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 1qs7_1_C DATA FIRST_RESID 5 DATA SEQUENCE TDEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLNLMAR KMKDTDSEEE LKEAFRVFDK DGNGFISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADVDGDG QVNYEEFVQV MMAK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.707 174.700 0.011 0.000 1.109 5 T CA 0.000 62.105 62.100 0.009 0.000 1.349 5 T CB 0.000 68.882 68.868 0.024 0.000 0.612 6 D N 1.202 121.608 120.400 0.010 0.000 2.182 6 D HA -0.098 4.543 4.640 0.001 0.000 0.201 6 D C 1.740 178.040 176.300 0.000 0.000 0.986 6 D CA 1.876 55.886 54.000 0.016 0.000 0.847 6 D CB 0.139 40.946 40.800 0.011 0.000 0.942 6 D HN 0.560 nan 8.370 nan 0.000 0.467 7 E N 0.546 120.731 120.200 -0.025 0.000 2.015 7 E HA -0.222 4.128 4.350 0.001 0.000 0.191 7 E C 2.038 178.573 176.600 -0.108 0.000 0.991 7 E CA 1.575 57.943 56.400 -0.053 0.000 0.802 7 E CB -0.506 29.160 29.700 -0.057 0.000 0.759 7 E HN 0.372 nan 8.360 nan 0.000 0.447 8 Q N -0.015 119.688 119.800 -0.162 0.000 2.173 8 Q HA -0.191 4.150 4.340 0.001 0.000 0.208 8 Q C 2.419 178.168 176.000 -0.419 0.000 0.989 8 Q CA 1.920 57.485 55.803 -0.396 0.000 0.872 8 Q CB -0.391 28.160 28.738 -0.313 0.000 0.909 8 Q HN 0.447 nan 8.270 nan 0.000 0.420 9 I N 0.394 120.938 120.570 -0.043 0.000 2.286 9 I HA -0.284 3.887 4.170 0.001 0.000 0.248 9 I C 2.435 178.663 176.117 0.185 0.000 1.115 9 I CA 0.877 62.303 61.300 0.210 0.000 1.392 9 I CB -0.489 37.643 38.000 0.219 0.000 1.065 9 I HN 0.184 nan 8.210 nan 0.000 0.418 10 A N 0.610 123.454 122.820 0.040 0.000 1.877 10 A HA -0.228 4.093 4.320 0.001 0.000 0.216 10 A C 2.255 179.857 177.584 0.030 0.000 1.186 10 A CA 1.703 53.752 52.037 0.019 0.000 0.620 10 A CB -0.602 18.391 19.000 -0.012 0.000 0.822 10 A HN 0.420 nan 8.150 nan 0.000 0.443 11 E N -0.964 119.210 120.200 -0.043 0.000 2.077 11 E HA -0.154 4.197 4.350 0.001 0.000 0.193 11 E C 1.760 178.486 176.600 0.210 0.000 0.989 11 E CA 1.167 57.563 56.400 -0.006 0.000 0.800 11 E CB -0.308 29.306 29.700 -0.143 0.000 0.746 11 E HN 0.796 nan 8.360 nan 0.000 0.452 12 F N 1.135 121.253 119.950 0.281 0.000 2.234 12 F HA -0.137 4.391 4.527 0.001 0.000 0.299 12 F C 2.426 178.518 175.800 0.487 0.000 1.087 12 F CA 0.440 58.727 58.000 0.478 0.000 1.340 12 F CB 0.019 39.327 39.000 0.514 0.000 1.031 12 F HN -0.090 nan 8.300 nan 0.000 0.500 13 K N 0.225 120.864 120.400 0.399 0.000 2.026 13 K HA -0.160 4.161 4.320 0.001 0.000 0.208 13 K C 1.939 178.581 176.600 0.071 0.000 1.048 13 K CA 1.239 57.485 56.287 -0.067 0.000 0.929 13 K CB -0.138 32.201 32.500 -0.268 0.000 0.713 13 K HN 0.127 nan 8.250 nan 0.000 0.439 14 E N 0.563 120.834 120.200 0.118 0.000 2.077 14 E HA -0.156 4.194 4.350 0.001 0.000 0.193 14 E C 2.023 178.721 176.600 0.164 0.000 0.989 14 E CA 1.143 57.607 56.400 0.107 0.000 0.800 14 E CB -0.258 29.494 29.700 0.086 0.000 0.746 14 E HN 0.295 nan 8.360 nan 0.000 0.452 15 A N 0.842 123.831 122.820 0.283 0.000 1.902 15 A HA -0.178 4.143 4.320 0.001 0.000 0.217 15 A C 2.116 179.866 177.584 0.277 0.000 1.181 15 A CA 1.278 53.530 52.037 0.358 0.000 0.623 15 A CB -0.880 18.488 19.000 0.613 0.000 0.818 15 A HN 0.285 nan 8.150 nan 0.000 0.443 16 F N 2.004 121.898 119.950 -0.093 0.000 2.134 16 F HA -0.224 4.303 4.527 0.001 0.000 0.299 16 F C 2.709 178.467 175.800 -0.070 0.000 1.097 16 F CA 2.106 59.863 58.000 -0.405 0.000 1.264 16 F CB -0.168 38.587 39.000 -0.408 0.000 1.001 16 F HN 0.326 nan 8.300 nan 0.000 0.479 17 S N 0.308 116.045 115.700 0.062 0.000 2.442 17 S HA -0.178 4.293 4.470 0.001 0.000 0.236 17 S C 1.972 176.528 174.600 -0.073 0.000 1.007 17 S CA 1.235 59.424 58.200 -0.018 0.000 0.965 17 S CB -1.068 62.148 63.200 0.027 0.000 0.773 17 S HN 0.522 nan 8.310 nan 0.000 0.504 18 L N -0.866 120.322 121.223 -0.059 0.000 2.201 18 L HA 0.046 4.387 4.340 0.001 0.000 0.212 18 L C 2.136 178.840 176.870 -0.278 0.000 1.105 18 L CA 1.203 55.946 54.840 -0.162 0.000 0.775 18 L CB -0.425 41.516 42.059 -0.197 0.000 0.913 18 L HN 0.295 nan 8.230 nan 0.000 0.440 19 F N -0.545 119.256 119.950 -0.249 0.000 2.188 19 F HA -0.066 4.462 4.527 0.001 0.000 0.289 19 F C 1.454 177.066 175.800 -0.312 0.000 1.082 19 F CA 0.357 58.194 58.000 -0.273 0.000 1.282 19 F CB -0.130 38.655 39.000 -0.359 0.000 1.060 19 F HN -0.060 nan 8.300 nan 0.000 0.493 20 D N 0.977 121.218 120.400 -0.264 0.000 2.671 20 D HA 0.019 4.660 4.640 0.001 0.000 0.228 20 D C 1.039 177.268 176.300 -0.118 0.000 1.102 20 D CA 0.232 54.081 54.000 -0.252 0.000 1.044 20 D CB -0.217 40.335 40.800 -0.413 0.000 1.113 20 D HN 0.152 nan 8.370 nan 0.000 0.480 21 K N 0.337 120.685 120.400 -0.087 0.000 2.211 21 K HA -0.145 4.175 4.320 0.001 0.000 0.204 21 K C 1.011 177.587 176.600 -0.039 0.000 1.047 21 K CA 1.278 57.528 56.287 -0.063 0.000 0.935 21 K CB 0.131 32.593 32.500 -0.062 0.000 0.728 21 K HN 0.390 nan 8.250 nan 0.000 0.452 22 D N -0.634 119.748 120.400 -0.031 0.000 2.339 22 D HA 0.017 4.657 4.640 0.001 0.000 0.217 22 D C 0.990 177.288 176.300 -0.002 0.000 1.050 22 D CA 0.533 54.524 54.000 -0.014 0.000 0.856 22 D CB -0.037 40.758 40.800 -0.009 0.000 0.922 22 D HN 0.179 nan 8.370 nan 0.000 0.518 23 G N 2.093 110.893 108.800 -0.000 0.000 2.225 23 G HA2 -0.326 3.635 3.960 0.001 0.000 0.267 23 G HA3 -0.326 3.635 3.960 0.001 0.000 0.267 23 G C 0.554 175.481 174.900 0.044 0.000 1.024 23 G CA 0.628 45.743 45.100 0.025 0.000 0.784 23 G HN 0.583 nan 8.290 nan 0.000 0.507 24 D N -0.448 119.980 120.400 0.048 0.000 2.340 24 D HA 0.306 4.947 4.640 0.001 0.000 0.220 24 D C 1.740 178.098 176.300 0.097 0.000 1.039 24 D CA 0.582 54.616 54.000 0.057 0.000 0.866 24 D CB -0.563 40.261 40.800 0.041 0.000 0.913 24 D HN 1.527 nan 8.370 nan 0.000 0.523 25 G N -0.887 108.011 108.800 0.163 0.000 2.157 25 G HA2 -0.220 3.741 3.960 0.001 0.000 0.248 25 G HA3 -0.220 3.741 3.960 0.001 0.000 0.248 25 G C 0.241 175.359 174.900 0.363 0.000 0.979 25 G CA 0.437 45.689 45.100 0.253 0.000 0.650 25 G HN 0.705 nan 8.290 nan 0.000 0.529 26 T N -0.276 114.444 114.554 0.277 0.000 2.923 26 T HA 0.602 4.953 4.350 0.001 0.000 0.311 26 T C -0.706 174.036 174.700 0.069 0.000 1.183 26 T CA -0.534 61.715 62.100 0.250 0.000 1.020 26 T CB 1.172 70.130 68.868 0.150 0.000 1.165 26 T HN 0.496 nan 8.240 nan 0.000 0.482 27 I N 4.262 124.848 120.570 0.027 0.000 2.312 27 I HA 0.330 4.500 4.170 0.001 0.000 0.290 27 I C 1.198 177.317 176.117 0.004 0.000 1.008 27 I CA -0.670 60.593 61.300 -0.062 0.000 1.226 27 I CB 1.613 39.523 38.000 -0.150 0.000 1.371 27 I HN 0.698 nan 8.210 nan 0.000 0.468 28 T N 0.389 114.948 114.554 0.008 0.000 2.862 28 T HA 0.203 4.553 4.350 0.001 0.000 0.276 28 T C 1.195 175.909 174.700 0.022 0.000 0.974 28 T CA -0.516 61.595 62.100 0.018 0.000 0.966 28 T CB 1.268 70.145 68.868 0.015 0.000 1.072 28 T HN 0.554 nan 8.240 nan 0.000 0.538 29 T N 0.200 114.767 114.554 0.021 0.000 2.788 29 T HA -0.081 4.269 4.350 0.001 0.000 0.268 29 T C 1.889 176.605 174.700 0.025 0.000 1.044 29 T CA 1.049 63.163 62.100 0.023 0.000 1.139 29 T CB -0.263 68.616 68.868 0.018 0.000 0.867 29 T HN 0.606 nan 8.240 nan 0.000 0.454 30 K N 1.473 121.884 120.400 0.018 0.000 2.026 30 K HA -0.135 4.185 4.320 0.001 0.000 0.208 30 K C 2.072 178.682 176.600 0.017 0.000 1.048 30 K CA 1.557 57.853 56.287 0.014 0.000 0.929 30 K CB -0.210 32.294 32.500 0.007 0.000 0.713 30 K HN 0.450 nan 8.250 nan 0.000 0.439 31 E N 0.544 120.757 120.200 0.021 0.000 2.106 31 E HA -0.185 4.166 4.350 0.001 0.000 0.192 31 E C 1.981 178.631 176.600 0.084 0.000 0.984 31 E CA 0.890 57.308 56.400 0.029 0.000 0.806 31 E CB -0.113 29.597 29.700 0.015 0.000 0.750 31 E HN 0.117 nan 8.360 nan 0.000 0.458 32 L N 0.641 121.930 121.223 0.111 0.000 2.056 32 L HA -0.027 4.313 4.340 0.001 0.000 0.207 32 L C 2.162 179.101 176.870 0.116 0.000 1.078 32 L CA 2.113 57.062 54.840 0.182 0.000 0.749 32 L CB -0.870 41.260 42.059 0.118 0.000 0.901 32 L HN 0.087 nan 8.230 nan 0.000 0.433 33 G N -1.887 106.949 108.800 0.061 0.000 2.418 33 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 33 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 33 G C 1.430 176.338 174.900 0.013 0.000 1.158 33 G CA 1.159 46.279 45.100 0.034 0.000 0.771 33 G HN 0.427 nan 8.290 nan 0.000 0.545 34 T N 0.880 115.436 114.554 0.003 0.000 2.720 34 T HA -0.129 4.222 4.350 0.001 0.000 0.268 34 T C 2.531 177.197 174.700 -0.056 0.000 1.037 34 T CA 1.318 63.403 62.100 -0.026 0.000 1.144 34 T CB -0.286 68.562 68.868 -0.034 0.000 0.864 34 T HN 0.066 nan 8.240 nan 0.000 0.444 35 V N 1.436 121.309 119.914 -0.068 0.000 2.307 35 V HA -0.160 3.960 4.120 0.001 0.000 0.245 35 V C 2.488 178.526 176.094 -0.094 0.000 1.045 35 V CA 1.646 63.852 62.300 -0.156 0.000 1.024 35 V CB -0.581 31.047 31.823 -0.324 0.000 0.651 35 V HN 0.491 nan 8.190 nan 0.000 0.449 36 M N -0.975 118.616 119.600 -0.016 0.000 2.159 36 M HA -0.137 4.344 4.480 0.001 0.000 0.263 36 M C 2.422 178.707 176.300 -0.025 0.000 1.063 36 M CA 1.561 56.859 55.300 -0.004 0.000 1.110 36 M CB -0.431 32.189 32.600 0.033 0.000 1.374 36 M HN 0.197 nan 8.290 nan 0.000 0.411 37 R N 0.304 120.789 120.500 -0.025 0.000 2.092 37 R HA -0.062 4.279 4.340 0.001 0.000 0.231 37 R C 2.338 178.616 176.300 -0.037 0.000 1.119 37 R CA 1.851 57.936 56.100 -0.024 0.000 0.970 37 R CB -1.199 29.089 30.300 -0.020 0.000 0.864 37 R HN 0.499 nan 8.270 nan 0.000 0.440 38 S N 0.569 116.230 115.700 -0.064 0.000 2.474 38 S HA -0.005 4.466 4.470 0.001 0.000 0.235 38 S C 1.874 176.419 174.600 -0.092 0.000 0.997 38 S CA 0.629 58.776 58.200 -0.089 0.000 0.949 38 S CB -0.262 62.862 63.200 -0.127 0.000 0.766 38 S HN 0.224 nan 8.310 nan 0.000 0.517 39 L N 1.158 122.328 121.223 -0.087 0.000 2.611 39 L HA 0.322 4.663 4.340 0.001 0.000 0.229 39 L C 1.535 178.372 176.870 -0.056 0.000 1.137 39 L CA 0.252 55.032 54.840 -0.099 0.000 0.901 39 L CB -0.569 41.420 42.059 -0.117 0.000 1.098 39 L HN 0.577 nan 8.230 nan 0.000 0.456 40 G N 0.479 109.264 108.800 -0.025 0.000 2.182 40 G HA2 -0.248 3.713 3.960 0.001 0.000 0.248 40 G HA3 -0.248 3.713 3.960 0.001 0.000 0.248 40 G C -0.039 174.852 174.900 -0.015 0.000 1.042 40 G CA -0.091 45.004 45.100 -0.009 0.000 0.775 40 G HN 0.465 nan 8.290 nan 0.000 0.501 41 Q N -0.831 118.959 119.800 -0.016 0.000 2.387 41 Q HA 0.557 4.897 4.340 0.001 0.000 0.273 41 Q C -0.004 175.994 176.000 -0.004 0.000 1.089 41 Q CA -0.573 55.224 55.803 -0.009 0.000 0.824 41 Q CB 1.561 30.295 28.738 -0.007 0.000 1.367 41 Q HN 0.515 nan 8.270 nan 0.000 0.443 42 N N 0.094 118.794 118.700 -0.000 0.000 2.790 42 N HA 0.304 5.045 4.740 0.001 0.000 0.256 42 N C -2.652 172.861 175.510 0.005 0.000 1.409 42 N CA -1.188 51.863 53.050 0.002 0.000 0.799 42 N CB 0.936 39.423 38.487 0.000 0.000 1.170 42 N HN 0.248 nan 8.380 nan 0.000 0.507 43 P HA 0.138 nan 4.420 nan 0.000 0.274 43 P C 0.057 177.362 177.300 0.010 0.000 1.237 43 P CA -0.063 63.044 63.100 0.011 0.000 0.793 43 P CB 1.107 32.818 31.700 0.018 0.000 0.977 44 T N -2.179 112.380 114.554 0.009 0.000 2.816 44 T HA 0.119 4.470 4.350 0.001 0.000 0.282 44 T C 1.213 175.919 174.700 0.009 0.000 0.993 44 T CA -0.283 61.822 62.100 0.007 0.000 0.994 44 T CB 1.028 69.900 68.868 0.006 0.000 1.025 44 T HN 0.374 nan 8.240 nan 0.000 0.529 45 E N 0.781 120.985 120.200 0.008 0.000 2.110 45 E HA -0.049 4.301 4.350 0.001 0.000 0.193 45 E C 2.266 178.872 176.600 0.009 0.000 0.988 45 E CA 1.696 58.102 56.400 0.009 0.000 0.804 45 E CB -0.913 28.792 29.700 0.007 0.000 0.745 45 E HN 0.787 nan 8.360 nan 0.000 0.458 46 A N 0.718 123.542 122.820 0.007 0.000 1.877 46 A HA -0.241 4.080 4.320 0.001 0.000 0.216 46 A C 2.068 179.656 177.584 0.007 0.000 1.186 46 A CA 1.842 53.882 52.037 0.006 0.000 0.620 46 A CB -0.657 18.346 19.000 0.005 0.000 0.822 46 A HN 0.364 nan 8.150 nan 0.000 0.443 47 E N -0.214 119.991 120.200 0.008 0.000 2.085 47 E HA -0.166 4.185 4.350 0.001 0.000 0.194 47 E C 1.967 178.574 176.600 0.013 0.000 0.994 47 E CA 1.168 57.574 56.400 0.010 0.000 0.801 47 E CB -0.316 29.390 29.700 0.011 0.000 0.743 47 E HN 0.633 nan 8.360 nan 0.000 0.453 48 L N 0.599 121.831 121.223 0.016 0.000 2.046 48 L HA -0.237 4.104 4.340 0.001 0.000 0.208 48 L C 2.700 179.580 176.870 0.016 0.000 1.077 48 L CA 1.072 55.924 54.840 0.020 0.000 0.747 48 L CB -0.263 41.810 42.059 0.023 0.000 0.896 48 L HN 0.131 nan 8.230 nan 0.000 0.432 49 Q N 0.099 119.906 119.800 0.012 0.000 2.119 49 Q HA -0.185 4.156 4.340 0.001 0.000 0.201 49 Q C 1.734 177.738 176.000 0.006 0.000 0.972 49 Q CA 1.567 57.376 55.803 0.009 0.000 0.847 49 Q CB -0.122 28.621 28.738 0.008 0.000 0.903 49 Q HN 0.387 nan 8.270 nan 0.000 0.433 50 D N -0.590 119.813 120.400 0.005 0.000 2.117 50 D HA -0.158 4.482 4.640 0.001 0.000 0.197 50 D C 1.798 178.097 176.300 -0.001 0.000 0.987 50 D CA 1.259 55.260 54.000 0.001 0.000 0.829 50 D CB -0.150 40.651 40.800 0.002 0.000 0.961 50 D HN 0.372 nan 8.370 nan 0.000 0.460 51 M N 0.069 119.670 119.600 0.002 0.000 2.086 51 M HA -0.106 4.375 4.480 0.001 0.000 0.261 51 M C 2.335 178.630 176.300 -0.008 0.000 1.067 51 M CA 1.134 56.432 55.300 -0.003 0.000 1.116 51 M CB -0.159 32.445 32.600 0.007 0.000 1.348 51 M HN -0.027 nan 8.290 nan 0.000 0.407 52 I N 0.339 120.909 120.570 -0.001 0.000 2.226 52 I HA -0.294 3.876 4.170 0.001 0.000 0.245 52 I C 1.809 177.925 176.117 -0.003 0.000 1.100 52 I CA 0.982 62.282 61.300 0.000 0.000 1.374 52 I CB -0.679 37.327 38.000 0.009 0.000 1.057 52 I HN 0.333 nan 8.210 nan 0.000 0.413 53 N N 0.671 119.369 118.700 -0.003 0.000 2.348 53 N HA -0.184 4.557 4.740 0.001 0.000 0.185 53 N C 1.723 177.226 175.510 -0.012 0.000 1.019 53 N CA 0.869 53.916 53.050 -0.005 0.000 0.880 53 N CB -0.279 38.206 38.487 -0.003 0.000 0.965 53 N HN 0.337 nan 8.380 nan 0.000 0.437 54 E N 0.209 120.399 120.200 -0.017 0.000 2.110 54 E HA -0.092 4.259 4.350 0.001 0.000 0.193 54 E C 1.617 178.196 176.600 -0.035 0.000 0.988 54 E CA 1.043 57.427 56.400 -0.027 0.000 0.804 54 E CB 0.230 29.910 29.700 -0.033 0.000 0.745 54 E HN 0.378 nan 8.360 nan 0.000 0.458 55 V N -1.938 117.955 119.914 -0.035 0.000 3.556 55 V HA 0.174 4.294 4.120 0.001 0.000 0.287 55 V C 0.470 176.551 176.094 -0.022 0.000 1.422 55 V CA -0.181 62.095 62.300 -0.041 0.000 1.038 55 V CB 0.342 32.130 31.823 -0.058 0.000 0.850 55 V HN -0.158 nan 8.190 nan 0.000 0.437 56 D N 2.056 122.450 120.400 -0.009 0.000 2.346 56 D HA 0.415 5.055 4.640 0.001 0.000 0.267 56 D C 1.124 177.421 176.300 -0.005 0.000 1.320 56 D CA 0.867 54.868 54.000 0.001 0.000 0.951 56 D CB 1.336 42.140 40.800 0.007 0.000 1.079 56 D HN 0.415 nan 8.370 nan 0.000 0.509 57 A N 3.733 126.549 122.820 -0.007 0.000 2.095 57 A HA -0.030 4.290 4.320 0.001 0.000 0.212 57 A C 1.393 178.974 177.584 -0.005 0.000 1.162 57 A CA 0.510 52.541 52.037 -0.011 0.000 0.753 57 A CB 0.135 19.123 19.000 -0.020 0.000 0.840 57 A HN 0.569 nan 8.150 nan 0.000 0.468 58 D N -1.961 118.440 120.400 0.002 0.000 2.369 58 D HA 0.246 4.887 4.640 0.001 0.000 0.211 58 D C 1.098 177.402 176.300 0.007 0.000 1.077 58 D CA 0.553 54.556 54.000 0.005 0.000 0.842 58 D CB -0.639 40.167 40.800 0.009 0.000 0.947 58 D HN 0.578 nan 8.370 nan 0.000 0.509 59 G N 2.135 110.939 108.800 0.007 0.000 2.225 59 G HA2 -0.385 3.575 3.960 0.001 0.000 0.267 59 G HA3 -0.385 3.575 3.960 0.001 0.000 0.267 59 G C 0.731 175.637 174.900 0.011 0.000 1.024 59 G CA 0.614 45.719 45.100 0.008 0.000 0.784 59 G HN 0.577 nan 8.290 nan 0.000 0.507 60 N N 0.006 118.716 118.700 0.016 0.000 2.398 60 N HA 0.325 5.065 4.740 0.001 0.000 0.188 60 N C 1.703 177.226 175.510 0.021 0.000 1.122 60 N CA 0.844 53.906 53.050 0.020 0.000 0.866 60 N CB -0.282 38.220 38.487 0.026 0.000 0.970 60 N HN 1.573 nan 8.380 nan 0.000 0.462 61 G N -0.476 108.336 108.800 0.019 0.000 2.162 61 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 61 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 61 G C 0.051 174.965 174.900 0.024 0.000 0.976 61 G CA 0.908 46.020 45.100 0.019 0.000 0.655 61 G HN 0.911 nan 8.290 nan 0.000 0.533 62 T N -2.121 112.453 114.554 0.034 0.000 2.883 62 T HA 0.727 5.078 4.350 0.001 0.000 0.296 62 T C -0.285 174.454 174.700 0.066 0.000 1.117 62 T CA -0.936 61.192 62.100 0.046 0.000 1.006 62 T CB 2.312 71.211 68.868 0.052 0.000 1.191 62 T HN 0.577 nan 8.240 nan 0.000 0.508 63 I N 2.911 123.534 120.570 0.089 0.000 2.304 63 I HA 0.347 4.518 4.170 0.001 0.000 0.291 63 I C -0.181 176.103 176.117 0.279 0.000 1.018 63 I CA -0.725 60.662 61.300 0.146 0.000 1.260 63 I CB 0.828 38.914 38.000 0.143 0.000 1.390 63 I HN 0.770 nan 8.210 nan 0.000 0.475 64 D N 4.976 125.510 120.400 0.223 0.000 2.437 64 D HA 0.097 4.737 4.640 0.001 0.000 0.259 64 D C 0.863 177.206 176.300 0.073 0.000 1.118 64 D CA -0.611 53.525 54.000 0.226 0.000 1.017 64 D CB 0.797 41.663 40.800 0.110 0.000 1.120 64 D HN 0.449 nan 8.370 nan 0.000 0.541 65 F N 0.323 119.971 119.950 -0.504 0.000 2.091 65 F HA -0.057 4.470 4.527 0.001 0.000 0.299 65 F C -0.935 174.734 175.800 -0.219 0.000 1.103 65 F CA 1.117 58.661 58.000 -0.760 0.000 1.228 65 F CB -0.773 37.719 39.000 -0.845 0.000 0.984 65 F HN 0.282 nan 8.300 nan 0.000 0.477 66 P HA -0.189 nan 4.420 nan 0.000 0.216 66 P C 1.008 178.168 177.300 -0.233 0.000 1.150 66 P CA 2.044 64.971 63.100 -0.289 0.000 0.837 66 P CB -0.079 31.551 31.700 -0.118 0.000 0.786 67 E N -1.872 118.256 120.200 -0.119 0.000 2.106 67 E HA -0.166 4.185 4.350 0.001 0.000 0.192 67 E C 1.786 178.336 176.600 -0.082 0.000 0.984 67 E CA 0.743 57.100 56.400 -0.072 0.000 0.806 67 E CB -0.581 29.119 29.700 -0.001 0.000 0.750 67 E HN 0.231 nan 8.360 nan 0.000 0.458 68 F N 1.137 120.964 119.950 -0.205 0.000 2.113 68 F HA -0.161 4.367 4.527 0.001 0.000 0.297 68 F C 2.074 177.663 175.800 -0.351 0.000 1.103 68 F CA 0.794 58.682 58.000 -0.186 0.000 1.248 68 F CB -0.071 38.960 39.000 0.051 0.000 0.999 68 F HN -0.020 nan 8.300 nan 0.000 0.475 69 L N 1.070 122.067 121.223 -0.378 0.000 2.012 69 L HA -0.263 4.077 4.340 0.001 0.000 0.210 69 L C 2.127 178.778 176.870 -0.365 0.000 1.073 69 L CA 1.878 56.438 54.840 -0.466 0.000 0.748 69 L CB -1.184 40.488 42.059 -0.645 0.000 0.891 69 L HN 0.103 nan 8.230 nan 0.000 0.431 70 N N -0.520 118.007 118.700 -0.289 0.000 2.166 70 N HA -0.199 4.541 4.740 0.001 0.000 0.186 70 N C 1.836 177.202 175.510 -0.240 0.000 1.019 70 N CA 1.612 54.535 53.050 -0.211 0.000 0.856 70 N CB -0.432 37.962 38.487 -0.155 0.000 0.993 70 N HN 0.342 nan 8.380 nan 0.000 0.426 71 L N 0.792 121.827 121.223 -0.313 0.000 2.017 71 L HA -0.064 4.277 4.340 0.001 0.000 0.208 71 L C 1.950 178.584 176.870 -0.394 0.000 1.073 71 L CA 1.569 56.207 54.840 -0.336 0.000 0.745 71 L CB -0.427 41.380 42.059 -0.420 0.000 0.894 71 L HN 0.027 nan 8.230 nan 0.000 0.432 72 M N -0.602 118.640 119.600 -0.598 0.000 2.394 72 M HA 0.057 4.538 4.480 0.001 0.000 0.264 72 M C 2.151 178.234 176.300 -0.361 0.000 1.073 72 M CA 1.269 56.172 55.300 -0.662 0.000 1.111 72 M CB -1.663 30.092 32.600 -1.408 0.000 1.401 72 M HN 0.463 nan 8.290 nan 0.000 0.448 73 A N -0.150 122.520 122.820 -0.250 0.000 2.218 73 A HA 0.034 4.354 4.320 0.001 0.000 0.209 73 A C 1.321 178.863 177.584 -0.071 0.000 1.168 73 A CA -0.224 51.764 52.037 -0.081 0.000 0.804 73 A CB -0.419 18.549 19.000 -0.053 0.000 0.834 73 A HN 0.414 nan 8.150 nan 0.000 0.482 74 R N 1.473 121.906 120.500 -0.111 0.000 2.619 74 R HA -0.025 4.316 4.340 0.001 0.000 0.268 74 R C -0.403 175.870 176.300 -0.045 0.000 0.990 74 R CA 0.235 56.286 56.100 -0.081 0.000 1.092 74 R CB 0.463 30.703 30.300 -0.099 0.000 0.935 74 R HN 0.203 nan 8.270 nan 0.000 0.415 75 K N 5.571 125.951 120.400 -0.033 0.000 2.316 75 K HA 0.171 4.492 4.320 0.001 0.000 0.289 75 K C -0.204 176.387 176.600 -0.014 0.000 1.070 75 K CA -0.063 56.213 56.287 -0.018 0.000 0.928 75 K CB 0.833 33.324 32.500 -0.015 0.000 1.039 75 K HN 0.394 nan 8.250 nan 0.000 0.480 76 M N 2.121 121.718 119.600 -0.005 0.000 2.537 76 M HA 0.359 4.839 4.480 0.001 0.000 0.324 76 M C -0.247 176.057 176.300 0.005 0.000 1.187 76 M CA -1.013 54.287 55.300 0.000 0.000 0.993 76 M CB 1.387 33.991 32.600 0.008 0.000 1.666 76 M HN 0.332 nan 8.290 nan 0.000 0.461 77 K N 1.020 121.424 120.400 0.007 0.000 2.143 77 K HA 0.205 4.526 4.320 0.001 0.000 0.272 77 K C 0.529 177.138 176.600 0.015 0.000 1.001 77 K CA -0.471 55.821 56.287 0.008 0.000 0.915 77 K CB 0.828 33.332 32.500 0.006 0.000 1.047 77 K HN 0.430 nan 8.250 nan 0.000 0.458 78 D N 0.786 121.196 120.400 0.016 0.000 2.191 78 D HA -0.261 4.379 4.640 0.001 0.000 0.190 78 D C 1.596 177.913 176.300 0.028 0.000 1.007 78 D CA 2.418 56.431 54.000 0.022 0.000 0.865 78 D CB -0.482 40.330 40.800 0.018 0.000 0.929 78 D HN 0.800 nan 8.370 nan 0.000 0.447 79 T N -0.868 113.699 114.554 0.022 0.000 2.746 79 T HA -0.165 4.185 4.350 0.001 0.000 0.267 79 T C 1.523 176.241 174.700 0.029 0.000 1.039 79 T CA 1.427 63.541 62.100 0.024 0.000 1.142 79 T CB -0.301 68.576 68.868 0.015 0.000 0.866 79 T HN -0.074 nan 8.240 nan 0.000 0.444 80 D N 1.429 121.844 120.400 0.025 0.000 2.117 80 D HA -0.027 4.614 4.640 0.001 0.000 0.197 80 D C 2.571 178.897 176.300 0.043 0.000 0.987 80 D CA 1.290 55.306 54.000 0.027 0.000 0.829 80 D CB -0.549 40.261 40.800 0.017 0.000 0.961 80 D HN 0.397 nan 8.370 nan 0.000 0.460 81 S N 0.349 116.076 115.700 0.045 0.000 2.368 81 S HA -0.184 4.286 4.470 0.001 0.000 0.225 81 S C 1.826 176.481 174.600 0.091 0.000 1.030 81 S CA 1.096 59.333 58.200 0.061 0.000 0.999 81 S CB -0.146 63.084 63.200 0.050 0.000 0.844 81 S HN 0.373 nan 8.310 nan 0.000 0.459 82 E N 0.986 121.237 120.200 0.085 0.000 2.038 82 E HA -0.258 4.093 4.350 0.001 0.000 0.195 82 E C 2.084 178.760 176.600 0.127 0.000 1.000 82 E CA 1.465 57.935 56.400 0.117 0.000 0.803 82 E CB -0.164 29.586 29.700 0.084 0.000 0.750 82 E HN 0.343 nan 8.360 nan 0.000 0.448 83 E N 1.025 121.273 120.200 0.081 0.000 2.118 83 E HA -0.237 4.113 4.350 0.001 0.000 0.195 83 E C 1.846 178.507 176.600 0.102 0.000 0.992 83 E CA 1.764 58.204 56.400 0.067 0.000 0.804 83 E CB -0.205 29.519 29.700 0.040 0.000 0.741 83 E HN 0.410 nan 8.360 nan 0.000 0.458 84 E N -0.257 120.010 120.200 0.112 0.000 2.058 84 E HA -0.199 4.152 4.350 0.001 0.000 0.194 84 E C 2.118 178.850 176.600 0.219 0.000 0.997 84 E CA 1.398 57.879 56.400 0.135 0.000 0.801 84 E CB -0.202 29.564 29.700 0.110 0.000 0.746 84 E HN 0.347 nan 8.360 nan 0.000 0.450 85 L N 0.420 121.802 121.223 0.266 0.000 2.046 85 L HA -0.180 4.160 4.340 0.001 0.000 0.208 85 L C 2.628 179.815 176.870 0.529 0.000 1.077 85 L CA 1.317 56.418 54.840 0.435 0.000 0.747 85 L CB -0.295 41.998 42.059 0.391 0.000 0.896 85 L HN 0.076 nan 8.230 nan 0.000 0.432 86 K N -0.057 120.552 120.400 0.348 0.000 2.057 86 K HA -0.181 4.140 4.320 0.001 0.000 0.207 86 K C 2.014 178.721 176.600 0.178 0.000 1.049 86 K CA 1.417 57.805 56.287 0.168 0.000 0.931 86 K CB -0.091 32.374 32.500 -0.058 0.000 0.714 86 K HN 0.360 nan 8.250 nan 0.000 0.440 87 E N 0.433 120.728 120.200 0.159 0.000 2.072 87 E HA -0.166 4.185 4.350 0.001 0.000 0.191 87 E C 2.083 178.779 176.600 0.160 0.000 0.985 87 E CA 0.967 57.443 56.400 0.126 0.000 0.801 87 E CB -0.089 29.669 29.700 0.097 0.000 0.750 87 E HN 0.318 nan 8.360 nan 0.000 0.452 88 A N 1.103 124.077 122.820 0.257 0.000 1.933 88 A HA -0.186 4.135 4.320 0.001 0.000 0.218 88 A C 1.960 179.703 177.584 0.264 0.000 1.175 88 A CA 1.015 53.255 52.037 0.337 0.000 0.628 88 A CB -0.712 18.622 19.000 0.556 0.000 0.814 88 A HN 0.323 nan 8.150 nan 0.000 0.444 89 F N 0.771 120.670 119.950 -0.085 0.000 2.102 89 F HA -0.172 4.355 4.527 0.001 0.000 0.298 89 F C 2.379 178.078 175.800 -0.169 0.000 1.105 89 F CA 1.920 59.601 58.000 -0.531 0.000 1.239 89 F CB -0.180 38.585 39.000 -0.392 0.000 0.991 89 F HN 0.107 nan 8.300 nan 0.000 0.474 90 R N -0.272 120.264 120.500 0.059 0.000 2.152 90 R HA -0.117 4.223 4.340 0.001 0.000 0.232 90 R C 2.088 178.334 176.300 -0.090 0.000 1.117 90 R CA 1.290 57.386 56.100 -0.007 0.000 0.981 90 R CB -0.640 29.696 30.300 0.059 0.000 0.870 90 R HN 0.285 nan 8.270 nan 0.000 0.451 91 V N 0.206 120.067 119.914 -0.089 0.000 2.323 91 V HA -0.198 3.922 4.120 0.001 0.000 0.244 91 V C 1.802 177.749 176.094 -0.245 0.000 1.041 91 V CA 1.679 63.881 62.300 -0.164 0.000 1.025 91 V CB -0.424 31.275 31.823 -0.207 0.000 0.656 91 V HN 0.137 nan 8.190 nan 0.000 0.451 92 F N 0.173 119.997 119.950 -0.211 0.000 2.206 92 F HA -0.030 4.497 4.527 0.001 0.000 0.298 92 F C 1.425 177.058 175.800 -0.278 0.000 1.090 92 F CA 1.210 59.080 58.000 -0.217 0.000 1.323 92 F CB -0.200 38.646 39.000 -0.257 0.000 1.028 92 F HN 0.140 nan 8.300 nan 0.000 0.492 93 D N 0.954 121.186 120.400 -0.281 0.000 2.545 93 D HA 0.002 4.642 4.640 0.001 0.000 0.227 93 D C 1.220 177.451 176.300 -0.116 0.000 1.150 93 D CA 0.138 53.976 54.000 -0.271 0.000 1.046 93 D CB 0.127 40.650 40.800 -0.461 0.000 1.098 93 D HN -0.087 nan 8.370 nan 0.000 0.502 94 K N 1.850 122.210 120.400 -0.067 0.000 2.015 94 K HA -0.197 4.124 4.320 0.001 0.000 0.216 94 K C 1.289 177.865 176.600 -0.040 0.000 1.052 94 K CA 1.690 57.946 56.287 -0.052 0.000 0.937 94 K CB -0.457 32.008 32.500 -0.058 0.000 0.719 94 K HN 0.541 nan 8.250 nan 0.000 0.446 95 D N -0.777 119.608 120.400 -0.024 0.000 2.363 95 D HA 0.005 4.645 4.640 0.001 0.000 0.220 95 D C 0.960 177.267 176.300 0.011 0.000 0.994 95 D CA 0.852 54.848 54.000 -0.006 0.000 0.890 95 D CB -0.354 40.448 40.800 0.004 0.000 0.906 95 D HN 0.329 nan 8.370 nan 0.000 0.530 96 G N 1.771 110.576 108.800 0.009 0.000 2.249 96 G HA2 -0.358 3.603 3.960 0.001 0.000 0.273 96 G HA3 -0.358 3.603 3.960 0.001 0.000 0.273 96 G C 0.597 175.536 174.900 0.065 0.000 1.036 96 G CA 0.493 45.611 45.100 0.030 0.000 0.824 96 G HN 0.611 nan 8.290 nan 0.000 0.504 97 N N 0.055 118.815 118.700 0.101 0.000 2.322 97 N HA 0.339 5.080 4.740 0.001 0.000 0.194 97 N C 1.613 177.251 175.510 0.213 0.000 1.126 97 N CA 0.653 53.799 53.050 0.159 0.000 0.845 97 N CB -0.105 38.493 38.487 0.185 0.000 0.976 97 N HN 1.579 nan 8.380 nan 0.000 0.475 98 G N -0.728 108.162 108.800 0.149 0.000 2.179 98 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 98 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 98 G C -0.475 174.340 174.900 -0.142 0.000 0.977 98 G CA 0.244 45.358 45.100 0.024 0.000 0.641 98 G HN 0.354 nan 8.290 nan 0.000 0.533 99 F N -0.077 120.021 119.950 0.247 0.000 2.557 99 F HA 0.591 5.118 4.527 0.001 0.000 0.316 99 F C 0.373 176.211 175.800 0.063 0.000 1.141 99 F CA -1.115 57.010 58.000 0.209 0.000 0.922 99 F CB 1.573 40.648 39.000 0.125 0.000 1.194 99 F HN -0.059 nan 8.300 nan 0.000 0.443 100 I N 3.362 124.042 120.570 0.184 0.000 2.322 100 I HA 0.208 4.379 4.170 0.001 0.000 0.292 100 I C 0.380 176.562 176.117 0.108 0.000 1.060 100 I CA -0.247 61.070 61.300 0.028 0.000 1.309 100 I CB 0.620 38.569 38.000 -0.085 0.000 1.415 100 I HN 0.632 nan 8.210 nan 0.000 0.492 101 S N 4.815 120.568 115.700 0.088 0.000 2.645 101 S HA 0.458 4.928 4.470 0.001 0.000 0.266 101 S C 1.283 175.922 174.600 0.064 0.000 1.258 101 S CA -0.222 58.022 58.200 0.074 0.000 0.990 101 S CB 1.775 65.005 63.200 0.051 0.000 0.967 101 S HN 0.668 nan 8.310 nan 0.000 0.556 102 A N 1.327 124.179 122.820 0.053 0.000 1.940 102 A HA 0.102 4.423 4.320 0.001 0.000 0.219 102 A C 2.384 180.004 177.584 0.060 0.000 1.176 102 A CA 1.918 53.986 52.037 0.052 0.000 0.631 102 A CB -1.731 17.292 19.000 0.038 0.000 0.814 102 A HN 1.335 nan 8.150 nan 0.000 0.446 103 A N -0.161 122.690 122.820 0.051 0.000 1.877 103 A HA -0.198 4.122 4.320 0.001 0.000 0.216 103 A C 1.939 179.573 177.584 0.084 0.000 1.186 103 A CA 1.745 53.815 52.037 0.055 0.000 0.620 103 A CB -0.560 18.456 19.000 0.026 0.000 0.822 103 A HN 0.650 nan 8.150 nan 0.000 0.443 104 E N -0.808 119.436 120.200 0.074 0.000 2.047 104 E HA -0.164 4.186 4.350 0.001 0.000 0.191 104 E C 1.974 178.679 176.600 0.175 0.000 0.987 104 E CA 1.115 57.575 56.400 0.099 0.000 0.799 104 E CB -0.285 29.451 29.700 0.059 0.000 0.752 104 E HN 0.457 nan 8.360 nan 0.000 0.449 105 L N 1.491 122.809 121.223 0.157 0.000 2.012 105 L HA -0.213 4.128 4.340 0.001 0.000 0.210 105 L C 2.402 179.380 176.870 0.179 0.000 1.073 105 L CA 1.853 56.808 54.840 0.192 0.000 0.748 105 L CB -0.329 41.790 42.059 0.100 0.000 0.891 105 L HN -0.062 nan 8.230 nan 0.000 0.431 106 R N -1.845 118.732 120.500 0.129 0.000 2.075 106 R HA -0.207 4.134 4.340 0.001 0.000 0.232 106 R C 2.573 178.935 176.300 0.104 0.000 1.126 106 R CA 1.390 57.551 56.100 0.101 0.000 0.963 106 R CB -0.487 29.860 30.300 0.079 0.000 0.858 106 R HN 0.618 nan 8.270 nan 0.000 0.435 107 H N -0.002 119.094 119.070 0.043 0.000 2.290 107 H HA -0.107 4.450 4.556 0.001 0.000 0.298 107 H C 1.891 177.227 175.328 0.013 0.000 1.087 107 H CA 2.122 58.182 56.048 0.020 0.000 1.291 107 H CB 0.047 29.814 29.762 0.010 0.000 1.369 107 H HN 0.087 nan 8.280 nan 0.000 0.492 108 V N 1.583 121.536 119.914 0.065 0.000 2.255 108 V HA -0.335 3.786 4.120 0.001 0.000 0.247 108 V C 3.000 179.061 176.094 -0.054 0.000 1.051 108 V CA 2.184 64.463 62.300 -0.035 0.000 1.018 108 V CB -0.636 31.183 31.823 -0.007 0.000 0.641 108 V HN 0.411 nan 8.190 nan 0.000 0.445 109 M N 0.508 120.143 119.600 0.058 0.000 2.080 109 M HA -0.185 4.296 4.480 0.001 0.000 0.260 109 M C 2.424 178.705 176.300 -0.031 0.000 1.068 109 M CA 2.505 57.834 55.300 0.048 0.000 1.109 109 M CB -1.010 31.647 32.600 0.095 0.000 1.342 109 M HN 0.673 nan 8.290 nan 0.000 0.405 110 T N -1.913 112.607 114.554 -0.056 0.000 2.867 110 T HA -0.088 4.263 4.350 0.001 0.000 0.268 110 T C 1.504 176.123 174.700 -0.134 0.000 1.057 110 T CA 1.581 63.632 62.100 -0.080 0.000 1.136 110 T CB -0.554 68.274 68.868 -0.066 0.000 0.874 110 T HN 0.232 nan 8.240 nan 0.000 0.466 111 N N 1.268 119.837 118.700 -0.219 0.000 2.188 111 N HA 0.121 4.862 4.740 0.001 0.000 0.184 111 N C 1.719 177.126 175.510 -0.173 0.000 1.018 111 N CA 0.766 53.671 53.050 -0.242 0.000 0.858 111 N CB -0.513 37.757 38.487 -0.362 0.000 0.989 111 N HN 0.412 nan 8.380 nan 0.000 0.426 112 L N -1.710 119.419 121.223 -0.157 0.000 2.217 112 L HA 0.078 4.419 4.340 0.001 0.000 0.211 112 L C 1.375 178.161 176.870 -0.141 0.000 1.107 112 L CA 1.033 55.775 54.840 -0.164 0.000 0.783 112 L CB -0.122 41.846 42.059 -0.151 0.000 0.919 112 L HN 0.370 nan 8.230 nan 0.000 0.442 113 G N -1.587 107.151 108.800 -0.103 0.000 2.370 113 G HA2 -0.129 3.832 3.960 0.001 0.000 0.174 113 G HA3 -0.129 3.832 3.960 0.001 0.000 0.174 113 G C -0.027 174.841 174.900 -0.053 0.000 1.002 113 G CA -0.642 44.410 45.100 -0.081 0.000 0.730 113 G HN 0.111 nan 8.290 nan 0.000 0.497 114 E N 0.786 120.962 120.200 -0.041 0.000 2.331 114 E HA 0.383 4.734 4.350 0.001 0.000 0.272 114 E C -0.032 176.559 176.600 -0.016 0.000 1.036 114 E CA -0.246 56.144 56.400 -0.017 0.000 0.864 114 E CB 1.727 31.429 29.700 0.004 0.000 1.035 114 E HN 0.410 nan 8.360 nan 0.000 0.408 115 K N 3.054 123.449 120.400 -0.009 0.000 2.185 115 K HA 0.474 4.795 4.320 0.001 0.000 0.269 115 K C -0.953 175.648 176.600 0.002 0.000 0.987 115 K CA -0.400 55.883 56.287 -0.006 0.000 0.865 115 K CB 0.549 33.045 32.500 -0.007 0.000 1.090 115 K HN 0.358 nan 8.250 nan 0.000 0.450 116 L N 2.692 123.917 121.223 0.004 0.000 2.434 116 L HA 0.428 4.768 4.340 0.001 0.000 0.260 116 L C -0.086 176.790 176.870 0.010 0.000 0.983 116 L CA -0.934 53.913 54.840 0.010 0.000 0.820 116 L CB 2.449 44.518 42.059 0.018 0.000 1.361 116 L HN 0.807 nan 8.230 nan 0.000 0.410 117 T N -4.235 110.326 114.554 0.010 0.000 2.923 117 T HA 0.285 4.636 4.350 0.001 0.000 0.281 117 T C 0.422 175.129 174.700 0.012 0.000 0.995 117 T CA -0.791 61.315 62.100 0.010 0.000 0.985 117 T CB 1.596 70.468 68.868 0.007 0.000 1.114 117 T HN 0.515 nan 8.240 nan 0.000 0.548 118 D N -0.019 120.388 120.400 0.012 0.000 2.144 118 D HA -0.123 4.518 4.640 0.001 0.000 0.200 118 D C 1.720 178.027 176.300 0.012 0.000 0.978 118 D CA 1.134 55.142 54.000 0.013 0.000 0.833 118 D CB 0.015 40.822 40.800 0.011 0.000 0.961 118 D HN 0.823 nan 8.370 nan 0.000 0.470 119 E N 1.282 121.488 120.200 0.009 0.000 2.038 119 E HA -0.216 4.134 4.350 0.001 0.000 0.195 119 E C 1.835 178.440 176.600 0.009 0.000 1.000 119 E CA 1.081 57.485 56.400 0.008 0.000 0.803 119 E CB 0.123 29.827 29.700 0.006 0.000 0.750 119 E HN 0.263 nan 8.360 nan 0.000 0.448 120 E N -0.111 120.095 120.200 0.009 0.000 2.070 120 E HA -0.208 4.142 4.350 0.001 0.000 0.197 120 E C 2.231 178.839 176.600 0.013 0.000 1.004 120 E CA 1.605 58.011 56.400 0.010 0.000 0.805 120 E CB -0.013 29.694 29.700 0.011 0.000 0.744 120 E HN 0.179 nan 8.360 nan 0.000 0.451 121 V N 1.818 121.742 119.914 0.017 0.000 2.343 121 V HA -0.248 3.872 4.120 0.001 0.000 0.247 121 V C 1.860 177.965 176.094 0.019 0.000 1.051 121 V CA 1.871 64.184 62.300 0.022 0.000 1.036 121 V CB -0.440 31.399 31.823 0.027 0.000 0.654 121 V HN 0.214 nan 8.190 nan 0.000 0.451 122 D N -0.075 120.335 120.400 0.016 0.000 2.097 122 D HA -0.165 4.475 4.640 0.001 0.000 0.195 122 D C 2.246 178.553 176.300 0.012 0.000 0.989 122 D CA 1.421 55.429 54.000 0.014 0.000 0.827 122 D CB -0.098 40.708 40.800 0.011 0.000 0.966 122 D HN 0.582 nan 8.370 nan 0.000 0.456 123 E N 0.116 120.321 120.200 0.009 0.000 2.051 123 E HA -0.148 4.203 4.350 0.001 0.000 0.192 123 E C 2.314 178.917 176.600 0.005 0.000 0.991 123 E CA 0.787 57.191 56.400 0.006 0.000 0.799 123 E CB -0.090 29.612 29.700 0.004 0.000 0.748 123 E HN 0.285 nan 8.360 nan 0.000 0.449 124 M N 0.351 119.955 119.600 0.006 0.000 2.080 124 M HA -0.188 4.293 4.480 0.001 0.000 0.260 124 M C 2.269 178.573 176.300 0.008 0.000 1.068 124 M CA 1.161 56.463 55.300 0.003 0.000 1.109 124 M CB -0.250 32.352 32.600 0.005 0.000 1.342 124 M HN 0.143 nan 8.290 nan 0.000 0.405 125 I N 0.104 120.684 120.570 0.017 0.000 2.142 125 I HA -0.250 3.920 4.170 0.001 0.000 0.240 125 I C 2.470 178.601 176.117 0.023 0.000 1.078 125 I CA 1.498 62.813 61.300 0.026 0.000 1.343 125 I CB -1.352 36.666 38.000 0.030 0.000 1.046 125 I HN 0.298 nan 8.210 nan 0.000 0.405 126 R N 1.288 121.798 120.500 0.016 0.000 2.105 126 R HA -0.202 4.138 4.340 0.001 0.000 0.239 126 R C 2.013 178.318 176.300 0.009 0.000 1.135 126 R CA 1.549 57.657 56.100 0.013 0.000 0.967 126 R CB -0.941 29.364 30.300 0.009 0.000 0.861 126 R HN 0.691 nan 8.270 nan 0.000 0.442 127 E N -0.036 120.167 120.200 0.005 0.000 2.216 127 E HA 0.010 4.360 4.350 0.001 0.000 0.192 127 E C 1.586 178.185 176.600 -0.002 0.000 0.988 127 E CA 1.114 57.513 56.400 -0.002 0.000 0.834 127 E CB -0.056 29.639 29.700 -0.009 0.000 0.772 127 E HN 0.203 nan 8.360 nan 0.000 0.479 128 A N 0.911 123.734 122.820 0.004 0.000 2.115 128 A HA 0.027 4.348 4.320 0.001 0.000 0.211 128 A C 0.771 178.373 177.584 0.030 0.000 1.169 128 A CA 0.237 52.279 52.037 0.009 0.000 0.787 128 A CB 0.011 19.018 19.000 0.011 0.000 0.858 128 A HN 0.165 nan 8.150 nan 0.000 0.474 129 D N 0.324 120.745 120.400 0.036 0.000 2.348 129 D HA 0.287 4.928 4.640 0.001 0.000 0.259 129 D C 1.026 177.348 176.300 0.037 0.000 1.296 129 D CA 0.195 54.224 54.000 0.048 0.000 0.931 129 D CB 1.005 41.832 40.800 0.045 0.000 1.067 129 D HN -0.005 nan 8.370 nan 0.000 0.503 130 V N 3.125 123.065 119.914 0.043 0.000 2.426 130 V HA -0.114 4.006 4.120 0.001 0.000 0.242 130 V C 1.754 177.870 176.094 0.037 0.000 1.036 130 V CA 1.465 63.784 62.300 0.032 0.000 1.044 130 V CB -0.344 31.496 31.823 0.027 0.000 0.688 130 V HN 0.598 nan 8.190 nan 0.000 0.462 131 D N 0.509 120.941 120.400 0.053 0.000 2.347 131 D HA 0.136 4.776 4.640 0.001 0.000 0.213 131 D C 1.630 177.955 176.300 0.041 0.000 0.985 131 D CA 0.939 54.970 54.000 0.052 0.000 0.879 131 D CB -0.162 40.683 40.800 0.076 0.000 0.919 131 D HN 0.464 nan 8.370 nan 0.000 0.526 132 G N 1.458 110.282 108.800 0.040 0.000 2.143 132 G HA2 -0.309 3.651 3.960 0.001 0.000 0.248 132 G HA3 -0.309 3.651 3.960 0.001 0.000 0.248 132 G C 0.587 175.499 174.900 0.019 0.000 0.991 132 G CA 0.530 45.646 45.100 0.027 0.000 0.689 132 G HN 0.559 nan 8.290 nan 0.000 0.522 133 D N -0.156 120.259 120.400 0.024 0.000 2.349 133 D HA 0.325 4.966 4.640 0.001 0.000 0.224 133 D C 1.866 178.159 176.300 -0.012 0.000 1.029 133 D CA 0.728 54.722 54.000 -0.009 0.000 0.879 133 D CB -0.653 40.123 40.800 -0.040 0.000 0.906 133 D HN 1.584 nan 8.370 nan 0.000 0.528 134 G N -0.330 108.480 108.800 0.016 0.000 2.179 134 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 134 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 134 G C 0.123 175.046 174.900 0.038 0.000 0.977 134 G CA 0.408 45.519 45.100 0.019 0.000 0.641 134 G HN 0.520 nan 8.290 nan 0.000 0.533 135 Q N -1.265 118.575 119.800 0.067 0.000 2.496 135 Q HA 0.674 5.015 4.340 0.001 0.000 0.286 135 Q C -0.761 175.365 176.000 0.209 0.000 1.103 135 Q CA -0.995 54.886 55.803 0.131 0.000 0.813 135 Q CB 2.877 31.697 28.738 0.137 0.000 1.444 135 Q HN 0.204 nan 8.270 nan 0.000 0.443 136 V N 2.803 122.869 119.914 0.253 0.000 2.328 136 V HA 0.202 4.322 4.120 0.001 0.000 0.278 136 V C -0.286 176.043 176.094 0.392 0.000 1.021 136 V CA -0.835 61.629 62.300 0.273 0.000 0.838 136 V CB 0.491 32.446 31.823 0.219 0.000 0.999 136 V HN 0.744 nan 8.190 nan 0.000 0.447 137 N N 3.289 122.186 118.700 0.329 0.000 2.405 137 N HA 0.118 4.859 4.740 0.001 0.000 0.269 137 N C 0.943 176.526 175.510 0.121 0.000 1.249 137 N CA -0.559 52.586 53.050 0.158 0.000 0.974 137 N CB 0.447 38.945 38.487 0.018 0.000 1.204 137 N HN 0.430 nan 8.380 nan 0.000 0.565 138 Y N -0.144 119.887 120.300 -0.447 0.000 2.081 138 Y HA -0.211 4.339 4.550 0.001 0.000 0.280 138 Y C 1.799 177.613 175.900 -0.143 0.000 1.163 138 Y CA 2.105 59.780 58.100 -0.707 0.000 1.135 138 Y CB -0.219 37.728 38.460 -0.855 0.000 0.970 138 Y HN 0.555 nan 8.280 nan 0.000 0.498 139 E N 0.438 120.477 120.200 -0.268 0.000 2.110 139 E HA -0.203 4.148 4.350 0.001 0.000 0.193 139 E C 2.078 178.591 176.600 -0.145 0.000 0.988 139 E CA 1.630 57.879 56.400 -0.252 0.000 0.804 139 E CB -0.344 29.301 29.700 -0.091 0.000 0.745 139 E HN 0.703 nan 8.360 nan 0.000 0.458 140 E N -0.042 120.142 120.200 -0.027 0.000 2.106 140 E HA -0.145 4.205 4.350 0.001 0.000 0.192 140 E C 1.885 178.507 176.600 0.036 0.000 0.984 140 E CA 0.658 57.072 56.400 0.024 0.000 0.806 140 E CB -0.264 29.489 29.700 0.089 0.000 0.750 140 E HN 0.201 nan 8.360 nan 0.000 0.458 141 F N 1.146 121.058 119.950 -0.063 0.000 2.102 141 F HA -0.240 4.288 4.527 0.001 0.000 0.298 141 F C 2.108 177.839 175.800 -0.116 0.000 1.105 141 F CA 1.120 59.103 58.000 -0.029 0.000 1.239 141 F CB -0.153 38.966 39.000 0.198 0.000 0.991 141 F HN -0.204 nan 8.300 nan 0.000 0.474 142 V N 0.533 120.317 119.914 -0.216 0.000 2.287 142 V HA -0.356 3.765 4.120 0.001 0.000 0.248 142 V C 2.362 178.307 176.094 -0.249 0.000 1.053 142 V CA 2.222 64.339 62.300 -0.304 0.000 1.027 142 V CB -0.954 30.657 31.823 -0.354 0.000 0.646 142 V HN 0.417 nan 8.190 nan 0.000 0.447 143 Q N 0.229 119.918 119.800 -0.185 0.000 2.096 143 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 143 Q C 2.013 177.924 176.000 -0.147 0.000 0.982 143 Q CA 2.360 58.084 55.803 -0.132 0.000 0.850 143 Q CB -0.620 28.065 28.738 -0.088 0.000 0.901 143 Q HN 0.487 nan 8.270 nan 0.000 0.422 144 V N 0.122 119.923 119.914 -0.187 0.000 2.343 144 V HA -0.229 3.892 4.120 0.001 0.000 0.247 144 V C 2.155 178.111 176.094 -0.231 0.000 1.051 144 V CA 1.776 63.961 62.300 -0.192 0.000 1.036 144 V CB -0.573 31.125 31.823 -0.207 0.000 0.654 144 V HN 0.424 nan 8.190 nan 0.000 0.451 145 M N -1.119 118.268 119.600 -0.355 0.000 2.557 145 M HA 0.045 4.526 4.480 0.001 0.000 0.259 145 M C 1.809 178.015 176.300 -0.157 0.000 1.086 145 M CA 1.289 56.413 55.300 -0.295 0.000 1.096 145 M CB -0.889 31.442 32.600 -0.447 0.000 1.424 145 M HN 0.370 nan 8.290 nan 0.000 0.488 146 M N -0.618 118.896 119.600 -0.143 0.000 2.431 146 M HA 0.222 4.702 4.480 0.001 0.000 0.237 146 M C 1.097 177.356 176.300 -0.069 0.000 1.130 146 M CA 0.559 55.807 55.300 -0.086 0.000 1.002 146 M CB -0.095 32.456 32.600 -0.082 0.000 1.524 146 M HN 0.290 nan 8.290 nan 0.000 0.482 147 A N 0.821 123.594 122.820 -0.079 0.000 1.293 147 A HA -0.365 3.955 4.320 0.001 0.000 0.322 147 A C 0.481 178.032 177.584 -0.056 0.000 1.764 147 A CA 2.142 54.141 52.037 -0.064 0.000 1.092 147 A CB -1.107 17.863 19.000 -0.051 0.000 1.471 147 A HN 0.639 nan 8.150 nan 0.000 0.722 148 K N 0.000 120.372 120.400 -0.047 0.000 2.780 148 K HA 0.000 4.321 4.320 0.001 0.000 0.191 148 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 148 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543