -0.046 0.000 2.266 59 H HA 0.054 4.611 4.556 0.002 0.000 0.308 59 H C -0.380 174.949 175.328 0.002 0.000 1.057 59 H CA 1.362 57.396 56.048 -0.023 0.000 1.330 59 H CB 0.365 30.109 29.762 -0.031 0.000 1.400 59 H HN 0.573 nan 8.280 nan 0.000 0.503 60 D N 1.126 121.554 120.400 0.048 0.000 2.423 60 D HA -0.025 4.617 4.640 0.002 0.000 0.238 60 D C 1.092 177.380 176.300 -0.021 0.000 1.142 60 D CA 0.242 54.238 54.000 -0.007 0.000 0.884 60 D CB 0.570 41.400 40.800 0.050 0.000 1.199 60 D HN 0.429 nan 8.370 nan 0.000 0.438 61 E N -0.374 119.829 120.200 0.004 0.000 2.478 61 E HA -0.027 4.324 4.350 0.002 0.000 0.198 61 E C 0.390 177.031 176.600 0.069 0.000 1.046 61 E CA 0.532 57.001 56.400 0.115 0.000 0.870 61 E CB 0.129 29.949 29.700 0.199 0.000 0.818 61 E HN 0.515 nan 8.360 nan 0.000 0.527 62 T N -2.605 111.894 114.554 -0.092 0.000 2.908 62 T HA 0.301 4.652 4.350 0.002 0.000 0.290 62 T C 0.920 175.553 174.700 -0.111 0.000 1.034 62 T CA -0.827 61.153 62.100 -0.200 0.000 1.010 62 T CB 1.986 70.623 68.868 -0.385 0.000 1.068 62 T HN -0.090 nan 8.240 nan 0.000 0.481 63 V N -1.358 118.485 119.914 -0.119 0.000 3.623 63 V HA 0.146 4.267 4.120 0.002 0.000 0.271 63 V C 1.347 177.377 176.094 -0.107 0.000 1.248 63 V CA 0.629 62.838 62.300 -0.151 0.000 1.156 63 V CB -1.131 30.500 31.823 -0.320 0.000 0.870 63 V HN 0.771 nan 8.190 nan 0.000 0.453 64 D N 1.560 121.909 120.400 -0.085 0.000 2.116 64 D HA -0.206 4.436 4.640 0.002 0.000 0.193 64 D C 2.211 178.488 176.300 -0.039 0.000 0.998 64 D CA 2.118 56.084 54.000 -0.056 0.000 0.836 64 D CB -0.272 40.490 40.800 -0.063 0.000 0.951 64 D HN 0.492 nan 8.370 nan 0.000 0.449 65 R N -0.090 120.390 120.500 -0.034 0.000 2.075 65 R HA -0.092 4.250 4.340 0.002 0.000 0.232 65 R C 1.814 178.110 176.300 -0.007 0.000 1.126 65 R CA 1.843 57.935 56.100 -0.013 0.000 0.963 65 R CB -0.125 30.175 30.300 0.001 0.000 0.858 65 R HN 0.382 nan 8.270 nan 0.000 0.435 66 T N -2.885 111.658 114.554 -0.019 0.000 3.044 66 T HA 0.071 4.422 4.350 0.002 0.000 0.250 66 T C 0.850 175.530 174.700 -0.032 0.000 1.081 66 T CA 0.332 62.420 62.100 -0.020 0.000 1.040 66 T CB 0.214 69.059 68.868 -0.038 0.000 0.962 66 T HN 0.330 nan 8.240 nan 0.000 0.506 67 T N 0.442 114.967 114.554 -0.049 0.000 2.883 67 T HA 0.454 4.805 4.350 0.002 0.000 0.284 67 T C 0.294 174.973 174.700 -0.036 0.000 1.041 67 T CA -0.627 61.439 62.100 -0.056 0.000 1.007 67 T CB 1.479 70.282 68.868 -0.109 0.000 1.220 67 T HN 0.074 nan 8.240 nan 0.000 0.552 68 N N -0.583 118.101 118.700 -0.027 0.000 2.314 68 N HA 0.252 4.993 4.740 0.002 0.000 0.200 68 N C 0.590 176.101 175.510 0.002 0.000 1.135 68 N CA -0.346 52.701 53.050 -0.006 0.000 0.835 68 N CB -0.094 38.396 38.487 0.005 0.000 0.989 68 N HN 0.851 nan 8.380 nan 0.000 0.478 69 G N -0.642 108.148 108.800 -0.018 0.000 2.601 69 G HA2 0.616 4.578 3.960 0.002 0.000 0.317 69 G HA3 0.616 4.578 3.960 0.002 0.000 0.317 69 G C -1.071 173.857 174.900 0.046 0.000 1.246 69 G CA -0.621 44.497 45.100 0.030 0.000 1.012 69 G HN 0.186 nan 8.290 nan 0.000 0.494 70 E N -1.335 118.958 120.200 0.155 0.000 2.314 70 E HA 0.578 4.929 4.350 0.002 0.000 0.272 70 E C -0.110 176.638 176.600 0.247 0.000 0.884 70 E CA -0.274 56.200 56.400 0.124 0.000 0.753 70 E CB 2.462 32.209 29.700 0.079 0.000 1.213 70 E HN 1.212 nan 8.360 nan 0.000 0.432 71 G N 1.062 109.938 108.800 0.125 0.000 2.479 71 G HA2 -0.128 3.833 3.960 0.002 0.000 0.686 71 G HA3 -0.128 3.833 3.960 0.002 0.000 0.686 71 G C -1.100 173.890 174.900 0.150 0.000 1.295 71 G CA -1.183 44.019 45.100 0.170 0.000 0.922 71 G HN 0.296 nan 8.290 nan 0.000 0.582 72 F N -0.167 119.912 119.950 0.214 0.000 2.471 72 F HA 0.350 4.878 4.527 0.002 0.000 0.353 72 F C 2.126 178.108 175.800 0.305 0.000 1.113 72 F CA 0.250 58.362 58.000 0.187 0.000 1.262 72 F CB 1.289 40.356 39.000 0.111 0.000 1.146 72 F HN 0.264 nan 8.300 nan 0.000 0.578 73 V N 2.629 122.773 119.914 0.384 0.000 2.332 73 V HA -0.315 3.807 4.120 0.002 0.000 0.248 73 V C 2.156 178.469 176.094 0.364 0.000 1.055 73 V CA 2.317 64.794 62.300 0.296 0.000 1.038 73 V CB -0.812 31.115 31.823 0.174 0.000 0.651 73 V HN 0.818 nan 8.190 nan 0.000 0.450 74 K N -0.102 120.524 120.400 0.377 0.000 2.442 74 K HA -0.143 4.178 4.320 0.002 0.000 0.198 74 K C 1.047 177.773 176.600 0.210 0.000 1.042 74 K CA 1.698 58.165 56.287 0.300 0.000 0.958 74 K CB -0.193 32.444 32.500 0.229 0.000 0.766 74 K HN 0.360 nan 8.250 nan 0.000 0.474 75 D N -0.131 120.417 120.400 0.247 0.000 2.360 75 D HA 0.101 4.742 4.640 0.002 0.000 0.210 75 D C -0.609 175.685 176.300 -0.011 0.000 1.047 75 D CA 0.224 54.281 54.000 0.094 0.000 0.854 75 D CB 0.146 40.983 40.800 0.061 0.000 0.936 75 D HN 0.110 nan 8.370 nan 0.000 0.514 76 F N 1.313 121.312 119.950 0.081 0.000 2.420 76 F HA 0.196 4.724 4.527 0.002 0.000 0.342 76 F C 1.302 177.131 175.800 0.050 0.000 1.113 76 F CA -0.847 57.186 58.000 0.055 0.000 1.059 76 F CB 1.244 40.271 39.000 0.045 0.000 1.128 76 F HN -0.307 nan 8.300 nan 0.000 0.475 77 T N 0.786 115.450 114.554 0.183 0.000 2.816 77 T HA 0.170 4.521 4.350 0.002 0.000 0.282 77 T C 1.026 175.805 174.700 0.133 0.000 0.993 77 T CA -0.792 61.391 62.100 0.137 0.000 0.994 77 T CB 1.028 69.947 68.868 0.084 0.000 1.025 77 T HN 0.573 nan 8.240 nan 0.000 0.529 78 L N 0.379 121.646 121.223 0.073 0.000 2.079 78 L HA -0.035 4.306 4.340 0.002 0.000 0.210 78 L C 2.636 179.485 176.870 -0.034 0.000 1.081 78 L CA 1.997 56.813 54.840 -0.040 0.000 0.752 78 L CB -1.006 40.876 42.059 -0.295 0.000 0.896 78 L HN 0.965 nan 8.230 nan 0.000 0.433 79 E N -0.930 119.262 120.200 -0.013 0.000 2.072 79 E HA -0.214 4.138 4.350 0.002 0.000 0.191 79 E C 1.883 178.512 176.600 0.048 0.000 0.985 79 E CA 1.199 57.599 56.400 0.001 0.000 0.801 79 E CB 0.042 29.746 29.700 0.005 0.000 0.750 79 E HN 0.544 nan 8.360 nan 0.000 0.452 80 E N 0.513 120.775 120.200 0.104 0.000 2.107 80 E HA -0.140 4.211 4.350 0.002 0.000 0.191 80 E C 2.157 178.923 176.600 0.277 0.000 0.982 80 E CA 0.534 57.050 56.400 0.193 0.000 0.809 80 E CB -0.171 29.654 29.700 0.209 0.000 0.756 80 E HN 0.400 nan 8.360 nan 0.000 0.459 81 I N 0.805 121.505 120.570 0.217 0.000 2.676 81 I HA -0.155 4.016 4.170 0.002 0.000 0.259 81 I C 1.826 177.908 176.117 -0.057 0.000 1.194 81 I CA 0.741 62.039 61.300 -0.002 0.000 1.473 81 I CB 0.227 38.198 38.000 -0.047 0.000 1.096 81 I HN -0.147 nan 8.210 nan 0.000 0.443 82 K N 0.806 121.197 120.400 -0.016 0.000 2.486 82 K HA -0.045 4.276 4.320 0.002 0.000 0.194 82 K C 1.611 178.201 176.600 -0.017 0.000 1.033 82 K CA 0.583 56.850 56.287 -0.033 0.000 1.004 82 K CB 0.073 32.551 32.500 -0.036 0.000 0.798 82 K HN 0.387 nan 8.250 nan 0.000 0.495 83 K N 0.255 120.660 120.400 0.009 0.000 2.305 83 K HA 0.104 4.425 4.320 0.002 0.000 0.199 83 K C 0.720 177.322 176.600 0.004 0.000 1.047 83 K CA 0.160 56.459 56.287 0.020 0.000 0.976 83 K CB 0.154 32.687 32.500 0.055 0.000 0.765 83 K HN 0.024 nan 8.250 nan 0.000 0.474 84 L N 1.531 122.736 121.223 -0.029 0.000 2.436 84 L HA 0.097 4.439 4.340 0.002 0.000 0.265 84 L C 0.201 177.042 176.870 -0.049 0.000 1.168 84 L CA -0.426 54.381 54.840 -0.055 0.000 0.815 84 L CB 0.261 42.233 42.059 -0.145 0.000 1.109 84 L HN 0.011 nan 8.230 nan 0.000 0.462 85 D N 1.279 121.658 120.400 -0.035 0.000 2.373 85 D HA 0.337 4.978 4.640 0.002 0.000 0.227 85 D C 0.151 176.433 176.300 -0.030 0.000 1.091 85 D CA -0.329 53.658 54.000 -0.021 0.000 0.840 85 D CB 1.946 42.748 40.800 0.003 0.000 1.060 85 D HN 0.579 nan 8.370 nan 0.000 0.502 86 A N 2.642 125.434 122.820 -0.046 0.000 2.379 86 A HA 0.404 4.725 4.320 0.002 0.000 0.236 86 A C 1.367 178.920 177.584 -0.052 0.000 1.272 86 A CA 0.443 52.442 52.037 -0.064 0.000 0.886 86 A CB 0.330 19.269 19.000 -0.101 0.000 0.962 86 A HN 0.574 nan 8.150 nan 0.000 0.504 87 G N -0.650 108.152 108.800 0.004 0.000 2.707 87 G HA2 0.154 4.115 3.960 0.002 0.000 0.198 87 G HA3 0.154 4.115 3.960 0.002 0.000 0.198 87 G C 1.186 176.190 174.900 0.175 0.000 1.065 87 G CA 0.688 45.828 45.100 0.066 0.000 0.763 87 G HN 0.304 nan 8.290 nan 0.000 0.625 88 I N 1.359 122.003 120.570 0.123 0.000 2.248 88 I HA -0.087 4.084 4.170 0.002 0.000 0.248 88 I C 2.426 178.616 176.117 0.121 0.000 1.107 88 I CA 1.571 62.943 61.300 0.120 0.000 1.373 88 I CB 0.021 38.059 38.000 0.064 0.000 1.055 88 I HN 0.000 nan 8.210 nan 0.000 0.418 89 K N -0.878 119.582 120.400 0.100 0.000 2.211 89 K HA -0.187 4.134 4.320 0.002 0.000 0.203 89 K C 2.093 178.758 176.600 0.109 0.000 1.050 89 K CA 1.507 57.842 56.287 0.079 0.000 0.945 89 K CB -0.293 32.239 32.500 0.052 0.000 0.732 89 K HN 0.356 nan 8.250 nan 0.000 0.451 90 F N 0.455 120.418 119.950 0.020 0.000 2.270 90 F HA 0.069 4.597 4.527 0.002 0.000 0.295 90 F C 0.803 176.676 175.800 0.121 0.000 1.087 90 F CA 0.914 58.924 58.000 0.018 0.000 1.365 90 F CB 0.628 39.574 39.000 -0.090 0.000 1.056 90 F HN -0.069 nan 8.300 nan 0.000 0.506 91 G N -0.489 108.548 108.800 0.396 0.000 2.556 91 G HA2 0.103 4.064 3.960 0.002 0.000 0.294 91 G HA3 0.103 4.064 3.960 0.002 0.000 0.294 91 G C -0.369 174.671 174.900 0.233 0.000 1.516 91 G CA -0.219 45.069 45.100 0.314 0.000 0.824 91 G HN 0.075 nan 8.290 nan 0.000 0.535 92 E N 0.424 120.671 120.200 0.077 0.000 2.153 92 E HA -0.147 4.204 4.350 0.002 0.000 0.194 92 E C 2.084 178.650 176.600 -0.057 0.000 0.988 92 E CA 1.350 57.760 56.400 0.017 0.000 0.811 92 E CB 0.036 29.730 29.700 -0.011 0.000 0.746 92 E HN 0.488 nan 8.360 nan 0.000 0.466 93 K N -0.227 120.057 120.400 -0.195 0.000 2.211 93 K HA -0.143 4.179 4.320 0.002 0.000 0.204 93 K C 0.614 176.919 176.600 -0.493 0.000 1.047 93 K CA 1.068 57.095 56.287 -0.432 0.000 0.935 93 K CB -0.051 32.010 32.500 -0.732 0.000 0.728 93 K HN 0.144 nan 8.250 nan 0.000 0.452 94 F N 0.848 120.821 119.950 0.038 0.000 2.645 94 F HA 0.314 4.842 4.527 0.002 0.000 0.300 94 F C 0.576 176.377 175.800 0.002 0.000 1.115 94 F CA -0.623 57.385 58.000 0.013 0.000 1.355 94 F CB -0.093 38.916 39.000 0.015 0.000 1.026 94 F HN -0.101 nan 8.300 nan 0.000 0.536 95 A N 0.324 123.202 122.820 0.097 0.000 2.511 95 A HA 0.440 4.761 4.320 0.002 0.000 0.242 95 A C 1.548 179.158 177.584 0.044 0.000 1.069 95 A CA 0.828 52.903 52.037 0.063 0.000 0.763 95 A CB -0.497 18.520 19.000 0.028 0.000 1.001 95 A HN 0.969 nan 8.150 nan 0.000 0.498 96 G N 1.066 109.887 108.800 0.034 0.000 2.234 96 G HA2 -0.207 3.754 3.960 0.002 0.000 0.235 96 G HA3 -0.207 3.754 3.960 0.002 0.000 0.235 96 G C 0.227 175.135 174.900 0.013 0.000 0.997 96 G CA 0.465 45.576 45.100 0.018 0.000 0.623 96 G HN 1.096 nan 8.290 nan 0.000 0.514 97 E N 1.859 122.074 120.200 0.026 0.000 2.376 97 E HA 0.476 4.828 4.350 0.002 0.000 0.266 97 E C 0.964 177.546 176.600 -0.030 0.000 1.009 97 E CA -0.058 56.343 56.400 0.001 0.000 0.902 97 E CB 0.367 30.070 29.700 0.006 0.000 0.972 97 E HN 0.356 nan 8.360 nan 0.000 0.439 98 R N 3.490 123.964 120.500 -0.043 0.000 2.691 98 R HA 0.443 4.785 4.340 0.002 0.000 0.259 98 R C -0.019 176.234 176.300 -0.078 0.000 1.048 98 R CA -1.027 55.039 56.100 -0.056 0.000 1.086 98 R CB 0.424 30.697 30.300 -0.045 0.000 1.166 98 R HN 0.605 nan 8.270 nan 0.000 0.526 99 I N 4.148 124.666 120.570 -0.087 0.000 2.436 99 I HA 0.090 4.262 4.170 0.002 0.000 0.289 99 I C -1.798 174.274 176.117 -0.076 0.000 1.083 99 I CA -1.517 59.727 61.300 -0.094 0.000 1.372 99 I CB 0.716 38.648 38.000 -0.112 0.000 1.408 99 I HN 0.130 nan 8.210 nan 0.000 0.516 100 P HA 0.194 nan 4.420 nan 0.000 0.276 100 P C -0.440 176.818 177.300 -0.070 0.000 1.244 100 P CA -0.478 62.595 63.100 -0.045 0.000 0.801 100 P CB 0.673 32.378 31.700 0.009 0.000 1.006 101 T N -1.047 113.454 114.554 -0.087 0.000 2.902 101 T HA 0.208 4.559 4.350 0.002 0.000 0.280 101 T C 1.064 175.668 174.700 -0.160 0.000 0.992 101 T CA -0.644 61.385 62.100 -0.118 0.000 1.015 101 T CB 0.348 69.136 68.868 -0.132 0.000 1.044 101 T HN 0.180 nan 8.240 nan 0.000 0.520 102 L N 0.376 121.480 121.223 -0.198 0.000 2.141 102 L HA 0.043 4.384 4.340 0.002 0.000 0.209 102 L C 2.093 178.635 176.870 -0.547 0.000 1.094 102 L CA 1.608 56.196 54.840 -0.420 0.000 0.763 102 L CB -1.178 40.670 42.059 -0.352 0.000 0.908 102 L HN 0.745 nan 8.230 nan 0.000 0.437 103 Y N 0.578 120.614 120.300 -0.441 0.000 2.165 103 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 103 Y C 2.579 178.236 175.900 -0.405 0.000 1.155 103 Y CA 1.618 59.459 58.100 -0.431 0.000 1.164 103 Y CB -0.695 37.712 38.460 -0.087 0.000 0.978 103 Y HN 0.371 nan 8.280 nan 0.000 0.513 104 E N -0.701 119.446 120.200 -0.088 0.000 2.110 104 E HA -0.151 4.200 4.350 0.002 0.000 0.193 104 E C 2.262 178.781 176.600 -0.136 0.000 0.988 104 E CA 1.426 57.783 56.400 -0.071 0.000 0.804 104 E CB -0.215 29.465 29.700 -0.035 0.000 0.745 104 E HN 0.216 nan 8.360 nan 0.000 0.458 105 V N 0.736 120.479 119.914 -0.286 0.000 2.358 105 V HA -0.228 3.893 4.120 0.002 0.000 0.246 105 V C 1.909 177.812 176.094 -0.318 0.000 1.047 105 V CA 1.513 63.605 62.300 -0.347 0.000 1.035 105 V CB -0.485 30.968 31.823 -0.617 0.000 0.658 105 V HN 0.191 nan 8.190 nan 0.000 0.452 106 F N 0.722 120.372 119.950 -0.500 0.000 2.186 106 F HA -0.079 4.449 4.527 0.002 0.000 0.299 106 F C 2.435 178.126 175.800 -0.183 0.000 1.090 106 F CA 1.048 58.672 58.000 -0.627 0.000 1.307 106 F CB -0.872 37.479 39.000 -1.083 0.000 1.019 106 F HN 0.250 nan 8.300 nan 0.000 0.489 107 E N -0.134 120.058 120.200 -0.013 0.000 2.150 107 E HA -0.187 4.164 4.350 0.002 0.000 0.193 107 E C 2.163 178.825 176.600 0.103 0.000 0.985 107 E CA 0.811 57.280 56.400 0.114 0.000 0.814 107 E CB -0.320 29.442 29.700 0.103 0.000 0.752 107 E HN 0.267 nan 8.360 nan 0.000 0.466 108 L N 0.772 122.028 121.223 0.054 0.000 2.056 108 L HA -0.119 4.222 4.340 0.002 0.000 0.207 108 L C 1.947 178.851 176.870 0.056 0.000 1.078 108 L CA 1.511 56.378 54.840 0.045 0.000 0.749 108 L CB -0.088 41.988 42.059 0.028 0.000 0.901 108 L HN 0.077 nan 8.230 nan 0.000 0.433 109 I N -0.699 119.940 120.570 0.114 0.000 2.286 109 I HA 0.002 4.173 4.170 0.002 0.000 0.245 109 I C 1.958 178.186 176.117 0.186 0.000 1.104 109 I CA 0.867 62.266 61.300 0.165 0.000 1.397 109 I CB -0.924 37.320 38.000 0.406 0.000 1.072 109 I HN 0.529 nan 8.210 nan 0.000 0.417 110 G N 1.192 110.149 108.800 0.262 0.000 2.574 110 G HA2 -0.339 3.622 3.960 0.002 0.000 0.301 110 G HA3 -0.339 3.622 3.960 0.002 0.000 0.301 110 G C 0.503 175.464 174.900 0.102 0.000 1.166 110 G CA 0.522 45.734 45.100 0.188 0.000 0.971 110 G HN 0.320 nan 8.290 nan 0.000 0.542 111 D N 1.743 122.162 120.400 0.032 0.000 2.369 111 D HA 0.142 4.783 4.640 0.002 0.000 0.211 111 D C 0.897 177.175 176.300 -0.037 0.000 1.077 111 D CA 0.145 54.122 54.000 -0.038 0.000 0.842 111 D CB 0.174 40.959 40.800 -0.026 0.000 0.947 111 D HN 0.268 nan 8.370 nan 0.000 0.509 112 K N 1.673 122.081 120.400 0.013 0.000 2.489 112 K HA -0.029 4.292 4.320 0.002 0.000 0.278 112 K C 0.183 176.823 176.600 0.066 0.000 1.000 112 K CA 0.057 56.369 56.287 0.041 0.000 1.012 112 K CB 0.696 33.223 32.500 0.044 0.000 0.903 112 K HN -0.091 nan 8.250 nan 0.000 0.485 113 D N 3.018 123.463 120.400 0.074 0.000 2.551 113 D HA 0.064 4.705 4.640 0.002 0.000 0.223 113 D C -1.217 175.198 176.300 0.193 0.000 1.144 113 D CA -0.070 53.972 54.000 0.071 0.000 1.025 113 D CB -0.845 39.979 40.800 0.041 0.000 1.085 113 D HN 0.204 nan 8.370 nan 0.000 0.506 114 F N 2.768 122.735 119.950 0.028 0.000 2.507 114 F HA 0.370 4.899 4.527 0.002 0.000 0.328 114 F C -0.738 175.130 175.800 0.113 0.000 1.136 114 F CA -1.089 56.958 58.000 0.078 0.000 0.930 114 F CB 1.176 40.237 39.000 0.102 0.000 1.166 114 F HN 0.008 nan 8.300 nan 0.000 0.436 115 L N 6.038 127.068 121.223 -0.321 0.000 2.426 115 L HA 0.471 4.812 4.340 0.002 0.000 0.271 115 L C -0.950 175.794 176.870 -0.210 0.000 1.169 115 L CA -0.239 54.480 54.840 -0.201 0.000 0.836 115 L CB 0.765 42.710 42.059 -0.190 0.000 1.112 115 L HN 0.450 nan 8.230 nan 0.000 0.465 116 V N 3.831 123.728 119.914 -0.029 0.000 2.357 116 V HA 0.220 4.341 4.120 0.002 0.000 0.281 116 V C -0.259 175.798 176.094 -0.060 0.000 1.015 116 V CA -0.784 61.494 62.300 -0.036 0.000 0.827 116 V CB 1.139 33.003 31.823 0.068 0.000 1.018 116 V HN 0.705 nan 8.190 nan 0.000 0.432 117 N N 5.166 123.809 118.700 -0.096 0.000 2.439 117 N HA 0.337 5.078 4.740 0.002 0.000 0.243 117 N C -0.596 174.870 175.510 -0.073 0.000 1.088 117 N CA -0.099 52.903 53.050 -0.080 0.000 0.940 117 N CB 0.361 38.811 38.487 -0.061 0.000 1.180 117 N HN 0.658 nan 8.380 nan 0.000 0.505 118 I N 1.890 122.416 120.570 -0.074 0.000 2.325 118 I HA 0.172 4.343 4.170 0.002 0.000 0.291 118 I C 0.653 176.727 176.117 -0.072 0.000 1.019 118 I CA -0.543 60.710 61.300 -0.078 0.000 1.302 118 I CB 0.905 38.866 38.000 -0.064 0.000 1.401 118 I HN 0.427 nan 8.210 nan 0.000 0.485 119 E N 7.497 127.661 120.200 -0.060 0.000 2.156 119 E HA 0.413 4.764 4.350 0.002 0.000 0.279 119 E C -0.853 175.731 176.600 -0.028 0.000 0.965 119 E CA -0.725 55.644 56.400 -0.051 0.000 0.789 119 E CB 1.155 30.837 29.700 -0.031 0.000 1.098 119 E HN 0.509 nan 8.360 nan 0.000 0.397 120 I N 5.124 125.687 120.570 -0.011 0.000 2.352 120 I HA 0.113 4.284 4.170 0.002 0.000 0.290 120 I C 0.508 176.661 176.117 0.061 0.000 1.036 120 I CA -0.591 60.718 61.300 0.015 0.000 1.336 120 I CB 0.698 38.719 38.000 0.034 0.000 1.407 120 I HN 0.266 nan 8.210 nan 0.000 0.497 121 K N 5.033 125.475 120.400 0.070 0.000 2.401 121 K HA 0.121 4.442 4.320 0.002 0.000 0.278 121 K C 0.660 177.351 176.600 0.151 0.000 1.018 121 K CA 0.015 56.367 56.287 0.107 0.000 0.981 121 K CB 1.179 33.748 32.500 0.114 0.000 0.933 121 K HN 0.777 nan 8.250 nan 0.000 0.477 122 S N 1.629 117.399 115.700 0.118 0.000 2.965 122 S HA 0.390 4.862 4.470 0.002 0.000 0.165 122 S C 1.171 175.791 174.600 0.033 0.000 0.735 122 S CA 0.205 58.459 58.200 0.090 0.000 0.985 122 S CB -0.891 62.377 63.200 0.114 0.000 0.675 122 S HN 0.794 nan 8.310 nan 0.000 0.592 123 G N 1.962 110.762 108.800 0.000 0.000 2.581 123 G HA2 -0.344 3.617 3.960 0.002 0.000 0.291 123 G HA3 -0.344 3.617 3.960 0.002 0.000 0.291 123 G C 0.668 175.546 174.900 -0.037 0.000 1.277 123 G CA 0.520 45.605 45.100 -0.026 0.000 0.959 123 G HN 1.316 nan 8.290 nan 0.000 0.554 124 I N -0.462 120.087 120.570 -0.035 0.000 2.333 124 I HA 0.175 4.346 4.170 0.002 0.000 0.246 124 I C 1.211 177.257 176.117 -0.119 0.000 1.106 124 I CA 0.674 61.939 61.300 -0.059 0.000 1.411 124 I CB -0.180 37.803 38.000 -0.029 0.000 1.082 124 I HN 0.326 nan 8.210 nan 0.000 0.420 125 V N 3.788 123.612 119.914 -0.150 0.000 2.521 125 V HA 0.110 4.231 4.120 0.002 0.000 0.286 125 V C 0.217 176.044 176.094 -0.445 0.000 1.034 125 V CA -0.101 62.005 62.300 -0.323 0.000 1.045 125 V CB 0.734 32.331 31.823 -0.377 0.000 0.974 125 V HN 0.195 nan 8.190 nan 0.000 0.480 126 L N 5.536 126.504 121.223 -0.425 0.000 2.325 126 L HA 0.453 4.794 4.340 0.002 0.000 0.279 126 L C -0.992 175.605 176.870 -0.455 0.000 1.054 126 L CA -0.443 54.204 54.840 -0.322 0.000 0.804 126 L CB 0.907 42.861 42.059 -0.175 0.000 1.200 126 L HN 0.532 nan 8.230 nan 0.000 0.436 127 Y N 2.492 122.786 120.300 -0.010 0.000 2.686 127 Y HA 0.340 4.891 4.550 0.002 0.000 0.331 127 Y C -2.115 173.781 175.900 -0.005 0.000 0.996 127 Y CA -2.885 55.211 58.100 -0.006 0.000 1.293 127 Y CB 0.583 39.043 38.460 0.001 0.000 1.092 127 Y HN 0.381 nan 8.280 nan 0.000 0.524 128 P HA 0.170 nan 4.420 nan 0.000 0.267 128 P C 0.876 178.216 177.300 0.067 0.000 1.209 128 P CA 0.855 63.991 63.100 0.061 0.000 0.763 128 P CB 0.794 32.511 31.700 0.028 0.000 0.816 129 G N 3.194 112.027 108.800 0.054 0.000 2.155 129 G HA2 -0.334 3.628 3.960 0.002 0.000 0.257 129 G HA3 -0.334 3.628 3.960 0.002 0.000 0.257 129 G C 0.786 175.712 174.900 0.044 0.000 0.983 129 G CA 0.228 45.354 45.100 0.043 0.000 0.676 129 G HN 0.581 nan 8.290 nan 0.000 0.528 130 I N -0.260 120.347 120.570 0.062 0.000 2.439 130 I HA -0.021 4.151 4.170 0.002 0.000 0.251 130 I C 2.406 178.544 176.117 0.034 0.000 1.139 130 I CA 2.071 63.395 61.300 0.040 0.000 1.438 130 I CB 0.077 38.109 38.000 0.054 0.000 1.085 130 I HN 0.299 nan 8.210 nan 0.000 0.427 131 E N 0.780 121.006 120.200 0.044 0.000 2.072 131 E HA -0.248 4.104 4.350 0.002 0.000 0.191 131 E C 1.980 178.602 176.600 0.038 0.000 0.985 131 E CA 1.384 57.807 56.400 0.038 0.000 0.801 131 E CB -0.086 29.639 29.700 0.042 0.000 0.750 131 E HN 0.467 nan 8.360 nan 0.000 0.452 132 E N 0.597 120.821 120.200 0.039 0.000 2.072 132 E HA -0.116 4.235 4.350 0.002 0.000 0.191 132 E C 1.762 178.393 176.600 0.052 0.000 0.985 132 E CA 1.062 57.487 56.400 0.042 0.000 0.801 132 E CB -0.002 29.720 29.700 0.037 0.000 0.750 132 E HN 0.113 nan 8.360 nan 0.000 0.452 133 K N -0.002 120.427 120.400 0.049 0.000 2.148 133 K HA -0.099 4.222 4.320 0.002 0.000 0.204 133 K C 2.007 178.664 176.600 0.095 0.000 1.050 133 K CA 0.693 57.018 56.287 0.063 0.000 0.942 133 K CB -0.088 32.430 32.500 0.030 0.000 0.724 133 K HN 0.043 nan 8.250 nan 0.000 0.446 134 L N 1.279 122.545 121.223 0.072 0.000 2.044 134 L HA -0.081 4.261 4.340 0.002 0.000 0.205 134 L C 1.842 178.775 176.870 0.105 0.000 1.075 134 L CA 1.492 56.384 54.840 0.087 0.000 0.747 134 L CB -0.170 41.917 42.059 0.045 0.000 0.903 134 L HN 0.099 nan 8.230 nan 0.000 0.435 135 I N -0.456 120.158 120.570 0.073 0.000 2.226 135 I HA -0.304 3.867 4.170 0.002 0.000 0.245 135 I C 2.545 178.717 176.117 0.092 0.000 1.100 135 I CA 1.468 62.808 61.300 0.066 0.000 1.374 135 I CB -0.383 37.642 38.000 0.042 0.000 1.057 135 I HN 0.292 nan 8.210 nan 0.000 0.413 136 K N 1.079 121.540 120.400 0.101 0.000 2.097 136 K HA -0.140 4.181 4.320 0.002 0.000 0.205 136 K C 2.186 178.872 176.600 0.144 0.000 1.050 136 K CA 1.310 57.663 56.287 0.109 0.000 0.938 136 K CB -0.050 32.514 32.500 0.107 0.000 0.718 136 K HN 0.301 nan 8.250 nan 0.000 0.442 137 A N 0.927 123.874 122.820 0.211 0.000 1.930 137 A HA -0.078 4.244 4.320 0.002 0.000 0.217 137 A C 1.982 179.703 177.584 0.228 0.000 1.175 137 A CA 1.067 53.286 52.037 0.304 0.000 0.627 137 A CB -0.380 18.898 19.000 0.464 0.000 0.815 137 A HN 0.287 nan 8.150 nan 0.000 0.443 138 I N -0.804 119.852 120.570 0.143 0.000 2.353 138 I HA -0.195 3.976 4.170 0.002 0.000 0.248 138 I C 2.479 178.593 176.117 -0.006 0.000 1.119 138 I CA 1.543 62.825 61.300 -0.029 0.000 1.417 138 I CB -0.117 37.906 38.000 0.039 0.000 1.078 138 I HN 0.310 nan 8.210 nan 0.000 0.421 139 K N 0.885 121.314 120.400 0.047 0.000 2.155 139 K HA -0.199 4.122 4.320 0.002 0.000 0.203 139 K C 2.027 178.620 176.600 -0.011 0.000 1.052 139 K CA 1.225 57.531 56.287 0.032 0.000 0.948 139 K CB 0.077 32.608 32.500 0.052 0.000 0.728 139 K HN 0.227 nan 8.250 nan 0.000 0.448 140 E N -0.889 119.303 120.200 -0.012 0.000 2.208 140 E HA -0.143 4.208 4.350 0.002 0.000 0.193 140 E C 0.524 176.964 176.600 -0.266 0.000 0.988 140 E CA 0.899 57.225 56.400 -0.124 0.000 0.828 140 E CB 0.189 29.813 29.700 -0.126 0.000 0.763 140 E HN 0.369 nan 8.360 nan 0.000 0.478 141 Y N 0.060 120.272 120.300 -0.146 0.000 2.555 141 Y HA 0.255 4.806 4.550 0.002 0.000 0.259 141 Y C -0.304 175.574 175.900 -0.035 0.000 1.179 141 Y CA -0.183 57.859 58.100 -0.098 0.000 1.230 141 Y CB 0.176 38.527 38.460 -0.182 0.000 1.146 141 Y HN -0.027 nan 8.280 nan 0.000 0.526 142 N N -0.208 118.497 118.700 0.009 0.000 2.714 142 N HA -0.258 4.483 4.740 0.002 0.000 0.253 142 N C -0.398 175.020 175.510 -0.154 0.000 1.024 142 N CA 0.311 53.322 53.050 -0.066 0.000 0.726 142 N CB -1.433 36.991 38.487 -0.104 0.000 0.908 142 N HN 0.260 nan 8.380 nan 0.000 0.542 143 F N -0.072 119.727 119.950 -0.252 0.000 2.668 143 F HA 0.227 4.755 4.527 0.002 0.000 0.301 143 F C 1.633 177.337 175.800 -0.160 0.000 1.106 143 F CA -0.395 57.439 58.000 -0.276 0.000 1.289 143 F CB 0.479 39.119 39.000 -0.600 0.000 1.006 143 F HN 0.065 nan 8.300 nan 0.000 0.535 144 E N 0.360 120.567 120.200 0.012 0.000 2.097 144 E HA -0.209 4.142 4.350 0.002 0.000 0.196 144 E C 1.735 178.341 176.600 0.009 0.000 1.000 144 E CA 1.607 58.038 56.400 0.051 0.000 0.804 144 E CB -0.031 29.739 29.700 0.117 0.000 0.740 144 E HN 0.267 nan 8.360 nan 0.000 0.454 145 E N -0.305 119.872 120.200 -0.039 0.000 2.447 145 E HA 0.049 4.401 4.350 0.002 0.000 0.195 145 E C 1.221 177.775 176.600 -0.076 0.000 1.028 145 E CA 0.229 56.590 56.400 -0.065 0.000 0.876 145 E CB 0.270 29.927 29.700 -0.071 0.000 0.885 145 E HN 0.201 nan 8.360 nan 0.000 0.500 146 R N 0.492 120.959 120.500 -0.054 0.000 2.359 146 R HA 0.213 4.554 4.340 0.002 0.000 0.231 146 R C -0.020 176.329 176.300 0.082 0.000 0.913 146 R CA -0.009 56.091 56.100 -0.000 0.000 1.075 146 R CB 0.935 31.209 30.300 -0.042 0.000 1.087 146 R HN -0.145 nan 8.270 nan 0.000 0.515 147 V N 1.401 121.338 119.914 0.038 0.000 2.680 147 V HA 0.432 4.553 4.120 0.002 0.000 0.309 147 V C -0.382 175.667 176.094 -0.074 0.000 1.052 147 V CA -0.758 61.556 62.300 0.024 0.000 0.908 147 V CB 2.577 34.445 31.823 0.074 0.000 1.001 147 V HN 0.071 nan 8.190 nan 0.000 0.431 148 I N 5.122 125.640 120.570 -0.087 0.000 2.439 148 I HA 0.467 4.638 4.170 0.002 0.000 0.285 148 I C -0.683 175.376 176.117 -0.097 0.000 1.021 148 I CA -0.328 60.904 61.300 -0.114 0.000 1.091 148 I CB 1.846 39.769 38.000 -0.129 0.000 1.242 148 I HN 0.421 nan 8.210 nan 0.000 0.439 149 I N 6.128 126.640 120.570 -0.095 0.000 2.312 149 I HA 0.227 4.399 4.170 0.002 0.000 0.291 149 I C 0.454 176.485 176.117 -0.143 0.000 1.031 149 I CA 0.124 61.369 61.300 -0.093 0.000 1.293 149 I CB 1.028 38.990 38.000 -0.063 0.000 1.403 149 I HN 0.604 nan 8.210 nan 0.000 0.484 150 S N 4.150 119.743 115.700 -0.178 0.000 2.689 150 S HA 0.856 5.327 4.470 0.002 0.000 0.306 150 S C -0.467 174.040 174.600 -0.156 0.000 1.104 150 S CA -0.721 57.318 58.200 -0.268 0.000 0.973 150 S CB 2.282 65.197 63.200 -0.474 0.000 1.121 150 S HN 0.573 nan 8.310 nan 0.000 0.523 151 S N -0.725 114.886 115.700 -0.149 0.000 2.614 151 S HA 0.463 4.934 4.470 0.002 0.000 0.280 151 S C -0.922 173.663 174.600 -0.024 0.000 1.111 151 S CA -0.684 57.491 58.200 -0.042 0.000 0.847 151 S CB 0.200 63.436 63.200 0.060 0.000 1.079 151 S HN 0.592 nan 8.310 nan 0.000 0.452 152 F N 1.990 121.973 119.950 0.054 0.000 2.512 152 F HA 0.299 4.827 4.527 0.002 0.000 0.296 152 F C 1.518 177.239 175.800 -0.131 0.000 1.110 152 F CA 0.328 58.333 58.000 0.007 0.000 1.446 152 F CB 0.165 39.169 39.000 0.006 0.000 1.092 152 F HN 0.500 nan 8.300 nan 0.000 0.554 153 N N 0.268 119.058 118.700 0.151 0.000 2.521 153 N HA 0.006 4.747 4.740 0.002 0.000 0.236 153 N C 0.520 176.140 175.510 0.185 0.000 1.067 153 N CA 0.232 53.361 53.050 0.132 0.000 0.939 153 N CB -0.225 38.356 38.487 0.156 0.000 1.201 153 N HN 0.345 nan 8.380 nan 0.000 0.511 154 H N 2.041 121.182 119.070 0.119 0.000 2.546 154 H HA -0.052 4.505 4.556 0.002 0.000 0.277 154 H C 0.458 175.761 175.328 -0.042 0.000 1.004 154 H CA 0.667 56.714 56.048 -0.002 0.000 1.231 154 H CB 0.372 30.091 29.762 -0.073 0.000 1.382 154 H HN 0.596 nan 8.280 nan 0.000 0.580 155 Y N -0.048 120.327 120.300 0.126 0.000 2.314 155 Y HA -0.210 4.340 4.550 0.001 0.000 0.293 155 Y C 2.885 178.824 175.900 0.064 0.000 1.129 155 Y CA 1.056 59.202 58.100 0.077 0.000 1.201 155 Y CB 0.004 38.494 38.460 0.050 0.000 0.999 155 Y HN 0.144 nan 8.280 nan 0.000 0.541 156 S N 0.002 115.836 115.700 0.224 0.000 2.383 156 S HA -0.131 4.340 4.470 0.002 0.000 0.227 156 S C 1.858 176.514 174.600 0.093 0.000 1.026 156 S CA 1.092 59.376 58.200 0.139 0.000 0.981 156 S CB -0.425 62.849 63.200 0.123 0.000 0.818 156 S HN 0.441 nan 8.310 nan 0.000 0.472 157 L N 0.732 122.007 121.223 0.087 0.000 2.217 157 L HA 0.111 4.452 4.340 0.002 0.000 0.211 157 L C 2.762 179.644 176.870 0.020 0.000 1.107 157 L CA 0.876 55.738 54.840 0.036 0.000 0.783 157 L CB -0.424 41.646 42.059 0.018 0.000 0.919 157 L HN 0.290 nan 8.230 nan 0.000 0.442 158 R N 0.372 120.891 120.500 0.032 0.000 2.090 158 R HA -0.146 4.196 4.340 0.002 0.000 0.228 158 R C 1.648 177.967 176.300 0.032 0.000 1.110 158 R CA 1.470 57.580 56.100 0.017 0.000 0.973 158 R CB 0.024 30.328 30.300 0.007 0.000 0.869 158 R HN 0.281 nan 8.270 nan 0.000 0.440 159 D N -0.183 120.249 120.400 0.053 0.000 2.149 159 D HA -0.104 4.538 4.640 0.002 0.000 0.201 159 D C 1.879 178.195 176.300 0.027 0.000 0.972 159 D CA 0.905 54.934 54.000 0.048 0.000 0.835 159 D CB 0.001 40.839 40.800 0.062 0.000 0.966 159 D HN 0.076 nan 8.370 nan 0.000 0.476 160 V N 0.677 120.601 119.914 0.017 0.000 2.358 160 V HA -0.198 3.923 4.120 0.002 0.000 0.246 160 V C 2.326 178.403 176.094 -0.028 0.000 1.047 160 V CA 1.308 63.604 62.300 -0.008 0.000 1.035 160 V CB -0.265 31.548 31.823 -0.017 0.000 0.658 160 V HN 0.038 nan 8.190 nan 0.000 0.452 161 K N 0.587 120.976 120.400 -0.018 0.000 2.148 161 K HA -0.166 4.155 4.320 0.002 0.000 0.204 161 K C 2.010 178.606 176.600 -0.006 0.000 1.050 161 K CA 1.352 57.627 56.287 -0.021 0.000 0.942 161 K CB -0.186 32.308 32.500 -0.010 0.000 0.724 161 K HN 0.299 nan 8.250 nan 0.000 0.446 162 K N -0.143 120.261 120.400 0.007 0.000 2.076 162 K HA 0.107 4.428 4.320 0.002 0.000 0.204 162 K C 1.816 178.429 176.600 0.022 0.000 1.051 162 K CA 1.423 57.721 56.287 0.018 0.000 0.949 162 K CB -0.001 32.514 32.500 0.025 0.000 0.726 162 K HN 0.100 nan 8.250 nan 0.000 0.443 163 M N -0.489 119.122 119.600 0.018 0.000 2.288 163 M HA 0.075 4.556 4.480 0.002 0.000 0.266 163 M C 0.009 176.328 176.300 0.031 0.000 1.072 163 M CA 0.947 56.263 55.300 0.026 0.000 1.132 163 M CB 0.331 32.947 32.600 0.025 0.000 1.386 163 M HN 0.132 nan 8.290 nan 0.000 0.432 164 A N -0.057 122.754 122.820 -0.016 0.000 2.855 164 A HA 0.465 4.786 4.320 0.002 0.000 0.313 164 A C -2.273 175.199 177.584 -0.188 0.000 1.173 164 A CA -1.054 50.930 52.037 -0.089 0.000 0.753 164 A CB 0.137 19.009 19.000 -0.213 0.000 1.200 164 A HN 0.036 nan 8.150 nan 0.000 0.442 165 P HA -0.190 nan 4.420 nan 0.000 0.220 165 P C 1.253 178.541 177.300 -0.020 0.000 1.148 165 P CA 1.490 64.587 63.100 -0.006 0.000 0.803 165 P CB -0.127 31.609 31.700 0.058 0.000 0.782 166 H N -1.202 117.865 119.070 -0.005 0.000 2.495 166 H HA 0.061 4.619 4.556 0.002 0.000 0.287 166 H C 0.640 175.949 175.328 -0.032 0.000 1.033 166 H CA 0.217 56.255 56.048 -0.016 0.000 1.307 166 H CB -1.092 28.659 29.762 -0.019 0.000 1.401 166 H HN 0.138 nan 8.280 nan 0.000 0.555 167 L N 2.137 123.090 121.223 -0.450 0.000 2.380 167 L HA 0.163 4.504 4.340 0.002 0.000 0.273 167 L C 0.431 177.204 176.870 -0.162 0.000 1.138 167 L CA -0.252 54.418 54.840 -0.283 0.000 0.832 167 L CB 0.959 42.829 42.059 -0.316 0.000 1.124 167 L HN 0.012 nan 8.230 nan 0.000 0.454 168 K N 4.432 124.735 120.400 -0.162 0.000 2.322 168 K HA 0.411 4.732 4.320 0.002 0.000 0.283 168 K C -0.489 176.069 176.600 -0.071 0.000 1.042 168 K CA -0.188 56.009 56.287 -0.150 0.000 0.958 168 K CB 0.826 33.077 32.500 -0.416 0.000 0.984 168 K HN 0.449 nan 8.250 nan 0.000 0.473 169 I N -1.343 119.231 120.570 0.008 0.000 2.474 169 I HA 0.588 4.759 4.170 0.002 0.000 0.294 169 I C 0.016 176.136 176.117 0.006 0.000 1.005 169 I CA -0.877 60.410 61.300 -0.022 0.000 1.113 169 I CB 2.108 40.086 38.000 -0.037 0.000 1.289 169 I HN 0.488 nan 8.210 nan 0.000 0.436 170 G N 6.048 114.763 108.800 -0.142 0.000 2.478 170 G HA2 0.616 4.577 3.960 0.002 0.000 0.317 170 G HA3 0.616 4.577 3.960 0.002 0.000 0.317 170 G C -1.104 173.586 174.900 -0.351 0.000 1.259 170 G CA -0.610 44.316 45.100 -0.289 0.000 0.933 170 G HN 0.420 nan 8.290 nan 0.000 0.478 171 L N 2.586 123.722 121.223 -0.146 0.000 2.295 171 L HA 0.338 4.679 4.340 0.002 0.000 0.288 171 L C 0.460 177.405 176.870 0.125 0.000 1.079 171 L CA -0.177 54.579 54.840 -0.139 0.000 0.830 171 L CB 0.859 42.751 42.059 -0.278 0.000 1.200 171 L HN 0.347 nan 8.230 nan 0.000 0.438 172 L N 5.614 126.856 121.223 0.031 0.000 2.349 172 L HA 0.402 4.744 4.340 0.002 0.000 0.275 172 L C -0.731 176.240 176.870 0.169 0.000 1.115 172 L CA -0.344 54.398 54.840 -0.164 0.000 0.820 172 L CB 0.556 41.992 42.059 -1.039 0.000 1.135 172 L HN 0.619 nan 8.230 nan 0.000 0.445 173 Y N 0.670 121.152 120.300 0.303 0.000 2.565 173 Y HA 0.272 4.824 4.550 0.002 0.000 0.330 173 Y C -0.270 176.028 175.900 0.663 0.000 1.150 173 Y CA -0.941 57.477 58.100 0.530 0.000 1.055 173 Y CB 1.274 39.964 38.460 0.383 0.000 1.337 173 Y HN 0.525 nan 8.280 nan 0.000 0.457 174 Q N 1.643 121.859 119.800 0.694 0.000 2.402 174 Q HA 0.228 4.569 4.340 0.002 0.000 0.231 174 Q C 0.145 176.333 176.000 0.314 0.000 0.888 174 Q CA 0.362 56.389 55.803 0.373 0.000 0.938 174 Q CB 0.453 29.313 28.738 0.204 0.000 1.086 174 Q HN 0.860 nan 8.270 nan 0.000 0.543 175 C N 1.102 120.644 119.300 0.404 0.000 2.597 175 C HA 0.379 4.841 4.460 0.002 0.000 0.412 175 C C 1.280 176.477 174.990 0.345 0.000 1.348 175 C CA -0.487 58.707 59.018 0.293 0.000 1.769 175 C CB -0.601 27.277 27.740 0.231 0.000 2.641 175 C HN 0.492 nan 8.230 nan 0.000 0.612 176 G N 3.910 112.836 108.800 0.209 0.000 3.101 176 G HA2 0.413 4.374 3.960 0.002 0.000 0.272 176 G HA3 0.413 4.374 3.960 0.002 0.000 0.272 176 G C 0.062 175.039 174.900 0.129 0.000 0.801 176 G CA -0.551 44.666 45.100 0.195 0.000 1.978 176 G HN 0.805 nan 8.290 nan 0.000 0.591 177 L N 1.100 122.393 121.223 0.118 0.000 2.410 177 L HA 0.175 4.517 4.340 0.002 0.000 0.273 177 L C 0.275 177.111 176.870 -0.055 0.000 1.152 177 L CA -0.489 54.319 54.840 -0.055 0.000 0.855 177 L CB 1.239 43.108 42.059 -0.317 0.000 1.129 177 L HN -0.009 nan 8.230 nan 0.000 0.463 178 V N 3.087 122.943 119.914 -0.096 0.000 2.439 178 V HA 0.094 4.215 4.120 0.002 0.000 0.282 178 V C 0.392 176.306 176.094 -0.300 0.000 1.039 178 V CA -0.471 61.754 62.300 -0.126 0.000 0.913 178 V CB 0.992 32.771 31.823 -0.073 0.000 0.983 178 V HN 0.891 nan 8.190 nan 0.000 0.460 179 E N 4.380 124.253 120.200 -0.545 0.000 2.210 179 E HA -0.187 4.164 4.350 0.002 0.000 0.201 179 E C -1.780 174.138 176.600 -1.137 0.000 1.339 179 E CA 0.467 56.024 56.400 -1.404 0.000 0.699 179 E CB -0.515 28.636 29.700 -0.915 0.000 1.126 179 E HN 0.687 nan 8.360 nan 0.000 0.355 180 P HA -0.144 nan 4.420 nan 0.000 0.242 180 P C 0.966 178.120 177.300 -0.243 0.000 1.197 180 P CA 0.810 63.683 63.100 -0.379 0.000 0.765 180 P CB -0.340 31.187 31.700 -0.289 0.000 0.936 181 W N -0.773 120.439 121.300 -0.147 0.000 2.595 181 W HA -0.026 4.636 4.660 0.004 0.000 0.257 181 W C 1.865 178.281 176.519 -0.170 0.000 1.267 181 W CA 0.463 57.709 57.345 -0.165 0.000 1.300 181 W CB -2.052 27.287 29.460 -0.202 0.000 1.120 181 W HN -0.022 nan 8.180 nan 0.000 0.618 182 H N 0.785 119.764 119.070 -0.152 0.000 2.357 182 H HA -0.107 4.450 4.556 0.002 0.000 0.301 182 H C 2.076 177.377 175.328 -0.044 0.000 1.082 182 H CA 1.985 58.000 56.048 -0.056 0.000 1.342 182 H CB -0.840 28.828 29.762 -0.158 0.000 1.389 182 H HN 0.351 nan 8.280 nan 0.000 0.511 183 M N 0.705 120.314 119.600 0.015 0.000 2.117 183 M HA -0.097 4.385 4.480 0.002 0.000 0.262 183 M C 2.452 178.739 176.300 -0.021 0.000 1.065 183 M CA 1.670 56.956 55.300 -0.024 0.000 1.114 183 M CB -0.118 32.435 32.600 -0.079 0.000 1.361 183 M HN 0.186 nan 8.290 nan 0.000 0.408 184 A N 0.972 123.790 122.820 -0.002 0.000 1.902 184 A HA -0.131 4.190 4.320 0.002 0.000 0.217 184 A C 2.030 179.638 177.584 0.040 0.000 1.181 184 A CA 1.653 53.702 52.037 0.020 0.000 0.623 184 A CB -1.030 18.014 19.000 0.074 0.000 0.818 184 A HN 0.620 nan 8.150 nan 0.000 0.443 185 L N -1.151 120.115 121.223 0.071 0.000 2.093 185 L HA -0.128 4.214 4.340 0.002 0.000 0.208 185 L C 2.755 179.657 176.870 0.054 0.000 1.085 185 L CA 1.558 56.442 54.840 0.074 0.000 0.755 185 L CB -0.405 41.718 42.059 0.107 0.000 0.904 185 L HN 0.489 nan 8.230 nan 0.000 0.435 186 R N 0.535 121.063 120.500 0.046 0.000 2.096 186 R HA -0.127 4.214 4.340 0.002 0.000 0.235 186 R C 1.989 178.294 176.300 0.007 0.000 1.127 186 R CA 1.389 57.505 56.100 0.026 0.000 0.968 186 R CB -0.065 30.245 30.300 0.017 0.000 0.861 186 R HN 0.301 nan 8.270 nan 0.000 0.440 187 M N 0.508 120.103 119.600 -0.008 0.000 2.495 187 M HA 0.084 4.565 4.480 0.002 0.000 0.237 187 M C -0.505 175.792 176.300 -0.004 0.000 1.131 187 M CA 0.542 55.828 55.300 -0.023 0.000 1.032 187 M CB 0.491 33.052 32.600 -0.064 0.000 1.513 187 M HN 0.152 nan 8.290 nan 0.000 0.488 188 E N 0.262 120.472 120.200 0.017 0.000 2.389 188 E HA -0.172 4.179 4.350 0.002 0.000 0.243 188 E C -0.152 176.477 176.600 0.048 0.000 1.154 188 E CA 0.080 56.502 56.400 0.036 0.000 0.723 188 E CB -1.322 28.398 29.700 0.033 0.000 1.261 188 E HN 0.600 nan 8.360 nan 0.000 0.390 189 A N 0.182 123.027 122.820 0.043 0.000 2.363 189 A HA 0.285 4.607 4.320 0.002 0.000 0.270 189 A C 0.406 178.069 177.584 0.131 0.000 1.121 189 A CA 0.005 52.080 52.037 0.064 0.000 0.800 189 A CB 0.300 19.311 19.000 0.018 0.000 1.052 189 A HN 0.425 nan 8.150 nan 0.000 0.493 190 Y N 2.665 122.992 120.300 0.045 0.000 2.286 190 Y HA 0.097 4.649 4.550 0.002 0.000 0.293 190 Y C 0.935 176.923 175.900 0.147 0.000 1.124 190 Y CA 1.360 59.508 58.100 0.081 0.000 1.178 190 Y CB 0.136 38.637 38.460 0.068 0.000 1.010 190 Y HN 0.751 nan 8.280 nan 0.000 0.536 191 S N -0.860 114.938 115.700 0.164 0.000 2.596 191 S HA 0.584 5.055 4.470 0.002 0.000 0.270 191 S C -1.528 173.268 174.600 0.327 0.000 1.155 191 S CA -1.035 57.290 58.200 0.209 0.000 0.827 191 S CB 1.730 65.203 63.200 0.454 0.000 1.130 191 S HN 0.094 nan 8.310 nan 0.000 0.467 192 L N 1.707 123.156 121.223 0.376 0.000 2.322 192 L HA 0.514 4.856 4.340 0.002 0.000 0.281 192 L C -0.489 176.694 176.870 0.521 0.000 1.014 192 L CA -0.575 54.527 54.840 0.436 0.000 0.815 192 L CB 1.570 43.876 42.059 0.412 0.000 1.247 192 L HN 0.816 nan 8.230 nan 0.000 0.421 193 H N 3.692 122.907 119.070 0.243 0.000 2.439 193 H HA 0.258 4.815 4.556 0.002 0.000 0.239 193 H C -2.395 173.053 175.328 0.200 0.000 1.432 193 H CA -1.780 54.426 56.048 0.263 0.000 1.373 193 H CB 0.882 30.750 29.762 0.177 0.000 1.463 193 H HN 0.281 nan 8.280 nan 0.000 0.530 194 P HA 0.015 nan 4.420 nan 0.000 0.288 194 P C -0.025 176.996 177.300 -0.466 0.000 1.267 194 P CA -0.615 62.177 63.100 -0.513 0.000 0.815 194 P CB 1.165 32.574 31.700 -0.485 0.000 0.989 195 F N 3.899 123.319 119.950 -0.885 0.000 2.623 195 F HA -0.101 4.427 4.527 0.001 0.000 0.383 195 F C 1.377 176.811 175.800 -0.610 0.000 1.077 195 F CA -0.006 57.239 58.000 -1.260 0.000 1.268 195 F CB 0.180 38.572 39.000 -1.013 0.000 1.053 195 F HN 0.369 nan 8.300 nan 0.000 0.571 196 Y N 3.601 123.188 120.300 -1.189 0.000 2.616 196 Y HA -0.003 4.549 4.550 0.003 0.000 0.296 196 Y C 1.425 177.122 175.900 -0.339 0.000 1.154 196 Y CA 0.234 57.979 58.100 -0.592 0.000 1.325 196 Y CB -1.081 37.096 38.460 -0.472 0.000 1.007 196 Y HN 0.434 nan 8.280 nan 0.000 0.542 197 F N 1.855 121.028 119.950 -1.296 0.000 2.293 197 F HA -0.103 4.424 4.527 0.001 0.000 0.300 197 F C 1.488 177.122 175.800 -0.278 0.000 1.086 197 F CA 0.953 58.543 58.000 -0.683 0.000 1.375 197 F CB -0.944 37.771 39.000 -0.474 0.000 1.045 197 F HN 0.240 nan 8.300 nan 0.000 0.516 198 N N -0.243 118.441 118.700 -0.027 0.000 2.512 198 N HA -0.060 4.681 4.740 0.002 0.000 0.183 198 N C 0.121 175.653 175.510 0.038 0.000 1.073 198 N CA 0.123 53.204 53.050 0.052 0.000 0.911 198 N CB 0.076 38.626 38.487 0.105 0.000 0.964 198 N HN -0.043 nan 8.380 nan 0.000 0.447 199 I N 3.364 123.926 120.570 -0.013 0.000 2.483 199 I HA 0.086 4.257 4.170 0.002 0.000 0.291 199 I C 0.239 176.355 176.117 -0.002 0.000 1.112 199 I CA 0.337 61.638 61.300 0.002 0.000 1.350 199 I CB -1.428 36.564 38.000 -0.013 0.000 1.419 199 I HN 0.122 nan 8.210 nan 0.000 0.523 200 I N 4.910 125.494 120.570 0.023 0.000 3.074 200 I HA 0.497 4.668 4.170 0.002 0.000 0.310 200 I C -2.257 173.874 176.117 0.023 0.000 1.153 200 I CA -2.219 59.090 61.300 0.015 0.000 0.993 200 I CB 1.777 39.793 38.000 0.026 0.000 1.237 200 I HN -0.006 nan 8.210 nan 0.000 0.443 201 P HA -0.225 nan 4.420 nan 0.000 0.216 201 P C 1.331 178.641 177.300 0.017 0.000 1.157 201 P CA 1.634 64.735 63.100 0.002 0.000 0.880 201 P CB 0.163 31.861 31.700 -0.003 0.000 0.791 202 E N -0.839 119.393 120.200 0.054 0.000 2.085 202 E HA -0.214 4.138 4.350 0.002 0.000 0.194 202 E C 1.858 178.556 176.600 0.164 0.000 0.994 202 E CA 0.889 57.350 56.400 0.103 0.000 0.801 202 E CB -0.493 29.292 29.700 0.142 0.000 0.743 202 E HN 0.040 nan 8.360 nan 0.000 0.453 203 L N 0.324 121.658 121.223 0.186 0.000 2.027 203 L HA -0.134 4.207 4.340 0.002 0.000 0.206 203 L C 2.282 179.217 176.870 0.109 0.000 1.074 203 L CA 1.345 56.347 54.840 0.270 0.000 0.745 203 L CB -0.495 41.697 42.059 0.221 0.000 0.898 203 L HN 0.020 nan 8.230 nan 0.000 0.433 204 V N -0.076 119.854 119.914 0.026 0.000 2.295 204 V HA -0.298 3.823 4.120 0.002 0.000 0.246 204 V C 2.517 178.538 176.094 -0.121 0.000 1.049 204 V CA 2.169 64.443 62.300 -0.043 0.000 1.024 204 V CB -0.773 31.023 31.823 -0.046 0.000 0.648 204 V HN 0.502 nan 8.190 nan 0.000 0.447 205 E N 0.338 120.458 120.200 -0.133 0.000 2.110 205 E HA -0.141 4.210 4.350 0.002 0.000 0.193 205 E C 2.318 178.692 176.600 -0.377 0.000 0.988 205 E CA 1.214 57.498 56.400 -0.194 0.000 0.804 205 E CB -0.482 29.136 29.700 -0.137 0.000 0.745 205 E HN 0.651 nan 8.360 nan 0.000 0.458 206 G N 0.280 108.719 108.800 -0.602 0.000 2.422 206 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 206 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 206 G C 1.621 175.766 174.900 -1.258 0.000 1.140 206 G CA 0.667 44.882 45.100 -1.475 0.000 0.775 206 G HN 0.294 nan 8.290 nan 0.000 0.545 207 C N 0.089 119.052 119.300 -0.561 0.000 2.486 207 C HA 0.151 4.612 4.460 0.002 0.000 0.279 207 C C 2.816 177.661 174.990 -0.241 0.000 1.302 207 C CA 0.678 59.546 59.018 -0.250 0.000 1.720 207 C CB -0.411 27.305 27.740 -0.039 0.000 2.030 207 C HN 0.426 nan 8.230 nan 0.000 0.490 208 K N 1.026 121.286 120.400 -0.234 0.000 2.097 208 K HA -0.171 4.150 4.320 0.002 0.000 0.205 208 K C 2.130 178.615 176.600 -0.191 0.000 1.050 208 K CA 1.132 57.310 56.287 -0.181 0.000 0.938 208 K CB -0.194 32.215 32.500 -0.152 0.000 0.718 208 K HN 0.452 nan 8.250 nan 0.000 0.442 209 K N 0.868 121.110 120.400 -0.263 0.000 2.148 209 K HA -0.074 4.247 4.320 0.002 0.000 0.204 209 K C 1.148 177.622 176.600 -0.211 0.000 1.050 209 K CA 1.080 57.226 56.287 -0.235 0.000 0.942 209 K CB 0.170 32.492 32.500 -0.295 0.000 0.724 209 K HN 0.093 nan 8.250 nan 0.000 0.446 210 N N -0.190 118.351 118.700 -0.265 0.000 2.230 210 N HA 0.032 4.773 4.740 0.002 0.000 0.202 210 N C 0.246 175.701 175.510 -0.092 0.000 1.119 210 N CA 0.794 53.745 53.050 -0.166 0.000 0.851 210 N CB 1.202 39.575 38.487 -0.191 0.000 0.990 210 N HN 0.410 nan 8.380 nan 0.000 0.497 211 G N 0.887 109.624 108.800 -0.105 0.000 2.179 211 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 211 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 211 G C -0.029 174.821 174.900 -0.083 0.000 1.010 211 G CA 0.153 45.207 45.100 -0.077 0.000 0.736 211 G HN 0.183 nan 8.290 nan 0.000 0.513 212 V N 1.002 120.866 119.914 -0.083 0.000 2.407 212 V HA 0.391 4.513 4.120 0.002 0.000 0.278 212 V C 0.808 176.840 176.094 -0.102 0.000 1.037 212 V CA -0.636 61.623 62.300 -0.067 0.000 0.900 212 V CB 1.552 33.392 31.823 0.029 0.000 0.983 212 V HN 0.318 nan 8.190 nan 0.000 0.459 213 K N 4.483 124.776 120.400 -0.178 0.000 2.126 213 K HA 0.663 4.984 4.320 0.002 0.000 0.257 213 K C -1.010 175.560 176.600 -0.051 0.000 1.007 213 K CA -0.565 55.614 56.287 -0.179 0.000 0.928 213 K CB 1.263 33.587 32.500 -0.294 0.000 1.013 213 K HN 0.427 nan 8.250 nan 0.000 0.473 214 L N 2.165 123.284 121.223 -0.174 0.000 2.356 214 L HA 0.415 4.757 4.340 0.002 0.000 0.277 214 L C -1.030 175.617 176.870 -0.372 0.000 0.996 214 L CA -0.580 54.190 54.840 -0.117 0.000 0.822 214 L CB 0.964 42.970 42.059 -0.087 0.000 1.256 214 L HN 0.522 nan 8.230 nan 0.000 0.413 215 F N 4.210 124.056 119.950 -0.174 0.000 2.564 215 F HA 0.323 4.851 4.527 0.002 0.000 0.361 215 F C -2.085 173.661 175.800 -0.090 0.000 1.161 215 F CA -1.854 55.998 58.000 -0.247 0.000 1.198 215 F CB 1.079 39.695 39.000 -0.641 0.000 1.424 215 F HN 0.209 nan 8.300 nan 0.000 0.517 216 P HA 0.058 nan 4.420 nan 0.000 0.271 216 P C -0.740 176.670 177.300 0.182 0.000 1.218 216 P CA 0.026 63.165 63.100 0.066 0.000 0.780 216 P CB 1.155 32.846 31.700 -0.016 0.000 0.901 217 W N -0.097 121.254 121.300 0.085 0.000 3.060 217 W HA 0.421 5.082 4.660 0.002 0.000 0.346 217 W C -1.393 175.244 176.519 0.197 0.000 1.194 217 W CA -0.922 56.473 57.345 0.083 0.000 1.105 217 W CB -0.145 29.378 29.460 0.105 0.000 1.487 217 W HN 0.057 nan 8.180 nan 0.000 0.592 218 T N 2.154 116.985 114.554 0.463 0.000 2.779 218 T HA 0.313 4.665 4.350 0.002 0.000 0.296 218 T C -0.061 174.579 174.700 -0.100 0.000 0.938 218 T CA -0.148 62.040 62.100 0.146 0.000 1.119 218 T CB 0.995 69.830 68.868 -0.055 0.000 0.891 218 T HN 0.268 nan 8.240 nan 0.000 0.526 219 V N 4.282 124.072 119.914 -0.205 0.000 2.318 219 V HA 0.247 4.369 4.120 0.002 0.000 0.271 219 V C 0.157 176.128 176.094 -0.206 0.000 1.030 219 V CA -0.441 61.612 62.300 -0.411 0.000 0.844 219 V CB 1.135 32.723 31.823 -0.391 0.000 1.015 219 V HN 0.824 nan 8.190 nan 0.000 0.460 220 D N 2.513 122.806 120.400 -0.179 0.000 2.422 220 D HA 0.131 4.772 4.640 0.002 0.000 0.218 220 D C 0.927 177.191 176.300 -0.060 0.000 1.047 220 D CA 0.251 54.210 54.000 -0.068 0.000 0.885 220 D CB 0.437 41.232 40.800 -0.009 0.000 1.035 220 D HN 0.410 nan 8.370 nan 0.000 0.502 221 R N 1.471 121.918 120.500 -0.088 0.000 2.340 221 R HA 0.189 4.531 4.340 0.002 0.000 0.300 221 R C 1.331 177.593 176.300 -0.063 0.000 1.069 221 R CA -0.148 55.921 56.100 -0.053 0.000 0.984 221 R CB 1.571 31.852 30.300 -0.033 0.000 1.003 221 R HN -0.081 nan 8.270 nan 0.000 0.459 222 K N 2.352 122.731 120.400 -0.036 0.000 2.074 222 K HA -0.255 4.066 4.320 0.002 0.000 0.209 222 K C 0.789 177.365 176.600 -0.040 0.000 1.048 222 K CA 1.937 58.204 56.287 -0.033 0.000 0.926 222 K CB 0.276 32.766 32.500 -0.017 0.000 0.713 222 K HN 0.480 nan 8.250 nan 0.000 0.444 223 E N 0.810 120.989 120.200 -0.035 0.000 2.110 223 E HA -0.161 4.190 4.350 0.002 0.000 0.193 223 E C 1.672 178.242 176.600 -0.050 0.000 0.988 223 E CA 1.429 57.808 56.400 -0.034 0.000 0.804 223 E CB -0.108 29.578 29.700 -0.023 0.000 0.745 223 E HN 0.346 nan 8.360 nan 0.000 0.458 224 D N -0.132 120.225 120.400 -0.071 0.000 2.183 224 D HA -0.064 4.577 4.640 0.002 0.000 0.203 224 D C 1.860 178.083 176.300 -0.127 0.000 0.969 224 D CA 0.841 54.776 54.000 -0.107 0.000 0.842 224 D CB -0.107 40.569 40.800 -0.206 0.000 0.957 224 D HN 0.225 nan 8.370 nan 0.000 0.484 225 M N 0.480 120.009 119.600 -0.118 0.000 2.117 225 M HA -0.136 4.346 4.480 0.002 0.000 0.262 225 M C 2.033 178.291 176.300 -0.069 0.000 1.065 225 M CA 1.317 56.559 55.300 -0.097 0.000 1.114 225 M CB -0.193 32.364 32.600 -0.072 0.000 1.361 225 M HN -0.053 nan 8.290 nan 0.000 0.408 226 E N -0.152 120.015 120.200 -0.056 0.000 2.110 226 E HA -0.215 4.136 4.350 0.002 0.000 0.193 226 E C 2.096 178.668 176.600 -0.046 0.000 0.988 226 E CA 1.022 57.396 56.400 -0.044 0.000 0.804 226 E CB -0.134 29.545 29.700 -0.035 0.000 0.745 226 E HN 0.376 nan 8.360 nan 0.000 0.458 227 R N 0.113 120.583 120.500 -0.050 0.000 2.092 227 R HA -0.094 4.247 4.340 0.002 0.000 0.231 227 R C 2.141 178.411 176.300 -0.050 0.000 1.119 227 R CA 1.033 57.106 56.100 -0.046 0.000 0.970 227 R CB 0.095 30.369 30.300 -0.043 0.000 0.864 227 R HN 0.116 nan 8.270 nan 0.000 0.440 228 M N 0.269 119.833 119.600 -0.060 0.000 2.132 228 M HA -0.118 4.363 4.480 0.002 0.000 0.263 228 M C 2.229 178.488 176.300 -0.068 0.000 1.065 228 M CA 1.441 56.702 55.300 -0.066 0.000 1.122 228 M CB -0.601 31.950 32.600 -0.083 0.000 1.365 228 M HN 0.193 nan 8.290 nan 0.000 0.411 229 I N -0.294 120.238 120.570 -0.063 0.000 2.252 229 I HA -0.288 3.884 4.170 0.002 0.000 0.245 229 I C 2.472 178.557 176.117 -0.054 0.000 1.102 229 I CA 1.198 62.462 61.300 -0.059 0.000 1.385 229 I CB -0.370 37.601 38.000 -0.047 0.000 1.064 229 I HN 0.292 nan 8.210 nan 0.000 0.414 230 K N 0.751 121.123 120.400 -0.048 0.000 2.217 230 K HA -0.055 4.266 4.320 0.002 0.000 0.202 230 K C 2.123 178.695 176.600 -0.046 0.000 1.051 230 K CA 1.053 57.315 56.287 -0.043 0.000 0.952 230 K CB -0.021 32.456 32.500 -0.037 0.000 0.736 230 K HN 0.295 nan 8.250 nan 0.000 0.453 231 A N 0.102 122.892 122.820 -0.050 0.000 2.014 231 A HA 0.076 4.398 4.320 0.002 0.000 0.218 231 A C 1.307 178.855 177.584 -0.060 0.000 1.163 231 A CA 1.222 53.230 52.037 -0.050 0.000 0.652 231 A CB -0.345 18.627 19.000 -0.047 0.000 0.808 231 A HN 0.431 nan 8.150 nan 0.000 0.449 232 G N -0.834 107.924 108.800 -0.070 0.000 2.164 232 G HA2 -0.039 3.922 3.960 0.002 0.000 0.212 232 G HA3 -0.039 3.922 3.960 0.002 0.000 0.212 232 G C 0.225 175.059 174.900 -0.110 0.000 1.031 232 G CA 0.248 45.299 45.100 -0.082 0.000 0.730 232 G HN 1.644 nan 8.290 nan 0.000 0.501 233 V N -2.535 117.304 119.914 -0.125 0.000 2.924 233 V HA 0.471 4.592 4.120 0.002 0.000 0.305 233 V C 1.256 177.201 176.094 -0.249 0.000 1.073 233 V CA 0.483 62.673 62.300 -0.182 0.000 1.098 233 V CB 1.187 32.905 31.823 -0.175 0.000 1.000 233 V HN 0.160 nan 8.190 nan 0.000 0.484 234 D N 2.582 122.749 120.400 -0.388 0.000 2.183 234 D HA 0.169 4.811 4.640 0.002 0.000 0.203 234 D C 0.792 176.748 176.300 -0.575 0.000 0.969 234 D CA 1.809 55.529 54.000 -0.466 0.000 0.842 234 D CB 0.523 40.990 40.800 -0.556 0.000 0.957 234 D HN 0.909 nan 8.370 nan 0.000 0.484 235 G N 0.025 108.350 108.800 -0.792 0.000 2.698 235 G HA2 0.567 4.529 3.960 0.002 0.000 0.293 235 G HA3 0.567 4.529 3.960 0.002 0.000 0.293 235 G C -1.528 173.253 174.900 -0.198 0.000 1.437 235 G CA -0.637 44.185 45.100 -0.464 0.000 0.852 235 G HN -0.018 nan 8.290 nan 0.000 0.499 236 I N 1.100 121.665 120.570 -0.009 0.000 2.418 236 I HA 0.359 4.531 4.170 0.002 0.000 0.287 236 I C -0.427 175.752 176.117 0.105 0.000 1.008 236 I CA -0.634 60.680 61.300 0.023 0.000 1.104 236 I CB 2.142 40.127 38.000 -0.024 0.000 1.264 236 I HN 0.233 nan 8.210 nan 0.000 0.438 237 I N 5.462 126.121 120.570 0.149 0.000 2.337 237 I HA 0.271 4.442 4.170 0.002 0.000 0.291 237 I C 0.283 176.471 176.117 0.119 0.000 1.046 237 I CA 0.253 61.663 61.300 0.183 0.000 1.324 237 I CB 1.199 39.355 38.000 0.260 0.000 1.409 237 I HN 0.520 nan 8.210 nan 0.000 0.494 238 T N 3.290 117.920 114.554 0.128 0.000 2.909 238 T HA 0.225 4.576 4.350 0.002 0.000 0.299 238 T C 0.362 175.153 174.700 0.151 0.000 1.073 238 T CA -0.631 61.521 62.100 0.087 0.000 0.999 238 T CB 1.514 70.406 68.868 0.040 0.000 1.098 238 T HN 0.521 nan 8.240 nan 0.000 0.477 239 D N 1.652 122.132 120.400 0.133 0.000 2.317 239 D HA 0.057 4.699 4.640 0.002 0.000 0.211 239 D C 0.080 176.438 176.300 0.097 0.000 0.966 239 D CA 0.688 54.780 54.000 0.154 0.000 0.876 239 D CB 0.386 41.276 40.800 0.151 0.000 0.927 239 D HN 0.524 nan 8.370 nan 0.000 0.519 240 D N 0.061 120.506 120.400 0.075 0.000 2.456 240 D HA 0.104 4.745 4.640 0.002 0.000 0.287 240 D C -1.656 174.678 176.300 0.056 0.000 1.186 240 D CA -2.054 51.982 54.000 0.059 0.000 0.916 240 D CB 1.346 42.172 40.800 0.044 0.000 1.029 240 D HN -0.069 nan 8.370 nan 0.000 0.498 241 P HA -0.163 nan 4.420 nan 0.000 0.217 241 P C 1.328 178.664 177.300 0.061 0.000 1.150 241 P CA 0.755 63.899 63.100 0.074 0.000 0.832 241 P CB 0.650 32.411 31.700 0.102 0.000 0.787 242 E N -0.139 120.095 120.200 0.057 0.000 2.070 242 E HA -0.158 4.193 4.350 0.002 0.000 0.197 242 E C 1.781 178.404 176.600 0.038 0.000 1.004 242 E CA 2.013 58.442 56.400 0.049 0.000 0.805 242 E CB -0.400 29.329 29.700 0.048 0.000 0.744 242 E HN 0.129 nan 8.360 nan 0.000 0.451 243 T N 1.387 115.960 114.554 0.033 0.000 2.746 243 T HA -0.160 4.191 4.350 0.002 0.000 0.267 243 T C 1.771 176.480 174.700 0.015 0.000 1.039 243 T CA 1.127 63.240 62.100 0.021 0.000 1.142 243 T CB -0.241 68.636 68.868 0.016 0.000 0.866 243 T HN 0.115 nan 8.240 nan 0.000 0.444 244 L N 0.824 122.057 121.223 0.017 0.000 2.056 244 L HA 0.127 4.468 4.340 0.002 0.000 0.207 244 L C 2.101 178.981 176.870 0.017 0.000 1.078 244 L CA 1.403 56.250 54.840 0.010 0.000 0.749 244 L CB -0.556 41.510 42.059 0.012 0.000 0.901 244 L HN 0.251 nan 8.230 nan 0.000 0.433 245 I N -0.127 120.462 120.570 0.030 0.000 2.226 245 I HA -0.291 3.880 4.170 0.002 0.000 0.245 245 I C 1.850 177.982 176.117 0.025 0.000 1.100 245 I CA 1.141 62.462 61.300 0.034 0.000 1.374 245 I CB -0.472 37.557 38.000 0.049 0.000 1.057 245 I HN 0.350 nan 8.210 nan 0.000 0.413 246 N N 0.497 119.211 118.700 0.023 0.000 2.396 246 N HA -0.123 4.619 4.740 0.002 0.000 0.180 246 N C 1.699 177.215 175.510 0.011 0.000 1.028 246 N CA 0.890 53.950 53.050 0.018 0.000 0.893 246 N CB -0.225 38.273 38.487 0.018 0.000 0.967 246 N HN 0.239 nan 8.380 nan 0.000 0.440 247 L N 0.337 121.564 121.223 0.007 0.000 2.131 247 L HA 0.047 4.388 4.340 0.002 0.000 0.206 247 L C 1.830 178.699 176.870 -0.002 0.000 1.087 247 L CA 0.981 55.821 54.840 -0.000 0.000 0.767 247 L CB -0.296 41.759 42.059 -0.007 0.000 0.917 247 L HN -0.147 nan 8.230 nan 0.000 0.441 248 V N -0.185 119.729 119.914 0.001 0.000 2.515 248 V HA -0.142 3.979 4.120 0.002 0.000 0.250 248 V C 1.860 177.956 176.094 0.003 0.000 1.058 248 V CA 0.912 63.212 62.300 -0.001 0.000 1.064 248 V CB -0.732 31.093 31.823 0.003 0.000 0.675 248 V HN 0.355 nan 8.190 nan 0.000 0.461 249 R N 0.000 120.504 120.500 0.007 0.000 2.786 249 R HA 0.000 4.341 4.340 0.002 0.000 0.208 249 R CA 0.000 56.105 56.100 0.008 0.000 0.921 249 R CB 0.000 30.307 30.300 0.012 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535