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 3hvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 Q N 1.274 121.092 119.800 0.029 0.000 2.303 2 Q HA 0.564 4.904 4.340 0.000 0.000 0.267 2 Q C -1.225 174.796 176.000 0.035 0.000 1.011 2 Q CA -0.480 55.342 55.803 0.031 0.000 0.740 2 Q CB 0.830 29.591 28.738 0.039 0.000 1.250 2 Q HN 0.295 nan 8.270 nan 0.000 0.458 3 I N 3.403 123.988 120.570 0.025 0.000 2.437 3 I HA 0.382 4.552 4.170 0.000 0.000 0.298 3 I C 0.461 176.601 176.117 0.039 0.000 0.984 3 I CA -0.545 60.773 61.300 0.031 0.000 1.214 3 I CB 1.526 39.534 38.000 0.012 0.000 1.365 3 I HN 0.690 nan 8.210 nan 0.000 0.469 4 T N 3.581 118.176 114.554 0.069 0.000 2.943 4 T HA 0.644 4.994 4.350 0.000 0.000 0.284 4 T C 0.334 175.042 174.700 0.013 0.000 1.015 4 T CA -0.766 61.378 62.100 0.073 0.000 1.042 4 T CB 1.876 70.883 68.868 0.231 0.000 1.055 4 T HN 0.442 nan 8.240 nan 0.000 0.500 5 L N 0.107 121.242 121.223 -0.147 0.000 3.062 5 L HA 0.360 4.700 4.340 0.000 0.000 0.255 5 L C 0.688 177.427 176.870 -0.219 0.000 1.274 5 L CA -0.641 54.100 54.840 -0.166 0.000 1.047 5 L CB -0.442 41.510 42.059 -0.179 0.000 1.402 5 L HN 0.743 nan 8.230 nan 0.000 0.550 6 W N 0.583 121.876 121.300 -0.011 0.000 2.525 6 W HA -0.029 4.631 4.660 0.000 0.000 0.259 6 W C 1.113 177.625 176.519 -0.012 0.000 1.253 6 W CA 0.152 57.490 57.345 -0.011 0.000 1.262 6 W CB 0.280 29.735 29.460 -0.008 0.000 1.122 6 W HN 0.239 nan 8.180 nan 0.000 0.607 7 Q N 0.282 120.167 119.800 0.143 0.000 2.364 7 Q HA 0.166 4.506 4.340 0.000 0.000 0.257 7 Q C -0.416 175.608 176.000 0.039 0.000 0.956 7 Q CA -0.813 55.041 55.803 0.084 0.000 0.924 7 Q CB 0.849 29.652 28.738 0.108 0.000 1.413 7 Q HN 0.203 nan 8.270 nan 0.000 0.418 8 R N 3.655 124.164 120.500 0.014 0.000 2.820 8 R HA -0.077 4.263 4.340 0.000 0.000 0.244 8 R C -1.807 174.494 176.300 0.002 0.000 0.843 8 R CA -0.003 56.096 56.100 -0.002 0.000 1.065 8 R CB -0.638 29.659 30.300 -0.004 0.000 0.915 8 R HN 0.446 nan 8.270 nan 0.000 0.407 9 P HA 0.006 nan 4.420 nan 0.000 0.244 9 P C -0.362 176.933 177.300 -0.008 0.000 1.723 9 P CA 0.308 63.403 63.100 -0.007 0.000 1.110 9 P CB 0.141 31.830 31.700 -0.017 0.000 1.972 10 L N 3.089 124.311 121.223 -0.001 0.000 2.283 10 L HA 0.267 4.607 4.340 0.000 0.000 0.287 10 L C 0.849 177.717 176.870 -0.004 0.000 1.073 10 L CA -0.629 54.208 54.840 -0.004 0.000 0.822 10 L CB 1.033 43.090 42.059 -0.003 0.000 1.186 10 L HN 0.096 nan 8.230 nan 0.000 0.436 11 V N 0.545 120.453 119.914 -0.010 0.000 2.769 11 V HA 0.600 4.720 4.120 0.000 0.000 0.312 11 V C 0.022 176.110 176.094 -0.010 0.000 1.061 11 V CA -0.608 61.686 62.300 -0.009 0.000 0.931 11 V CB 1.867 33.680 31.823 -0.016 0.000 1.010 11 V HN 0.703 nan 8.190 nan 0.000 0.433 12 T N 5.004 119.554 114.554 -0.006 0.000 2.817 12 T HA 0.597 4.947 4.350 0.000 0.000 0.293 12 T C -0.456 174.242 174.700 -0.004 0.000 0.964 12 T CA -0.360 61.737 62.100 -0.005 0.000 1.085 12 T CB 0.545 69.412 68.868 -0.001 0.000 0.921 12 T HN 1.025 nan 8.240 nan 0.000 0.502 13 I N 3.725 124.290 120.570 -0.008 0.000 2.740 13 I HA 0.662 4.832 4.170 0.000 0.000 0.303 13 I C -0.777 175.335 176.117 -0.009 0.000 1.044 13 I CA -1.425 59.870 61.300 -0.007 0.000 1.064 13 I CB 2.026 40.018 38.000 -0.014 0.000 1.249 13 I HN 0.782 nan 8.210 nan 0.000 0.433 14 R N 7.489 127.986 120.500 -0.005 0.000 2.534 14 R HA 0.620 4.960 4.340 0.000 0.000 0.301 14 R C -1.969 174.323 176.300 -0.013 0.000 0.961 14 R CA -0.634 55.461 56.100 -0.009 0.000 0.871 14 R CB 1.695 31.994 30.300 -0.001 0.000 1.170 14 R HN 0.789 nan 8.270 nan 0.000 0.446 15 I N 4.123 124.678 120.570 -0.024 0.000 2.560 15 I HA 0.302 4.472 4.170 0.000 0.000 0.278 15 I C -0.236 175.855 176.117 -0.043 0.000 1.089 15 I CA 0.073 61.353 61.300 -0.034 0.000 1.086 15 I CB 1.452 39.423 38.000 -0.049 0.000 1.202 15 I HN 0.980 nan 8.210 nan 0.000 0.471 16 G N 5.175 113.955 108.800 -0.033 0.000 2.415 16 G HA2 0.019 3.979 3.960 0.000 0.000 0.283 16 G HA3 0.019 3.979 3.960 0.000 0.000 0.283 16 G C 0.869 175.752 174.900 -0.030 0.000 1.014 16 G CA 0.339 45.419 45.100 -0.033 0.000 1.323 16 G HN 1.736 nan 8.290 nan 0.000 0.502 17 G N 0.072 108.860 108.800 -0.019 0.000 3.329 17 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 17 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 17 G C 0.609 175.499 174.900 -0.018 0.000 1.358 17 G CA 0.789 45.880 45.100 -0.016 0.000 0.856 17 G HN 1.394 nan 8.290 nan 0.000 0.551 18 Q N 1.296 121.081 119.800 -0.025 0.000 2.286 18 Q HA 0.496 4.836 4.340 0.000 0.000 0.290 18 Q C 0.496 176.481 176.000 -0.025 0.000 1.049 18 Q CA 0.649 56.435 55.803 -0.029 0.000 0.923 18 Q CB 1.016 29.729 28.738 -0.042 0.000 1.183 18 Q HN 0.622 nan 8.270 nan 0.000 0.383 19 L N 2.429 123.640 121.223 -0.021 0.000 2.271 19 L HA 0.640 4.981 4.340 0.000 0.000 0.265 19 L C -0.022 176.836 176.870 -0.020 0.000 1.013 19 L CA -0.715 54.115 54.840 -0.017 0.000 0.820 19 L CB 1.720 43.772 42.059 -0.011 0.000 1.352 19 L HN 0.705 nan 8.230 nan 0.000 0.443 20 K N -0.342 120.048 120.400 -0.017 0.000 3.957 20 K HA 0.240 4.560 4.320 0.000 0.000 0.464 20 K C -2.024 174.566 176.600 -0.016 0.000 1.065 20 K CA -1.054 55.222 56.287 -0.018 0.000 0.865 20 K CB 0.744 33.229 32.500 -0.025 0.000 1.556 20 K HN 0.568 nan 8.250 nan 0.000 0.597 21 E N 0.242 120.433 120.200 -0.016 0.000 2.339 21 E HA 0.893 5.243 4.350 0.000 0.000 0.262 21 E C -0.935 175.654 176.600 -0.018 0.000 0.934 21 E CA -1.362 55.029 56.400 -0.014 0.000 0.802 21 E CB 2.320 32.013 29.700 -0.011 0.000 1.275 21 E HN 0.870 nan 8.360 nan 0.000 0.427 22 A N 0.677 123.486 122.820 -0.018 0.000 2.564 22 A HA 0.521 4.841 4.320 0.000 0.000 0.291 22 A C -1.594 175.978 177.584 -0.020 0.000 1.102 22 A CA -0.967 51.058 52.037 -0.020 0.000 0.660 22 A CB 0.727 19.713 19.000 -0.023 0.000 1.283 22 A HN 0.490 nan 8.150 nan 0.000 0.430 23 L N 1.002 122.212 121.223 -0.021 0.000 2.326 23 L HA 0.375 4.716 4.340 0.000 0.000 0.278 23 L C -0.125 176.731 176.870 -0.023 0.000 1.092 23 L CA -0.389 54.438 54.840 -0.021 0.000 0.810 23 L CB 0.808 42.854 42.059 -0.022 0.000 1.153 23 L HN 0.580 nan 8.230 nan 0.000 0.439 24 L N 3.077 124.286 121.223 -0.024 0.000 2.453 24 L HA 0.112 4.452 4.340 0.000 0.000 0.272 24 L C -0.323 176.531 176.870 -0.026 0.000 1.182 24 L CA 0.475 55.298 54.840 -0.028 0.000 0.858 24 L CB 0.481 42.522 42.059 -0.029 0.000 1.120 24 L HN 0.624 nan 8.230 nan 0.000 0.474 25 D N 1.222 121.607 120.400 -0.025 0.000 2.365 25 D HA 0.050 4.690 4.640 0.000 0.000 0.235 25 D C 0.698 176.985 176.300 -0.023 0.000 1.368 25 D CA -0.419 53.565 54.000 -0.026 0.000 1.001 25 D CB 1.285 42.070 40.800 -0.025 0.000 1.364 25 D HN 0.531 nan 8.370 nan 0.000 0.577 26 T N 0.095 114.635 114.554 -0.023 0.000 3.227 26 T HA 0.150 4.501 4.350 0.000 0.000 0.257 26 T C 1.584 176.273 174.700 -0.018 0.000 1.162 26 T CA 0.710 62.799 62.100 -0.017 0.000 1.051 26 T CB 0.118 68.977 68.868 -0.015 0.000 0.953 26 T HN 0.286 nan 8.240 nan 0.000 0.535 27 G N 1.737 110.524 108.800 -0.022 0.000 2.454 27 G HA2 0.352 4.312 3.960 0.000 0.000 0.214 27 G HA3 0.352 4.312 3.960 0.000 0.000 0.214 27 G C 0.783 175.672 174.900 -0.018 0.000 1.217 27 G CA 0.085 45.172 45.100 -0.023 0.000 0.799 27 G HN 0.833 nan 8.290 nan 0.000 0.538 28 A N 0.266 123.075 122.820 -0.019 0.000 2.462 28 A HA 0.409 4.729 4.320 0.000 0.000 0.243 28 A C 0.784 178.362 177.584 -0.011 0.000 1.076 28 A CA 0.363 52.390 52.037 -0.016 0.000 0.773 28 A CB 0.378 19.367 19.000 -0.019 0.000 1.010 28 A HN 0.307 nan 8.150 nan 0.000 0.493 29 D N 0.143 120.539 120.400 -0.007 0.000 2.137 29 D HA 0.001 4.642 4.640 0.000 0.000 0.202 29 D C -0.114 176.186 176.300 0.000 0.000 0.970 29 D CA 1.264 55.263 54.000 -0.002 0.000 0.837 29 D CB 0.188 40.988 40.800 0.001 0.000 0.981 29 D HN 0.602 nan 8.370 nan 0.000 0.475 30 D N -0.017 120.382 120.400 -0.001 0.000 2.163 30 D HA 0.211 4.851 4.640 0.000 0.000 0.248 30 D C -0.435 175.862 176.300 -0.005 0.000 1.035 30 D CA -0.033 53.967 54.000 0.001 0.000 0.872 30 D CB 1.833 42.633 40.800 -0.000 0.000 1.183 30 D HN -0.121 nan 8.370 nan 0.000 0.445 31 T N 1.057 115.610 114.554 -0.001 0.000 2.845 31 T HA 0.415 4.765 4.350 0.000 0.000 0.288 31 T C -0.122 174.574 174.700 -0.007 0.000 0.980 31 T CA -0.377 61.719 62.100 -0.006 0.000 1.071 31 T CB 0.991 69.857 68.868 -0.004 0.000 0.941 31 T HN 0.030 nan 8.240 nan 0.000 0.487 32 V N 5.267 125.171 119.914 -0.016 0.000 2.610 32 V HA 0.426 4.546 4.120 0.000 0.000 0.298 32 V C -0.622 175.454 176.094 -0.030 0.000 1.067 32 V CA -0.818 61.469 62.300 -0.021 0.000 0.894 32 V CB 1.499 33.307 31.823 -0.025 0.000 1.015 32 V HN 0.711 nan 8.190 nan 0.000 0.432 33 L N 3.536 124.737 121.223 -0.037 0.000 2.330 33 L HA 0.630 4.970 4.340 0.000 0.000 0.271 33 L C 0.598 177.436 176.870 -0.053 0.000 1.013 33 L CA -0.812 54.000 54.840 -0.047 0.000 0.816 33 L CB 1.959 43.983 42.059 -0.058 0.000 1.287 33 L HN 0.816 nan 8.230 nan 0.000 0.435 34 E N 0.532 120.701 120.200 -0.052 0.000 2.418 34 E HA -0.030 4.320 4.350 0.000 0.000 0.261 34 E C -0.401 176.159 176.600 -0.067 0.000 1.070 34 E CA -0.668 55.701 56.400 -0.052 0.000 0.931 34 E CB 0.627 30.300 29.700 -0.045 0.000 0.954 34 E HN 0.442 nan 8.360 nan 0.000 0.439 35 E N 2.886 123.047 120.200 -0.065 0.000 2.868 35 E HA -0.099 4.251 4.350 0.000 0.000 0.246 35 E C -0.547 176.004 176.600 -0.083 0.000 0.962 35 E CA 0.935 57.289 56.400 -0.076 0.000 0.955 35 E CB -0.083 29.580 29.700 -0.063 0.000 0.903 35 E HN 0.531 nan 8.360 nan 0.000 0.524 36 M N 2.337 121.869 119.600 -0.114 0.000 2.622 36 M HA 0.474 4.954 4.480 0.000 0.000 0.276 36 M C -0.845 175.357 176.300 -0.164 0.000 1.265 36 M CA -1.151 54.076 55.300 -0.122 0.000 0.850 36 M CB 1.633 34.161 32.600 -0.121 0.000 1.720 36 M HN 0.124 nan 8.290 nan 0.000 0.465 37 N N 1.725 120.344 118.700 -0.135 0.000 3.105 37 N HA 0.495 5.236 4.740 0.000 0.000 0.256 37 N C -1.845 173.580 175.510 -0.142 0.000 1.174 37 N CA -0.213 52.770 53.050 -0.110 0.000 1.030 37 N CB 0.003 38.461 38.487 -0.049 0.000 1.305 37 N HN 0.684 nan 8.380 nan 0.000 0.509 38 L N 2.777 123.822 121.223 -0.297 0.000 2.379 38 L HA 0.497 4.837 4.340 0.000 0.000 0.269 38 L C -0.847 176.014 176.870 -0.014 0.000 1.084 38 L CA -1.609 53.018 54.840 -0.355 0.000 0.802 38 L CB 0.941 42.410 42.059 -0.983 0.000 1.175 38 L HN 0.353 nan 8.230 nan 0.000 0.448 39 P HA -0.095 nan 4.420 nan 0.000 0.210 39 P C 0.655 178.197 177.300 0.405 0.000 1.141 39 P CA 0.304 63.529 63.100 0.208 0.000 0.757 39 P CB -0.252 31.526 31.700 0.130 0.000 0.567 40 G N 0.087 109.087 108.800 0.333 0.000 3.273 40 G HA2 -0.199 3.761 3.960 0.000 0.000 0.516 40 G HA3 -0.199 3.761 3.960 0.000 0.000 0.516 40 G C 0.118 175.134 174.900 0.194 0.000 1.281 40 G CA -0.098 45.158 45.100 0.259 0.000 1.201 40 G HN 0.606 nan 8.290 nan 0.000 0.743 41 K N 0.261 120.693 120.400 0.053 0.000 2.489 41 K HA 0.150 4.470 4.320 0.000 0.000 0.278 41 K C 0.123 176.694 176.600 -0.048 0.000 1.000 41 K CA 0.155 56.397 56.287 -0.074 0.000 1.012 41 K CB 0.204 32.647 32.500 -0.097 0.000 0.903 41 K HN 0.605 nan 8.250 nan 0.000 0.485 42 W N 3.540 124.648 121.300 -0.319 0.000 3.138 42 W HA 0.439 5.099 4.660 -0.000 0.000 0.331 42 W C -1.266 175.108 176.519 -0.242 0.000 1.166 42 W CA -1.169 55.899 57.345 -0.460 0.000 1.212 42 W CB 0.758 29.706 29.460 -0.854 0.000 1.399 42 W HN 0.228 nan 8.180 nan 0.000 0.514 43 K N 2.665 123.195 120.400 0.216 0.000 2.211 43 K HA 0.565 4.885 4.320 0.000 0.000 0.237 43 K C -2.580 174.215 176.600 0.325 0.000 1.002 43 K CA -2.213 54.173 56.287 0.165 0.000 0.885 43 K CB 1.483 34.031 32.500 0.080 0.000 1.136 43 K HN 0.242 nan 8.250 nan 0.000 0.448 44 P HA 0.403 nan 4.420 nan 0.000 0.304 44 P C -1.177 176.198 177.300 0.125 0.000 1.366 44 P CA -0.692 62.546 63.100 0.230 0.000 0.859 44 P CB 1.456 33.303 31.700 0.245 0.000 0.961 45 K N 3.266 123.720 120.400 0.091 0.000 2.375 45 K HA 0.660 4.980 4.320 0.000 0.000 0.249 45 K C -0.893 175.751 176.600 0.073 0.000 0.942 45 K CA -0.933 55.401 56.287 0.077 0.000 0.806 45 K CB 1.490 34.029 32.500 0.066 0.000 1.227 45 K HN 0.218 nan 8.250 nan 0.000 0.430 46 M N 6.271 125.927 119.600 0.093 0.000 2.151 46 M HA 0.376 4.856 4.480 0.000 0.000 0.349 46 M C -1.067 175.296 176.300 0.105 0.000 1.284 46 M CA -0.779 54.600 55.300 0.132 0.000 1.173 46 M CB -0.013 32.698 32.600 0.185 0.000 1.469 46 M HN 0.569 nan 8.290 nan 0.000 0.439 47 I N 1.288 121.861 120.570 0.006 0.000 2.607 47 I HA 0.948 5.118 4.170 0.000 0.000 0.305 47 I C 0.264 176.180 176.117 -0.335 0.000 0.995 47 I CA -0.908 60.328 61.300 -0.106 0.000 1.148 47 I CB 1.674 39.630 38.000 -0.075 0.000 1.323 47 I HN 0.617 nan 8.210 nan 0.000 0.461 48 G N 2.231 110.731 108.800 -0.501 0.000 2.477 48 G HA2 0.648 4.608 3.960 0.000 0.000 0.304 48 G HA3 0.648 4.608 3.960 0.000 0.000 0.304 48 G C -0.231 174.409 174.900 -0.432 0.000 1.175 48 G CA -0.678 43.935 45.100 -0.812 0.000 0.907 48 G HN 1.317 nan 8.290 nan 0.000 0.509 49 G N -0.157 108.414 108.800 -0.381 0.000 2.509 49 G HA2 0.452 4.412 3.960 0.000 0.000 0.216 49 G HA3 0.452 4.412 3.960 0.000 0.000 0.216 49 G C -0.470 174.365 174.900 -0.107 0.000 3.092 49 G CA -0.703 44.284 45.100 -0.188 0.000 0.700 49 G HN 1.270 nan 8.290 nan 0.000 0.451 50 I N 0.143 120.672 120.570 -0.068 0.000 6.364 50 I HA -0.036 4.134 4.170 0.000 0.000 0.126 50 I C 1.682 177.788 176.117 -0.017 0.000 1.442 50 I CA 2.150 63.432 61.300 -0.029 0.000 2.500 50 I CB -1.386 36.600 38.000 -0.023 0.000 2.730 50 I HN 2.338 nan 8.210 nan 0.000 0.290 51 G N 2.404 111.210 108.800 0.010 0.000 4.024 51 G HA2 0.308 4.268 3.960 0.000 0.000 0.206 51 G HA3 0.308 4.268 3.960 0.000 0.000 0.206 51 G C 1.342 176.294 174.900 0.086 0.000 1.608 51 G CA 0.901 46.027 45.100 0.043 0.000 1.221 51 G HN 2.286 nan 8.290 nan 0.000 0.623 52 G N -0.470 108.322 108.800 -0.014 0.000 1.649 52 G HA2 0.278 4.238 3.960 0.000 0.000 0.099 52 G HA3 0.278 4.238 3.960 0.000 0.000 0.099 52 G C -0.210 174.425 174.900 -0.442 0.000 1.449 52 G CA 0.103 45.104 45.100 -0.166 0.000 1.238 52 G HN 1.162 nan 8.290 nan 0.000 0.398 53 F N 2.403 122.355 119.950 0.003 0.000 2.444 53 F HA 0.668 5.195 4.527 0.000 0.000 0.360 53 F C 0.327 176.130 175.800 0.004 0.000 1.106 53 F CA -0.450 57.552 58.000 0.004 0.000 1.170 53 F CB 1.201 40.204 39.000 0.006 0.000 1.113 53 F HN 0.019 nan 8.300 nan 0.000 0.521 54 I N 3.563 124.138 120.570 0.009 0.000 2.474 54 I HA 0.221 4.391 4.170 0.000 0.000 0.294 54 I C -0.185 175.954 176.117 0.036 0.000 1.005 54 I CA -1.247 60.057 61.300 0.006 0.000 1.113 54 I CB 1.934 39.895 38.000 -0.066 0.000 1.289 54 I HN 0.490 nan 8.210 nan 0.000 0.436 55 K N 6.421 126.845 120.400 0.041 0.000 2.266 55 K HA 0.485 4.805 4.320 0.000 0.000 0.274 55 K C -0.251 176.357 176.600 0.013 0.000 1.090 55 K CA -0.370 55.945 56.287 0.047 0.000 0.925 55 K CB 0.535 33.071 32.500 0.059 0.000 1.225 55 K HN 0.513 nan 8.250 nan 0.000 0.458 56 V N 1.464 121.381 119.914 0.005 0.000 3.653 56 V HA 0.614 4.734 4.120 0.000 0.000 0.281 56 V C -0.402 175.670 176.094 -0.037 0.000 1.132 56 V CA -0.803 61.480 62.300 -0.027 0.000 0.915 56 V CB 1.030 32.843 31.823 -0.018 0.000 1.241 56 V HN 0.841 nan 8.190 nan 0.000 0.441 57 R N 0.181 120.638 120.500 -0.072 0.000 2.574 57 R HA 0.485 4.825 4.340 0.000 0.000 0.288 57 R C -0.945 175.363 176.300 0.014 0.000 1.004 57 R CA -0.598 55.440 56.100 -0.105 0.000 0.895 57 R CB 1.731 31.713 30.300 -0.530 0.000 1.191 57 R HN 0.803 nan 8.270 nan 0.000 0.444 58 Q N 3.380 123.214 119.800 0.057 0.000 2.381 58 Q HA 0.128 4.469 4.340 0.000 0.000 0.243 58 Q C -1.305 174.759 176.000 0.107 0.000 1.154 58 Q CA -0.252 55.610 55.803 0.098 0.000 0.899 58 Q CB 0.223 29.009 28.738 0.080 0.000 1.396 58 Q HN 0.507 nan 8.270 nan 0.000 0.485 59 Y N 1.625 121.953 120.300 0.046 0.000 2.301 59 Y HA 0.113 4.664 4.550 0.000 0.000 0.325 59 Y C 0.786 176.721 175.900 0.058 0.000 1.203 59 Y CA -0.880 57.265 58.100 0.075 0.000 1.255 59 Y CB 1.124 39.614 38.460 0.049 0.000 1.232 59 Y HN 0.593 nan 8.280 nan 0.000 0.501 60 D N 0.252 120.762 120.400 0.184 0.000 2.379 60 D HA 0.035 4.676 4.640 0.000 0.000 0.208 60 D C 0.432 176.788 176.300 0.094 0.000 1.065 60 D CA 0.774 54.842 54.000 0.114 0.000 0.848 60 D CB 0.506 41.350 40.800 0.074 0.000 0.949 60 D HN 0.688 nan 8.370 nan 0.000 0.509 61 Q N 0.060 119.917 119.800 0.095 0.000 1.989 61 Q HA 0.165 4.505 4.340 0.000 0.000 0.215 61 Q C -0.277 175.759 176.000 0.060 0.000 0.809 61 Q CA -0.216 55.625 55.803 0.064 0.000 1.024 61 Q CB 1.795 30.563 28.738 0.050 0.000 1.236 61 Q HN 0.048 nan 8.270 nan 0.000 0.429 62 I N 4.550 125.163 120.570 0.072 0.000 2.996 62 I HA -0.060 4.110 4.170 0.000 0.000 0.310 62 I C -1.933 174.201 176.117 0.030 0.000 1.225 62 I CA -0.209 61.121 61.300 0.050 0.000 1.442 62 I CB -0.305 37.725 38.000 0.050 0.000 1.334 62 I HN -0.002 nan 8.210 nan 0.000 0.550 63 P HA 0.346 nan 4.420 nan 0.000 0.286 63 P C -0.893 176.412 177.300 0.008 0.000 1.261 63 P CA -0.306 62.804 63.100 0.017 0.000 0.821 63 P CB 2.113 33.822 31.700 0.015 0.000 1.013 64 V N 2.275 122.197 119.914 0.013 0.000 2.709 64 V HA 0.315 4.436 4.120 0.000 0.000 0.308 64 V C -0.047 176.057 176.094 0.015 0.000 1.062 64 V CA -0.613 61.690 62.300 0.006 0.000 0.901 64 V CB 2.051 33.875 31.823 0.002 0.000 1.003 64 V HN 0.564 nan 8.190 nan 0.000 0.425 65 E N 3.914 124.122 120.200 0.014 0.000 2.073 65 E HA 0.609 4.959 4.350 0.000 0.000 0.269 65 E C -0.928 175.690 176.600 0.030 0.000 0.917 65 E CA -0.262 56.157 56.400 0.031 0.000 0.757 65 E CB 0.870 30.587 29.700 0.029 0.000 1.111 65 E HN 0.594 nan 8.360 nan 0.000 0.410 69 H N 0.916 119.987 119.070 0.002 0.000 2.502 69 H HA 0.724 5.280 4.556 0.000 0.000 0.338 69 H C -0.032 175.298 175.328 0.002 0.000 1.155 69 H CA -0.490 55.559 56.048 0.002 0.000 1.237 69 H CB 1.174 30.938 29.762 0.003 0.000 1.534 69 H HN 0.047 nan 8.280 nan 0.000 0.523 70 K N 0.620 121.091 120.400 0.119 0.000 2.123 70 K HA 0.860 5.180 4.320 0.000 0.000 0.248 70 K C -0.720 175.917 176.600 0.062 0.000 0.969 70 K CA -0.945 55.381 56.287 0.064 0.000 0.882 70 K CB 1.900 34.422 32.500 0.037 0.000 1.080 70 K HN 0.724 nan 8.250 nan 0.000 0.441 71 A N 1.435 124.280 122.820 0.042 0.000 2.608 71 A HA 0.631 4.951 4.320 0.000 0.000 0.292 71 A C -1.752 175.848 177.584 0.027 0.000 1.066 71 A CA -0.698 51.359 52.037 0.034 0.000 0.676 71 A CB 0.866 19.885 19.000 0.032 0.000 1.277 71 A HN 0.583 nan 8.150 nan 0.000 0.413 72 I N 0.893 121.478 120.570 0.026 0.000 2.447 72 I HA 0.640 4.810 4.170 0.000 0.000 0.287 72 I C 0.457 176.591 176.117 0.027 0.000 1.023 72 I CA 0.187 61.503 61.300 0.027 0.000 1.083 72 I CB 2.271 40.287 38.000 0.027 0.000 1.245 72 I HN 0.968 nan 8.210 nan 0.000 0.434 73 G N 2.750 111.568 108.800 0.030 0.000 2.690 73 G HA2 0.483 4.443 3.960 0.000 0.000 0.291 73 G HA3 0.483 4.443 3.960 0.000 0.000 0.291 73 G C -1.256 173.670 174.900 0.044 0.000 1.403 73 G CA -0.487 44.632 45.100 0.031 0.000 0.864 73 G HN 0.265 nan 8.290 nan 0.000 0.480 74 T N 1.043 115.625 114.554 0.047 0.000 2.727 74 T HA 0.408 4.758 4.350 0.000 0.000 0.295 74 T C 0.123 174.858 174.700 0.058 0.000 0.915 74 T CA 0.033 62.171 62.100 0.064 0.000 1.066 74 T CB 0.745 69.646 68.868 0.055 0.000 0.891 74 T HN 0.315 nan 8.240 nan 0.000 0.516 75 V N 6.030 125.987 119.914 0.072 0.000 2.427 75 V HA 0.388 4.508 4.120 0.000 0.000 0.286 75 V C 0.140 176.283 176.094 0.082 0.000 1.034 75 V CA -0.818 61.512 62.300 0.050 0.000 0.893 75 V CB 1.459 33.298 31.823 0.025 0.000 0.982 75 V HN 0.715 nan 8.190 nan 0.000 0.452 76 L N 5.878 127.132 121.223 0.051 0.000 2.257 76 L HA 0.488 4.828 4.340 0.000 0.000 0.290 76 L C -0.470 176.413 176.870 0.022 0.000 1.044 76 L CA -0.520 54.353 54.840 0.055 0.000 0.810 76 L CB 1.477 43.553 42.059 0.028 0.000 1.193 76 L HN 0.355 nan 8.230 nan 0.000 0.425 77 V N 2.715 122.648 119.914 0.033 0.000 2.439 77 V HA 0.913 5.033 4.120 0.000 0.000 0.282 77 V C 0.588 176.652 176.094 -0.051 0.000 1.039 77 V CA -0.222 62.056 62.300 -0.037 0.000 0.913 77 V CB 1.183 32.943 31.823 -0.105 0.000 0.983 77 V HN 1.003 nan 8.190 nan 0.000 0.460 78 G N 4.868 113.632 108.800 -0.060 0.000 2.315 78 G HA2 0.363 4.323 3.960 0.000 0.000 0.294 78 G HA3 0.363 4.323 3.960 0.000 0.000 0.294 78 G C -3.259 171.612 174.900 -0.049 0.000 1.300 78 G CA -0.786 44.279 45.100 -0.058 0.000 0.843 78 G HN 0.417 nan 8.290 nan 0.000 0.527 79 P HA 0.180 nan 4.420 nan 0.000 0.238 79 P C 0.086 177.364 177.300 -0.038 0.000 1.649 79 P CA 0.559 63.637 63.100 -0.037 0.000 0.960 79 P CB -0.028 31.654 31.700 -0.029 0.000 1.911 80 T N 0.630 115.160 114.554 -0.040 0.000 2.806 80 T HA 0.279 4.629 4.350 0.000 0.000 0.290 80 T C -1.336 173.342 174.700 -0.036 0.000 0.966 80 T CA -2.276 59.800 62.100 -0.040 0.000 1.060 80 T CB 0.561 69.404 68.868 -0.041 0.000 0.927 80 T HN -0.020 nan 8.240 nan 0.000 0.485 81 P HA -0.011 nan 4.420 nan 0.000 0.216 81 P C 0.101 177.384 177.300 -0.028 0.000 1.153 81 P CA 0.631 63.713 63.100 -0.029 0.000 0.858 81 P CB 0.191 31.873 31.700 -0.030 0.000 0.789 82 V N -1.350 118.546 119.914 -0.030 0.000 2.971 82 V HA 0.385 4.505 4.120 0.000 0.000 0.309 82 V C -0.976 175.100 176.094 -0.030 0.000 1.130 82 V CA -1.125 61.159 62.300 -0.028 0.000 0.964 82 V CB 2.197 34.005 31.823 -0.025 0.000 1.029 82 V HN -0.190 nan 8.190 nan 0.000 0.427 83 N N 3.698 122.381 118.700 -0.028 0.000 2.508 83 N HA 0.574 5.314 4.740 0.000 0.000 0.264 83 N C -0.863 174.631 175.510 -0.027 0.000 1.216 83 N CA 0.208 53.241 53.050 -0.029 0.000 0.943 83 N CB 1.284 39.754 38.487 -0.029 0.000 1.113 83 N HN 0.652 nan 8.380 nan 0.000 0.447 84 I N 1.420 121.974 120.570 -0.027 0.000 2.752 84 I HA 0.249 4.419 4.170 0.000 0.000 0.295 84 I C -0.972 175.132 176.117 -0.023 0.000 1.219 84 I CA -0.891 60.394 61.300 -0.025 0.000 1.030 84 I CB 2.290 40.274 38.000 -0.026 0.000 1.259 84 I HN 0.371 nan 8.210 nan 0.000 0.423 85 I N 3.894 124.451 120.570 -0.022 0.000 2.437 85 I HA 0.698 4.868 4.170 0.000 0.000 0.279 85 I C 0.499 176.606 176.117 -0.018 0.000 1.028 85 I CA 0.019 61.307 61.300 -0.020 0.000 1.142 85 I CB 1.029 39.016 38.000 -0.021 0.000 1.266 85 I HN 0.499 nan 8.210 nan 0.000 0.461 86 G N 5.518 114.310 108.800 -0.014 0.000 2.680 86 G HA2 0.037 3.997 3.960 0.000 0.000 0.274 86 G HA3 0.037 3.997 3.960 0.000 0.000 0.274 86 G C 0.646 175.540 174.900 -0.010 0.000 1.292 86 G CA -0.390 44.703 45.100 -0.011 0.000 1.007 86 G HN 0.767 nan 8.290 nan 0.000 0.578 87 R N 0.249 120.745 120.500 -0.007 0.000 2.092 87 R HA -0.124 4.216 4.340 0.000 0.000 0.231 87 R C 2.609 178.908 176.300 -0.001 0.000 1.119 87 R CA 1.345 57.442 56.100 -0.005 0.000 0.970 87 R CB -0.400 29.899 30.300 -0.002 0.000 0.864 87 R HN 0.802 nan 8.270 nan 0.000 0.440 88 N N 1.339 120.040 118.700 0.001 0.000 2.060 88 N HA -0.231 4.509 4.740 0.000 0.000 0.195 88 N C 1.603 177.116 175.510 0.005 0.000 1.028 88 N CA 1.640 54.694 53.050 0.006 0.000 0.861 88 N CB -0.319 38.174 38.487 0.010 0.000 1.029 88 N HN 0.260 nan 8.380 nan 0.000 0.428 89 L N 0.104 121.327 121.223 0.001 0.000 2.477 89 L HA 0.179 4.519 4.340 0.000 0.000 0.220 89 L C 2.534 179.399 176.870 -0.008 0.000 1.106 89 L CA -0.152 54.688 54.840 -0.000 0.000 0.851 89 L CB -0.084 41.974 42.059 -0.001 0.000 0.994 89 L HN 0.100 nan 8.230 nan 0.000 0.462 90 L N -0.396 120.821 121.223 -0.011 0.000 1.943 90 L HA -0.258 4.082 4.340 0.000 0.000 0.215 90 L C 2.554 179.417 176.870 -0.013 0.000 1.074 90 L CA 1.930 56.759 54.840 -0.018 0.000 0.759 90 L CB -1.096 40.953 42.059 -0.017 0.000 0.888 90 L HN 0.237 nan 8.230 nan 0.000 0.433 91 T N -0.583 113.968 114.554 -0.004 0.000 2.693 91 T HA -0.328 4.022 4.350 0.000 0.000 0.263 91 T C 1.797 176.500 174.700 0.007 0.000 1.046 91 T CA 1.957 64.058 62.100 0.002 0.000 1.160 91 T CB -0.245 68.627 68.868 0.006 0.000 0.853 91 T HN 0.405 nan 8.240 nan 0.000 0.462 92 Q N 0.382 120.186 119.800 0.007 0.000 1.984 92 Q HA 0.059 4.399 4.340 0.000 0.000 0.196 92 Q C 2.610 178.623 176.000 0.021 0.000 0.975 92 Q CA 1.376 57.189 55.803 0.017 0.000 0.827 92 Q CB -0.579 28.171 28.738 0.020 0.000 0.894 92 Q HN 0.772 nan 8.270 nan 0.000 0.438 93 I N -0.764 119.810 120.570 0.007 0.000 3.102 93 I HA 0.046 4.216 4.170 0.000 0.000 0.278 93 I C 0.961 177.079 176.117 0.002 0.000 1.316 93 I CA 0.789 62.089 61.300 -0.001 0.000 1.425 93 I CB -1.202 36.738 38.000 -0.100 0.000 1.073 93 I HN 0.222 nan 8.210 nan 0.000 0.503 97 L N 1.742 122.991 121.223 0.045 0.000 2.329 97 L HA 0.673 5.013 4.340 0.000 0.000 0.279 97 L C -0.122 176.824 176.870 0.126 0.000 1.014 97 L CA -0.683 54.210 54.840 0.088 0.000 0.814 97 L CB 1.702 43.827 42.059 0.110 0.000 1.257 97 L HN 0.735 nan 8.230 nan 0.000 0.424 98 N N 2.570 121.376 118.700 0.176 0.000 2.242 98 N HA 0.826 5.566 4.740 0.000 0.000 0.292 98 N C -1.398 174.311 175.510 0.331 0.000 1.125 98 N CA -0.512 52.632 53.050 0.158 0.000 0.783 98 N CB 2.601 41.125 38.487 0.062 0.000 1.558 98 N HN 0.468 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574