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 2snm_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMK 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 0.000 176.906 176.870 0.060 0.000 1.165 7 L CA 0.000 54.843 54.840 0.006 0.000 0.813 7 L CB 0.000 42.124 42.059 0.108 0.000 0.961 8 H N -0.734 118.414 119.070 0.131 0.000 3.012 8 H HA 0.552 5.099 4.556 -0.016 0.000 0.367 8 H C -1.723 173.667 175.328 0.104 0.000 1.211 8 H CA -1.367 54.733 56.048 0.086 0.000 1.139 8 H CB 1.186 30.992 29.762 0.073 0.000 1.838 8 H HN 0.408 nan 8.280 nan 0.000 0.550 9 K N 1.529 122.032 120.400 0.173 0.000 2.218 9 K HA 0.368 4.678 4.320 -0.016 0.000 0.276 9 K C -0.547 176.062 176.600 0.014 0.000 1.022 9 K CA -0.422 55.899 56.287 0.057 0.000 0.946 9 K CB 1.111 33.544 32.500 -0.112 0.000 1.000 9 K HN 0.629 nan 8.250 nan 0.000 0.468 10 E N 2.758 123.003 120.200 0.074 0.000 2.248 10 E HA 0.268 4.609 4.350 -0.016 0.000 0.267 10 E C -2.533 174.131 176.600 0.107 0.000 0.877 10 E CA -2.336 54.128 56.400 0.107 0.000 0.759 10 E CB 2.111 32.006 29.700 0.326 0.000 1.182 10 E HN 0.334 nan 8.360 nan 0.000 0.418 11 P HA 0.204 nan 4.420 nan 0.000 0.272 11 P C -1.283 176.088 177.300 0.117 0.000 1.223 11 P CA -0.162 62.973 63.100 0.060 0.000 0.784 11 P CB 0.984 32.700 31.700 0.027 0.000 0.923 12 A N 1.306 124.169 122.820 0.072 0.000 2.606 12 A HA 0.718 5.029 4.320 -0.016 0.000 0.293 12 A C -1.022 176.584 177.584 0.037 0.000 1.082 12 A CA -0.437 51.650 52.037 0.084 0.000 0.685 12 A CB 1.063 20.061 19.000 -0.003 0.000 1.284 12 A HN 0.407 nan 8.150 nan 0.000 0.408 13 T N 1.974 116.558 114.554 0.050 0.000 2.824 13 T HA 0.464 4.805 4.350 -0.016 0.000 0.282 13 T C -0.181 174.542 174.700 0.038 0.000 0.993 13 T CA -0.421 61.700 62.100 0.036 0.000 0.967 13 T CB 1.078 69.971 68.868 0.040 0.000 0.960 13 T HN 0.603 nan 8.240 nan 0.000 0.441 14 L N 4.485 125.721 121.223 0.022 0.000 2.490 14 L HA 0.266 4.596 4.340 -0.016 0.000 0.274 14 L C 0.372 177.265 176.870 0.039 0.000 1.201 14 L CA 0.379 55.234 54.840 0.026 0.000 0.869 14 L CB 0.336 42.403 42.059 0.013 0.000 1.123 14 L HN 0.795 nan 8.230 nan 0.000 0.484 15 I N 3.113 123.714 120.570 0.052 0.000 3.136 15 I HA 0.117 4.278 4.170 -0.016 0.000 0.262 15 I C 0.309 176.450 176.117 0.041 0.000 1.132 15 I CA 0.174 61.504 61.300 0.051 0.000 1.450 15 I CB 0.343 38.383 38.000 0.067 0.000 1.315 15 I HN 0.534 nan 8.210 nan 0.000 0.460 16 K N 0.938 121.366 120.400 0.046 0.000 2.580 16 K HA 0.513 4.823 4.320 -0.016 0.000 0.258 16 K C -1.651 174.974 176.600 0.042 0.000 0.936 16 K CA -0.519 55.791 56.287 0.037 0.000 0.852 16 K CB 1.851 34.373 32.500 0.036 0.000 1.329 16 K HN 0.046 nan 8.250 nan 0.000 0.430 17 A N 4.637 127.477 122.820 0.033 0.000 2.366 17 A HA 0.358 4.669 4.320 -0.016 0.000 0.272 17 A C 0.763 178.368 177.584 0.035 0.000 1.135 17 A CA -0.483 51.576 52.037 0.037 0.000 0.804 17 A CB 0.074 19.094 19.000 0.033 0.000 1.064 17 A HN 0.611 nan 8.150 nan 0.000 0.499 18 I N 1.195 121.788 120.570 0.038 0.000 2.385 18 I HA 0.103 4.264 4.170 -0.016 0.000 0.244 18 I C 0.958 177.092 176.117 0.029 0.000 1.089 18 I CA 1.253 62.571 61.300 0.029 0.000 1.410 18 I CB -1.238 36.777 38.000 0.025 0.000 1.117 18 I HN 0.830 nan 8.210 nan 0.000 0.429 19 D N -1.597 118.824 120.400 0.035 0.000 3.057 19 D HA 0.204 4.834 4.640 -0.016 0.000 0.328 19 D C 1.152 177.483 176.300 0.052 0.000 1.317 19 D CA 0.124 54.147 54.000 0.039 0.000 0.973 19 D CB 0.125 40.943 40.800 0.030 0.000 1.424 19 D HN -0.015 nan 8.370 nan 0.000 0.569 20 G N -0.667 108.166 108.800 0.055 0.000 2.432 20 G HA2 -0.147 3.803 3.960 -0.016 0.000 0.219 20 G HA3 -0.147 3.803 3.960 -0.016 0.000 0.219 20 G C 0.707 175.645 174.900 0.062 0.000 1.135 20 G CA 1.659 46.800 45.100 0.068 0.000 0.767 20 G HN 0.701 nan 8.290 nan 0.000 0.550 21 D N -1.774 118.656 120.400 0.051 0.000 2.500 21 D HA 0.152 4.782 4.640 -0.016 0.000 0.217 21 D C 0.267 176.596 176.300 0.049 0.000 1.159 21 D CA -0.072 53.958 54.000 0.051 0.000 0.828 21 D CB 0.066 40.899 40.800 0.056 0.000 1.039 21 D HN 0.023 nan 8.370 nan 0.000 0.512 22 T N 0.677 115.259 114.554 0.048 0.000 2.840 22 T HA 0.589 4.929 4.350 -0.016 0.000 0.287 22 T C -0.470 174.268 174.700 0.063 0.000 0.991 22 T CA -0.704 61.428 62.100 0.052 0.000 0.964 22 T CB 2.023 70.905 68.868 0.023 0.000 0.954 22 T HN 0.157 nan 8.240 nan 0.000 0.438 23 V N 0.373 120.344 119.914 0.095 0.000 3.007 23 V HA 0.753 4.864 4.120 -0.016 0.000 0.311 23 V C -1.256 174.927 176.094 0.148 0.000 1.120 23 V CA -1.244 61.114 62.300 0.097 0.000 0.980 23 V CB 2.306 34.171 31.823 0.071 0.000 1.033 23 V HN 0.606 nan 8.190 nan 0.000 0.429 24 K N 3.702 124.174 120.400 0.120 0.000 2.240 24 K HA 0.723 5.034 4.320 -0.016 0.000 0.271 24 K C -1.184 175.510 176.600 0.157 0.000 1.018 24 K CA -0.263 56.110 56.287 0.144 0.000 0.874 24 K CB 1.832 34.390 32.500 0.095 0.000 1.098 24 K HN 0.710 nan 8.250 nan 0.000 0.458 25 L N 2.223 123.593 121.223 0.245 0.000 2.354 25 L HA 0.489 4.819 4.340 -0.016 0.000 0.264 25 L C -0.409 176.613 176.870 0.253 0.000 1.008 25 L CA -1.336 53.624 54.840 0.201 0.000 0.819 25 L CB 1.888 44.020 42.059 0.123 0.000 1.339 25 L HN 0.417 nan 8.230 nan 0.000 0.420 26 M N 2.732 122.442 119.600 0.183 0.000 2.108 26 M HA 0.258 4.728 4.480 -0.016 0.000 0.347 26 M C -1.437 175.014 176.300 0.252 0.000 1.326 26 M CA 0.005 55.411 55.300 0.177 0.000 1.126 26 M CB -0.023 32.638 32.600 0.102 0.000 1.606 26 M HN 0.349 nan 8.290 nan 0.000 0.462 27 Y N 4.911 125.324 120.300 0.189 0.000 2.326 27 Y HA 0.401 4.942 4.550 -0.015 0.000 0.331 27 Y C -0.129 175.877 175.900 0.176 0.000 0.962 27 Y CA -0.840 57.394 58.100 0.224 0.000 1.167 27 Y CB 0.841 39.572 38.460 0.452 0.000 1.148 27 Y HN 0.819 nan 8.280 nan 0.000 0.463 28 K N 4.782 124.912 120.400 -0.449 0.000 3.150 28 K HA -0.186 4.124 4.320 -0.016 0.000 0.267 28 K C 0.740 177.258 176.600 -0.137 0.000 1.028 28 K CA 0.967 57.032 56.287 -0.369 0.000 0.753 28 K CB -1.515 30.678 32.500 -0.511 0.000 1.288 28 K HN 1.382 nan 8.250 nan 0.000 0.473 29 G N 0.401 109.164 108.800 -0.061 0.000 2.225 29 G HA2 -0.370 3.580 3.960 -0.016 0.000 0.267 29 G HA3 -0.370 3.580 3.960 -0.016 0.000 0.267 29 G C -0.284 174.628 174.900 0.019 0.000 1.024 29 G CA 0.799 45.893 45.100 -0.010 0.000 0.784 29 G HN 0.541 nan 8.290 nan 0.000 0.507 30 Q N 0.151 119.982 119.800 0.052 0.000 2.292 30 Q HA 0.516 4.846 4.340 -0.016 0.000 0.270 30 Q C -2.925 173.161 176.000 0.144 0.000 1.024 30 Q CA -2.368 53.487 55.803 0.086 0.000 0.768 30 Q CB 3.129 31.916 28.738 0.082 0.000 1.250 30 Q HN 0.188 nan 8.270 nan 0.000 0.447 31 P HA 0.116 nan 4.420 nan 0.000 0.267 31 P C -0.864 176.519 177.300 0.138 0.000 1.205 31 P CA 0.301 63.477 63.100 0.127 0.000 0.765 31 P CB 0.609 32.359 31.700 0.084 0.000 0.828 32 M N 1.541 121.252 119.600 0.185 0.000 2.433 32 M HA 0.252 4.723 4.480 -0.016 0.000 0.290 32 M C -0.010 176.359 176.300 0.116 0.000 1.173 32 M CA -0.612 54.757 55.300 0.115 0.000 0.905 32 M CB 3.134 35.807 32.600 0.122 0.000 1.692 32 M HN 0.221 nan 8.290 nan 0.000 0.462 33 T N 1.434 115.982 114.554 -0.009 0.000 2.806 33 T HA 0.647 4.988 4.350 -0.016 0.000 0.290 33 T C -1.171 173.473 174.700 -0.093 0.000 0.966 33 T CA -0.131 61.989 62.100 0.033 0.000 1.060 33 T CB 0.231 69.116 68.868 0.028 0.000 0.927 33 T HN 0.353 nan 8.240 nan 0.000 0.485 34 F N 2.950 122.905 119.950 0.008 0.000 2.458 34 F HA 0.700 5.217 4.527 -0.017 0.000 0.330 34 F C 0.436 176.221 175.800 -0.025 0.000 1.082 34 F CA -1.048 56.938 58.000 -0.023 0.000 0.995 34 F CB 1.940 40.898 39.000 -0.071 0.000 1.170 34 F HN 0.496 nan 8.300 nan 0.000 0.478 35 R N 2.995 123.580 120.500 0.142 0.000 2.480 35 R HA 0.493 4.824 4.340 -0.016 0.000 0.306 35 R C -1.698 174.637 176.300 0.058 0.000 0.958 35 R CA -0.534 55.607 56.100 0.068 0.000 0.861 35 R CB 0.741 31.053 30.300 0.020 0.000 1.171 35 R HN 0.706 nan 8.270 nan 0.000 0.445 36 L N 5.756 127.003 121.223 0.040 0.000 2.534 36 L HA 0.131 4.462 4.340 -0.016 0.000 0.271 36 L C 0.343 177.203 176.870 -0.017 0.000 1.178 36 L CA 0.006 54.848 54.840 0.004 0.000 0.907 36 L CB 0.200 42.273 42.059 0.025 0.000 1.164 36 L HN 0.559 nan 8.230 nan 0.000 0.482 37 L N 5.153 126.299 121.223 -0.129 0.000 2.461 37 L HA 0.002 4.333 4.340 -0.016 0.000 0.272 37 L C 1.206 178.069 176.870 -0.012 0.000 1.197 37 L CA -0.073 54.663 54.840 -0.173 0.000 0.836 37 L CB 0.433 42.107 42.059 -0.642 0.000 1.105 37 L HN 0.662 nan 8.230 nan 0.000 0.477 38 L N 1.155 122.411 121.223 0.055 0.000 4.739 38 L HA -0.239 4.092 4.340 -0.016 0.000 0.437 38 L C -0.078 176.851 176.870 0.097 0.000 1.117 38 L CA 0.442 55.342 54.840 0.100 0.000 0.970 38 L CB -2.045 40.122 42.059 0.181 0.000 1.965 38 L HN 0.571 nan 8.230 nan 0.000 0.872 39 V N -4.814 115.167 119.914 0.111 0.000 3.126 39 V HA 0.931 5.041 4.120 -0.016 0.000 0.314 39 V C -0.752 175.423 176.094 0.135 0.000 1.138 39 V CA -0.605 61.747 62.300 0.087 0.000 1.034 39 V CB 2.716 34.578 31.823 0.065 0.000 1.075 39 V HN 0.091 nan 8.190 nan 0.000 0.442 40 D N 1.200 121.645 120.400 0.076 0.000 2.479 40 D HA 0.542 5.173 4.640 -0.016 0.000 0.246 40 D C -0.226 176.088 176.300 0.024 0.000 1.336 40 D CA 0.142 54.200 54.000 0.097 0.000 0.967 40 D CB 1.760 42.600 40.800 0.067 0.000 1.275 40 D HN 1.141 nan 8.370 nan 0.000 0.577 41 T N 1.143 115.718 114.554 0.034 0.000 2.922 41 T HA 0.688 5.029 4.350 -0.016 0.000 0.285 41 T C -2.428 172.279 174.700 0.012 0.000 1.005 41 T CA -1.904 60.197 62.100 0.002 0.000 1.061 41 T CB 1.411 70.287 68.868 0.014 0.000 1.007 41 T HN 0.069 nan 8.240 nan 0.000 0.502 42 P HA 0.235 nan 4.420 nan 0.000 0.268 42 P C -0.241 177.071 177.300 0.021 0.000 1.205 42 P CA -0.229 62.876 63.100 0.009 0.000 0.771 42 P CB 0.327 32.040 31.700 0.022 0.000 0.858 43 E N 1.276 121.488 120.200 0.021 0.000 2.373 43 E HA 0.132 4.472 4.350 -0.016 0.000 0.267 43 E C 0.606 177.219 176.600 0.023 0.000 1.032 43 E CA 0.435 56.852 56.400 0.028 0.000 0.889 43 E CB 0.130 29.851 29.700 0.035 0.000 0.984 43 E HN 0.510 nan 8.360 nan 0.000 0.425 44 T N 0.383 114.951 114.554 0.024 0.000 3.016 44 T HA 0.298 4.639 4.350 -0.016 0.000 0.271 44 T C 0.918 175.627 174.700 0.015 0.000 0.968 44 T CA -0.354 61.755 62.100 0.015 0.000 0.891 44 T CB 0.225 69.101 68.868 0.013 0.000 1.149 44 T HN 0.147 nan 8.240 nan 0.000 0.524 45 K N 1.316 121.732 120.400 0.027 0.000 2.312 45 K HA 0.343 4.654 4.320 -0.016 0.000 0.230 45 K C 0.342 176.961 176.600 0.031 0.000 1.048 45 K CA -0.234 56.065 56.287 0.019 0.000 0.938 45 K CB -1.077 31.432 32.500 0.014 0.000 1.139 45 K HN 0.495 nan 8.250 nan 0.000 0.461 46 H N 2.556 121.610 119.070 -0.027 0.000 3.231 46 H HA -0.056 4.490 4.556 -0.017 0.000 0.280 46 H C -1.896 173.424 175.328 -0.015 0.000 0.901 46 H CA -0.730 55.303 56.048 -0.025 0.000 1.414 46 H CB 0.861 30.605 29.762 -0.031 0.000 1.433 46 H HN 0.091 nan 8.280 nan 0.000 0.549 47 P HA -0.258 nan 4.420 nan 0.000 0.216 47 P C 1.393 178.805 177.300 0.186 0.000 1.150 47 P CA 1.333 64.436 63.100 0.005 0.000 0.837 47 P CB 0.161 31.792 31.700 -0.115 0.000 0.786 48 K N 0.362 121.065 120.400 0.505 0.000 2.360 48 K HA -0.129 4.181 4.320 -0.016 0.000 0.201 48 K C 1.316 178.001 176.600 0.143 0.000 1.046 48 K CA 1.586 58.054 56.287 0.302 0.000 0.945 48 K CB -0.229 32.441 32.500 0.283 0.000 0.750 48 K HN 0.125 nan 8.250 nan 0.000 0.464 49 K N -0.529 119.980 120.400 0.182 0.000 2.367 49 K HA 0.130 4.440 4.320 -0.016 0.000 0.198 49 K C 0.529 177.163 176.600 0.056 0.000 1.132 49 K CA 0.646 56.971 56.287 0.063 0.000 0.941 49 K CB 0.485 32.999 32.500 0.024 0.000 1.052 49 K HN 0.321 nan 8.250 nan 0.000 0.507 50 G N 1.375 110.220 108.800 0.076 0.000 2.828 50 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.463 50 G HA3 -0.241 3.710 3.960 -0.016 0.000 0.463 50 G C -0.391 174.522 174.900 0.022 0.000 1.394 50 G CA -0.609 44.513 45.100 0.036 0.000 0.862 50 G HN -0.023 nan 8.290 nan 0.000 0.540 51 V N 2.256 122.172 119.914 0.003 0.000 2.403 51 V HA 0.225 4.335 4.120 -0.016 0.000 0.265 51 V C 1.004 177.085 176.094 -0.022 0.000 1.034 51 V CA 0.487 62.782 62.300 -0.008 0.000 1.036 51 V CB 0.207 32.019 31.823 -0.018 0.000 1.032 51 V HN 0.610 nan 8.190 nan 0.000 0.478 52 E N 3.690 123.879 120.200 -0.017 0.000 2.314 52 E HA 0.311 4.652 4.350 -0.016 0.000 0.262 52 E C -0.195 176.368 176.600 -0.061 0.000 1.093 52 E CA -0.960 55.422 56.400 -0.031 0.000 0.908 52 E CB 1.443 31.135 29.700 -0.014 0.000 1.091 52 E HN 0.438 nan 8.360 nan 0.000 0.425 53 K N 0.778 121.122 120.400 -0.094 0.000 2.447 53 K HA -0.083 4.228 4.320 -0.016 0.000 0.281 53 K C -0.859 175.671 176.600 -0.117 0.000 1.031 53 K CA 0.509 56.650 56.287 -0.243 0.000 1.019 53 K CB -0.009 32.320 32.500 -0.286 0.000 0.918 53 K HN 0.523 nan 8.250 nan 0.000 0.476 54 Y N 0.169 120.429 120.300 -0.066 0.000 4.936 54 Y HA -0.282 4.263 4.550 -0.007 0.000 0.266 54 Y C 1.395 177.262 175.900 -0.055 0.000 0.909 54 Y CA 0.987 59.043 58.100 -0.073 0.000 1.828 54 Y CB -2.103 36.285 38.460 -0.120 0.000 1.283 54 Y HN 0.885 nan 8.280 nan 0.000 0.511 55 G N 0.395 109.219 108.800 0.040 0.000 2.545 55 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.217 55 G HA3 -0.241 3.710 3.960 -0.016 0.000 0.217 55 G C -0.450 174.471 174.900 0.035 0.000 1.218 55 G CA 1.828 46.944 45.100 0.028 0.000 0.787 55 G HN 0.402 nan 8.290 nan 0.000 0.571 56 P HA -0.035 nan 4.420 nan 0.000 0.215 56 P C 1.533 178.866 177.300 0.056 0.000 1.153 56 P CA 1.457 64.571 63.100 0.024 0.000 0.853 56 P CB 0.027 31.726 31.700 -0.002 0.000 0.788 57 E N -0.260 119.987 120.200 0.078 0.000 2.051 57 E HA -0.127 4.213 4.350 -0.016 0.000 0.192 57 E C 2.171 178.852 176.600 0.134 0.000 0.991 57 E CA 1.596 58.070 56.400 0.124 0.000 0.799 57 E CB -1.415 28.398 29.700 0.189 0.000 0.748 57 E HN 0.128 nan 8.360 nan 0.000 0.449 58 A N 0.433 123.312 122.820 0.097 0.000 1.902 58 A HA -0.194 4.117 4.320 -0.016 0.000 0.217 58 A C 2.366 180.026 177.584 0.126 0.000 1.181 58 A CA 1.944 54.024 52.037 0.071 0.000 0.623 58 A CB -0.683 18.330 19.000 0.023 0.000 0.818 58 A HN 0.214 nan 8.150 nan 0.000 0.443 59 S N -0.084 115.674 115.700 0.097 0.000 2.368 59 S HA -0.024 4.436 4.470 -0.016 0.000 0.225 59 S C 2.323 176.985 174.600 0.103 0.000 1.030 59 S CA 1.167 59.419 58.200 0.087 0.000 0.999 59 S CB -0.495 62.739 63.200 0.057 0.000 0.844 59 S HN 0.802 nan 8.310 nan 0.000 0.459 60 A N 1.013 123.899 122.820 0.110 0.000 1.902 60 A HA -0.070 4.241 4.320 -0.016 0.000 0.217 60 A C 1.887 179.541 177.584 0.117 0.000 1.181 60 A CA 1.384 53.478 52.037 0.095 0.000 0.623 60 A CB -0.864 18.191 19.000 0.091 0.000 0.818 60 A HN 0.470 nan 8.150 nan 0.000 0.443 61 F N 1.345 121.306 119.950 0.017 0.000 2.046 61 F HA -0.185 4.333 4.527 -0.015 0.000 0.297 61 F C 2.594 178.399 175.800 0.008 0.000 1.123 61 F CA 2.501 60.509 58.000 0.013 0.000 1.199 61 F CB -0.810 38.198 39.000 0.014 0.000 0.972 61 F HN 0.220 nan 8.300 nan 0.000 0.474 62 T N 0.749 115.487 114.554 0.307 0.000 2.665 62 T HA -0.296 4.045 4.350 -0.016 0.000 0.268 62 T C 2.012 176.733 174.700 0.036 0.000 1.035 62 T CA 1.913 64.111 62.100 0.163 0.000 1.151 62 T CB -0.450 68.504 68.868 0.143 0.000 0.862 62 T HN 0.246 nan 8.240 nan 0.000 0.438 63 K N 0.712 121.136 120.400 0.039 0.000 2.001 63 K HA -0.228 4.083 4.320 -0.016 0.000 0.214 63 K C 2.338 178.920 176.600 -0.030 0.000 1.050 63 K CA 1.561 57.854 56.287 0.010 0.000 0.934 63 K CB -0.073 32.439 32.500 0.020 0.000 0.718 63 K HN -0.002 nan 8.250 nan 0.000 0.443 64 K N 0.766 121.130 120.400 -0.061 0.000 2.009 64 K HA -0.139 4.171 4.320 -0.016 0.000 0.210 64 K C 2.044 178.559 176.600 -0.140 0.000 1.049 64 K CA 1.915 58.140 56.287 -0.104 0.000 0.929 64 K CB -0.377 32.034 32.500 -0.149 0.000 0.714 64 K HN 0.258 nan 8.250 nan 0.000 0.440 65 M N 0.491 119.960 119.600 -0.220 0.000 2.108 65 M HA -0.252 4.218 4.480 -0.016 0.000 0.261 65 M C 1.565 177.805 176.300 -0.100 0.000 1.066 65 M CA 1.777 56.950 55.300 -0.212 0.000 1.107 65 M CB 0.042 32.477 32.600 -0.276 0.000 1.356 65 M HN -0.025 nan 8.290 nan 0.000 0.406 66 K N -0.320 120.040 120.400 -0.066 0.000 2.116 66 K HA -0.099 4.212 4.320 -0.016 0.000 0.203 66 K C 1.789 178.372 176.600 -0.029 0.000 1.052 66 K CA 1.349 57.616 56.287 -0.034 0.000 0.952 66 K CB -0.149 32.341 32.500 -0.016 0.000 0.729 66 K HN 0.527 nan 8.250 nan 0.000 0.446 67 E N 0.841 121.022 120.200 -0.032 0.000 2.150 67 E HA -0.095 4.245 4.350 -0.016 0.000 0.193 67 E C 1.313 177.897 176.600 -0.026 0.000 0.985 67 E CA 0.703 57.090 56.400 -0.022 0.000 0.814 67 E CB 0.060 29.748 29.700 -0.020 0.000 0.752 67 E HN 0.208 nan 8.360 nan 0.000 0.466 68 N N 0.400 119.077 118.700 -0.039 0.000 2.461 68 N HA 0.052 4.782 4.740 -0.016 0.000 0.188 68 N C -0.219 175.272 175.510 -0.032 0.000 1.134 68 N CA 0.204 53.231 53.050 -0.038 0.000 0.878 68 N CB 0.301 38.757 38.487 -0.053 0.000 0.972 68 N HN 0.027 nan 8.380 nan 0.000 0.456 69 A N 0.718 123.521 122.820 -0.028 0.000 2.371 69 A HA 0.226 4.537 4.320 -0.016 0.000 0.257 69 A C 1.094 178.672 177.584 -0.011 0.000 1.089 69 A CA -0.316 51.710 52.037 -0.018 0.000 0.794 69 A CB 0.856 19.849 19.000 -0.013 0.000 1.029 69 A HN 0.103 nan 8.150 nan 0.000 0.488 70 K N 0.720 121.115 120.400 -0.007 0.000 2.098 70 K HA 0.043 4.353 4.320 -0.016 0.000 0.203 70 K C -0.030 176.569 176.600 -0.002 0.000 1.051 70 K CA 0.966 57.250 56.287 -0.005 0.000 0.957 70 K CB 0.049 32.546 32.500 -0.005 0.000 0.738 70 K HN 0.562 nan 8.250 nan 0.000 0.447 71 K N 1.196 121.596 120.400 0.001 0.000 2.426 71 K HA 0.341 4.652 4.320 -0.016 0.000 0.254 71 K C -1.159 175.449 176.600 0.013 0.000 0.936 71 K CA -0.619 55.671 56.287 0.005 0.000 0.801 71 K CB 2.025 34.526 32.500 0.001 0.000 1.139 71 K HN -0.126 nan 8.250 nan 0.000 0.424 72 I N 2.765 123.341 120.570 0.009 0.000 2.404 72 I HA 0.342 4.503 4.170 -0.016 0.000 0.293 72 I C -0.175 175.949 176.117 0.011 0.000 0.992 72 I CA -0.722 60.582 61.300 0.008 0.000 1.149 72 I CB 1.568 39.557 38.000 -0.018 0.000 1.315 72 I HN 0.617 nan 8.210 nan 0.000 0.446 73 E N 4.390 124.613 120.200 0.039 0.000 2.293 73 E HA 0.572 4.913 4.350 -0.016 0.000 0.270 73 E C -1.039 175.587 176.600 0.043 0.000 0.879 73 E CA -0.822 55.603 56.400 0.042 0.000 0.756 73 E CB 3.254 32.978 29.700 0.039 0.000 1.208 73 E HN 0.418 nan 8.360 nan 0.000 0.428 74 V N -0.349 119.516 119.914 -0.082 0.000 2.483 74 V HA 0.593 4.704 4.120 -0.016 0.000 0.295 74 V C -0.401 175.628 176.094 -0.108 0.000 1.035 74 V CA -0.554 61.567 62.300 -0.298 0.000 0.896 74 V CB 1.624 32.965 31.823 -0.803 0.000 0.986 74 V HN 0.817 nan 8.190 nan 0.000 0.447 75 E N 3.815 123.995 120.200 -0.033 0.000 2.325 75 E HA 0.451 4.792 4.350 -0.016 0.000 0.248 75 E C -1.396 175.301 176.600 0.161 0.000 0.912 75 E CA -0.648 55.883 56.400 0.218 0.000 0.782 75 E CB 1.002 31.034 29.700 0.554 0.000 1.264 75 E HN 0.689 nan 8.360 nan 0.000 0.417 76 F N 1.892 121.981 119.950 0.231 0.000 2.444 76 F HA 0.138 4.656 4.527 -0.015 0.000 0.331 76 F C 1.387 177.296 175.800 0.181 0.000 1.167 76 F CA 0.166 58.258 58.000 0.153 0.000 1.262 76 F CB 0.452 39.522 39.000 0.117 0.000 1.196 76 F HN 0.470 nan 8.300 nan 0.000 0.583 77 D N 0.373 120.968 120.400 0.324 0.000 2.507 77 D HA 0.203 4.833 4.640 -0.016 0.000 0.280 77 D C 0.717 177.119 176.300 0.170 0.000 1.219 77 D CA -0.231 53.920 54.000 0.252 0.000 1.085 77 D CB 0.906 41.830 40.800 0.208 0.000 1.134 77 D HN 0.396 nan 8.370 nan 0.000 0.583 78 K N -0.677 119.789 120.400 0.110 0.000 2.418 78 K HA 0.207 4.518 4.320 -0.016 0.000 0.195 78 K C 1.066 177.697 176.600 0.050 0.000 1.035 78 K CA 0.100 56.424 56.287 0.062 0.000 1.003 78 K CB 0.392 32.916 32.500 0.040 0.000 0.793 78 K HN 0.290 nan 8.250 nan 0.000 0.494 79 G N 0.449 109.288 108.800 0.065 0.000 2.882 79 G HA2 0.100 4.051 3.960 -0.016 0.000 0.164 79 G HA3 0.100 4.051 3.960 -0.016 0.000 0.164 79 G C -0.786 174.135 174.900 0.034 0.000 1.429 79 G CA -0.563 44.564 45.100 0.045 0.000 1.059 79 G HN 0.037 nan 8.290 nan 0.000 0.581 80 Q N 0.027 119.841 119.800 0.024 0.000 2.349 80 Q HA 0.211 4.542 4.340 -0.016 0.000 0.287 80 Q C 1.090 177.111 176.000 0.035 0.000 1.044 80 Q CA 0.355 56.160 55.803 0.004 0.000 0.918 80 Q CB 0.755 29.486 28.738 -0.011 0.000 1.242 80 Q HN 0.353 nan 8.270 nan 0.000 0.405 81 R N 0.607 121.102 120.500 -0.007 0.000 2.362 81 R HA 0.110 4.441 4.340 -0.016 0.000 0.227 81 R C 0.162 176.503 176.300 0.068 0.000 0.905 81 R CA 0.328 56.457 56.100 0.048 0.000 1.067 81 R CB 0.061 30.168 30.300 -0.321 0.000 1.078 81 R HN 0.771 nan 8.270 nan 0.000 0.516 82 T N -0.977 113.575 114.554 -0.003 0.000 2.900 82 T HA 0.375 4.715 4.350 -0.016 0.000 0.303 82 T C -0.766 173.914 174.700 -0.033 0.000 1.142 82 T CA -1.055 61.027 62.100 -0.029 0.000 1.007 82 T CB 2.747 71.579 68.868 -0.061 0.000 1.156 82 T HN 0.019 nan 8.240 nan 0.000 0.490 83 D N 0.723 121.104 120.400 -0.031 0.000 2.466 83 D HA 0.261 4.892 4.640 -0.016 0.000 0.262 83 D C 1.337 177.570 176.300 -0.111 0.000 1.177 83 D CA -1.030 52.940 54.000 -0.051 0.000 1.035 83 D CB 0.824 41.627 40.800 0.005 0.000 1.105 83 D HN 0.772 nan 8.370 nan 0.000 0.551 84 K N -0.957 119.302 120.400 -0.234 0.000 2.360 84 K HA -0.185 4.126 4.320 -0.016 0.000 0.201 84 K C 0.895 177.253 176.600 -0.404 0.000 1.046 84 K CA 1.128 57.199 56.287 -0.360 0.000 0.945 84 K CB -0.563 31.625 32.500 -0.520 0.000 0.750 84 K HN 0.358 nan 8.250 nan 0.000 0.464 85 Y N 0.789 121.053 120.300 -0.060 0.000 2.490 85 Y HA 0.215 4.756 4.550 -0.015 0.000 0.281 85 Y C 1.544 177.412 175.900 -0.053 0.000 1.174 85 Y CA 0.252 58.323 58.100 -0.049 0.000 1.295 85 Y CB 0.405 38.837 38.460 -0.047 0.000 1.062 85 Y HN 0.365 nan 8.280 nan 0.000 0.522 86 G N 0.730 109.545 108.800 0.025 0.000 2.143 86 G HA2 -0.320 3.630 3.960 -0.016 0.000 0.249 86 G HA3 -0.320 3.630 3.960 -0.016 0.000 0.249 86 G C 0.113 174.990 174.900 -0.038 0.000 0.981 86 G CA -0.288 44.804 45.100 -0.013 0.000 0.665 86 G HN 0.324 nan 8.290 nan 0.000 0.528 87 R N 0.361 120.849 120.500 -0.019 0.000 2.357 87 R HA 0.541 4.872 4.340 -0.016 0.000 0.296 87 R C 1.102 177.293 176.300 -0.181 0.000 1.052 87 R CA 0.217 56.257 56.100 -0.100 0.000 0.988 87 R CB 0.983 31.260 30.300 -0.038 0.000 1.025 87 R HN 0.348 nan 8.270 nan 0.000 0.469 88 G N 2.663 111.184 108.800 -0.465 0.000 2.441 88 G HA2 0.252 4.202 3.960 -0.016 0.000 0.243 88 G HA3 0.252 4.202 3.960 -0.016 0.000 0.243 88 G C -0.428 174.417 174.900 -0.090 0.000 1.281 88 G CA -0.559 44.261 45.100 -0.467 0.000 0.854 88 G HN 0.378 nan 8.290 nan 0.000 0.560 89 L N 1.938 123.234 121.223 0.123 0.000 2.276 89 L HA 0.656 4.986 4.340 -0.016 0.000 0.286 89 L C 0.433 177.343 176.870 0.067 0.000 1.024 89 L CA -0.417 54.480 54.840 0.094 0.000 0.826 89 L CB 1.176 43.278 42.059 0.072 0.000 1.211 89 L HN 0.700 nan 8.230 nan 0.000 0.422 90 A N 2.594 125.371 122.820 -0.071 0.000 2.583 90 A HA 0.764 5.074 4.320 -0.016 0.000 0.289 90 A C -1.909 175.467 177.584 -0.346 0.000 1.151 90 A CA -0.502 51.366 52.037 -0.281 0.000 0.695 90 A CB 1.122 19.851 19.000 -0.453 0.000 1.290 90 A HN 0.423 nan 8.150 nan 0.000 0.419 91 Y N 0.253 120.525 120.300 -0.047 0.000 2.341 91 Y HA 0.589 5.129 4.550 -0.017 0.000 0.340 91 Y C 0.203 175.953 175.900 -0.250 0.000 0.997 91 Y CA -0.190 57.845 58.100 -0.108 0.000 1.149 91 Y CB 1.024 39.503 38.460 0.031 0.000 1.171 91 Y HN 0.391 nan 8.280 nan 0.000 0.494 92 I N 4.297 124.740 120.570 -0.212 0.000 2.441 92 I HA 0.311 4.472 4.170 -0.016 0.000 0.295 92 I C -1.098 174.824 176.117 -0.326 0.000 0.994 92 I CA -1.025 60.151 61.300 -0.207 0.000 1.144 92 I CB 1.287 39.178 38.000 -0.182 0.000 1.314 92 I HN 0.471 nan 8.210 nan 0.000 0.445 93 Y N 3.940 124.219 120.300 -0.034 0.000 2.377 93 Y HA 0.648 5.189 4.550 -0.014 0.000 0.339 93 Y C 0.247 176.130 175.900 -0.029 0.000 1.011 93 Y CA -0.853 57.236 58.100 -0.019 0.000 1.093 93 Y CB 1.978 40.425 38.460 -0.022 0.000 1.201 93 Y HN 0.558 nan 8.280 nan 0.000 0.455 94 A N 2.423 125.309 122.820 0.110 0.000 2.285 94 A HA 0.518 4.828 4.320 -0.016 0.000 0.310 94 A C -0.551 177.068 177.584 0.058 0.000 1.266 94 A CA -0.749 51.318 52.037 0.050 0.000 0.832 94 A CB 0.098 19.101 19.000 0.005 0.000 1.163 94 A HN 0.893 nan 8.150 nan 0.000 0.499 95 D N 2.168 122.595 120.400 0.045 0.000 2.697 95 D HA -0.206 4.424 4.640 -0.016 0.000 0.235 95 D C 1.232 177.559 176.300 0.046 0.000 1.167 95 D CA 2.455 56.473 54.000 0.029 0.000 0.656 95 D CB -1.188 39.618 40.800 0.011 0.000 1.025 95 D HN 1.871 nan 8.370 nan 0.000 0.419 96 G N -0.453 108.391 108.800 0.073 0.000 2.189 96 G HA2 -0.394 3.556 3.960 -0.016 0.000 0.267 96 G HA3 -0.394 3.556 3.960 -0.016 0.000 0.267 96 G C 0.333 175.347 174.900 0.190 0.000 0.975 96 G CA 0.869 46.013 45.100 0.074 0.000 0.644 96 G HN 0.498 nan 8.290 nan 0.000 0.537 97 K N 0.158 120.669 120.400 0.186 0.000 2.240 97 K HA 0.531 4.842 4.320 -0.016 0.000 0.271 97 K C 0.581 177.260 176.600 0.130 0.000 1.018 97 K CA -0.673 55.708 56.287 0.157 0.000 0.874 97 K CB 1.132 33.683 32.500 0.085 0.000 1.098 97 K HN 0.226 nan 8.250 nan 0.000 0.458 98 M N 4.877 124.502 119.600 0.042 0.000 2.364 98 M HA -0.030 4.441 4.480 -0.016 0.000 0.342 98 M C 0.657 176.879 176.300 -0.129 0.000 1.601 98 M CA -0.003 55.082 55.300 -0.359 0.000 1.156 98 M CB 0.653 32.988 32.600 -0.442 0.000 1.912 98 M HN 0.529 nan 8.290 nan 0.000 0.460 99 V N 4.873 124.711 119.914 -0.126 0.000 2.392 99 V HA -0.321 3.790 4.120 -0.016 0.000 0.249 99 V C 1.656 177.771 176.094 0.035 0.000 1.059 99 V CA 2.219 64.529 62.300 0.017 0.000 1.051 99 V CB -1.094 30.739 31.823 0.017 0.000 0.658 99 V HN 0.825 nan 8.190 nan 0.000 0.455 100 N N 0.375 119.064 118.700 -0.017 0.000 2.069 100 N HA -0.200 4.531 4.740 -0.016 0.000 0.191 100 N C 1.887 177.423 175.510 0.042 0.000 1.031 100 N CA 1.545 54.620 53.050 0.042 0.000 0.852 100 N CB -0.428 38.128 38.487 0.115 0.000 1.018 100 N HN 0.503 nan 8.380 nan 0.000 0.423 101 E N 0.860 121.082 120.200 0.038 0.000 2.072 101 E HA -0.046 4.295 4.350 -0.016 0.000 0.191 101 E C 1.822 178.432 176.600 0.016 0.000 0.985 101 E CA 0.903 57.319 56.400 0.027 0.000 0.801 101 E CB -0.169 29.582 29.700 0.085 0.000 0.750 101 E HN 0.289 nan 8.360 nan 0.000 0.452 102 A N 1.654 124.517 122.820 0.071 0.000 1.884 102 A HA -0.213 4.097 4.320 -0.016 0.000 0.219 102 A C 2.476 180.041 177.584 -0.031 0.000 1.197 102 A CA 1.761 53.887 52.037 0.148 0.000 0.637 102 A CB -0.972 18.230 19.000 0.337 0.000 0.827 102 A HN 0.320 nan 8.150 nan 0.000 0.450 103 L N -0.813 120.357 121.223 -0.089 0.000 2.046 103 L HA -0.178 4.152 4.340 -0.016 0.000 0.208 103 L C 2.580 179.309 176.870 -0.235 0.000 1.077 103 L CA 1.233 55.875 54.840 -0.330 0.000 0.747 103 L CB -0.556 41.416 42.059 -0.145 0.000 0.896 103 L HN 0.274 nan 8.230 nan 0.000 0.432 104 V N -0.098 119.755 119.914 -0.101 0.000 2.295 104 V HA -0.291 3.819 4.120 -0.016 0.000 0.246 104 V C 2.668 178.739 176.094 -0.040 0.000 1.049 104 V CA 2.012 64.288 62.300 -0.039 0.000 1.024 104 V CB -0.562 31.254 31.823 -0.011 0.000 0.648 104 V HN 0.445 nan 8.190 nan 0.000 0.447 105 R N 0.363 120.822 120.500 -0.068 0.000 2.127 105 R HA -0.164 4.167 4.340 -0.016 0.000 0.238 105 R C 2.029 178.291 176.300 -0.063 0.000 1.134 105 R CA 1.540 57.605 56.100 -0.058 0.000 0.975 105 R CB -0.306 29.970 30.300 -0.041 0.000 0.865 105 R HN 0.453 nan 8.270 nan 0.000 0.447 106 Q N -0.589 119.125 119.800 -0.144 0.000 2.403 106 Q HA 0.169 4.500 4.340 -0.016 0.000 0.203 106 Q C 0.645 176.537 176.000 -0.181 0.000 0.932 106 Q CA 0.814 56.503 55.803 -0.189 0.000 0.945 106 Q CB 0.791 29.279 28.738 -0.416 0.000 1.045 106 Q HN 0.622 nan 8.270 nan 0.000 0.511 107 G N 1.285 110.022 108.800 -0.105 0.000 2.176 107 G HA2 -0.257 3.694 3.960 -0.016 0.000 0.252 107 G HA3 -0.257 3.694 3.960 -0.016 0.000 0.252 107 G C 0.534 175.210 174.900 -0.373 0.000 1.024 107 G CA 0.403 45.424 45.100 -0.130 0.000 0.755 107 G HN 0.413 nan 8.290 nan 0.000 0.507 108 L N -0.849 120.180 121.223 -0.322 0.000 2.693 108 L HA 0.629 4.959 4.340 -0.016 0.000 0.235 108 L C 1.205 177.944 176.870 -0.219 0.000 1.127 108 L CA 0.721 55.371 54.840 -0.316 0.000 0.914 108 L CB 0.271 42.098 42.059 -0.387 0.000 1.193 108 L HN 0.599 nan 8.230 nan 0.000 0.502 109 A N 0.564 123.273 122.820 -0.185 0.000 2.594 109 A HA 0.648 4.959 4.320 -0.016 0.000 0.295 109 A C -1.265 176.285 177.584 -0.057 0.000 1.071 109 A CA -0.726 51.247 52.037 -0.106 0.000 0.685 109 A CB 1.604 20.570 19.000 -0.057 0.000 1.285 109 A HN 0.000 nan 8.150 nan 0.000 0.405 110 K N 0.869 121.246 120.400 -0.039 0.000 2.208 110 K HA 0.675 4.985 4.320 -0.016 0.000 0.247 110 K C -0.923 175.699 176.600 0.036 0.000 0.953 110 K CA -0.697 55.624 56.287 0.056 0.000 0.837 110 K CB 1.794 34.304 32.500 0.016 0.000 1.131 110 K HN 0.292 nan 8.250 nan 0.000 0.431 111 V N 1.619 121.571 119.914 0.064 0.000 2.421 111 V HA 0.296 4.406 4.120 -0.016 0.000 0.271 111 V C 0.141 176.204 176.094 -0.052 0.000 1.031 111 V CA 0.184 62.496 62.300 0.020 0.000 1.032 111 V CB -0.003 31.835 31.823 0.024 0.000 1.009 111 V HN 0.938 nan 8.190 nan 0.000 0.477 112 A N 4.302 127.066 122.820 -0.094 0.000 2.530 112 A HA 0.790 5.100 4.320 -0.016 0.000 0.288 112 A C -0.639 176.803 177.584 -0.236 0.000 1.172 112 A CA -0.732 51.125 52.037 -0.300 0.000 0.733 112 A CB 0.671 19.354 19.000 -0.528 0.000 1.320 112 A HN 0.833 nan 8.150 nan 0.000 0.419 113 Y N -1.682 118.452 120.300 -0.276 0.000 3.168 113 Y HA -0.162 4.378 4.550 -0.016 0.000 0.207 113 Y C 0.363 175.796 175.900 -0.778 0.000 1.280 113 Y CA 0.364 58.067 58.100 -0.661 0.000 1.235 113 Y CB -2.372 35.927 38.460 -0.269 0.000 1.370 113 Y HN 0.382 nan 8.280 nan 0.000 0.537 114 V N 1.217 120.866 119.914 -0.441 0.000 2.341 114 V HA 0.001 4.111 4.120 -0.016 0.000 0.248 114 V C 0.059 176.017 176.094 -0.226 0.000 1.107 114 V CA -0.148 62.021 62.300 -0.218 0.000 1.069 114 V CB -0.822 30.945 31.823 -0.093 0.000 1.177 114 V HN 0.194 nan 8.190 nan 0.000 0.492 115 Y N 3.189 123.546 120.300 0.094 0.000 2.491 115 Y HA 0.416 4.957 4.550 -0.015 0.000 0.334 115 Y C 0.767 176.701 175.900 0.056 0.000 0.969 115 Y CA -1.375 56.767 58.100 0.070 0.000 1.241 115 Y CB 0.623 39.124 38.460 0.067 0.000 1.105 115 Y HN 0.448 nan 8.280 nan 0.000 0.503 116 K N 4.944 125.453 120.400 0.182 0.000 2.527 116 K HA -0.011 4.300 4.320 -0.016 0.000 0.278 116 K C -1.580 175.086 176.600 0.110 0.000 0.981 116 K CA -0.748 55.609 56.287 0.117 0.000 1.009 116 K CB 0.470 33.021 32.500 0.086 0.000 0.895 116 K HN 0.388 nan 8.250 nan 0.000 0.493 117 P HA 0.062 nan 4.420 nan 0.000 0.258 117 P C -0.728 176.623 177.300 0.084 0.000 1.416 117 P CA 0.125 63.267 63.100 0.071 0.000 0.927 117 P CB 0.338 32.068 31.700 0.050 0.000 1.444 118 N N 2.423 121.188 118.700 0.108 0.000 3.091 118 N HA 0.016 4.746 4.740 -0.016 0.000 0.301 118 N C 0.554 176.148 175.510 0.141 0.000 1.325 118 N CA 0.154 53.276 53.050 0.119 0.000 1.143 118 N CB -0.586 37.968 38.487 0.112 0.000 1.450 118 N HN 0.329 nan 8.380 nan 0.000 0.542 119 N N -1.844 116.934 118.700 0.130 0.000 2.305 119 N HA 0.034 4.764 4.740 -0.016 0.000 0.248 119 N C 0.577 176.149 175.510 0.104 0.000 1.290 119 N CA -0.188 52.943 53.050 0.134 0.000 0.873 119 N CB -0.171 38.370 38.487 0.089 0.000 1.261 119 N HN -0.213 nan 8.380 nan 0.000 0.504 120 T N 0.296 114.887 114.554 0.061 0.000 2.721 120 T HA -0.153 4.188 4.350 -0.016 0.000 0.268 120 T C 0.504 175.074 174.700 -0.218 0.000 1.038 120 T CA 1.462 63.477 62.100 -0.142 0.000 1.145 120 T CB -0.286 68.405 68.868 -0.294 0.000 0.858 120 T HN 0.464 nan 8.240 nan 0.000 0.459 121 H N 0.095 119.176 119.070 0.017 0.000 2.487 121 H HA 0.315 4.861 4.556 -0.016 0.000 0.290 121 H C 1.768 177.148 175.328 0.086 0.000 1.081 121 H CA -0.175 55.835 56.048 -0.063 0.000 1.116 121 H CB 0.012 29.558 29.762 -0.360 0.000 1.560 121 H HN 0.564 nan 8.280 nan 0.000 0.548 122 E N 1.041 121.349 120.200 0.181 0.000 2.058 122 E HA -0.216 4.124 4.350 -0.016 0.000 0.194 122 E C 1.309 177.970 176.600 0.103 0.000 0.997 122 E CA 1.125 57.607 56.400 0.137 0.000 0.801 122 E CB 0.479 30.234 29.700 0.091 0.000 0.746 122 E HN 0.152 nan 8.360 nan 0.000 0.450 123 Q N -0.109 119.749 119.800 0.096 0.000 2.050 123 Q HA -0.193 4.138 4.340 -0.016 0.000 0.202 123 Q C 1.996 178.044 176.000 0.079 0.000 0.980 123 Q CA 1.914 57.758 55.803 0.069 0.000 0.840 123 Q CB -0.912 27.863 28.738 0.061 0.000 0.898 123 Q HN 0.507 nan 8.270 nan 0.000 0.424 124 H N 0.475 119.564 119.070 0.032 0.000 2.251 124 H HA -0.097 4.450 4.556 -0.015 0.000 0.294 124 H C 1.930 177.262 175.328 0.007 0.000 1.078 124 H CA 2.086 58.141 56.048 0.012 0.000 1.246 124 H CB -0.395 29.364 29.762 -0.005 0.000 1.358 124 H HN 0.157 nan 8.280 nan 0.000 0.488 125 L N -0.048 121.182 121.223 0.012 0.000 2.079 125 L HA -0.190 4.140 4.340 -0.016 0.000 0.210 125 L C 2.793 179.619 176.870 -0.074 0.000 1.081 125 L CA 1.550 56.357 54.840 -0.055 0.000 0.752 125 L CB -0.479 41.629 42.059 0.082 0.000 0.896 125 L HN 0.352 nan 8.230 nan 0.000 0.433 126 R N 0.575 121.054 120.500 -0.035 0.000 2.081 126 R HA -0.199 4.131 4.340 -0.016 0.000 0.235 126 R C 2.246 178.488 176.300 -0.096 0.000 1.131 126 R CA 1.395 57.464 56.100 -0.052 0.000 0.960 126 R CB -0.526 29.755 30.300 -0.032 0.000 0.856 126 R HN 0.391 nan 8.270 nan 0.000 0.436 127 K N 1.080 121.418 120.400 -0.103 0.000 2.097 127 K HA -0.084 4.227 4.320 -0.016 0.000 0.206 127 K C 1.964 178.473 176.600 -0.152 0.000 1.049 127 K CA 1.721 57.938 56.287 -0.118 0.000 0.933 127 K CB 0.043 32.487 32.500 -0.094 0.000 0.717 127 K HN -0.001 nan 8.250 nan 0.000 0.442 128 S N 0.902 116.481 115.700 -0.202 0.000 2.406 128 S HA -0.113 4.347 4.470 -0.016 0.000 0.228 128 S C 1.720 176.244 174.600 -0.127 0.000 1.020 128 S CA 1.070 59.162 58.200 -0.180 0.000 0.965 128 S CB -0.085 62.978 63.200 -0.227 0.000 0.798 128 S HN 0.441 nan 8.310 nan 0.000 0.488 129 E N 1.272 121.403 120.200 -0.115 0.000 2.106 129 E HA -0.107 4.233 4.350 -0.016 0.000 0.192 129 E C 2.149 178.582 176.600 -0.279 0.000 0.984 129 E CA 0.880 57.218 56.400 -0.103 0.000 0.806 129 E CB -0.191 29.481 29.700 -0.047 0.000 0.750 129 E HN 0.475 nan 8.360 nan 0.000 0.458 130 A N 0.807 123.477 122.820 -0.251 0.000 1.908 130 A HA -0.263 4.048 4.320 -0.016 0.000 0.218 130 A C 2.118 179.552 177.584 -0.249 0.000 1.181 130 A CA 1.814 53.684 52.037 -0.279 0.000 0.627 130 A CB -0.612 18.276 19.000 -0.188 0.000 0.818 130 A HN 0.260 nan 8.150 nan 0.000 0.445 131 Q N -0.195 119.498 119.800 -0.178 0.000 2.084 131 Q HA -0.025 4.305 4.340 -0.016 0.000 0.202 131 Q C 2.086 178.010 176.000 -0.125 0.000 0.978 131 Q CA 2.222 57.947 55.803 -0.129 0.000 0.844 131 Q CB -0.639 28.041 28.738 -0.096 0.000 0.898 131 Q HN 0.557 nan 8.270 nan 0.000 0.426 132 A N 0.552 123.297 122.820 -0.125 0.000 1.898 132 A HA -0.184 4.126 4.320 -0.016 0.000 0.216 132 A C 1.925 179.444 177.584 -0.109 0.000 1.181 132 A CA 1.640 53.653 52.037 -0.039 0.000 0.620 132 A CB -0.415 18.646 19.000 0.102 0.000 0.819 132 A HN 0.386 nan 8.150 nan 0.000 0.442 133 K N -0.218 119.866 120.400 -0.528 0.000 2.057 133 K HA -0.128 4.182 4.320 -0.016 0.000 0.206 133 K C 2.091 178.535 176.600 -0.259 0.000 1.050 133 K CA 1.445 57.315 56.287 -0.696 0.000 0.935 133 K CB -0.207 31.604 32.500 -1.148 0.000 0.715 133 K HN 0.388 nan 8.250 nan 0.000 0.439 134 K N 1.494 121.755 120.400 -0.231 0.000 2.074 134 K HA -0.182 4.129 4.320 -0.016 0.000 0.209 134 K C 1.383 177.939 176.600 -0.074 0.000 1.048 134 K CA 1.683 57.890 56.287 -0.134 0.000 0.926 134 K CB 0.093 32.523 32.500 -0.118 0.000 0.713 134 K HN 0.215 nan 8.250 nan 0.000 0.444 135 E N 0.322 120.487 120.200 -0.057 0.000 2.465 135 E HA 0.016 4.356 4.350 -0.016 0.000 0.191 135 E C -0.524 176.083 176.600 0.013 0.000 1.053 135 E CA -0.090 56.299 56.400 -0.018 0.000 0.869 135 E CB 0.528 30.220 29.700 -0.014 0.000 0.977 135 E HN 0.055 nan 8.360 nan 0.000 0.483 136 K N 0.728 121.148 120.400 0.034 0.000 3.071 136 K HA -0.204 4.106 4.320 -0.016 0.000 0.262 136 K C -0.532 176.121 176.600 0.088 0.000 0.977 136 K CA 0.636 56.979 56.287 0.094 0.000 0.721 136 K CB -2.012 30.523 32.500 0.058 0.000 1.293 136 K HN 0.340 nan 8.250 nan 0.000 0.475 137 L N 1.064 122.348 121.223 0.102 0.000 2.331 137 L HA 0.095 4.425 4.340 -0.016 0.000 0.278 137 L C 1.645 178.438 176.870 -0.129 0.000 1.106 137 L CA -0.113 54.734 54.840 0.011 0.000 0.824 137 L CB 0.509 42.575 42.059 0.011 0.000 1.142 137 L HN 0.333 nan 8.230 nan 0.000 0.443 138 N N 2.159 120.702 118.700 -0.261 0.000 1.482 138 N HA -0.379 4.351 4.740 -0.016 0.000 0.143 138 N C 1.267 176.171 175.510 -1.011 0.000 0.494 138 N CA 2.476 55.058 53.050 -0.779 0.000 1.128 138 N CB -0.712 37.290 38.487 -0.809 0.000 1.360 138 N HN 0.594 nan 8.380 nan 0.000 0.441 139 I N 0.013 119.871 120.570 -1.185 0.000 2.185 139 I HA -0.243 3.917 4.170 -0.016 0.000 0.246 139 I C 1.671 177.367 176.117 -0.700 0.000 1.088 139 I CA 1.833 62.562 61.300 -0.952 0.000 1.347 139 I CB -0.333 37.005 38.000 -1.104 0.000 1.041 139 I HN 0.421 nan 8.210 nan 0.000 0.415 140 W N 0.922 122.107 121.300 -0.192 0.000 3.388 140 W HA 0.131 4.784 4.660 -0.011 0.000 0.324 140 W C 1.531 178.006 176.519 -0.074 0.000 1.250 140 W CA -0.449 56.832 57.345 -0.106 0.000 1.809 140 W CB -0.304 29.093 29.460 -0.106 0.000 1.083 140 W HN 0.035 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.733 115.700 0.055 0.000 2.498 141 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 141 S CA 0.000 58.242 58.200 0.071 0.000 1.107 141 S CB 0.000 63.230 63.200 0.049 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517