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 2eyh_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFSKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.014 176.870 0.240 0.000 1.165 7 L CA 0.000 54.959 54.840 0.199 0.000 0.813 7 L CB 0.000 42.166 42.059 0.179 0.000 0.961 8 H N 0.393 119.534 119.070 0.118 0.000 2.851 8 H HA 0.558 5.105 4.556 -0.015 0.000 0.372 8 H C -1.785 173.600 175.328 0.096 0.000 1.158 8 H CA -1.000 55.098 56.048 0.084 0.000 1.159 8 H CB 2.228 32.038 29.762 0.079 0.000 1.757 8 H HN 0.514 nan 8.280 nan 0.000 0.546 9 K N 1.995 122.327 120.400 -0.113 0.000 2.144 9 K HA 0.332 4.643 4.320 -0.016 0.000 0.270 9 K C -0.400 176.087 176.600 -0.188 0.000 1.005 9 K CA -0.415 55.763 56.287 -0.181 0.000 0.932 9 K CB 1.219 33.596 32.500 -0.206 0.000 1.021 9 K HN 0.606 nan 8.250 nan 0.000 0.462 10 E N 2.175 122.300 120.200 -0.124 0.000 2.343 10 E HA 0.300 4.640 4.350 -0.016 0.000 0.270 10 E C -2.587 174.044 176.600 0.051 0.000 0.895 10 E CA -2.361 54.049 56.400 0.016 0.000 0.767 10 E CB 1.814 31.605 29.700 0.152 0.000 1.248 10 E HN 0.329 nan 8.360 nan 0.000 0.440 11 P HA 0.198 nan 4.420 nan 0.000 0.271 11 P C -1.237 176.124 177.300 0.102 0.000 1.218 11 P CA -0.022 63.111 63.100 0.054 0.000 0.780 11 P CB 0.965 32.689 31.700 0.040 0.000 0.901 12 A N 1.814 124.671 122.820 0.061 0.000 2.609 12 A HA 0.725 5.036 4.320 -0.016 0.000 0.291 12 A C -1.015 176.589 177.584 0.034 0.000 1.096 12 A CA -0.441 51.644 52.037 0.080 0.000 0.684 12 A CB 1.120 20.146 19.000 0.043 0.000 1.282 12 A HN 0.401 nan 8.150 nan 0.000 0.412 13 T N 1.291 115.873 114.554 0.047 0.000 2.824 13 T HA 0.497 4.838 4.350 -0.016 0.000 0.282 13 T C -0.378 174.339 174.700 0.028 0.000 0.993 13 T CA -0.367 61.750 62.100 0.029 0.000 0.967 13 T CB 1.157 70.045 68.868 0.033 0.000 0.960 13 T HN 0.826 nan 8.240 nan 0.000 0.441 14 L N 3.881 125.111 121.223 0.011 0.000 2.490 14 L HA 0.285 4.615 4.340 -0.016 0.000 0.274 14 L C 0.481 177.367 176.870 0.026 0.000 1.201 14 L CA 0.680 55.527 54.840 0.011 0.000 0.869 14 L CB -0.088 41.970 42.059 -0.002 0.000 1.123 14 L HN 0.763 nan 8.230 nan 0.000 0.484 15 I N 2.373 122.966 120.570 0.037 0.000 3.136 15 I HA 0.195 4.356 4.170 -0.016 0.000 0.262 15 I C 0.272 176.405 176.117 0.027 0.000 1.132 15 I CA -0.003 61.320 61.300 0.038 0.000 1.450 15 I CB 0.149 38.181 38.000 0.053 0.000 1.315 15 I HN 0.608 nan 8.210 nan 0.000 0.460 16 K N 1.139 121.556 120.400 0.029 0.000 2.570 16 K HA 0.562 4.872 4.320 -0.016 0.000 0.256 16 K C -1.480 175.131 176.600 0.018 0.000 0.939 16 K CA -0.563 55.735 56.287 0.019 0.000 0.833 16 K CB 1.846 34.358 32.500 0.020 0.000 1.318 16 K HN 0.039 nan 8.250 nan 0.000 0.433 17 A N 4.666 127.491 122.820 0.008 0.000 2.401 17 A HA 0.400 4.711 4.320 -0.016 0.000 0.259 17 A C 0.503 178.091 177.584 0.006 0.000 1.103 17 A CA -0.338 51.703 52.037 0.006 0.000 0.789 17 A CB -0.028 18.972 19.000 0.000 0.000 1.035 17 A HN 0.828 nan 8.150 nan 0.000 0.491 18 I N -0.043 120.529 120.570 0.005 0.000 3.718 18 I HA 0.191 4.352 4.170 -0.016 0.000 0.297 18 I C 0.165 176.275 176.117 -0.012 0.000 1.220 18 I CA 0.475 61.773 61.300 -0.004 0.000 1.381 18 I CB 0.468 38.464 38.000 -0.007 0.000 1.238 18 I HN 0.647 nan 8.210 nan 0.000 0.448 19 D N -1.585 118.809 120.400 -0.011 0.000 2.738 19 D HA 0.254 4.884 4.640 -0.016 0.000 0.308 19 D C 0.590 176.887 176.300 -0.004 0.000 1.311 19 D CA 0.186 54.177 54.000 -0.016 0.000 0.799 19 D CB 0.906 41.682 40.800 -0.041 0.000 1.332 19 D HN -0.043 nan 8.370 nan 0.000 0.441 20 G N -0.100 108.698 108.800 -0.003 0.000 2.469 20 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.220 20 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.220 20 G C 0.743 175.644 174.900 0.002 0.000 1.136 20 G CA 1.771 46.877 45.100 0.010 0.000 0.759 20 G HN 0.590 nan 8.290 nan 0.000 0.562 21 D N -1.523 118.866 120.400 -0.018 0.000 2.431 21 D HA 0.158 4.789 4.640 -0.016 0.000 0.213 21 D C 0.256 176.547 176.300 -0.016 0.000 1.130 21 D CA -0.020 53.967 54.000 -0.022 0.000 0.834 21 D CB 0.125 40.901 40.800 -0.040 0.000 0.985 21 D HN 0.066 nan 8.370 nan 0.000 0.504 22 T N 0.095 114.643 114.554 -0.011 0.000 2.971 22 T HA 0.521 4.862 4.350 -0.016 0.000 0.304 22 T C -1.340 173.372 174.700 0.019 0.000 1.038 22 T CA -0.711 61.390 62.100 0.002 0.000 1.007 22 T CB 2.500 71.352 68.868 -0.026 0.000 1.055 22 T HN -0.033 nan 8.240 nan 0.000 0.451 23 V N 2.778 122.723 119.914 0.052 0.000 2.876 23 V HA 0.686 4.797 4.120 -0.016 0.000 0.312 23 V C -1.110 175.048 176.094 0.107 0.000 1.085 23 V CA -0.938 61.395 62.300 0.054 0.000 0.945 23 V CB 2.073 33.910 31.823 0.024 0.000 1.017 23 V HN 0.802 nan 8.190 nan 0.000 0.428 24 K N 5.549 126.001 120.400 0.086 0.000 2.211 24 K HA 0.690 5.001 4.320 -0.016 0.000 0.275 24 K C -1.383 175.295 176.600 0.131 0.000 1.024 24 K CA -0.477 55.881 56.287 0.118 0.000 0.887 24 K CB 0.952 33.495 32.500 0.072 0.000 1.084 24 K HN 0.685 nan 8.250 nan 0.000 0.463 25 L N 3.339 124.691 121.223 0.215 0.000 2.333 25 L HA 0.504 4.834 4.340 -0.016 0.000 0.263 25 L C -0.530 176.472 176.870 0.219 0.000 1.014 25 L CA -1.397 53.548 54.840 0.176 0.000 0.820 25 L CB 1.813 43.931 42.059 0.099 0.000 1.352 25 L HN 0.570 nan 8.230 nan 0.000 0.421 26 M N 2.513 122.210 119.600 0.163 0.000 2.105 26 M HA 0.291 4.761 4.480 -0.016 0.000 0.350 26 M C -1.458 174.988 176.300 0.244 0.000 1.308 26 M CA -0.019 55.382 55.300 0.169 0.000 1.108 26 M CB 0.090 32.749 32.600 0.098 0.000 1.622 26 M HN 0.352 nan 8.290 nan 0.000 0.468 27 Y N 5.600 125.993 120.300 0.155 0.000 2.346 27 Y HA 0.404 4.945 4.550 -0.015 0.000 0.332 27 Y C -0.316 175.674 175.900 0.150 0.000 0.985 27 Y CA -0.784 57.424 58.100 0.179 0.000 1.112 27 Y CB 0.937 39.607 38.460 0.350 0.000 1.170 27 Y HN 0.720 nan 8.280 nan 0.000 0.447 28 K N 4.510 124.646 120.400 -0.441 0.000 3.077 28 K HA -0.208 4.103 4.320 -0.016 0.000 0.264 28 K C 0.946 177.472 176.600 -0.123 0.000 1.008 28 K CA 1.144 57.218 56.287 -0.355 0.000 0.740 28 K CB -1.876 30.316 32.500 -0.514 0.000 1.273 28 K HN 1.547 nan 8.250 nan 0.000 0.477 29 G N -0.927 107.846 108.800 -0.045 0.000 2.184 29 G HA2 -0.379 3.572 3.960 -0.016 0.000 0.264 29 G HA3 -0.379 3.572 3.960 -0.016 0.000 0.264 29 G C 0.077 174.997 174.900 0.033 0.000 0.975 29 G CA 0.848 45.949 45.100 0.001 0.000 0.642 29 G HN 0.461 nan 8.290 nan 0.000 0.536 30 Q N 0.585 120.423 119.800 0.063 0.000 2.274 30 Q HA 0.556 4.887 4.340 -0.016 0.000 0.260 30 Q C -2.464 173.612 176.000 0.127 0.000 0.974 30 Q CA -2.102 53.752 55.803 0.086 0.000 0.876 30 Q CB 2.321 31.114 28.738 0.091 0.000 1.297 30 Q HN 0.169 nan 8.270 nan 0.000 0.446 31 P HA 0.143 nan 4.420 nan 0.000 0.275 31 P C -1.155 176.215 177.300 0.115 0.000 1.227 31 P CA 0.087 63.253 63.100 0.110 0.000 0.781 31 P CB 0.636 32.380 31.700 0.073 0.000 0.906 32 M N 1.210 120.895 119.600 0.143 0.000 2.365 32 M HA 0.238 4.708 4.480 -0.016 0.000 0.287 32 M C -1.147 175.190 176.300 0.061 0.000 1.154 32 M CA -0.332 55.008 55.300 0.067 0.000 0.941 32 M CB 2.291 34.916 32.600 0.043 0.000 1.704 32 M HN 0.131 nan 8.290 nan 0.000 0.479 33 T N 3.735 118.265 114.554 -0.039 0.000 2.780 33 T HA 0.494 4.835 4.350 -0.016 0.000 0.294 33 T C -0.921 173.696 174.700 -0.139 0.000 0.949 33 T CA 0.109 62.202 62.100 -0.011 0.000 1.074 33 T CB 0.048 68.904 68.868 -0.019 0.000 0.910 33 T HN 0.283 nan 8.240 nan 0.000 0.501 34 F N 2.266 122.199 119.950 -0.029 0.000 2.436 34 F HA 0.566 5.083 4.527 -0.016 0.000 0.340 34 F C 0.568 176.334 175.800 -0.057 0.000 1.113 34 F CA -1.151 56.814 58.000 -0.058 0.000 1.022 34 F CB 1.475 40.410 39.000 -0.108 0.000 1.128 34 F HN 0.304 nan 8.300 nan 0.000 0.466 35 R N 3.645 124.193 120.500 0.079 0.000 2.312 35 R HA 0.424 4.755 4.340 -0.016 0.000 0.311 35 R C -1.392 174.925 176.300 0.029 0.000 1.004 35 R CA -0.459 55.661 56.100 0.034 0.000 0.902 35 R CB 0.489 30.794 30.300 0.008 0.000 1.073 35 R HN 0.562 nan 8.270 nan 0.000 0.457 36 L N 6.205 127.430 121.223 0.003 0.000 2.500 36 L HA 0.143 4.473 4.340 -0.016 0.000 0.272 36 L C 0.327 177.171 176.870 -0.044 0.000 1.149 36 L CA 0.187 55.012 54.840 -0.026 0.000 0.897 36 L CB -0.005 42.043 42.059 -0.018 0.000 1.178 36 L HN 0.717 nan 8.230 nan 0.000 0.473 37 L N 5.325 126.474 121.223 -0.122 0.000 2.485 37 L HA -0.013 4.318 4.340 -0.016 0.000 0.275 37 L C 1.204 178.074 176.870 -0.000 0.000 1.207 37 L CA 0.065 54.820 54.840 -0.142 0.000 0.855 37 L CB 0.368 42.127 42.059 -0.501 0.000 1.114 37 L HN 0.629 nan 8.230 nan 0.000 0.485 38 L N 1.983 123.231 121.223 0.042 0.000 4.937 38 L HA -0.188 4.143 4.340 -0.016 0.000 0.422 38 L C -0.274 176.620 176.870 0.040 0.000 1.059 38 L CA 0.361 55.248 54.840 0.077 0.000 1.111 38 L CB -1.843 40.318 42.059 0.170 0.000 2.033 38 L HN 0.547 nan 8.230 nan 0.000 0.708 39 V N -4.131 115.791 119.914 0.013 0.000 2.735 39 V HA 0.739 4.850 4.120 -0.016 0.000 0.310 39 V C -0.384 175.685 176.094 -0.043 0.000 1.061 39 V CA -0.693 61.600 62.300 -0.013 0.000 0.913 39 V CB 2.717 34.534 31.823 -0.010 0.000 1.005 39 V HN 0.091 nan 8.190 nan 0.000 0.428 40 D N 3.510 123.870 120.400 -0.066 0.000 2.381 40 D HA 0.502 5.133 4.640 -0.016 0.000 0.235 40 D C 0.054 176.302 176.300 -0.085 0.000 1.068 40 D CA 0.101 54.048 54.000 -0.088 0.000 0.832 40 D CB 2.183 42.906 40.800 -0.129 0.000 1.101 40 D HN 0.993 nan 8.370 nan 0.000 0.515 41 T N -0.343 114.166 114.554 -0.075 0.000 2.943 41 T HA 0.607 4.948 4.350 -0.016 0.000 0.284 41 T C -2.580 172.080 174.700 -0.067 0.000 1.015 41 T CA -2.059 59.995 62.100 -0.077 0.000 1.042 41 T CB 1.642 70.476 68.868 -0.057 0.000 1.055 41 T HN -0.029 nan 8.240 nan 0.000 0.500 42 P HA 0.304 nan 4.420 nan 0.000 0.269 42 P C -0.415 176.869 177.300 -0.026 0.000 1.209 42 P CA -0.204 62.876 63.100 -0.032 0.000 0.776 42 P CB 0.387 32.088 31.700 0.001 0.000 0.876 43 E N -0.206 119.979 120.200 -0.024 0.000 2.232 43 E HA 0.304 4.645 4.350 -0.016 0.000 0.264 43 E C 0.754 177.346 176.600 -0.014 0.000 0.973 43 E CA -0.499 55.883 56.400 -0.030 0.000 0.849 43 E CB 1.071 30.739 29.700 -0.053 0.000 1.198 43 E HN 0.450 nan 8.360 nan 0.000 0.407 44 T N -1.610 112.933 114.554 -0.018 0.000 3.034 44 T HA 0.143 4.483 4.350 -0.016 0.000 0.248 44 T C 0.527 175.226 174.700 -0.001 0.000 1.040 44 T CA 0.072 62.167 62.100 -0.009 0.000 1.107 44 T CB 0.150 69.013 68.868 -0.010 0.000 0.932 44 T HN 0.078 nan 8.240 nan 0.000 0.474 45 K N 1.875 122.265 120.400 -0.016 0.000 2.299 45 K HA 0.491 4.802 4.320 -0.016 0.000 0.268 45 K C -1.513 175.116 176.600 0.049 0.000 1.075 45 K CA -0.495 55.790 56.287 -0.004 0.000 0.936 45 K CB 0.386 32.856 32.500 -0.049 0.000 1.228 45 K HN 0.285 nan 8.250 nan 0.000 0.454 46 H N 1.731 120.780 119.070 -0.034 0.000 5.750 46 H HA -0.007 4.538 4.556 -0.017 0.000 0.829 46 H C -2.453 172.860 175.328 -0.025 0.000 1.986 46 H CA -1.275 54.753 56.048 -0.034 0.000 1.485 46 H CB 0.401 30.140 29.762 -0.038 0.000 4.284 46 H HN 0.387 nan 8.280 nan 0.000 0.612 47 P HA -0.161 nan 4.420 nan 0.000 0.231 47 P C 1.195 178.460 177.300 -0.059 0.000 1.158 47 P CA 0.866 63.949 63.100 -0.029 0.000 0.763 47 P CB 0.285 31.961 31.700 -0.040 0.000 0.805 48 K N 1.378 121.709 120.400 -0.115 0.000 2.107 48 K HA -0.200 4.111 4.320 -0.016 0.000 0.211 48 K C 1.620 178.198 176.600 -0.037 0.000 1.049 48 K CA 1.639 57.867 56.287 -0.098 0.000 0.927 48 K CB -0.463 31.961 32.500 -0.127 0.000 0.714 48 K HN 0.209 nan 8.250 nan 0.000 0.452 49 K N -1.341 119.053 120.400 -0.011 0.000 2.556 49 K HA 0.296 4.607 4.320 -0.016 0.000 0.201 49 K C 1.163 177.762 176.600 -0.002 0.000 1.423 49 K CA 0.211 56.496 56.287 -0.004 0.000 1.010 49 K CB 1.541 34.043 32.500 0.003 0.000 1.409 49 K HN 0.375 nan 8.250 nan 0.000 0.538 50 G N 1.483 110.290 108.800 0.013 0.000 2.952 50 G HA2 -0.228 3.723 3.960 -0.016 0.000 0.226 50 G HA3 -0.228 3.723 3.960 -0.016 0.000 0.226 50 G C -0.825 174.083 174.900 0.012 0.000 1.462 50 G CA -0.261 44.846 45.100 0.013 0.000 1.157 50 G HN -0.021 nan 8.290 nan 0.000 0.544 51 V N 3.317 123.228 119.914 -0.004 0.000 2.218 51 V HA 0.391 4.501 4.120 -0.016 0.000 0.261 51 V C 0.602 176.683 176.094 -0.023 0.000 1.142 51 V CA -0.167 62.126 62.300 -0.012 0.000 0.965 51 V CB 0.069 31.881 31.823 -0.019 0.000 1.190 51 V HN 0.575 nan 8.190 nan 0.000 0.478 52 E N 2.050 122.240 120.200 -0.016 0.000 2.447 52 E HA 0.059 4.400 4.350 -0.016 0.000 0.259 52 E C 0.199 176.772 176.600 -0.044 0.000 1.196 52 E CA -0.458 55.928 56.400 -0.024 0.000 0.995 52 E CB 0.633 30.326 29.700 -0.012 0.000 0.974 52 E HN 0.418 nan 8.360 nan 0.000 0.465 53 K N 1.333 121.694 120.400 -0.064 0.000 2.378 53 K HA -0.029 4.282 4.320 -0.016 0.000 0.288 53 K C -1.248 175.310 176.600 -0.070 0.000 1.057 53 K CA 0.227 56.421 56.287 -0.154 0.000 0.971 53 K CB -0.238 32.155 32.500 -0.179 0.000 0.975 53 K HN 0.623 nan 8.250 nan 0.000 0.475 54 Y N 1.073 121.331 120.300 -0.069 0.000 4.911 54 Y HA -0.232 4.313 4.550 -0.008 0.000 0.278 54 Y C 1.362 177.221 175.900 -0.068 0.000 0.869 54 Y CA 1.020 59.073 58.100 -0.078 0.000 1.736 54 Y CB -1.826 36.563 38.460 -0.118 0.000 1.151 54 Y HN 0.756 nan 8.280 nan 0.000 0.489 55 G N 0.369 109.195 108.800 0.043 0.000 2.453 55 G HA2 -0.194 3.757 3.960 -0.016 0.000 0.215 55 G HA3 -0.194 3.757 3.960 -0.016 0.000 0.215 55 G C -0.516 174.395 174.900 0.019 0.000 1.201 55 G CA 1.673 46.783 45.100 0.017 0.000 0.784 55 G HN 0.373 nan 8.290 nan 0.000 0.545 56 P HA -0.041 nan 4.420 nan 0.000 0.216 56 P C 1.464 178.788 177.300 0.041 0.000 1.150 56 P CA 1.383 64.490 63.100 0.012 0.000 0.837 56 P CB 0.048 31.744 31.700 -0.008 0.000 0.786 57 E N -0.522 119.714 120.200 0.060 0.000 2.072 57 E HA -0.099 4.242 4.350 -0.016 0.000 0.191 57 E C 2.159 178.822 176.600 0.105 0.000 0.985 57 E CA 1.440 57.901 56.400 0.101 0.000 0.801 57 E CB -1.033 28.766 29.700 0.166 0.000 0.750 57 E HN 0.118 nan 8.360 nan 0.000 0.452 58 A N 0.202 123.065 122.820 0.070 0.000 1.898 58 A HA -0.184 4.126 4.320 -0.016 0.000 0.216 58 A C 2.291 179.933 177.584 0.097 0.000 1.181 58 A CA 1.782 53.844 52.037 0.043 0.000 0.620 58 A CB -0.782 18.214 19.000 -0.007 0.000 0.819 58 A HN 0.249 nan 8.150 nan 0.000 0.442 59 S N -0.343 115.397 115.700 0.067 0.000 2.356 59 S HA -0.048 4.413 4.470 -0.016 0.000 0.223 59 S C 2.208 176.851 174.600 0.072 0.000 1.032 59 S CA 1.590 59.823 58.200 0.056 0.000 1.005 59 S CB -0.493 62.723 63.200 0.027 0.000 0.867 59 S HN 0.814 nan 8.310 nan 0.000 0.449 60 A N 0.429 123.298 122.820 0.081 0.000 1.908 60 A HA -0.032 4.278 4.320 -0.016 0.000 0.218 60 A C 1.998 179.638 177.584 0.094 0.000 1.181 60 A CA 1.646 53.727 52.037 0.072 0.000 0.627 60 A CB -1.090 17.952 19.000 0.071 0.000 0.818 60 A HN 0.676 nan 8.150 nan 0.000 0.445 61 F N 1.368 121.315 119.950 -0.004 0.000 2.102 61 F HA -0.183 4.336 4.527 -0.014 0.000 0.298 61 F C 2.627 178.418 175.800 -0.015 0.000 1.105 61 F CA 2.092 60.087 58.000 -0.009 0.000 1.239 61 F CB -0.159 38.835 39.000 -0.010 0.000 0.991 61 F HN 0.223 nan 8.300 nan 0.000 0.474 62 S N 0.252 116.076 115.700 0.207 0.000 2.382 62 S HA -0.230 4.231 4.470 -0.016 0.000 0.228 62 S C 1.938 176.529 174.600 -0.015 0.000 1.027 62 S CA 1.399 59.651 58.200 0.087 0.000 0.991 62 S CB -0.464 62.788 63.200 0.086 0.000 0.823 62 S HN 0.407 nan 8.310 nan 0.000 0.469 63 K N 1.632 122.030 120.400 -0.004 0.000 2.009 63 K HA -0.190 4.121 4.320 -0.016 0.000 0.210 63 K C 1.778 178.342 176.600 -0.059 0.000 1.049 63 K CA 1.334 57.608 56.287 -0.023 0.000 0.929 63 K CB -0.071 32.425 32.500 -0.007 0.000 0.714 63 K HN 0.047 nan 8.250 nan 0.000 0.440 64 K N 0.707 121.051 120.400 -0.093 0.000 2.057 64 K HA -0.173 4.137 4.320 -0.016 0.000 0.207 64 K C 2.115 178.624 176.600 -0.150 0.000 1.049 64 K CA 1.713 57.929 56.287 -0.119 0.000 0.931 64 K CB -0.553 31.858 32.500 -0.149 0.000 0.714 64 K HN 0.377 nan 8.250 nan 0.000 0.440 65 M N 1.335 120.803 119.600 -0.221 0.000 2.080 65 M HA -0.179 4.291 4.480 -0.016 0.000 0.260 65 M C 1.990 178.221 176.300 -0.115 0.000 1.068 65 M CA 1.744 56.916 55.300 -0.214 0.000 1.109 65 M CB -0.011 32.421 32.600 -0.279 0.000 1.342 65 M HN 0.006 nan 8.290 nan 0.000 0.405 66 V N -2.622 117.242 119.914 -0.084 0.000 2.719 66 V HA -0.074 4.037 4.120 -0.016 0.000 0.252 66 V C 1.643 177.710 176.094 -0.046 0.000 1.065 66 V CA 1.592 63.858 62.300 -0.056 0.000 1.086 66 V CB -1.158 30.639 31.823 -0.044 0.000 0.700 66 V HN 0.509 nan 8.190 nan 0.000 0.467 67 E N 1.149 121.319 120.200 -0.050 0.000 2.152 67 E HA -0.084 4.256 4.350 -0.016 0.000 0.192 67 E C 1.268 177.845 176.600 -0.039 0.000 0.983 67 E CA 1.130 57.507 56.400 -0.038 0.000 0.818 67 E CB -0.181 29.498 29.700 -0.035 0.000 0.758 67 E HN 0.610 nan 8.360 nan 0.000 0.467 68 N N 0.488 119.156 118.700 -0.053 0.000 2.314 68 N HA 0.101 4.831 4.740 -0.016 0.000 0.200 68 N C -0.320 175.166 175.510 -0.040 0.000 1.135 68 N CA 0.043 53.065 53.050 -0.047 0.000 0.835 68 N CB 0.677 39.129 38.487 -0.059 0.000 0.989 68 N HN 0.002 nan 8.380 nan 0.000 0.478 69 A N 0.729 123.527 122.820 -0.037 0.000 2.316 69 A HA 0.256 4.566 4.320 -0.016 0.000 0.284 69 A C 1.139 178.712 177.584 -0.018 0.000 1.115 69 A CA -0.423 51.597 52.037 -0.028 0.000 0.812 69 A CB 0.925 19.909 19.000 -0.026 0.000 1.064 69 A HN 0.109 nan 8.150 nan 0.000 0.489 70 K N 0.664 121.056 120.400 -0.013 0.000 2.167 70 K HA 0.030 4.340 4.320 -0.016 0.000 0.203 70 K C -0.119 176.478 176.600 -0.006 0.000 1.052 70 K CA 1.000 57.282 56.287 -0.009 0.000 0.956 70 K CB -0.008 32.487 32.500 -0.008 0.000 0.735 70 K HN 0.558 nan 8.250 nan 0.000 0.451 71 K N 0.955 121.352 120.400 -0.005 0.000 2.482 71 K HA 0.384 4.694 4.320 -0.016 0.000 0.251 71 K C -1.158 175.442 176.600 0.000 0.000 0.936 71 K CA -0.512 55.774 56.287 -0.002 0.000 0.791 71 K CB 2.253 34.752 32.500 -0.002 0.000 1.213 71 K HN -0.138 nan 8.250 nan 0.000 0.428 72 I N 2.566 123.134 120.570 -0.004 0.000 2.441 72 I HA 0.376 4.536 4.170 -0.016 0.000 0.295 72 I C -0.241 175.869 176.117 -0.012 0.000 0.994 72 I CA -0.542 60.751 61.300 -0.011 0.000 1.144 72 I CB 1.693 39.671 38.000 -0.037 0.000 1.314 72 I HN 0.671 nan 8.210 nan 0.000 0.445 73 E N 3.969 124.172 120.200 0.005 0.000 2.317 73 E HA 0.607 4.948 4.350 -0.016 0.000 0.270 73 E C -1.089 175.492 176.600 -0.033 0.000 0.885 73 E CA -0.802 55.591 56.400 -0.012 0.000 0.760 73 E CB 3.375 33.058 29.700 -0.027 0.000 1.227 73 E HN 0.446 nan 8.360 nan 0.000 0.434 74 V N -0.873 118.958 119.914 -0.138 0.000 2.628 74 V HA 0.608 4.718 4.120 -0.016 0.000 0.306 74 V C -0.590 175.382 176.094 -0.204 0.000 1.045 74 V CA -0.609 61.504 62.300 -0.312 0.000 0.905 74 V CB 1.774 33.134 31.823 -0.770 0.000 0.997 74 V HN 0.787 nan 8.190 nan 0.000 0.436 75 E N 3.359 123.492 120.200 -0.112 0.000 2.235 75 E HA 0.469 4.809 4.350 -0.016 0.000 0.252 75 E C -1.354 175.253 176.600 0.012 0.000 0.886 75 E CA -0.650 55.787 56.400 0.062 0.000 0.767 75 E CB 1.131 31.083 29.700 0.419 0.000 1.205 75 E HN 0.715 nan 8.360 nan 0.000 0.421 76 F N 2.062 122.070 119.950 0.098 0.000 2.450 76 F HA 0.106 4.624 4.527 -0.015 0.000 0.339 76 F C 1.386 177.271 175.800 0.142 0.000 1.146 76 F CA 0.098 58.149 58.000 0.084 0.000 1.267 76 F CB 0.564 39.607 39.000 0.072 0.000 1.178 76 F HN 0.469 nan 8.300 nan 0.000 0.585 77 D N 0.715 121.291 120.400 0.292 0.000 2.507 77 D HA 0.175 4.806 4.640 -0.016 0.000 0.280 77 D C 0.775 177.190 176.300 0.192 0.000 1.219 77 D CA -0.224 53.925 54.000 0.248 0.000 1.085 77 D CB 0.926 41.837 40.800 0.186 0.000 1.134 77 D HN 0.406 nan 8.370 nan 0.000 0.583 78 K N -0.695 119.789 120.400 0.140 0.000 2.365 78 K HA 0.166 4.477 4.320 -0.016 0.000 0.197 78 K C 1.075 177.721 176.600 0.077 0.000 1.042 78 K CA 0.184 56.532 56.287 0.102 0.000 0.987 78 K CB 0.374 32.923 32.500 0.081 0.000 0.779 78 K HN 0.306 nan 8.250 nan 0.000 0.484 79 G N 1.028 109.876 108.800 0.079 0.000 2.945 79 G HA2 0.037 3.987 3.960 -0.016 0.000 0.156 79 G HA3 0.037 3.987 3.960 -0.016 0.000 0.156 79 G C -0.829 174.093 174.900 0.037 0.000 1.375 79 G CA -0.440 44.693 45.100 0.056 0.000 1.039 79 G HN 0.201 nan 8.290 nan 0.000 0.586 80 Q N -0.519 119.296 119.800 0.025 0.000 2.373 80 Q HA 0.355 4.686 4.340 -0.016 0.000 0.255 80 Q C 0.185 176.193 176.000 0.013 0.000 0.980 80 Q CA -0.152 55.650 55.803 -0.002 0.000 0.882 80 Q CB 1.188 29.916 28.738 -0.017 0.000 1.249 80 Q HN 0.488 nan 8.270 nan 0.000 0.438 81 R N 0.595 121.077 120.500 -0.030 0.000 2.397 81 R HA 0.139 4.469 4.340 -0.016 0.000 0.241 81 R C -0.009 176.309 176.300 0.030 0.000 0.914 81 R CA 0.647 56.749 56.100 0.003 0.000 1.071 81 R CB 0.902 31.009 30.300 -0.323 0.000 1.116 81 R HN 0.860 nan 8.270 nan 0.000 0.524 82 T N -1.303 113.238 114.554 -0.023 0.000 2.906 82 T HA 0.350 4.691 4.350 -0.016 0.000 0.295 82 T C -0.828 173.853 174.700 -0.032 0.000 1.075 82 T CA -1.134 60.946 62.100 -0.034 0.000 1.005 82 T CB 2.364 71.195 68.868 -0.062 0.000 1.136 82 T HN 0.006 nan 8.240 nan 0.000 0.498 83 D N 0.182 120.568 120.400 -0.023 0.000 2.487 83 D HA 0.265 4.895 4.640 -0.016 0.000 0.262 83 D C 1.260 177.521 176.300 -0.065 0.000 1.130 83 D CA -1.060 52.925 54.000 -0.026 0.000 1.038 83 D CB 0.876 41.696 40.800 0.033 0.000 1.142 83 D HN 0.767 nan 8.370 nan 0.000 0.575 84 K N -1.011 119.301 120.400 -0.146 0.000 2.442 84 K HA -0.167 4.144 4.320 -0.016 0.000 0.198 84 K C 0.605 176.986 176.600 -0.364 0.000 1.044 84 K CA 1.144 57.261 56.287 -0.285 0.000 0.948 84 K CB -0.523 31.734 32.500 -0.406 0.000 0.762 84 K HN 0.434 nan 8.250 nan 0.000 0.472 85 Y N 0.196 120.473 120.300 -0.038 0.000 2.485 85 Y HA 0.254 4.795 4.550 -0.015 0.000 0.260 85 Y C 1.393 177.267 175.900 -0.044 0.000 1.173 85 Y CA 0.088 58.168 58.100 -0.034 0.000 1.252 85 Y CB 1.152 39.594 38.460 -0.030 0.000 1.123 85 Y HN 0.338 nan 8.280 nan 0.000 0.524 86 G N 0.808 109.632 108.800 0.040 0.000 2.176 86 G HA2 -0.277 3.674 3.960 -0.016 0.000 0.253 86 G HA3 -0.277 3.674 3.960 -0.016 0.000 0.253 86 G C 0.252 175.131 174.900 -0.036 0.000 0.979 86 G CA -0.471 44.627 45.100 -0.003 0.000 0.641 86 G HN 0.303 nan 8.290 nan 0.000 0.530 87 R N 0.691 121.181 120.500 -0.016 0.000 2.390 87 R HA 0.473 4.804 4.340 -0.016 0.000 0.291 87 R C 1.195 177.392 176.300 -0.172 0.000 1.070 87 R CA 0.088 56.129 56.100 -0.099 0.000 1.014 87 R CB 0.746 31.025 30.300 -0.034 0.000 1.007 87 R HN 0.312 nan 8.270 nan 0.000 0.466 88 G N 2.882 111.429 108.800 -0.422 0.000 2.414 88 G HA2 0.103 4.054 3.960 -0.016 0.000 0.236 88 G HA3 0.103 4.054 3.960 -0.016 0.000 0.236 88 G C -0.232 174.613 174.900 -0.091 0.000 1.293 88 G CA -0.407 44.431 45.100 -0.436 0.000 0.869 88 G HN 0.400 nan 8.290 nan 0.000 0.556 89 L N 2.027 123.319 121.223 0.114 0.000 2.294 89 L HA 0.657 4.988 4.340 -0.016 0.000 0.283 89 L C 0.395 177.284 176.870 0.031 0.000 1.015 89 L CA -0.354 54.529 54.840 0.073 0.000 0.831 89 L CB 1.190 43.280 42.059 0.053 0.000 1.217 89 L HN 0.743 nan 8.230 nan 0.000 0.420 90 A N 2.630 125.389 122.820 -0.102 0.000 2.599 90 A HA 0.712 5.023 4.320 -0.016 0.000 0.290 90 A C -1.916 175.436 177.584 -0.387 0.000 1.101 90 A CA -0.539 51.319 52.037 -0.300 0.000 0.674 90 A CB 1.007 19.771 19.000 -0.393 0.000 1.277 90 A HN 0.404 nan 8.150 nan 0.000 0.419 91 Y N 0.918 121.184 120.300 -0.057 0.000 2.336 91 Y HA 0.514 5.054 4.550 -0.016 0.000 0.335 91 Y C 0.432 176.200 175.900 -0.221 0.000 1.046 91 Y CA -0.524 57.513 58.100 -0.104 0.000 1.198 91 Y CB 0.780 39.256 38.460 0.026 0.000 1.182 91 Y HN 0.330 nan 8.280 nan 0.000 0.502 92 I N 4.418 124.879 120.570 -0.180 0.000 2.412 92 I HA 0.246 4.407 4.170 -0.016 0.000 0.296 92 I C -0.833 175.117 176.117 -0.278 0.000 0.987 92 I CA -1.402 59.779 61.300 -0.197 0.000 1.180 92 I CB 0.984 38.874 38.000 -0.183 0.000 1.340 92 I HN 0.552 nan 8.210 nan 0.000 0.455 93 Y N 3.570 123.827 120.300 -0.071 0.000 2.341 93 Y HA 0.625 5.166 4.550 -0.014 0.000 0.338 93 Y C 0.347 176.214 175.900 -0.055 0.000 0.965 93 Y CA -0.874 57.198 58.100 -0.047 0.000 1.108 93 Y CB 2.049 40.483 38.460 -0.043 0.000 1.180 93 Y HN 0.633 nan 8.280 nan 0.000 0.458 94 A N 2.611 125.477 122.820 0.077 0.000 2.273 94 A HA 0.473 4.784 4.320 -0.016 0.000 0.315 94 A C -0.431 177.176 177.584 0.037 0.000 1.256 94 A CA -0.740 51.313 52.037 0.027 0.000 0.851 94 A CB 0.090 19.078 19.000 -0.020 0.000 1.172 94 A HN 0.899 nan 8.150 nan 0.000 0.508 95 D N 2.174 122.590 120.400 0.028 0.000 2.704 95 D HA -0.217 4.413 4.640 -0.016 0.000 0.232 95 D C 1.252 177.575 176.300 0.039 0.000 1.183 95 D CA 2.483 56.496 54.000 0.021 0.000 0.647 95 D CB -1.130 39.673 40.800 0.005 0.000 1.013 95 D HN 1.822 nan 8.370 nan 0.000 0.415 96 G N -0.596 108.244 108.800 0.067 0.000 2.205 96 G HA2 -0.371 3.579 3.960 -0.016 0.000 0.261 96 G HA3 -0.371 3.579 3.960 -0.016 0.000 0.261 96 G C 0.304 175.310 174.900 0.177 0.000 0.980 96 G CA 0.719 45.862 45.100 0.073 0.000 0.632 96 G HN 0.493 nan 8.290 nan 0.000 0.533 97 K N 0.313 120.812 120.400 0.167 0.000 2.235 97 K HA 0.598 4.909 4.320 -0.016 0.000 0.266 97 K C 0.320 176.960 176.600 0.065 0.000 0.980 97 K CA -0.727 55.636 56.287 0.128 0.000 0.849 97 K CB 1.608 34.143 32.500 0.058 0.000 1.098 97 K HN 0.188 nan 8.250 nan 0.000 0.445 98 M N 4.569 124.139 119.600 -0.051 0.000 2.251 98 M HA -0.019 4.452 4.480 -0.016 0.000 0.346 98 M C 0.654 176.844 176.300 -0.183 0.000 1.499 98 M CA 0.027 55.083 55.300 -0.406 0.000 1.128 98 M CB 0.740 33.034 32.600 -0.510 0.000 1.809 98 M HN 0.542 nan 8.290 nan 0.000 0.464 99 V N 4.901 124.714 119.914 -0.169 0.000 2.407 99 V HA -0.303 3.807 4.120 -0.016 0.000 0.248 99 V C 1.628 177.713 176.094 -0.015 0.000 1.055 99 V CA 2.157 64.434 62.300 -0.039 0.000 1.049 99 V CB -1.029 30.771 31.823 -0.038 0.000 0.662 99 V HN 0.825 nan 8.190 nan 0.000 0.455 100 N N 0.251 118.914 118.700 -0.062 0.000 2.104 100 N HA -0.184 4.547 4.740 -0.016 0.000 0.190 100 N C 1.894 177.381 175.510 -0.038 0.000 1.024 100 N CA 1.393 54.431 53.050 -0.019 0.000 0.853 100 N CB -0.372 38.143 38.487 0.047 0.000 1.008 100 N HN 0.492 nan 8.380 nan 0.000 0.424 101 E N 0.894 121.048 120.200 -0.077 0.000 2.072 101 E HA -0.040 4.300 4.350 -0.016 0.000 0.191 101 E C 1.780 178.339 176.600 -0.069 0.000 0.985 101 E CA 0.940 57.272 56.400 -0.114 0.000 0.801 101 E CB -0.139 29.476 29.700 -0.142 0.000 0.750 101 E HN 0.313 nan 8.360 nan 0.000 0.452 102 A N 1.746 124.568 122.820 0.003 0.000 1.908 102 A HA -0.154 4.156 4.320 -0.016 0.000 0.218 102 A C 2.326 179.883 177.584 -0.045 0.000 1.181 102 A CA 1.083 53.167 52.037 0.079 0.000 0.627 102 A CB -0.578 18.579 19.000 0.261 0.000 0.818 102 A HN 0.291 nan 8.150 nan 0.000 0.445 103 L N -0.414 120.772 121.223 -0.062 0.000 2.083 103 L HA -0.140 4.190 4.340 -0.016 0.000 0.209 103 L C 2.579 179.318 176.870 -0.218 0.000 1.083 103 L CA 1.494 56.188 54.840 -0.243 0.000 0.752 103 L CB -1.097 40.894 42.059 -0.113 0.000 0.899 103 L HN 0.285 nan 8.230 nan 0.000 0.433 104 V N -0.497 119.346 119.914 -0.119 0.000 2.407 104 V HA -0.182 3.929 4.120 -0.016 0.000 0.245 104 V C 2.647 178.703 176.094 -0.064 0.000 1.041 104 V CA 1.116 63.374 62.300 -0.070 0.000 1.040 104 V CB -0.493 31.299 31.823 -0.052 0.000 0.671 104 V HN 0.344 nan 8.190 nan 0.000 0.455 105 R N 0.659 121.105 120.500 -0.091 0.000 2.127 105 R HA -0.139 4.192 4.340 -0.016 0.000 0.238 105 R C 1.987 178.241 176.300 -0.076 0.000 1.134 105 R CA 1.494 57.551 56.100 -0.071 0.000 0.975 105 R CB -0.460 29.809 30.300 -0.053 0.000 0.865 105 R HN 0.404 nan 8.270 nan 0.000 0.447 106 Q N -0.667 119.037 119.800 -0.160 0.000 2.365 106 Q HA 0.204 4.535 4.340 -0.016 0.000 0.203 106 Q C 0.535 176.423 176.000 -0.187 0.000 0.929 106 Q CA 0.749 56.427 55.803 -0.209 0.000 0.948 106 Q CB 0.414 28.878 28.738 -0.457 0.000 1.043 106 Q HN 0.571 nan 8.270 nan 0.000 0.505 107 G N 1.202 109.943 108.800 -0.099 0.000 2.198 107 G HA2 -0.263 3.688 3.960 -0.016 0.000 0.260 107 G HA3 -0.263 3.688 3.960 -0.016 0.000 0.260 107 G C 0.493 175.187 174.900 -0.343 0.000 1.025 107 G CA 0.450 45.493 45.100 -0.095 0.000 0.769 107 G HN 0.432 nan 8.290 nan 0.000 0.507 108 L N -0.671 120.361 121.223 -0.318 0.000 2.728 108 L HA 0.643 4.974 4.340 -0.016 0.000 0.238 108 L C 1.108 177.833 176.870 -0.242 0.000 1.143 108 L CA 0.611 55.252 54.840 -0.332 0.000 0.937 108 L CB 0.291 42.129 42.059 -0.369 0.000 1.225 108 L HN 0.595 nan 8.230 nan 0.000 0.507 109 A N -0.025 122.675 122.820 -0.201 0.000 2.604 109 A HA 0.643 4.954 4.320 -0.016 0.000 0.295 109 A C -1.157 176.380 177.584 -0.078 0.000 1.067 109 A CA -0.742 51.214 52.037 -0.136 0.000 0.683 109 A CB 1.466 20.410 19.000 -0.094 0.000 1.281 109 A HN 0.012 nan 8.150 nan 0.000 0.407 110 K N 0.631 120.995 120.400 -0.061 0.000 2.123 110 K HA 0.621 4.932 4.320 -0.016 0.000 0.248 110 K C -0.631 175.987 176.600 0.030 0.000 0.969 110 K CA -0.844 55.472 56.287 0.048 0.000 0.882 110 K CB 1.794 34.316 32.500 0.036 0.000 1.080 110 K HN 0.341 nan 8.250 nan 0.000 0.441 111 V N 2.284 122.236 119.914 0.065 0.000 2.479 111 V HA 0.071 4.181 4.120 -0.016 0.000 0.281 111 V C 0.692 176.789 176.094 0.007 0.000 1.031 111 V CA -0.197 62.124 62.300 0.035 0.000 1.038 111 V CB 0.457 32.307 31.823 0.044 0.000 0.981 111 V HN 0.913 nan 8.190 nan 0.000 0.478 112 A N 5.363 128.163 122.820 -0.034 0.000 2.325 112 A HA 0.431 4.742 4.320 -0.016 0.000 0.260 112 A C -0.175 177.362 177.584 -0.078 0.000 1.133 112 A CA -0.285 51.675 52.037 -0.129 0.000 0.801 112 A CB 0.059 18.999 19.000 -0.099 0.000 1.092 112 A HN 0.743 nan 8.150 nan 0.000 0.504 113 Y N -0.543 119.702 120.300 -0.091 0.000 2.442 113 Y HA 0.350 4.891 4.550 -0.016 0.000 0.330 113 Y C 0.321 175.940 175.900 -0.469 0.000 1.129 113 Y CA -0.626 57.330 58.100 -0.240 0.000 1.365 113 Y CB 0.393 38.699 38.460 -0.256 0.000 1.233 113 Y HN 0.250 nan 8.280 nan 0.000 0.529 114 V N 4.436 124.195 119.914 -0.258 0.000 2.481 114 V HA 0.177 4.288 4.120 -0.016 0.000 0.286 114 V C -0.752 175.116 176.094 -0.376 0.000 1.042 114 V CA -1.091 61.057 62.300 -0.253 0.000 0.928 114 V CB 0.668 32.458 31.823 -0.056 0.000 0.986 114 V HN 0.567 nan 8.190 nan 0.000 0.462 115 Y N 3.321 123.672 120.300 0.086 0.000 2.402 115 Y HA 0.416 4.957 4.550 -0.016 0.000 0.332 115 Y C 0.712 176.646 175.900 0.057 0.000 0.960 115 Y CA -0.807 57.333 58.100 0.067 0.000 1.228 115 Y CB 1.041 39.538 38.460 0.062 0.000 1.120 115 Y HN 0.505 nan 8.280 nan 0.000 0.491 116 K N 4.301 124.800 120.400 0.164 0.000 2.380 116 K HA 0.081 4.392 4.320 -0.016 0.000 0.267 116 K C -1.786 174.884 176.600 0.116 0.000 0.990 116 K CA -1.291 55.065 56.287 0.115 0.000 0.946 116 K CB 0.475 33.023 32.500 0.080 0.000 0.937 116 K HN 0.380 nan 8.250 nan 0.000 0.491 117 P HA 0.090 nan 4.420 nan 0.000 0.254 117 P C -0.788 176.569 177.300 0.095 0.000 1.494 117 P CA 0.003 63.151 63.100 0.081 0.000 0.961 117 P CB 0.162 31.901 31.700 0.064 0.000 1.493 118 N N 2.606 121.377 118.700 0.117 0.000 3.124 118 N HA 0.046 4.777 4.740 -0.016 0.000 0.284 118 N C 0.371 175.968 175.510 0.144 0.000 1.209 118 N CA 0.094 53.219 53.050 0.126 0.000 1.149 118 N CB -0.463 38.094 38.487 0.116 0.000 1.434 118 N HN 0.267 nan 8.380 nan 0.000 0.529 119 N N -1.792 116.988 118.700 0.134 0.000 2.193 119 N HA 0.021 4.751 4.740 -0.016 0.000 0.236 119 N C 0.555 176.120 175.510 0.092 0.000 1.347 119 N CA -0.233 52.893 53.050 0.128 0.000 0.812 119 N CB -0.274 38.266 38.487 0.088 0.000 1.297 119 N HN -0.158 nan 8.380 nan 0.000 0.499 120 T N 0.051 114.635 114.554 0.051 0.000 2.665 120 T HA -0.138 4.203 4.350 -0.016 0.000 0.268 120 T C 0.621 175.216 174.700 -0.174 0.000 1.035 120 T CA 1.444 63.478 62.100 -0.110 0.000 1.151 120 T CB -0.316 68.412 68.868 -0.234 0.000 0.862 120 T HN 0.407 nan 8.240 nan 0.000 0.438 121 H N 0.653 119.728 119.070 0.009 0.000 2.567 121 H HA 0.289 4.836 4.556 -0.016 0.000 0.294 121 H C 1.855 177.212 175.328 0.049 0.000 1.050 121 H CA -0.106 55.909 56.048 -0.055 0.000 1.168 121 H CB -0.135 29.442 29.762 -0.310 0.000 1.422 121 H HN 0.574 nan 8.280 nan 0.000 0.562 122 E N 0.959 121.250 120.200 0.152 0.000 2.077 122 E HA -0.180 4.160 4.350 -0.016 0.000 0.193 122 E C 1.748 178.404 176.600 0.093 0.000 0.989 122 E CA 0.805 57.276 56.400 0.118 0.000 0.800 122 E CB 0.330 30.082 29.700 0.086 0.000 0.746 122 E HN 0.430 nan 8.360 nan 0.000 0.452 123 Q N -0.259 119.600 119.800 0.098 0.000 2.050 123 Q HA -0.224 4.107 4.340 -0.016 0.000 0.202 123 Q C 2.233 178.298 176.000 0.109 0.000 0.980 123 Q CA 1.643 57.496 55.803 0.084 0.000 0.840 123 Q CB -0.322 28.462 28.738 0.077 0.000 0.898 123 Q HN 0.564 nan 8.270 nan 0.000 0.424 124 H N 0.222 119.310 119.070 0.030 0.000 2.319 124 H HA -0.158 4.390 4.556 -0.014 0.000 0.297 124 H C 2.135 177.461 175.328 -0.003 0.000 1.097 124 H CA 1.347 57.398 56.048 0.005 0.000 1.285 124 H CB 0.026 29.780 29.762 -0.013 0.000 1.368 124 H HN 0.209 nan 8.280 nan 0.000 0.495 125 L N 0.191 121.347 121.223 -0.112 0.000 2.093 125 L HA -0.149 4.182 4.340 -0.016 0.000 0.208 125 L C 2.962 179.772 176.870 -0.101 0.000 1.085 125 L CA 0.980 55.716 54.840 -0.174 0.000 0.755 125 L CB -0.338 41.696 42.059 -0.042 0.000 0.904 125 L HN 0.284 nan 8.230 nan 0.000 0.435 126 R N 0.037 120.515 120.500 -0.036 0.000 2.115 126 R HA -0.164 4.167 4.340 -0.016 0.000 0.230 126 R C 2.271 178.538 176.300 -0.055 0.000 1.111 126 R CA 1.155 57.236 56.100 -0.031 0.000 0.976 126 R CB -0.036 30.260 30.300 -0.007 0.000 0.870 126 R HN 0.263 nan 8.270 nan 0.000 0.445 127 K N -0.301 120.071 120.400 -0.047 0.000 2.057 127 K HA -0.038 4.272 4.320 -0.016 0.000 0.206 127 K C 2.078 178.632 176.600 -0.077 0.000 1.050 127 K CA 1.586 57.848 56.287 -0.042 0.000 0.935 127 K CB 0.098 32.607 32.500 0.015 0.000 0.715 127 K HN -0.000 nan 8.250 nan 0.000 0.439 128 S N 0.633 116.256 115.700 -0.129 0.000 2.406 128 S HA -0.131 4.329 4.470 -0.016 0.000 0.228 128 S C 1.813 176.354 174.600 -0.098 0.000 1.020 128 S CA 0.906 59.029 58.200 -0.128 0.000 0.965 128 S CB -0.060 63.020 63.200 -0.200 0.000 0.798 128 S HN 0.339 nan 8.310 nan 0.000 0.488 129 E N 1.390 121.536 120.200 -0.090 0.000 2.072 129 E HA -0.112 4.228 4.350 -0.016 0.000 0.191 129 E C 2.158 178.634 176.600 -0.206 0.000 0.985 129 E CA 0.893 57.248 56.400 -0.075 0.000 0.801 129 E CB -0.206 29.480 29.700 -0.023 0.000 0.750 129 E HN 0.473 nan 8.360 nan 0.000 0.452 130 A N 0.826 123.534 122.820 -0.188 0.000 1.908 130 A HA -0.276 4.035 4.320 -0.016 0.000 0.218 130 A C 2.115 179.575 177.584 -0.208 0.000 1.181 130 A CA 1.877 53.781 52.037 -0.223 0.000 0.627 130 A CB -0.652 18.262 19.000 -0.144 0.000 0.818 130 A HN 0.287 nan 8.150 nan 0.000 0.445 131 Q N -0.239 119.477 119.800 -0.140 0.000 2.050 131 Q HA -0.046 4.285 4.340 -0.016 0.000 0.202 131 Q C 2.100 178.032 176.000 -0.114 0.000 0.980 131 Q CA 2.271 58.010 55.803 -0.106 0.000 0.840 131 Q CB -0.628 28.070 28.738 -0.067 0.000 0.898 131 Q HN 0.561 nan 8.270 nan 0.000 0.424 132 A N 0.014 122.769 122.820 -0.108 0.000 1.940 132 A HA -0.225 4.086 4.320 -0.016 0.000 0.219 132 A C 2.012 179.520 177.584 -0.126 0.000 1.176 132 A CA 1.851 53.861 52.037 -0.045 0.000 0.631 132 A CB -0.463 18.584 19.000 0.079 0.000 0.814 132 A HN 0.335 nan 8.150 nan 0.000 0.446 133 K N -0.156 119.956 120.400 -0.481 0.000 2.026 133 K HA -0.129 4.181 4.320 -0.016 0.000 0.208 133 K C 2.140 178.579 176.600 -0.268 0.000 1.048 133 K CA 1.772 57.643 56.287 -0.695 0.000 0.929 133 K CB -0.166 31.754 32.500 -0.967 0.000 0.713 133 K HN 0.530 nan 8.250 nan 0.000 0.439 134 K N 1.075 121.346 120.400 -0.216 0.000 2.152 134 K HA -0.183 4.128 4.320 -0.016 0.000 0.206 134 K C 1.052 177.611 176.600 -0.067 0.000 1.048 134 K CA 1.694 57.908 56.287 -0.122 0.000 0.933 134 K CB 0.093 32.528 32.500 -0.108 0.000 0.721 134 K HN 0.177 nan 8.250 nan 0.000 0.447 135 E N 0.360 120.528 120.200 -0.055 0.000 2.479 135 E HA 0.018 4.359 4.350 -0.016 0.000 0.193 135 E C -0.607 176.000 176.600 0.012 0.000 1.049 135 E CA -0.042 56.348 56.400 -0.017 0.000 0.870 135 E CB 0.343 30.035 29.700 -0.014 0.000 0.944 135 E HN 0.187 nan 8.360 nan 0.000 0.492 136 K N 0.868 121.285 120.400 0.028 0.000 3.077 136 K HA -0.203 4.108 4.320 -0.016 0.000 0.264 136 K C -0.522 176.136 176.600 0.097 0.000 1.008 136 K CA 0.339 56.680 56.287 0.089 0.000 0.740 136 K CB -1.716 30.819 32.500 0.058 0.000 1.273 136 K HN 0.264 nan 8.250 nan 0.000 0.477 137 L N 1.151 122.441 121.223 0.111 0.000 2.349 137 L HA 0.117 4.448 4.340 -0.016 0.000 0.275 137 L C 1.557 178.382 176.870 -0.076 0.000 1.115 137 L CA -0.236 54.622 54.840 0.030 0.000 0.820 137 L CB 0.611 42.680 42.059 0.017 0.000 1.135 137 L HN 0.336 nan 8.230 nan 0.000 0.445 138 N N 2.074 120.657 118.700 -0.195 0.000 1.482 138 N HA -0.378 4.353 4.740 -0.016 0.000 0.143 138 N C 1.239 176.254 175.510 -0.824 0.000 0.494 138 N CA 2.470 55.173 53.050 -0.579 0.000 1.128 138 N CB -0.700 37.373 38.487 -0.691 0.000 1.360 138 N HN 0.603 nan 8.380 nan 0.000 0.441 139 I N -0.022 119.909 120.570 -1.064 0.000 2.315 139 I HA -0.227 3.934 4.170 -0.016 0.000 0.251 139 I C 1.546 177.270 176.117 -0.656 0.000 1.125 139 I CA 1.582 62.333 61.300 -0.915 0.000 1.392 139 I CB -0.304 37.053 38.000 -1.071 0.000 1.065 139 I HN 0.407 nan 8.210 nan 0.000 0.424 140 W N 0.012 121.205 121.300 -0.178 0.000 3.330 140 W HA 0.191 4.844 4.660 -0.011 0.000 0.348 140 W C 1.599 178.082 176.519 -0.060 0.000 1.205 140 W CA -0.507 56.781 57.345 -0.094 0.000 1.841 140 W CB -0.069 29.336 29.460 -0.092 0.000 1.084 140 W HN -0.093 nan 8.180 nan 0.000 0.665 141 S N 0.000 115.749 115.700 0.081 0.000 2.498 141 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 141 S CA 0.000 58.250 58.200 0.083 0.000 1.107 141 S CB 0.000 63.244 63.200 0.073 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517