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 3kdr_1_B DATA FIRST_RESID 45 DATA SEQUENCE EAVTTRAEAL TIPAVLRARN LLSTTVARTP LVCDGTLPPF VPVAAPXXXA DATA SEQUENCE TXQTPFHRXL ATADDLLFNG VACWALDRDE SGTCIGAIHI PLDTWQIEEN DATA SEQUENCE TVRVNGKAVD PXEVCIFVGI HGGLLTHASE TFTDARNLVR AAARVAQNPA DATA SEQUENCE ALIELRQTNN AQLSPDDVDR IINGYVAARR GRNSGVGFSS SGLEVHEHEX DATA SEQUENCE AKENLLIEGR NAAAVDVARA XNVPAAFIDA TVXXXXXXXQ NAASRXIELV DATA SEQUENCE TFGVEPLXSA IEARLNQPDX HADHLANPLK FDPAALLDAI PTT 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 45 E HA 0.000 nan 4.350 nan 0.000 0.291 45 E C 0.000 176.617 176.600 0.027 0.000 1.382 45 E CA 0.000 56.412 56.400 0.019 0.000 0.976 45 E CB 0.000 29.711 29.700 0.019 0.000 0.812 46 A N -0.060 122.777 122.820 0.029 0.000 2.366 46 A HA 0.665 4.985 4.320 0.000 0.000 0.249 46 A C 0.614 178.229 177.584 0.052 0.000 1.084 46 A CA 0.211 52.272 52.037 0.040 0.000 0.794 46 A CB 0.951 19.970 19.000 0.032 0.000 1.034 46 A HN 0.834 nan 8.150 nan 0.000 0.491 47 V N 2.193 122.156 119.914 0.082 0.000 2.320 47 V HA 0.267 4.387 4.120 0.000 0.000 0.265 47 V C 1.156 177.322 176.094 0.120 0.000 1.048 47 V CA 0.751 63.116 62.300 0.109 0.000 0.865 47 V CB 0.383 32.311 31.823 0.175 0.000 1.043 47 V HN 1.140 nan 8.190 nan 0.000 0.474 48 T N -0.425 114.176 114.554 0.079 0.000 2.975 48 T HA 0.137 4.487 4.350 0.000 0.000 0.257 48 T C 0.694 175.431 174.700 0.062 0.000 1.003 48 T CA 0.407 62.547 62.100 0.066 0.000 0.932 48 T CB 0.382 69.269 68.868 0.032 0.000 1.087 48 T HN 0.642 nan 8.240 nan 0.000 0.512 49 T N -0.883 113.699 114.554 0.046 0.000 2.942 49 T HA 0.589 4.940 4.350 0.000 0.000 0.289 49 T C 0.864 175.543 174.700 -0.035 0.000 1.044 49 T CA -0.968 61.134 62.100 0.003 0.000 1.023 49 T CB 2.884 71.739 68.868 -0.021 0.000 1.123 49 T HN 0.025 nan 8.240 nan 0.000 0.512 50 R N 0.940 121.354 120.500 -0.143 0.000 2.073 50 R HA -0.013 4.328 4.340 0.000 0.000 0.234 50 R C 2.590 178.718 176.300 -0.287 0.000 1.134 50 R CA 2.009 57.873 56.100 -0.392 0.000 0.952 50 R CB -1.172 28.816 30.300 -0.520 0.000 0.850 50 R HN 0.842 nan 8.270 nan 0.000 0.433 51 A N 0.721 123.434 122.820 -0.178 0.000 1.903 51 A HA -0.294 4.026 4.320 0.000 0.000 0.219 51 A C 2.030 179.558 177.584 -0.094 0.000 1.191 51 A CA 2.165 54.131 52.037 -0.118 0.000 0.638 51 A CB -0.722 18.235 19.000 -0.073 0.000 0.823 51 A HN 0.593 nan 8.150 nan 0.000 0.451 52 E N -0.668 119.493 120.200 -0.066 0.000 2.072 52 E HA -0.029 4.321 4.350 0.000 0.000 0.191 52 E C 2.358 178.919 176.600 -0.065 0.000 0.985 52 E CA 0.947 57.324 56.400 -0.039 0.000 0.801 52 E CB -0.313 29.387 29.700 -0.001 0.000 0.750 52 E HN 0.628 nan 8.360 nan 0.000 0.452 53 A N 0.993 123.764 122.820 -0.082 0.000 1.908 53 A HA -0.177 4.143 4.320 0.000 0.000 0.218 53 A C 2.104 179.566 177.584 -0.204 0.000 1.181 53 A CA 1.163 53.085 52.037 -0.191 0.000 0.627 53 A CB -0.656 18.286 19.000 -0.096 0.000 0.818 53 A HN 0.185 nan 8.150 nan 0.000 0.445 54 L N 0.369 121.504 121.223 -0.148 0.000 2.551 54 L HA -0.085 4.255 4.340 0.000 0.000 0.228 54 L C 2.442 179.265 176.870 -0.079 0.000 1.153 54 L CA 1.280 56.059 54.840 -0.102 0.000 0.851 54 L CB -0.461 41.537 42.059 -0.102 0.000 0.959 54 L HN 0.660 nan 8.230 nan 0.000 0.451 55 T N -2.973 111.533 114.554 -0.079 0.000 3.160 55 T HA 0.111 4.461 4.350 0.000 0.000 0.257 55 T C 0.706 175.373 174.700 -0.054 0.000 1.147 55 T CA 0.058 62.126 62.100 -0.054 0.000 1.064 55 T CB -0.391 68.454 68.868 -0.039 0.000 0.949 55 T HN 0.098 nan 8.240 nan 0.000 0.526 56 I N 2.443 122.961 120.570 -0.088 0.000 2.297 56 I HA 0.277 4.447 4.170 0.000 0.000 0.291 56 I C -1.654 174.425 176.117 -0.062 0.000 1.033 56 I CA -2.703 58.549 61.300 -0.080 0.000 1.253 56 I CB 1.972 39.889 38.000 -0.138 0.000 1.396 56 I HN -0.126 nan 8.210 nan 0.000 0.476 57 P HA -0.201 nan 4.420 nan 0.000 0.216 57 P C 1.517 178.813 177.300 -0.007 0.000 1.150 57 P CA 1.168 64.260 63.100 -0.014 0.000 0.837 57 P CB 0.282 31.980 31.700 -0.003 0.000 0.786 58 A N -0.688 122.130 122.820 -0.004 0.000 1.940 58 A HA -0.184 4.136 4.320 0.000 0.000 0.219 58 A C 2.325 179.911 177.584 0.003 0.000 1.176 58 A CA 1.906 53.951 52.037 0.014 0.000 0.631 58 A CB -1.704 17.313 19.000 0.029 0.000 0.814 58 A HN 0.045 nan 8.150 nan 0.000 0.446 59 V N -0.458 119.423 119.914 -0.054 0.000 2.307 59 V HA -0.204 3.916 4.120 0.000 0.000 0.245 59 V C 2.467 178.556 176.094 -0.007 0.000 1.045 59 V CA 1.869 64.117 62.300 -0.087 0.000 1.024 59 V CB -0.726 30.910 31.823 -0.312 0.000 0.651 59 V HN 0.592 nan 8.190 nan 0.000 0.449 60 L N 0.529 121.746 121.223 -0.010 0.000 2.046 60 L HA -0.120 4.220 4.340 0.000 0.000 0.208 60 L C 2.516 179.408 176.870 0.037 0.000 1.077 60 L CA 2.123 56.976 54.840 0.022 0.000 0.747 60 L CB -0.770 41.293 42.059 0.006 0.000 0.896 60 L HN 0.258 nan 8.230 nan 0.000 0.432 61 R N 0.080 120.600 120.500 0.032 0.000 2.075 61 R HA -0.030 4.310 4.340 0.000 0.000 0.232 61 R C 2.148 178.483 176.300 0.059 0.000 1.126 61 R CA 1.712 57.839 56.100 0.046 0.000 0.963 61 R CB -0.904 29.422 30.300 0.044 0.000 0.858 61 R HN 0.439 nan 8.270 nan 0.000 0.435 62 A N 1.347 124.200 122.820 0.055 0.000 1.877 62 A HA -0.172 4.148 4.320 0.000 0.000 0.216 62 A C 2.218 179.826 177.584 0.039 0.000 1.186 62 A CA 1.610 53.679 52.037 0.053 0.000 0.620 62 A CB -0.751 18.279 19.000 0.049 0.000 0.822 62 A HN 0.341 nan 8.150 nan 0.000 0.443 63 R N 0.555 121.083 120.500 0.047 0.000 2.117 63 R HA -0.184 4.156 4.340 0.000 0.000 0.243 63 R C 1.399 177.728 176.300 0.049 0.000 1.143 63 R CA 2.173 58.308 56.100 0.058 0.000 0.968 63 R CB -0.750 29.633 30.300 0.138 0.000 0.863 63 R HN 0.664 nan 8.270 nan 0.000 0.444 64 N N 0.614 119.346 118.700 0.053 0.000 2.207 64 N HA -0.127 4.613 4.740 0.000 0.000 0.182 64 N C 1.852 177.390 175.510 0.047 0.000 1.020 64 N CA 0.585 53.665 53.050 0.051 0.000 0.858 64 N CB -0.390 38.133 38.487 0.060 0.000 0.991 64 N HN 0.092 nan 8.380 nan 0.000 0.427 65 L N 1.465 122.722 121.223 0.057 0.000 2.043 65 L HA -0.080 4.260 4.340 0.000 0.000 0.212 65 L C 2.198 179.079 176.870 0.018 0.000 1.075 65 L CA 1.229 56.106 54.840 0.062 0.000 0.752 65 L CB -1.129 40.986 42.059 0.093 0.000 0.891 65 L HN 0.147 nan 8.230 nan 0.000 0.432 66 L N -2.261 118.959 121.223 -0.004 0.000 2.062 66 L HA -0.098 4.242 4.340 0.000 0.000 0.202 66 L C 2.439 179.271 176.870 -0.063 0.000 1.079 66 L CA 0.892 55.705 54.840 -0.044 0.000 0.755 66 L CB -0.643 41.384 42.059 -0.052 0.000 0.913 66 L HN 0.067 nan 8.230 nan 0.000 0.445 67 S N -0.741 114.929 115.700 -0.049 0.000 2.370 67 S HA -0.200 4.270 4.470 0.000 0.000 0.226 67 S C 1.997 176.542 174.600 -0.093 0.000 1.033 67 S CA 1.917 60.071 58.200 -0.078 0.000 1.011 67 S CB -0.319 62.850 63.200 -0.052 0.000 0.852 67 S HN 0.387 nan 8.310 nan 0.000 0.457 68 T N 1.718 116.251 114.554 -0.035 0.000 2.746 68 T HA -0.086 4.264 4.350 0.000 0.000 0.267 68 T C 2.013 176.726 174.700 0.022 0.000 1.039 68 T CA 1.696 63.804 62.100 0.012 0.000 1.142 68 T CB -0.539 68.378 68.868 0.082 0.000 0.866 68 T HN 0.455 nan 8.240 nan 0.000 0.444 69 T N 1.639 116.191 114.554 -0.004 0.000 2.777 69 T HA -0.055 4.296 4.350 0.000 0.000 0.266 69 T C 2.145 176.808 174.700 -0.062 0.000 1.040 69 T CA 0.940 63.034 62.100 -0.010 0.000 1.141 69 T CB -0.461 68.391 68.868 -0.028 0.000 0.868 69 T HN 0.174 nan 8.240 nan 0.000 0.444 70 V N 2.036 121.868 119.914 -0.136 0.000 2.255 70 V HA -0.190 3.931 4.120 0.000 0.000 0.247 70 V C 2.958 178.988 176.094 -0.106 0.000 1.051 70 V CA 1.784 63.945 62.300 -0.231 0.000 1.018 70 V CB -1.333 30.317 31.823 -0.288 0.000 0.641 70 V HN 0.530 nan 8.190 nan 0.000 0.445 71 A N -0.348 122.397 122.820 -0.124 0.000 1.978 71 A HA -0.229 4.092 4.320 0.000 0.000 0.220 71 A C 2.370 180.019 177.584 0.110 0.000 1.170 71 A CA 1.762 53.708 52.037 -0.152 0.000 0.636 71 A CB -0.524 18.075 19.000 -0.668 0.000 0.810 71 A HN 0.520 nan 8.150 nan 0.000 0.448 72 R N -0.483 120.116 120.500 0.166 0.000 2.189 72 R HA -0.026 4.314 4.340 0.000 0.000 0.218 72 R C 0.821 177.223 176.300 0.170 0.000 1.074 72 R CA 1.080 57.320 56.100 0.234 0.000 0.991 72 R CB -0.304 30.109 30.300 0.188 0.000 0.883 72 R HN 0.598 nan 8.270 nan 0.000 0.457 73 T N 0.914 115.554 114.554 0.144 0.000 2.806 73 T HA 0.349 4.699 4.350 0.000 0.000 0.290 73 T C -2.427 172.440 174.700 0.279 0.000 0.966 73 T CA -2.121 60.083 62.100 0.173 0.000 1.060 73 T CB 1.921 70.858 68.868 0.115 0.000 0.927 73 T HN -0.115 nan 8.240 nan 0.000 0.485 74 P HA 0.407 nan 4.420 nan 0.000 0.278 74 P C -0.611 176.755 177.300 0.110 0.000 1.258 74 P CA -0.748 62.442 63.100 0.150 0.000 0.811 74 P CB 0.895 32.645 31.700 0.084 0.000 1.063 75 L N 0.848 122.054 121.223 -0.028 0.000 2.325 75 L HA 0.576 4.916 4.340 0.000 0.000 0.279 75 L C 0.243 177.042 176.870 -0.118 0.000 1.054 75 L CA -0.650 54.075 54.840 -0.192 0.000 0.804 75 L CB 1.503 43.400 42.059 -0.270 0.000 1.200 75 L HN 0.109 nan 8.230 nan 0.000 0.436 76 V N 1.224 121.063 119.914 -0.126 0.000 3.147 76 V HA 0.579 4.699 4.120 0.000 0.000 0.306 76 V C -1.356 174.688 176.094 -0.083 0.000 1.209 76 V CA -0.563 61.691 62.300 -0.077 0.000 1.023 76 V CB 2.581 34.388 31.823 -0.028 0.000 1.059 76 V HN 0.888 nan 8.190 nan 0.000 0.435 77 C N 1.688 120.954 119.300 -0.057 0.000 3.247 77 C HA 0.474 4.934 4.460 0.000 0.000 0.375 77 C C -1.742 173.241 174.990 -0.012 0.000 1.102 77 C CA -0.795 58.197 59.018 -0.043 0.000 1.227 77 C CB 1.634 29.325 27.740 -0.082 0.000 1.586 77 C HN 0.951 nan 8.230 nan 0.000 0.544 78 D N 2.155 122.561 120.400 0.011 0.000 2.256 78 D HA 0.550 5.190 4.640 0.000 0.000 0.250 78 D C 0.715 177.028 176.300 0.023 0.000 1.093 78 D CA 1.918 55.925 54.000 0.013 0.000 0.882 78 D CB 1.477 42.287 40.800 0.016 0.000 1.185 78 D HN 1.335 nan 8.370 nan 0.000 0.437 79 G N 2.049 110.857 108.800 0.013 0.000 2.752 79 G HA2 -0.211 3.750 3.960 0.000 0.000 0.234 79 G HA3 -0.211 3.750 3.960 0.000 0.000 0.234 79 G C -0.250 174.661 174.900 0.018 0.000 1.367 79 G CA -0.433 44.677 45.100 0.017 0.000 0.879 79 G HN 0.522 nan 8.290 nan 0.000 0.563 80 T N 0.593 115.161 114.554 0.023 0.000 2.834 80 T HA 0.407 4.757 4.350 0.000 0.000 0.298 80 T C 0.731 175.430 174.700 -0.002 0.000 0.966 80 T CA -0.120 61.984 62.100 0.006 0.000 1.141 80 T CB 1.389 70.261 68.868 0.007 0.000 0.905 80 T HN 0.861 nan 8.240 nan 0.000 0.535 81 L N 6.031 127.222 121.223 -0.053 0.000 2.455 81 L HA 0.277 4.617 4.340 0.000 0.000 0.272 81 L C -2.056 174.713 176.870 -0.168 0.000 1.174 81 L CA -1.607 53.155 54.840 -0.129 0.000 0.869 81 L CB -0.085 41.895 42.059 -0.131 0.000 1.130 81 L HN 0.422 nan 8.230 nan 0.000 0.474 82 P HA 0.070 nan 4.420 nan 0.000 0.265 82 P C -2.184 174.850 177.300 -0.444 0.000 1.193 82 P CA -0.832 62.048 63.100 -0.366 0.000 0.765 82 P CB 0.116 31.377 31.700 -0.732 0.000 0.823 83 P HA -0.152 nan 4.420 nan 0.000 0.221 83 P C 0.983 178.234 177.300 -0.082 0.000 1.145 83 P CA 1.063 64.097 63.100 -0.109 0.000 0.795 83 P CB -0.442 31.255 31.700 -0.005 0.000 0.775 84 F N -2.406 117.565 119.950 0.034 0.000 2.604 84 F HA 0.011 4.538 4.527 0.000 0.000 0.298 84 F C 1.610 177.417 175.800 0.011 0.000 1.131 84 F CA 0.306 58.323 58.000 0.029 0.000 1.457 84 F CB -1.826 37.222 39.000 0.079 0.000 1.095 84 F HN -0.284 nan 8.300 nan 0.000 0.574 85 V N 2.425 122.170 119.914 -0.283 0.000 2.270 85 V HA -0.142 3.978 4.120 0.000 0.000 0.245 85 V C 0.065 176.152 176.094 -0.012 0.000 1.043 85 V CA 2.185 64.419 62.300 -0.109 0.000 1.014 85 V CB -1.616 30.048 31.823 -0.265 0.000 0.645 85 V HN 0.287 nan 8.190 nan 0.000 0.447 86 P HA 0.112 nan 4.420 nan 0.000 0.251 86 P C 0.003 177.308 177.300 0.009 0.000 1.223 86 P CA 0.799 63.894 63.100 -0.008 0.000 0.796 86 P CB 0.450 32.137 31.700 -0.022 0.000 1.068 87 V N 0.562 120.487 119.914 0.018 0.000 2.376 87 V HA 0.497 4.617 4.120 0.000 0.000 0.287 87 V C 0.868 176.970 176.094 0.014 0.000 1.015 87 V CA -0.263 62.049 62.300 0.020 0.000 0.834 87 V CB 1.254 33.092 31.823 0.025 0.000 1.001 87 V HN 0.036 nan 8.190 nan 0.000 0.428 88 A N 4.789 127.599 122.820 -0.016 0.000 2.536 88 A HA 0.803 5.123 4.320 0.000 0.000 0.219 88 A C 1.090 178.658 177.584 -0.026 0.000 1.926 88 A CA 0.657 52.659 52.037 -0.059 0.000 0.710 88 A CB -0.324 18.629 19.000 -0.077 0.000 1.364 88 A HN 1.069 nan 8.150 nan 0.000 0.522 89 A N 1.005 123.819 122.820 -0.011 0.000 2.260 89 A HA 0.623 4.943 4.320 0.000 0.000 0.308 89 A C -2.021 175.567 177.584 0.006 0.000 1.254 89 A CA -1.248 50.789 52.037 0.000 0.000 0.874 89 A CB -0.645 18.360 19.000 0.008 0.000 1.153 89 A HN 0.437 nan 8.150 nan 0.000 0.527 98 T N 1.607 116.220 114.554 0.098 0.000 2.926 98 T HA 0.269 4.619 4.350 0.000 0.000 0.307 98 T C -1.887 172.890 174.700 0.128 0.000 1.059 98 T CA -0.842 61.326 62.100 0.113 0.000 1.122 98 T CB 0.654 69.615 68.868 0.154 0.000 0.972 98 T HN 0.443 nan 8.240 nan 0.000 0.545 99 P HA -0.090 nan 4.420 nan 0.000 0.216 99 P C 1.216 178.587 177.300 0.118 0.000 1.150 99 P CA 0.734 63.874 63.100 0.067 0.000 0.843 99 P CB -0.136 31.609 31.700 0.075 0.000 0.787 100 F N -0.146 119.830 119.950 0.044 0.000 2.069 100 F HA -0.262 4.265 4.527 0.000 0.000 0.298 100 F C 2.413 178.254 175.800 0.068 0.000 1.113 100 F CA 1.898 59.933 58.000 0.058 0.000 1.214 100 F CB -1.063 37.973 39.000 0.059 0.000 0.978 100 F HN -0.035 nan 8.300 nan 0.000 0.474 101 H N 0.337 119.449 119.070 0.070 0.000 2.421 101 H HA -0.045 4.511 4.556 0.000 0.000 0.298 101 H C 1.566 176.806 175.328 -0.147 0.000 1.087 101 H CA 1.313 57.319 56.048 -0.069 0.000 1.330 101 H CB -0.213 29.576 29.762 0.045 0.000 1.388 101 H HN 0.219 nan 8.280 nan 0.000 0.526 105 A N -0.301 122.186 122.820 -0.554 0.000 1.902 105 A HA -0.091 4.229 4.320 0.000 0.000 0.217 105 A C 1.948 179.215 177.584 -0.528 0.000 1.181 105 A CA 2.633 54.239 52.037 -0.719 0.000 0.623 105 A CB -1.099 17.122 19.000 -1.298 0.000 0.818 105 A HN 0.530 nan 8.150 nan 0.000 0.443 106 T N 0.361 114.713 114.554 -0.337 0.000 2.737 106 T HA -0.001 4.349 4.350 0.000 0.000 0.265 106 T C 2.240 176.876 174.700 -0.107 0.000 1.038 106 T CA 1.554 63.614 62.100 -0.067 0.000 1.144 106 T CB -0.488 68.406 68.868 0.044 0.000 0.866 106 T HN 0.590 nan 8.240 nan 0.000 0.434 107 A N 1.889 124.626 122.820 -0.139 0.000 1.933 107 A HA -0.164 4.157 4.320 0.000 0.000 0.218 107 A C 2.115 179.667 177.584 -0.052 0.000 1.175 107 A CA 1.722 53.688 52.037 -0.119 0.000 0.628 107 A CB -0.611 18.303 19.000 -0.142 0.000 0.814 107 A HN 0.327 nan 8.150 nan 0.000 0.444 108 D N -0.077 120.309 120.400 -0.025 0.000 2.144 108 D HA -0.091 4.549 4.640 0.000 0.000 0.200 108 D C 1.326 177.749 176.300 0.205 0.000 0.978 108 D CA 1.234 55.308 54.000 0.123 0.000 0.833 108 D CB -0.359 40.498 40.800 0.095 0.000 0.961 108 D HN 0.349 nan 8.370 nan 0.000 0.470 109 D N 0.013 120.493 120.400 0.133 0.000 2.117 109 D HA -0.070 4.571 4.640 0.000 0.000 0.197 109 D C 2.228 178.630 176.300 0.170 0.000 0.987 109 D CA 0.424 54.545 54.000 0.201 0.000 0.829 109 D CB -0.178 40.783 40.800 0.269 0.000 0.961 109 D HN 0.200 nan 8.370 nan 0.000 0.460 110 L N -0.169 121.104 121.223 0.084 0.000 2.109 110 L HA -0.097 4.243 4.340 0.000 0.000 0.207 110 L C 2.221 179.093 176.870 0.004 0.000 1.086 110 L CA 0.260 55.121 54.840 0.035 0.000 0.760 110 L CB -0.158 41.875 42.059 -0.042 0.000 0.910 110 L HN 0.088 nan 8.230 nan 0.000 0.437 111 L N -0.873 120.340 121.223 -0.016 0.000 2.005 111 L HA -0.163 4.178 4.340 0.000 0.000 0.207 111 L C 2.188 178.997 176.870 -0.103 0.000 1.072 111 L CA 1.984 56.764 54.840 -0.099 0.000 0.744 111 L CB -0.473 41.469 42.059 -0.195 0.000 0.895 111 L HN 0.000 nan 8.230 nan 0.000 0.433 112 F N -0.305 119.709 119.950 0.108 0.000 2.187 112 F HA -0.027 4.500 4.527 0.000 0.000 0.295 112 F C 2.236 178.091 175.800 0.091 0.000 1.091 112 F CA 1.356 59.425 58.000 0.114 0.000 1.308 112 F CB -0.314 38.739 39.000 0.089 0.000 1.030 112 F HN 0.201 nan 8.300 nan 0.000 0.487 113 N N -1.130 117.723 118.700 0.254 0.000 2.220 113 N HA 0.132 4.872 4.740 0.000 0.000 0.195 113 N C 1.441 177.028 175.510 0.128 0.000 1.123 113 N CA 0.894 54.038 53.050 0.157 0.000 0.874 113 N CB 1.021 39.588 38.487 0.134 0.000 0.995 113 N HN 0.324 nan 8.380 nan 0.000 0.498 114 G N 1.250 110.131 108.800 0.135 0.000 2.162 114 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 114 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 114 G C -0.216 174.758 174.900 0.123 0.000 0.976 114 G CA 0.550 45.718 45.100 0.113 0.000 0.655 114 G HN 0.301 nan 8.290 nan 0.000 0.533 115 V N -0.859 119.160 119.914 0.175 0.000 3.147 115 V HA 0.885 5.005 4.120 0.000 0.000 0.299 115 V C -0.781 175.519 176.094 0.344 0.000 1.302 115 V CA 0.160 62.614 62.300 0.257 0.000 1.015 115 V CB 2.144 34.153 31.823 0.311 0.000 1.086 115 V HN 1.911 nan 8.190 nan 0.000 0.437 116 A N 2.875 125.922 122.820 0.377 0.000 2.574 116 A HA 0.807 5.127 4.320 0.000 0.000 0.297 116 A C -1.406 176.295 177.584 0.196 0.000 1.062 116 A CA -0.248 52.020 52.037 0.385 0.000 0.686 116 A CB 1.710 20.850 19.000 0.234 0.000 1.285 116 A HN 1.345 nan 8.150 nan 0.000 0.403 117 C N 2.457 121.766 119.300 0.015 0.000 2.408 117 C HA 0.842 5.302 4.460 0.000 0.000 0.321 117 C C -1.354 173.667 174.990 0.051 0.000 1.245 117 C CA -0.588 58.208 59.018 -0.370 0.000 1.523 117 C CB -0.004 26.939 27.740 -1.329 0.000 2.178 117 C HN 0.698 nan 8.230 nan 0.000 0.488 118 W N 3.522 124.758 121.300 -0.107 0.000 2.438 118 W HA 0.613 5.273 4.660 0.000 0.000 0.324 118 W C 0.176 176.592 176.519 -0.173 0.000 1.119 118 W CA -1.041 56.255 57.345 -0.082 0.000 1.221 118 W CB 0.933 30.407 29.460 0.023 0.000 1.253 118 W HN 0.907 nan 8.180 nan 0.000 0.555 119 A N 3.989 126.858 122.820 0.082 0.000 2.252 119 A HA 0.630 4.950 4.320 0.000 0.000 0.309 119 A C -0.943 176.652 177.584 0.020 0.000 1.285 119 A CA -0.518 51.524 52.037 0.008 0.000 0.900 119 A CB 0.069 19.062 19.000 -0.013 0.000 1.157 119 A HN 0.449 nan 8.150 nan 0.000 0.536 120 L N 2.122 123.349 121.223 0.006 0.000 2.326 120 L HA 0.377 4.717 4.340 0.000 0.000 0.278 120 L C 0.114 176.989 176.870 0.008 0.000 1.092 120 L CA 0.085 54.929 54.840 0.007 0.000 0.810 120 L CB 1.273 43.321 42.059 -0.018 0.000 1.153 120 L HN 0.745 nan 8.230 nan 0.000 0.439 121 D N 3.074 123.488 120.400 0.023 0.000 2.472 121 D HA 0.253 4.893 4.640 0.000 0.000 0.234 121 D C -0.520 175.805 176.300 0.042 0.000 1.088 121 D CA -0.524 53.492 54.000 0.027 0.000 0.882 121 D CB 0.416 41.233 40.800 0.028 0.000 1.037 121 D HN 0.331 nan 8.370 nan 0.000 0.520 122 R N 2.510 123.029 120.500 0.032 0.000 2.202 122 R HA 0.489 4.829 4.340 0.000 0.000 0.334 122 R C 0.559 176.879 176.300 0.033 0.000 1.036 122 R CA -0.052 56.072 56.100 0.040 0.000 0.878 122 R CB 1.084 31.401 30.300 0.028 0.000 1.067 122 R HN 0.527 nan 8.270 nan 0.000 0.457 123 D N 3.394 123.818 120.400 0.039 0.000 2.844 123 D HA -0.012 4.628 4.640 0.000 0.000 0.271 123 D C 0.260 176.577 176.300 0.029 0.000 1.386 123 D CA -0.316 53.701 54.000 0.029 0.000 1.053 123 D CB -0.341 40.476 40.800 0.028 0.000 1.107 123 D HN 0.629 nan 8.370 nan 0.000 0.395 124 E N 1.335 121.555 120.200 0.033 0.000 3.131 124 E HA 0.084 4.434 4.350 0.000 0.000 0.258 124 E C -0.352 176.264 176.600 0.027 0.000 0.901 124 E CA 0.114 56.532 56.400 0.029 0.000 0.964 124 E CB 0.188 29.909 29.700 0.035 0.000 0.903 124 E HN 0.378 nan 8.360 nan 0.000 0.537 125 S N 2.591 118.303 115.700 0.020 0.000 2.507 125 S HA 0.254 4.724 4.470 0.000 0.000 0.299 125 S C 1.001 175.611 174.600 0.018 0.000 1.214 125 S CA 0.216 58.426 58.200 0.017 0.000 1.137 125 S CB 0.769 63.976 63.200 0.012 0.000 1.009 125 S HN 0.843 nan 8.310 nan 0.000 0.512 126 G N 3.160 111.972 108.800 0.019 0.000 3.626 126 G HA2 -0.253 3.708 3.960 0.000 0.000 0.241 126 G HA3 -0.253 3.708 3.960 0.000 0.000 0.241 126 G C 0.358 175.280 174.900 0.037 0.000 1.824 126 G CA -0.158 44.956 45.100 0.024 0.000 1.511 126 G HN 1.113 nan 8.290 nan 0.000 0.600 127 T N -0.447 114.137 114.554 0.050 0.000 2.899 127 T HA 0.439 4.789 4.350 0.000 0.000 0.295 127 T C 0.626 175.385 174.700 0.099 0.000 1.033 127 T CA 0.557 62.705 62.100 0.080 0.000 1.084 127 T CB 1.299 70.217 68.868 0.084 0.000 0.979 127 T HN 1.613 nan 8.240 nan 0.000 0.532 128 C N 5.483 124.877 119.300 0.156 0.000 2.373 128 C HA 0.576 5.036 4.460 0.000 0.000 0.354 128 C C 1.420 176.566 174.990 0.261 0.000 1.249 128 C CA -0.826 58.302 59.018 0.185 0.000 1.784 128 C CB -2.256 25.594 27.740 0.183 0.000 2.408 128 C HN 0.908 nan 8.230 nan 0.000 0.542 129 I N 4.157 124.832 120.570 0.176 0.000 4.057 129 I HA 0.529 4.699 4.170 0.000 0.000 0.334 129 I C 0.836 177.045 176.117 0.155 0.000 1.308 129 I CA 0.221 61.610 61.300 0.150 0.000 1.125 129 I CB -0.130 37.919 38.000 0.082 0.000 1.034 129 I HN 0.692 nan 8.210 nan 0.000 0.401 130 G N 0.810 109.706 108.800 0.160 0.000 2.703 130 G HA2 0.788 4.748 3.960 0.000 0.000 0.294 130 G HA3 0.788 4.748 3.960 0.000 0.000 0.294 130 G C -1.955 172.992 174.900 0.078 0.000 1.451 130 G CA -0.261 44.914 45.100 0.124 0.000 0.869 130 G HN 0.334 nan 8.290 nan 0.000 0.516 131 A N 0.513 123.334 122.820 0.001 0.000 2.486 131 A HA 0.838 5.158 4.320 0.000 0.000 0.300 131 A C -0.614 176.813 177.584 -0.262 0.000 1.048 131 A CA -0.636 51.343 52.037 -0.097 0.000 0.696 131 A CB 1.230 20.204 19.000 -0.043 0.000 1.278 131 A HN 1.825 nan 8.150 nan 0.000 0.405 132 I N -0.422 120.031 120.570 -0.195 0.000 2.569 132 I HA 0.533 4.703 4.170 0.000 0.000 0.296 132 I C 0.054 176.055 176.117 -0.194 0.000 1.028 132 I CA -0.688 60.492 61.300 -0.200 0.000 1.082 132 I CB 1.762 39.724 38.000 -0.064 0.000 1.264 132 I HN 0.829 nan 8.210 nan 0.000 0.429 133 H N 6.434 125.344 119.070 -0.266 0.000 2.732 133 H HA 0.472 5.029 4.556 0.000 0.000 0.351 133 H C -1.084 174.278 175.328 0.057 0.000 1.090 133 H CA 0.081 56.093 56.048 -0.060 0.000 1.431 133 H CB 1.338 31.063 29.762 -0.062 0.000 1.447 133 H HN 0.778 nan 8.280 nan 0.000 0.582 134 I N 2.776 122.962 120.570 -0.641 0.000 2.608 134 I HA 0.492 4.662 4.170 0.000 0.000 0.295 134 I C -2.984 172.962 176.117 -0.284 0.000 1.049 134 I CA -2.743 58.384 61.300 -0.287 0.000 1.063 134 I CB 2.357 40.318 38.000 -0.066 0.000 1.248 134 I HN 0.316 nan 8.210 nan 0.000 0.424 135 P HA 0.195 nan 4.420 nan 0.000 0.271 135 P C 0.410 177.841 177.300 0.219 0.000 1.233 135 P CA -0.227 62.981 63.100 0.179 0.000 0.789 135 P CB 0.755 32.543 31.700 0.147 0.000 0.951 136 L N 0.774 122.082 121.223 0.141 0.000 2.313 136 L HA -0.084 4.256 4.340 0.000 0.000 0.214 136 L C 1.497 178.184 176.870 -0.305 0.000 1.119 136 L CA 1.397 56.187 54.840 -0.084 0.000 0.809 136 L CB -0.768 41.258 42.059 -0.056 0.000 0.933 136 L HN 0.390 nan 8.230 nan 0.000 0.449 137 D N -3.176 117.157 120.400 -0.112 0.000 2.339 137 D HA -0.076 4.565 4.640 0.000 0.000 0.217 137 D C 1.542 177.804 176.300 -0.062 0.000 1.050 137 D CA 0.417 54.348 54.000 -0.114 0.000 0.856 137 D CB -0.129 40.640 40.800 -0.052 0.000 0.922 137 D HN -0.064 nan 8.370 nan 0.000 0.518 138 T N -0.248 114.307 114.554 0.001 0.000 3.044 138 T HA 0.133 4.483 4.350 0.000 0.000 0.250 138 T C -0.072 174.747 174.700 0.198 0.000 1.081 138 T CA -0.165 61.996 62.100 0.101 0.000 1.040 138 T CB 0.294 69.256 68.868 0.157 0.000 0.962 138 T HN 0.409 nan 8.240 nan 0.000 0.506 139 W N 0.764 122.064 121.300 0.001 0.000 3.029 139 W HA 0.724 5.384 4.660 0.000 0.000 0.339 139 W C -1.538 174.984 176.519 0.005 0.000 1.198 139 W CA -1.050 56.295 57.345 0.001 0.000 1.148 139 W CB 0.875 30.334 29.460 -0.002 0.000 1.451 139 W HN -0.178 nan 8.180 nan 0.000 0.564 140 Q N 1.298 121.192 119.800 0.157 0.000 2.575 140 Q HA 0.490 4.830 4.340 0.000 0.000 0.290 140 Q C -1.188 174.934 176.000 0.204 0.000 0.963 140 Q CA -1.049 54.735 55.803 -0.032 0.000 0.783 140 Q CB 3.141 31.831 28.738 -0.079 0.000 1.467 140 Q HN 0.501 nan 8.270 nan 0.000 0.402 141 I N 1.874 122.526 120.570 0.138 0.000 2.330 141 I HA 0.271 4.442 4.170 0.000 0.000 0.286 141 I C 0.983 177.138 176.117 0.063 0.000 1.025 141 I CA -0.076 61.305 61.300 0.136 0.000 1.197 141 I CB 0.995 39.087 38.000 0.152 0.000 1.358 141 I HN 0.876 nan 8.210 nan 0.000 0.467 142 E N 4.404 124.636 120.200 0.053 0.000 3.976 142 E HA 0.124 4.474 4.350 0.000 0.000 0.377 142 E C 1.535 178.152 176.600 0.028 0.000 1.526 142 E CA 0.812 57.230 56.400 0.031 0.000 2.100 142 E CB -0.195 29.521 29.700 0.027 0.000 1.275 142 E HN 0.725 nan 8.360 nan 0.000 0.764 143 E N 0.203 120.414 120.200 0.019 0.000 2.026 143 E HA -0.286 4.064 4.350 0.000 0.000 0.206 143 E C 1.725 178.337 176.600 0.019 0.000 1.028 143 E CA 2.472 58.882 56.400 0.016 0.000 0.845 143 E CB -0.535 29.172 29.700 0.011 0.000 0.772 143 E HN 0.683 nan 8.360 nan 0.000 0.462 144 N N -0.542 118.169 118.700 0.018 0.000 2.297 144 N HA 0.012 4.752 4.740 0.000 0.000 0.208 144 N C 0.127 175.649 175.510 0.020 0.000 1.176 144 N CA 0.910 53.970 53.050 0.017 0.000 0.882 144 N CB 0.529 39.021 38.487 0.008 0.000 1.134 144 N HN 0.364 nan 8.380 nan 0.000 0.489 145 T N 0.953 115.521 114.554 0.023 0.000 2.860 145 T HA 0.359 4.709 4.350 0.000 0.000 0.299 145 T C 0.059 174.786 174.700 0.045 0.000 1.045 145 T CA -0.174 61.941 62.100 0.025 0.000 1.071 145 T CB 1.927 70.808 68.868 0.022 0.000 0.985 145 T HN -0.098 nan 8.240 nan 0.000 0.537 146 V N 2.795 122.736 119.914 0.045 0.000 2.628 146 V HA 0.560 4.680 4.120 0.000 0.000 0.306 146 V C -0.105 176.036 176.094 0.080 0.000 1.045 146 V CA -0.993 61.355 62.300 0.081 0.000 0.905 146 V CB 1.643 33.495 31.823 0.049 0.000 0.997 146 V HN 0.791 nan 8.190 nan 0.000 0.436 147 R N 3.212 123.786 120.500 0.123 0.000 2.532 147 R HA 0.773 5.113 4.340 0.000 0.000 0.297 147 R C -1.777 174.608 176.300 0.142 0.000 0.984 147 R CA -0.742 55.416 56.100 0.098 0.000 0.884 147 R CB 2.081 32.425 30.300 0.072 0.000 1.182 147 R HN 0.405 nan 8.270 nan 0.000 0.442 148 V N 3.411 123.390 119.914 0.109 0.000 2.384 148 V HA 0.205 4.325 4.120 0.000 0.000 0.287 148 V C 0.334 176.478 176.094 0.083 0.000 1.020 148 V CA -0.874 61.501 62.300 0.125 0.000 0.850 148 V CB 1.233 33.109 31.823 0.089 0.000 0.987 148 V HN 0.917 nan 8.190 nan 0.000 0.436 149 N N 3.935 122.685 118.700 0.083 0.000 2.741 149 N HA -0.227 4.513 4.740 0.000 0.000 0.250 149 N C 1.195 176.729 175.510 0.040 0.000 1.115 149 N CA 1.421 54.503 53.050 0.054 0.000 0.724 149 N CB -1.137 37.377 38.487 0.046 0.000 1.090 149 N HN 1.500 nan 8.380 nan 0.000 0.558 150 G N -1.978 106.848 108.800 0.043 0.000 2.253 150 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 150 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 150 G C 0.189 175.108 174.900 0.031 0.000 0.998 150 G CA 1.428 46.547 45.100 0.032 0.000 0.621 150 G HN 1.029 nan 8.290 nan 0.000 0.524 151 K N 0.389 120.810 120.400 0.034 0.000 2.276 151 K HA 0.906 5.226 4.320 0.000 0.000 0.285 151 K C 0.562 177.182 176.600 0.032 0.000 1.062 151 K CA 0.741 57.045 56.287 0.028 0.000 0.918 151 K CB 0.814 33.328 32.500 0.024 0.000 1.055 151 K HN 1.987 nan 8.250 nan 0.000 0.477 152 A N 1.790 124.626 122.820 0.027 0.000 2.498 152 A HA 0.513 4.833 4.320 0.000 0.000 0.239 152 A C 0.195 177.791 177.584 0.020 0.000 1.068 152 A CA -0.031 52.022 52.037 0.027 0.000 0.766 152 A CB 0.088 19.100 19.000 0.020 0.000 1.003 152 A HN 0.939 nan 8.150 nan 0.000 0.497 153 V N 1.892 121.817 119.914 0.018 0.000 2.960 153 V HA 0.325 4.445 4.120 0.000 0.000 0.315 153 V C -0.126 175.966 176.094 -0.004 0.000 1.087 153 V CA -0.962 61.343 62.300 0.007 0.000 0.982 153 V CB 1.918 33.744 31.823 0.005 0.000 1.039 153 V HN 0.944 nan 8.190 nan 0.000 0.437 154 D N 2.729 123.123 120.400 -0.010 0.000 2.390 154 D HA 0.277 4.917 4.640 0.000 0.000 0.249 154 D C -2.207 174.075 176.300 -0.030 0.000 1.144 154 D CA -1.240 52.750 54.000 -0.016 0.000 0.880 154 D CB 1.435 42.226 40.800 -0.014 0.000 1.182 154 D HN 0.224 nan 8.370 nan 0.000 0.451 158 V N 0.728 120.582 119.914 -0.101 0.000 2.971 158 V HA 0.445 4.565 4.120 0.000 0.000 0.309 158 V C -1.478 174.486 176.094 -0.217 0.000 1.130 158 V CA -0.784 61.425 62.300 -0.152 0.000 0.964 158 V CB 2.293 34.013 31.823 -0.172 0.000 1.029 158 V HN 0.288 nan 8.190 nan 0.000 0.427 159 C N 6.868 126.002 119.300 -0.277 0.000 2.344 159 C HA 0.674 5.134 4.460 0.000 0.000 0.326 159 C C -0.538 174.074 174.990 -0.630 0.000 1.201 159 C CA -0.533 58.205 59.018 -0.466 0.000 1.410 159 C CB -0.686 26.742 27.740 -0.520 0.000 2.070 159 C HN 0.750 nan 8.230 nan 0.000 0.445 160 I N 5.663 125.859 120.570 -0.623 0.000 2.392 160 I HA 0.475 4.645 4.170 0.000 0.000 0.295 160 I C -0.542 175.221 176.117 -0.589 0.000 0.985 160 I CA -0.216 60.757 61.300 -0.545 0.000 1.221 160 I CB 1.317 39.078 38.000 -0.397 0.000 1.366 160 I HN 0.484 nan 8.210 nan 0.000 0.467 161 F N 4.605 124.397 119.950 -0.264 0.000 2.450 161 F HA 0.542 5.069 4.527 0.000 0.000 0.332 161 F C 0.063 175.814 175.800 -0.081 0.000 1.093 161 F CA -0.741 57.139 58.000 -0.199 0.000 1.003 161 F CB 1.789 40.653 39.000 -0.227 0.000 1.151 161 F HN -0.008 nan 8.300 nan 0.000 0.474 162 V N 1.920 121.903 119.914 0.114 0.000 2.581 162 V HA 0.719 4.839 4.120 0.000 0.000 0.303 162 V C 0.403 176.537 176.094 0.067 0.000 1.041 162 V CA -0.628 61.722 62.300 0.085 0.000 0.907 162 V CB 1.470 33.317 31.823 0.041 0.000 0.994 162 V HN 0.928 nan 8.190 nan 0.000 0.442 163 G N 2.205 111.027 108.800 0.037 0.000 2.574 163 G HA2 0.448 4.409 3.960 0.000 0.000 0.248 163 G HA3 0.448 4.409 3.960 0.000 0.000 0.248 163 G C 0.680 175.534 174.900 -0.076 0.000 1.422 163 G CA -0.162 44.916 45.100 -0.037 0.000 1.051 163 G HN 0.893 nan 8.290 nan 0.000 0.560 164 I N -1.996 118.454 120.570 -0.200 0.000 3.883 164 I HA 0.379 4.549 4.170 0.000 0.000 0.326 164 I C 0.331 176.362 176.117 -0.144 0.000 1.283 164 I CA -0.065 61.129 61.300 -0.176 0.000 1.161 164 I CB -0.478 37.405 38.000 -0.195 0.000 1.012 164 I HN 0.554 nan 8.210 nan 0.000 0.421 165 H N -1.932 117.176 119.070 0.063 0.000 2.865 165 H HA 0.445 5.001 4.556 0.000 0.000 0.265 165 H C 0.656 176.058 175.328 0.124 0.000 1.477 165 H CA -0.573 55.547 56.048 0.120 0.000 1.157 165 H CB 0.103 29.959 29.762 0.157 0.000 1.858 165 H HN -0.233 nan 8.280 nan 0.000 0.594 166 G N -1.052 108.042 108.800 0.491 0.000 2.598 166 G HA2 0.427 4.388 3.960 0.000 0.000 0.215 166 G HA3 0.427 4.388 3.960 0.000 0.000 0.215 166 G C 0.688 175.639 174.900 0.085 0.000 1.131 166 G CA 0.589 45.780 45.100 0.152 0.000 0.785 166 G HN 1.451 nan 8.290 nan 0.000 0.539 167 G N -1.355 107.646 108.800 0.334 0.000 2.674 167 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 167 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 167 G C 0.502 175.366 174.900 -0.059 0.000 1.195 167 G CA -0.344 44.877 45.100 0.202 0.000 0.776 167 G HN 0.214 nan 8.290 nan 0.000 0.654 168 L N 0.909 122.145 121.223 0.022 0.000 2.083 168 L HA -0.040 4.300 4.340 0.000 0.000 0.209 168 L C 3.046 179.893 176.870 -0.037 0.000 1.083 168 L CA 1.309 56.110 54.840 -0.066 0.000 0.752 168 L CB -0.378 41.669 42.059 -0.020 0.000 0.899 168 L HN 0.614 nan 8.230 nan 0.000 0.433 169 L N -0.793 120.506 121.223 0.125 0.000 2.191 169 L HA -0.184 4.156 4.340 0.000 0.000 0.212 169 L C 2.443 179.291 176.870 -0.037 0.000 1.103 169 L CA 1.198 56.112 54.840 0.123 0.000 0.769 169 L CB -0.788 41.377 42.059 0.176 0.000 0.908 169 L HN 0.349 nan 8.230 nan 0.000 0.438 170 T N -2.517 111.944 114.554 -0.156 0.000 2.781 170 T HA -0.071 4.280 4.350 0.000 0.000 0.252 170 T C 1.809 176.348 174.700 -0.269 0.000 1.039 170 T CA 0.781 62.729 62.100 -0.254 0.000 1.147 170 T CB -0.198 68.417 68.868 -0.422 0.000 0.865 170 T HN 0.309 nan 8.240 nan 0.000 0.423 171 H N 1.219 120.184 119.070 -0.174 0.000 2.436 171 H HA 0.367 4.923 4.556 0.000 0.000 0.294 171 H C 1.977 177.139 175.328 -0.277 0.000 1.048 171 H CA 0.997 56.912 56.048 -0.221 0.000 1.353 171 H CB -0.288 29.297 29.762 -0.295 0.000 1.414 171 H HN 0.378 nan 8.280 nan 0.000 0.536 172 A N 0.598 123.241 122.820 -0.295 0.000 2.460 172 A HA 0.128 4.449 4.320 0.000 0.000 0.258 172 A C 2.253 179.437 177.584 -0.666 0.000 1.300 172 A CA 0.547 52.216 52.037 -0.614 0.000 0.913 172 A CB -0.136 18.200 19.000 -1.107 0.000 1.031 172 A HN 0.293 nan 8.150 nan 0.000 0.512 173 S N 0.183 115.710 115.700 -0.289 0.000 2.356 173 S HA -0.216 4.254 4.470 0.000 0.000 0.223 173 S C 1.801 176.370 174.600 -0.051 0.000 1.032 173 S CA 1.808 59.947 58.200 -0.101 0.000 1.005 173 S CB -0.296 62.887 63.200 -0.028 0.000 0.867 173 S HN 0.658 nan 8.310 nan 0.000 0.449 174 E N -0.307 119.851 120.200 -0.069 0.000 2.058 174 E HA -0.139 4.211 4.350 0.000 0.000 0.194 174 E C 2.131 178.724 176.600 -0.012 0.000 0.997 174 E CA 1.877 58.259 56.400 -0.030 0.000 0.801 174 E CB -0.264 29.414 29.700 -0.037 0.000 0.746 174 E HN 0.756 nan 8.360 nan 0.000 0.450 175 T N 0.369 114.881 114.554 -0.069 0.000 2.812 175 T HA -0.100 4.250 4.350 0.000 0.000 0.264 175 T C 1.618 176.409 174.700 0.152 0.000 1.042 175 T CA 0.751 62.850 62.100 -0.003 0.000 1.140 175 T CB -0.345 68.490 68.868 -0.055 0.000 0.870 175 T HN 0.053 nan 8.240 nan 0.000 0.445 176 F N 2.333 122.300 119.950 0.029 0.000 2.134 176 F HA -0.062 4.465 4.527 0.000 0.000 0.299 176 F C 2.834 178.652 175.800 0.030 0.000 1.097 176 F CA 0.456 58.479 58.000 0.037 0.000 1.264 176 F CB -1.882 37.151 39.000 0.054 0.000 1.001 176 F HN 0.142 nan 8.300 nan 0.000 0.479 177 T N -0.286 114.396 114.554 0.214 0.000 2.720 177 T HA -0.184 4.166 4.350 0.000 0.000 0.268 177 T C 1.484 176.238 174.700 0.091 0.000 1.037 177 T CA 1.761 63.935 62.100 0.122 0.000 1.144 177 T CB -0.359 68.556 68.868 0.078 0.000 0.864 177 T HN 0.103 nan 8.240 nan 0.000 0.444 178 D N 1.120 121.571 120.400 0.084 0.000 2.144 178 D HA 0.022 4.662 4.640 0.000 0.000 0.199 178 D C 2.274 178.615 176.300 0.068 0.000 0.984 178 D CA 1.124 55.162 54.000 0.063 0.000 0.834 178 D CB -0.423 40.406 40.800 0.048 0.000 0.955 178 D HN 0.412 nan 8.370 nan 0.000 0.465 179 A N 0.509 123.387 122.820 0.097 0.000 1.929 179 A HA -0.130 4.190 4.320 0.000 0.000 0.216 179 A C 2.169 179.788 177.584 0.058 0.000 1.176 179 A CA 0.981 53.068 52.037 0.083 0.000 0.628 179 A CB -0.263 18.804 19.000 0.113 0.000 0.816 179 A HN 0.027 nan 8.150 nan 0.000 0.444 180 R N -0.086 120.451 120.500 0.062 0.000 2.062 180 R HA -0.102 4.238 4.340 0.000 0.000 0.229 180 R C 1.495 177.816 176.300 0.034 0.000 1.128 180 R CA 1.545 57.669 56.100 0.039 0.000 0.960 180 R CB -0.444 29.881 30.300 0.041 0.000 0.855 180 R HN 0.470 nan 8.270 nan 0.000 0.432 181 N N 1.225 119.949 118.700 0.040 0.000 2.223 181 N HA -0.163 4.578 4.740 0.000 0.000 0.185 181 N C 1.767 177.293 175.510 0.027 0.000 1.016 181 N CA 0.695 53.763 53.050 0.031 0.000 0.863 181 N CB -0.223 38.283 38.487 0.032 0.000 0.983 181 N HN 0.204 nan 8.380 nan 0.000 0.429 182 L N 0.243 121.484 121.223 0.029 0.000 2.056 182 L HA -0.085 4.255 4.340 0.000 0.000 0.207 182 L C 1.879 178.762 176.870 0.021 0.000 1.078 182 L CA 0.791 55.646 54.840 0.025 0.000 0.749 182 L CB -0.034 42.042 42.059 0.028 0.000 0.901 182 L HN -0.085 nan 8.230 nan 0.000 0.433 183 V N -0.523 119.403 119.914 0.021 0.000 2.515 183 V HA -0.241 3.879 4.120 0.000 0.000 0.250 183 V C 2.549 178.652 176.094 0.015 0.000 1.058 183 V CA 1.661 63.971 62.300 0.016 0.000 1.064 183 V CB -0.664 31.168 31.823 0.015 0.000 0.675 183 V HN 0.407 nan 8.190 nan 0.000 0.461 184 R N -0.056 120.453 120.500 0.016 0.000 2.090 184 R HA -0.010 4.330 4.340 0.000 0.000 0.228 184 R C 2.461 178.770 176.300 0.015 0.000 1.110 184 R CA 1.255 57.364 56.100 0.015 0.000 0.973 184 R CB -0.499 29.810 30.300 0.016 0.000 0.869 184 R HN 0.524 nan 8.270 nan 0.000 0.440 185 A N 1.236 124.066 122.820 0.017 0.000 1.883 185 A HA -0.168 4.152 4.320 0.000 0.000 0.217 185 A C 2.355 179.948 177.584 0.014 0.000 1.186 185 A CA 1.840 53.886 52.037 0.016 0.000 0.624 185 A CB -0.819 18.191 19.000 0.017 0.000 0.822 185 A HN 0.399 nan 8.150 nan 0.000 0.444 186 A N -0.380 122.448 122.820 0.014 0.000 1.940 186 A HA 0.136 4.456 4.320 0.000 0.000 0.219 186 A C 2.454 180.045 177.584 0.011 0.000 1.176 186 A CA 2.182 54.227 52.037 0.012 0.000 0.631 186 A CB -0.883 18.124 19.000 0.012 0.000 0.814 186 A HN 1.070 nan 8.150 nan 0.000 0.446 187 A N -0.593 122.233 122.820 0.011 0.000 1.897 187 A HA 0.115 4.435 4.320 0.000 0.000 0.215 187 A C 2.466 180.057 177.584 0.011 0.000 1.181 187 A CA 2.203 54.246 52.037 0.010 0.000 0.620 187 A CB -0.856 18.149 19.000 0.010 0.000 0.821 187 A HN 0.690 nan 8.150 nan 0.000 0.443 188 R N -0.339 120.169 120.500 0.012 0.000 2.083 188 R HA -0.038 4.302 4.340 0.000 0.000 0.237 188 R C 2.313 178.621 176.300 0.013 0.000 1.137 188 R CA 2.141 58.249 56.100 0.013 0.000 0.951 188 R CB -1.926 28.383 30.300 0.015 0.000 0.851 188 R HN 1.153 nan 8.270 nan 0.000 0.434 189 V N -1.619 118.302 119.914 0.012 0.000 3.649 189 V HA 0.495 4.615 4.120 0.000 0.000 0.275 189 V C 2.205 178.305 176.094 0.009 0.000 1.281 189 V CA 0.921 63.228 62.300 0.011 0.000 1.143 189 V CB -0.214 31.616 31.823 0.012 0.000 0.892 189 V HN 0.584 nan 8.190 nan 0.000 0.441 190 A N 0.508 123.334 122.820 0.009 0.000 1.933 190 A HA -0.164 4.156 4.320 0.000 0.000 0.218 190 A C 2.140 179.728 177.584 0.007 0.000 1.175 190 A CA 2.117 54.159 52.037 0.008 0.000 0.628 190 A CB -0.284 18.720 19.000 0.007 0.000 0.814 190 A HN 0.701 nan 8.150 nan 0.000 0.444 191 Q N -1.368 118.437 119.800 0.008 0.000 2.316 191 Q HA 0.155 4.495 4.340 0.000 0.000 0.235 191 Q C -0.383 175.622 176.000 0.009 0.000 0.863 191 Q CA 0.030 55.837 55.803 0.008 0.000 0.939 191 Q CB 0.478 29.221 28.738 0.009 0.000 1.108 191 Q HN 0.566 nan 8.270 nan 0.000 0.522 192 N N 1.446 120.152 118.700 0.010 0.000 2.813 192 N HA 0.165 4.905 4.740 0.000 0.000 0.282 192 N C -2.386 173.130 175.510 0.010 0.000 1.748 192 N CA -0.918 52.139 53.050 0.011 0.000 0.860 192 N CB 1.424 39.920 38.487 0.016 0.000 1.204 192 N HN 0.034 nan 8.380 nan 0.000 0.490 193 P HA -0.047 nan 4.420 nan 0.000 0.222 193 P C 0.155 177.460 177.300 0.008 0.000 1.147 193 P CA 0.786 63.890 63.100 0.006 0.000 0.790 193 P CB 0.351 32.052 31.700 0.002 0.000 0.780 194 A N -0.307 122.517 122.820 0.005 0.000 2.276 194 A HA 0.586 4.906 4.320 0.000 0.000 0.300 194 A C 1.425 179.021 177.584 0.020 0.000 1.235 194 A CA 0.031 52.073 52.037 0.009 0.000 0.867 194 A CB 0.559 19.553 19.000 -0.009 0.000 1.137 194 A HN 0.108 nan 8.150 nan 0.000 0.527 195 A N 2.605 125.443 122.820 0.029 0.000 1.970 195 A HA 0.275 4.595 4.320 0.000 0.000 0.216 195 A C 0.729 178.336 177.584 0.039 0.000 1.170 195 A CA 0.977 53.032 52.037 0.031 0.000 0.645 195 A CB -0.212 18.806 19.000 0.030 0.000 0.816 195 A HN 0.998 nan 8.150 nan 0.000 0.447 196 L N 0.615 121.873 121.223 0.058 0.000 2.341 196 L HA 0.559 4.899 4.340 0.000 0.000 0.278 196 L C -1.113 175.811 176.870 0.090 0.000 1.005 196 L CA -0.424 54.463 54.840 0.078 0.000 0.818 196 L CB 1.522 43.643 42.059 0.102 0.000 1.259 196 L HN 0.134 nan 8.230 nan 0.000 0.418 197 I N 4.244 124.853 120.570 0.066 0.000 2.433 197 I HA 0.416 4.586 4.170 0.000 0.000 0.292 197 I C -0.318 175.837 176.117 0.063 0.000 1.001 197 I CA -0.420 60.900 61.300 0.034 0.000 1.119 197 I CB 1.841 39.829 38.000 -0.020 0.000 1.289 197 I HN 0.684 nan 8.210 nan 0.000 0.438 198 E N 7.184 127.446 120.200 0.104 0.000 2.171 198 E HA 0.542 4.892 4.350 0.000 0.000 0.271 198 E C -1.658 174.955 176.600 0.022 0.000 0.916 198 E CA -0.638 55.828 56.400 0.111 0.000 0.774 198 E CB 1.773 31.625 29.700 0.254 0.000 1.128 198 E HN 0.491 nan 8.360 nan 0.000 0.403 199 L N 4.559 125.775 121.223 -0.012 0.000 2.287 199 L HA 0.534 4.874 4.340 0.000 0.000 0.287 199 L C 0.002 176.881 176.870 0.016 0.000 1.022 199 L CA -0.700 54.109 54.840 -0.052 0.000 0.814 199 L CB 1.358 43.380 42.059 -0.063 0.000 1.217 199 L HN 0.411 nan 8.230 nan 0.000 0.420 200 R N 2.969 123.493 120.500 0.040 0.000 2.409 200 R HA 0.279 4.619 4.340 0.000 0.000 0.313 200 R C -0.707 175.620 176.300 0.044 0.000 0.953 200 R CA -0.410 55.728 56.100 0.065 0.000 0.849 200 R CB 1.418 31.806 30.300 0.147 0.000 1.171 200 R HN 0.592 nan 8.270 nan 0.000 0.458 201 Q N 2.349 122.167 119.800 0.031 0.000 2.288 201 Q HA 0.148 4.489 4.340 0.000 0.000 0.254 201 Q C -0.226 175.788 176.000 0.023 0.000 0.932 201 Q CA 0.214 56.032 55.803 0.025 0.000 0.902 201 Q CB 1.289 30.041 28.738 0.023 0.000 1.203 201 Q HN 0.892 nan 8.270 nan 0.000 0.415 202 T N -0.712 113.854 114.554 0.021 0.000 2.964 202 T HA 0.048 4.399 4.350 0.000 0.000 0.250 202 T C 0.715 175.424 174.700 0.014 0.000 0.982 202 T CA -0.129 61.982 62.100 0.018 0.000 0.959 202 T CB -0.068 68.812 68.868 0.021 0.000 1.141 202 T HN 0.664 nan 8.240 nan 0.000 0.494 203 N N 2.259 120.968 118.700 0.016 0.000 2.255 203 N HA 0.088 4.828 4.740 0.000 0.000 0.253 203 N C 0.130 175.649 175.510 0.015 0.000 1.313 203 N CA -0.289 52.770 53.050 0.016 0.000 0.912 203 N CB -0.020 38.479 38.487 0.020 0.000 1.145 203 N HN 0.050 nan 8.380 nan 0.000 0.511 204 N N -1.647 117.062 118.700 0.015 0.000 2.200 204 N HA 0.153 4.893 4.740 0.000 0.000 0.224 204 N C -0.551 174.967 175.510 0.014 0.000 1.179 204 N CA -0.282 52.776 53.050 0.013 0.000 0.877 204 N CB 0.475 38.968 38.487 0.010 0.000 1.072 204 N HN 0.723 nan 8.380 nan 0.000 0.519 205 A N 0.940 123.770 122.820 0.018 0.000 2.561 205 A HA 0.316 4.636 4.320 0.000 0.000 0.234 205 A C 0.734 178.328 177.584 0.018 0.000 1.055 205 A CA 0.283 52.332 52.037 0.019 0.000 0.756 205 A CB -0.080 18.935 19.000 0.024 0.000 0.986 205 A HN 0.390 nan 8.150 nan 0.000 0.505 206 Q N 1.728 121.538 119.800 0.016 0.000 2.296 206 Q HA 0.592 4.932 4.340 0.000 0.000 0.257 206 Q C -0.717 175.293 176.000 0.017 0.000 0.942 206 Q CA -0.323 55.489 55.803 0.015 0.000 0.939 206 Q CB 0.370 29.115 28.738 0.012 0.000 1.198 206 Q HN 0.773 nan 8.270 nan 0.000 0.429 207 L N 1.897 123.132 121.223 0.019 0.000 2.329 207 L HA 0.661 5.001 4.340 0.000 0.000 0.279 207 L C 0.896 177.777 176.870 0.019 0.000 1.014 207 L CA -1.113 53.740 54.840 0.022 0.000 0.814 207 L CB 2.197 44.273 42.059 0.027 0.000 1.257 207 L HN 0.775 nan 8.230 nan 0.000 0.424 208 S N 2.081 117.792 115.700 0.018 0.000 2.584 208 S HA 0.240 4.710 4.470 0.000 0.000 0.270 208 S C -1.678 172.932 174.600 0.018 0.000 1.346 208 S CA -0.769 57.441 58.200 0.016 0.000 1.018 208 S CB 0.847 64.056 63.200 0.015 0.000 0.899 208 S HN 0.463 nan 8.310 nan 0.000 0.542 209 P HA -0.158 nan 4.420 nan 0.000 0.217 209 P C 0.893 178.204 177.300 0.019 0.000 1.158 209 P CA 1.707 64.816 63.100 0.016 0.000 0.887 209 P CB -0.112 31.596 31.700 0.013 0.000 0.792 210 D N -1.400 119.011 120.400 0.018 0.000 2.117 210 D HA -0.140 4.500 4.640 0.000 0.000 0.198 210 D C 1.598 177.912 176.300 0.023 0.000 0.982 210 D CA 0.989 55.000 54.000 0.019 0.000 0.828 210 D CB -0.636 40.173 40.800 0.015 0.000 0.967 210 D HN 0.039 nan 8.370 nan 0.000 0.464 211 D N -0.416 119.999 120.400 0.024 0.000 2.116 211 D HA -0.161 4.479 4.640 0.000 0.000 0.193 211 D C 2.280 178.603 176.300 0.038 0.000 0.998 211 D CA 1.695 55.713 54.000 0.030 0.000 0.836 211 D CB -0.497 40.321 40.800 0.029 0.000 0.951 211 D HN 0.307 nan 8.370 nan 0.000 0.449 212 V N -0.511 119.425 119.914 0.036 0.000 2.453 212 V HA -0.131 3.989 4.120 0.000 0.000 0.247 212 V C 1.691 177.812 176.094 0.045 0.000 1.048 212 V CA 1.686 64.012 62.300 0.043 0.000 1.049 212 V CB -0.367 31.477 31.823 0.035 0.000 0.672 212 V HN -0.134 nan 8.190 nan 0.000 0.457 213 D N 0.703 121.124 120.400 0.036 0.000 2.123 213 D HA -0.175 4.466 4.640 0.000 0.000 0.196 213 D C 2.387 178.712 176.300 0.041 0.000 0.992 213 D CA 1.900 55.921 54.000 0.035 0.000 0.833 213 D CB -0.234 40.581 40.800 0.026 0.000 0.954 213 D HN 0.480 nan 8.370 nan 0.000 0.455 214 R N 0.072 120.596 120.500 0.039 0.000 2.081 214 R HA -0.038 4.302 4.340 0.000 0.000 0.235 214 R C 2.582 178.917 176.300 0.057 0.000 1.131 214 R CA 0.722 56.846 56.100 0.040 0.000 0.960 214 R CB -0.229 30.091 30.300 0.034 0.000 0.856 214 R HN 0.229 nan 8.270 nan 0.000 0.436 215 I N 0.396 121.010 120.570 0.074 0.000 2.179 215 I HA -0.307 3.863 4.170 0.000 0.000 0.242 215 I C 2.146 178.355 176.117 0.154 0.000 1.088 215 I CA 1.398 62.767 61.300 0.114 0.000 1.357 215 I CB -0.234 37.834 38.000 0.114 0.000 1.051 215 I HN 0.185 nan 8.210 nan 0.000 0.409 216 I N 0.712 121.353 120.570 0.120 0.000 2.208 216 I HA -0.349 3.821 4.170 0.000 0.000 0.245 216 I C 2.253 178.444 176.117 0.124 0.000 1.097 216 I CA 1.469 62.845 61.300 0.127 0.000 1.363 216 I CB -0.583 37.465 38.000 0.080 0.000 1.051 216 I HN 0.342 nan 8.210 nan 0.000 0.413 217 N N 0.915 119.663 118.700 0.080 0.000 2.166 217 N HA -0.131 4.609 4.740 0.000 0.000 0.186 217 N C 1.941 177.473 175.510 0.036 0.000 1.019 217 N CA 1.617 54.699 53.050 0.053 0.000 0.856 217 N CB -0.351 38.156 38.487 0.033 0.000 0.993 217 N HN 0.449 nan 8.380 nan 0.000 0.426 218 G N -0.009 108.803 108.800 0.019 0.000 2.418 218 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 218 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 218 G C 1.167 175.984 174.900 -0.138 0.000 1.158 218 G CA 0.532 45.592 45.100 -0.068 0.000 0.771 218 G HN 0.318 nan 8.290 nan 0.000 0.545 219 Y N 0.340 120.658 120.300 0.031 0.000 2.457 219 Y HA 0.043 4.593 4.550 0.000 0.000 0.292 219 Y C 2.853 178.765 175.900 0.019 0.000 1.125 219 Y CA 0.315 58.430 58.100 0.024 0.000 1.254 219 Y CB 0.132 38.604 38.460 0.019 0.000 1.012 219 Y HN 0.060 nan 8.280 nan 0.000 0.555 220 V N -0.819 119.176 119.914 0.135 0.000 2.379 220 V HA -0.264 3.857 4.120 0.000 0.000 0.245 220 V C 2.479 178.603 176.094 0.050 0.000 1.044 220 V CA 1.565 63.917 62.300 0.087 0.000 1.036 220 V CB -1.315 30.547 31.823 0.064 0.000 0.664 220 V HN 0.391 nan 8.190 nan 0.000 0.453 221 A N 0.360 123.193 122.820 0.022 0.000 1.877 221 A HA -0.121 4.199 4.320 0.000 0.000 0.216 221 A C 2.441 180.025 177.584 -0.001 0.000 1.186 221 A CA 2.166 54.204 52.037 0.002 0.000 0.620 221 A CB -0.879 18.110 19.000 -0.018 0.000 0.822 221 A HN 0.566 nan 8.150 nan 0.000 0.443 222 A N -0.503 122.307 122.820 -0.017 0.000 1.940 222 A HA -0.181 4.140 4.320 0.000 0.000 0.219 222 A C 2.246 179.853 177.584 0.038 0.000 1.176 222 A CA 1.792 53.823 52.037 -0.010 0.000 0.631 222 A CB -0.438 18.524 19.000 -0.063 0.000 0.814 222 A HN 0.534 nan 8.150 nan 0.000 0.446 223 R N -0.670 119.871 120.500 0.068 0.000 2.066 223 R HA -0.001 4.339 4.340 0.000 0.000 0.232 223 R C 1.892 178.215 176.300 0.038 0.000 1.131 223 R CA 1.290 57.427 56.100 0.062 0.000 0.955 223 R CB -0.207 30.136 30.300 0.072 0.000 0.851 223 R HN 0.404 nan 8.270 nan 0.000 0.432 224 R N -0.268 120.251 120.500 0.032 0.000 2.343 224 R HA 0.022 4.362 4.340 0.000 0.000 0.202 224 R C 0.698 177.007 176.300 0.015 0.000 1.023 224 R CA 0.730 56.843 56.100 0.022 0.000 1.084 224 R CB 0.279 30.591 30.300 0.020 0.000 0.956 224 R HN 0.552 nan 8.270 nan 0.000 0.478 225 G N -0.685 108.124 108.800 0.015 0.000 2.213 225 G HA2 -0.332 3.628 3.960 0.000 0.000 0.226 225 G HA3 -0.332 3.628 3.960 0.000 0.000 0.226 225 G C 0.437 175.338 174.900 0.003 0.000 0.992 225 G CA -0.022 45.084 45.100 0.010 0.000 0.632 225 G HN 0.616 nan 8.290 nan 0.000 0.511 226 R N 1.102 121.600 120.500 -0.002 0.000 2.585 226 R HA 0.502 4.842 4.340 0.000 0.000 0.275 226 R C 1.256 177.548 176.300 -0.014 0.000 1.018 226 R CA 0.947 57.041 56.100 -0.011 0.000 1.072 226 R CB -1.007 29.282 30.300 -0.019 0.000 0.953 226 R HN 1.225 nan 8.270 nan 0.000 0.419 227 N N 0.939 119.631 118.700 -0.013 0.000 2.708 227 N HA -0.296 4.444 4.740 0.000 0.000 0.249 227 N C 0.060 175.568 175.510 -0.004 0.000 1.097 227 N CA 1.174 54.217 53.050 -0.011 0.000 0.710 227 N CB -1.335 37.141 38.487 -0.018 0.000 1.032 227 N HN 1.947 nan 8.380 nan 0.000 0.551 228 S N -2.124 113.576 115.700 -0.001 0.000 3.581 228 S HA -0.200 4.270 4.470 0.000 0.000 0.354 228 S C 1.027 175.633 174.600 0.009 0.000 1.059 228 S CA 1.814 60.017 58.200 0.005 0.000 1.060 228 S CB -1.915 61.287 63.200 0.004 0.000 0.908 228 S HN 2.013 nan 8.310 nan 0.000 0.475 229 G N -1.760 107.046 108.800 0.010 0.000 2.182 229 G HA2 -0.106 3.854 3.960 0.000 0.000 0.248 229 G HA3 -0.106 3.854 3.960 0.000 0.000 0.248 229 G C -0.006 174.909 174.900 0.026 0.000 1.042 229 G CA -0.089 45.024 45.100 0.022 0.000 0.775 229 G HN 1.700 nan 8.290 nan 0.000 0.501 230 V N -0.045 119.876 119.914 0.011 0.000 2.435 230 V HA 0.883 5.004 4.120 0.000 0.000 0.290 230 V C 0.842 176.923 176.094 -0.022 0.000 1.030 230 V CA 0.135 62.445 62.300 0.016 0.000 0.881 230 V CB 1.692 33.526 31.823 0.018 0.000 0.983 230 V HN 0.943 nan 8.190 nan 0.000 0.445 231 G N 2.521 111.310 108.800 -0.019 0.000 2.574 231 G HA2 0.692 4.652 3.960 0.000 0.000 0.299 231 G HA3 0.692 4.652 3.960 0.000 0.000 0.299 231 G C -1.919 172.958 174.900 -0.037 0.000 1.298 231 G CA -0.565 44.409 45.100 -0.210 0.000 0.952 231 G HN 0.500 nan 8.290 nan 0.000 0.477 232 F N 1.539 121.350 119.950 -0.232 0.000 2.449 232 F HA 0.639 5.166 4.527 0.000 0.000 0.342 232 F C -0.030 175.807 175.800 0.060 0.000 1.127 232 F CA -0.712 57.261 58.000 -0.045 0.000 0.975 232 F CB 2.101 41.066 39.000 -0.059 0.000 1.146 232 F HN 0.306 nan 8.300 nan 0.000 0.444 233 S N 3.984 119.399 115.700 -0.473 0.000 2.422 233 S HA 0.152 4.623 4.470 0.000 0.000 0.308 233 S C 0.729 175.013 174.600 -0.527 0.000 1.097 233 S CA -0.367 57.704 58.200 -0.215 0.000 1.099 233 S CB 1.548 64.688 63.200 -0.101 0.000 0.976 233 S HN 0.799 nan 8.310 nan 0.000 0.471 234 S N 2.482 118.104 115.700 -0.131 0.000 2.395 234 S HA 0.036 4.507 4.470 0.000 0.000 0.225 234 S C 0.766 175.403 174.600 0.061 0.000 1.027 234 S CA 0.920 59.183 58.200 0.105 0.000 0.965 234 S CB 0.043 63.437 63.200 0.324 0.000 0.812 234 S HN 0.814 nan 8.310 nan 0.000 0.482 235 S N -1.339 114.372 115.700 0.017 0.000 2.441 235 S HA 0.498 4.968 4.470 0.000 0.000 0.187 235 S C 0.374 174.979 174.600 0.008 0.000 0.917 235 S CA 0.390 58.604 58.200 0.025 0.000 1.078 235 S CB 0.222 63.458 63.200 0.061 0.000 1.379 235 S HN 1.367 nan 8.310 nan 0.000 0.399 236 G N 2.288 111.079 108.800 -0.014 0.000 2.253 236 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 236 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 236 G C 0.085 174.977 174.900 -0.013 0.000 0.998 236 G CA 0.169 45.264 45.100 -0.008 0.000 0.621 236 G HN 1.161 nan 8.290 nan 0.000 0.524 237 L N 1.664 122.874 121.223 -0.021 0.000 2.461 237 L HA 0.568 4.909 4.340 0.000 0.000 0.272 237 L C 0.350 177.186 176.870 -0.056 0.000 1.197 237 L CA 0.427 55.255 54.840 -0.020 0.000 0.836 237 L CB 0.548 42.605 42.059 -0.005 0.000 1.105 237 L HN 0.360 nan 8.230 nan 0.000 0.477 238 E N 3.210 123.381 120.200 -0.049 0.000 2.248 238 E HA 0.421 4.771 4.350 0.000 0.000 0.267 238 E C -1.259 175.225 176.600 -0.193 0.000 0.877 238 E CA -0.926 55.397 56.400 -0.129 0.000 0.759 238 E CB 2.346 32.005 29.700 -0.069 0.000 1.182 238 E HN 0.467 nan 8.360 nan 0.000 0.418 239 V N 1.083 120.795 119.914 -0.336 0.000 2.607 239 V HA 0.482 4.602 4.120 0.000 0.000 0.289 239 V C -1.061 174.726 176.094 -0.511 0.000 1.053 239 V CA -0.108 61.973 62.300 -0.364 0.000 0.996 239 V CB 0.852 32.407 31.823 -0.446 0.000 0.995 239 V HN 0.711 nan 8.190 nan 0.000 0.476 240 H N 3.087 122.053 119.070 -0.173 0.000 2.759 240 H HA 0.493 5.049 4.556 0.000 0.000 0.354 240 H C -0.641 174.457 175.328 -0.384 0.000 1.074 240 H CA -0.412 55.488 56.048 -0.247 0.000 1.226 240 H CB 1.687 31.360 29.762 -0.148 0.000 1.648 240 H HN 0.922 nan 8.280 nan 0.000 0.529 241 E N 4.155 124.150 120.200 -0.341 0.000 2.191 241 E HA 0.388 4.738 4.350 0.000 0.000 0.278 241 E C -0.785 175.511 176.600 -0.508 0.000 0.972 241 E CA -0.794 55.426 56.400 -0.300 0.000 0.804 241 E CB 1.867 31.474 29.700 -0.154 0.000 1.110 241 E HN 0.563 nan 8.360 nan 0.000 0.394 242 H N 1.117 120.196 119.070 0.015 0.000 2.949 242 H HA 0.312 4.868 4.556 0.000 0.000 0.356 242 H C 0.068 175.399 175.328 0.005 0.000 1.212 242 H CA -0.479 55.575 56.048 0.010 0.000 1.136 242 H CB 1.347 31.112 29.762 0.005 0.000 1.869 242 H HN 0.623 nan 8.280 nan 0.000 0.556 246 K N 2.032 122.439 120.400 0.011 0.000 2.219 246 K HA 0.163 4.483 4.320 0.000 0.000 0.280 246 K C 0.988 177.593 176.600 0.009 0.000 1.104 246 K CA -0.088 56.205 56.287 0.009 0.000 0.925 246 K CB 1.114 33.620 32.500 0.009 0.000 1.261 246 K HN 0.903 nan 8.250 nan 0.000 0.445 247 E N 2.410 122.615 120.200 0.008 0.000 2.058 247 E HA -0.221 4.129 4.350 0.000 0.000 0.194 247 E C 0.699 177.303 176.600 0.007 0.000 0.997 247 E CA 1.259 57.664 56.400 0.007 0.000 0.801 247 E CB 0.345 30.048 29.700 0.006 0.000 0.746 247 E HN 0.379 nan 8.360 nan 0.000 0.450 248 N N 0.489 119.193 118.700 0.007 0.000 2.309 248 N HA -0.136 4.604 4.740 0.000 0.000 0.182 248 N C 1.725 177.240 175.510 0.007 0.000 1.018 248 N CA 0.476 53.530 53.050 0.006 0.000 0.876 248 N CB -0.194 38.296 38.487 0.005 0.000 0.972 248 N HN 0.155 nan 8.380 nan 0.000 0.434 249 L N 0.691 121.919 121.223 0.008 0.000 2.109 249 L HA 0.048 4.388 4.340 0.000 0.000 0.207 249 L C 1.970 178.846 176.870 0.010 0.000 1.086 249 L CA 0.972 55.817 54.840 0.009 0.000 0.760 249 L CB -0.286 41.778 42.059 0.009 0.000 0.910 249 L HN 0.089 nan 8.230 nan 0.000 0.437 250 L N -1.294 119.935 121.223 0.011 0.000 2.027 250 L HA -0.236 4.104 4.340 0.000 0.000 0.206 250 L C 2.435 179.312 176.870 0.012 0.000 1.074 250 L CA 1.397 56.244 54.840 0.012 0.000 0.745 250 L CB -0.458 41.608 42.059 0.012 0.000 0.898 250 L HN 0.221 nan 8.230 nan 0.000 0.433 251 I N -0.248 120.328 120.570 0.010 0.000 2.127 251 I HA -0.300 3.870 4.170 0.000 0.000 0.241 251 I C 2.594 178.717 176.117 0.010 0.000 1.075 251 I CA 1.346 62.651 61.300 0.010 0.000 1.334 251 I CB -0.093 37.912 38.000 0.008 0.000 1.040 251 I HN 0.210 nan 8.210 nan 0.000 0.405 252 E N 0.724 120.930 120.200 0.010 0.000 2.107 252 E HA -0.110 4.240 4.350 0.000 0.000 0.191 252 E C 2.139 178.747 176.600 0.012 0.000 0.982 252 E CA 1.234 57.640 56.400 0.010 0.000 0.809 252 E CB -0.466 29.239 29.700 0.008 0.000 0.756 252 E HN 0.433 nan 8.360 nan 0.000 0.459 253 G N 0.140 108.948 108.800 0.013 0.000 2.432 253 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 253 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 253 G C 1.692 176.604 174.900 0.020 0.000 1.135 253 G CA 0.710 45.820 45.100 0.016 0.000 0.767 253 G HN 0.180 nan 8.290 nan 0.000 0.550 254 R N 0.096 120.608 120.500 0.019 0.000 2.081 254 R HA -0.098 4.242 4.340 0.000 0.000 0.235 254 R C 2.409 178.722 176.300 0.023 0.000 1.131 254 R CA 1.562 57.675 56.100 0.021 0.000 0.960 254 R CB -0.252 30.059 30.300 0.018 0.000 0.856 254 R HN 0.392 nan 8.270 nan 0.000 0.436 255 N N 0.118 118.830 118.700 0.020 0.000 2.188 255 N HA -0.091 4.649 4.740 0.000 0.000 0.184 255 N C 1.456 176.980 175.510 0.023 0.000 1.018 255 N CA 1.541 54.603 53.050 0.020 0.000 0.858 255 N CB -0.118 38.379 38.487 0.016 0.000 0.989 255 N HN 0.286 nan 8.380 nan 0.000 0.426 256 A N 0.213 123.046 122.820 0.021 0.000 1.933 256 A HA 0.029 4.349 4.320 0.000 0.000 0.218 256 A C 2.301 179.902 177.584 0.029 0.000 1.175 256 A CA 1.865 53.914 52.037 0.021 0.000 0.628 256 A CB -1.090 17.920 19.000 0.016 0.000 0.814 256 A HN 0.424 nan 8.150 nan 0.000 0.444 257 A N -0.249 122.592 122.820 0.035 0.000 1.898 257 A HA 0.234 4.554 4.320 0.000 0.000 0.216 257 A C 2.482 180.102 177.584 0.059 0.000 1.181 257 A CA 1.822 53.888 52.037 0.049 0.000 0.620 257 A CB -0.928 18.103 19.000 0.052 0.000 0.819 257 A HN 1.016 nan 8.150 nan 0.000 0.442 258 A N -0.564 122.285 122.820 0.048 0.000 1.933 258 A HA 0.016 4.336 4.320 0.000 0.000 0.218 258 A C 2.198 179.814 177.584 0.054 0.000 1.175 258 A CA 1.755 53.823 52.037 0.051 0.000 0.628 258 A CB -0.796 18.228 19.000 0.040 0.000 0.814 258 A HN 0.361 nan 8.150 nan 0.000 0.444 259 V N 0.283 120.223 119.914 0.043 0.000 2.358 259 V HA -0.195 3.925 4.120 0.000 0.000 0.246 259 V C 2.140 178.257 176.094 0.038 0.000 1.047 259 V CA 2.198 64.520 62.300 0.037 0.000 1.035 259 V CB -0.727 31.111 31.823 0.025 0.000 0.658 259 V HN 0.457 nan 8.190 nan 0.000 0.452 260 D N -0.116 120.308 120.400 0.040 0.000 2.178 260 D HA -0.121 4.519 4.640 0.000 0.000 0.201 260 D C 2.093 178.430 176.300 0.062 0.000 0.980 260 D CA 1.000 55.021 54.000 0.036 0.000 0.842 260 D CB -0.094 40.725 40.800 0.032 0.000 0.948 260 D HN 0.277 nan 8.370 nan 0.000 0.472 261 V N 0.857 120.833 119.914 0.104 0.000 2.307 261 V HA -0.198 3.922 4.120 0.000 0.000 0.245 261 V C 2.490 178.656 176.094 0.121 0.000 1.045 261 V CA 1.639 64.041 62.300 0.171 0.000 1.024 261 V CB -0.718 31.214 31.823 0.182 0.000 0.651 261 V HN 0.185 nan 8.190 nan 0.000 0.449 262 A N -0.120 122.750 122.820 0.083 0.000 1.917 262 A HA -0.290 4.030 4.320 0.000 0.000 0.219 262 A C 2.355 179.962 177.584 0.040 0.000 1.182 262 A CA 2.203 54.277 52.037 0.062 0.000 0.633 262 A CB -0.545 18.490 19.000 0.059 0.000 0.819 262 A HN 0.505 nan 8.150 nan 0.000 0.448 263 R N -0.251 120.267 120.500 0.030 0.000 2.070 263 R HA 0.026 4.366 4.340 0.000 0.000 0.233 263 R C 1.549 177.851 176.300 0.004 0.000 1.137 263 R CA 0.787 56.891 56.100 0.007 0.000 0.945 263 R CB -0.588 29.711 30.300 -0.002 0.000 0.845 263 R HN 0.553 nan 8.270 nan 0.000 0.430 267 V N 1.154 121.048 119.914 -0.033 0.000 2.769 267 V HA 0.802 4.923 4.120 0.000 0.000 0.312 267 V C -2.389 173.675 176.094 -0.050 0.000 1.061 267 V CA -2.058 60.192 62.300 -0.083 0.000 0.931 267 V CB 2.095 33.886 31.823 -0.054 0.000 1.010 267 V HN 0.012 nan 8.190 nan 0.000 0.433 268 P HA 0.229 nan 4.420 nan 0.000 0.275 268 P C 0.407 177.790 177.300 0.138 0.000 1.227 268 P CA 0.033 63.144 63.100 0.018 0.000 0.781 268 P CB 1.619 33.336 31.700 0.027 0.000 0.906 269 A N 3.903 126.779 122.820 0.093 0.000 1.986 269 A HA -0.200 4.120 4.320 0.000 0.000 0.220 269 A C 2.208 179.863 177.584 0.118 0.000 1.171 269 A CA 2.286 54.377 52.037 0.091 0.000 0.640 269 A CB -1.502 17.530 19.000 0.054 0.000 0.811 269 A HN 0.593 nan 8.150 nan 0.000 0.451 270 A N -1.484 121.421 122.820 0.141 0.000 1.972 270 A HA -0.016 4.304 4.320 0.000 0.000 0.219 270 A C 1.899 179.523 177.584 0.066 0.000 1.169 270 A CA 1.297 53.387 52.037 0.087 0.000 0.635 270 A CB -0.744 18.297 19.000 0.068 0.000 0.810 270 A HN 0.510 nan 8.150 nan 0.000 0.446 271 F N 0.082 120.039 119.950 0.011 0.000 2.333 271 F HA -0.044 4.483 4.527 0.000 0.000 0.300 271 F C 1.647 177.456 175.800 0.015 0.000 1.083 271 F CA 1.322 59.332 58.000 0.015 0.000 1.395 271 F CB -0.008 39.004 39.000 0.020 0.000 1.056 271 F HN 0.377 nan 8.300 nan 0.000 0.529 272 I N -3.762 116.901 120.570 0.155 0.000 3.816 272 I HA 0.248 4.418 4.170 0.000 0.000 0.334 272 I C -0.501 175.645 176.117 0.047 0.000 1.551 272 I CA -0.347 61.007 61.300 0.091 0.000 1.153 272 I CB -0.237 37.817 38.000 0.090 0.000 1.197 272 I HN -0.099 nan 8.210 nan 0.000 0.439 273 D N 1.862 122.277 120.400 0.025 0.000 2.772 273 D HA -0.184 4.456 4.640 0.000 0.000 0.233 273 D C 0.469 176.780 176.300 0.017 0.000 1.143 273 D CA 1.050 55.054 54.000 0.006 0.000 0.700 273 D CB -0.845 39.953 40.800 -0.003 0.000 1.076 273 D HN 0.687 nan 8.370 nan 0.000 0.430 274 A N 0.612 123.450 122.820 0.031 0.000 2.310 274 A HA 0.616 4.936 4.320 0.000 0.000 0.299 274 A C 0.780 178.378 177.584 0.023 0.000 1.147 274 A CA 0.065 52.120 52.037 0.030 0.000 0.818 274 A CB 1.241 20.265 19.000 0.040 0.000 1.096 274 A HN 0.187 nan 8.150 nan 0.000 0.495 275 T N -0.249 114.315 114.554 0.017 0.000 2.829 275 T HA 0.616 4.967 4.350 0.000 0.000 0.282 275 T C -0.272 174.435 174.700 0.012 0.000 0.990 275 T CA -0.111 61.996 62.100 0.012 0.000 1.028 275 T CB 0.833 69.705 68.868 0.007 0.000 0.951 275 T HN 1.891 nan 8.240 nan 0.000 0.460 285 N N -0.059 118.644 118.700 0.005 0.000 2.307 285 N HA 0.216 4.956 4.740 0.000 0.000 0.230 285 N C 1.238 176.756 175.510 0.014 0.000 1.297 285 N CA 0.305 53.359 53.050 0.006 0.000 0.884 285 N CB 0.770 39.264 38.487 0.012 0.000 1.115 285 N HN 0.556 nan 8.380 nan 0.000 0.436 286 A N 1.287 124.115 122.820 0.013 0.000 1.903 286 A HA -0.272 4.049 4.320 0.000 0.000 0.219 286 A C 2.361 179.972 177.584 0.044 0.000 1.191 286 A CA 2.295 54.346 52.037 0.024 0.000 0.638 286 A CB -1.676 17.336 19.000 0.021 0.000 0.823 286 A HN 0.902 nan 8.150 nan 0.000 0.451 287 A N -1.330 121.513 122.820 0.039 0.000 1.902 287 A HA -0.055 4.266 4.320 0.000 0.000 0.217 287 A C 2.458 180.077 177.584 0.058 0.000 1.181 287 A CA 2.040 54.104 52.037 0.044 0.000 0.623 287 A CB -0.924 18.096 19.000 0.033 0.000 0.818 287 A HN 0.459 nan 8.150 nan 0.000 0.443 288 S N -0.373 115.362 115.700 0.059 0.000 2.359 288 S HA -0.095 4.375 4.470 0.000 0.000 0.224 288 S C 1.364 176.040 174.600 0.127 0.000 1.035 288 S CA 0.779 59.026 58.200 0.079 0.000 1.018 288 S CB -0.269 62.971 63.200 0.066 0.000 0.876 288 S HN 0.626 nan 8.310 nan 0.000 0.448 292 E N 2.112 122.380 120.200 0.113 0.000 2.106 292 E HA -0.197 4.153 4.350 0.000 0.000 0.192 292 E C 2.004 178.623 176.600 0.032 0.000 0.984 292 E CA 1.854 58.346 56.400 0.154 0.000 0.806 292 E CB -0.006 29.845 29.700 0.251 0.000 0.750 292 E HN 0.405 nan 8.360 nan 0.000 0.458 293 L N -0.264 120.928 121.223 -0.052 0.000 2.056 293 L HA -0.047 4.293 4.340 0.000 0.000 0.207 293 L C 2.192 178.990 176.870 -0.121 0.000 1.078 293 L CA 1.397 56.102 54.840 -0.224 0.000 0.749 293 L CB -0.523 41.465 42.059 -0.119 0.000 0.901 293 L HN 0.128 nan 8.230 nan 0.000 0.433 294 V N -0.742 119.127 119.914 -0.074 0.000 2.358 294 V HA -0.256 3.865 4.120 0.000 0.000 0.246 294 V C 2.463 178.471 176.094 -0.143 0.000 1.047 294 V CA 2.177 64.421 62.300 -0.094 0.000 1.035 294 V CB -0.915 30.867 31.823 -0.068 0.000 0.658 294 V HN 0.525 nan 8.190 nan 0.000 0.452 295 T N -0.205 114.235 114.554 -0.191 0.000 2.777 295 T HA -0.075 4.275 4.350 0.000 0.000 0.266 295 T C 1.406 175.771 174.700 -0.559 0.000 1.040 295 T CA 1.692 63.538 62.100 -0.423 0.000 1.141 295 T CB -0.245 68.272 68.868 -0.585 0.000 0.868 295 T HN 0.447 nan 8.240 nan 0.000 0.444 296 F N -0.248 119.647 119.950 -0.091 0.000 2.720 296 F HA 0.430 4.957 4.527 0.000 0.000 0.301 296 F C 2.108 177.839 175.800 -0.115 0.000 1.103 296 F CA -0.295 57.649 58.000 -0.093 0.000 1.291 296 F CB 0.046 38.991 39.000 -0.093 0.000 1.086 296 F HN 0.170 nan 8.300 nan 0.000 0.592 297 G N -0.367 108.428 108.800 -0.008 0.000 2.808 297 G HA2 0.046 4.006 3.960 0.000 0.000 0.210 297 G HA3 0.046 4.006 3.960 0.000 0.000 0.210 297 G C 1.416 176.265 174.900 -0.084 0.000 1.177 297 G CA 0.583 45.647 45.100 -0.061 0.000 0.853 297 G HN 0.044 nan 8.290 nan 0.000 0.625 298 V N 0.963 120.811 119.914 -0.111 0.000 2.649 298 V HA 0.002 4.122 4.120 0.000 0.000 0.248 298 V C 2.479 178.480 176.094 -0.155 0.000 1.054 298 V CA 1.905 64.122 62.300 -0.138 0.000 1.073 298 V CB 0.245 31.978 31.823 -0.150 0.000 0.699 298 V HN 0.422 nan 8.190 nan 0.000 0.463 299 E N 0.799 120.917 120.200 -0.137 0.000 2.160 299 E HA -0.164 4.187 4.350 0.000 0.000 0.195 299 E C -0.287 176.254 176.600 -0.099 0.000 0.991 299 E CA 1.642 57.964 56.400 -0.129 0.000 0.810 299 E CB -1.046 28.577 29.700 -0.129 0.000 0.742 299 E HN 0.453 nan 8.360 nan 0.000 0.466 300 P HA -0.080 nan 4.420 nan 0.000 0.217 300 P C 0.104 177.356 177.300 -0.081 0.000 1.150 300 P CA 0.852 63.912 63.100 -0.067 0.000 0.832 300 P CB 0.033 31.700 31.700 -0.055 0.000 0.787 304 A N 1.780 124.626 122.820 0.043 0.000 1.933 304 A HA 0.091 4.411 4.320 0.000 0.000 0.218 304 A C 1.777 179.425 177.584 0.106 0.000 1.175 304 A CA 1.407 53.472 52.037 0.047 0.000 0.628 304 A CB -0.738 18.269 19.000 0.011 0.000 0.814 304 A HN 0.538 nan 8.150 nan 0.000 0.444 305 I N -0.925 119.729 120.570 0.140 0.000 2.333 305 I HA -0.175 3.995 4.170 0.000 0.000 0.246 305 I C 2.367 178.614 176.117 0.216 0.000 1.106 305 I CA 1.222 62.643 61.300 0.202 0.000 1.411 305 I CB -0.575 37.554 38.000 0.215 0.000 1.082 305 I HN 0.396 nan 8.210 nan 0.000 0.420 306 E N 1.422 121.744 120.200 0.203 0.000 2.077 306 E HA -0.191 4.159 4.350 0.000 0.000 0.193 306 E C 2.380 179.018 176.600 0.063 0.000 0.989 306 E CA 1.273 57.734 56.400 0.102 0.000 0.800 306 E CB -0.175 29.593 29.700 0.114 0.000 0.746 306 E HN 0.476 nan 8.360 nan 0.000 0.452 307 A N 1.575 124.432 122.820 0.062 0.000 1.903 307 A HA -0.290 4.030 4.320 0.000 0.000 0.219 307 A C 2.142 179.704 177.584 -0.038 0.000 1.191 307 A CA 2.052 54.099 52.037 0.017 0.000 0.638 307 A CB -0.469 18.541 19.000 0.018 0.000 0.823 307 A HN 0.026 nan 8.150 nan 0.000 0.451 308 R N -0.086 120.385 120.500 -0.048 0.000 2.066 308 R HA 0.061 4.401 4.340 0.000 0.000 0.232 308 R C 1.989 178.171 176.300 -0.197 0.000 1.131 308 R CA 1.571 57.559 56.100 -0.186 0.000 0.955 308 R CB -0.981 29.130 30.300 -0.315 0.000 0.851 308 R HN 0.532 nan 8.270 nan 0.000 0.432 309 L N 0.141 121.311 121.223 -0.088 0.000 2.131 309 L HA -0.129 4.211 4.340 0.000 0.000 0.210 309 L C 0.568 177.454 176.870 0.027 0.000 1.092 309 L CA 1.361 56.188 54.840 -0.022 0.000 0.759 309 L CB -0.389 41.721 42.059 0.086 0.000 0.903 309 L HN 0.254 nan 8.230 nan 0.000 0.435 310 N N 0.073 118.768 118.700 -0.008 0.000 2.802 310 N HA 0.063 4.804 4.740 0.000 0.000 0.288 310 N C -0.374 174.924 175.510 -0.354 0.000 1.268 310 N CA -0.135 52.914 53.050 -0.001 0.000 1.035 310 N CB 0.307 38.847 38.487 0.088 0.000 1.353 310 N HN 0.257 nan 8.380 nan 0.000 0.522 311 Q N -0.493 119.124 119.800 -0.305 0.000 2.351 311 Q HA 0.261 4.601 4.340 0.000 0.000 0.273 311 Q C -1.844 173.987 176.000 -0.281 0.000 1.077 311 Q CA -1.940 53.612 55.803 -0.418 0.000 0.843 311 Q CB 1.902 30.488 28.738 -0.254 0.000 1.367 311 Q HN 0.023 nan 8.270 nan 0.000 0.449 312 P HA -0.189 nan 4.420 nan 0.000 0.217 312 P C -0.036 177.258 177.300 -0.011 0.000 1.148 312 P CA 1.371 64.453 63.100 -0.029 0.000 0.828 312 P CB 0.116 31.821 31.700 0.008 0.000 0.783 316 A N 2.791 125.590 122.820 -0.035 0.000 2.168 316 A HA -0.079 4.241 4.320 0.000 0.000 0.215 316 A C 1.363 178.864 177.584 -0.139 0.000 1.152 316 A CA 1.340 53.367 52.037 -0.018 0.000 0.716 316 A CB -0.066 18.935 19.000 0.002 0.000 0.794 316 A HN 0.576 nan 8.150 nan 0.000 0.465 317 D N -0.872 119.284 120.400 -0.407 0.000 2.395 317 D HA -0.004 4.636 4.640 0.000 0.000 0.226 317 D C 1.565 177.600 176.300 -0.441 0.000 1.146 317 D CA 0.121 53.894 54.000 -0.378 0.000 0.830 317 D CB -0.266 40.380 40.800 -0.257 0.000 0.958 317 D HN 0.681 nan 8.370 nan 0.000 0.501 318 H N -0.629 118.180 119.070 -0.436 0.000 2.421 318 H HA -0.122 4.435 4.556 0.000 0.000 0.298 318 H C 1.664 176.991 175.328 -0.003 0.000 1.087 318 H CA 0.507 56.496 56.048 -0.100 0.000 1.330 318 H CB -0.308 29.495 29.762 0.068 0.000 1.388 318 H HN 0.209 nan 8.280 nan 0.000 0.526 319 L N 1.722 122.566 121.223 -0.631 0.000 1.988 319 L HA 0.017 4.357 4.340 0.000 0.000 0.207 319 L C 2.858 179.641 176.870 -0.144 0.000 1.071 319 L CA 2.195 56.814 54.840 -0.369 0.000 0.744 319 L CB -1.320 40.496 42.059 -0.405 0.000 0.893 319 L HN 0.380 nan 8.230 nan 0.000 0.433 320 A N -1.162 121.575 122.820 -0.139 0.000 1.897 320 A HA -0.046 4.274 4.320 0.000 0.000 0.215 320 A C 1.022 178.595 177.584 -0.019 0.000 1.181 320 A CA 1.175 53.172 52.037 -0.067 0.000 0.620 320 A CB -0.311 18.649 19.000 -0.067 0.000 0.821 320 A HN 0.566 nan 8.150 nan 0.000 0.443 321 N N 0.520 119.222 118.700 0.004 0.000 2.813 321 N HA 0.255 4.995 4.740 0.000 0.000 0.282 321 N C -3.144 172.508 175.510 0.237 0.000 1.748 321 N CA -1.195 51.908 53.050 0.089 0.000 0.860 321 N CB 1.117 39.658 38.487 0.089 0.000 1.204 321 N HN 0.292 nan 8.380 nan 0.000 0.490 322 P HA 0.050 nan 4.420 nan 0.000 0.271 322 P C 0.179 177.544 177.300 0.109 0.000 1.216 322 P CA -0.592 62.643 63.100 0.224 0.000 0.776 322 P CB 1.205 32.987 31.700 0.136 0.000 0.881 323 L N 2.447 123.674 121.223 0.008 0.000 2.453 323 L HA 0.400 4.740 4.340 0.000 0.000 0.272 323 L C 0.671 177.486 176.870 -0.092 0.000 1.182 323 L CA 0.797 55.545 54.840 -0.153 0.000 0.858 323 L CB -0.809 41.094 42.059 -0.261 0.000 1.120 323 L HN 0.583 nan 8.230 nan 0.000 0.474 324 K N 4.067 124.394 120.400 -0.121 0.000 2.498 324 K HA 0.543 4.863 4.320 0.000 0.000 0.254 324 K C -0.868 175.655 176.600 -0.128 0.000 0.933 324 K CA -0.596 55.647 56.287 -0.073 0.000 0.806 324 K CB 0.749 33.252 32.500 0.005 0.000 1.301 324 K HN 0.293 nan 8.250 nan 0.000 0.432 325 F N 1.330 121.290 119.950 0.017 0.000 2.506 325 F HA 0.268 4.795 4.527 0.000 0.000 0.351 325 F C 1.055 176.860 175.800 0.008 0.000 1.136 325 F CA 0.602 58.611 58.000 0.015 0.000 1.298 325 F CB 1.382 40.388 39.000 0.010 0.000 1.145 325 F HN 0.702 nan 8.300 nan 0.000 0.593 326 D N 3.754 124.294 120.400 0.233 0.000 2.517 326 D HA 0.312 4.952 4.640 0.000 0.000 0.301 326 D C -1.902 174.463 176.300 0.107 0.000 1.202 326 D CA -2.117 51.958 54.000 0.125 0.000 0.910 326 D CB 0.551 41.398 40.800 0.078 0.000 1.021 326 D HN 0.049 nan 8.370 nan 0.000 0.499 327 P HA -0.155 nan 4.420 nan 0.000 0.218 327 P C 1.230 178.554 177.300 0.041 0.000 1.146 327 P CA 0.922 64.051 63.100 0.049 0.000 0.813 327 P CB 0.253 31.963 31.700 0.018 0.000 0.778 328 A N 0.319 123.163 122.820 0.039 0.000 1.978 328 A HA -0.155 4.165 4.320 0.000 0.000 0.220 328 A C 2.355 179.960 177.584 0.035 0.000 1.170 328 A CA 2.034 54.090 52.037 0.031 0.000 0.636 328 A CB -1.572 17.444 19.000 0.027 0.000 0.810 328 A HN 0.227 nan 8.150 nan 0.000 0.448 329 A N -0.245 122.601 122.820 0.043 0.000 1.986 329 A HA -0.119 4.201 4.320 0.000 0.000 0.220 329 A C 2.111 179.720 177.584 0.043 0.000 1.171 329 A CA 1.632 53.695 52.037 0.044 0.000 0.640 329 A CB -0.574 18.459 19.000 0.055 0.000 0.811 329 A HN 0.517 nan 8.150 nan 0.000 0.451 330 L N -0.902 120.348 121.223 0.046 0.000 2.156 330 L HA -0.107 4.234 4.340 0.000 0.000 0.208 330 L C 2.358 179.250 176.870 0.037 0.000 1.095 330 L CA 0.724 55.590 54.840 0.044 0.000 0.770 330 L CB -0.387 41.698 42.059 0.044 0.000 0.914 330 L HN 0.374 nan 8.230 nan 0.000 0.439 331 L N -0.773 120.469 121.223 0.033 0.000 2.240 331 L HA -0.129 4.211 4.340 0.000 0.000 0.211 331 L C 1.897 178.782 176.870 0.025 0.000 1.106 331 L CA 0.636 55.494 54.840 0.029 0.000 0.793 331 L CB -0.513 41.562 42.059 0.027 0.000 0.927 331 L HN 0.229 nan 8.230 nan 0.000 0.446 332 D N 0.572 120.987 120.400 0.025 0.000 2.183 332 D HA -0.084 4.556 4.640 0.000 0.000 0.203 332 D C 2.226 178.538 176.300 0.020 0.000 0.969 332 D CA 1.252 55.264 54.000 0.021 0.000 0.842 332 D CB 0.103 40.916 40.800 0.021 0.000 0.957 332 D HN 0.249 nan 8.370 nan 0.000 0.484 333 A N 0.665 123.499 122.820 0.023 0.000 2.014 333 A HA -0.002 4.318 4.320 0.000 0.000 0.218 333 A C 1.271 178.867 177.584 0.019 0.000 1.163 333 A CA 0.079 52.129 52.037 0.021 0.000 0.652 333 A CB -0.459 18.556 19.000 0.026 0.000 0.808 333 A HN 0.170 nan 8.150 nan 0.000 0.449 334 I N 1.610 122.193 120.570 0.022 0.000 2.741 334 I HA 0.038 4.208 4.170 0.000 0.000 0.288 334 I C -2.103 174.023 176.117 0.015 0.000 1.192 334 I CA -1.365 59.947 61.300 0.020 0.000 1.426 334 I CB 0.375 38.389 38.000 0.023 0.000 1.367 334 I HN 0.116 nan 8.210 nan 0.000 0.563 335 P HA 0.109 nan 4.420 nan 0.000 0.272 335 P C -0.759 176.546 177.300 0.009 0.000 1.230 335 P CA -0.290 62.816 63.100 0.009 0.000 0.788 335 P CB 0.458 32.162 31.700 0.007 0.000 0.949 336 T N -1.171 113.388 114.554 0.008 0.000 2.771 336 T HA 0.320 4.670 4.350 0.000 0.000 0.281 336 T C 0.461 175.164 174.700 0.006 0.000 0.982 336 T CA -0.686 61.419 62.100 0.008 0.000 0.978 336 T CB 0.342 69.215 68.868 0.008 0.000 0.930 336 T HN 0.162 nan 8.240 nan 0.000 0.447 337 T N 0.000 114.558 114.554 0.006 0.000 3.816 337 T HA 0.000 4.350 4.350 0.000 0.000 0.228 337 T CA 0.000 62.103 62.100 0.005 0.000 1.349 337 T CB 0.000 68.871 68.868 0.005 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658