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 1ot8_1_C DATA FIRST_RESID 47 DATA SEQUENCE MDKTGETSLH LAARFARADA AKRLLDAGAD ANSQDNTGRT PLHAAVAADA DATA SEQUENCE MGVFQILLRN RATNLNARMH DGTTPLILAA RLAIEGMVED LITADADINA DATA SEQUENCE ADNSGKTALH WAAAVNNTEA VNILLMHHAN RDAQDDKDET PLFLAAREGS DATA SEQUENCE YEASKALLDN FANREITDHM DRLPRDVASE RLHHDIVRLL DE 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.296 176.300 -0.006 0.000 1.140 47 M CA 0.000 55.300 55.300 0.000 0.000 0.988 47 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 48 D N 1.760 122.159 120.400 -0.003 0.000 2.137 48 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 48 D C 1.674 177.971 176.300 -0.005 0.000 0.970 48 D CA 1.966 55.965 54.000 -0.003 0.000 0.837 48 D CB 0.780 41.580 40.800 -0.000 0.000 0.981 48 D HN 0.480 nan 8.370 nan 0.000 0.475 49 K N -1.336 119.062 120.400 -0.004 0.000 2.418 49 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 49 K C 1.718 178.312 176.600 -0.011 0.000 1.035 49 K CA 1.185 57.470 56.287 -0.004 0.000 1.003 49 K CB -0.837 31.663 32.500 0.001 0.000 0.793 49 K HN 0.390 nan 8.250 nan 0.000 0.494 50 T N -5.463 109.079 114.554 -0.020 0.000 2.958 50 T HA 0.397 4.747 4.350 -0.000 0.000 0.256 50 T C 1.766 176.419 174.700 -0.078 0.000 0.983 50 T CA 0.603 62.678 62.100 -0.041 0.000 0.924 50 T CB 0.403 69.251 68.868 -0.034 0.000 1.136 50 T HN 0.988 nan 8.240 nan 0.000 0.506 51 G N 1.684 110.444 108.800 -0.066 0.000 2.162 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 51 G C -0.239 174.562 174.900 -0.166 0.000 0.976 51 G CA 0.191 45.241 45.100 -0.084 0.000 0.655 51 G HN 0.684 nan 8.290 nan 0.000 0.533 52 E N 1.452 121.543 120.200 -0.181 0.000 2.338 52 E HA 0.442 4.792 4.350 -0.000 0.000 0.272 52 E C 1.136 177.750 176.600 0.024 0.000 1.029 52 E CA 0.412 56.669 56.400 -0.239 0.000 0.872 52 E CB 0.702 30.348 29.700 -0.090 0.000 1.015 52 E HN 0.459 nan 8.360 nan 0.000 0.417 53 T N -0.649 114.074 114.554 0.282 0.000 2.862 53 T HA 0.148 4.498 4.350 -0.000 0.000 0.276 53 T C 1.212 176.019 174.700 0.177 0.000 0.974 53 T CA -0.742 61.496 62.100 0.230 0.000 0.966 53 T CB 1.370 70.388 68.868 0.250 0.000 1.072 53 T HN 0.233 nan 8.240 nan 0.000 0.538 54 S N -0.013 115.743 115.700 0.093 0.000 2.383 54 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 54 S C 1.801 176.439 174.600 0.062 0.000 1.030 54 S CA 0.982 59.217 58.200 0.058 0.000 1.002 54 S CB -0.662 62.554 63.200 0.025 0.000 0.829 54 S HN 0.597 nan 8.310 nan 0.000 0.467 55 L N 1.550 122.796 121.223 0.039 0.000 2.093 55 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 55 L C 2.107 178.972 176.870 -0.008 0.000 1.085 55 L CA 1.794 56.625 54.840 -0.016 0.000 0.755 55 L CB -0.694 41.313 42.059 -0.086 0.000 0.904 55 L HN 0.356 nan 8.230 nan 0.000 0.435 56 H N -0.580 118.522 119.070 0.052 0.000 2.321 56 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 56 H C 2.272 177.664 175.328 0.107 0.000 1.087 56 H CA 2.084 58.172 56.048 0.068 0.000 1.319 56 H CB -0.139 29.659 29.762 0.059 0.000 1.379 56 H HN 0.347 nan 8.280 nan 0.000 0.501 57 L N 0.133 121.506 121.223 0.251 0.000 2.083 57 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 57 L C 2.953 179.988 176.870 0.275 0.000 1.083 57 L CA 0.842 55.847 54.840 0.276 0.000 0.752 57 L CB -0.527 41.610 42.059 0.129 0.000 0.899 57 L HN 0.198 nan 8.230 nan 0.000 0.433 58 A N 0.206 123.116 122.820 0.151 0.000 1.902 58 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 58 A C 2.543 180.209 177.584 0.136 0.000 1.181 58 A CA 1.813 53.922 52.037 0.121 0.000 0.623 58 A CB -0.618 18.417 19.000 0.060 0.000 0.818 58 A HN 0.404 nan 8.150 nan 0.000 0.443 59 A N -0.476 122.414 122.820 0.117 0.000 1.873 59 A HA -0.123 4.196 4.320 -0.000 0.000 0.215 59 A C 2.259 179.901 177.584 0.097 0.000 1.186 59 A CA 1.640 53.734 52.037 0.095 0.000 0.616 59 A CB -0.500 18.544 19.000 0.073 0.000 0.823 59 A HN 0.520 nan 8.150 nan 0.000 0.442 60 R N -1.768 118.809 120.500 0.128 0.000 2.096 60 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 60 R C 0.685 176.896 176.300 -0.148 0.000 1.127 60 R CA 1.541 57.647 56.100 0.010 0.000 0.968 60 R CB -0.248 30.080 30.300 0.046 0.000 0.861 60 R HN 0.471 nan 8.270 nan 0.000 0.440 61 F N 0.391 120.357 119.950 0.026 0.000 2.660 61 F HA 0.374 4.900 4.527 -0.000 0.000 0.302 61 F C 0.623 176.433 175.800 0.016 0.000 1.103 61 F CA 0.198 58.209 58.000 0.018 0.000 1.340 61 F CB 0.431 39.441 39.000 0.017 0.000 1.048 61 F HN 0.060 nan 8.300 nan 0.000 0.551 62 A N 1.190 124.079 122.820 0.116 0.000 2.362 62 A HA -0.237 4.083 4.320 -0.000 0.000 0.290 62 A C 0.121 177.759 177.584 0.090 0.000 1.441 62 A CA 0.329 52.414 52.037 0.079 0.000 0.743 62 A CB -1.362 17.661 19.000 0.038 0.000 1.125 62 A HN 0.252 nan 8.150 nan 0.000 0.378 63 R N 0.026 120.584 120.500 0.096 0.000 2.335 63 R HA 0.542 4.882 4.340 -0.000 0.000 0.302 63 R C 1.289 177.619 176.300 0.051 0.000 1.147 63 R CA 0.199 56.342 56.100 0.072 0.000 1.111 63 R CB 0.428 30.771 30.300 0.072 0.000 1.122 63 R HN 0.880 nan 8.270 nan 0.000 0.557 64 A N 2.302 125.147 122.820 0.042 0.000 1.933 64 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 64 A C 1.412 179.010 177.584 0.022 0.000 1.175 64 A CA 1.962 54.019 52.037 0.033 0.000 0.628 64 A CB -0.137 18.881 19.000 0.031 0.000 0.814 64 A HN 0.617 nan 8.150 nan 0.000 0.444 65 D N 0.610 121.023 120.400 0.021 0.000 2.084 65 D HA -0.051 4.589 4.640 -0.000 0.000 0.194 65 D C 1.849 178.155 176.300 0.011 0.000 0.990 65 D CA 1.632 55.640 54.000 0.014 0.000 0.826 65 D CB -0.853 39.954 40.800 0.012 0.000 0.971 65 D HN 0.379 nan 8.370 nan 0.000 0.453 66 A N 1.011 123.840 122.820 0.015 0.000 1.902 66 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 66 A C 2.431 180.020 177.584 0.009 0.000 1.181 66 A CA 2.523 54.567 52.037 0.010 0.000 0.623 66 A CB -1.151 17.857 19.000 0.014 0.000 0.818 66 A HN 0.365 nan 8.150 nan 0.000 0.443 67 A N -0.078 122.750 122.820 0.014 0.000 1.883 67 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 67 A C 2.160 179.741 177.584 -0.006 0.000 1.186 67 A CA 2.174 54.214 52.037 0.004 0.000 0.624 67 A CB -0.520 18.485 19.000 0.009 0.000 0.822 67 A HN 0.572 nan 8.150 nan 0.000 0.444 68 K N -0.486 119.912 120.400 -0.003 0.000 2.057 68 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 68 K C 2.298 178.893 176.600 -0.008 0.000 1.049 68 K CA 1.353 57.635 56.287 -0.008 0.000 0.931 68 K CB -0.188 32.309 32.500 -0.005 0.000 0.714 68 K HN 0.473 nan 8.250 nan 0.000 0.440 69 R N 0.457 120.954 120.500 -0.005 0.000 2.083 69 R HA -0.120 4.219 4.340 -0.000 0.000 0.237 69 R C 2.482 178.778 176.300 -0.007 0.000 1.137 69 R CA 1.627 57.724 56.100 -0.005 0.000 0.951 69 R CB -0.504 29.794 30.300 -0.003 0.000 0.851 69 R HN 0.221 nan 8.270 nan 0.000 0.434 70 L N 0.643 121.862 121.223 -0.007 0.000 2.046 70 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 70 L C 2.479 179.341 176.870 -0.014 0.000 1.077 70 L CA 1.214 56.049 54.840 -0.009 0.000 0.747 70 L CB -0.443 41.611 42.059 -0.008 0.000 0.896 70 L HN 0.190 nan 8.230 nan 0.000 0.432 71 L N -0.530 120.682 121.223 -0.018 0.000 2.017 71 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 71 L C 2.251 179.110 176.870 -0.018 0.000 1.073 71 L CA 1.113 55.939 54.840 -0.023 0.000 0.745 71 L CB -0.603 41.438 42.059 -0.030 0.000 0.894 71 L HN 0.273 nan 8.230 nan 0.000 0.432 72 D N 0.185 120.576 120.400 -0.015 0.000 2.178 72 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 72 D C 2.114 178.408 176.300 -0.010 0.000 0.980 72 D CA 1.422 55.415 54.000 -0.013 0.000 0.842 72 D CB -0.001 40.792 40.800 -0.010 0.000 0.948 72 D HN 0.328 nan 8.370 nan 0.000 0.472 73 A N -0.421 122.393 122.820 -0.009 0.000 2.168 73 A HA 0.326 4.646 4.320 -0.000 0.000 0.215 73 A C 1.758 179.338 177.584 -0.007 0.000 1.152 73 A CA 1.407 53.440 52.037 -0.007 0.000 0.716 73 A CB -0.058 18.939 19.000 -0.006 0.000 0.794 73 A HN 0.295 nan 8.150 nan 0.000 0.465 74 G N -2.490 106.304 108.800 -0.010 0.000 2.148 74 G HA2 0.219 4.179 3.960 -0.000 0.000 0.157 74 G HA3 0.219 4.179 3.960 -0.000 0.000 0.157 74 G C 0.303 175.197 174.900 -0.010 0.000 1.012 74 G CA 0.035 45.129 45.100 -0.009 0.000 0.677 74 G HN 1.446 nan 8.290 nan 0.000 0.506 75 A N 0.278 123.091 122.820 -0.013 0.000 2.498 75 A HA 0.464 4.784 4.320 -0.000 0.000 0.239 75 A C 0.504 178.075 177.584 -0.021 0.000 1.068 75 A CA 0.707 52.736 52.037 -0.014 0.000 0.766 75 A CB 0.332 19.320 19.000 -0.019 0.000 1.003 75 A HN 0.511 nan 8.150 nan 0.000 0.497 76 D N 2.299 122.690 120.400 -0.016 0.000 2.346 76 D HA 0.348 4.988 4.640 -0.000 0.000 0.260 76 D C 1.102 177.376 176.300 -0.044 0.000 1.252 76 D CA 0.655 54.644 54.000 -0.018 0.000 0.895 76 D CB 0.967 41.768 40.800 0.001 0.000 1.097 76 D HN 0.495 nan 8.370 nan 0.000 0.489 77 A N 4.639 127.428 122.820 -0.051 0.000 2.121 77 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 77 A C 1.283 178.819 177.584 -0.079 0.000 1.154 77 A CA 0.720 52.712 52.037 -0.077 0.000 0.679 77 A CB -0.041 18.916 19.000 -0.071 0.000 0.795 77 A HN 0.610 nan 8.150 nan 0.000 0.458 78 N N 0.330 119.004 118.700 -0.043 0.000 2.234 78 N HA 0.058 4.798 4.740 -0.000 0.000 0.227 78 N C -0.013 175.515 175.510 0.029 0.000 1.151 78 N CA 0.540 53.582 53.050 -0.013 0.000 0.865 78 N CB 0.454 38.941 38.487 -0.001 0.000 1.066 78 N HN 0.487 nan 8.380 nan 0.000 0.515 79 S N 0.389 116.105 115.700 0.027 0.000 2.568 79 S HA 0.140 4.610 4.470 -0.000 0.000 0.282 79 S C 0.200 174.952 174.600 0.252 0.000 1.338 79 S CA -0.236 58.039 58.200 0.124 0.000 1.045 79 S CB 1.272 64.561 63.200 0.149 0.000 0.873 79 S HN 0.147 nan 8.310 nan 0.000 0.516 80 Q N 1.345 121.272 119.800 0.212 0.000 2.337 80 Q HA 0.396 4.736 4.340 -0.000 0.000 0.266 80 Q C -0.703 175.306 176.000 0.016 0.000 1.023 80 Q CA -0.931 54.961 55.803 0.148 0.000 0.829 80 Q CB 1.552 30.329 28.738 0.066 0.000 1.306 80 Q HN 0.876 nan 8.270 nan 0.000 0.449 81 D N 0.543 120.847 120.400 -0.160 0.000 2.511 81 D HA 0.058 4.698 4.640 -0.000 0.000 0.276 81 D C 0.481 176.702 176.300 -0.132 0.000 1.220 81 D CA -0.491 53.347 54.000 -0.269 0.000 1.077 81 D CB 0.379 40.904 40.800 -0.458 0.000 1.126 81 D HN 0.255 nan 8.370 nan 0.000 0.583 82 N N -1.297 117.348 118.700 -0.091 0.000 2.430 82 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 82 N C 1.266 176.786 175.510 0.016 0.000 1.032 82 N CA 1.669 54.720 53.050 0.002 0.000 0.893 82 N CB -0.472 38.013 38.487 -0.003 0.000 0.957 82 N HN 0.734 nan 8.380 nan 0.000 0.442 83 T N -4.563 109.904 114.554 -0.146 0.000 3.054 83 T HA 0.398 4.748 4.350 -0.000 0.000 0.255 83 T C 1.238 175.524 174.700 -0.690 0.000 1.035 83 T CA 0.382 62.346 62.100 -0.227 0.000 0.941 83 T CB 0.487 69.258 68.868 -0.160 0.000 1.026 83 T HN 0.226 nan 8.240 nan 0.000 0.533 84 G N 1.740 110.048 108.800 -0.820 0.000 2.176 84 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 84 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 84 G C 0.156 174.856 174.900 -0.333 0.000 0.979 84 G CA -0.288 44.339 45.100 -0.788 0.000 0.641 84 G HN 0.656 nan 8.290 nan 0.000 0.530 85 R N 1.306 121.646 120.500 -0.266 0.000 2.543 85 R HA 0.482 4.822 4.340 -0.000 0.000 0.277 85 R C 1.128 177.603 176.300 0.293 0.000 1.074 85 R CA 0.769 56.809 56.100 -0.099 0.000 1.076 85 R CB 0.505 30.764 30.300 -0.070 0.000 0.993 85 R HN 0.436 nan 8.270 nan 0.000 0.459 86 T N -0.475 114.380 114.554 0.503 0.000 2.923 86 T HA 0.289 4.638 4.350 -0.000 0.000 0.281 86 T C -1.993 172.777 174.700 0.115 0.000 0.995 86 T CA -2.027 60.242 62.100 0.283 0.000 0.985 86 T CB 1.680 70.619 68.868 0.119 0.000 1.114 86 T HN 0.210 nan 8.240 nan 0.000 0.548 87 P HA -0.036 nan 4.420 nan 0.000 0.219 87 P C 1.578 178.864 177.300 -0.023 0.000 1.146 87 P CA 0.279 63.267 63.100 -0.185 0.000 0.808 87 P CB -0.037 31.496 31.700 -0.279 0.000 0.779 88 L N -0.980 120.212 121.223 -0.052 0.000 2.046 88 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 88 L C 2.273 179.152 176.870 0.016 0.000 1.077 88 L CA 2.040 56.851 54.840 -0.050 0.000 0.747 88 L CB -1.467 40.496 42.059 -0.160 0.000 0.896 88 L HN 0.095 nan 8.230 nan 0.000 0.432 89 H N -0.319 118.782 119.070 0.051 0.000 2.319 89 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 89 H C 2.126 177.482 175.328 0.046 0.000 1.092 89 H CA 1.559 57.635 56.048 0.046 0.000 1.302 89 H CB -0.448 29.331 29.762 0.028 0.000 1.373 89 H HN 0.510 nan 8.280 nan 0.000 0.497 90 A N 1.254 124.196 122.820 0.204 0.000 1.908 90 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 90 A C 2.721 180.358 177.584 0.088 0.000 1.181 90 A CA 1.868 53.986 52.037 0.135 0.000 0.627 90 A CB -0.814 18.291 19.000 0.175 0.000 0.818 90 A HN 0.452 nan 8.150 nan 0.000 0.445 91 A N -0.692 122.189 122.820 0.101 0.000 1.930 91 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 91 A C 2.234 179.863 177.584 0.075 0.000 1.175 91 A CA 1.714 53.814 52.037 0.105 0.000 0.627 91 A CB -0.849 18.252 19.000 0.168 0.000 0.815 91 A HN 0.372 nan 8.150 nan 0.000 0.443 92 V N -0.144 119.823 119.914 0.089 0.000 2.295 92 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 92 V C 3.060 179.135 176.094 -0.031 0.000 1.049 92 V CA 1.945 64.243 62.300 -0.004 0.000 1.024 92 V CB -1.223 30.621 31.823 0.035 0.000 0.648 92 V HN 0.599 nan 8.190 nan 0.000 0.447 93 A N -0.199 122.621 122.820 0.001 0.000 1.972 93 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 93 A C 2.190 179.744 177.584 -0.049 0.000 1.169 93 A CA 1.933 53.953 52.037 -0.028 0.000 0.635 93 A CB -0.532 18.458 19.000 -0.018 0.000 0.810 93 A HN 0.606 nan 8.150 nan 0.000 0.446 94 A N -1.594 121.201 122.820 -0.042 0.000 2.275 94 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 94 A C 0.781 178.329 177.584 -0.061 0.000 1.201 94 A CA 0.958 52.956 52.037 -0.065 0.000 0.843 94 A CB -0.193 18.766 19.000 -0.068 0.000 0.873 94 A HN 0.486 nan 8.150 nan 0.000 0.492 95 D N -1.387 118.974 120.400 -0.065 0.000 2.699 95 D HA -0.185 4.455 4.640 -0.000 0.000 0.239 95 D C 0.149 176.414 176.300 -0.058 0.000 1.136 95 D CA 0.914 54.862 54.000 -0.086 0.000 0.668 95 D CB -1.457 39.294 40.800 -0.082 0.000 1.060 95 D HN 0.612 nan 8.370 nan 0.000 0.429 96 A N 1.173 123.979 122.820 -0.023 0.000 2.910 96 A HA 0.439 4.759 4.320 -0.000 0.000 0.316 96 A C 1.424 179.040 177.584 0.053 0.000 1.493 96 A CA 0.012 52.060 52.037 0.019 0.000 1.150 96 A CB 0.279 19.306 19.000 0.045 0.000 1.159 96 A HN 0.308 nan 8.150 nan 0.000 0.526 97 M N 2.403 122.012 119.600 0.015 0.000 2.149 97 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 97 M C 1.824 178.210 176.300 0.144 0.000 1.064 97 M CA 2.302 57.631 55.300 0.049 0.000 1.102 97 M CB -0.715 31.879 32.600 -0.010 0.000 1.369 97 M HN 0.570 nan 8.290 nan 0.000 0.408 98 G N -0.900 107.953 108.800 0.088 0.000 2.453 98 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 98 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 98 G C 1.411 176.363 174.900 0.087 0.000 1.201 98 G CA 1.157 46.304 45.100 0.078 0.000 0.784 98 G HN 0.392 nan 8.290 nan 0.000 0.545 99 V N 0.622 120.589 119.914 0.088 0.000 2.392 99 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 99 V C 2.339 178.486 176.094 0.088 0.000 1.059 99 V CA 1.877 64.220 62.300 0.072 0.000 1.051 99 V CB -0.674 31.191 31.823 0.070 0.000 0.658 99 V HN 0.375 nan 8.190 nan 0.000 0.455 100 F N 1.096 121.034 119.950 -0.020 0.000 2.065 100 F HA -0.245 4.282 4.527 0.000 0.000 0.298 100 F C 2.609 178.391 175.800 -0.029 0.000 1.112 100 F CA 2.032 60.015 58.000 -0.028 0.000 1.212 100 F CB -0.299 38.686 39.000 -0.026 0.000 0.975 100 F HN 0.103 nan 8.300 nan 0.000 0.476 101 Q N 0.464 120.305 119.800 0.068 0.000 2.124 101 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 101 Q C 2.515 178.452 176.000 -0.105 0.000 0.977 101 Q CA 1.838 57.608 55.803 -0.056 0.000 0.850 101 Q CB -0.563 28.212 28.738 0.062 0.000 0.901 101 Q HN 0.560 nan 8.270 nan 0.000 0.429 102 I N 0.323 120.859 120.570 -0.057 0.000 2.361 102 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 102 I C 2.133 178.191 176.117 -0.099 0.000 1.133 102 I CA 0.804 62.069 61.300 -0.058 0.000 1.413 102 I CB -0.175 37.810 38.000 -0.026 0.000 1.073 102 I HN 0.125 nan 8.210 nan 0.000 0.424 103 L N -0.179 120.958 121.223 -0.143 0.000 2.131 103 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 103 L C 2.452 179.186 176.870 -0.227 0.000 1.087 103 L CA 0.910 55.647 54.840 -0.173 0.000 0.767 103 L CB -0.323 41.627 42.059 -0.182 0.000 0.917 103 L HN 0.233 nan 8.230 nan 0.000 0.441 104 L N 0.308 121.327 121.223 -0.339 0.000 2.131 104 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 104 L C 2.727 179.486 176.870 -0.186 0.000 1.092 104 L CA 1.250 55.894 54.840 -0.327 0.000 0.759 104 L CB -0.376 41.415 42.059 -0.447 0.000 0.903 104 L HN 0.411 nan 8.230 nan 0.000 0.435 105 R N -0.505 119.909 120.500 -0.143 0.000 2.299 105 R HA -0.037 4.303 4.340 -0.000 0.000 0.197 105 R C 0.546 176.800 176.300 -0.077 0.000 0.971 105 R CA 0.074 56.119 56.100 -0.091 0.000 1.030 105 R CB -0.478 29.781 30.300 -0.067 0.000 0.932 105 R HN 0.162 nan 8.270 nan 0.000 0.477 106 N N 1.188 119.834 118.700 -0.090 0.000 2.408 106 N HA 0.030 4.770 4.740 -0.000 0.000 0.257 106 N C 0.512 175.980 175.510 -0.069 0.000 1.064 106 N CA -0.401 52.606 53.050 -0.072 0.000 0.952 106 N CB 1.064 39.505 38.487 -0.076 0.000 1.093 106 N HN -0.068 nan 8.380 nan 0.000 0.490 107 R N 3.138 123.607 120.500 -0.052 0.000 2.120 107 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 107 R C 1.194 177.468 176.300 -0.044 0.000 1.123 107 R CA 1.224 57.297 56.100 -0.045 0.000 0.975 107 R CB -0.992 29.288 30.300 -0.033 0.000 0.866 107 R HN 0.720 nan 8.270 nan 0.000 0.446 108 A N -0.308 122.487 122.820 -0.043 0.000 2.119 108 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 108 A C 0.611 178.167 177.584 -0.047 0.000 1.152 108 A CA 0.485 52.499 52.037 -0.038 0.000 0.708 108 A CB -0.272 18.708 19.000 -0.033 0.000 0.805 108 A HN 0.191 nan 8.150 nan 0.000 0.460 109 T N 2.095 116.610 114.554 -0.065 0.000 2.829 109 T HA 0.082 4.432 4.350 -0.000 0.000 0.293 109 T C 0.172 174.826 174.700 -0.076 0.000 0.970 109 T CA -0.036 62.014 62.100 -0.082 0.000 1.168 109 T CB -0.034 68.764 68.868 -0.117 0.000 0.911 109 T HN 0.390 nan 8.240 nan 0.000 0.535 110 N N 3.698 122.359 118.700 -0.066 0.000 2.415 110 N HA 0.122 4.862 4.740 -0.000 0.000 0.246 110 N C 0.954 176.417 175.510 -0.079 0.000 1.078 110 N CA -0.445 52.573 53.050 -0.054 0.000 0.942 110 N CB 0.184 38.654 38.487 -0.027 0.000 1.140 110 N HN 0.544 nan 8.380 nan 0.000 0.501 111 L N 2.506 123.683 121.223 -0.077 0.000 2.376 111 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 111 L C 0.452 177.284 176.870 -0.063 0.000 1.133 111 L CA 0.790 55.577 54.840 -0.088 0.000 0.816 111 L CB -0.211 41.804 42.059 -0.073 0.000 0.933 111 L HN 0.534 nan 8.230 nan 0.000 0.449 112 N N 0.081 118.761 118.700 -0.034 0.000 2.238 112 N HA 0.237 4.977 4.740 -0.000 0.000 0.222 112 N C 0.416 175.941 175.510 0.025 0.000 1.133 112 N CA -0.209 52.842 53.050 0.002 0.000 0.854 112 N CB 0.516 39.013 38.487 0.017 0.000 1.041 112 N HN 0.147 nan 8.380 nan 0.000 0.510 113 A N 1.411 124.229 122.820 -0.003 0.000 2.561 113 A HA 0.107 4.426 4.320 -0.000 0.000 0.234 113 A C 0.306 178.024 177.584 0.223 0.000 1.055 113 A CA 0.401 52.483 52.037 0.076 0.000 0.756 113 A CB 0.224 19.245 19.000 0.035 0.000 0.986 113 A HN 0.328 nan 8.150 nan 0.000 0.505 114 R N 1.982 122.607 120.500 0.208 0.000 2.445 114 R HA 0.475 4.814 4.340 -0.000 0.000 0.308 114 R C -0.200 176.136 176.300 0.059 0.000 0.961 114 R CA -0.496 55.705 56.100 0.168 0.000 0.862 114 R CB 1.616 31.980 30.300 0.106 0.000 1.144 114 R HN 0.831 nan 8.270 nan 0.000 0.447 115 M N 1.843 121.376 119.600 -0.111 0.000 2.103 115 M HA 0.051 4.530 4.480 -0.000 0.000 0.291 115 M C 1.207 177.454 176.300 -0.088 0.000 1.216 115 M CA -0.119 55.014 55.300 -0.279 0.000 1.132 115 M CB 0.373 32.756 32.600 -0.362 0.000 1.396 115 M HN 0.618 nan 8.290 nan 0.000 0.479 116 H N 0.746 119.781 119.070 -0.058 0.000 2.422 116 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 116 H C 1.076 176.394 175.328 -0.016 0.000 1.098 116 H CA 1.718 57.750 56.048 -0.027 0.000 1.315 116 H CB -0.586 29.160 29.762 -0.028 0.000 1.382 116 H HN 0.603 nan 8.280 nan 0.000 0.523 117 D N -1.185 119.264 120.400 0.082 0.000 2.319 117 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 117 D C 1.568 177.902 176.300 0.056 0.000 1.094 117 D CA 0.560 54.594 54.000 0.057 0.000 0.856 117 D CB -0.329 40.490 40.800 0.032 0.000 0.915 117 D HN 0.383 nan 8.370 nan 0.000 0.517 118 G N -0.347 108.487 108.800 0.056 0.000 2.179 118 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 118 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 118 G C 0.440 175.387 174.900 0.078 0.000 0.977 118 G CA 0.348 45.490 45.100 0.069 0.000 0.641 118 G HN 0.461 nan 8.290 nan 0.000 0.533 119 T N 2.347 116.927 114.554 0.044 0.000 2.888 119 T HA 0.482 4.832 4.350 -0.000 0.000 0.301 119 T C 0.971 175.760 174.700 0.149 0.000 1.001 119 T CA 0.852 62.984 62.100 0.054 0.000 1.147 119 T CB 1.172 70.014 68.868 -0.042 0.000 0.931 119 T HN 0.892 nan 8.240 nan 0.000 0.541 120 T N 1.513 116.180 114.554 0.189 0.000 2.936 120 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 120 T C -2.011 172.815 174.700 0.210 0.000 1.003 120 T CA -2.229 60.015 62.100 0.239 0.000 1.005 120 T CB 1.269 70.213 68.868 0.127 0.000 1.097 120 T HN 0.088 nan 8.240 nan 0.000 0.532 121 P HA -0.023 nan 4.420 nan 0.000 0.217 121 P C 1.644 178.987 177.300 0.071 0.000 1.150 121 P CA 0.286 63.394 63.100 0.012 0.000 0.832 121 P CB -0.021 31.612 31.700 -0.111 0.000 0.787 122 L N -0.795 120.469 121.223 0.068 0.000 2.056 122 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 122 L C 2.108 179.026 176.870 0.079 0.000 1.078 122 L CA 1.697 56.579 54.840 0.070 0.000 0.749 122 L CB -1.117 40.981 42.059 0.065 0.000 0.901 122 L HN -0.116 nan 8.230 nan 0.000 0.433 123 I N -1.275 119.355 120.570 0.101 0.000 2.226 123 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 123 I C 2.414 178.553 176.117 0.037 0.000 1.100 123 I CA 1.159 62.531 61.300 0.119 0.000 1.374 123 I CB -0.285 37.807 38.000 0.153 0.000 1.057 123 I HN 0.269 nan 8.210 nan 0.000 0.413 124 L N 0.454 121.692 121.223 0.024 0.000 2.017 124 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 124 L C 2.879 179.734 176.870 -0.025 0.000 1.073 124 L CA 1.510 56.337 54.840 -0.022 0.000 0.745 124 L CB -0.619 41.464 42.059 0.039 0.000 0.894 124 L HN 0.261 nan 8.230 nan 0.000 0.432 125 A N -0.196 122.622 122.820 -0.004 0.000 1.908 125 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 125 A C 2.447 180.021 177.584 -0.017 0.000 1.181 125 A CA 1.974 53.992 52.037 -0.033 0.000 0.627 125 A CB -0.660 18.316 19.000 -0.040 0.000 0.818 125 A HN 0.475 nan 8.150 nan 0.000 0.445 126 A N -0.795 122.038 122.820 0.022 0.000 1.872 126 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 126 A C 2.295 179.915 177.584 0.060 0.000 1.187 126 A CA 1.479 53.549 52.037 0.055 0.000 0.614 126 A CB -0.496 18.570 19.000 0.110 0.000 0.826 126 A HN 0.468 nan 8.150 nan 0.000 0.442 127 R N -0.096 120.424 120.500 0.033 0.000 2.092 127 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 127 R C 1.504 177.772 176.300 -0.053 0.000 1.119 127 R CA 1.339 57.426 56.100 -0.022 0.000 0.970 127 R CB -0.308 29.815 30.300 -0.294 0.000 0.864 127 R HN 0.553 nan 8.270 nan 0.000 0.440 128 L N 0.293 121.477 121.223 -0.065 0.000 2.558 128 L HA 0.214 4.554 4.340 -0.000 0.000 0.225 128 L C 0.922 177.767 176.870 -0.043 0.000 1.128 128 L CA 0.434 55.236 54.840 -0.063 0.000 0.868 128 L CB -0.056 41.959 42.059 -0.073 0.000 1.006 128 L HN 0.196 nan 8.230 nan 0.000 0.454 129 A N 1.192 123.996 122.820 -0.027 0.000 2.739 129 A HA -0.178 4.142 4.320 -0.000 0.000 0.296 129 A C 0.193 177.750 177.584 -0.045 0.000 1.488 129 A CA 0.315 52.339 52.037 -0.023 0.000 0.746 129 A CB -2.245 16.747 19.000 -0.013 0.000 1.047 129 A HN 0.214 nan 8.150 nan 0.000 0.477 130 I N 1.137 121.668 120.570 -0.065 0.000 2.352 130 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 130 I C 1.034 177.089 176.117 -0.103 0.000 1.036 130 I CA -0.193 61.050 61.300 -0.096 0.000 1.336 130 I CB 0.378 38.296 38.000 -0.136 0.000 1.407 130 I HN 0.488 nan 8.210 nan 0.000 0.497 131 E N 3.878 124.022 120.200 -0.093 0.000 2.398 131 E HA 0.292 4.642 4.350 -0.000 0.000 0.263 131 E C 1.135 177.666 176.600 -0.114 0.000 1.046 131 E CA 0.550 56.901 56.400 -0.081 0.000 0.908 131 E CB 0.676 30.340 29.700 -0.059 0.000 0.963 131 E HN 0.875 nan 8.360 nan 0.000 0.431 132 G N 2.543 111.291 108.800 -0.085 0.000 2.435 132 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.245 132 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.245 132 G C 1.052 175.879 174.900 -0.123 0.000 1.073 132 G CA 0.846 45.894 45.100 -0.086 0.000 0.638 132 G HN 0.548 nan 8.290 nan 0.000 0.521 133 M N 0.277 119.731 119.600 -0.243 0.000 2.296 133 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 133 M C 2.589 178.836 176.300 -0.089 0.000 1.064 133 M CA 1.506 56.600 55.300 -0.344 0.000 1.109 133 M CB -0.218 31.977 32.600 -0.674 0.000 1.396 133 M HN 0.245 nan 8.290 nan 0.000 0.430 134 V N 0.540 120.416 119.914 -0.064 0.000 2.261 134 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 134 V C 2.253 178.336 176.094 -0.018 0.000 1.047 134 V CA 2.239 64.529 62.300 -0.016 0.000 1.015 134 V CB -0.768 31.051 31.823 -0.007 0.000 0.642 134 V HN 0.526 nan 8.190 nan 0.000 0.446 135 E N -0.002 120.185 120.200 -0.023 0.000 2.058 135 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 135 E C 1.888 178.466 176.600 -0.037 0.000 0.997 135 E CA 1.719 58.091 56.400 -0.047 0.000 0.801 135 E CB -0.115 29.587 29.700 0.004 0.000 0.746 135 E HN 0.606 nan 8.360 nan 0.000 0.450 136 D N 0.553 120.980 120.400 0.044 0.000 2.104 136 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 136 D C 2.132 178.501 176.300 0.114 0.000 0.994 136 D CA 0.934 55.011 54.000 0.128 0.000 0.830 136 D CB -0.301 40.704 40.800 0.341 0.000 0.959 136 D HN 0.261 nan 8.370 nan 0.000 0.452 137 L N 0.342 121.659 121.223 0.157 0.000 2.083 137 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 137 L C 2.518 179.386 176.870 -0.003 0.000 1.083 137 L CA 0.613 55.509 54.840 0.094 0.000 0.752 137 L CB -0.223 41.912 42.059 0.126 0.000 0.899 137 L HN 0.029 nan 8.230 nan 0.000 0.433 138 I N -0.696 119.840 120.570 -0.057 0.000 2.179 138 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 138 I C 2.442 178.471 176.117 -0.145 0.000 1.088 138 I CA 1.545 62.762 61.300 -0.137 0.000 1.357 138 I CB -0.503 37.314 38.000 -0.305 0.000 1.051 138 I HN 0.239 nan 8.210 nan 0.000 0.409 139 T N 0.771 115.239 114.554 -0.145 0.000 2.833 139 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 139 T C 1.780 176.455 174.700 -0.042 0.000 1.054 139 T CA 1.324 63.373 62.100 -0.085 0.000 1.135 139 T CB -0.241 68.599 68.868 -0.047 0.000 0.869 139 T HN 0.465 nan 8.240 nan 0.000 0.466 140 A N 0.781 123.579 122.820 -0.038 0.000 2.235 140 A HA 0.203 4.523 4.320 -0.000 0.000 0.208 140 A C 1.000 178.563 177.584 -0.036 0.000 1.172 140 A CA 0.893 52.905 52.037 -0.041 0.000 0.786 140 A CB -0.465 18.497 19.000 -0.064 0.000 0.804 140 A HN 0.489 nan 8.150 nan 0.000 0.479 141 D N -3.344 117.039 120.400 -0.030 0.000 3.051 141 D HA -0.129 4.511 4.640 -0.000 0.000 0.218 141 D C 0.200 176.493 176.300 -0.012 0.000 1.129 141 D CA 0.816 54.807 54.000 -0.016 0.000 0.868 141 D CB -1.684 39.110 40.800 -0.009 0.000 1.100 141 D HN 0.795 nan 8.370 nan 0.000 0.429 142 A N 0.415 123.226 122.820 -0.015 0.000 2.445 142 A HA 0.307 4.627 4.320 -0.000 0.000 0.242 142 A C 0.448 178.039 177.584 0.010 0.000 1.075 142 A CA 0.330 52.364 52.037 -0.005 0.000 0.777 142 A CB 0.427 19.427 19.000 0.001 0.000 1.013 142 A HN 0.301 nan 8.150 nan 0.000 0.493 143 D N 1.734 122.145 120.400 0.019 0.000 2.368 143 D HA -0.021 4.619 4.640 -0.000 0.000 0.268 143 D C 0.971 177.296 176.300 0.042 0.000 1.298 143 D CA 0.187 54.206 54.000 0.031 0.000 0.938 143 D CB 0.185 41.006 40.800 0.035 0.000 1.101 143 D HN 0.467 nan 8.370 nan 0.000 0.509 144 I N 3.720 124.316 120.570 0.043 0.000 2.614 144 I HA -0.194 3.976 4.170 -0.000 0.000 0.258 144 I C 0.894 177.048 176.117 0.063 0.000 1.189 144 I CA 0.628 61.958 61.300 0.051 0.000 1.462 144 I CB 0.200 38.234 38.000 0.056 0.000 1.092 144 I HN 0.269 nan 8.210 nan 0.000 0.442 145 N N 1.202 119.939 118.700 0.062 0.000 2.203 145 N HA 0.213 4.953 4.740 -0.000 0.000 0.207 145 N C 0.311 175.869 175.510 0.079 0.000 1.130 145 N CA 0.178 53.269 53.050 0.068 0.000 0.861 145 N CB 0.393 38.915 38.487 0.058 0.000 1.005 145 N HN 0.187 nan 8.380 nan 0.000 0.507 146 A N 0.862 123.729 122.820 0.079 0.000 2.507 146 A HA 0.548 4.868 4.320 -0.000 0.000 0.235 146 A C 0.305 177.956 177.584 0.111 0.000 1.070 146 A CA 0.078 52.165 52.037 0.084 0.000 0.768 146 A CB 0.263 19.311 19.000 0.080 0.000 1.011 146 A HN 0.237 nan 8.150 nan 0.000 0.502 147 A N 1.665 124.549 122.820 0.107 0.000 2.475 147 A HA 0.649 4.969 4.320 -0.000 0.000 0.301 147 A C -0.332 177.322 177.584 0.117 0.000 1.059 147 A CA -0.305 51.807 52.037 0.124 0.000 0.710 147 A CB 0.850 19.906 19.000 0.093 0.000 1.288 147 A HN 1.012 nan 8.150 nan 0.000 0.408 148 D N 0.576 121.069 120.400 0.155 0.000 2.356 148 D HA 0.033 4.673 4.640 -0.000 0.000 0.258 148 D C 0.421 176.777 176.300 0.093 0.000 1.279 148 D CA -0.344 53.741 54.000 0.141 0.000 1.016 148 D CB 0.284 41.209 40.800 0.209 0.000 1.107 148 D HN 0.282 nan 8.370 nan 0.000 0.544 149 N N -1.312 117.438 118.700 0.082 0.000 2.573 149 N HA -0.097 4.643 4.740 -0.000 0.000 0.187 149 N C 0.984 176.515 175.510 0.035 0.000 1.107 149 N CA 0.845 53.927 53.050 0.053 0.000 0.918 149 N CB -0.264 38.253 38.487 0.050 0.000 0.966 149 N HN 0.528 nan 8.380 nan 0.000 0.448 150 S N -1.642 114.083 115.700 0.042 0.000 2.540 150 S HA 0.314 4.784 4.470 -0.000 0.000 0.218 150 S C 1.313 175.866 174.600 -0.078 0.000 0.977 150 S CA 0.208 58.403 58.200 -0.008 0.000 0.918 150 S CB 0.275 63.486 63.200 0.018 0.000 0.806 150 S HN 0.304 nan 8.310 nan 0.000 0.496 151 G N 1.281 110.051 108.800 -0.049 0.000 2.143 151 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 151 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 151 G C -0.202 174.588 174.900 -0.184 0.000 0.981 151 G CA 0.083 45.131 45.100 -0.087 0.000 0.665 151 G HN 0.580 nan 8.290 nan 0.000 0.528 152 K N 1.592 121.890 120.400 -0.170 0.000 2.211 152 K HA 0.515 4.835 4.320 -0.000 0.000 0.275 152 K C 1.018 177.685 176.600 0.112 0.000 1.024 152 K CA 0.140 56.252 56.287 -0.291 0.000 0.887 152 K CB 1.194 33.374 32.500 -0.533 0.000 1.084 152 K HN 0.354 nan 8.250 nan 0.000 0.463 153 T N -1.099 113.658 114.554 0.338 0.000 2.810 153 T HA 0.285 4.635 4.350 -0.000 0.000 0.277 153 T C 1.435 176.307 174.700 0.288 0.000 0.973 153 T CA -0.393 61.877 62.100 0.283 0.000 0.949 153 T CB 1.276 70.276 68.868 0.220 0.000 1.075 153 T HN 0.490 nan 8.240 nan 0.000 0.537 154 A N -0.008 122.945 122.820 0.222 0.000 1.933 154 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 154 A C 2.162 179.850 177.584 0.174 0.000 1.175 154 A CA 1.480 53.648 52.037 0.218 0.000 0.628 154 A CB -1.057 18.026 19.000 0.139 0.000 0.814 154 A HN 0.769 nan 8.150 nan 0.000 0.444 155 L N -0.843 120.433 121.223 0.088 0.000 2.093 155 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 155 L C 2.149 179.011 176.870 -0.013 0.000 1.085 155 L CA 2.268 57.114 54.840 0.010 0.000 0.755 155 L CB -0.877 41.140 42.059 -0.070 0.000 0.904 155 L HN 0.552 nan 8.230 nan 0.000 0.435 156 H N -2.188 116.871 119.070 -0.018 0.000 2.290 156 H HA -0.215 4.341 4.556 -0.000 0.000 0.298 156 H C 1.843 177.071 175.328 -0.166 0.000 1.087 156 H CA 2.708 58.670 56.048 -0.143 0.000 1.291 156 H CB -0.338 29.259 29.762 -0.275 0.000 1.369 156 H HN 0.409 nan 8.280 nan 0.000 0.492 157 W N 0.330 121.726 121.300 0.159 0.000 2.388 157 W HA -0.112 4.547 4.660 -0.000 0.000 0.294 157 W C 2.775 179.326 176.519 0.053 0.000 1.212 157 W CA 0.813 58.211 57.345 0.088 0.000 1.271 157 W CB -0.123 29.377 29.460 0.066 0.000 1.126 157 W HN 0.193 nan 8.180 nan 0.000 0.535 158 A N 0.402 123.375 122.820 0.255 0.000 1.902 158 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 158 A C 2.025 179.670 177.584 0.101 0.000 1.181 158 A CA 2.230 54.357 52.037 0.149 0.000 0.623 158 A CB -1.221 17.836 19.000 0.094 0.000 0.818 158 A HN 0.205 nan 8.150 nan 0.000 0.443 159 A N -0.089 122.773 122.820 0.070 0.000 1.873 159 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 159 A C 2.531 180.139 177.584 0.041 0.000 1.186 159 A CA 2.073 54.127 52.037 0.028 0.000 0.616 159 A CB -1.111 17.887 19.000 -0.003 0.000 0.823 159 A HN 1.092 nan 8.150 nan 0.000 0.442 160 A N -0.158 122.701 122.820 0.066 0.000 1.908 160 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 160 A C 2.034 179.693 177.584 0.124 0.000 1.181 160 A CA 2.239 54.325 52.037 0.080 0.000 0.627 160 A CB -1.070 17.974 19.000 0.074 0.000 0.818 160 A HN 1.236 nan 8.150 nan 0.000 0.445 161 V N -3.940 116.071 119.914 0.163 0.000 3.514 161 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 161 V C 0.556 176.690 176.094 0.066 0.000 1.346 161 V CA 0.658 63.031 62.300 0.120 0.000 1.156 161 V CB -1.394 30.509 31.823 0.133 0.000 1.029 161 V HN 0.591 nan 8.190 nan 0.000 0.428 162 N N 1.895 120.625 118.700 0.051 0.000 2.735 162 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 162 N C -0.042 175.484 175.510 0.027 0.000 1.083 162 N CA 0.951 54.017 53.050 0.026 0.000 0.703 162 N CB -1.912 36.585 38.487 0.017 0.000 1.005 162 N HN 0.768 nan 8.380 nan 0.000 0.550 163 N N 0.161 118.883 118.700 0.038 0.000 3.050 163 N HA 0.162 4.902 4.740 -0.000 0.000 0.289 163 N C 0.646 176.168 175.510 0.020 0.000 1.209 163 N CA 0.581 53.649 53.050 0.030 0.000 1.154 163 N CB -0.037 38.475 38.487 0.043 0.000 1.444 163 N HN 0.256 nan 8.380 nan 0.000 0.529 164 T N 0.561 115.121 114.554 0.010 0.000 2.699 164 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 164 T C 1.439 176.139 174.700 0.000 0.000 1.036 164 T CA 1.311 63.411 62.100 -0.001 0.000 1.147 164 T CB -0.009 68.856 68.868 -0.005 0.000 0.862 164 T HN 0.606 nan 8.240 nan 0.000 0.446 165 E N 0.932 121.134 120.200 0.003 0.000 2.058 165 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 165 E C 2.403 179.009 176.600 0.011 0.000 0.997 165 E CA 1.157 57.559 56.400 0.004 0.000 0.801 165 E CB -0.226 29.475 29.700 0.001 0.000 0.746 165 E HN 0.508 nan 8.360 nan 0.000 0.450 166 A N 0.423 123.252 122.820 0.015 0.000 1.930 166 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 166 A C 2.389 179.990 177.584 0.028 0.000 1.175 166 A CA 1.218 53.270 52.037 0.025 0.000 0.627 166 A CB -0.534 18.485 19.000 0.031 0.000 0.815 166 A HN 0.224 nan 8.150 nan 0.000 0.443 167 V N 1.126 121.051 119.914 0.019 0.000 2.255 167 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 167 V C 2.334 178.429 176.094 0.003 0.000 1.051 167 V CA 2.207 64.512 62.300 0.008 0.000 1.018 167 V CB -0.914 30.904 31.823 -0.007 0.000 0.641 167 V HN 0.566 nan 8.190 nan 0.000 0.445 168 N N 0.034 118.732 118.700 -0.002 0.000 2.166 168 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 168 N C 1.774 177.285 175.510 0.001 0.000 1.019 168 N CA 1.607 54.651 53.050 -0.010 0.000 0.856 168 N CB -0.288 38.191 38.487 -0.014 0.000 0.993 168 N HN 0.451 nan 8.380 nan 0.000 0.426 169 I N 0.851 121.440 120.570 0.032 0.000 2.252 169 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 169 I C 2.098 178.299 176.117 0.140 0.000 1.102 169 I CA 0.729 62.086 61.300 0.095 0.000 1.385 169 I CB -0.189 37.872 38.000 0.102 0.000 1.064 169 I HN 0.037 nan 8.210 nan 0.000 0.414 170 L N 0.152 121.423 121.223 0.081 0.000 2.046 170 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 170 L C 2.503 179.401 176.870 0.046 0.000 1.077 170 L CA 1.320 56.204 54.840 0.075 0.000 0.747 170 L CB -0.416 41.671 42.059 0.047 0.000 0.896 170 L HN 0.248 nan 8.230 nan 0.000 0.432 171 L N -1.134 120.095 121.223 0.010 0.000 2.027 171 L HA -0.251 4.088 4.340 -0.000 0.000 0.206 171 L C 2.643 179.463 176.870 -0.084 0.000 1.074 171 L CA 1.342 56.175 54.840 -0.012 0.000 0.745 171 L CB -0.434 41.619 42.059 -0.010 0.000 0.898 171 L HN 0.325 nan 8.230 nan 0.000 0.433 172 M N -0.809 118.712 119.600 -0.131 0.000 2.195 172 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 172 M C 1.505 177.450 176.300 -0.591 0.000 1.066 172 M CA 1.686 56.806 55.300 -0.300 0.000 1.089 172 M CB -0.167 32.259 32.600 -0.289 0.000 1.377 172 M HN 0.287 nan 8.290 nan 0.000 0.411 173 H N -0.108 118.797 119.070 -0.275 0.000 2.567 173 H HA 0.096 4.652 4.556 -0.000 0.000 0.294 173 H C -0.324 174.858 175.328 -0.244 0.000 1.050 173 H CA 0.250 56.114 56.048 -0.308 0.000 1.168 173 H CB -0.367 29.332 29.762 -0.104 0.000 1.422 173 H HN 0.510 nan 8.280 nan 0.000 0.562 174 H N -1.663 117.447 119.070 0.067 0.000 2.862 174 H HA -0.132 4.423 4.556 -0.000 0.000 0.290 174 H C 0.599 175.957 175.328 0.050 0.000 1.211 174 H CA 0.488 56.564 56.048 0.048 0.000 1.140 174 H CB -2.047 27.740 29.762 0.041 0.000 1.341 174 H HN 0.492 nan 8.280 nan 0.000 0.392 175 A N 0.997 123.885 122.820 0.113 0.000 2.462 175 A HA 0.201 4.521 4.320 -0.000 0.000 0.243 175 A C 1.037 178.657 177.584 0.059 0.000 1.076 175 A CA 0.091 52.175 52.037 0.079 0.000 0.773 175 A CB 0.326 19.356 19.000 0.050 0.000 1.010 175 A HN 0.386 nan 8.150 nan 0.000 0.493 176 N N 0.983 119.708 118.700 0.042 0.000 2.412 176 N HA -0.060 4.680 4.740 -0.000 0.000 0.279 176 N C 1.390 176.892 175.510 -0.013 0.000 1.287 176 N CA 0.323 53.387 53.050 0.023 0.000 0.948 176 N CB 0.220 38.719 38.487 0.020 0.000 1.255 176 N HN 0.668 nan 8.380 nan 0.000 0.485 177 R N 1.980 122.480 120.500 0.001 0.000 2.241 177 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 177 R C -0.503 175.771 176.300 -0.043 0.000 1.101 177 R CA 1.253 57.340 56.100 -0.021 0.000 0.995 177 R CB 0.146 30.457 30.300 0.018 0.000 0.870 177 R HN 0.317 nan 8.270 nan 0.000 0.463 178 D N 0.876 121.261 120.400 -0.024 0.000 2.501 178 D HA 0.217 4.857 4.640 -0.000 0.000 0.226 178 D C -0.231 176.060 176.300 -0.015 0.000 1.198 178 D CA -0.018 53.973 54.000 -0.016 0.000 0.830 178 D CB 1.028 41.835 40.800 0.011 0.000 1.014 178 D HN 0.361 nan 8.370 nan 0.000 0.496 179 A N 0.797 123.590 122.820 -0.045 0.000 2.520 179 A HA 0.150 4.470 4.320 -0.000 0.000 0.235 179 A C 0.403 178.064 177.584 0.128 0.000 1.065 179 A CA 0.320 52.371 52.037 0.023 0.000 0.764 179 A CB 0.445 19.459 19.000 0.022 0.000 1.002 179 A HN 0.093 nan 8.150 nan 0.000 0.502 180 Q N 0.575 120.468 119.800 0.155 0.000 2.365 180 Q HA 0.403 4.743 4.340 -0.000 0.000 0.269 180 Q C -0.941 175.068 176.000 0.015 0.000 1.061 180 Q CA -0.921 54.953 55.803 0.118 0.000 0.816 180 Q CB 1.930 30.674 28.738 0.011 0.000 1.325 180 Q HN 0.892 nan 8.270 nan 0.000 0.446 181 D N 0.294 120.581 120.400 -0.189 0.000 2.469 181 D HA 0.022 4.662 4.640 -0.000 0.000 0.278 181 D C 0.141 176.322 176.300 -0.199 0.000 1.231 181 D CA -0.321 53.498 54.000 -0.301 0.000 1.075 181 D CB 0.437 40.918 40.800 -0.531 0.000 1.121 181 D HN 0.287 nan 8.370 nan 0.000 0.571 182 D N -1.044 119.243 120.400 -0.187 0.000 2.221 182 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 182 D C 0.894 177.071 176.300 -0.204 0.000 0.982 182 D CA 1.127 55.039 54.000 -0.147 0.000 0.857 182 D CB -0.072 40.661 40.800 -0.111 0.000 0.934 182 D HN 0.402 nan 8.370 nan 0.000 0.475 183 K N 0.671 120.877 120.400 -0.322 0.000 2.500 183 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 183 K C -0.435 175.902 176.600 -0.439 0.000 1.034 183 K CA -0.097 55.850 56.287 -0.568 0.000 1.179 183 K CB 0.676 32.713 32.500 -0.772 0.000 0.884 183 K HN -0.105 nan 8.250 nan 0.000 0.493 184 D N 1.502 121.746 120.400 -0.261 0.000 2.983 184 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 184 D C -0.665 175.483 176.300 -0.254 0.000 1.174 184 D CA 1.225 55.112 54.000 -0.189 0.000 0.831 184 D CB -0.959 39.766 40.800 -0.125 0.000 1.104 184 D HN 0.480 nan 8.370 nan 0.000 0.421 185 E N 0.395 120.409 120.200 -0.311 0.000 2.283 185 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 185 E C 0.960 177.580 176.600 0.033 0.000 1.027 185 E CA -0.210 56.001 56.400 -0.314 0.000 0.843 185 E CB 0.984 30.516 29.700 -0.279 0.000 1.062 185 E HN 0.252 nan 8.360 nan 0.000 0.401 186 T N -0.459 114.170 114.554 0.127 0.000 2.897 186 T HA 0.240 4.590 4.350 -0.000 0.000 0.278 186 T C -2.030 172.775 174.700 0.176 0.000 0.981 186 T CA -1.981 60.223 62.100 0.174 0.000 0.973 186 T CB 1.301 70.220 68.868 0.084 0.000 1.092 186 T HN 0.067 nan 8.240 nan 0.000 0.543 187 P HA -0.016 nan 4.420 nan 0.000 0.217 187 P C 1.657 178.968 177.300 0.018 0.000 1.150 187 P CA 0.259 63.311 63.100 -0.079 0.000 0.832 187 P CB -0.041 31.520 31.700 -0.232 0.000 0.787 188 L N -1.465 119.773 121.223 0.025 0.000 2.056 188 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 188 L C 2.162 179.069 176.870 0.061 0.000 1.078 188 L CA 1.663 56.518 54.840 0.024 0.000 0.749 188 L CB -1.448 40.625 42.059 0.023 0.000 0.901 188 L HN -0.134 nan 8.230 nan 0.000 0.433 189 F N -0.270 119.677 119.950 -0.005 0.000 2.095 189 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 189 F C 2.098 177.899 175.800 0.002 0.000 1.104 189 F CA 1.941 59.944 58.000 0.005 0.000 1.232 189 F CB -0.228 38.778 39.000 0.010 0.000 0.987 189 F HN 0.042 nan 8.300 nan 0.000 0.475 190 L N -0.280 121.056 121.223 0.188 0.000 2.083 190 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 190 L C 2.758 179.611 176.870 -0.028 0.000 1.083 190 L CA 1.085 55.966 54.840 0.068 0.000 0.752 190 L CB -1.263 40.826 42.059 0.049 0.000 0.899 190 L HN 0.256 nan 8.230 nan 0.000 0.433 191 A N 0.055 122.857 122.820 -0.031 0.000 1.930 191 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 191 A C 2.516 180.047 177.584 -0.089 0.000 1.175 191 A CA 1.613 53.617 52.037 -0.054 0.000 0.627 191 A CB -0.502 18.465 19.000 -0.055 0.000 0.815 191 A HN 0.396 nan 8.150 nan 0.000 0.443 192 A N -0.457 122.293 122.820 -0.116 0.000 1.929 192 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 192 A C 2.243 179.795 177.584 -0.052 0.000 1.176 192 A CA 1.445 53.417 52.037 -0.109 0.000 0.628 192 A CB -0.435 18.463 19.000 -0.170 0.000 0.816 192 A HN 0.523 nan 8.150 nan 0.000 0.444 193 R N -0.356 120.038 120.500 -0.175 0.000 2.075 193 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 193 R C 0.865 177.200 176.300 0.059 0.000 1.126 193 R CA 1.501 57.537 56.100 -0.106 0.000 0.963 193 R CB -0.049 30.138 30.300 -0.189 0.000 0.858 193 R HN 0.335 nan 8.270 nan 0.000 0.435 194 E N -0.571 119.628 120.200 -0.002 0.000 2.465 194 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 194 E C 0.390 176.925 176.600 -0.107 0.000 1.053 194 E CA 0.626 57.029 56.400 0.005 0.000 0.869 194 E CB 0.783 30.493 29.700 0.017 0.000 0.977 194 E HN 0.561 nan 8.360 nan 0.000 0.483 195 G N 1.775 110.378 108.800 -0.328 0.000 2.289 195 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.280 195 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.280 195 G C -0.029 174.734 174.900 -0.228 0.000 1.089 195 G CA 0.456 45.208 45.100 -0.580 0.000 0.939 195 G HN 0.122 nan 8.290 nan 0.000 0.499 196 S N -0.216 115.404 115.700 -0.133 0.000 2.457 196 S HA 0.392 4.862 4.470 -0.000 0.000 0.216 196 S C 0.817 175.403 174.600 -0.024 0.000 1.392 196 S CA -0.311 57.861 58.200 -0.048 0.000 1.102 196 S CB 0.649 63.829 63.200 -0.033 0.000 1.114 196 S HN 0.497 nan 8.310 nan 0.000 0.484 197 Y N 3.403 123.644 120.300 -0.099 0.000 2.070 197 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 197 Y C 1.938 177.806 175.900 -0.052 0.000 1.148 197 Y CA 2.078 60.134 58.100 -0.074 0.000 1.125 197 Y CB 0.015 38.436 38.460 -0.064 0.000 0.975 197 Y HN 0.439 nan 8.280 nan 0.000 0.492 198 E N 0.419 120.643 120.200 0.040 0.000 2.085 198 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 198 E C 2.304 178.837 176.600 -0.111 0.000 0.994 198 E CA 1.469 57.846 56.400 -0.039 0.000 0.801 198 E CB -0.717 29.009 29.700 0.043 0.000 0.743 198 E HN 0.576 nan 8.360 nan 0.000 0.453 199 A N 0.297 123.071 122.820 -0.076 0.000 1.930 199 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 199 A C 2.330 179.846 177.584 -0.113 0.000 1.175 199 A CA 1.716 53.709 52.037 -0.073 0.000 0.627 199 A CB -0.539 18.438 19.000 -0.038 0.000 0.815 199 A HN 0.198 nan 8.150 nan 0.000 0.443 200 S N -0.514 115.090 115.700 -0.160 0.000 2.368 200 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 200 S C 2.010 176.476 174.600 -0.222 0.000 1.030 200 S CA 1.575 59.667 58.200 -0.180 0.000 0.999 200 S CB -0.224 62.853 63.200 -0.206 0.000 0.844 200 S HN 0.681 nan 8.310 nan 0.000 0.459 201 K N 1.407 121.614 120.400 -0.322 0.000 2.026 201 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 201 K C 2.290 178.774 176.600 -0.192 0.000 1.048 201 K CA 1.205 57.315 56.287 -0.294 0.000 0.929 201 K CB -0.393 31.893 32.500 -0.357 0.000 0.713 201 K HN 0.282 nan 8.250 nan 0.000 0.439 202 A N 1.410 124.138 122.820 -0.154 0.000 1.892 202 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 202 A C 2.158 179.677 177.584 -0.109 0.000 1.188 202 A CA 1.586 53.556 52.037 -0.112 0.000 0.631 202 A CB -0.734 18.219 19.000 -0.078 0.000 0.822 202 A HN 0.343 nan 8.150 nan 0.000 0.447 203 L N -0.790 120.372 121.223 -0.102 0.000 2.046 203 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 203 L C 2.614 179.423 176.870 -0.102 0.000 1.077 203 L CA 1.097 55.888 54.840 -0.082 0.000 0.747 203 L CB -0.476 41.542 42.059 -0.068 0.000 0.896 203 L HN 0.387 nan 8.230 nan 0.000 0.432 204 L N -0.594 120.549 121.223 -0.133 0.000 2.056 204 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 204 L C 2.085 178.794 176.870 -0.269 0.000 1.078 204 L CA 1.049 55.794 54.840 -0.159 0.000 0.749 204 L CB -0.647 41.322 42.059 -0.150 0.000 0.901 204 L HN 0.270 nan 8.230 nan 0.000 0.433 205 D N -0.078 120.161 120.400 -0.268 0.000 2.309 205 D HA -0.129 4.510 4.640 -0.000 0.000 0.212 205 D C 1.128 177.127 176.300 -0.502 0.000 0.968 205 D CA 0.923 54.708 54.000 -0.358 0.000 0.882 205 D CB -0.201 40.467 40.800 -0.220 0.000 0.918 205 D HN 0.294 nan 8.370 nan 0.000 0.503 206 N N 0.224 118.738 118.700 -0.310 0.000 2.380 206 N HA 0.035 4.775 4.740 -0.000 0.000 0.255 206 N C -0.372 175.190 175.510 0.088 0.000 1.158 206 N CA -0.190 52.799 53.050 -0.103 0.000 0.878 206 N CB 0.175 38.663 38.487 0.002 0.000 1.138 206 N HN 0.039 nan 8.380 nan 0.000 0.509 207 F N -0.256 119.685 119.950 -0.015 0.000 3.067 207 F HA -0.287 4.240 4.527 -0.000 0.000 0.279 207 F C 0.885 176.680 175.800 -0.009 0.000 0.945 207 F CA -0.096 57.898 58.000 -0.010 0.000 0.948 207 F CB -2.396 36.601 39.000 -0.005 0.000 0.898 207 F HN 0.024 nan 8.300 nan 0.000 0.746 208 A N 0.462 123.324 122.820 0.069 0.000 2.462 208 A HA 0.312 4.632 4.320 -0.000 0.000 0.243 208 A C 0.783 178.400 177.584 0.055 0.000 1.076 208 A CA -0.247 51.819 52.037 0.049 0.000 0.773 208 A CB 0.229 19.230 19.000 0.002 0.000 1.010 208 A HN 0.368 nan 8.150 nan 0.000 0.493 209 N N 1.527 120.260 118.700 0.055 0.000 2.402 209 N HA -0.014 4.726 4.740 -0.000 0.000 0.259 209 N C 1.327 176.867 175.510 0.050 0.000 1.167 209 N CA -0.181 52.901 53.050 0.053 0.000 0.949 209 N CB 0.445 38.960 38.487 0.047 0.000 1.212 209 N HN 0.674 nan 8.380 nan 0.000 0.493 210 R N 2.188 122.715 120.500 0.046 0.000 2.339 210 R HA 0.034 4.373 4.340 -0.000 0.000 0.199 210 R C -0.241 176.097 176.300 0.063 0.000 1.018 210 R CA 0.656 56.785 56.100 0.049 0.000 1.036 210 R CB 0.194 30.512 30.300 0.030 0.000 0.899 210 R HN 0.351 nan 8.270 nan 0.000 0.473 211 E N 1.120 121.354 120.200 0.056 0.000 2.472 211 E HA 0.210 4.560 4.350 -0.000 0.000 0.196 211 E C 0.588 177.222 176.600 0.056 0.000 1.033 211 E CA -0.101 56.332 56.400 0.055 0.000 0.886 211 E CB 0.306 30.031 29.700 0.042 0.000 0.944 211 E HN 0.359 nan 8.360 nan 0.000 0.492 212 I N 2.906 123.510 120.570 0.057 0.000 2.533 212 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 212 I C 0.930 177.077 176.117 0.050 0.000 1.109 212 I CA 0.142 61.467 61.300 0.042 0.000 1.412 212 I CB 0.523 38.543 38.000 0.033 0.000 1.396 212 I HN -0.098 nan 8.210 nan 0.000 0.543 213 T N 1.325 115.888 114.554 0.016 0.000 2.944 213 T HA 0.380 4.730 4.350 -0.000 0.000 0.284 213 T C -0.200 174.418 174.700 -0.138 0.000 1.010 213 T CA -1.047 61.048 62.100 -0.008 0.000 1.025 213 T CB 1.844 70.725 68.868 0.023 0.000 1.079 213 T HN 0.581 nan 8.240 nan 0.000 0.516 214 D N -0.729 119.500 120.400 -0.284 0.000 2.425 214 D HA 0.048 4.688 4.640 -0.000 0.000 0.274 214 D C 1.370 177.638 176.300 -0.054 0.000 1.242 214 D CA -0.278 53.504 54.000 -0.363 0.000 1.060 214 D CB -0.354 40.025 40.800 -0.701 0.000 1.112 214 D HN 0.951 nan 8.370 nan 0.000 0.561 215 H N -2.462 116.493 119.070 -0.191 0.000 2.521 215 H HA 0.023 4.579 4.556 -0.000 0.000 0.286 215 H C 0.871 176.156 175.328 -0.072 0.000 1.034 215 H CA 0.349 56.333 56.048 -0.108 0.000 1.278 215 H CB -0.040 29.667 29.762 -0.092 0.000 1.386 215 H HN 0.030 nan 8.280 nan 0.000 0.567 216 M N 1.357 120.935 119.600 -0.036 0.000 2.475 216 M HA 0.075 4.555 4.480 -0.000 0.000 0.261 216 M C -0.077 176.208 176.300 -0.025 0.000 1.177 216 M CA -0.050 55.173 55.300 -0.127 0.000 0.979 216 M CB 0.143 32.664 32.600 -0.132 0.000 1.482 216 M HN 0.281 nan 8.290 nan 0.000 0.484 217 D N 0.999 121.397 120.400 -0.003 0.000 3.012 217 D HA -0.186 4.454 4.640 -0.000 0.000 0.222 217 D C 0.095 176.425 176.300 0.050 0.000 1.167 217 D CA 0.697 54.706 54.000 0.014 0.000 0.854 217 D CB -0.826 39.977 40.800 0.005 0.000 1.107 217 D HN 0.448 nan 8.370 nan 0.000 0.421 218 R N 0.062 120.614 120.500 0.087 0.000 2.357 218 R HA 0.563 4.903 4.340 -0.000 0.000 0.296 218 R C 0.760 177.229 176.300 0.282 0.000 1.052 218 R CA -0.421 55.793 56.100 0.189 0.000 0.988 218 R CB 1.211 31.687 30.300 0.294 0.000 1.025 218 R HN 0.064 nan 8.270 nan 0.000 0.469 219 L N 4.018 125.387 121.223 0.244 0.000 2.399 219 L HA 0.268 4.608 4.340 -0.000 0.000 0.265 219 L C -1.458 175.570 176.870 0.263 0.000 1.089 219 L CA -2.155 52.828 54.840 0.239 0.000 0.802 219 L CB 1.308 43.441 42.059 0.124 0.000 1.180 219 L HN 0.312 nan 8.230 nan 0.000 0.454 220 P HA -0.162 nan 4.420 nan 0.000 0.217 220 P C 1.371 178.616 177.300 -0.092 0.000 1.148 220 P CA 1.167 64.243 63.100 -0.040 0.000 0.828 220 P CB 0.069 31.792 31.700 0.038 0.000 0.783 221 R N -0.220 120.281 120.500 0.001 0.000 2.092 221 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 221 R C 1.459 177.756 176.300 -0.006 0.000 1.119 221 R CA 1.653 57.754 56.100 0.001 0.000 0.970 221 R CB -0.491 29.825 30.300 0.027 0.000 0.864 221 R HN 0.108 nan 8.270 nan 0.000 0.440 222 D N -0.061 120.348 120.400 0.014 0.000 2.084 222 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 222 D C 1.819 178.101 176.300 -0.029 0.000 0.985 222 D CA 1.115 55.126 54.000 0.018 0.000 0.826 222 D CB -0.506 40.335 40.800 0.069 0.000 0.978 222 D HN 0.093 nan 8.370 nan 0.000 0.456 223 V N 0.915 120.777 119.914 -0.087 0.000 2.407 223 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 223 V C 2.156 178.144 176.094 -0.176 0.000 1.055 223 V CA 2.107 64.309 62.300 -0.163 0.000 1.049 223 V CB -0.465 31.105 31.823 -0.421 0.000 0.662 223 V HN 0.183 nan 8.190 nan 0.000 0.455 224 A N -1.022 121.709 122.820 -0.148 0.000 1.873 224 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 224 A C 2.558 180.054 177.584 -0.146 0.000 1.186 224 A CA 2.246 54.232 52.037 -0.085 0.000 0.616 224 A CB -1.068 17.927 19.000 -0.010 0.000 0.823 224 A HN 0.577 nan 8.150 nan 0.000 0.442 225 S N -0.535 115.118 115.700 -0.080 0.000 2.353 225 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 225 S C 2.076 176.611 174.600 -0.107 0.000 1.035 225 S CA 1.837 60.005 58.200 -0.052 0.000 1.025 225 S CB -0.420 62.788 63.200 0.013 0.000 0.902 225 S HN 0.678 nan 8.310 nan 0.000 0.440 226 E N 0.382 120.522 120.200 -0.101 0.000 2.097 226 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 226 E C 1.798 178.290 176.600 -0.179 0.000 1.000 226 E CA 1.067 57.406 56.400 -0.101 0.000 0.804 226 E CB -0.107 29.552 29.700 -0.068 0.000 0.740 226 E HN 0.470 nan 8.360 nan 0.000 0.454 227 R N 0.026 120.339 120.500 -0.313 0.000 2.335 227 R HA 0.148 4.488 4.340 -0.000 0.000 0.223 227 R C 0.503 176.407 176.300 -0.659 0.000 0.940 227 R CA 0.295 56.096 56.100 -0.497 0.000 1.086 227 R CB -0.083 29.804 30.300 -0.690 0.000 1.073 227 R HN 0.271 nan 8.270 nan 0.000 0.504 228 L N 0.931 121.856 121.223 -0.496 0.000 4.001 228 L HA -0.226 4.114 4.340 -0.000 0.000 0.413 228 L C -0.590 175.878 176.870 -0.670 0.000 1.185 228 L CA 0.409 54.867 54.840 -0.637 0.000 0.963 228 L CB -1.844 39.995 42.059 -0.368 0.000 1.976 228 L HN 0.425 nan 8.230 nan 0.000 0.939 229 H N 0.185 119.039 119.070 -0.359 0.000 2.855 229 H HA 0.209 4.765 4.556 -0.000 0.000 0.238 229 H C 1.552 176.790 175.328 -0.151 0.000 1.847 229 H CA -0.327 55.596 56.048 -0.208 0.000 1.368 229 H CB 0.025 29.725 29.762 -0.103 0.000 1.758 229 H HN 0.265 nan 8.280 nan 0.000 0.546 230 H N 1.023 120.154 119.070 0.101 0.000 2.387 230 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 230 H C 1.520 176.893 175.328 0.075 0.000 1.090 230 H CA 1.455 57.539 56.048 0.061 0.000 1.332 230 H CB 0.183 29.964 29.762 0.032 0.000 1.386 230 H HN 0.595 nan 8.280 nan 0.000 0.516 231 D N 1.044 121.553 120.400 0.181 0.000 2.117 231 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 231 D C 2.123 178.582 176.300 0.265 0.000 0.987 231 D CA 0.804 54.898 54.000 0.156 0.000 0.829 231 D CB -0.775 40.029 40.800 0.006 0.000 0.961 231 D HN 0.377 nan 8.370 nan 0.000 0.460 232 I N 0.289 120.997 120.570 0.230 0.000 2.617 232 I HA -0.153 4.017 4.170 -0.000 0.000 0.256 232 I C 2.427 178.602 176.117 0.097 0.000 1.167 232 I CA 0.238 61.633 61.300 0.158 0.000 1.469 232 I CB 0.088 38.145 38.000 0.096 0.000 1.098 232 I HN -0.086 nan 8.210 nan 0.000 0.436 233 V N 1.012 120.994 119.914 0.113 0.000 2.307 233 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 233 V C 2.561 178.702 176.094 0.079 0.000 1.045 233 V CA 1.790 64.143 62.300 0.089 0.000 1.024 233 V CB -0.708 31.188 31.823 0.121 0.000 0.651 233 V HN 0.366 nan 8.190 nan 0.000 0.449 234 R N -0.529 120.031 120.500 0.100 0.000 2.091 234 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 234 R C 2.260 178.599 176.300 0.066 0.000 1.136 234 R CA 1.562 57.709 56.100 0.078 0.000 0.959 234 R CB -0.633 29.718 30.300 0.085 0.000 0.856 234 R HN 0.355 nan 8.270 nan 0.000 0.437 235 L N 1.146 122.420 121.223 0.085 0.000 2.042 235 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 235 L C 1.951 178.818 176.870 -0.005 0.000 1.076 235 L CA 1.637 56.498 54.840 0.034 0.000 0.749 235 L CB -0.268 41.784 42.059 -0.011 0.000 0.893 235 L HN 0.148 nan 8.230 nan 0.000 0.432 236 L N -0.968 120.258 121.223 0.005 0.000 2.291 236 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 236 L C 1.450 178.326 176.870 0.009 0.000 1.120 236 L CA 0.603 55.442 54.840 -0.001 0.000 0.799 236 L CB -0.484 41.579 42.059 0.006 0.000 0.925 236 L HN 0.262 nan 8.230 nan 0.000 0.446 237 D N -0.167 120.245 120.400 0.019 0.000 2.340 237 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 237 D C 0.727 177.036 176.300 0.014 0.000 1.039 237 D CA 0.286 54.298 54.000 0.019 0.000 0.866 237 D CB 0.300 41.115 40.800 0.025 0.000 0.913 237 D HN 0.590 nan 8.370 nan 0.000 0.523 238 E N 0.000 120.205 120.200 0.008 0.000 2.725 238 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 238 E CA 0.000 56.402 56.400 0.003 0.000 0.976 238 E CB 0.000 29.703 29.700 0.005 0.000 0.812 238 E HN 0.000 nan 8.360 nan 0.000 0.440