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 2b8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKDLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RDLKRLDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.339 175.328 0.018 0.000 0.993 1 H CA 0.000 56.056 56.048 0.013 0.000 1.023 1 H CB 0.000 29.777 29.762 0.024 0.000 1.292 2 K N 0.471 120.992 120.400 0.202 0.000 2.152 2 K HA -0.001 4.319 4.320 0.000 0.000 0.206 2 K C 0.795 177.457 176.600 0.104 0.000 1.048 2 K CA 1.471 57.844 56.287 0.144 0.000 0.933 2 K CB -0.494 32.060 32.500 0.090 0.000 0.721 2 K HN 0.280 nan 8.250 nan 0.000 0.447 3 c N 2.334 120.965 118.600 0.053 0.000 2.742 3 c HA 0.239 4.810 4.570 0.000 0.000 0.283 3 c C 0.200 174.268 174.090 -0.036 0.000 1.451 3 c CA -1.297 55.025 56.329 -0.012 0.000 1.785 3 c CB -1.462 41.021 42.510 -0.046 0.000 2.664 3 c HN 0.435 nan 8.230 nan 0.000 0.544 4 D N 0.848 121.246 120.400 -0.004 0.000 2.400 4 D HA 0.109 4.749 4.640 0.000 0.000 0.238 4 D C 1.399 177.679 176.300 -0.032 0.000 1.157 4 D CA -0.101 53.876 54.000 -0.037 0.000 0.889 4 D CB 0.708 41.468 40.800 -0.066 0.000 1.199 4 D HN 0.437 nan 8.370 nan 0.000 0.436 5 I N -0.238 120.312 120.570 -0.033 0.000 2.850 5 I HA -0.114 4.056 4.170 0.000 0.000 0.266 5 I C 1.684 177.805 176.117 0.006 0.000 1.257 5 I CA 0.678 61.976 61.300 -0.002 0.000 1.465 5 I CB -0.807 37.192 38.000 -0.001 0.000 1.091 5 I HN 0.258 nan 8.210 nan 0.000 0.467 6 T N 1.827 116.368 114.554 -0.021 0.000 2.778 6 T HA -0.126 4.224 4.350 0.000 0.000 0.269 6 T C 1.840 176.529 174.700 -0.020 0.000 1.050 6 T CA 1.784 63.866 62.100 -0.030 0.000 1.137 6 T CB -0.400 68.436 68.868 -0.054 0.000 0.860 6 T HN 0.427 nan 8.240 nan 0.000 0.468 7 L N 0.643 121.873 121.223 0.012 0.000 2.042 7 L HA -0.172 4.168 4.340 0.000 0.000 0.210 7 L C 2.858 179.797 176.870 0.116 0.000 1.076 7 L CA 1.464 56.344 54.840 0.067 0.000 0.749 7 L CB -0.576 41.562 42.059 0.132 0.000 0.893 7 L HN 0.262 nan 8.230 nan 0.000 0.432 8 Q N 0.253 120.143 119.800 0.150 0.000 2.079 8 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 8 Q C 2.049 178.070 176.000 0.034 0.000 0.974 8 Q CA 1.480 57.355 55.803 0.120 0.000 0.840 8 Q CB -0.039 28.797 28.738 0.165 0.000 0.898 8 Q HN 0.302 nan 8.270 nan 0.000 0.430 9 E N 0.137 120.349 120.200 0.020 0.000 2.085 9 E HA -0.170 4.180 4.350 0.000 0.000 0.194 9 E C 2.087 178.680 176.600 -0.012 0.000 0.994 9 E CA 1.279 57.678 56.400 -0.002 0.000 0.801 9 E CB -0.255 29.440 29.700 -0.009 0.000 0.743 9 E HN 0.507 nan 8.360 nan 0.000 0.453 10 I N 0.596 121.156 120.570 -0.015 0.000 2.252 10 I HA -0.240 3.930 4.170 0.000 0.000 0.245 10 I C 2.402 178.508 176.117 -0.017 0.000 1.102 10 I CA 0.770 62.057 61.300 -0.022 0.000 1.385 10 I CB -0.169 37.807 38.000 -0.041 0.000 1.064 10 I HN 0.027 nan 8.210 nan 0.000 0.414 11 I N 0.524 121.084 120.570 -0.017 0.000 2.226 11 I HA -0.293 3.877 4.170 0.000 0.000 0.245 11 I C 2.494 178.583 176.117 -0.048 0.000 1.100 11 I CA 1.383 62.657 61.300 -0.043 0.000 1.374 11 I CB -0.333 37.618 38.000 -0.081 0.000 1.057 11 I HN 0.138 nan 8.210 nan 0.000 0.413 12 K N 0.586 120.963 120.400 -0.039 0.000 2.032 12 K HA -0.209 4.111 4.320 0.000 0.000 0.209 12 K C 1.750 178.332 176.600 -0.031 0.000 1.048 12 K CA 1.748 58.014 56.287 -0.036 0.000 0.927 12 K CB -0.311 32.173 32.500 -0.026 0.000 0.712 12 K HN 0.319 nan 8.250 nan 0.000 0.441 13 D N 1.096 121.480 120.400 -0.025 0.000 2.116 13 D HA -0.175 4.465 4.640 0.000 0.000 0.193 13 D C 2.041 178.328 176.300 -0.023 0.000 0.998 13 D CA 1.167 55.153 54.000 -0.023 0.000 0.836 13 D CB -0.239 40.551 40.800 -0.016 0.000 0.951 13 D HN 0.151 nan 8.370 nan 0.000 0.449 14 L N 0.831 122.040 121.223 -0.023 0.000 2.093 14 L HA -0.140 4.200 4.340 0.000 0.000 0.208 14 L C 2.144 178.994 176.870 -0.033 0.000 1.085 14 L CA 0.685 55.510 54.840 -0.025 0.000 0.755 14 L CB -0.364 41.676 42.059 -0.031 0.000 0.904 14 L HN -0.052 nan 8.230 nan 0.000 0.435 15 N N -0.283 118.393 118.700 -0.040 0.000 2.104 15 N HA -0.162 4.578 4.740 0.000 0.000 0.190 15 N C 2.012 177.503 175.510 -0.032 0.000 1.024 15 N CA 1.726 54.751 53.050 -0.041 0.000 0.853 15 N CB -0.314 38.146 38.487 -0.046 0.000 1.008 15 N HN 0.216 nan 8.380 nan 0.000 0.424 16 S N 0.886 116.568 115.700 -0.030 0.000 2.371 16 S HA 0.060 4.530 4.470 0.000 0.000 0.224 16 S C 2.154 176.738 174.600 -0.028 0.000 1.029 16 S CA 0.481 58.664 58.200 -0.028 0.000 0.978 16 S CB -0.217 62.965 63.200 -0.031 0.000 0.833 16 S HN 0.226 nan 8.310 nan 0.000 0.466 17 L N 1.571 122.777 121.223 -0.028 0.000 2.083 17 L HA -0.101 4.239 4.340 0.000 0.000 0.209 17 L C 2.657 179.514 176.870 -0.022 0.000 1.083 17 L CA 1.470 56.295 54.840 -0.026 0.000 0.752 17 L CB -0.985 41.061 42.059 -0.021 0.000 0.899 17 L HN 0.464 nan 8.230 nan 0.000 0.433 18 T N -4.368 110.172 114.554 -0.022 0.000 3.160 18 T HA -0.034 4.316 4.350 0.000 0.000 0.257 18 T C 1.296 175.986 174.700 -0.016 0.000 1.147 18 T CA 0.363 62.451 62.100 -0.020 0.000 1.064 18 T CB -0.133 68.718 68.868 -0.028 0.000 0.949 18 T HN 0.359 nan 8.240 nan 0.000 0.526 19 E N 0.919 121.110 120.200 -0.015 0.000 2.358 19 E HA 0.048 4.398 4.350 0.000 0.000 0.195 19 E C 0.756 177.355 176.600 -0.001 0.000 1.010 19 E CA 0.312 56.707 56.400 -0.008 0.000 0.856 19 E CB 0.097 29.792 29.700 -0.008 0.000 0.795 19 E HN 0.607 nan 8.360 nan 0.000 0.504 20 Q N 1.392 121.191 119.800 -0.002 0.000 2.286 20 Q HA 0.192 4.532 4.340 0.000 0.000 0.257 20 Q C -0.372 175.636 176.000 0.014 0.000 0.941 20 Q CA 0.261 56.069 55.803 0.008 0.000 0.912 20 Q CB 1.313 30.055 28.738 0.007 0.000 1.192 20 Q HN -0.072 nan 8.270 nan 0.000 0.410 21 K N 2.153 122.567 120.400 0.023 0.000 2.723 21 K HA 0.258 4.579 4.320 0.000 0.000 0.229 21 K C -1.177 175.444 176.600 0.035 0.000 1.022 21 K CA -0.096 56.207 56.287 0.025 0.000 1.045 21 K CB 0.756 33.268 32.500 0.020 0.000 1.227 21 K HN 0.752 nan 8.250 nan 0.000 0.516 22 T N -0.457 114.124 114.554 0.045 0.000 2.831 22 T HA 0.231 4.581 4.350 0.000 0.000 0.287 22 T C 0.724 175.455 174.700 0.052 0.000 1.070 22 T CA -0.962 61.171 62.100 0.054 0.000 1.010 22 T CB 0.838 69.753 68.868 0.077 0.000 1.264 22 T HN 0.238 nan 8.240 nan 0.000 0.532 23 L N 0.454 121.705 121.223 0.047 0.000 2.079 23 L HA 0.025 4.365 4.340 0.000 0.000 0.210 23 L C 2.546 179.443 176.870 0.044 0.000 1.081 23 L CA 1.731 56.592 54.840 0.036 0.000 0.752 23 L CB -1.194 40.879 42.059 0.022 0.000 0.896 23 L HN 0.953 nan 8.230 nan 0.000 0.433 24 c N -0.407 118.238 118.600 0.074 0.000 2.429 24 c HA -0.147 4.423 4.570 0.000 0.000 0.277 24 c C 2.856 177.055 174.090 0.182 0.000 1.262 24 c CA 1.556 57.958 56.329 0.121 0.000 1.733 24 c CB -1.143 41.499 42.510 0.221 0.000 2.010 24 c HN 0.788 nan 8.230 nan 0.000 0.483 25 T N -1.953 112.670 114.554 0.115 0.000 3.085 25 T HA -0.018 4.332 4.350 0.000 0.000 0.263 25 T C 1.323 176.054 174.700 0.052 0.000 1.127 25 T CA 0.985 63.120 62.100 0.057 0.000 1.103 25 T CB -0.351 68.531 68.868 0.022 0.000 0.921 25 T HN 0.497 nan 8.240 nan 0.000 0.510 26 E N 0.737 120.976 120.200 0.065 0.000 2.442 26 E HA 0.261 4.611 4.350 0.000 0.000 0.195 26 E C 0.749 177.395 176.600 0.077 0.000 1.030 26 E CA -0.040 56.395 56.400 0.058 0.000 0.869 26 E CB -0.042 29.684 29.700 0.043 0.000 0.857 26 E HN 0.605 nan 8.360 nan 0.000 0.505 27 L N 1.210 122.498 121.223 0.108 0.000 2.472 27 L HA 0.095 4.435 4.340 0.000 0.000 0.260 27 L C 1.064 178.080 176.870 0.243 0.000 1.209 27 L CA -0.083 54.831 54.840 0.122 0.000 0.817 27 L CB 0.394 42.423 42.059 -0.049 0.000 1.106 27 L HN -0.030 nan 8.230 nan 0.000 0.479 28 T N -0.989 113.701 114.554 0.226 0.000 2.952 28 T HA 0.706 5.056 4.350 0.000 0.000 0.286 28 T C -0.339 174.499 174.700 0.230 0.000 1.024 28 T CA -0.756 61.456 62.100 0.187 0.000 1.029 28 T CB 1.879 70.816 68.868 0.115 0.000 1.094 28 T HN 0.459 nan 8.240 nan 0.000 0.515 29 V N -1.780 118.183 119.914 0.083 0.000 3.102 29 V HA 0.697 4.817 4.120 0.000 0.000 0.312 29 V C 0.088 176.148 176.094 -0.056 0.000 1.135 29 V CA -1.135 61.144 62.300 -0.035 0.000 1.022 29 V CB 1.301 32.900 31.823 -0.374 0.000 1.056 29 V HN 1.017 nan 8.190 nan 0.000 0.436 30 T N 2.106 116.612 114.554 -0.079 0.000 2.888 30 T HA 0.110 4.460 4.350 0.000 0.000 0.301 30 T C -0.105 174.584 174.700 -0.019 0.000 1.001 30 T CA 0.653 62.730 62.100 -0.038 0.000 1.147 30 T CB 0.095 68.939 68.868 -0.040 0.000 0.931 30 T HN 0.953 nan 8.240 nan 0.000 0.541 31 D N 3.257 123.692 120.400 0.059 0.000 2.483 31 D HA 0.083 4.723 4.640 0.000 0.000 0.220 31 D C 1.537 177.861 176.300 0.040 0.000 1.173 31 D CA -0.751 53.340 54.000 0.152 0.000 0.964 31 D CB -0.148 40.745 40.800 0.156 0.000 1.046 31 D HN 0.611 nan 8.370 nan 0.000 0.517 32 I N -0.469 120.058 120.570 -0.072 0.000 2.567 32 I HA -0.119 4.051 4.170 0.000 0.000 0.257 32 I C 0.620 176.493 176.117 -0.407 0.000 1.184 32 I CA 0.943 62.056 61.300 -0.313 0.000 1.451 32 I CB -0.378 37.349 38.000 -0.455 0.000 1.089 32 I HN 0.028 nan 8.210 nan 0.000 0.441 33 F N 1.578 121.562 119.950 0.056 0.000 2.692 33 F HA 0.445 4.972 4.527 0.000 0.000 0.303 33 F C 2.226 178.029 175.800 0.005 0.000 1.114 33 F CA 0.243 58.237 58.000 -0.009 0.000 1.361 33 F CB -0.413 38.544 39.000 -0.071 0.000 1.063 33 F HN 0.080 nan 8.300 nan 0.000 0.550 34 A N 0.163 123.051 122.820 0.114 0.000 2.275 34 A HA 0.553 4.873 4.320 0.000 0.000 0.212 34 A C 1.516 179.128 177.584 0.047 0.000 1.201 34 A CA 0.267 52.352 52.037 0.080 0.000 0.843 34 A CB -0.699 18.341 19.000 0.066 0.000 0.873 34 A HN 0.171 nan 8.150 nan 0.000 0.492 35 A N -0.282 122.557 122.820 0.033 0.000 2.466 35 A HA 0.390 4.710 4.320 0.000 0.000 0.238 35 A C 1.248 178.847 177.584 0.024 0.000 1.074 35 A CA 0.396 52.442 52.037 0.016 0.000 0.774 35 A CB 0.116 19.113 19.000 -0.005 0.000 1.015 35 A HN 0.338 nan 8.150 nan 0.000 0.498 36 S N -0.091 115.617 115.700 0.014 0.000 2.607 36 S HA 0.082 4.553 4.470 0.000 0.000 0.224 36 S C 0.742 175.347 174.600 0.009 0.000 0.969 36 S CA 1.085 59.292 58.200 0.012 0.000 0.927 36 S CB -0.323 62.881 63.200 0.007 0.000 0.772 36 S HN 0.771 nan 8.310 nan 0.000 0.533 37 K N 0.786 121.191 120.400 0.008 0.000 2.897 37 K HA -0.093 4.227 4.320 0.000 0.000 0.210 37 K C -1.184 175.413 176.600 -0.006 0.000 1.316 37 K CA 0.401 56.691 56.287 0.005 0.000 0.657 37 K CB -1.823 30.680 32.500 0.005 0.000 2.332 37 K HN 0.468 nan 8.250 nan 0.000 0.576 38 N N 0.060 118.754 118.700 -0.010 0.000 2.806 38 N HA 0.178 4.918 4.740 0.000 0.000 0.315 38 N C -0.810 174.687 175.510 -0.021 0.000 1.738 38 N CA 0.024 53.065 53.050 -0.014 0.000 0.993 38 N CB 1.616 40.097 38.487 -0.010 0.000 1.324 38 N HN 0.256 nan 8.380 nan 0.000 0.493 39 T N -3.572 110.963 114.554 -0.031 0.000 2.868 39 T HA 0.437 4.787 4.350 0.000 0.000 0.306 39 T C -0.232 174.435 174.700 -0.056 0.000 1.224 39 T CA -0.724 61.351 62.100 -0.041 0.000 1.012 39 T CB 1.431 70.270 68.868 -0.049 0.000 1.221 39 T HN 0.110 nan 8.240 nan 0.000 0.499 40 T N 0.056 114.576 114.554 -0.056 0.000 2.748 40 T HA 0.171 4.521 4.350 0.000 0.000 0.304 40 T C 1.262 175.883 174.700 -0.132 0.000 1.041 40 T CA 0.351 62.409 62.100 -0.071 0.000 1.033 40 T CB 0.451 69.291 68.868 -0.047 0.000 0.995 40 T HN 0.824 nan 8.240 nan 0.000 0.536 41 E N 1.011 121.113 120.200 -0.163 0.000 2.058 41 E HA -0.157 4.193 4.350 0.000 0.000 0.194 41 E C 2.120 178.471 176.600 -0.415 0.000 0.997 41 E CA 1.309 57.508 56.400 -0.335 0.000 0.801 41 E CB -0.046 29.512 29.700 -0.237 0.000 0.746 41 E HN 0.619 nan 8.360 nan 0.000 0.450 42 K N 0.287 120.611 120.400 -0.126 0.000 2.063 42 K HA -0.228 4.092 4.320 0.000 0.000 0.208 42 K C 2.188 178.791 176.600 0.005 0.000 1.048 42 K CA 1.645 57.951 56.287 0.032 0.000 0.928 42 K CB -0.124 32.405 32.500 0.048 0.000 0.713 42 K HN 0.126 nan 8.250 nan 0.000 0.442 43 E N -0.030 120.141 120.200 -0.048 0.000 2.106 43 E HA -0.135 4.215 4.350 0.000 0.000 0.192 43 E C 1.644 178.198 176.600 -0.077 0.000 0.984 43 E CA 1.490 57.869 56.400 -0.035 0.000 0.806 43 E CB 0.132 29.810 29.700 -0.036 0.000 0.750 43 E HN 0.133 nan 8.360 nan 0.000 0.458 44 T N 0.225 114.677 114.554 -0.171 0.000 2.746 44 T HA -0.136 4.214 4.350 0.000 0.000 0.267 44 T C 1.212 175.835 174.700 -0.129 0.000 1.039 44 T CA 1.348 63.331 62.100 -0.195 0.000 1.142 44 T CB -0.346 68.355 68.868 -0.278 0.000 0.866 44 T HN 0.172 nan 8.240 nan 0.000 0.444 45 F N 0.805 120.734 119.950 -0.035 0.000 2.171 45 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 45 F C 2.829 178.518 175.800 -0.185 0.000 1.090 45 F CA -0.191 57.762 58.000 -0.078 0.000 1.293 45 F CB -1.453 37.517 39.000 -0.050 0.000 1.013 45 F HN 0.277 nan 8.300 nan 0.000 0.486 46 c N 0.975 119.591 118.600 0.027 0.000 2.446 46 c HA -0.133 4.438 4.570 0.000 0.000 0.277 46 c C 2.955 176.941 174.090 -0.172 0.000 1.275 46 c CA 0.872 57.146 56.329 -0.091 0.000 1.727 46 c CB -1.079 41.486 42.510 0.093 0.000 2.010 46 c HN 0.437 nan 8.230 nan 0.000 0.486 47 R N 0.832 121.281 120.500 -0.085 0.000 2.083 47 R HA -0.092 4.248 4.340 0.000 0.000 0.237 47 R C 2.522 178.767 176.300 -0.092 0.000 1.137 47 R CA 1.855 57.904 56.100 -0.085 0.000 0.951 47 R CB -0.569 29.668 30.300 -0.104 0.000 0.851 47 R HN 0.625 nan 8.270 nan 0.000 0.434 48 A N 1.048 123.836 122.820 -0.054 0.000 1.898 48 A HA -0.077 4.243 4.320 0.000 0.000 0.216 48 A C 2.359 179.911 177.584 -0.053 0.000 1.181 48 A CA 1.594 53.689 52.037 0.097 0.000 0.620 48 A CB -0.723 18.386 19.000 0.181 0.000 0.819 48 A HN 0.404 nan 8.150 nan 0.000 0.442 49 A N -1.108 121.514 122.820 -0.330 0.000 1.972 49 A HA -0.069 4.251 4.320 0.000 0.000 0.219 49 A C 2.272 179.584 177.584 -0.454 0.000 1.169 49 A CA 2.259 53.881 52.037 -0.692 0.000 0.635 49 A CB -1.096 16.831 19.000 -1.787 0.000 0.810 49 A HN 0.432 nan 8.150 nan 0.000 0.446 50 T N -0.205 114.170 114.554 -0.298 0.000 2.770 50 T HA -0.109 4.241 4.350 0.000 0.000 0.263 50 T C 2.060 176.736 174.700 -0.040 0.000 1.039 50 T CA 1.966 64.078 62.100 0.019 0.000 1.142 50 T CB -0.674 68.236 68.868 0.070 0.000 0.868 50 T HN 0.624 nan 8.240 nan 0.000 0.435 51 V N 0.649 120.501 119.914 -0.103 0.000 2.427 51 V HA -0.043 4.077 4.120 0.000 0.000 0.248 51 V C 2.273 178.271 176.094 -0.160 0.000 1.051 51 V CA 1.481 63.683 62.300 -0.163 0.000 1.048 51 V CB -1.201 30.449 31.823 -0.289 0.000 0.666 51 V HN 0.428 nan 8.190 nan 0.000 0.456 52 L N -0.156 120.993 121.223 -0.124 0.000 2.093 52 L HA -0.050 4.290 4.340 0.000 0.000 0.208 52 L C 2.977 179.817 176.870 -0.050 0.000 1.085 52 L CA 2.072 56.899 54.840 -0.023 0.000 0.755 52 L CB -0.638 41.462 42.059 0.068 0.000 0.904 52 L HN 0.306 nan 8.230 nan 0.000 0.435 53 R N 0.183 120.594 120.500 -0.149 0.000 2.075 53 R HA -0.179 4.161 4.340 0.000 0.000 0.232 53 R C 2.332 178.247 176.300 -0.641 0.000 1.126 53 R CA 1.385 57.163 56.100 -0.537 0.000 0.963 53 R CB -0.073 30.198 30.300 -0.049 0.000 0.858 53 R HN 0.391 nan 8.270 nan 0.000 0.435 54 Q N -0.611 118.971 119.800 -0.363 0.000 2.077 54 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 54 Q C 1.906 177.610 176.000 -0.494 0.000 0.989 54 Q CA 2.092 57.606 55.803 -0.480 0.000 0.853 54 Q CB -0.285 28.291 28.738 -0.271 0.000 0.907 54 Q HN 0.319 nan 8.270 nan 0.000 0.418 55 F N 0.745 120.513 119.950 -0.304 0.000 2.051 55 F HA -0.290 4.237 4.527 0.000 0.000 0.296 55 F C 2.292 178.098 175.800 0.010 0.000 1.122 55 F CA 1.851 59.814 58.000 -0.061 0.000 1.201 55 F CB -0.500 38.520 39.000 0.033 0.000 0.978 55 F HN 0.208 nan 8.300 nan 0.000 0.472 56 Y N -0.847 119.624 120.300 0.284 0.000 2.293 56 Y HA 0.009 4.559 4.550 0.000 0.000 0.291 56 Y C 2.203 178.131 175.900 0.047 0.000 1.137 56 Y CA 0.867 59.089 58.100 0.203 0.000 1.202 56 Y CB -1.797 36.770 38.460 0.178 0.000 0.990 56 Y HN -0.020 nan 8.280 nan 0.000 0.537 57 S N 0.159 115.732 115.700 -0.213 0.000 2.356 57 S HA -0.199 4.271 4.470 0.000 0.000 0.223 57 S C 1.623 176.196 174.600 -0.045 0.000 1.032 57 S CA 1.713 59.841 58.200 -0.120 0.000 1.005 57 S CB -0.656 62.342 63.200 -0.337 0.000 0.867 57 S HN 0.768 nan 8.310 nan 0.000 0.449 58 H N -0.944 117.963 119.070 -0.271 0.000 2.470 58 H HA 0.079 4.635 4.556 -0.000 0.000 0.289 58 H C 1.348 176.360 175.328 -0.527 0.000 1.033 58 H CA 0.981 56.760 56.048 -0.449 0.000 1.331 58 H CB 0.122 29.486 29.762 -0.664 0.000 1.414 58 H HN 0.504 nan 8.280 nan 0.000 0.545 59 H N -1.012 118.031 119.070 -0.045 0.000 2.755 59 H HA 0.044 4.600 4.556 0.000 0.000 0.273 59 H C 1.806 177.237 175.328 0.172 0.000 1.055 59 H CA -0.099 55.918 56.048 -0.052 0.000 1.191 59 H CB 0.807 30.357 29.762 -0.353 0.000 1.536 59 H HN 0.308 nan 8.280 nan 0.000 0.529 60 E N 1.879 122.248 120.200 0.282 0.000 2.118 60 E HA -0.153 4.197 4.350 0.000 0.000 0.195 60 E C 0.857 177.688 176.600 0.385 0.000 0.992 60 E CA 1.088 57.698 56.400 0.349 0.000 0.804 60 E CB 0.263 30.108 29.700 0.242 0.000 0.741 60 E HN 0.281 nan 8.360 nan 0.000 0.458 61 K N 0.879 121.407 120.400 0.213 0.000 2.514 61 K HA 0.076 4.396 4.320 0.000 0.000 0.207 61 K C -0.490 176.147 176.600 0.062 0.000 1.035 61 K CA -0.225 56.142 56.287 0.133 0.000 1.113 61 K CB 0.601 33.158 32.500 0.096 0.000 0.846 61 K HN 0.072 nan 8.250 nan 0.000 0.491 62 D N 2.071 122.516 120.400 0.076 0.000 2.383 62 D HA -0.031 4.609 4.640 0.000 0.000 0.252 62 D C 1.250 177.536 176.300 -0.023 0.000 1.166 62 D CA 0.322 54.353 54.000 0.052 0.000 0.879 62 D CB 1.532 42.431 40.800 0.164 0.000 1.164 62 D HN 0.216 nan 8.370 nan 0.000 0.462 63 T N 1.993 116.531 114.554 -0.027 0.000 2.929 63 T HA -0.161 4.189 4.350 0.000 0.000 0.271 63 T C 1.621 176.289 174.700 -0.053 0.000 1.085 63 T CA 0.865 62.935 62.100 -0.051 0.000 1.125 63 T CB -0.041 68.804 68.868 -0.039 0.000 0.874 63 T HN 0.426 nan 8.240 nan 0.000 0.494 64 R N -0.294 120.185 120.500 -0.034 0.000 2.235 64 R HA 0.170 4.510 4.340 0.000 0.000 0.213 64 R C 2.146 178.419 176.300 -0.045 0.000 1.059 64 R CA 1.054 57.135 56.100 -0.031 0.000 0.997 64 R CB -0.424 29.864 30.300 -0.020 0.000 0.884 64 R HN 0.455 nan 8.270 nan 0.000 0.462 65 c N -0.510 118.036 118.600 -0.090 0.000 2.609 65 c HA 0.230 4.800 4.570 0.000 0.000 0.305 65 c C 2.222 176.089 174.090 -0.371 0.000 1.319 65 c CA -0.325 55.915 56.329 -0.147 0.000 1.793 65 c CB -0.298 42.157 42.510 -0.092 0.000 2.260 65 c HN 0.391 nan 8.230 nan 0.000 0.535 66 L N 1.396 122.396 121.223 -0.372 0.000 2.191 66 L HA 0.138 4.478 4.340 0.000 0.000 0.212 66 L C 1.338 178.173 176.870 -0.059 0.000 1.103 66 L CA 1.528 56.174 54.840 -0.324 0.000 0.769 66 L CB -0.739 41.191 42.059 -0.215 0.000 0.908 66 L HN 0.607 nan 8.230 nan 0.000 0.438 67 G N -2.177 106.593 108.800 -0.049 0.000 2.712 67 G HA2 -0.002 3.958 3.960 0.000 0.000 0.686 67 G HA3 -0.002 3.958 3.960 0.000 0.000 0.686 67 G C 0.220 175.113 174.900 -0.012 0.000 1.181 67 G CA -0.377 44.741 45.100 0.030 0.000 0.762 67 G HN 0.157 nan 8.290 nan 0.000 0.641 68 A N 0.830 123.655 122.820 0.010 0.000 1.911 68 A HA 0.580 4.900 4.320 0.000 0.000 0.212 68 A C 1.894 179.489 177.584 0.018 0.000 1.189 68 A CA 2.403 54.437 52.037 -0.005 0.000 0.639 68 A CB -0.464 18.537 19.000 0.000 0.000 0.839 68 A HN 2.426 nan 8.150 nan 0.000 0.449 69 T N -4.053 110.533 114.554 0.055 0.000 2.881 69 T HA 0.618 4.968 4.350 0.000 0.000 0.278 69 T C 1.223 175.998 174.700 0.126 0.000 0.982 69 T CA -0.027 62.115 62.100 0.070 0.000 0.989 69 T CB 1.442 70.349 68.868 0.065 0.000 1.058 69 T HN 0.524 nan 8.240 nan 0.000 0.529 70 A N -0.036 122.858 122.820 0.123 0.000 1.902 70 A HA -0.120 4.200 4.320 0.000 0.000 0.217 70 A C 2.419 180.119 177.584 0.193 0.000 1.181 70 A CA 1.989 54.130 52.037 0.173 0.000 0.623 70 A CB -1.273 17.792 19.000 0.108 0.000 0.818 70 A HN 0.984 nan 8.150 nan 0.000 0.443 71 Q N -0.694 119.189 119.800 0.138 0.000 2.084 71 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 71 Q C 2.230 178.343 176.000 0.188 0.000 0.978 71 Q CA 1.921 57.813 55.803 0.149 0.000 0.844 71 Q CB -0.172 28.625 28.738 0.099 0.000 0.898 71 Q HN 0.800 nan 8.270 nan 0.000 0.426 72 Q N -0.744 119.159 119.800 0.171 0.000 2.079 72 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 72 Q C 1.879 178.040 176.000 0.267 0.000 0.974 72 Q CA 1.326 57.234 55.803 0.176 0.000 0.840 72 Q CB -0.165 28.652 28.738 0.131 0.000 0.898 72 Q HN 0.366 nan 8.270 nan 0.000 0.430 73 F N 0.716 120.732 119.950 0.111 0.000 2.146 73 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 73 F C 2.217 178.120 175.800 0.170 0.000 1.096 73 F CA 1.884 59.963 58.000 0.133 0.000 1.275 73 F CB -0.644 38.418 39.000 0.102 0.000 1.008 73 F HN 0.160 nan 8.300 nan 0.000 0.480 74 H N 0.249 119.324 119.070 0.009 0.000 2.319 74 H HA -0.099 4.456 4.556 -0.000 0.000 0.299 74 H C 2.438 177.732 175.328 -0.057 0.000 1.092 74 H CA 2.327 58.307 56.048 -0.114 0.000 1.302 74 H CB -0.204 29.534 29.762 -0.041 0.000 1.373 74 H HN 0.183 nan 8.280 nan 0.000 0.497 75 R N -1.326 119.144 120.500 -0.050 0.000 2.115 75 R HA -0.139 4.201 4.340 0.000 0.000 0.230 75 R C 2.264 178.535 176.300 -0.050 0.000 1.111 75 R CA 1.349 57.392 56.100 -0.095 0.000 0.976 75 R CB -0.390 29.933 30.300 0.039 0.000 0.870 75 R HN 0.511 nan 8.270 nan 0.000 0.445 76 H N 1.271 120.326 119.070 -0.025 0.000 2.326 76 H HA -0.034 4.522 4.556 -0.001 0.000 0.301 76 H C 1.689 176.990 175.328 -0.045 0.000 1.081 76 H CA 1.702 57.767 56.048 0.028 0.000 1.334 76 H CB 0.197 30.050 29.762 0.151 0.000 1.385 76 H HN -0.035 nan 8.280 nan 0.000 0.504 77 K N -0.040 120.221 120.400 -0.233 0.000 2.097 77 K HA -0.169 4.151 4.320 0.000 0.000 0.206 77 K C 2.401 178.819 176.600 -0.303 0.000 1.049 77 K CA 1.577 57.669 56.287 -0.324 0.000 0.933 77 K CB -0.051 32.217 32.500 -0.386 0.000 0.717 77 K HN 0.494 nan 8.250 nan 0.000 0.442 78 Q N 0.572 120.171 119.800 -0.334 0.000 2.084 78 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 78 Q C 2.224 178.108 176.000 -0.192 0.000 0.978 78 Q CA 1.182 56.818 55.803 -0.278 0.000 0.844 78 Q CB -0.124 28.411 28.738 -0.339 0.000 0.898 78 Q HN 0.208 nan 8.270 nan 0.000 0.426 79 L N 0.576 121.692 121.223 -0.178 0.000 2.017 79 L HA -0.214 4.126 4.340 0.000 0.000 0.208 79 L C 2.005 178.807 176.870 -0.114 0.000 1.073 79 L CA 1.499 56.272 54.840 -0.112 0.000 0.745 79 L CB -0.352 41.675 42.059 -0.053 0.000 0.894 79 L HN 0.192 nan 8.230 nan 0.000 0.432 80 I N -0.381 120.069 120.570 -0.201 0.000 2.226 80 I HA -0.247 3.923 4.170 0.000 0.000 0.245 80 I C 2.719 178.725 176.117 -0.184 0.000 1.100 80 I CA 1.343 62.548 61.300 -0.158 0.000 1.374 80 I CB -1.329 36.543 38.000 -0.214 0.000 1.057 80 I HN 0.364 nan 8.210 nan 0.000 0.413 81 R N 0.633 121.025 120.500 -0.180 0.000 2.083 81 R HA -0.196 4.144 4.340 0.000 0.000 0.237 81 R C 1.890 178.111 176.300 -0.131 0.000 1.137 81 R CA 1.753 57.758 56.100 -0.158 0.000 0.951 81 R CB -0.251 29.968 30.300 -0.136 0.000 0.851 81 R HN 0.396 nan 8.270 nan 0.000 0.434 82 D N 0.491 120.827 120.400 -0.107 0.000 2.144 82 D HA -0.094 4.546 4.640 0.000 0.000 0.200 82 D C 2.006 178.276 176.300 -0.050 0.000 0.978 82 D CA 0.847 54.805 54.000 -0.070 0.000 0.833 82 D CB -0.131 40.633 40.800 -0.060 0.000 0.961 82 D HN 0.172 nan 8.370 nan 0.000 0.470 83 L N 0.564 121.761 121.223 -0.044 0.000 2.046 83 L HA -0.168 4.173 4.340 0.000 0.000 0.208 83 L C 2.323 179.183 176.870 -0.018 0.000 1.077 83 L CA 1.216 56.072 54.840 0.026 0.000 0.747 83 L CB -0.247 41.894 42.059 0.138 0.000 0.896 83 L HN -0.032 nan 8.230 nan 0.000 0.432 84 K N -0.251 120.007 120.400 -0.237 0.000 2.097 84 K HA -0.148 4.172 4.320 0.000 0.000 0.206 84 K C 2.256 178.812 176.600 -0.073 0.000 1.049 84 K CA 1.168 57.268 56.287 -0.312 0.000 0.933 84 K CB -0.104 32.117 32.500 -0.466 0.000 0.717 84 K HN 0.223 nan 8.250 nan 0.000 0.442 85 R N 0.585 121.047 120.500 -0.063 0.000 2.073 85 R HA -0.126 4.214 4.340 0.000 0.000 0.234 85 R C 2.366 178.671 176.300 0.008 0.000 1.134 85 R CA 1.177 57.263 56.100 -0.022 0.000 0.952 85 R CB -0.417 29.863 30.300 -0.033 0.000 0.850 85 R HN 0.111 nan 8.270 nan 0.000 0.433 86 L N 1.124 122.353 121.223 0.010 0.000 2.056 86 L HA -0.147 4.193 4.340 0.000 0.000 0.207 86 L C 1.559 178.449 176.870 0.032 0.000 1.078 86 L CA 2.011 56.862 54.840 0.017 0.000 0.749 86 L CB -0.567 41.509 42.059 0.028 0.000 0.901 86 L HN 0.038 nan 8.230 nan 0.000 0.433 87 D N -0.611 119.840 120.400 0.086 0.000 2.097 87 D HA -0.250 4.390 4.640 0.000 0.000 0.195 87 D C 2.385 178.800 176.300 0.192 0.000 0.989 87 D CA 1.415 55.489 54.000 0.124 0.000 0.827 87 D CB -0.107 40.911 40.800 0.362 0.000 0.966 87 D HN 0.315 nan 8.370 nan 0.000 0.456 88 R N 0.057 120.691 120.500 0.224 0.000 2.096 88 R HA -0.183 4.157 4.340 0.000 0.000 0.240 88 R C 1.830 178.226 176.300 0.159 0.000 1.139 88 R CA 1.739 57.975 56.100 0.226 0.000 0.952 88 R CB -0.191 30.178 30.300 0.115 0.000 0.854 88 R HN 0.207 nan 8.270 nan 0.000 0.436 89 N N 0.576 119.315 118.700 0.065 0.000 2.142 89 N HA -0.140 4.600 4.740 0.000 0.000 0.186 89 N C 1.921 177.399 175.510 -0.054 0.000 1.023 89 N CA 1.196 54.249 53.050 0.004 0.000 0.852 89 N CB -0.201 38.269 38.487 -0.029 0.000 0.998 89 N HN 0.276 nan 8.380 nan 0.000 0.424 90 L N -0.893 120.274 121.223 -0.093 0.000 2.046 90 L HA -0.116 4.224 4.340 0.000 0.000 0.208 90 L C 2.186 178.984 176.870 -0.119 0.000 1.077 90 L CA 1.075 55.795 54.840 -0.199 0.000 0.747 90 L CB -0.400 41.528 42.059 -0.218 0.000 0.896 90 L HN 0.228 nan 8.230 nan 0.000 0.432 91 W N -0.138 121.183 121.300 0.035 0.000 2.363 91 W HA -0.113 4.547 4.660 0.000 0.000 0.296 91 W C 2.509 179.050 176.519 0.036 0.000 1.212 91 W CA 0.757 58.132 57.345 0.050 0.000 1.260 91 W CB -0.625 28.867 29.460 0.053 0.000 1.131 91 W HN 0.140 nan 8.180 nan 0.000 0.530 92 G N 0.076 109.018 108.800 0.236 0.000 2.442 92 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 92 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 92 G C 1.309 176.300 174.900 0.150 0.000 1.141 92 G CA 0.857 46.055 45.100 0.163 0.000 0.763 92 G HN 0.098 nan 8.290 nan 0.000 0.554 93 L N 0.650 121.892 121.223 0.032 0.000 2.270 93 L HA 0.352 4.692 4.340 0.000 0.000 0.210 93 L C 3.026 179.953 176.870 0.094 0.000 1.104 93 L CA 1.247 56.052 54.840 -0.058 0.000 0.804 93 L CB -0.388 41.307 42.059 -0.606 0.000 0.937 93 L HN 0.255 nan 8.230 nan 0.000 0.450 94 A N -0.761 122.160 122.820 0.168 0.000 1.872 94 A HA 0.214 4.534 4.320 0.000 0.000 0.214 94 A C 1.809 179.502 177.584 0.181 0.000 1.187 94 A CA 1.009 53.194 52.037 0.248 0.000 0.614 94 A CB -1.010 18.143 19.000 0.255 0.000 0.826 94 A HN 0.498 nan 8.150 nan 0.000 0.442 95 G N -1.614 107.295 108.800 0.182 0.000 2.283 95 G HA2 -0.140 3.820 3.960 0.000 0.000 0.280 95 G HA3 -0.140 3.820 3.960 0.000 0.000 0.280 95 G C -0.183 174.793 174.900 0.127 0.000 1.029 95 G CA 0.811 45.987 45.100 0.127 0.000 0.840 95 G HN 0.788 nan 8.290 nan 0.000 0.505 96 L N -2.110 119.229 121.223 0.193 0.000 2.591 96 L HA 0.455 4.796 4.340 0.000 0.000 0.257 96 L C 0.408 177.443 176.870 0.276 0.000 0.935 96 L CA -0.688 54.255 54.840 0.173 0.000 0.873 96 L CB 1.815 43.958 42.059 0.140 0.000 1.397 96 L HN 0.023 nan 8.230 nan 0.000 0.414 97 N N -0.936 117.869 118.700 0.175 0.000 2.348 97 N HA 0.079 4.819 4.740 0.000 0.000 0.183 97 N C -0.289 175.325 175.510 0.173 0.000 1.094 97 N CA 0.227 53.384 53.050 0.179 0.000 0.885 97 N CB 0.654 39.120 38.487 -0.034 0.000 1.065 97 N HN 0.556 nan 8.380 nan 0.000 0.472 98 S N 0.846 116.615 115.700 0.114 0.000 2.485 98 S HA 0.391 4.861 4.470 0.000 0.000 0.312 98 S C -0.170 174.478 174.600 0.081 0.000 1.102 98 S CA -0.851 57.398 58.200 0.081 0.000 1.066 98 S CB -0.360 62.869 63.200 0.049 0.000 1.102 98 S HN 0.344 nan 8.310 nan 0.000 0.519 99 c N 0.578 119.228 118.600 0.084 0.000 3.354 99 c HA 0.475 5.045 4.570 0.000 0.000 0.314 99 c C -3.154 170.961 174.090 0.041 0.000 1.019 99 c CA -2.119 54.243 56.329 0.056 0.000 1.293 99 c CB -0.920 41.626 42.510 0.059 0.000 1.747 99 c HN 0.490 nan 8.230 nan 0.000 0.580 100 P HA 0.265 nan 4.420 nan 0.000 0.267 100 P C 0.284 177.586 177.300 0.004 0.000 1.209 100 P CA 0.376 63.487 63.100 0.019 0.000 0.763 100 P CB 0.809 32.517 31.700 0.014 0.000 0.816 101 V N 1.353 121.266 119.914 -0.001 0.000 2.383 101 V HA 0.363 4.483 4.120 0.000 0.000 0.275 101 V C 0.579 176.666 176.094 -0.012 0.000 1.036 101 V CA -0.089 62.200 62.300 -0.018 0.000 0.889 101 V CB 1.436 33.240 31.823 -0.032 0.000 0.985 101 V HN 0.424 nan 8.190 nan 0.000 0.459 102 K N 1.922 122.314 120.400 -0.013 0.000 2.355 102 K HA 0.275 4.595 4.320 0.000 0.000 0.198 102 K C 0.125 176.723 176.600 -0.005 0.000 1.039 102 K CA -0.231 56.052 56.287 -0.006 0.000 1.075 102 K CB 0.571 33.069 32.500 -0.004 0.000 0.870 102 K HN 0.742 nan 8.250 nan 0.000 0.540 103 E N 0.969 121.163 120.200 -0.009 0.000 2.413 103 E HA -0.013 4.337 4.350 0.000 0.000 0.263 103 E C 0.727 177.331 176.600 0.007 0.000 1.015 103 E CA 0.039 56.439 56.400 -0.001 0.000 0.916 103 E CB 0.937 30.635 29.700 -0.003 0.000 0.947 103 E HN 0.211 nan 8.360 nan 0.000 0.440 104 A N 4.287 127.114 122.820 0.013 0.000 1.878 104 A HA -0.075 4.245 4.320 0.000 0.000 0.213 104 A C 1.090 178.689 177.584 0.024 0.000 1.192 104 A CA 0.365 52.412 52.037 0.016 0.000 0.619 104 A CB -0.318 18.691 19.000 0.016 0.000 0.837 104 A HN 0.728 nan 8.150 nan 0.000 0.446 105 N N 1.332 120.050 118.700 0.031 0.000 2.357 105 N HA -0.041 4.699 4.740 0.000 0.000 0.257 105 N C -0.903 174.637 175.510 0.050 0.000 1.250 105 N CA 0.387 53.463 53.050 0.043 0.000 0.862 105 N CB 0.248 38.766 38.487 0.052 0.000 1.066 105 N HN 0.309 nan 8.380 nan 0.000 0.468 106 Q N 1.640 121.472 119.800 0.054 0.000 2.293 106 Q HA 0.242 4.582 4.340 0.000 0.000 0.261 106 Q C -0.406 175.643 176.000 0.081 0.000 0.960 106 Q CA -0.568 55.272 55.803 0.062 0.000 0.882 106 Q CB 1.863 30.635 28.738 0.057 0.000 1.275 106 Q HN 0.697 nan 8.270 nan 0.000 0.445 107 S N 0.278 116.042 115.700 0.106 0.000 2.621 107 S HA 0.578 5.048 4.470 0.000 0.000 0.302 107 S C 0.173 174.840 174.600 0.113 0.000 1.093 107 S CA -0.567 57.708 58.200 0.124 0.000 1.017 107 S CB 1.376 64.687 63.200 0.185 0.000 1.077 107 S HN 0.582 nan 8.310 nan 0.000 0.517 108 T N 0.583 115.197 114.554 0.100 0.000 2.906 108 T HA 0.107 4.457 4.350 0.000 0.000 0.320 108 T C 1.192 175.939 174.700 0.079 0.000 1.088 108 T CA -0.258 61.893 62.100 0.085 0.000 1.120 108 T CB 0.174 69.081 68.868 0.066 0.000 1.000 108 T HN 0.739 nan 8.240 nan 0.000 0.550 109 L N 1.072 122.297 121.223 0.003 0.000 2.042 109 L HA -0.040 4.300 4.340 0.000 0.000 0.210 109 L C 2.715 179.589 176.870 0.006 0.000 1.076 109 L CA 2.205 56.970 54.840 -0.126 0.000 0.749 109 L CB -0.992 40.767 42.059 -0.499 0.000 0.893 109 L HN 0.998 nan 8.230 nan 0.000 0.432 110 E N -0.641 119.562 120.200 0.006 0.000 2.049 110 E HA -0.289 4.061 4.350 0.000 0.000 0.198 110 E C 1.845 178.475 176.600 0.050 0.000 1.007 110 E CA 1.735 58.148 56.400 0.021 0.000 0.809 110 E CB -0.086 29.625 29.700 0.018 0.000 0.749 110 E HN 0.578 nan 8.360 nan 0.000 0.450 111 N N -0.174 118.571 118.700 0.075 0.000 2.188 111 N HA -0.140 4.600 4.740 0.000 0.000 0.184 111 N C 1.594 177.166 175.510 0.104 0.000 1.018 111 N CA 0.864 53.957 53.050 0.071 0.000 0.858 111 N CB -0.481 38.053 38.487 0.078 0.000 0.989 111 N HN 0.218 nan 8.380 nan 0.000 0.426 112 F N 1.713 121.686 119.950 0.038 0.000 2.102 112 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 112 F C 2.034 177.881 175.800 0.078 0.000 1.105 112 F CA 1.068 59.136 58.000 0.113 0.000 1.239 112 F CB -0.238 38.818 39.000 0.094 0.000 0.991 112 F HN -0.076 nan 8.300 nan 0.000 0.474 113 L N -0.022 121.320 121.223 0.199 0.000 2.046 113 L HA -0.185 4.155 4.340 0.000 0.000 0.208 113 L C 2.513 179.339 176.870 -0.074 0.000 1.077 113 L CA 1.200 56.075 54.840 0.058 0.000 0.747 113 L CB -0.765 41.335 42.059 0.068 0.000 0.896 113 L HN 0.116 nan 8.230 nan 0.000 0.432 114 E N -0.030 120.129 120.200 -0.069 0.000 2.110 114 E HA -0.230 4.120 4.350 0.000 0.000 0.193 114 E C 2.241 178.725 176.600 -0.193 0.000 0.988 114 E CA 0.915 57.253 56.400 -0.104 0.000 0.804 114 E CB -0.102 29.556 29.700 -0.069 0.000 0.745 114 E HN 0.222 nan 8.360 nan 0.000 0.458 115 R N 1.042 121.373 120.500 -0.282 0.000 2.075 115 R HA -0.080 4.260 4.340 0.000 0.000 0.232 115 R C 2.256 178.159 176.300 -0.663 0.000 1.126 115 R CA 0.653 56.457 56.100 -0.493 0.000 0.963 115 R CB -0.836 29.073 30.300 -0.652 0.000 0.858 115 R HN 0.160 nan 8.270 nan 0.000 0.435 116 L N 1.057 121.907 121.223 -0.621 0.000 2.083 116 L HA -0.078 4.262 4.340 0.000 0.000 0.209 116 L C 2.066 178.798 176.870 -0.229 0.000 1.083 116 L CA 1.929 56.511 54.840 -0.429 0.000 0.752 116 L CB -0.606 41.317 42.059 -0.227 0.000 0.899 116 L HN 0.199 nan 8.230 nan 0.000 0.433 117 K N -1.344 118.944 120.400 -0.186 0.000 2.057 117 K HA -0.168 4.152 4.320 0.000 0.000 0.207 117 K C 1.875 178.399 176.600 -0.126 0.000 1.049 117 K CA 1.879 58.094 56.287 -0.120 0.000 0.931 117 K CB -0.181 32.259 32.500 -0.100 0.000 0.714 117 K HN 0.396 nan 8.250 nan 0.000 0.440 118 T N 1.622 116.074 114.554 -0.170 0.000 2.684 118 T HA -0.154 4.196 4.350 0.000 0.000 0.267 118 T C 1.854 176.471 174.700 -0.138 0.000 1.036 118 T CA 1.636 63.645 62.100 -0.153 0.000 1.148 118 T CB -0.163 68.596 68.868 -0.182 0.000 0.863 118 T HN 0.195 nan 8.240 nan 0.000 0.436 119 I N 0.530 120.984 120.570 -0.193 0.000 2.226 119 I HA -0.161 4.009 4.170 0.000 0.000 0.245 119 I C 2.449 178.550 176.117 -0.028 0.000 1.100 119 I CA 0.943 62.162 61.300 -0.135 0.000 1.374 119 I CB -0.238 37.642 38.000 -0.200 0.000 1.057 119 I HN 0.205 nan 8.210 nan 0.000 0.413 120 M N -0.069 119.527 119.600 -0.007 0.000 2.132 120 M HA -0.139 4.341 4.480 0.000 0.000 0.263 120 M C 2.376 178.719 176.300 0.071 0.000 1.065 120 M CA 1.665 57.007 55.300 0.071 0.000 1.122 120 M CB -1.225 31.410 32.600 0.058 0.000 1.365 120 M HN 0.182 nan 8.290 nan 0.000 0.411 121 R N -0.041 120.464 120.500 0.008 0.000 2.096 121 R HA -0.189 4.152 4.340 0.000 0.000 0.235 121 R C 2.132 178.467 176.300 0.058 0.000 1.127 121 R CA 1.482 57.584 56.100 0.004 0.000 0.968 121 R CB -0.354 29.909 30.300 -0.061 0.000 0.861 121 R HN 0.346 nan 8.270 nan 0.000 0.440 122 E N 1.425 121.642 120.200 0.028 0.000 2.051 122 E HA -0.179 4.171 4.350 0.000 0.000 0.192 122 E C 1.557 178.197 176.600 0.067 0.000 0.991 122 E CA 1.608 58.027 56.400 0.031 0.000 0.799 122 E CB 0.097 29.793 29.700 -0.007 0.000 0.748 122 E HN 0.136 nan 8.360 nan 0.000 0.449 123 K N -0.893 119.558 120.400 0.086 0.000 2.032 123 K HA -0.194 4.126 4.320 0.000 0.000 0.209 123 K C 2.189 178.864 176.600 0.124 0.000 1.048 123 K CA 1.557 57.907 56.287 0.105 0.000 0.927 123 K CB -0.476 32.116 32.500 0.153 0.000 0.712 123 K HN 0.192 nan 8.250 nan 0.000 0.441 124 Y N 1.236 121.551 120.300 0.026 0.000 2.128 124 Y HA -0.297 4.254 4.550 0.001 0.000 0.284 124 Y C 2.701 178.606 175.900 0.009 0.000 1.154 124 Y CA 1.836 59.946 58.100 0.016 0.000 1.149 124 Y CB -0.557 37.907 38.460 0.006 0.000 0.976 124 Y HN 0.029 nan 8.280 nan 0.000 0.505 125 S N -0.284 115.573 115.700 0.262 0.000 2.383 125 S HA -0.177 4.293 4.470 0.000 0.000 0.229 125 S C 2.023 176.661 174.600 0.062 0.000 1.030 125 S CA 1.396 59.690 58.200 0.157 0.000 1.002 125 S CB -0.276 62.984 63.200 0.100 0.000 0.829 125 S HN 0.342 nan 8.310 nan 0.000 0.467 126 K N 0.389 120.815 120.400 0.044 0.000 2.365 126 K HA 0.135 4.455 4.320 0.000 0.000 0.199 126 K C 1.928 178.521 176.600 -0.011 0.000 1.045 126 K CA 0.480 56.776 56.287 0.015 0.000 0.962 126 K CB -0.787 31.723 32.500 0.017 0.000 0.759 126 K HN 0.467 nan 8.250 nan 0.000 0.469 127 c N 0.907 119.480 118.600 -0.045 0.000 2.590 127 c HA 0.092 4.662 4.570 0.000 0.000 0.272 127 c C 1.409 175.430 174.090 -0.116 0.000 1.338 127 c CA -0.118 56.154 56.329 -0.095 0.000 1.746 127 c CB -0.322 42.085 42.510 -0.173 0.000 2.020 127 c HN 0.386 nan 8.230 nan 0.000 0.531 128 S N 0.719 116.354 115.700 -0.108 0.000 2.681 128 S HA 0.606 5.076 4.470 0.000 0.000 0.299 128 S C 0.021 174.608 174.600 -0.023 0.000 1.113 128 S CA -0.268 57.882 58.200 -0.084 0.000 1.013 128 S CB 1.178 64.326 63.200 -0.086 0.000 1.076 128 S HN 0.504 nan 8.310 nan 0.000 0.534 129 S N 0.000 115.692 115.700 -0.013 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 129 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517