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 1h10_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXSDVAIVKE GWLHKRGEYI KTWRPRYFLL KNDGTFIGYK ERPQDVDQRE DATA SEQUENCE APLNNFSVAQ CQLXKTERPR PNTFIIRCLQ WTTVIERTFH VETPEEREEW DATA SEQUENCE TTAIQTVADG LKKQEEE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.610 174.600 0.017 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 D N 2.826 123.239 120.400 0.023 0.000 2.178 3 D HA 0.024 4.664 4.640 -0.000 0.000 0.202 3 D C 1.829 178.152 176.300 0.037 0.000 0.974 3 D CA 1.893 55.910 54.000 0.030 0.000 0.841 3 D CB -0.017 40.800 40.800 0.029 0.000 0.953 3 D HN 0.680 nan 8.370 nan 0.000 0.478 4 V N -2.068 117.867 119.914 0.035 0.000 3.421 4 V HA 0.522 4.642 4.120 -0.000 0.000 0.316 4 V C 0.759 176.879 176.094 0.044 0.000 1.347 4 V CA -0.520 61.806 62.300 0.043 0.000 1.183 4 V CB -0.701 31.145 31.823 0.038 0.000 1.092 4 V HN 0.005 nan 8.190 nan 0.000 0.433 5 A N 0.996 123.839 122.820 0.037 0.000 2.498 5 A HA 0.552 4.872 4.320 -0.000 0.000 0.239 5 A C 0.121 177.733 177.584 0.048 0.000 1.068 5 A CA -0.165 51.893 52.037 0.034 0.000 0.766 5 A CB -0.173 18.841 19.000 0.023 0.000 1.003 5 A HN 0.559 nan 8.150 nan 0.000 0.497 6 I N 3.484 124.083 120.570 0.049 0.000 2.363 6 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 6 I C 1.001 177.140 176.117 0.036 0.000 1.075 6 I CA -0.250 61.089 61.300 0.064 0.000 1.333 6 I CB 1.110 39.154 38.000 0.073 0.000 1.415 6 I HN 0.486 nan 8.210 nan 0.000 0.502 7 V N 5.310 125.246 119.914 0.038 0.000 2.488 7 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 7 V C 0.779 176.837 176.094 -0.061 0.000 1.046 7 V CA 1.261 63.557 62.300 -0.007 0.000 1.053 7 V CB -0.430 31.393 31.823 0.000 0.000 0.679 7 V HN 0.721 nan 8.190 nan 0.000 0.458 8 K N 0.242 120.613 120.400 -0.049 0.000 2.557 8 K HA 0.419 4.739 4.320 -0.000 0.000 0.261 8 K C -1.587 174.990 176.600 -0.037 0.000 0.932 8 K CA -0.549 55.621 56.287 -0.196 0.000 0.829 8 K CB 2.032 34.215 32.500 -0.529 0.000 1.358 8 K HN 0.462 nan 8.250 nan 0.000 0.430 9 E N 1.792 121.952 120.200 -0.067 0.000 2.383 9 E HA 0.798 5.148 4.350 -0.000 0.000 0.275 9 E C -0.638 175.941 176.600 -0.035 0.000 0.918 9 E CA -1.298 55.138 56.400 0.059 0.000 0.764 9 E CB 2.305 32.072 29.700 0.113 0.000 1.252 9 E HN 0.710 nan 8.360 nan 0.000 0.449 10 G N 0.736 109.383 108.800 -0.256 0.000 2.316 10 G HA2 0.234 4.194 3.960 -0.000 0.000 0.296 10 G HA3 0.234 4.194 3.960 -0.000 0.000 0.296 10 G C -1.995 172.741 174.900 -0.274 0.000 1.399 10 G CA -1.178 43.806 45.100 -0.195 0.000 0.833 10 G HN 0.415 nan 8.290 nan 0.000 0.565 11 W N -0.055 121.285 121.300 0.067 0.000 2.184 11 W HA 0.605 5.258 4.660 -0.012 0.000 0.338 11 W C 0.440 177.035 176.519 0.126 0.000 1.257 11 W CA 0.123 57.550 57.345 0.135 0.000 1.243 11 W CB 1.317 30.884 29.460 0.178 0.000 1.122 11 W HN 0.615 nan 8.180 nan 0.000 0.585 12 L N -0.675 120.764 121.223 0.359 0.000 2.654 12 L HA 0.534 4.873 4.340 -0.000 0.000 0.257 12 L C -1.010 175.918 176.870 0.097 0.000 1.093 12 L CA -1.475 53.478 54.840 0.188 0.000 0.903 12 L CB 0.983 43.081 42.059 0.065 0.000 1.520 12 L HN 0.294 nan 8.230 nan 0.000 0.402 13 H N 0.318 119.554 119.070 0.276 0.000 2.472 13 H HA 0.574 5.131 4.556 0.001 0.000 0.338 13 H C -1.222 174.343 175.328 0.395 0.000 1.133 13 H CA -0.653 55.596 56.048 0.335 0.000 1.216 13 H CB 2.456 32.378 29.762 0.267 0.000 1.497 13 H HN 0.586 nan 8.280 nan 0.000 0.500 14 K N 2.582 123.264 120.400 0.470 0.000 2.376 14 K HA 0.276 4.595 4.320 -0.000 0.000 0.257 14 K C -0.530 176.089 176.600 0.031 0.000 0.939 14 K CA -0.740 55.615 56.287 0.113 0.000 0.809 14 K CB 1.963 34.503 32.500 0.067 0.000 1.121 14 K HN 0.523 nan 8.250 nan 0.000 0.425 15 R N 2.577 122.894 120.500 -0.305 0.000 2.340 15 R HA 0.231 4.570 4.340 -0.000 0.000 0.300 15 R C 0.051 176.115 176.300 -0.393 0.000 1.069 15 R CA -0.180 55.541 56.100 -0.632 0.000 0.984 15 R CB 0.840 30.445 30.300 -1.158 0.000 1.003 15 R HN 0.876 nan 8.270 nan 0.000 0.459 16 G N 2.178 110.801 108.800 -0.296 0.000 2.559 16 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.235 16 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.235 16 G C 0.400 175.165 174.900 -0.224 0.000 1.266 16 G CA -0.394 44.599 45.100 -0.178 0.000 0.847 16 G HN 0.728 nan 8.290 nan 0.000 0.583 17 E N 1.027 121.125 120.200 -0.169 0.000 2.216 17 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 17 E C 1.169 177.473 176.600 -0.493 0.000 0.988 17 E CA 1.130 57.336 56.400 -0.325 0.000 0.834 17 E CB 0.123 29.638 29.700 -0.308 0.000 0.772 17 E HN 0.758 nan 8.360 nan 0.000 0.479 18 Y N -0.658 119.589 120.300 -0.088 0.000 2.736 18 Y HA 0.300 4.850 4.550 -0.001 0.000 0.272 18 Y C 1.109 176.961 175.900 -0.080 0.000 1.118 18 Y CA -0.230 57.826 58.100 -0.073 0.000 1.248 18 Y CB 0.795 39.225 38.460 -0.049 0.000 1.437 18 Y HN -0.204 nan 8.280 nan 0.000 0.481 19 I N 2.595 123.217 120.570 0.086 0.000 2.269 19 I HA 0.125 4.295 4.170 -0.000 0.000 0.293 19 I C -0.124 175.945 176.117 -0.080 0.000 1.106 19 I CA -0.005 61.297 61.300 0.002 0.000 1.248 19 I CB 0.525 38.534 38.000 0.014 0.000 1.444 19 I HN 0.001 nan 8.210 nan 0.000 0.497 20 K N 5.052 125.373 120.400 -0.133 0.000 3.192 20 K HA 0.111 4.431 4.320 -0.000 0.000 0.269 20 K C 0.407 176.805 176.600 -0.337 0.000 1.270 20 K CA -0.154 55.980 56.287 -0.256 0.000 1.249 20 K CB -0.319 32.029 32.500 -0.253 0.000 1.528 20 K HN 0.615 nan 8.250 nan 0.000 0.360 21 T N -2.650 111.754 114.554 -0.250 0.000 2.918 21 T HA 0.257 4.607 4.350 -0.000 0.000 0.283 21 T C -0.098 174.440 174.700 -0.271 0.000 1.001 21 T CA -0.820 61.154 62.100 -0.210 0.000 1.041 21 T CB 0.820 69.654 68.868 -0.056 0.000 1.028 21 T HN 0.230 nan 8.240 nan 0.000 0.511 22 W N 1.657 122.924 121.300 -0.055 0.000 2.388 22 W HA 0.454 5.113 4.660 -0.001 0.000 0.308 22 W C 0.765 177.337 176.519 0.090 0.000 1.263 22 W CA -0.998 56.327 57.345 -0.034 0.000 1.286 22 W CB 0.645 29.988 29.460 -0.195 0.000 1.294 22 W HN 0.427 nan 8.180 nan 0.000 0.493 23 R N 4.973 125.721 120.500 0.414 0.000 2.494 23 R HA 0.371 4.711 4.340 -0.000 0.000 0.305 23 R C -2.416 174.157 176.300 0.454 0.000 0.959 23 R CA -2.074 54.246 56.100 0.367 0.000 0.864 23 R CB 1.336 31.767 30.300 0.217 0.000 1.159 23 R HN 0.135 nan 8.270 nan 0.000 0.446 24 P HA 0.145 nan 4.420 nan 0.000 0.276 24 P C -0.903 176.676 177.300 0.466 0.000 1.235 24 P CA -0.210 63.065 63.100 0.292 0.000 0.772 24 P CB 1.016 32.810 31.700 0.158 0.000 0.871 25 R N 2.513 123.338 120.500 0.542 0.000 2.651 25 R HA 0.309 4.649 4.340 -0.000 0.000 0.278 25 R C -1.190 175.287 176.300 0.296 0.000 1.010 25 R CA -0.842 55.524 56.100 0.444 0.000 0.896 25 R CB 1.546 32.133 30.300 0.479 0.000 1.211 25 R HN 0.510 nan 8.270 nan 0.000 0.456 26 Y N 2.038 122.167 120.300 -0.285 0.000 2.367 26 Y HA 0.428 4.982 4.550 0.008 0.000 0.342 26 Y C -1.011 174.762 175.900 -0.212 0.000 0.979 26 Y CA -0.343 57.409 58.100 -0.579 0.000 1.161 26 Y CB 0.569 38.375 38.460 -1.090 0.000 1.155 26 Y HN 0.452 nan 8.280 nan 0.000 0.503 27 F N 5.804 125.471 119.950 -0.472 0.000 2.507 27 F HA 0.639 5.166 4.527 -0.000 0.000 0.327 27 F C -1.069 174.679 175.800 -0.088 0.000 1.068 27 F CA -0.912 56.915 58.000 -0.288 0.000 0.965 27 F CB 1.819 40.503 39.000 -0.527 0.000 1.192 27 F HN 0.370 nan 8.300 nan 0.000 0.476 28 L N 4.030 125.391 121.223 0.230 0.000 2.438 28 L HA 0.607 4.947 4.340 -0.000 0.000 0.270 28 L C -2.003 175.140 176.870 0.456 0.000 0.972 28 L CA -0.899 54.140 54.840 0.333 0.000 0.831 28 L CB 1.716 43.946 42.059 0.286 0.000 1.273 28 L HN 0.568 nan 8.230 nan 0.000 0.405 29 L N 5.073 126.595 121.223 0.499 0.000 2.313 29 L HA 0.576 4.915 4.340 -0.000 0.000 0.283 29 L C -0.973 176.046 176.870 0.248 0.000 1.013 29 L CA 0.035 55.156 54.840 0.468 0.000 0.816 29 L CB 1.263 43.596 42.059 0.457 0.000 1.236 29 L HN 0.535 nan 8.230 nan 0.000 0.419 30 K N 3.121 123.645 120.400 0.207 0.000 2.238 30 K HA 0.384 4.703 4.320 -0.000 0.000 0.239 30 K C 0.284 176.943 176.600 0.099 0.000 0.987 30 K CA -0.953 55.413 56.287 0.131 0.000 0.857 30 K CB 1.331 33.901 32.500 0.117 0.000 1.154 30 K HN 0.485 nan 8.250 nan 0.000 0.439 31 N N 1.695 120.436 118.700 0.068 0.000 2.443 31 N HA -0.140 4.599 4.740 -0.000 0.000 0.184 31 N C 0.568 176.110 175.510 0.052 0.000 1.037 31 N CA 1.149 54.228 53.050 0.049 0.000 0.896 31 N CB -0.055 38.452 38.487 0.033 0.000 0.959 31 N HN 0.564 nan 8.380 nan 0.000 0.442 32 D N -1.467 118.971 120.400 0.065 0.000 2.328 32 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 32 D C 1.212 177.559 176.300 0.079 0.000 1.066 32 D CA 0.522 54.560 54.000 0.064 0.000 0.861 32 D CB -0.302 40.535 40.800 0.061 0.000 0.912 32 D HN 0.157 nan 8.370 nan 0.000 0.521 33 G N 0.137 108.992 108.800 0.092 0.000 2.195 33 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.246 33 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.246 33 G C 0.477 175.475 174.900 0.163 0.000 0.984 33 G CA 0.320 45.484 45.100 0.107 0.000 0.633 33 G HN 0.771 nan 8.290 nan 0.000 0.525 34 T N -1.263 113.392 114.554 0.168 0.000 2.884 34 T HA 0.566 4.916 4.350 -0.000 0.000 0.298 34 T C -0.465 174.434 174.700 0.333 0.000 0.998 34 T CA -0.336 61.888 62.100 0.207 0.000 1.124 34 T CB 1.848 70.795 68.868 0.133 0.000 0.931 34 T HN 0.977 nan 8.240 nan 0.000 0.531 35 F N 5.400 125.465 119.950 0.192 0.000 2.513 35 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 35 F C -0.770 175.203 175.800 0.287 0.000 1.118 35 F CA -2.411 55.766 58.000 0.294 0.000 1.037 35 F CB 0.643 39.851 39.000 0.347 0.000 1.276 35 F HN 0.756 nan 8.300 nan 0.000 0.446 36 I N 2.636 123.173 120.570 -0.056 0.000 2.569 36 I HA 0.988 5.157 4.170 -0.000 0.000 0.296 36 I C -0.214 175.276 176.117 -1.046 0.000 1.028 36 I CA -0.907 60.122 61.300 -0.452 0.000 1.082 36 I CB 2.005 39.797 38.000 -0.346 0.000 1.264 36 I HN 0.617 nan 8.210 nan 0.000 0.429 37 G N 4.306 112.203 108.800 -1.505 0.000 2.481 37 G HA2 0.723 4.683 3.960 -0.000 0.000 0.315 37 G HA3 0.723 4.683 3.960 -0.000 0.000 0.315 37 G C -1.921 172.317 174.900 -1.104 0.000 1.231 37 G CA -0.665 43.309 45.100 -1.876 0.000 0.968 37 G HN 0.630 nan 8.290 nan 0.000 0.482 38 Y N -0.205 119.807 120.300 -0.480 0.000 2.512 38 Y HA 0.427 4.982 4.550 0.008 0.000 0.348 38 Y C 1.262 177.097 175.900 -0.109 0.000 0.990 38 Y CA -1.028 56.932 58.100 -0.234 0.000 1.033 38 Y CB 3.022 41.367 38.460 -0.192 0.000 1.259 38 Y HN 0.583 nan 8.280 nan 0.000 0.461 39 K N 0.567 121.040 120.400 0.123 0.000 2.097 39 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 39 K C -0.323 176.424 176.600 0.245 0.000 1.050 39 K CA 1.271 57.660 56.287 0.171 0.000 0.938 39 K CB 0.324 32.900 32.500 0.128 0.000 0.718 39 K HN 0.618 nan 8.250 nan 0.000 0.442 40 E N 0.778 121.076 120.200 0.164 0.000 2.238 40 E HA 0.130 4.480 4.350 -0.000 0.000 0.267 40 E C -1.106 175.437 176.600 -0.094 0.000 0.887 40 E CA -0.784 55.706 56.400 0.150 0.000 0.769 40 E CB 1.705 31.469 29.700 0.106 0.000 1.187 40 E HN 0.113 nan 8.360 nan 0.000 0.416 41 R N 2.639 123.010 120.500 -0.215 0.000 2.480 41 R HA 0.088 4.428 4.340 -0.000 0.000 0.303 41 R C -2.114 173.879 176.300 -0.512 0.000 0.985 41 R CA -0.887 54.808 56.100 -0.676 0.000 1.051 41 R CB -0.069 29.789 30.300 -0.737 0.000 0.935 41 R HN 0.112 nan 8.270 nan 0.000 0.410 42 P HA 0.008 nan 4.420 nan 0.000 0.268 42 P C -0.480 176.625 177.300 -0.325 0.000 1.204 42 P CA -0.007 62.805 63.100 -0.481 0.000 0.768 42 P CB 0.992 32.303 31.700 -0.647 0.000 0.842 43 Q N 1.167 120.844 119.800 -0.204 0.000 2.280 43 Q HA 0.117 4.456 4.340 -0.000 0.000 0.228 43 Q C -0.097 175.842 176.000 -0.102 0.000 0.857 43 Q CA 0.590 56.311 55.803 -0.136 0.000 0.939 43 Q CB 0.572 29.254 28.738 -0.094 0.000 1.114 43 Q HN 0.654 nan 8.270 nan 0.000 0.514 44 D N -2.888 117.450 120.400 -0.104 0.000 2.626 44 D HA 0.141 4.781 4.640 -0.000 0.000 0.278 44 D C 0.708 176.966 176.300 -0.071 0.000 1.211 44 D CA -0.770 53.188 54.000 -0.071 0.000 0.903 44 D CB 0.645 41.415 40.800 -0.050 0.000 1.408 44 D HN -0.292 nan 8.370 nan 0.000 0.454 45 V N 0.313 120.199 119.914 -0.046 0.000 2.427 45 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 45 V C 1.339 177.419 176.094 -0.023 0.000 1.051 45 V CA 2.028 64.308 62.300 -0.033 0.000 1.048 45 V CB -0.655 31.157 31.823 -0.019 0.000 0.666 45 V HN 0.555 nan 8.190 nan 0.000 0.456 46 D N -0.285 120.102 120.400 -0.022 0.000 2.117 46 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 46 D C 2.341 178.637 176.300 -0.006 0.000 0.987 46 D CA 1.276 55.269 54.000 -0.012 0.000 0.829 46 D CB -0.183 40.609 40.800 -0.013 0.000 0.961 46 D HN 0.500 nan 8.370 nan 0.000 0.460 47 Q N -0.117 119.665 119.800 -0.030 0.000 2.084 47 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 47 Q C 2.219 178.213 176.000 -0.011 0.000 0.978 47 Q CA 0.947 56.729 55.803 -0.035 0.000 0.844 47 Q CB -0.010 28.668 28.738 -0.099 0.000 0.898 47 Q HN 0.165 nan 8.270 nan 0.000 0.426 48 R N 1.154 121.617 120.500 -0.060 0.000 2.127 48 R HA -0.163 4.176 4.340 -0.000 0.000 0.238 48 R C 1.161 177.561 176.300 0.166 0.000 1.134 48 R CA 1.433 57.529 56.100 -0.008 0.000 0.975 48 R CB 0.101 30.370 30.300 -0.051 0.000 0.865 48 R HN 0.248 nan 8.270 nan 0.000 0.447 49 E N -0.821 119.429 120.200 0.083 0.000 2.502 49 E HA 0.034 4.383 4.350 -0.000 0.000 0.194 49 E C -0.330 176.299 176.600 0.048 0.000 1.062 49 E CA 0.301 56.737 56.400 0.059 0.000 0.867 49 E CB 0.726 30.440 29.700 0.024 0.000 0.888 49 E HN 0.339 nan 8.360 nan 0.000 0.510 50 A N 2.516 125.391 122.820 0.091 0.000 3.248 50 A HA 0.264 4.583 4.320 -0.000 0.000 0.315 50 A C -2.446 175.137 177.584 -0.000 0.000 0.974 50 A CA -1.221 50.835 52.037 0.032 0.000 0.939 50 A CB -0.013 19.004 19.000 0.029 0.000 1.061 50 A HN -0.036 nan 8.150 nan 0.000 0.481 51 P HA 0.102 nan 4.420 nan 0.000 0.272 51 P C 0.826 177.903 177.300 -0.371 0.000 1.230 51 P CA -0.359 62.386 63.100 -0.591 0.000 0.788 51 P CB 1.147 32.350 31.700 -0.829 0.000 0.949 52 L N 2.133 123.114 121.223 -0.404 0.000 2.095 52 L HA 0.048 4.387 4.340 -0.000 0.000 0.204 52 L C 0.327 177.022 176.870 -0.292 0.000 1.080 52 L CA 1.713 56.400 54.840 -0.254 0.000 0.759 52 L CB -0.775 41.183 42.059 -0.170 0.000 0.914 52 L HN 0.394 nan 8.230 nan 0.000 0.439 53 N N -0.254 118.179 118.700 -0.446 0.000 2.314 53 N HA 0.419 5.159 4.740 -0.000 0.000 0.304 53 N C -1.262 173.834 175.510 -0.689 0.000 1.073 53 N CA -0.591 52.151 53.050 -0.513 0.000 0.822 53 N CB 1.010 39.298 38.487 -0.331 0.000 1.280 53 N HN 0.017 nan 8.380 nan 0.000 0.489 54 N N 1.621 119.804 118.700 -0.862 0.000 2.542 54 N HA 0.376 5.116 4.740 -0.000 0.000 0.288 54 N C -2.034 173.062 175.510 -0.691 0.000 1.115 54 N CA -0.386 52.295 53.050 -0.615 0.000 0.924 54 N CB 0.596 38.886 38.487 -0.330 0.000 1.526 54 N HN 0.323 nan 8.380 nan 0.000 0.515 55 F N 0.191 120.243 119.950 0.171 0.000 2.618 55 F HA 0.618 5.145 4.527 -0.001 0.000 0.332 55 F C 0.830 176.760 175.800 0.218 0.000 1.061 55 F CA -0.955 57.179 58.000 0.223 0.000 0.974 55 F CB 1.802 41.003 39.000 0.335 0.000 1.310 55 F HN 0.281 nan 8.300 nan 0.000 0.491 56 S N 0.207 116.141 115.700 0.390 0.000 2.519 56 S HA 0.525 4.995 4.470 -0.000 0.000 0.309 56 S C -0.011 174.721 174.600 0.220 0.000 1.100 56 S CA -0.549 57.807 58.200 0.261 0.000 1.059 56 S CB 1.334 64.648 63.200 0.190 0.000 1.008 56 S HN 0.734 nan 8.310 nan 0.000 0.478 57 V N 2.873 122.887 119.914 0.166 0.000 3.596 57 V HA 0.587 4.706 4.120 -0.000 0.000 0.289 57 V C 0.957 177.084 176.094 0.055 0.000 1.336 57 V CA 0.168 62.521 62.300 0.088 0.000 1.137 57 V CB -1.014 30.816 31.823 0.012 0.000 0.966 57 V HN 0.964 nan 8.190 nan 0.000 0.428 58 A N 0.824 123.685 122.820 0.069 0.000 2.567 58 A HA 0.235 4.555 4.320 -0.000 0.000 0.240 58 A C 1.079 178.684 177.584 0.035 0.000 1.053 58 A CA 0.939 53.005 52.037 0.047 0.000 0.755 58 A CB -0.403 18.630 19.000 0.054 0.000 0.978 58 A HN 0.831 nan 8.150 nan 0.000 0.507 59 Q N -0.784 119.028 119.800 0.019 0.000 2.468 59 Q HA -0.264 4.076 4.340 -0.000 0.000 0.256 59 Q C 0.550 176.556 176.000 0.010 0.000 0.984 59 Q CA 0.732 56.542 55.803 0.012 0.000 1.110 59 Q CB -2.818 25.928 28.738 0.012 0.000 1.527 59 Q HN 1.250 nan 8.270 nan 0.000 0.535 60 C N -1.054 118.251 119.300 0.009 0.000 2.649 60 C HA 0.465 4.925 4.460 -0.000 0.000 0.377 60 C C 0.693 175.681 174.990 -0.003 0.000 1.321 60 C CA -0.556 58.465 59.018 0.005 0.000 2.368 60 C CB 0.773 28.512 27.740 -0.002 0.000 2.597 60 C HN 0.379 nan 8.230 nan 0.000 0.678 61 Q N 0.841 120.641 119.800 0.001 0.000 2.306 61 Q HA 0.783 5.123 4.340 -0.000 0.000 0.265 61 Q C -0.725 175.281 176.000 0.011 0.000 1.022 61 Q CA -0.424 55.380 55.803 0.002 0.000 0.853 61 Q CB 1.920 30.661 28.738 0.006 0.000 1.327 61 Q HN 0.732 nan 8.270 nan 0.000 0.449 65 T N -1.588 113.044 114.554 0.130 0.000 2.887 65 T HA 0.481 4.831 4.350 -0.000 0.000 0.292 65 T C -0.071 174.698 174.700 0.115 0.000 1.087 65 T CA -0.800 61.363 62.100 0.105 0.000 1.009 65 T CB 2.014 70.942 68.868 0.099 0.000 1.203 65 T HN 0.411 nan 8.240 nan 0.000 0.518 66 E N -0.020 120.236 120.200 0.094 0.000 2.630 66 E HA 0.248 4.598 4.350 -0.000 0.000 0.218 66 E C -0.124 176.531 176.600 0.091 0.000 0.977 66 E CA -0.256 56.200 56.400 0.092 0.000 1.038 66 E CB 0.648 30.388 29.700 0.067 0.000 1.051 66 E HN 0.386 nan 8.360 nan 0.000 0.487 67 R N 1.084 121.641 120.500 0.095 0.000 2.628 67 R HA 0.318 4.658 4.340 -0.000 0.000 0.288 67 R C -1.929 174.443 176.300 0.120 0.000 0.980 67 R CA -1.653 54.500 56.100 0.089 0.000 0.891 67 R CB 1.544 31.876 30.300 0.054 0.000 1.188 67 R HN -0.167 nan 8.270 nan 0.000 0.450 68 P HA 0.077 nan 4.420 nan 0.000 0.236 68 P C -0.268 177.109 177.300 0.127 0.000 1.177 68 P CA 0.491 63.666 63.100 0.126 0.000 0.773 68 P CB 0.911 32.692 31.700 0.136 0.000 0.878 69 R N 0.024 120.615 120.500 0.151 0.000 2.686 69 R HA 0.485 4.825 4.340 -0.000 0.000 0.286 69 R C -2.754 173.615 176.300 0.116 0.000 0.969 69 R CA -2.549 53.581 56.100 0.050 0.000 0.898 69 R CB 1.429 31.595 30.300 -0.225 0.000 1.183 69 R HN -0.109 nan 8.270 nan 0.000 0.456 70 P HA -0.055 nan 4.420 nan 0.000 0.267 70 P C -0.592 176.825 177.300 0.195 0.000 1.201 70 P CA 0.205 63.382 63.100 0.128 0.000 0.775 70 P CB 0.384 32.140 31.700 0.094 0.000 0.854 71 N N -2.215 116.560 118.700 0.124 0.000 2.776 71 N HA -0.118 4.622 4.740 -0.000 0.000 0.250 71 N C -0.618 174.945 175.510 0.089 0.000 1.112 71 N CA 1.025 54.107 53.050 0.052 0.000 0.733 71 N CB -2.149 36.284 38.487 -0.091 0.000 1.097 71 N HN 0.379 nan 8.380 nan 0.000 0.558 72 T N 1.116 115.799 114.554 0.215 0.000 2.909 72 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 72 T C 0.193 175.079 174.700 0.311 0.000 1.005 72 T CA -0.333 61.921 62.100 0.257 0.000 1.084 72 T CB 0.748 69.792 68.868 0.293 0.000 0.975 72 T HN 0.261 nan 8.240 nan 0.000 0.509 73 F N 0.341 120.392 119.950 0.168 0.000 2.588 73 F HA 0.826 5.351 4.527 -0.002 0.000 0.310 73 F C -1.426 174.486 175.800 0.187 0.000 1.082 73 F CA -1.654 56.425 58.000 0.131 0.000 0.929 73 F CB 0.936 39.980 39.000 0.073 0.000 1.254 73 F HN 0.325 nan 8.300 nan 0.000 0.455 74 I N 3.672 124.406 120.570 0.273 0.000 2.433 74 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 74 I C -0.756 175.480 176.117 0.199 0.000 1.001 74 I CA -0.791 60.603 61.300 0.158 0.000 1.119 74 I CB 2.030 40.068 38.000 0.064 0.000 1.289 74 I HN 0.547 nan 8.210 nan 0.000 0.438 75 I N 5.709 126.389 120.570 0.183 0.000 2.359 75 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 75 I C 0.079 176.209 176.117 0.022 0.000 0.987 75 I CA -0.587 60.774 61.300 0.102 0.000 1.225 75 I CB 1.396 39.451 38.000 0.092 0.000 1.366 75 I HN 0.535 nan 8.210 nan 0.000 0.466 76 R N 6.647 127.154 120.500 0.013 0.000 2.310 76 R HA 0.696 5.036 4.340 -0.000 0.000 0.324 76 R C -1.196 175.106 176.300 0.004 0.000 0.955 76 R CA -0.272 55.826 56.100 -0.004 0.000 0.830 76 R CB 1.147 31.447 30.300 -0.001 0.000 1.154 76 R HN 0.982 nan 8.270 nan 0.000 0.458 77 C N 2.218 121.522 119.300 0.008 0.000 3.291 77 C HA 0.584 5.044 4.460 -0.000 0.000 0.316 77 C C -1.048 173.976 174.990 0.057 0.000 1.391 77 C CA -1.399 57.642 59.018 0.039 0.000 1.394 77 C CB 0.696 28.475 27.740 0.065 0.000 1.744 77 C HN 0.741 nan 8.230 nan 0.000 0.461 78 L N 1.580 122.849 121.223 0.077 0.000 2.264 78 L HA 0.596 4.936 4.340 -0.000 0.000 0.289 78 L C -0.069 176.888 176.870 0.145 0.000 1.044 78 L CA 0.371 55.259 54.840 0.080 0.000 0.807 78 L CB 0.970 43.057 42.059 0.047 0.000 1.192 78 L HN 0.877 nan 8.230 nan 0.000 0.425 79 Q N 5.843 125.744 119.800 0.168 0.000 2.466 79 Q HA 0.226 4.566 4.340 -0.000 0.000 0.242 79 Q C 0.136 176.313 176.000 0.295 0.000 1.046 79 Q CA 0.152 56.100 55.803 0.243 0.000 0.841 79 Q CB 0.208 29.101 28.738 0.258 0.000 1.193 79 Q HN 0.776 nan 8.270 nan 0.000 0.508 80 W N 2.140 123.484 121.300 0.072 0.000 1.843 80 W HA -0.433 4.226 4.660 -0.000 0.000 0.294 80 W C 0.014 176.560 176.519 0.045 0.000 1.865 80 W CA 2.703 60.079 57.345 0.051 0.000 2.170 80 W CB -1.502 27.984 29.460 0.044 0.000 0.948 80 W HN 0.600 nan 8.180 nan 0.000 0.448 81 T N -1.187 113.154 114.554 -0.355 0.000 3.111 81 T HA 0.358 4.708 4.350 -0.000 0.000 0.284 81 T C -0.038 174.582 174.700 -0.133 0.000 0.983 81 T CA 0.648 62.505 62.100 -0.405 0.000 0.900 81 T CB 0.535 69.040 68.868 -0.605 0.000 1.132 81 T HN 0.160 nan 8.240 nan 0.000 0.531 82 T N 2.364 116.911 114.554 -0.011 0.000 2.792 82 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 82 T C -0.208 174.516 174.700 0.039 0.000 0.990 82 T CA -0.459 61.657 62.100 0.027 0.000 0.960 82 T CB 1.910 70.824 68.868 0.076 0.000 0.939 82 T HN 0.092 nan 8.240 nan 0.000 0.439 83 V N 5.769 125.693 119.914 0.017 0.000 2.508 83 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 83 V C 0.443 176.549 176.094 0.019 0.000 1.041 83 V CA -0.340 61.971 62.300 0.017 0.000 1.016 83 V CB -0.061 31.763 31.823 0.001 0.000 0.984 83 V HN 0.766 nan 8.190 nan 0.000 0.478 84 I N 1.733 122.315 120.570 0.020 0.000 2.957 84 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 84 I C -0.562 175.529 176.117 -0.043 0.000 1.063 84 I CA -0.891 60.408 61.300 -0.002 0.000 1.033 84 I CB 2.535 40.551 38.000 0.027 0.000 1.230 84 I HN 0.465 nan 8.210 nan 0.000 0.447 85 E N 2.785 122.939 120.200 -0.077 0.000 2.266 85 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 85 E C -1.304 175.189 176.600 -0.177 0.000 0.879 85 E CA -1.094 55.243 56.400 -0.104 0.000 0.762 85 E CB 2.315 31.965 29.700 -0.084 0.000 1.199 85 E HN 0.388 nan 8.360 nan 0.000 0.422 86 R N 1.092 121.464 120.500 -0.214 0.000 2.686 86 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 86 R C -0.970 175.068 176.300 -0.436 0.000 0.978 86 R CA -0.700 55.171 56.100 -0.382 0.000 0.897 86 R CB 2.196 32.180 30.300 -0.527 0.000 1.192 86 R HN 0.445 nan 8.270 nan 0.000 0.457 87 T N 3.328 117.491 114.554 -0.652 0.000 2.797 87 T HA 0.675 5.025 4.350 -0.000 0.000 0.279 87 T C -0.681 173.586 174.700 -0.722 0.000 0.991 87 T CA -0.242 61.561 62.100 -0.495 0.000 0.979 87 T CB 0.530 69.213 68.868 -0.307 0.000 0.943 87 T HN 0.233 nan 8.240 nan 0.000 0.444 88 F N 1.307 121.076 119.950 -0.302 0.000 2.603 88 F HA 0.551 5.077 4.527 -0.001 0.000 0.317 88 F C 0.232 175.876 175.800 -0.259 0.000 1.066 88 F CA -1.062 56.688 58.000 -0.418 0.000 0.941 88 F CB 1.773 39.979 39.000 -1.325 0.000 1.291 88 F HN 0.482 nan 8.300 nan 0.000 0.472 89 H N 1.014 120.041 119.070 -0.072 0.000 2.865 89 H HA 0.709 5.265 4.556 -0.001 0.000 0.362 89 H C -1.804 173.532 175.328 0.013 0.000 1.114 89 H CA -0.629 55.312 56.048 -0.179 0.000 1.208 89 H CB 2.096 31.382 29.762 -0.794 0.000 1.727 89 H HN 0.613 nan 8.280 nan 0.000 0.534 90 V N 1.652 121.270 119.914 -0.493 0.000 3.158 90 V HA 0.449 4.568 4.120 -0.000 0.000 0.311 90 V C 0.430 176.237 176.094 -0.478 0.000 1.181 90 V CA -0.794 61.370 62.300 -0.227 0.000 1.054 90 V CB 2.240 34.139 31.823 0.126 0.000 1.085 90 V HN 0.718 nan 8.190 nan 0.000 0.446 91 E N 0.896 121.028 120.200 -0.113 0.000 2.474 91 E HA 0.176 4.525 4.350 -0.000 0.000 0.194 91 E C 0.682 177.270 176.600 -0.021 0.000 1.041 91 E CA 1.038 57.418 56.400 -0.032 0.000 0.874 91 E CB 0.454 30.193 29.700 0.065 0.000 0.914 91 E HN 1.019 nan 8.360 nan 0.000 0.498 92 T N -2.791 111.748 114.554 -0.025 0.000 2.900 92 T HA 0.324 4.674 4.350 -0.000 0.000 0.303 92 T C -2.445 172.254 174.700 -0.003 0.000 1.142 92 T CA -1.838 60.261 62.100 -0.002 0.000 1.007 92 T CB 2.727 71.603 68.868 0.012 0.000 1.156 92 T HN -0.341 nan 8.240 nan 0.000 0.490 93 P HA -0.022 nan 4.420 nan 0.000 0.220 93 P C 0.914 178.212 177.300 -0.002 0.000 1.148 93 P CA 1.073 64.177 63.100 0.007 0.000 0.803 93 P CB 0.206 31.912 31.700 0.010 0.000 0.782 94 E N 0.486 120.683 120.200 -0.004 0.000 2.110 94 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 94 E C 2.077 178.664 176.600 -0.022 0.000 0.988 94 E CA 1.183 57.573 56.400 -0.016 0.000 0.804 94 E CB -0.673 29.018 29.700 -0.015 0.000 0.745 94 E HN 0.433 nan 8.360 nan 0.000 0.458 95 E N 0.199 120.401 120.200 0.003 0.000 2.072 95 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 95 E C 2.165 178.810 176.600 0.075 0.000 0.985 95 E CA 0.717 57.138 56.400 0.035 0.000 0.801 95 E CB -0.064 29.692 29.700 0.092 0.000 0.750 95 E HN 0.080 nan 8.360 nan 0.000 0.452 96 R N 1.113 121.647 120.500 0.057 0.000 2.091 96 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 96 R C 2.118 178.344 176.300 -0.124 0.000 1.136 96 R CA 1.718 57.815 56.100 -0.004 0.000 0.959 96 R CB -0.013 30.309 30.300 0.038 0.000 0.856 96 R HN -0.018 nan 8.270 nan 0.000 0.437 97 E N 0.580 120.732 120.200 -0.080 0.000 2.110 97 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 97 E C 1.618 178.142 176.600 -0.128 0.000 0.988 97 E CA 1.649 57.988 56.400 -0.101 0.000 0.804 97 E CB 0.077 29.737 29.700 -0.068 0.000 0.745 97 E HN 0.434 nan 8.360 nan 0.000 0.458 98 E N -1.040 119.082 120.200 -0.131 0.000 2.077 98 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 98 E C 1.886 178.331 176.600 -0.258 0.000 0.989 98 E CA 1.194 57.473 56.400 -0.202 0.000 0.800 98 E CB -0.283 29.266 29.700 -0.251 0.000 0.746 98 E HN 0.418 nan 8.360 nan 0.000 0.452 99 W N 0.809 121.942 121.300 -0.279 0.000 2.379 99 W HA -0.168 4.490 4.660 -0.003 0.000 0.307 99 W C 2.938 179.162 176.519 -0.493 0.000 1.200 99 W CA 1.749 58.862 57.345 -0.386 0.000 1.297 99 W CB -0.392 28.753 29.460 -0.526 0.000 1.140 99 W HN 0.146 nan 8.180 nan 0.000 0.507 100 T N -3.639 110.719 114.554 -0.326 0.000 2.821 100 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 100 T C 1.532 176.125 174.700 -0.178 0.000 1.046 100 T CA 1.822 63.736 62.100 -0.310 0.000 1.139 100 T CB -1.000 67.689 68.868 -0.298 0.000 0.871 100 T HN -0.043 nan 8.240 nan 0.000 0.454 101 T N 2.027 116.490 114.554 -0.152 0.000 2.777 101 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 101 T C 2.488 177.120 174.700 -0.113 0.000 1.040 101 T CA 1.167 63.197 62.100 -0.117 0.000 1.141 101 T CB -0.777 68.027 68.868 -0.106 0.000 0.868 101 T HN 0.592 nan 8.240 nan 0.000 0.444 102 A N 1.160 123.900 122.820 -0.134 0.000 1.902 102 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 102 A C 2.258 179.788 177.584 -0.091 0.000 1.181 102 A CA 1.269 53.233 52.037 -0.120 0.000 0.623 102 A CB -0.781 18.116 19.000 -0.173 0.000 0.818 102 A HN 0.525 nan 8.150 nan 0.000 0.443 103 I N -0.976 119.528 120.570 -0.110 0.000 2.226 103 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 103 I C 2.748 178.805 176.117 -0.100 0.000 1.100 103 I CA 1.754 62.969 61.300 -0.142 0.000 1.374 103 I CB -0.271 37.575 38.000 -0.258 0.000 1.057 103 I HN 0.375 nan 8.210 nan 0.000 0.413 104 Q N 0.697 120.440 119.800 -0.094 0.000 2.124 104 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 104 Q C 2.114 178.084 176.000 -0.050 0.000 0.977 104 Q CA 2.253 58.016 55.803 -0.066 0.000 0.850 104 Q CB -0.390 28.310 28.738 -0.064 0.000 0.901 104 Q HN 0.391 nan 8.270 nan 0.000 0.429 105 T N -0.459 114.063 114.554 -0.054 0.000 2.746 105 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 105 T C 1.749 176.433 174.700 -0.028 0.000 1.039 105 T CA 1.429 63.505 62.100 -0.041 0.000 1.142 105 T CB -0.358 68.482 68.868 -0.047 0.000 0.866 105 T HN 0.104 nan 8.240 nan 0.000 0.444 106 V N 1.656 121.554 119.914 -0.027 0.000 2.343 106 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 106 V C 2.874 178.966 176.094 -0.002 0.000 1.051 106 V CA 1.688 63.983 62.300 -0.007 0.000 1.036 106 V CB -1.187 30.638 31.823 0.004 0.000 0.654 106 V HN 0.530 nan 8.190 nan 0.000 0.451 107 A N -0.091 122.722 122.820 -0.012 0.000 1.902 107 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 107 A C 1.973 179.555 177.584 -0.003 0.000 1.181 107 A CA 2.074 54.108 52.037 -0.004 0.000 0.623 107 A CB -0.634 18.358 19.000 -0.014 0.000 0.818 107 A HN 0.539 nan 8.150 nan 0.000 0.443 108 D N -0.306 120.088 120.400 -0.011 0.000 2.144 108 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 108 D C 2.072 178.370 176.300 -0.004 0.000 0.984 108 D CA 1.413 55.408 54.000 -0.009 0.000 0.834 108 D CB -0.710 40.081 40.800 -0.015 0.000 0.955 108 D HN 0.432 nan 8.370 nan 0.000 0.465 109 G N 0.688 109.486 108.800 -0.002 0.000 2.418 109 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 109 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 109 G C 1.759 176.664 174.900 0.008 0.000 1.158 109 G CA 0.312 45.413 45.100 0.002 0.000 0.771 109 G HN 0.259 nan 8.290 nan 0.000 0.545 110 L N -0.054 121.176 121.223 0.013 0.000 2.083 110 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 110 L C 2.756 179.634 176.870 0.015 0.000 1.083 110 L CA 1.299 56.150 54.840 0.019 0.000 0.752 110 L CB -0.252 41.823 42.059 0.026 0.000 0.899 110 L HN 0.145 nan 8.230 nan 0.000 0.433 111 K N 0.916 121.321 120.400 0.010 0.000 2.057 111 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 111 K C 2.048 178.652 176.600 0.006 0.000 1.050 111 K CA 1.457 57.748 56.287 0.007 0.000 0.935 111 K CB -0.105 32.397 32.500 0.003 0.000 0.715 111 K HN -0.093 nan 8.250 nan 0.000 0.439 112 K N 0.872 121.275 120.400 0.004 0.000 2.097 112 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 112 K C 2.003 178.606 176.600 0.006 0.000 1.049 112 K CA 1.599 57.888 56.287 0.003 0.000 0.933 112 K CB -0.165 32.336 32.500 0.001 0.000 0.717 112 K HN 0.307 nan 8.250 nan 0.000 0.442 113 Q N 0.076 119.882 119.800 0.009 0.000 2.096 113 Q HA -0.214 4.125 4.340 -0.000 0.000 0.204 113 Q C 2.061 178.068 176.000 0.012 0.000 0.982 113 Q CA 1.871 57.680 55.803 0.011 0.000 0.850 113 Q CB -0.135 28.612 28.738 0.015 0.000 0.901 113 Q HN 0.496 nan 8.270 nan 0.000 0.422 114 E N 0.869 121.076 120.200 0.012 0.000 2.031 114 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 114 E C 1.738 178.343 176.600 0.009 0.000 0.994 114 E CA 1.291 57.698 56.400 0.012 0.000 0.800 114 E CB 0.121 29.829 29.700 0.012 0.000 0.752 114 E HN 0.335 nan 8.360 nan 0.000 0.447 115 E N 0.710 120.914 120.200 0.007 0.000 2.130 115 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 115 E C 0.717 177.319 176.600 0.005 0.000 0.998 115 E CA 0.919 57.322 56.400 0.005 0.000 0.806 115 E CB -0.039 29.663 29.700 0.003 0.000 0.738 115 E HN 0.310 nan 8.360 nan 0.000 0.459 116 E N 0.000 120.203 120.200 0.006 0.000 2.725 116 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 116 E CA 0.000 56.404 56.400 0.006 0.000 0.976 116 E CB 0.000 29.704 29.700 0.006 0.000 0.812 116 E HN 0.000 nan 8.360 nan 0.000 0.440