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 2tdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKDLVDTTEM YLRTIYELEE EGVTPLRARI AERLEQSGPT VSQTVARMER DATA SEQUENCE DGLVVVASDR SLQMTPTGRT LATAVMRKHR LAERLLTDII GLDINKVHDE DATA SEQUENCE ADRWEHVMSD EVERRLVKVL KDVSRSPFGN PIPGLDELG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 2.151 122.538 120.400 -0.021 0.000 2.336 2 K HA 0.098 4.418 4.320 0.000 0.000 0.262 2 K C 0.150 176.740 176.600 -0.017 0.000 0.992 2 K CA 0.759 57.033 56.287 -0.021 0.000 0.927 2 K CB 0.604 33.084 32.500 -0.034 0.000 0.956 2 K HN 0.583 nan 8.250 nan 0.000 0.495 3 D N 0.590 120.986 120.400 -0.006 0.000 2.144 3 D HA -0.109 4.531 4.640 0.000 0.000 0.200 3 D C 0.992 177.289 176.300 -0.005 0.000 0.978 3 D CA 0.792 54.794 54.000 0.004 0.000 0.833 3 D CB 0.137 40.945 40.800 0.013 0.000 0.961 3 D HN 0.186 nan 8.370 nan 0.000 0.470 4 L N -0.084 121.126 121.223 -0.021 0.000 2.552 4 L HA -0.004 4.336 4.340 0.000 0.000 0.227 4 L C 1.361 178.117 176.870 -0.190 0.000 1.146 4 L CA 0.723 55.532 54.840 -0.053 0.000 0.858 4 L CB -0.284 41.766 42.059 -0.015 0.000 0.969 4 L HN -0.008 nan 8.230 nan 0.000 0.451 5 V N -1.787 118.044 119.914 -0.138 0.000 0.456 5 V HA -0.368 3.752 4.120 0.000 0.000 0.092 5 V C 0.647 176.609 176.094 -0.220 0.000 2.503 5 V CA 2.001 64.204 62.300 -0.162 0.000 3.694 5 V CB -0.840 30.891 31.823 -0.153 0.000 0.970 5 V HN 0.536 nan 8.190 nan 0.000 1.019 6 D N -1.071 119.086 120.400 -0.404 0.000 2.330 6 D HA 0.389 5.029 4.640 0.000 0.000 0.249 6 D C 0.838 177.029 176.300 -0.182 0.000 1.306 6 D CA 0.598 54.438 54.000 -0.266 0.000 0.956 6 D CB 1.619 42.285 40.800 -0.224 0.000 1.261 6 D HN 0.282 nan 8.370 nan 0.000 0.544 7 T N 1.068 115.562 114.554 -0.101 0.000 2.544 7 T HA -0.191 4.159 4.350 0.000 0.000 0.264 7 T C 1.771 176.447 174.700 -0.039 0.000 1.096 7 T CA 2.202 64.270 62.100 -0.054 0.000 1.181 7 T CB -0.283 68.506 68.868 -0.131 0.000 0.864 7 T HN 0.400 nan 8.240 nan 0.000 0.415 8 T N 1.771 116.259 114.554 -0.109 0.000 2.714 8 T HA -0.177 4.173 4.350 0.000 0.000 0.268 8 T C 1.911 176.650 174.700 0.065 0.000 1.036 8 T CA 1.620 63.677 62.100 -0.072 0.000 1.148 8 T CB -0.377 68.456 68.868 -0.057 0.000 0.856 8 T HN 0.529 nan 8.240 nan 0.000 0.462 9 E N -0.191 120.073 120.200 0.107 0.000 2.152 9 E HA 0.002 4.352 4.350 0.000 0.000 0.192 9 E C 2.137 178.884 176.600 0.244 0.000 0.983 9 E CA 0.597 57.112 56.400 0.192 0.000 0.818 9 E CB -0.037 29.860 29.700 0.327 0.000 0.758 9 E HN 0.337 nan 8.360 nan 0.000 0.467 10 M N -0.424 119.331 119.600 0.258 0.000 2.254 10 M HA -0.086 4.394 4.480 0.000 0.000 0.265 10 M C 1.625 178.069 176.300 0.240 0.000 1.066 10 M CA 1.270 56.718 55.300 0.247 0.000 1.123 10 M CB -0.574 32.142 32.600 0.194 0.000 1.388 10 M HN 0.137 nan 8.290 nan 0.000 0.425 11 Y N 0.248 120.572 120.300 0.041 0.000 2.133 11 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 11 Y C 2.269 178.195 175.900 0.043 0.000 1.134 11 Y CA 1.008 59.128 58.100 0.033 0.000 1.133 11 Y CB -0.947 37.528 38.460 0.025 0.000 0.987 11 Y HN 0.032 nan 8.280 nan 0.000 0.502 12 L N -0.183 121.175 121.223 0.225 0.000 2.079 12 L HA -0.201 4.139 4.340 0.000 0.000 0.210 12 L C 2.534 179.478 176.870 0.123 0.000 1.081 12 L CA 1.548 56.477 54.840 0.149 0.000 0.752 12 L CB -0.952 41.177 42.059 0.118 0.000 0.896 12 L HN 0.129 nan 8.230 nan 0.000 0.433 13 R N -0.886 119.668 120.500 0.090 0.000 2.075 13 R HA -0.113 4.227 4.340 0.000 0.000 0.232 13 R C 2.057 178.399 176.300 0.069 0.000 1.126 13 R CA 1.793 57.910 56.100 0.028 0.000 0.963 13 R CB -0.316 29.962 30.300 -0.036 0.000 0.858 13 R HN 0.373 nan 8.270 nan 0.000 0.435 14 T N 1.466 116.048 114.554 0.047 0.000 2.708 14 T HA -0.112 4.238 4.350 0.000 0.000 0.266 14 T C 1.955 176.678 174.700 0.038 0.000 1.037 14 T CA 1.410 63.518 62.100 0.014 0.000 1.146 14 T CB -0.209 68.624 68.868 -0.058 0.000 0.865 14 T HN 0.196 nan 8.240 nan 0.000 0.435 15 I N -0.039 120.564 120.570 0.056 0.000 2.315 15 I HA -0.225 3.945 4.170 0.000 0.000 0.251 15 I C 2.229 178.387 176.117 0.068 0.000 1.125 15 I CA 1.459 62.790 61.300 0.051 0.000 1.392 15 I CB -0.345 37.699 38.000 0.072 0.000 1.065 15 I HN 0.227 nan 8.210 nan 0.000 0.424 16 Y N 1.694 121.989 120.300 -0.008 0.000 2.163 16 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 16 Y C 2.437 178.327 175.900 -0.017 0.000 1.136 16 Y CA 1.763 59.857 58.100 -0.009 0.000 1.147 16 Y CB -0.113 38.343 38.460 -0.007 0.000 0.987 16 Y HN 0.173 nan 8.280 nan 0.000 0.509 17 E N 0.031 120.357 120.200 0.209 0.000 2.072 17 E HA -0.202 4.148 4.350 0.000 0.000 0.191 17 E C 2.268 178.869 176.600 0.001 0.000 0.985 17 E CA 1.279 57.743 56.400 0.107 0.000 0.801 17 E CB -0.321 29.417 29.700 0.063 0.000 0.750 17 E HN 0.461 nan 8.360 nan 0.000 0.452 18 L N 1.177 122.395 121.223 -0.009 0.000 2.081 18 L HA -0.239 4.101 4.340 0.000 0.000 0.212 18 L C 2.406 179.242 176.870 -0.058 0.000 1.080 18 L CA 1.403 56.223 54.840 -0.033 0.000 0.754 18 L CB -0.382 41.660 42.059 -0.029 0.000 0.893 18 L HN 0.227 nan 8.230 nan 0.000 0.433 19 E N -0.348 119.795 120.200 -0.095 0.000 2.046 19 E HA -0.221 4.129 4.350 0.000 0.000 0.190 19 E C 2.032 178.542 176.600 -0.150 0.000 0.982 19 E CA 0.772 57.089 56.400 -0.139 0.000 0.800 19 E CB -0.022 29.545 29.700 -0.222 0.000 0.756 19 E HN 0.453 nan 8.360 nan 0.000 0.449 20 E N 0.658 120.745 120.200 -0.188 0.000 2.130 20 E HA -0.242 4.108 4.350 0.000 0.000 0.196 20 E C 1.769 178.330 176.600 -0.064 0.000 0.998 20 E CA 1.221 57.543 56.400 -0.131 0.000 0.806 20 E CB 0.041 29.703 29.700 -0.063 0.000 0.738 20 E HN 0.258 nan 8.360 nan 0.000 0.459 21 E N -1.739 118.430 120.200 -0.051 0.000 2.299 21 E HA -0.018 4.332 4.350 0.000 0.000 0.193 21 E C 1.238 177.816 176.600 -0.036 0.000 0.998 21 E CA 0.534 56.913 56.400 -0.034 0.000 0.851 21 E CB 0.475 30.157 29.700 -0.029 0.000 0.795 21 E HN 0.397 nan 8.360 nan 0.000 0.492 22 G N 0.199 108.971 108.800 -0.046 0.000 2.253 22 G HA2 -0.238 3.722 3.960 0.000 0.000 0.209 22 G HA3 -0.238 3.722 3.960 0.000 0.000 0.209 22 G C 0.424 175.302 174.900 -0.036 0.000 0.997 22 G CA 0.033 45.109 45.100 -0.040 0.000 0.640 22 G HN 0.135 nan 8.290 nan 0.000 0.496 23 V N 1.666 121.558 119.914 -0.036 0.000 3.287 23 V HA 0.418 4.538 4.120 0.000 0.000 0.306 23 V C 1.156 177.230 176.094 -0.032 0.000 1.103 23 V CA 0.969 63.250 62.300 -0.031 0.000 1.159 23 V CB 1.324 33.128 31.823 -0.031 0.000 1.036 23 V HN 0.312 nan 8.190 nan 0.000 0.487 24 T N 5.212 119.750 114.554 -0.026 0.000 2.743 24 T HA 0.292 4.642 4.350 0.000 0.000 0.293 24 T C -2.476 172.210 174.700 -0.022 0.000 0.945 24 T CA -0.903 61.182 62.100 -0.023 0.000 1.030 24 T CB 1.158 70.015 68.868 -0.018 0.000 0.912 24 T HN 0.531 nan 8.240 nan 0.000 0.483 25 P HA 0.207 nan 4.420 nan 0.000 0.263 25 P C -0.910 176.383 177.300 -0.010 0.000 1.247 25 P CA 0.048 63.139 63.100 -0.016 0.000 0.876 25 P CB 0.035 31.730 31.700 -0.007 0.000 0.928 26 L N 3.722 124.935 121.223 -0.016 0.000 2.362 26 L HA 0.418 4.758 4.340 0.000 0.000 0.271 26 L C 1.921 178.780 176.870 -0.017 0.000 1.002 26 L CA -0.985 53.848 54.840 -0.012 0.000 0.818 26 L CB 1.808 43.859 42.059 -0.013 0.000 1.298 26 L HN 0.074 nan 8.230 nan 0.000 0.420 27 R N 1.804 122.301 120.500 -0.005 0.000 2.133 27 R HA -0.257 4.083 4.340 0.000 0.000 0.245 27 R C 2.079 178.363 176.300 -0.027 0.000 1.137 27 R CA 2.248 58.345 56.100 -0.005 0.000 0.947 27 R CB -0.577 29.733 30.300 0.016 0.000 0.865 27 R HN 0.874 nan 8.270 nan 0.000 0.437 28 A N 0.267 123.075 122.820 -0.019 0.000 1.997 28 A HA -0.254 4.066 4.320 0.000 0.000 0.221 28 A C 2.123 179.683 177.584 -0.039 0.000 1.172 28 A CA 1.965 53.988 52.037 -0.024 0.000 0.645 28 A CB -0.433 18.557 19.000 -0.017 0.000 0.813 28 A HN 0.213 nan 8.150 nan 0.000 0.454 29 R N -0.503 119.971 120.500 -0.043 0.000 2.090 29 R HA 0.107 4.447 4.340 0.000 0.000 0.228 29 R C 1.901 178.151 176.300 -0.083 0.000 1.110 29 R CA 1.353 57.421 56.100 -0.053 0.000 0.973 29 R CB -0.317 29.956 30.300 -0.045 0.000 0.869 29 R HN 0.635 nan 8.270 nan 0.000 0.440 30 I N -0.179 120.322 120.570 -0.114 0.000 2.439 30 I HA -0.141 4.029 4.170 0.000 0.000 0.251 30 I C 2.223 178.213 176.117 -0.211 0.000 1.139 30 I CA 0.911 62.083 61.300 -0.214 0.000 1.438 30 I CB -0.418 37.383 38.000 -0.331 0.000 1.085 30 I HN 0.194 nan 8.210 nan 0.000 0.427 31 A N 1.037 123.782 122.820 -0.126 0.000 1.855 31 A HA -0.253 4.067 4.320 0.000 0.000 0.215 31 A C 2.334 179.879 177.584 -0.065 0.000 1.191 31 A CA 1.967 53.956 52.037 -0.080 0.000 0.613 31 A CB -0.613 18.364 19.000 -0.038 0.000 0.829 31 A HN 0.490 nan 8.150 nan 0.000 0.442 32 E N -0.586 119.581 120.200 -0.056 0.000 2.006 32 E HA -0.236 4.114 4.350 0.000 0.000 0.192 32 E C 2.251 178.821 176.600 -0.051 0.000 0.993 32 E CA 1.177 57.551 56.400 -0.044 0.000 0.808 32 E CB -0.194 29.484 29.700 -0.036 0.000 0.764 32 E HN 0.433 nan 8.360 nan 0.000 0.449 33 R N 0.256 120.718 120.500 -0.063 0.000 2.143 33 R HA -0.156 4.184 4.340 0.000 0.000 0.239 33 R C 2.437 178.700 176.300 -0.062 0.000 1.126 33 R CA 2.195 58.258 56.100 -0.063 0.000 0.927 33 R CB -0.516 29.739 30.300 -0.074 0.000 0.860 33 R HN 0.302 nan 8.270 nan 0.000 0.433 34 L N 0.061 121.225 121.223 -0.098 0.000 2.551 34 L HA 0.015 4.355 4.340 0.000 0.000 0.228 34 L C 0.409 177.253 176.870 -0.044 0.000 1.153 34 L CA 0.575 55.364 54.840 -0.085 0.000 0.851 34 L CB -0.288 41.664 42.059 -0.179 0.000 0.959 34 L HN 0.406 nan 8.230 nan 0.000 0.451 35 E N -0.570 119.605 120.200 -0.042 0.000 2.971 35 E HA -0.204 4.146 4.350 0.000 0.000 0.278 35 E C 0.064 176.659 176.600 -0.009 0.000 1.009 35 E CA 0.301 56.689 56.400 -0.020 0.000 0.862 35 E CB -0.433 29.263 29.700 -0.007 0.000 1.436 35 E HN 0.358 nan 8.360 nan 0.000 0.434 36 Q N 0.186 119.975 119.800 -0.018 0.000 2.354 36 Q HA 0.289 4.629 4.340 0.000 0.000 0.244 36 Q C 0.698 176.708 176.000 0.017 0.000 0.969 36 Q CA 0.192 56.006 55.803 0.019 0.000 0.885 36 Q CB 1.282 30.046 28.738 0.043 0.000 1.241 36 Q HN 0.264 nan 8.270 nan 0.000 0.461 37 S N -0.031 115.688 115.700 0.033 0.000 2.587 37 S HA 0.329 4.799 4.470 0.000 0.000 0.252 37 S C 1.156 175.773 174.600 0.029 0.000 1.282 37 S CA -0.218 57.997 58.200 0.025 0.000 0.977 37 S CB -0.155 63.061 63.200 0.025 0.000 1.015 37 S HN 0.728 nan 8.310 nan 0.000 0.557 38 G N 0.653 109.468 108.800 0.025 0.000 2.564 38 G HA2 0.108 4.068 3.960 0.000 0.000 0.212 38 G HA3 0.108 4.068 3.960 0.000 0.000 0.212 38 G C -1.418 173.504 174.900 0.037 0.000 1.199 38 G CA 0.051 45.167 45.100 0.027 0.000 0.832 38 G HN 0.588 nan 8.290 nan 0.000 0.565 39 P HA 0.102 nan 4.420 nan 0.000 0.239 39 P C 1.365 178.687 177.300 0.037 0.000 1.184 39 P CA 0.974 64.091 63.100 0.029 0.000 0.760 39 P CB 0.282 31.993 31.700 0.019 0.000 0.884 40 T N -1.224 113.362 114.554 0.053 0.000 2.866 40 T HA -0.011 4.339 4.350 0.000 0.000 0.250 40 T C 1.731 176.503 174.700 0.120 0.000 1.033 40 T CA 0.788 62.930 62.100 0.070 0.000 1.145 40 T CB -0.553 68.364 68.868 0.080 0.000 0.866 40 T HN -0.183 nan 8.240 nan 0.000 0.434 41 V N 1.658 121.667 119.914 0.158 0.000 2.407 41 V HA -0.140 3.980 4.120 0.000 0.000 0.248 41 V C 2.658 178.863 176.094 0.184 0.000 1.055 41 V CA 1.767 64.222 62.300 0.258 0.000 1.049 41 V CB -0.666 31.239 31.823 0.136 0.000 0.662 41 V HN 0.414 nan 8.190 nan 0.000 0.455 42 S N -0.145 115.613 115.700 0.097 0.000 2.348 42 S HA -0.265 4.205 4.470 0.000 0.000 0.221 42 S C 1.949 176.574 174.600 0.042 0.000 1.033 42 S CA 1.646 59.883 58.200 0.062 0.000 1.010 42 S CB -0.331 62.892 63.200 0.040 0.000 0.891 42 S HN 0.694 nan 8.310 nan 0.000 0.442 43 Q N 0.340 120.156 119.800 0.027 0.000 2.297 43 Q HA 0.006 4.346 4.340 0.000 0.000 0.204 43 Q C 2.055 178.040 176.000 -0.025 0.000 0.962 43 Q CA 1.255 57.059 55.803 0.002 0.000 0.879 43 Q CB -0.300 28.436 28.738 -0.003 0.000 0.947 43 Q HN 0.442 nan 8.270 nan 0.000 0.462 44 T N 0.032 114.564 114.554 -0.037 0.000 2.809 44 T HA -0.055 4.295 4.350 0.000 0.000 0.260 44 T C 1.992 176.626 174.700 -0.111 0.000 1.039 44 T CA 0.787 62.793 62.100 -0.156 0.000 1.141 44 T CB -0.144 68.502 68.868 -0.370 0.000 0.869 44 T HN 0.025 nan 8.240 nan 0.000 0.437 45 V N 1.765 121.695 119.914 0.027 0.000 2.490 45 V HA -0.100 4.020 4.120 0.000 0.000 0.250 45 V C 2.730 178.840 176.094 0.026 0.000 1.061 45 V CA 1.587 63.931 62.300 0.074 0.000 1.064 45 V CB -0.900 30.998 31.823 0.126 0.000 0.670 45 V HN 0.527 nan 8.190 nan 0.000 0.461 46 A N -0.710 122.119 122.820 0.014 0.000 2.168 46 A HA -0.133 4.188 4.320 0.000 0.000 0.215 46 A C 2.270 179.848 177.584 -0.011 0.000 1.152 46 A CA 1.375 53.415 52.037 0.005 0.000 0.716 46 A CB -0.389 18.614 19.000 0.006 0.000 0.794 46 A HN 0.484 nan 8.150 nan 0.000 0.465 47 R N -1.702 118.780 120.500 -0.030 0.000 2.223 47 R HA 0.316 4.656 4.340 0.000 0.000 0.198 47 R C 1.881 178.159 176.300 -0.037 0.000 0.984 47 R CA 0.542 56.617 56.100 -0.041 0.000 1.018 47 R CB -0.171 30.087 30.300 -0.070 0.000 0.945 47 R HN 0.496 nan 8.270 nan 0.000 0.479 48 M N 0.325 119.905 119.600 -0.033 0.000 2.288 48 M HA -0.074 4.406 4.480 0.000 0.000 0.266 48 M C 1.099 177.399 176.300 0.000 0.000 1.072 48 M CA 1.508 56.798 55.300 -0.017 0.000 1.132 48 M CB 0.324 32.924 32.600 -0.000 0.000 1.386 48 M HN 0.097 nan 8.290 nan 0.000 0.432 49 E N -0.542 119.660 120.200 0.004 0.000 2.418 49 E HA -0.111 4.239 4.350 0.000 0.000 0.197 49 E C 1.813 178.414 176.600 0.003 0.000 1.026 49 E CA 0.334 56.739 56.400 0.008 0.000 0.862 49 E CB -0.068 29.638 29.700 0.010 0.000 0.799 49 E HN 0.345 nan 8.360 nan 0.000 0.518 50 R N 1.223 121.721 120.500 -0.003 0.000 2.093 50 R HA -0.039 4.301 4.340 0.000 0.000 0.224 50 R C 1.038 177.336 176.300 -0.004 0.000 1.101 50 R CA 0.960 57.058 56.100 -0.004 0.000 0.979 50 R CB -0.038 30.257 30.300 -0.009 0.000 0.877 50 R HN 0.252 nan 8.270 nan 0.000 0.441 51 D N -0.892 119.506 120.400 -0.005 0.000 2.339 51 D HA 0.105 4.745 4.640 0.000 0.000 0.217 51 D C 0.789 177.091 176.300 0.003 0.000 1.050 51 D CA 0.629 54.628 54.000 -0.003 0.000 0.856 51 D CB 0.375 41.172 40.800 -0.006 0.000 0.922 51 D HN 0.314 nan 8.370 nan 0.000 0.518 52 G N 1.554 110.357 108.800 0.005 0.000 2.160 52 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 52 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 52 G C 0.820 175.729 174.900 0.015 0.000 1.022 52 G CA 0.152 45.258 45.100 0.010 0.000 0.741 52 G HN 0.404 nan 8.290 nan 0.000 0.508 53 L N -1.383 119.850 121.223 0.017 0.000 2.558 53 L HA 0.541 4.881 4.340 0.000 0.000 0.225 53 L C 1.106 177.997 176.870 0.035 0.000 1.128 53 L CA 0.350 55.206 54.840 0.027 0.000 0.868 53 L CB 0.426 42.500 42.059 0.027 0.000 1.006 53 L HN 0.297 nan 8.230 nan 0.000 0.454 54 V N -0.831 119.101 119.914 0.030 0.000 3.300 54 V HA 0.426 4.546 4.120 0.000 0.000 0.289 54 V C -1.731 174.378 176.094 0.026 0.000 1.533 54 V CA -0.772 61.548 62.300 0.034 0.000 1.059 54 V CB 2.818 34.670 31.823 0.048 0.000 1.161 54 V HN -0.243 nan 8.190 nan 0.000 0.462 55 V N 1.248 121.177 119.914 0.025 0.000 2.760 55 V HA 0.774 4.894 4.120 0.000 0.000 0.309 55 V C -0.799 175.307 176.094 0.020 0.000 1.077 55 V CA -0.817 61.494 62.300 0.019 0.000 0.910 55 V CB 1.537 33.369 31.823 0.015 0.000 1.008 55 V HN 0.661 nan 8.190 nan 0.000 0.424 56 V N 3.140 123.065 119.914 0.019 0.000 2.333 56 V HA 0.753 4.873 4.120 0.000 0.000 0.274 56 V C 0.974 177.076 176.094 0.013 0.000 1.028 56 V CA -0.052 62.259 62.300 0.018 0.000 0.851 56 V CB 0.914 32.749 31.823 0.021 0.000 1.000 56 V HN 1.266 nan 8.190 nan 0.000 0.456 57 A N 3.875 126.701 122.820 0.010 0.000 2.429 57 A HA 0.333 4.653 4.320 0.000 0.000 0.242 57 A C 1.259 178.847 177.584 0.006 0.000 1.088 57 A CA 0.253 52.294 52.037 0.007 0.000 0.784 57 A CB 0.125 19.128 19.000 0.005 0.000 1.038 57 A HN 1.165 nan 8.150 nan 0.000 0.501 58 S N 0.333 116.036 115.700 0.005 0.000 3.110 58 S HA 0.117 4.587 4.470 0.000 0.000 0.253 58 S C -0.261 174.341 174.600 0.003 0.000 1.074 58 S CA 0.466 58.669 58.200 0.004 0.000 1.201 58 S CB -0.625 62.577 63.200 0.003 0.000 0.889 58 S HN 0.695 nan 8.310 nan 0.000 0.490 59 D N 0.287 120.689 120.400 0.003 0.000 2.640 59 D HA 0.074 4.714 4.640 0.000 0.000 0.282 59 D C 0.552 176.854 176.300 0.003 0.000 1.558 59 D CA -0.400 53.601 54.000 0.002 0.000 0.820 59 D CB -0.494 40.306 40.800 0.000 0.000 1.243 59 D HN 0.380 nan 8.370 nan 0.000 0.456 60 R N 0.381 120.885 120.500 0.006 0.000 4.000 60 R HA -0.189 4.151 4.340 0.000 0.000 0.362 60 R C -0.852 175.453 176.300 0.008 0.000 1.183 60 R CA 0.933 57.038 56.100 0.008 0.000 1.011 60 R CB -2.210 28.094 30.300 0.007 0.000 1.501 60 R HN 0.110 nan 8.270 nan 0.000 0.553 61 S N 0.225 115.929 115.700 0.006 0.000 2.548 61 S HA 0.394 4.864 4.470 0.000 0.000 0.277 61 S C 0.252 174.858 174.600 0.010 0.000 1.315 61 S CA -0.613 57.589 58.200 0.004 0.000 1.050 61 S CB 0.586 63.787 63.200 0.001 0.000 0.918 61 S HN 0.296 nan 8.310 nan 0.000 0.497 62 L N 5.274 126.504 121.223 0.011 0.000 2.259 62 L HA 0.365 4.705 4.340 0.000 0.000 0.288 62 L C 0.277 177.158 176.870 0.018 0.000 1.051 62 L CA -0.141 54.712 54.840 0.021 0.000 0.824 62 L CB 0.843 42.920 42.059 0.030 0.000 1.206 62 L HN 0.596 nan 8.230 nan 0.000 0.429 63 Q N 4.484 124.296 119.800 0.020 0.000 2.394 63 Q HA 0.425 4.765 4.340 0.000 0.000 0.259 63 Q C -0.458 175.558 176.000 0.026 0.000 1.021 63 Q CA -0.486 55.327 55.803 0.017 0.000 0.805 63 Q CB 2.092 30.837 28.738 0.012 0.000 1.226 63 Q HN 0.601 nan 8.270 nan 0.000 0.476 64 M N 1.499 121.119 119.600 0.033 0.000 2.250 64 M HA 0.049 4.529 4.480 0.000 0.000 0.325 64 M C 0.828 177.148 176.300 0.034 0.000 1.084 64 M CA 0.484 55.810 55.300 0.044 0.000 1.161 64 M CB 0.208 32.844 32.600 0.061 0.000 1.481 64 M HN 0.506 nan 8.290 nan 0.000 0.449 65 T N -1.275 113.299 114.554 0.034 0.000 2.902 65 T HA 0.343 4.693 4.350 0.000 0.000 0.280 65 T C -2.068 172.650 174.700 0.030 0.000 0.992 65 T CA -1.910 60.206 62.100 0.027 0.000 1.015 65 T CB 0.981 69.862 68.868 0.023 0.000 1.044 65 T HN 0.387 nan 8.240 nan 0.000 0.520 66 P HA -0.138 nan 4.420 nan 0.000 0.219 66 P C 1.321 178.640 177.300 0.031 0.000 1.147 66 P CA 1.253 64.370 63.100 0.027 0.000 0.821 66 P CB -0.088 31.625 31.700 0.021 0.000 0.771 67 T N -2.080 112.491 114.554 0.029 0.000 2.953 67 T HA 0.061 4.411 4.350 0.000 0.000 0.247 67 T C 1.956 176.677 174.700 0.036 0.000 1.029 67 T CA 1.217 63.334 62.100 0.028 0.000 1.144 67 T CB -1.016 67.865 68.868 0.022 0.000 0.870 67 T HN 0.108 nan 8.240 nan 0.000 0.446 68 G N 1.807 110.631 108.800 0.039 0.000 2.529 68 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 68 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 68 G C 1.553 176.492 174.900 0.065 0.000 1.177 68 G CA 1.364 46.494 45.100 0.050 0.000 0.773 68 G HN 0.449 nan 8.290 nan 0.000 0.573 69 R N -0.329 120.214 120.500 0.072 0.000 2.096 69 R HA -0.102 4.238 4.340 0.000 0.000 0.240 69 R C 2.612 178.968 176.300 0.094 0.000 1.139 69 R CA 2.107 58.268 56.100 0.102 0.000 0.952 69 R CB -0.767 29.587 30.300 0.089 0.000 0.854 69 R HN 0.313 nan 8.270 nan 0.000 0.436 70 T N 1.406 115.997 114.554 0.062 0.000 2.759 70 T HA -0.143 4.207 4.350 0.000 0.000 0.269 70 T C 1.513 176.230 174.700 0.028 0.000 1.042 70 T CA 1.298 63.425 62.100 0.045 0.000 1.140 70 T CB -0.197 68.691 68.868 0.033 0.000 0.864 70 T HN 0.151 nan 8.240 nan 0.000 0.455 71 L N 1.312 122.553 121.223 0.030 0.000 2.072 71 L HA 0.285 4.625 4.340 0.000 0.000 0.205 71 L C 2.560 179.432 176.870 0.002 0.000 1.079 71 L CA 1.670 56.520 54.840 0.018 0.000 0.752 71 L CB -1.363 40.713 42.059 0.029 0.000 0.906 71 L HN 0.194 nan 8.230 nan 0.000 0.436 72 A N -1.237 121.597 122.820 0.022 0.000 1.902 72 A HA -0.208 4.112 4.320 0.000 0.000 0.217 72 A C 2.224 179.707 177.584 -0.169 0.000 1.181 72 A CA 2.346 54.376 52.037 -0.012 0.000 0.623 72 A CB -1.217 17.853 19.000 0.116 0.000 0.818 72 A HN 0.501 nan 8.150 nan 0.000 0.443 73 T N 0.505 114.989 114.554 -0.117 0.000 2.684 73 T HA -0.089 4.261 4.350 0.000 0.000 0.267 73 T C 2.233 176.838 174.700 -0.157 0.000 1.036 73 T CA 1.813 63.796 62.100 -0.195 0.000 1.148 73 T CB -0.588 68.274 68.868 -0.010 0.000 0.863 73 T HN 0.633 nan 8.240 nan 0.000 0.436 74 A N 1.093 123.866 122.820 -0.078 0.000 1.892 74 A HA -0.108 4.212 4.320 0.000 0.000 0.218 74 A C 2.624 180.164 177.584 -0.074 0.000 1.188 74 A CA 1.786 53.791 52.037 -0.054 0.000 0.631 74 A CB -1.186 17.799 19.000 -0.024 0.000 0.822 74 A HN 0.359 nan 8.150 nan 0.000 0.447 75 V N -0.659 119.200 119.914 -0.092 0.000 2.343 75 V HA -0.292 3.828 4.120 0.000 0.000 0.247 75 V C 2.584 178.600 176.094 -0.130 0.000 1.051 75 V CA 2.415 64.648 62.300 -0.112 0.000 1.036 75 V CB -0.686 31.078 31.823 -0.097 0.000 0.654 75 V HN 0.695 nan 8.190 nan 0.000 0.451 76 M N 0.198 119.670 119.600 -0.213 0.000 2.229 76 M HA -0.102 4.378 4.480 0.000 0.000 0.264 76 M C 2.163 178.408 176.300 -0.093 0.000 1.063 76 M CA 1.756 56.914 55.300 -0.237 0.000 1.114 76 M CB -0.649 31.605 32.600 -0.577 0.000 1.387 76 M HN 0.201 nan 8.290 nan 0.000 0.420 77 R N -0.209 120.237 120.500 -0.091 0.000 2.075 77 R HA -0.141 4.199 4.340 0.000 0.000 0.232 77 R C 2.036 178.340 176.300 0.006 0.000 1.126 77 R CA 1.723 57.805 56.100 -0.030 0.000 0.963 77 R CB -0.115 30.166 30.300 -0.031 0.000 0.858 77 R HN 0.341 nan 8.270 nan 0.000 0.435 78 K N -0.966 119.434 120.400 0.001 0.000 2.057 78 K HA -0.199 4.121 4.320 0.000 0.000 0.206 78 K C 2.063 178.684 176.600 0.035 0.000 1.050 78 K CA 1.810 58.107 56.287 0.017 0.000 0.935 78 K CB -0.362 32.137 32.500 -0.002 0.000 0.715 78 K HN 0.302 nan 8.250 nan 0.000 0.439 79 H N 0.852 119.883 119.070 -0.065 0.000 2.265 79 H HA -0.078 4.478 4.556 -0.000 0.000 0.295 79 H C 1.868 177.186 175.328 -0.016 0.000 1.084 79 H CA 2.033 58.044 56.048 -0.063 0.000 1.261 79 H CB 0.188 29.898 29.762 -0.085 0.000 1.360 79 H HN 0.010 nan 8.280 nan 0.000 0.487 80 R N -0.673 119.892 120.500 0.109 0.000 2.148 80 R HA -0.053 4.287 4.340 0.000 0.000 0.223 80 R C 1.966 178.280 176.300 0.023 0.000 1.088 80 R CA 0.715 56.864 56.100 0.081 0.000 0.985 80 R CB 0.001 30.384 30.300 0.137 0.000 0.880 80 R HN 0.267 nan 8.270 nan 0.000 0.451 81 L N 0.185 121.417 121.223 0.015 0.000 2.131 81 L HA 0.046 4.386 4.340 0.000 0.000 0.206 81 L C 2.209 179.076 176.870 -0.005 0.000 1.087 81 L CA 1.496 56.343 54.840 0.011 0.000 0.767 81 L CB -0.966 41.106 42.059 0.022 0.000 0.917 81 L HN 0.105 nan 8.230 nan 0.000 0.441 82 A N -0.736 122.068 122.820 -0.026 0.000 1.877 82 A HA -0.223 4.097 4.320 0.000 0.000 0.216 82 A C 2.180 179.673 177.584 -0.152 0.000 1.186 82 A CA 1.675 53.681 52.037 -0.053 0.000 0.620 82 A CB -0.467 18.489 19.000 -0.073 0.000 0.822 82 A HN 0.500 nan 8.150 nan 0.000 0.443 83 E N -0.999 119.104 120.200 -0.163 0.000 2.085 83 E HA -0.245 4.105 4.350 0.000 0.000 0.194 83 E C 2.296 178.848 176.600 -0.081 0.000 0.994 83 E CA 1.355 57.690 56.400 -0.108 0.000 0.801 83 E CB -0.142 29.579 29.700 0.034 0.000 0.743 83 E HN 0.485 nan 8.360 nan 0.000 0.453 84 R N 0.949 121.418 120.500 -0.051 0.000 2.091 84 R HA -0.169 4.171 4.340 0.000 0.000 0.238 84 R C 2.249 178.520 176.300 -0.048 0.000 1.136 84 R CA 1.060 57.132 56.100 -0.046 0.000 0.959 84 R CB -0.513 29.775 30.300 -0.020 0.000 0.856 84 R HN 0.188 nan 8.270 nan 0.000 0.437 85 L N 0.042 121.242 121.223 -0.038 0.000 2.027 85 L HA -0.000 4.340 4.340 0.000 0.000 0.206 85 L C 1.764 178.604 176.870 -0.050 0.000 1.074 85 L CA 1.686 56.516 54.840 -0.017 0.000 0.745 85 L CB -0.392 41.690 42.059 0.037 0.000 0.898 85 L HN 0.256 nan 8.230 nan 0.000 0.433 86 L N -0.864 120.285 121.223 -0.123 0.000 2.353 86 L HA -0.142 4.198 4.340 0.000 0.000 0.220 86 L C 1.893 178.696 176.870 -0.112 0.000 1.133 86 L CA 1.319 56.058 54.840 -0.168 0.000 0.798 86 L CB -0.928 40.950 42.059 -0.301 0.000 0.922 86 L HN 0.370 nan 8.230 nan 0.000 0.445 87 T N -2.183 112.312 114.554 -0.098 0.000 3.045 87 T HA -0.009 4.341 4.350 0.000 0.000 0.239 87 T C 1.264 175.923 174.700 -0.070 0.000 1.008 87 T CA 0.394 62.438 62.100 -0.094 0.000 1.143 87 T CB 0.100 68.890 68.868 -0.130 0.000 0.894 87 T HN 0.175 nan 8.240 nan 0.000 0.451 88 D N 1.486 121.851 120.400 -0.058 0.000 2.120 88 D HA 0.032 4.672 4.640 0.000 0.000 0.202 88 D C 2.027 178.311 176.300 -0.025 0.000 0.972 88 D CA 0.842 54.817 54.000 -0.041 0.000 0.837 88 D CB -0.107 40.673 40.800 -0.034 0.000 0.989 88 D HN 0.501 nan 8.370 nan 0.000 0.469 89 I N -2.443 118.118 120.570 -0.016 0.000 3.339 89 I HA 0.198 4.368 4.170 0.000 0.000 0.285 89 I C 1.757 177.875 176.117 0.002 0.000 1.201 89 I CA 0.515 61.813 61.300 -0.002 0.000 1.434 89 I CB 0.040 38.047 38.000 0.011 0.000 1.152 89 I HN -0.194 nan 8.210 nan 0.000 0.443 90 I N 1.523 122.093 120.570 -0.001 0.000 2.585 90 I HA 0.233 4.403 4.170 0.000 0.000 0.254 90 I C 1.772 177.883 176.117 -0.009 0.000 1.129 90 I CA 1.230 62.533 61.300 0.006 0.000 1.455 90 I CB -0.337 37.671 38.000 0.015 0.000 1.111 90 I HN 0.529 nan 8.210 nan 0.000 0.433 91 G N 1.745 110.529 108.800 -0.027 0.000 2.137 91 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 91 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 91 G C 0.109 174.990 174.900 -0.032 0.000 1.002 91 G CA 0.018 45.100 45.100 -0.030 0.000 0.702 91 G HN 0.235 nan 8.290 nan 0.000 0.515 92 L N 1.070 122.265 121.223 -0.046 0.000 2.485 92 L HA 0.527 4.867 4.340 0.000 0.000 0.275 92 L C 0.676 177.522 176.870 -0.040 0.000 1.207 92 L CA -0.475 54.337 54.840 -0.047 0.000 0.855 92 L CB 0.659 42.667 42.059 -0.084 0.000 1.114 92 L HN 0.259 nan 8.230 nan 0.000 0.485 93 D N 3.405 123.791 120.400 -0.024 0.000 2.586 93 D HA -0.184 4.456 4.640 0.000 0.000 0.234 93 D C 1.207 177.505 176.300 -0.005 0.000 1.132 93 D CA 0.338 54.330 54.000 -0.012 0.000 0.860 93 D CB 0.454 41.254 40.800 -0.001 0.000 1.159 93 D HN 0.640 nan 8.370 nan 0.000 0.490 94 I N 4.056 124.623 120.570 -0.005 0.000 2.530 94 I HA -0.224 3.946 4.170 0.000 0.000 0.257 94 I C 1.454 177.633 176.117 0.103 0.000 1.179 94 I CA 1.216 62.528 61.300 0.019 0.000 1.440 94 I CB -0.284 37.698 38.000 -0.031 0.000 1.087 94 I HN 0.413 nan 8.210 nan 0.000 0.440 95 N N 0.722 119.463 118.700 0.069 0.000 2.521 95 N HA -0.045 4.695 4.740 0.000 0.000 0.188 95 N C 1.000 176.553 175.510 0.072 0.000 1.146 95 N CA 0.598 53.696 53.050 0.080 0.000 0.893 95 N CB 0.118 38.634 38.487 0.048 0.000 0.975 95 N HN 0.593 nan 8.380 nan 0.000 0.451 96 K N -0.507 119.926 120.400 0.055 0.000 2.450 96 K HA 0.191 4.511 4.320 0.000 0.000 0.206 96 K C 1.647 178.245 176.600 -0.003 0.000 1.148 96 K CA -0.010 56.291 56.287 0.023 0.000 1.014 96 K CB 0.484 32.981 32.500 -0.005 0.000 0.966 96 K HN -0.170 nan 8.250 nan 0.000 0.566 97 V N 1.987 121.919 119.914 0.031 0.000 2.278 97 V HA -0.328 3.792 4.120 0.000 0.000 0.251 97 V C 2.355 178.429 176.094 -0.033 0.000 1.062 97 V CA 2.421 64.716 62.300 -0.009 0.000 1.038 97 V CB -0.605 31.278 31.823 0.100 0.000 0.646 97 V HN 0.402 nan 8.190 nan 0.000 0.447 98 H N 0.455 119.522 119.070 -0.004 0.000 2.253 98 H HA -0.154 4.402 4.556 0.000 0.000 0.299 98 H C 2.157 177.440 175.328 -0.076 0.000 1.064 98 H CA 2.259 58.253 56.048 -0.090 0.000 1.264 98 H CB -0.470 29.195 29.762 -0.161 0.000 1.371 98 H HN 0.380 nan 8.280 nan 0.000 0.493 99 D N -0.055 120.283 120.400 -0.104 0.000 2.170 99 D HA -0.207 4.433 4.640 0.000 0.000 0.193 99 D C 2.188 178.397 176.300 -0.152 0.000 1.004 99 D CA 1.740 55.681 54.000 -0.099 0.000 0.860 99 D CB -0.443 40.362 40.800 0.007 0.000 0.931 99 D HN 0.520 nan 8.370 nan 0.000 0.448 100 E N 0.331 120.411 120.200 -0.200 0.000 2.077 100 E HA -0.096 4.254 4.350 0.000 0.000 0.193 100 E C 1.889 178.218 176.600 -0.450 0.000 0.989 100 E CA 1.463 57.674 56.400 -0.315 0.000 0.800 100 E CB -0.277 29.151 29.700 -0.454 0.000 0.746 100 E HN 0.215 nan 8.360 nan 0.000 0.452 101 A N 0.503 123.037 122.820 -0.478 0.000 1.968 101 A HA -0.151 4.169 4.320 0.000 0.000 0.217 101 A C 2.028 179.466 177.584 -0.244 0.000 1.169 101 A CA 1.573 53.322 52.037 -0.481 0.000 0.638 101 A CB -0.589 17.977 19.000 -0.724 0.000 0.812 101 A HN 0.322 nan 8.150 nan 0.000 0.446 102 D N -0.576 119.707 120.400 -0.195 0.000 2.218 102 D HA -0.110 4.530 4.640 0.000 0.000 0.204 102 D C 2.071 178.492 176.300 0.201 0.000 0.976 102 D CA 0.970 55.007 54.000 0.061 0.000 0.853 102 D CB -0.053 40.710 40.800 -0.062 0.000 0.939 102 D HN 0.457 nan 8.370 nan 0.000 0.481 103 R N -1.409 119.190 120.500 0.165 0.000 2.105 103 R HA 0.016 4.356 4.340 0.000 0.000 0.214 103 R C 2.124 178.678 176.300 0.425 0.000 1.091 103 R CA 0.526 56.812 56.100 0.311 0.000 1.007 103 R CB -0.060 30.404 30.300 0.273 0.000 0.912 103 R HN 0.163 nan 8.270 nan 0.000 0.450 104 W N 2.023 123.337 121.300 0.024 0.000 2.381 104 W HA -0.121 4.539 4.660 0.000 0.000 0.301 104 W C 1.823 178.321 176.519 -0.035 0.000 1.205 104 W CA 1.181 58.525 57.345 -0.003 0.000 1.285 104 W CB -0.858 28.580 29.460 -0.036 0.000 1.133 104 W HN 0.272 nan 8.180 nan 0.000 0.521 105 E N -0.828 119.448 120.200 0.126 0.000 2.352 105 E HA -0.263 4.087 4.350 0.000 0.000 0.203 105 E C 1.183 177.642 176.600 -0.235 0.000 1.024 105 E CA 1.851 58.201 56.400 -0.083 0.000 0.842 105 E CB -0.880 28.734 29.700 -0.144 0.000 0.753 105 E HN 0.410 nan 8.360 nan 0.000 0.508 106 H N 0.021 119.151 119.070 0.100 0.000 2.551 106 H HA 0.162 4.719 4.556 0.000 0.000 0.271 106 H C 1.520 176.866 175.328 0.031 0.000 0.984 106 H CA 0.975 57.058 56.048 0.057 0.000 1.164 106 H CB 1.123 30.917 29.762 0.053 0.000 1.437 106 H HN 0.332 nan 8.280 nan 0.000 0.550 107 V N -3.748 116.220 119.914 0.090 0.000 3.411 107 V HA 0.258 4.378 4.120 0.000 0.000 0.287 107 V C 0.688 176.772 176.094 -0.017 0.000 1.543 107 V CA -0.263 62.050 62.300 0.022 0.000 1.028 107 V CB 0.331 32.138 31.823 -0.028 0.000 0.840 107 V HN -0.038 nan 8.190 nan 0.000 0.435 108 M N 2.811 122.412 119.600 0.002 0.000 2.243 108 M HA 0.423 4.903 4.480 0.000 0.000 0.341 108 M C 0.715 177.013 176.300 -0.004 0.000 1.130 108 M CA 0.698 55.997 55.300 -0.002 0.000 1.162 108 M CB 1.425 34.048 32.600 0.039 0.000 1.497 108 M HN 0.602 nan 8.290 nan 0.000 0.456 109 S N 0.542 116.237 115.700 -0.009 0.000 2.730 109 S HA 0.265 4.735 4.470 0.000 0.000 0.284 109 S C 0.249 174.849 174.600 -0.000 0.000 1.153 109 S CA -0.682 57.514 58.200 -0.007 0.000 0.995 109 S CB 1.339 64.531 63.200 -0.013 0.000 1.058 109 S HN 0.654 nan 8.310 nan 0.000 0.552 110 D N 0.446 120.845 120.400 -0.000 0.000 2.149 110 D HA 0.033 4.673 4.640 0.000 0.000 0.201 110 D C 1.761 178.062 176.300 0.003 0.000 0.972 110 D CA 0.839 54.840 54.000 0.002 0.000 0.835 110 D CB -0.100 40.701 40.800 0.002 0.000 0.966 110 D HN 0.562 nan 8.370 nan 0.000 0.476 111 E N 0.280 120.479 120.200 -0.000 0.000 2.077 111 E HA -0.088 4.262 4.350 0.000 0.000 0.193 111 E C 2.127 178.728 176.600 0.001 0.000 0.989 111 E CA 0.322 56.721 56.400 -0.000 0.000 0.800 111 E CB -0.341 29.357 29.700 -0.004 0.000 0.746 111 E HN 0.086 nan 8.360 nan 0.000 0.452 112 V N 0.942 120.856 119.914 0.000 0.000 2.667 112 V HA -0.175 3.945 4.120 0.000 0.000 0.252 112 V C 2.175 178.278 176.094 0.015 0.000 1.065 112 V CA 1.457 63.760 62.300 0.005 0.000 1.083 112 V CB -0.232 31.591 31.823 -0.000 0.000 0.692 112 V HN 0.255 nan 8.190 nan 0.000 0.468 113 E N -0.230 119.979 120.200 0.014 0.000 2.047 113 E HA -0.182 4.168 4.350 0.000 0.000 0.191 113 E C 2.481 179.089 176.600 0.014 0.000 0.987 113 E CA 0.986 57.396 56.400 0.017 0.000 0.799 113 E CB -0.084 29.624 29.700 0.013 0.000 0.752 113 E HN 0.519 nan 8.360 nan 0.000 0.449 114 R N 0.305 120.811 120.500 0.010 0.000 2.120 114 R HA -0.049 4.291 4.340 0.000 0.000 0.234 114 R C 2.233 178.539 176.300 0.009 0.000 1.123 114 R CA 0.695 56.801 56.100 0.009 0.000 0.975 114 R CB -0.065 30.239 30.300 0.006 0.000 0.866 114 R HN 0.002 nan 8.270 nan 0.000 0.446 115 R N 0.683 121.189 120.500 0.010 0.000 2.153 115 R HA 0.042 4.382 4.340 0.000 0.000 0.218 115 R C 2.245 178.553 176.300 0.014 0.000 1.072 115 R CA 0.710 56.816 56.100 0.010 0.000 0.990 115 R CB -0.405 29.900 30.300 0.008 0.000 0.889 115 R HN 0.285 nan 8.270 nan 0.000 0.452 116 L N -0.113 121.121 121.223 0.018 0.000 2.005 116 L HA -0.123 4.217 4.340 0.000 0.000 0.207 116 L C 2.442 179.321 176.870 0.016 0.000 1.072 116 L CA 1.014 55.868 54.840 0.022 0.000 0.744 116 L CB -0.722 41.354 42.059 0.030 0.000 0.895 116 L HN -0.085 nan 8.230 nan 0.000 0.433 117 V N 0.358 120.280 119.914 0.014 0.000 2.278 117 V HA -0.383 3.737 4.120 0.000 0.000 0.251 117 V C 2.630 178.729 176.094 0.009 0.000 1.062 117 V CA 2.052 64.359 62.300 0.011 0.000 1.038 117 V CB -0.496 31.334 31.823 0.011 0.000 0.646 117 V HN 0.432 nan 8.190 nan 0.000 0.447 118 K N -0.825 119.581 120.400 0.009 0.000 2.155 118 K HA -0.078 4.242 4.320 0.000 0.000 0.203 118 K C 1.889 178.493 176.600 0.007 0.000 1.052 118 K CA 1.202 57.494 56.287 0.007 0.000 0.948 118 K CB 0.084 32.588 32.500 0.007 0.000 0.728 118 K HN 0.397 nan 8.250 nan 0.000 0.448 119 V N 1.425 121.344 119.914 0.009 0.000 2.725 119 V HA -0.003 4.117 4.120 0.000 0.000 0.247 119 V C 1.217 177.316 176.094 0.008 0.000 1.058 119 V CA 0.526 62.832 62.300 0.009 0.000 1.080 119 V CB -0.038 31.793 31.823 0.013 0.000 0.713 119 V HN 0.173 nan 8.190 nan 0.000 0.465 120 L N 0.680 121.908 121.223 0.008 0.000 2.395 120 L HA 0.246 4.586 4.340 0.000 0.000 0.269 120 L C 1.665 178.536 176.870 0.001 0.000 1.133 120 L CA -0.048 54.794 54.840 0.004 0.000 0.812 120 L CB 0.597 42.658 42.059 0.005 0.000 1.125 120 L HN 0.038 nan 8.230 nan 0.000 0.452 121 K N 0.907 121.306 120.400 -0.003 0.000 2.044 121 K HA -0.004 4.316 4.320 0.000 0.000 0.204 121 K C -0.158 176.440 176.600 -0.003 0.000 1.049 121 K CA 1.188 57.473 56.287 -0.004 0.000 0.945 121 K CB 0.331 32.826 32.500 -0.007 0.000 0.724 121 K HN 0.549 nan 8.250 nan 0.000 0.440 122 D N 0.705 121.101 120.400 -0.006 0.000 2.481 122 D HA 0.125 4.765 4.640 0.000 0.000 0.246 122 D C 0.119 176.419 176.300 -0.000 0.000 1.109 122 D CA -0.143 53.854 54.000 -0.004 0.000 0.845 122 D CB 2.078 42.872 40.800 -0.010 0.000 1.160 122 D HN -0.049 nan 8.370 nan 0.000 0.534 123 V N 0.563 120.480 119.914 0.005 0.000 3.176 123 V HA 0.115 4.235 4.120 0.000 0.000 0.332 123 V C 1.447 177.551 176.094 0.017 0.000 1.414 123 V CA 0.197 62.504 62.300 0.011 0.000 1.133 123 V CB 0.238 32.068 31.823 0.012 0.000 1.088 123 V HN 0.388 nan 8.190 nan 0.000 0.473 124 S N 0.143 115.852 115.700 0.015 0.000 2.439 124 S HA 0.289 4.759 4.470 0.000 0.000 0.224 124 S C 0.989 175.607 174.600 0.029 0.000 1.029 124 S CA -0.009 58.204 58.200 0.021 0.000 0.946 124 S CB 0.119 63.330 63.200 0.017 0.000 0.797 124 S HN 0.630 nan 8.310 nan 0.000 0.504 125 R N 1.141 121.656 120.500 0.024 0.000 2.807 125 R HA 0.572 4.912 4.340 0.000 0.000 0.276 125 R C -0.365 175.955 176.300 0.033 0.000 0.979 125 R CA -0.191 55.929 56.100 0.034 0.000 0.928 125 R CB 2.117 32.431 30.300 0.024 0.000 1.191 125 R HN 0.396 nan 8.270 nan 0.000 0.471 126 S N 1.288 117.027 115.700 0.064 0.000 2.681 126 S HA 0.328 4.798 4.470 0.000 0.000 0.270 126 S C -1.651 172.953 174.600 0.008 0.000 1.209 126 S CA -1.097 57.150 58.200 0.077 0.000 0.988 126 S CB 0.998 64.310 63.200 0.186 0.000 1.006 126 S HN 0.475 nan 8.310 nan 0.000 0.558 127 P HA 0.050 nan 4.420 nan 0.000 0.236 127 P C 0.060 177.012 177.300 -0.581 0.000 1.172 127 P CA 0.906 63.781 63.100 -0.374 0.000 0.759 127 P CB -0.319 31.055 31.700 -0.544 0.000 0.843 128 F N -1.070 118.886 119.950 0.011 0.000 2.668 128 F HA 0.454 4.981 4.527 -0.000 0.000 0.301 128 F C 1.778 177.586 175.800 0.012 0.000 1.106 128 F CA 0.293 58.299 58.000 0.011 0.000 1.289 128 F CB -0.069 38.941 39.000 0.016 0.000 1.006 128 F HN 0.008 nan 8.300 nan 0.000 0.535 129 G N 0.017 108.881 108.800 0.107 0.000 2.199 129 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 129 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 129 G C 0.288 175.241 174.900 0.088 0.000 0.982 129 G CA -0.325 44.822 45.100 0.078 0.000 0.632 129 G HN 0.296 nan 8.290 nan 0.000 0.529 130 N N 1.846 120.621 118.700 0.125 0.000 2.530 130 N HA 0.452 5.192 4.740 0.000 0.000 0.277 130 N C -2.651 172.917 175.510 0.096 0.000 1.168 130 N CA -0.912 52.205 53.050 0.113 0.000 0.979 130 N CB 1.317 39.887 38.487 0.139 0.000 1.141 130 N HN 0.137 nan 8.380 nan 0.000 0.459 131 P HA 0.292 nan 4.420 nan 0.000 0.277 131 P C -0.304 177.045 177.300 0.083 0.000 1.240 131 P CA -0.158 62.986 63.100 0.074 0.000 0.798 131 P CB 0.882 32.623 31.700 0.068 0.000 0.979 132 I N 3.959 124.567 120.570 0.064 0.000 2.297 132 I HA 0.261 4.431 4.170 0.000 0.000 0.291 132 I C -1.746 174.400 176.117 0.049 0.000 1.033 132 I CA -2.076 59.257 61.300 0.055 0.000 1.253 132 I CB 1.044 39.069 38.000 0.042 0.000 1.396 132 I HN 0.211 nan 8.210 nan 0.000 0.476 133 P HA 0.232 nan 4.420 nan 0.000 0.278 133 P C 0.689 178.004 177.300 0.024 0.000 1.266 133 P CA -0.036 63.099 63.100 0.057 0.000 0.807 133 P CB 1.132 32.896 31.700 0.107 0.000 1.094 134 G N 0.078 108.899 108.800 0.036 0.000 2.196 134 G HA2 -0.309 3.651 3.960 0.000 0.000 0.268 134 G HA3 -0.309 3.651 3.960 0.000 0.000 0.268 134 G C 0.904 175.814 174.900 0.017 0.000 0.975 134 G CA 0.475 45.588 45.100 0.022 0.000 0.648 134 G HN 0.489 nan 8.290 nan 0.000 0.538 135 L N 0.442 121.677 121.223 0.020 0.000 2.261 135 L HA -0.053 4.287 4.340 0.000 0.000 0.216 135 L C 2.616 179.495 176.870 0.016 0.000 1.114 135 L CA 1.935 56.785 54.840 0.017 0.000 0.777 135 L CB -0.353 41.718 42.059 0.019 0.000 0.910 135 L HN 0.441 nan 8.230 nan 0.000 0.440 136 D N -0.788 119.623 120.400 0.019 0.000 2.144 136 D HA -0.195 4.445 4.640 0.000 0.000 0.200 136 D C 1.876 178.185 176.300 0.015 0.000 0.978 136 D CA 0.682 54.692 54.000 0.017 0.000 0.833 136 D CB -0.202 40.610 40.800 0.020 0.000 0.961 136 D HN 0.140 nan 8.370 nan 0.000 0.470 137 E N -0.090 120.120 120.200 0.015 0.000 2.150 137 E HA -0.052 4.298 4.350 0.000 0.000 0.193 137 E C 1.712 178.318 176.600 0.010 0.000 0.985 137 E CA 0.124 56.532 56.400 0.013 0.000 0.814 137 E CB -0.260 29.448 29.700 0.013 0.000 0.752 137 E HN 0.136 nan 8.360 nan 0.000 0.466 138 L N -0.962 120.267 121.223 0.010 0.000 1.921 138 L HA 0.083 4.423 4.340 0.000 0.000 0.219 138 L C 1.270 178.145 176.870 0.008 0.000 1.081 138 L CA 2.301 57.146 54.840 0.008 0.000 0.771 138 L CB -0.945 41.119 42.059 0.009 0.000 0.888 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 G N 0.000 108.805 108.800 0.009 0.000 5.446 139 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G CA 0.000 45.105 45.100 0.008 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925