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 3l8h_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLIILDRDGV VNQDSDAFVK SPDEWIALPG SLQAIARLTQ ADWTVVLATN DATA SEQUENCE QSGLARGLFD TATLNAIHDK XHRALAQXGG VVDAIFXCPH GPDDGCACRK DATA SEQUENCE PLPGXYRDIA RRYDVDLAGV PAVGDSLRDL QAAAQAGCAP WLVQTGNGRK DATA SEQUENCE TLAQGGLPEG TRVCEDLAAV AEQLLQEA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.411 176.600 -0.315 0.000 0.988 2 K CA 0.000 55.920 56.287 -0.611 0.000 0.838 2 K CB 0.000 31.677 32.500 -1.371 0.000 1.064 3 L N 4.156 125.300 121.223 -0.133 0.000 2.307 3 L HA 0.640 4.974 4.340 -0.010 0.000 0.282 3 L C -0.833 176.164 176.870 0.211 0.000 1.051 3 L CA -0.395 54.434 54.840 -0.017 0.000 0.804 3 L CB 1.148 43.126 42.059 -0.135 0.000 1.197 3 L HN 0.708 nan 8.230 nan 0.000 0.431 4 I N 5.338 126.016 120.570 0.180 0.000 2.582 4 I HA 0.501 4.665 4.170 -0.010 0.000 0.292 4 I C -1.337 174.780 176.117 -0.001 0.000 1.066 4 I CA -0.596 60.758 61.300 0.089 0.000 1.053 4 I CB 1.615 39.590 38.000 -0.042 0.000 1.241 4 I HN 0.577 nan 8.210 nan 0.000 0.421 5 I N 7.834 128.407 120.570 0.005 0.000 2.378 5 I HA 0.399 4.563 4.170 -0.010 0.000 0.291 5 I C -0.866 175.266 176.117 0.025 0.000 0.992 5 I CA -0.630 60.672 61.300 0.003 0.000 1.154 5 I CB 1.611 39.634 38.000 0.039 0.000 1.315 5 I HN 0.359 nan 8.210 nan 0.000 0.448 6 L N 4.820 126.047 121.223 0.006 0.000 2.341 6 L HA 0.457 4.791 4.340 -0.010 0.000 0.278 6 L C -0.325 176.573 176.870 0.048 0.000 1.005 6 L CA -0.795 54.057 54.840 0.021 0.000 0.818 6 L CB 1.880 43.936 42.059 -0.005 0.000 1.259 6 L HN 0.511 nan 8.230 nan 0.000 0.418 7 D N 1.249 121.698 120.400 0.080 0.000 2.368 7 D HA 0.095 4.729 4.640 -0.010 0.000 0.240 7 D C 0.775 177.118 176.300 0.072 0.000 1.169 7 D CA 0.150 54.204 54.000 0.090 0.000 0.906 7 D CB 1.357 42.219 40.800 0.103 0.000 1.187 7 D HN 0.438 nan 8.370 nan 0.000 0.435 8 R N 0.661 121.215 120.500 0.091 0.000 2.015 8 R HA 0.046 4.380 4.340 -0.010 0.000 0.212 8 R C -0.298 176.053 176.300 0.086 0.000 1.304 8 R CA -0.047 56.123 56.100 0.116 0.000 1.040 8 R CB -0.078 30.331 30.300 0.183 0.000 0.915 8 R HN 0.523 nan 8.270 nan 0.000 0.465 9 D N -0.130 120.320 120.400 0.082 0.000 2.450 9 D HA 0.164 4.798 4.640 -0.010 0.000 0.247 9 D C 0.705 176.999 176.300 -0.009 0.000 1.162 9 D CA 1.530 55.542 54.000 0.020 0.000 0.879 9 D CB 0.994 41.809 40.800 0.024 0.000 1.163 9 D HN 0.681 nan 8.370 nan 0.000 0.472 10 G N 0.813 109.583 108.800 -0.049 0.000 2.195 10 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.246 10 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.246 10 G C 0.838 175.718 174.900 -0.034 0.000 0.984 10 G CA 0.340 45.414 45.100 -0.044 0.000 0.633 10 G HN 0.462 nan 8.290 nan 0.000 0.525 11 V N -0.746 119.153 119.914 -0.026 0.000 3.029 11 V HA 0.187 4.301 4.120 -0.010 0.000 0.230 11 V C 2.399 178.472 176.094 -0.035 0.000 1.254 11 V CA 1.302 63.591 62.300 -0.019 0.000 1.276 11 V CB 0.323 32.150 31.823 0.007 0.000 1.080 11 V HN 0.189 nan 8.190 nan 0.000 0.495 12 V N 1.929 121.831 119.914 -0.019 0.000 2.426 12 V HA 0.120 4.234 4.120 -0.010 0.000 0.242 12 V C 0.767 176.774 176.094 -0.144 0.000 1.036 12 V CA 1.379 63.671 62.300 -0.013 0.000 1.044 12 V CB -0.454 31.432 31.823 0.104 0.000 0.688 12 V HN 0.778 nan 8.190 nan 0.000 0.462 13 N N -0.174 118.381 118.700 -0.241 0.000 2.453 13 N HA 0.224 4.958 4.740 -0.010 0.000 0.290 13 N C -0.806 174.493 175.510 -0.351 0.000 1.250 13 N CA -0.747 51.968 53.050 -0.559 0.000 0.815 13 N CB 1.391 39.154 38.487 -1.206 0.000 1.381 13 N HN 0.258 nan 8.380 nan 0.000 0.510 14 Q N 0.296 119.877 119.800 -0.364 0.000 2.263 14 Q HA -0.014 4.321 4.340 -0.010 0.000 0.289 14 Q C -0.695 175.205 176.000 -0.166 0.000 1.061 14 Q CA 0.442 56.115 55.803 -0.217 0.000 0.927 14 Q CB 0.347 28.971 28.738 -0.190 0.000 1.154 14 Q HN 0.555 nan 8.270 nan 0.000 0.378 15 D N 0.927 121.259 120.400 -0.113 0.000 2.362 15 D HA 0.144 4.779 4.640 -0.010 0.000 0.242 15 D C -0.944 175.306 176.300 -0.082 0.000 1.132 15 D CA 0.130 54.077 54.000 -0.088 0.000 0.907 15 D CB 0.905 41.662 40.800 -0.072 0.000 1.195 15 D HN 0.330 nan 8.370 nan 0.000 0.429 16 S N 1.833 117.482 115.700 -0.085 0.000 2.619 16 S HA 0.208 4.672 4.470 -0.010 0.000 0.280 16 S C -0.030 174.500 174.600 -0.117 0.000 1.150 16 S CA -0.828 57.331 58.200 -0.069 0.000 0.978 16 S CB 1.274 64.460 63.200 -0.024 0.000 1.041 16 S HN 0.416 nan 8.310 nan 0.000 0.485 17 D N 3.529 123.876 120.400 -0.090 0.000 2.265 17 D HA -0.010 4.624 4.640 -0.010 0.000 0.208 17 D C 1.631 177.898 176.300 -0.054 0.000 0.977 17 D CA 1.367 55.304 54.000 -0.104 0.000 0.871 17 D CB 0.050 40.825 40.800 -0.042 0.000 0.925 17 D HN 0.621 nan 8.370 nan 0.000 0.485 18 A N -0.767 122.076 122.820 0.039 0.000 2.275 18 A HA 0.296 4.610 4.320 -0.010 0.000 0.212 18 A C -0.035 177.808 177.584 0.431 0.000 1.201 18 A CA -0.232 51.933 52.037 0.213 0.000 0.843 18 A CB -0.423 18.662 19.000 0.141 0.000 0.873 18 A HN 0.141 nan 8.150 nan 0.000 0.492 19 F N -3.638 116.352 119.950 0.066 0.000 2.181 19 F HA -0.172 4.350 4.527 -0.009 0.000 0.331 19 F C -0.065 175.787 175.800 0.086 0.000 1.285 19 F CA -0.030 58.034 58.000 0.105 0.000 0.963 19 F CB -0.456 38.642 39.000 0.163 0.000 4.074 19 F HN -0.146 nan 8.300 nan 0.000 0.210 20 V N 3.690 123.753 119.914 0.249 0.000 2.320 20 V HA 0.218 4.332 4.120 -0.010 0.000 0.265 20 V C 0.524 176.601 176.094 -0.028 0.000 1.048 20 V CA -0.215 62.147 62.300 0.103 0.000 0.865 20 V CB 1.266 33.133 31.823 0.073 0.000 1.043 20 V HN 0.693 nan 8.190 nan 0.000 0.474 21 K N 2.492 122.882 120.400 -0.015 0.000 2.374 21 K HA 0.267 4.582 4.320 -0.010 0.000 0.202 21 K C 0.453 176.941 176.600 -0.187 0.000 1.040 21 K CA 0.130 56.360 56.287 -0.095 0.000 1.085 21 K CB 0.850 33.472 32.500 0.204 0.000 0.873 21 K HN 0.714 nan 8.250 nan 0.000 0.539 22 S N -1.266 114.352 115.700 -0.136 0.000 2.588 22 S HA 0.302 4.766 4.470 -0.010 0.000 0.269 22 S C -2.724 171.847 174.600 -0.049 0.000 1.157 22 S CA -1.229 56.912 58.200 -0.098 0.000 0.824 22 S CB 1.869 65.053 63.200 -0.027 0.000 1.126 22 S HN -0.312 nan 8.310 nan 0.000 0.464 23 P HA -0.068 nan 4.420 nan 0.000 0.216 23 P C 0.591 177.943 177.300 0.086 0.000 1.150 23 P CA 1.410 64.510 63.100 0.000 0.000 0.843 23 P CB -0.099 31.576 31.700 -0.041 0.000 0.787 24 D N -0.651 119.779 120.400 0.050 0.000 2.182 24 D HA -0.148 4.486 4.640 -0.010 0.000 0.201 24 D C 1.635 177.975 176.300 0.067 0.000 0.986 24 D CA 1.055 55.089 54.000 0.057 0.000 0.847 24 D CB -0.415 40.404 40.800 0.032 0.000 0.942 24 D HN 0.353 nan 8.370 nan 0.000 0.467 25 E N -1.232 119.007 120.200 0.066 0.000 2.478 25 E HA -0.030 4.314 4.350 -0.010 0.000 0.194 25 E C 0.060 176.703 176.600 0.072 0.000 1.045 25 E CA -0.327 56.104 56.400 0.051 0.000 0.868 25 E CB 0.183 29.907 29.700 0.040 0.000 0.885 25 E HN 0.289 nan 8.360 nan 0.000 0.505 26 W N 1.871 123.136 121.300 -0.058 0.000 2.416 26 W HA 0.331 4.985 4.660 -0.010 0.000 0.318 26 W C -0.832 175.666 176.519 -0.036 0.000 1.150 26 W CA -0.085 57.228 57.345 -0.054 0.000 1.392 26 W CB 0.267 29.683 29.460 -0.072 0.000 1.311 26 W HN -0.174 nan 8.180 nan 0.000 0.436 27 I N 6.658 126.927 120.570 -0.502 0.000 2.447 27 I HA 0.358 4.522 4.170 -0.010 0.000 0.287 27 I C 0.456 176.117 176.117 -0.760 0.000 1.023 27 I CA -1.149 59.893 61.300 -0.429 0.000 1.083 27 I CB 1.336 39.205 38.000 -0.219 0.000 1.245 27 I HN 0.477 nan 8.210 nan 0.000 0.434 28 A N 7.322 129.714 122.820 -0.714 0.000 2.511 28 A HA 0.410 4.724 4.320 -0.010 0.000 0.242 28 A C -0.035 177.367 177.584 -0.303 0.000 1.069 28 A CA -0.080 51.618 52.037 -0.565 0.000 0.763 28 A CB 0.167 19.038 19.000 -0.215 0.000 1.001 28 A HN 0.715 nan 8.150 nan 0.000 0.498 29 L N 3.292 124.362 121.223 -0.254 0.000 2.426 29 L HA 0.211 4.545 4.340 -0.010 0.000 0.271 29 L C -1.844 174.966 176.870 -0.100 0.000 1.169 29 L CA -1.600 53.147 54.840 -0.155 0.000 0.836 29 L CB 0.417 42.398 42.059 -0.130 0.000 1.112 29 L HN 0.476 nan 8.230 nan 0.000 0.465 30 P HA 0.004 nan 4.420 nan 0.000 0.261 30 P C 0.717 177.991 177.300 -0.044 0.000 1.183 30 P CA 0.897 63.967 63.100 -0.051 0.000 0.761 30 P CB 0.604 32.279 31.700 -0.043 0.000 0.785 31 G N 2.488 111.267 108.800 -0.034 0.000 2.225 31 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.254 31 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.254 31 G C 1.502 176.381 174.900 -0.034 0.000 0.988 31 G CA 0.564 45.645 45.100 -0.031 0.000 0.625 31 G HN 0.466 nan 8.290 nan 0.000 0.527 32 S N 0.081 115.758 115.700 -0.038 0.000 2.371 32 S HA 0.151 4.615 4.470 -0.010 0.000 0.224 32 S C 2.362 176.955 174.600 -0.011 0.000 1.029 32 S CA 1.280 59.459 58.200 -0.035 0.000 0.978 32 S CB -0.183 62.990 63.200 -0.045 0.000 0.833 32 S HN 0.462 nan 8.310 nan 0.000 0.466 33 L N 1.148 122.378 121.223 0.012 0.000 2.093 33 L HA -0.112 4.222 4.340 -0.010 0.000 0.208 33 L C 2.738 179.617 176.870 0.015 0.000 1.085 33 L CA 1.198 56.062 54.840 0.039 0.000 0.755 33 L CB -0.564 41.539 42.059 0.075 0.000 0.904 33 L HN 0.307 nan 8.230 nan 0.000 0.435 34 Q N 0.648 120.449 119.800 0.001 0.000 2.084 34 Q HA -0.173 4.161 4.340 -0.010 0.000 0.202 34 Q C 2.182 178.166 176.000 -0.028 0.000 0.978 34 Q CA 2.068 57.865 55.803 -0.009 0.000 0.844 34 Q CB -0.206 28.526 28.738 -0.011 0.000 0.898 34 Q HN 0.411 nan 8.270 nan 0.000 0.426 35 A N 0.299 123.092 122.820 -0.044 0.000 1.877 35 A HA -0.152 4.162 4.320 -0.010 0.000 0.216 35 A C 2.137 179.666 177.584 -0.092 0.000 1.186 35 A CA 1.612 53.601 52.037 -0.080 0.000 0.620 35 A CB -0.789 18.153 19.000 -0.097 0.000 0.822 35 A HN 0.496 nan 8.150 nan 0.000 0.443 36 I N -0.262 120.272 120.570 -0.061 0.000 2.361 36 I HA -0.265 3.899 4.170 -0.010 0.000 0.251 36 I C 2.906 179.009 176.117 -0.023 0.000 1.133 36 I CA 0.887 62.158 61.300 -0.049 0.000 1.413 36 I CB -0.302 37.691 38.000 -0.012 0.000 1.073 36 I HN 0.368 nan 8.210 nan 0.000 0.424 37 A N 1.027 123.841 122.820 -0.011 0.000 1.877 37 A HA -0.194 4.120 4.320 -0.010 0.000 0.216 37 A C 2.414 179.998 177.584 -0.001 0.000 1.186 37 A CA 1.417 53.457 52.037 0.004 0.000 0.620 37 A CB -0.518 18.487 19.000 0.009 0.000 0.822 37 A HN 0.297 nan 8.150 nan 0.000 0.443 38 R N -0.571 119.916 120.500 -0.023 0.000 2.081 38 R HA -0.065 4.269 4.340 -0.010 0.000 0.235 38 R C 2.082 178.370 176.300 -0.019 0.000 1.131 38 R CA 1.537 57.623 56.100 -0.024 0.000 0.960 38 R CB -0.554 29.715 30.300 -0.051 0.000 0.856 38 R HN 0.511 nan 8.270 nan 0.000 0.436 39 L N -0.199 120.976 121.223 -0.080 0.000 2.056 39 L HA -0.156 4.178 4.340 -0.010 0.000 0.207 39 L C 2.397 179.341 176.870 0.124 0.000 1.078 39 L CA 1.361 56.139 54.840 -0.102 0.000 0.749 39 L CB -0.674 41.202 42.059 -0.306 0.000 0.901 39 L HN 0.215 nan 8.230 nan 0.000 0.433 40 T N -0.733 113.865 114.554 0.074 0.000 2.684 40 T HA -0.250 4.094 4.350 -0.010 0.000 0.267 40 T C 1.859 176.617 174.700 0.097 0.000 1.036 40 T CA 1.426 63.583 62.100 0.096 0.000 1.148 40 T CB -0.214 68.689 68.868 0.059 0.000 0.863 40 T HN 0.404 nan 8.240 nan 0.000 0.436 41 Q N 0.467 120.311 119.800 0.075 0.000 2.291 41 Q HA 0.144 4.478 4.340 -0.010 0.000 0.205 41 Q C 2.125 178.177 176.000 0.086 0.000 0.970 41 Q CA 0.955 56.797 55.803 0.064 0.000 0.876 41 Q CB -0.092 28.672 28.738 0.044 0.000 0.935 41 Q HN 0.489 nan 8.270 nan 0.000 0.455 42 A N 0.699 123.607 122.820 0.146 0.000 2.337 42 A HA 0.041 4.355 4.320 -0.010 0.000 0.227 42 A C 0.022 177.709 177.584 0.172 0.000 1.259 42 A CA 0.359 52.512 52.037 0.192 0.000 0.870 42 A CB 0.185 19.367 19.000 0.304 0.000 0.927 42 A HN 0.320 nan 8.150 nan 0.000 0.497 43 D N -3.185 117.291 120.400 0.128 0.000 3.051 43 D HA -0.134 4.500 4.640 -0.010 0.000 0.218 43 D C -0.849 175.439 176.300 -0.021 0.000 1.129 43 D CA 0.788 54.804 54.000 0.027 0.000 0.868 43 D CB -1.926 38.845 40.800 -0.048 0.000 1.100 43 D HN 0.553 nan 8.370 nan 0.000 0.429 44 W N 0.403 121.680 121.300 -0.039 0.000 2.365 44 W HA 0.476 5.129 4.660 -0.011 0.000 0.316 44 W C 0.765 177.249 176.519 -0.058 0.000 1.164 44 W CA -0.342 56.969 57.345 -0.057 0.000 1.204 44 W CB 1.067 30.485 29.460 -0.070 0.000 1.213 44 W HN -0.191 nan 8.180 nan 0.000 0.539 45 T N 3.242 117.866 114.554 0.117 0.000 2.729 45 T HA 0.328 4.672 4.350 -0.010 0.000 0.296 45 T C -0.297 174.428 174.700 0.042 0.000 0.928 45 T CA -0.503 61.618 62.100 0.034 0.000 1.045 45 T CB 0.209 69.019 68.868 -0.098 0.000 0.902 45 T HN 0.079 nan 8.240 nan 0.000 0.500 46 V N 5.078 125.024 119.914 0.054 0.000 2.370 46 V HA 0.438 4.552 4.120 -0.010 0.000 0.279 46 V C 0.050 176.165 176.094 0.035 0.000 1.029 46 V CA -0.621 61.700 62.300 0.035 0.000 0.870 46 V CB 1.320 33.161 31.823 0.030 0.000 0.984 46 V HN 0.648 nan 8.190 nan 0.000 0.451 47 V N 6.319 126.241 119.914 0.014 0.000 2.656 47 V HA 0.505 4.619 4.120 -0.010 0.000 0.307 47 V C -0.169 175.948 176.094 0.038 0.000 1.051 47 V CA -0.621 61.716 62.300 0.062 0.000 0.893 47 V CB 2.058 33.905 31.823 0.041 0.000 0.999 47 V HN 0.637 nan 8.190 nan 0.000 0.426 48 L N 3.457 124.723 121.223 0.073 0.000 2.343 48 L HA 0.869 5.203 4.340 -0.010 0.000 0.275 48 L C 0.205 177.105 176.870 0.049 0.000 1.056 48 L CA -0.499 54.362 54.840 0.035 0.000 0.804 48 L CB 1.632 43.688 42.059 -0.005 0.000 1.203 48 L HN 0.759 nan 8.230 nan 0.000 0.440 49 A N 1.434 124.242 122.820 -0.019 0.000 2.457 49 A HA 0.599 4.913 4.320 -0.010 0.000 0.283 49 A C -0.562 177.039 177.584 0.030 0.000 1.166 49 A CA -0.380 51.615 52.037 -0.071 0.000 0.740 49 A CB 1.565 20.282 19.000 -0.472 0.000 1.181 49 A HN 0.578 nan 8.150 nan 0.000 0.446 50 T N 1.793 116.401 114.554 0.090 0.000 2.881 50 T HA 0.462 4.807 4.350 -0.010 0.000 0.290 50 T C -0.893 173.895 174.700 0.146 0.000 1.000 50 T CA -0.617 61.559 62.100 0.127 0.000 0.978 50 T CB 0.529 69.488 68.868 0.152 0.000 0.997 50 T HN 0.506 nan 8.240 nan 0.000 0.443 51 N N 4.018 122.808 118.700 0.149 0.000 2.470 51 N HA 0.271 5.005 4.740 -0.010 0.000 0.268 51 N C -0.344 175.274 175.510 0.181 0.000 1.136 51 N CA -0.058 53.085 53.050 0.155 0.000 0.961 51 N CB 0.870 39.442 38.487 0.142 0.000 1.067 51 N HN 0.516 nan 8.380 nan 0.000 0.468 52 Q N 0.673 120.583 119.800 0.183 0.000 2.928 52 Q HA 0.111 4.445 4.340 -0.010 0.000 0.353 52 Q C 0.313 176.414 176.000 0.169 0.000 0.870 52 Q CA -0.115 55.831 55.803 0.238 0.000 0.963 52 Q CB 0.300 29.192 28.738 0.257 0.000 1.419 52 Q HN 0.681 nan 8.270 nan 0.000 0.396 53 S N -2.003 113.809 115.700 0.187 0.000 2.603 53 S HA -0.051 4.413 4.470 -0.010 0.000 0.229 53 S C 1.659 176.242 174.600 -0.028 0.000 0.972 53 S CA 0.791 59.054 58.200 0.106 0.000 0.935 53 S CB 0.022 63.327 63.200 0.175 0.000 0.769 53 S HN 0.520 nan 8.310 nan 0.000 0.536 54 G N 1.959 110.743 108.800 -0.028 0.000 2.450 54 G HA2 -0.088 3.866 3.960 -0.010 0.000 0.220 54 G HA3 -0.088 3.866 3.960 -0.010 0.000 0.220 54 G C 1.249 175.573 174.900 -0.960 0.000 1.130 54 G CA 0.790 45.577 45.100 -0.521 0.000 0.760 54 G HN 0.442 nan 8.290 nan 0.000 0.557 55 L N 1.322 122.140 121.223 -0.674 0.000 1.976 55 L HA 0.074 4.408 4.340 -0.010 0.000 0.209 55 L C 3.256 179.944 176.870 -0.304 0.000 1.071 55 L CA 1.792 56.347 54.840 -0.475 0.000 0.746 55 L CB -1.423 40.505 42.059 -0.218 0.000 0.890 55 L HN 0.304 nan 8.230 nan 0.000 0.432 56 A N -0.833 121.867 122.820 -0.200 0.000 2.015 56 A HA -0.176 4.138 4.320 -0.010 0.000 0.219 56 A C 2.355 179.858 177.584 -0.136 0.000 1.163 56 A CA 1.198 53.164 52.037 -0.118 0.000 0.646 56 A CB -0.433 18.545 19.000 -0.036 0.000 0.806 56 A HN 0.396 nan 8.150 nan 0.000 0.448 57 R N -1.477 118.899 120.500 -0.207 0.000 2.275 57 R HA 0.198 4.532 4.340 -0.010 0.000 0.199 57 R C 1.182 177.343 176.300 -0.233 0.000 0.989 57 R CA 0.526 56.495 56.100 -0.219 0.000 1.016 57 R CB -0.075 30.039 30.300 -0.311 0.000 0.918 57 R HN 0.654 nan 8.270 nan 0.000 0.473 58 G N 0.856 109.492 108.800 -0.273 0.000 2.182 58 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.248 58 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.248 58 G C 0.346 175.104 174.900 -0.237 0.000 1.042 58 G CA -0.271 44.693 45.100 -0.228 0.000 0.775 58 G HN 0.103 nan 8.290 nan 0.000 0.501 59 L N -1.071 119.930 121.223 -0.369 0.000 2.307 59 L HA 0.476 4.810 4.340 -0.010 0.000 0.211 59 L C 1.150 178.008 176.870 -0.020 0.000 1.099 59 L CA 1.545 56.253 54.840 -0.220 0.000 0.816 59 L CB -0.829 41.079 42.059 -0.251 0.000 0.952 59 L HN 0.670 nan 8.230 nan 0.000 0.455 60 F N -3.150 116.762 119.950 -0.062 0.000 2.773 60 F HA 0.591 5.112 4.527 -0.010 0.000 0.314 60 F C -1.071 174.705 175.800 -0.041 0.000 1.160 60 F CA -1.947 56.028 58.000 -0.042 0.000 0.920 60 F CB 0.565 39.547 39.000 -0.031 0.000 1.323 60 F HN -0.100 nan 8.300 nan 0.000 0.457 61 D N -1.243 119.283 120.400 0.210 0.000 2.506 61 D HA 0.384 5.018 4.640 -0.010 0.000 0.254 61 D C 0.643 177.042 176.300 0.166 0.000 1.089 61 D CA -0.517 53.543 54.000 0.101 0.000 1.050 61 D CB 0.856 41.682 40.800 0.043 0.000 1.221 61 D HN 0.574 nan 8.370 nan 0.000 0.589 62 T N -0.241 114.362 114.554 0.082 0.000 2.699 62 T HA -0.153 4.191 4.350 -0.010 0.000 0.268 62 T C 1.885 176.612 174.700 0.045 0.000 1.036 62 T CA 2.301 64.442 62.100 0.068 0.000 1.147 62 T CB -0.630 68.256 68.868 0.030 0.000 0.862 62 T HN 0.603 nan 8.240 nan 0.000 0.446 63 A N 1.310 124.149 122.820 0.032 0.000 1.892 63 A HA -0.193 4.121 4.320 -0.010 0.000 0.218 63 A C 2.571 180.149 177.584 -0.010 0.000 1.188 63 A CA 2.360 54.403 52.037 0.009 0.000 0.631 63 A CB -1.307 17.698 19.000 0.009 0.000 0.822 63 A HN 0.504 nan 8.150 nan 0.000 0.447 64 T N -0.291 114.269 114.554 0.009 0.000 2.857 64 T HA -0.069 4.275 4.350 -0.010 0.000 0.266 64 T C 1.811 176.414 174.700 -0.161 0.000 1.048 64 T CA 1.286 63.356 62.100 -0.050 0.000 1.139 64 T CB -0.303 68.562 68.868 -0.005 0.000 0.874 64 T HN 0.290 nan 8.240 nan 0.000 0.455 65 L N 2.166 123.318 121.223 -0.119 0.000 2.046 65 L HA -0.048 4.286 4.340 -0.010 0.000 0.208 65 L C 1.932 178.606 176.870 -0.326 0.000 1.077 65 L CA 1.664 56.340 54.840 -0.272 0.000 0.747 65 L CB -0.821 41.212 42.059 -0.043 0.000 0.896 65 L HN 0.098 nan 8.230 nan 0.000 0.432 66 N N 0.076 118.699 118.700 -0.128 0.000 2.166 66 N HA -0.135 4.599 4.740 -0.010 0.000 0.186 66 N C 1.826 177.281 175.510 -0.090 0.000 1.019 66 N CA 1.512 54.527 53.050 -0.059 0.000 0.856 66 N CB -0.466 38.018 38.487 -0.005 0.000 0.993 66 N HN 0.524 nan 8.380 nan 0.000 0.426 67 A N 1.070 123.820 122.820 -0.118 0.000 1.898 67 A HA -0.045 4.269 4.320 -0.010 0.000 0.216 67 A C 2.338 179.803 177.584 -0.199 0.000 1.181 67 A CA 0.791 52.755 52.037 -0.121 0.000 0.620 67 A CB -0.616 18.327 19.000 -0.096 0.000 0.819 67 A HN 0.203 nan 8.150 nan 0.000 0.442 68 I N -1.030 119.362 120.570 -0.298 0.000 2.163 68 I HA -0.325 3.839 4.170 -0.010 0.000 0.243 68 I C 2.379 178.171 176.117 -0.542 0.000 1.085 68 I CA 1.870 62.912 61.300 -0.429 0.000 1.347 68 I CB -0.546 37.160 38.000 -0.489 0.000 1.044 68 I HN 0.478 nan 8.210 nan 0.000 0.408 69 H N -0.170 118.676 119.070 -0.373 0.000 2.457 69 H HA -0.137 4.413 4.556 -0.010 0.000 0.294 69 H C 1.708 176.820 175.328 -0.361 0.000 1.064 69 H CA 0.744 56.534 56.048 -0.430 0.000 1.330 69 H CB 0.078 29.692 29.762 -0.246 0.000 1.395 69 H HN 0.302 nan 8.280 nan 0.000 0.541 70 D N 0.952 121.314 120.400 -0.063 0.000 2.117 70 D HA -0.098 4.536 4.640 -0.010 0.000 0.197 70 D C 1.248 177.476 176.300 -0.120 0.000 0.987 70 D CA 0.860 54.855 54.000 -0.008 0.000 0.829 70 D CB -0.005 40.785 40.800 -0.018 0.000 0.961 70 D HN 0.306 nan 8.370 nan 0.000 0.460 74 R N 1.444 121.970 120.500 0.044 0.000 2.073 74 R HA 0.055 4.389 4.340 -0.010 0.000 0.234 74 R C 2.244 178.558 176.300 0.024 0.000 1.134 74 R CA 1.402 57.515 56.100 0.022 0.000 0.952 74 R CB -0.121 30.179 30.300 -0.001 0.000 0.850 74 R HN 0.179 nan 8.270 nan 0.000 0.433 75 A N 1.405 124.235 122.820 0.016 0.000 1.902 75 A HA -0.128 4.186 4.320 -0.010 0.000 0.217 75 A C 2.217 179.839 177.584 0.062 0.000 1.181 75 A CA 1.144 53.215 52.037 0.058 0.000 0.623 75 A CB -0.536 18.537 19.000 0.122 0.000 0.818 75 A HN 0.172 nan 8.150 nan 0.000 0.443 76 L N -0.840 120.418 121.223 0.058 0.000 2.046 76 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 76 L C 3.133 180.035 176.870 0.053 0.000 1.077 76 L CA 1.051 55.928 54.840 0.062 0.000 0.747 76 L CB -0.575 41.527 42.059 0.072 0.000 0.896 76 L HN 0.453 nan 8.230 nan 0.000 0.432 77 A N -0.642 122.208 122.820 0.051 0.000 1.917 77 A HA -0.193 4.121 4.320 -0.010 0.000 0.219 77 A C 1.445 179.046 177.584 0.029 0.000 1.182 77 A CA 1.027 53.086 52.037 0.036 0.000 0.633 77 A CB -0.517 18.500 19.000 0.029 0.000 0.819 77 A HN 0.455 nan 8.150 nan 0.000 0.448 81 G N -0.146 108.675 108.800 0.035 0.000 2.389 81 G HA2 0.614 4.568 3.960 -0.010 0.000 0.328 81 G HA3 0.614 4.568 3.960 -0.010 0.000 0.328 81 G C -0.998 173.935 174.900 0.055 0.000 1.133 81 G CA -0.638 44.487 45.100 0.040 0.000 0.891 81 G HN 0.594 nan 8.290 nan 0.000 0.485 82 V N 1.567 121.516 119.914 0.060 0.000 2.577 82 V HA 0.333 4.447 4.120 -0.010 0.000 0.303 82 V C -0.354 175.792 176.094 0.087 0.000 1.042 82 V CA -0.718 61.627 62.300 0.076 0.000 0.872 82 V CB 1.953 33.811 31.823 0.058 0.000 0.998 82 V HN 0.545 nan 8.190 nan 0.000 0.423 83 V N 3.514 123.506 119.914 0.130 0.000 2.348 83 V HA 0.189 4.303 4.120 -0.010 0.000 0.270 83 V C 0.960 177.141 176.094 0.144 0.000 1.037 83 V CA 0.051 62.426 62.300 0.126 0.000 0.872 83 V CB 1.318 33.202 31.823 0.102 0.000 1.002 83 V HN 1.040 nan 8.190 nan 0.000 0.464 84 D N 3.879 124.353 120.400 0.123 0.000 2.183 84 D HA 0.170 4.804 4.640 -0.010 0.000 0.203 84 D C 0.607 177.003 176.300 0.160 0.000 0.969 84 D CA 1.390 55.474 54.000 0.139 0.000 0.842 84 D CB 0.361 41.266 40.800 0.176 0.000 0.957 84 D HN 0.756 nan 8.370 nan 0.000 0.484 85 A N -0.894 122.036 122.820 0.184 0.000 2.608 85 A HA 0.584 4.898 4.320 -0.010 0.000 0.292 85 A C -1.643 176.025 177.584 0.140 0.000 1.066 85 A CA -0.698 51.435 52.037 0.159 0.000 0.676 85 A CB 0.935 20.114 19.000 0.298 0.000 1.277 85 A HN 0.077 nan 8.150 nan 0.000 0.413 86 I N 1.427 121.999 120.570 0.004 0.000 2.439 86 I HA 0.434 4.598 4.170 -0.010 0.000 0.283 86 I C -0.945 175.117 176.117 -0.092 0.000 1.023 86 I CA -0.099 61.189 61.300 -0.020 0.000 1.100 86 I CB 1.272 39.163 38.000 -0.182 0.000 1.238 86 I HN 0.617 nan 8.210 nan 0.000 0.445 90 P HA 0.172 nan 4.420 nan 0.000 0.255 90 P C -0.100 177.061 177.300 -0.232 0.000 1.248 90 P CA 0.681 63.649 63.100 -0.221 0.000 0.807 90 P CB -0.214 31.301 31.700 -0.308 0.000 1.150 91 H N -0.652 118.447 119.070 0.047 0.000 2.505 91 H HA 0.533 5.083 4.556 -0.010 0.000 0.351 91 H C 1.339 176.690 175.328 0.038 0.000 1.151 91 H CA -0.373 55.695 56.048 0.033 0.000 1.339 91 H CB 0.574 30.360 29.762 0.039 0.000 1.483 91 H HN -0.042 nan 8.280 nan 0.000 0.558 92 G N 0.937 109.832 108.800 0.159 0.000 2.562 92 G HA2 0.122 4.077 3.960 -0.010 0.000 0.275 92 G HA3 0.122 4.077 3.960 -0.010 0.000 0.275 92 G C -1.552 173.409 174.900 0.101 0.000 1.196 92 G CA -1.372 43.788 45.100 0.100 0.000 0.908 92 G HN 0.458 nan 8.290 nan 0.000 0.524 93 P HA -0.037 nan 4.420 nan 0.000 0.218 93 P C 0.570 177.901 177.300 0.052 0.000 1.146 93 P CA 1.176 64.319 63.100 0.072 0.000 0.813 93 P CB 0.337 32.078 31.700 0.069 0.000 0.778 94 D N -1.858 118.568 120.400 0.043 0.000 2.538 94 D HA 0.037 4.671 4.640 -0.010 0.000 0.231 94 D C 0.459 176.769 176.300 0.017 0.000 1.229 94 D CA 0.044 54.059 54.000 0.027 0.000 0.828 94 D CB 0.098 40.911 40.800 0.022 0.000 1.035 94 D HN 0.102 nan 8.370 nan 0.000 0.495 95 D N 0.361 120.773 120.400 0.021 0.000 2.347 95 D HA 0.025 4.659 4.640 -0.010 0.000 0.213 95 D C 1.654 177.921 176.300 -0.056 0.000 0.985 95 D CA 0.406 54.403 54.000 -0.005 0.000 0.879 95 D CB 0.422 41.238 40.800 0.026 0.000 0.919 95 D HN 0.304 nan 8.370 nan 0.000 0.526 96 G N 1.583 110.359 108.800 -0.040 0.000 2.249 96 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.273 96 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.273 96 G C 0.835 175.680 174.900 -0.092 0.000 1.036 96 G CA 0.560 45.631 45.100 -0.047 0.000 0.824 96 G HN 0.501 nan 8.290 nan 0.000 0.504 97 C N -1.877 117.332 119.300 -0.152 0.000 2.560 97 C HA 0.854 5.308 4.460 -0.010 0.000 0.334 97 C C 1.885 176.835 174.990 -0.067 0.000 1.404 97 C CA 0.285 59.171 59.018 -0.221 0.000 2.410 97 C CB 1.357 28.811 27.740 -0.477 0.000 2.268 97 C HN 1.574 nan 8.230 nan 0.000 0.673 98 A N -0.630 122.173 122.820 -0.028 0.000 2.390 98 A HA 0.253 4.567 4.320 -0.010 0.000 0.232 98 A C 1.462 179.092 177.584 0.076 0.000 1.233 98 A CA 0.632 52.686 52.037 0.027 0.000 0.907 98 A CB -0.708 18.309 19.000 0.029 0.000 0.967 98 A HN 1.358 nan 8.150 nan 0.000 0.512 99 C N -1.984 117.381 119.300 0.108 0.000 3.228 99 C HA 0.453 4.908 4.460 -0.010 0.000 0.290 99 C C 0.934 176.028 174.990 0.173 0.000 1.301 99 C CA -0.675 58.438 59.018 0.159 0.000 1.703 99 C CB -1.564 26.294 27.740 0.196 0.000 2.141 99 C HN 0.474 nan 8.230 nan 0.000 0.656 100 R N 2.880 123.473 120.500 0.155 0.000 2.296 100 R HA 0.257 4.591 4.340 -0.010 0.000 0.323 100 R C -0.186 176.192 176.300 0.130 0.000 1.067 100 R CA 0.010 56.200 56.100 0.150 0.000 0.946 100 R CB 0.408 30.789 30.300 0.135 0.000 0.991 100 R HN 0.479 nan 8.270 nan 0.000 0.448 101 K N 5.874 126.362 120.400 0.147 0.000 2.485 101 K HA 0.006 4.320 4.320 -0.010 0.000 0.277 101 K C -1.671 174.982 176.600 0.089 0.000 0.990 101 K CA -0.981 55.385 56.287 0.131 0.000 0.994 101 K CB 0.581 33.175 32.500 0.157 0.000 0.906 101 K HN 0.528 nan 8.250 nan 0.000 0.488 102 P HA 0.040 nan 4.420 nan 0.000 0.257 102 P C -0.225 177.100 177.300 0.041 0.000 1.325 102 P CA 0.179 63.306 63.100 0.044 0.000 0.850 102 P CB 0.286 31.998 31.700 0.020 0.000 1.324 103 L N 1.798 123.059 121.223 0.064 0.000 2.461 103 L HA 0.114 4.448 4.340 -0.010 0.000 0.272 103 L C -1.003 175.927 176.870 0.099 0.000 1.197 103 L CA -1.451 53.428 54.840 0.065 0.000 0.836 103 L CB 0.089 42.188 42.059 0.067 0.000 1.105 103 L HN -0.147 nan 8.230 nan 0.000 0.477 104 P HA 0.070 nan 4.420 nan 0.000 0.255 104 P C 0.766 178.184 177.300 0.196 0.000 1.248 104 P CA -0.038 63.139 63.100 0.127 0.000 0.807 104 P CB 0.212 31.943 31.700 0.052 0.000 1.150 108 R N 0.976 121.545 120.500 0.115 0.000 2.115 108 R HA -0.082 4.252 4.340 -0.010 0.000 0.226 108 R C 0.686 177.005 176.300 0.031 0.000 1.100 108 R CA 1.642 57.784 56.100 0.069 0.000 0.980 108 R CB -0.132 30.213 30.300 0.076 0.000 0.875 108 R HN 0.289 nan 8.270 nan 0.000 0.445 109 D N 1.068 121.478 120.400 0.017 0.000 2.117 109 D HA -0.120 4.514 4.640 -0.010 0.000 0.197 109 D C 1.937 178.199 176.300 -0.065 0.000 0.987 109 D CA 1.061 55.094 54.000 0.054 0.000 0.829 109 D CB -0.155 40.768 40.800 0.205 0.000 0.961 109 D HN 0.182 nan 8.370 nan 0.000 0.460 110 I N 1.246 121.567 120.570 -0.414 0.000 2.179 110 I HA -0.283 3.882 4.170 -0.010 0.000 0.242 110 I C 2.514 178.633 176.117 0.003 0.000 1.088 110 I CA 1.138 62.167 61.300 -0.451 0.000 1.357 110 I CB -0.270 37.368 38.000 -0.603 0.000 1.051 110 I HN -0.075 nan 8.210 nan 0.000 0.409 111 A N 0.880 123.703 122.820 0.004 0.000 1.917 111 A HA -0.248 4.067 4.320 -0.010 0.000 0.219 111 A C 2.396 180.028 177.584 0.080 0.000 1.182 111 A CA 1.810 53.886 52.037 0.065 0.000 0.633 111 A CB -0.635 18.396 19.000 0.052 0.000 0.819 111 A HN 0.364 nan 8.150 nan 0.000 0.448 112 R N -1.278 119.257 120.500 0.059 0.000 2.090 112 R HA -0.066 4.268 4.340 -0.010 0.000 0.228 112 R C 2.519 178.844 176.300 0.041 0.000 1.110 112 R CA 1.338 57.470 56.100 0.053 0.000 0.973 112 R CB -0.277 30.056 30.300 0.054 0.000 0.869 112 R HN 0.643 nan 8.270 nan 0.000 0.440 113 R N 0.273 120.796 120.500 0.039 0.000 2.066 113 R HA -0.144 4.190 4.340 -0.010 0.000 0.232 113 R C 1.268 177.462 176.300 -0.176 0.000 1.131 113 R CA 1.597 57.651 56.100 -0.077 0.000 0.955 113 R CB -0.195 30.048 30.300 -0.095 0.000 0.851 113 R HN 0.218 nan 8.270 nan 0.000 0.432 114 Y N 0.355 120.684 120.300 0.048 0.000 2.511 114 Y HA 0.094 4.638 4.550 -0.009 0.000 0.279 114 Y C 0.122 176.033 175.900 0.018 0.000 1.157 114 Y CA 0.504 58.623 58.100 0.031 0.000 1.300 114 Y CB 0.206 38.678 38.460 0.020 0.000 1.052 114 Y HN 0.232 nan 8.280 nan 0.000 0.529 115 D N 0.553 121.026 120.400 0.122 0.000 2.699 115 D HA -0.150 4.484 4.640 -0.010 0.000 0.239 115 D C -0.826 175.520 176.300 0.077 0.000 1.136 115 D CA 0.831 54.877 54.000 0.077 0.000 0.668 115 D CB -1.023 39.807 40.800 0.050 0.000 1.060 115 D HN 0.172 nan 8.370 nan 0.000 0.429 116 V N -2.295 117.672 119.914 0.088 0.000 2.960 116 V HA 0.699 4.814 4.120 -0.010 0.000 0.315 116 V C 0.209 176.331 176.094 0.046 0.000 1.087 116 V CA -1.050 61.285 62.300 0.059 0.000 0.982 116 V CB 2.122 33.976 31.823 0.051 0.000 1.039 116 V HN 0.072 nan 8.190 nan 0.000 0.437 117 D N 1.579 121.998 120.400 0.032 0.000 2.351 117 D HA 0.300 4.934 4.640 -0.010 0.000 0.251 117 D C 0.805 177.125 176.300 0.033 0.000 1.137 117 D CA -0.020 53.998 54.000 0.030 0.000 0.879 117 D CB 1.643 42.457 40.800 0.023 0.000 1.181 117 D HN 0.661 nan 8.370 nan 0.000 0.448 118 L N 2.370 123.618 121.223 0.040 0.000 2.554 118 L HA 0.148 4.482 4.340 -0.010 0.000 0.226 118 L C 1.180 178.081 176.870 0.052 0.000 1.137 118 L CA -0.160 54.710 54.840 0.050 0.000 0.863 118 L CB -0.312 41.785 42.059 0.063 0.000 0.985 118 L HN 0.383 nan 8.230 nan 0.000 0.451 119 A N 0.544 123.389 122.820 0.041 0.000 2.561 119 A HA 0.302 4.616 4.320 -0.010 0.000 0.251 119 A C 1.520 179.138 177.584 0.057 0.000 1.062 119 A CA 0.826 52.889 52.037 0.042 0.000 0.761 119 A CB -0.453 18.565 19.000 0.030 0.000 0.986 119 A HN 0.617 nan 8.150 nan 0.000 0.510 120 G N 1.401 110.247 108.800 0.076 0.000 2.184 120 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.264 120 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.264 120 G C 0.332 175.322 174.900 0.150 0.000 0.975 120 G CA 0.215 45.382 45.100 0.111 0.000 0.642 120 G HN 1.478 nan 8.290 nan 0.000 0.536 121 V N 2.981 122.970 119.914 0.126 0.000 2.479 121 V HA 0.324 4.438 4.120 -0.010 0.000 0.281 121 V C -1.382 174.819 176.094 0.180 0.000 1.031 121 V CA -0.846 61.538 62.300 0.141 0.000 1.038 121 V CB 1.038 32.920 31.823 0.097 0.000 0.981 121 V HN 0.177 nan 8.190 nan 0.000 0.478 122 P HA 0.333 nan 4.420 nan 0.000 0.271 122 P C -0.791 176.558 177.300 0.081 0.000 1.220 122 P CA -0.027 63.138 63.100 0.108 0.000 0.768 122 P CB 0.773 32.298 31.700 -0.291 0.000 0.848 123 A N 3.658 126.586 122.820 0.179 0.000 2.340 123 A HA 0.503 4.817 4.320 -0.010 0.000 0.297 123 A C -0.681 177.009 177.584 0.176 0.000 1.195 123 A CA -0.622 51.523 52.037 0.181 0.000 0.769 123 A CB 0.720 19.858 19.000 0.230 0.000 1.163 123 A HN 0.310 nan 8.150 nan 0.000 0.472 124 V N 2.267 122.241 119.914 0.101 0.000 2.407 124 V HA 0.764 4.878 4.120 -0.010 0.000 0.278 124 V C 0.833 176.991 176.094 0.107 0.000 1.037 124 V CA 0.357 62.715 62.300 0.097 0.000 0.900 124 V CB 1.247 33.062 31.823 -0.012 0.000 0.983 124 V HN 1.128 nan 8.190 nan 0.000 0.459 125 G N 2.407 111.273 108.800 0.110 0.000 2.694 125 G HA2 0.573 4.527 3.960 -0.010 0.000 0.290 125 G HA3 0.573 4.527 3.960 -0.010 0.000 0.290 125 G C -0.263 174.675 174.900 0.062 0.000 1.386 125 G CA -0.157 44.996 45.100 0.088 0.000 0.872 125 G HN 0.625 nan 8.290 nan 0.000 0.475 126 D N -1.473 118.953 120.400 0.044 0.000 2.433 126 D HA 0.155 4.789 4.640 -0.010 0.000 0.211 126 D C 0.381 176.691 176.300 0.018 0.000 1.114 126 D CA 0.030 54.045 54.000 0.025 0.000 0.837 126 D CB 0.742 41.548 40.800 0.009 0.000 0.984 126 D HN 0.147 nan 8.370 nan 0.000 0.505 127 S N 0.301 116.016 115.700 0.025 0.000 2.568 127 S HA 0.278 4.742 4.470 -0.010 0.000 0.293 127 S C 0.627 175.238 174.600 0.018 0.000 1.089 127 S CA -0.687 57.523 58.200 0.017 0.000 0.945 127 S CB 2.471 65.682 63.200 0.018 0.000 1.077 127 S HN 0.021 nan 8.310 nan 0.000 0.485 128 L N 3.094 124.322 121.223 0.009 0.000 2.043 128 L HA -0.150 4.184 4.340 -0.010 0.000 0.212 128 L C 2.535 179.408 176.870 0.004 0.000 1.075 128 L CA 1.906 56.747 54.840 0.003 0.000 0.752 128 L CB -0.571 41.487 42.059 -0.001 0.000 0.891 128 L HN 0.824 nan 8.230 nan 0.000 0.432 129 R N -1.344 119.165 120.500 0.015 0.000 2.152 129 R HA -0.138 4.196 4.340 -0.010 0.000 0.232 129 R C 1.557 177.872 176.300 0.025 0.000 1.117 129 R CA 1.523 57.636 56.100 0.022 0.000 0.981 129 R CB -1.025 29.298 30.300 0.039 0.000 0.870 129 R HN 0.376 nan 8.270 nan 0.000 0.451 130 D N 1.631 122.055 120.400 0.039 0.000 2.117 130 D HA -0.087 4.547 4.640 -0.010 0.000 0.198 130 D C 2.197 178.480 176.300 -0.028 0.000 0.982 130 D CA 1.176 55.210 54.000 0.057 0.000 0.828 130 D CB -0.122 40.735 40.800 0.094 0.000 0.967 130 D HN 0.282 nan 8.370 nan 0.000 0.464 131 L N 0.543 121.754 121.223 -0.021 0.000 2.093 131 L HA -0.162 4.172 4.340 -0.010 0.000 0.208 131 L C 2.557 179.373 176.870 -0.090 0.000 1.085 131 L CA 1.055 55.869 54.840 -0.044 0.000 0.755 131 L CB -0.500 41.547 42.059 -0.020 0.000 0.904 131 L HN -0.033 nan 8.230 nan 0.000 0.435 132 Q N 0.110 119.867 119.800 -0.072 0.000 2.046 132 Q HA -0.130 4.204 4.340 -0.010 0.000 0.200 132 Q C 2.533 178.460 176.000 -0.122 0.000 0.975 132 Q CA 1.471 57.230 55.803 -0.074 0.000 0.836 132 Q CB -0.261 28.454 28.738 -0.038 0.000 0.896 132 Q HN 0.539 nan 8.270 nan 0.000 0.428 133 A N 1.354 124.083 122.820 -0.151 0.000 1.865 133 A HA -0.193 4.121 4.320 -0.010 0.000 0.217 133 A C 2.333 179.601 177.584 -0.527 0.000 1.191 133 A CA 1.811 53.710 52.037 -0.231 0.000 0.623 133 A CB -1.012 17.915 19.000 -0.121 0.000 0.826 133 A HN 0.408 nan 8.150 nan 0.000 0.444 134 A N -0.285 122.070 122.820 -0.774 0.000 1.883 134 A HA 0.114 4.428 4.320 -0.010 0.000 0.217 134 A C 2.514 179.905 177.584 -0.321 0.000 1.186 134 A CA 2.363 53.913 52.037 -0.811 0.000 0.624 134 A CB -1.046 17.658 19.000 -0.494 0.000 0.822 134 A HN 1.132 nan 8.150 nan 0.000 0.444 135 A N -1.647 121.053 122.820 -0.200 0.000 1.930 135 A HA -0.130 4.184 4.320 -0.010 0.000 0.217 135 A C 2.100 179.635 177.584 -0.082 0.000 1.175 135 A CA 1.512 53.487 52.037 -0.102 0.000 0.627 135 A CB -0.406 18.549 19.000 -0.074 0.000 0.815 135 A HN 0.463 nan 8.150 nan 0.000 0.443 136 Q N -0.554 119.189 119.800 -0.096 0.000 2.170 136 Q HA -0.059 4.275 4.340 -0.010 0.000 0.203 136 Q C 2.172 178.149 176.000 -0.038 0.000 0.976 136 Q CA 1.472 57.242 55.803 -0.055 0.000 0.858 136 Q CB -0.488 28.223 28.738 -0.045 0.000 0.907 136 Q HN 0.660 nan 8.270 nan 0.000 0.433 137 A N -0.971 121.814 122.820 -0.059 0.000 2.169 137 A HA 0.308 4.622 4.320 -0.010 0.000 0.212 137 A C 1.466 179.053 177.584 0.006 0.000 1.153 137 A CA 1.196 53.230 52.037 -0.005 0.000 0.756 137 A CB 0.077 19.099 19.000 0.037 0.000 0.813 137 A HN 0.413 nan 8.150 nan 0.000 0.471 138 G N -2.256 106.536 108.800 -0.014 0.000 2.184 138 G HA2 -0.209 3.746 3.960 -0.010 0.000 0.206 138 G HA3 -0.209 3.746 3.960 -0.010 0.000 0.206 138 G C 0.256 175.167 174.900 0.018 0.000 0.995 138 G CA -0.130 44.973 45.100 0.005 0.000 0.651 138 G HN 0.547 nan 8.290 nan 0.000 0.511 139 C N 1.105 120.412 119.300 0.012 0.000 2.639 139 C HA 0.700 5.154 4.460 -0.010 0.000 0.360 139 C C 1.417 176.441 174.990 0.055 0.000 1.351 139 C CA 0.391 59.439 59.018 0.049 0.000 2.408 139 C CB 0.806 28.577 27.740 0.052 0.000 2.517 139 C HN 1.220 nan 8.230 nan 0.000 0.696 140 A N 2.933 125.827 122.820 0.122 0.000 2.316 140 A HA 0.570 4.884 4.320 -0.010 0.000 0.311 140 A C -2.536 175.182 177.584 0.222 0.000 1.339 140 A CA -0.976 51.148 52.037 0.146 0.000 0.960 140 A CB -0.289 18.848 19.000 0.227 0.000 1.152 140 A HN 0.691 nan 8.150 nan 0.000 0.547 141 P HA 0.315 nan 4.420 nan 0.000 0.279 141 P C -1.199 176.183 177.300 0.136 0.000 1.239 141 P CA -0.041 63.135 63.100 0.127 0.000 0.789 141 P CB 0.529 32.237 31.700 0.013 0.000 0.933 142 W N 3.069 124.362 121.300 -0.013 0.000 2.683 142 W HA 0.493 5.152 4.660 -0.002 0.000 0.329 142 W C -0.912 175.598 176.519 -0.015 0.000 1.037 142 W CA -0.460 56.875 57.345 -0.016 0.000 1.232 142 W CB 1.159 30.607 29.460 -0.021 0.000 1.390 142 W HN 0.146 nan 8.180 nan 0.000 0.465 143 L N 5.633 126.947 121.223 0.152 0.000 2.295 143 L HA 0.767 5.101 4.340 -0.010 0.000 0.285 143 L C -0.329 176.597 176.870 0.094 0.000 1.035 143 L CA -0.913 53.981 54.840 0.090 0.000 0.806 143 L CB 0.867 42.944 42.059 0.030 0.000 1.214 143 L HN 0.272 nan 8.230 nan 0.000 0.426 144 V N 2.593 122.551 119.914 0.073 0.000 2.713 144 V HA 0.483 4.597 4.120 -0.010 0.000 0.307 144 V C 0.726 176.835 176.094 0.024 0.000 1.052 144 V CA -0.464 61.867 62.300 0.051 0.000 0.967 144 V CB 1.381 33.226 31.823 0.035 0.000 1.019 144 V HN 0.905 nan 8.190 nan 0.000 0.459 145 Q N 0.677 120.486 119.800 0.014 0.000 2.389 145 Q HA 0.057 4.391 4.340 -0.010 0.000 0.204 145 Q C 1.019 177.014 176.000 -0.008 0.000 0.944 145 Q CA 0.889 56.694 55.803 0.002 0.000 0.908 145 Q CB 0.122 28.860 28.738 -0.001 0.000 1.002 145 Q HN 1.042 nan 8.270 nan 0.000 0.493 146 T N -2.318 112.230 114.554 -0.011 0.000 2.748 146 T HA 0.402 4.746 4.350 -0.010 0.000 0.304 146 T C 1.088 175.773 174.700 -0.025 0.000 1.041 146 T CA -0.132 61.953 62.100 -0.024 0.000 1.033 146 T CB 0.997 69.845 68.868 -0.034 0.000 0.995 146 T HN 0.457 nan 8.240 nan 0.000 0.536 147 G N 1.887 110.665 108.800 -0.036 0.000 2.583 147 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.292 147 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.292 147 G C 0.651 175.534 174.900 -0.029 0.000 1.203 147 G CA 0.284 45.361 45.100 -0.038 0.000 0.987 147 G HN 0.808 nan 8.290 nan 0.000 0.554 148 N N 2.474 121.159 118.700 -0.024 0.000 2.515 148 N HA 0.072 4.806 4.740 -0.010 0.000 0.191 148 N C 2.082 177.585 175.510 -0.011 0.000 1.182 148 N CA 1.460 54.498 53.050 -0.019 0.000 0.879 148 N CB -0.407 38.069 38.487 -0.018 0.000 0.984 148 N HN 0.784 nan 8.380 nan 0.000 0.453 149 G N 0.990 109.785 108.800 -0.009 0.000 2.442 149 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.219 149 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.219 149 G C 1.746 176.642 174.900 -0.006 0.000 1.141 149 G CA 0.373 45.471 45.100 -0.003 0.000 0.763 149 G HN 0.312 nan 8.290 nan 0.000 0.554 150 R N 0.225 120.719 120.500 -0.010 0.000 2.092 150 R HA 0.046 4.380 4.340 -0.010 0.000 0.231 150 R C 2.624 178.918 176.300 -0.010 0.000 1.119 150 R CA 1.171 57.265 56.100 -0.010 0.000 0.970 150 R CB -0.183 30.110 30.300 -0.012 0.000 0.864 150 R HN 0.287 nan 8.270 nan 0.000 0.440 151 K N -0.241 120.152 120.400 -0.011 0.000 2.057 151 K HA -0.073 4.241 4.320 -0.010 0.000 0.207 151 K C 2.037 178.631 176.600 -0.009 0.000 1.049 151 K CA 1.701 57.982 56.287 -0.010 0.000 0.931 151 K CB -0.088 32.405 32.500 -0.012 0.000 0.714 151 K HN 0.127 nan 8.250 nan 0.000 0.440 152 T N 2.122 116.671 114.554 -0.008 0.000 2.746 152 T HA -0.097 4.247 4.350 -0.010 0.000 0.267 152 T C 1.860 176.554 174.700 -0.009 0.000 1.039 152 T CA 0.953 63.049 62.100 -0.006 0.000 1.142 152 T CB -0.168 68.699 68.868 -0.003 0.000 0.866 152 T HN 0.113 nan 8.240 nan 0.000 0.444 153 L N 0.647 121.864 121.223 -0.010 0.000 2.042 153 L HA -0.130 4.204 4.340 -0.010 0.000 0.210 153 L C 2.985 179.847 176.870 -0.013 0.000 1.076 153 L CA 1.372 56.205 54.840 -0.012 0.000 0.749 153 L CB -0.594 41.457 42.059 -0.012 0.000 0.893 153 L HN 0.267 nan 8.230 nan 0.000 0.432 154 A N -0.966 121.848 122.820 -0.011 0.000 2.014 154 A HA -0.221 4.094 4.320 -0.010 0.000 0.218 154 A C 2.233 179.811 177.584 -0.010 0.000 1.163 154 A CA 1.275 53.306 52.037 -0.010 0.000 0.652 154 A CB -0.400 18.595 19.000 -0.009 0.000 0.808 154 A HN 0.485 nan 8.150 nan 0.000 0.449 155 Q N -0.681 119.113 119.800 -0.009 0.000 2.167 155 Q HA 0.197 4.531 4.340 -0.010 0.000 0.202 155 Q C 1.243 177.237 176.000 -0.010 0.000 0.970 155 Q CA 0.928 56.726 55.803 -0.008 0.000 0.855 155 Q CB -0.407 28.327 28.738 -0.007 0.000 0.911 155 Q HN 0.783 nan 8.270 nan 0.000 0.438 156 G N -0.739 108.053 108.800 -0.012 0.000 2.641 156 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.254 156 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.254 156 G C 0.551 175.441 174.900 -0.016 0.000 1.315 156 G CA -0.041 45.050 45.100 -0.015 0.000 0.907 156 G HN 1.227 nan 8.290 nan 0.000 0.572 157 G N -2.782 106.007 108.800 -0.018 0.000 2.246 157 G HA2 0.113 4.068 3.960 -0.010 0.000 0.273 157 G HA3 0.113 4.068 3.960 -0.010 0.000 0.273 157 G C 0.298 175.185 174.900 -0.022 0.000 1.055 157 G CA 0.725 45.814 45.100 -0.018 0.000 0.851 157 G HN 1.487 nan 8.290 nan 0.000 0.500 158 L N 0.396 121.603 121.223 -0.026 0.000 2.439 158 L HA 0.434 4.768 4.340 -0.010 0.000 0.269 158 L C -1.187 175.661 176.870 -0.036 0.000 1.179 158 L CA -1.794 53.027 54.840 -0.032 0.000 0.828 158 L CB -0.176 41.859 42.059 -0.039 0.000 1.106 158 L HN 0.004 nan 8.230 nan 0.000 0.467 159 P HA 0.043 nan 4.420 nan 0.000 0.267 159 P C -0.628 176.642 177.300 -0.050 0.000 1.200 159 P CA -0.367 62.707 63.100 -0.043 0.000 0.772 159 P CB 0.297 31.969 31.700 -0.047 0.000 0.855 160 E N 1.424 121.597 120.200 -0.045 0.000 2.465 160 E HA 0.145 4.489 4.350 -0.010 0.000 0.260 160 E C 1.488 178.050 176.600 -0.065 0.000 0.980 160 E CA 1.264 57.635 56.400 -0.049 0.000 0.927 160 E CB -0.275 29.402 29.700 -0.039 0.000 0.934 160 E HN 0.816 nan 8.360 nan 0.000 0.459 161 G N 3.195 111.946 108.800 -0.081 0.000 2.176 161 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.253 161 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.253 161 G C 0.536 175.335 174.900 -0.168 0.000 0.979 161 G CA 0.391 45.425 45.100 -0.110 0.000 0.641 161 G HN 0.518 nan 8.290 nan 0.000 0.530 162 T N 1.526 115.992 114.554 -0.147 0.000 2.905 162 T HA 0.350 4.694 4.350 -0.010 0.000 0.299 162 T C 0.935 175.472 174.700 -0.273 0.000 1.024 162 T CA 0.414 62.404 62.100 -0.184 0.000 1.151 162 T CB 0.561 69.364 68.868 -0.108 0.000 0.987 162 T HN 0.450 nan 8.240 nan 0.000 0.535 163 R N 1.866 122.086 120.500 -0.466 0.000 2.490 163 R HA 0.525 4.859 4.340 -0.010 0.000 0.278 163 R C -0.642 175.508 176.300 -0.251 0.000 1.069 163 R CA -0.341 55.426 56.100 -0.555 0.000 1.080 163 R CB 0.832 30.324 30.300 -1.347 0.000 1.030 163 R HN 0.396 nan 8.270 nan 0.000 0.491 164 V N 2.693 122.513 119.914 -0.157 0.000 2.448 164 V HA 0.464 4.578 4.120 -0.010 0.000 0.295 164 V C -0.476 175.626 176.094 0.014 0.000 1.025 164 V CA -0.635 61.639 62.300 -0.043 0.000 0.859 164 V CB 1.625 33.423 31.823 -0.043 0.000 0.988 164 V HN 0.806 nan 8.190 nan 0.000 0.431 165 C N 2.545 121.889 119.300 0.073 0.000 2.889 165 C HA 0.362 4.816 4.460 -0.010 0.000 0.307 165 C C 1.770 176.791 174.990 0.053 0.000 1.251 165 C CA -0.508 58.564 59.018 0.090 0.000 1.593 165 C CB 2.220 30.064 27.740 0.173 0.000 2.104 165 C HN 1.056 nan 8.230 nan 0.000 0.476 166 E N 0.730 120.951 120.200 0.035 0.000 2.051 166 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 166 E C 0.068 176.673 176.600 0.010 0.000 0.991 166 E CA 2.045 58.454 56.400 0.015 0.000 0.799 166 E CB 0.250 29.954 29.700 0.007 0.000 0.748 166 E HN 0.879 nan 8.360 nan 0.000 0.449 167 D N -2.252 118.154 120.400 0.010 0.000 2.779 167 D HA -0.045 4.589 4.640 -0.010 0.000 0.331 167 D C 0.445 176.735 176.300 -0.015 0.000 1.331 167 D CA -0.615 53.381 54.000 -0.006 0.000 0.866 167 D CB 0.024 40.811 40.800 -0.021 0.000 1.409 167 D HN 0.030 nan 8.370 nan 0.000 0.486 168 L N 0.752 121.953 121.223 -0.037 0.000 2.083 168 L HA 0.101 4.435 4.340 -0.010 0.000 0.209 168 L C 2.212 179.030 176.870 -0.088 0.000 1.083 168 L CA 2.712 57.511 54.840 -0.069 0.000 0.752 168 L CB -1.112 40.904 42.059 -0.071 0.000 0.899 168 L HN 0.650 nan 8.230 nan 0.000 0.433 169 A N -0.448 122.333 122.820 -0.064 0.000 1.908 169 A HA -0.180 4.134 4.320 -0.010 0.000 0.218 169 A C 2.447 179.996 177.584 -0.059 0.000 1.181 169 A CA 2.025 54.025 52.037 -0.062 0.000 0.627 169 A CB -1.176 17.798 19.000 -0.043 0.000 0.818 169 A HN 0.574 nan 8.150 nan 0.000 0.445 170 A N -0.791 122.009 122.820 -0.033 0.000 1.968 170 A HA 0.097 4.411 4.320 -0.010 0.000 0.217 170 A C 2.199 179.778 177.584 -0.010 0.000 1.169 170 A CA 1.529 53.562 52.037 -0.007 0.000 0.638 170 A CB -0.771 18.242 19.000 0.022 0.000 0.812 170 A HN 0.370 nan 8.150 nan 0.000 0.446 171 V N -0.020 119.866 119.914 -0.047 0.000 2.295 171 V HA -0.270 3.844 4.120 -0.010 0.000 0.246 171 V C 3.062 178.968 176.094 -0.312 0.000 1.049 171 V CA 2.003 64.203 62.300 -0.167 0.000 1.024 171 V CB -1.261 30.402 31.823 -0.268 0.000 0.648 171 V HN 0.600 nan 8.190 nan 0.000 0.447 172 A N -0.042 122.613 122.820 -0.275 0.000 1.902 172 A HA -0.261 4.053 4.320 -0.010 0.000 0.217 172 A C 2.190 179.652 177.584 -0.203 0.000 1.181 172 A CA 2.054 53.905 52.037 -0.309 0.000 0.623 172 A CB -0.537 18.314 19.000 -0.250 0.000 0.818 172 A HN 0.573 nan 8.150 nan 0.000 0.443 173 E N -0.110 120.021 120.200 -0.115 0.000 2.058 173 E HA -0.224 4.121 4.350 -0.010 0.000 0.194 173 E C 2.154 178.738 176.600 -0.027 0.000 0.997 173 E CA 1.822 58.189 56.400 -0.055 0.000 0.801 173 E CB -0.265 29.420 29.700 -0.024 0.000 0.746 173 E HN 0.539 nan 8.360 nan 0.000 0.450 174 Q N -0.079 119.718 119.800 -0.005 0.000 2.084 174 Q HA -0.099 4.236 4.340 -0.010 0.000 0.202 174 Q C 2.495 178.524 176.000 0.048 0.000 0.978 174 Q CA 1.241 57.092 55.803 0.079 0.000 0.844 174 Q CB -0.348 28.542 28.738 0.253 0.000 0.898 174 Q HN 0.403 nan 8.270 nan 0.000 0.426 175 L N -0.115 121.045 121.223 -0.105 0.000 2.201 175 L HA -0.116 4.219 4.340 -0.010 0.000 0.212 175 L C 2.072 178.952 176.870 0.016 0.000 1.105 175 L CA 0.632 55.403 54.840 -0.115 0.000 0.775 175 L CB -0.173 41.596 42.059 -0.483 0.000 0.913 175 L HN 0.149 nan 8.230 nan 0.000 0.440 176 L N -1.551 119.660 121.223 -0.020 0.000 2.554 176 L HA 0.009 4.343 4.340 -0.010 0.000 0.225 176 L C 2.275 179.177 176.870 0.053 0.000 1.104 176 L CA 0.136 55.001 54.840 0.042 0.000 0.866 176 L CB 0.018 42.076 42.059 -0.001 0.000 1.047 176 L HN 0.262 nan 8.230 nan 0.000 0.468 177 Q N 0.174 120.001 119.800 0.046 0.000 2.061 177 Q HA -0.120 4.214 4.340 -0.010 0.000 0.195 177 Q C 1.591 177.632 176.000 0.068 0.000 0.967 177 Q CA 1.064 56.897 55.803 0.051 0.000 0.829 177 Q CB 0.124 28.890 28.738 0.047 0.000 0.900 177 Q HN 0.459 nan 8.270 nan 0.000 0.450 178 E N 0.973 121.226 120.200 0.088 0.000 2.409 178 E HA -0.012 4.332 4.350 -0.010 0.000 0.198 178 E C 0.526 177.189 176.600 0.105 0.000 1.024 178 E CA 0.041 56.501 56.400 0.101 0.000 0.861 178 E CB 0.017 29.798 29.700 0.135 0.000 0.788 178 E HN 0.236 nan 8.360 nan 0.000 0.521 179 A N 0.000 122.889 122.820 0.116 0.000 2.254 179 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 179 A CA 0.000 52.107 52.037 0.117 0.000 0.836 179 A CB 0.000 19.083 19.000 0.138 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486