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 1syr_1_J DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.122 176.094 0.046 0.000 1.182 10 V CA 0.000 62.300 62.300 0.000 0.000 1.235 10 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 11 K N 6.158 126.592 120.400 0.056 0.000 2.491 11 K HA 0.265 4.585 4.320 -0.000 0.000 0.279 11 K C -0.509 176.143 176.600 0.085 0.000 1.026 11 K CA 0.579 56.901 56.287 0.059 0.000 1.070 11 K CB 0.163 32.692 32.500 0.048 0.000 0.887 11 K HN 0.659 nan 8.250 nan 0.000 0.481 12 I N 5.859 126.479 120.570 0.082 0.000 2.304 12 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 12 I C -0.435 175.748 176.117 0.110 0.000 1.018 12 I CA -0.958 60.415 61.300 0.122 0.000 1.260 12 I CB 1.378 39.461 38.000 0.138 0.000 1.390 12 I HN 0.300 nan 8.210 nan 0.000 0.475 13 V N 5.567 125.554 119.914 0.122 0.000 2.614 13 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 13 V C 1.049 177.201 176.094 0.097 0.000 1.049 13 V CA 0.058 62.425 62.300 0.111 0.000 1.038 13 V CB 1.195 33.114 31.823 0.160 0.000 0.980 13 V HN 0.926 nan 8.190 nan 0.000 0.481 14 T N -1.377 113.222 114.554 0.076 0.000 3.058 14 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 14 T C 0.259 174.984 174.700 0.041 0.000 0.974 14 T CA 0.308 62.439 62.100 0.053 0.000 0.893 14 T CB 0.122 69.018 68.868 0.048 0.000 1.138 14 T HN 0.808 nan 8.240 nan 0.000 0.529 15 S N -0.372 115.361 115.700 0.056 0.000 2.565 15 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 15 S C 0.472 175.117 174.600 0.076 0.000 1.153 15 S CA -0.837 57.391 58.200 0.047 0.000 0.835 15 S CB 2.224 65.449 63.200 0.041 0.000 1.122 15 S HN 0.032 nan 8.310 nan 0.000 0.462 16 Q N 0.756 120.589 119.800 0.054 0.000 2.046 16 Q HA -0.034 4.305 4.340 -0.000 0.000 0.200 16 Q C 2.262 178.341 176.000 0.132 0.000 0.975 16 Q CA 1.832 57.685 55.803 0.083 0.000 0.836 16 Q CB -0.684 28.077 28.738 0.038 0.000 0.896 16 Q HN 0.939 nan 8.270 nan 0.000 0.428 17 A N 1.019 123.887 122.820 0.080 0.000 1.903 17 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 17 A C 1.931 179.555 177.584 0.067 0.000 1.191 17 A CA 1.911 53.986 52.037 0.064 0.000 0.638 17 A CB -0.792 18.232 19.000 0.041 0.000 0.823 17 A HN 0.531 nan 8.150 nan 0.000 0.451 18 E N -1.616 118.630 120.200 0.076 0.000 2.051 18 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 18 E C 1.824 178.467 176.600 0.070 0.000 0.991 18 E CA 1.297 57.735 56.400 0.063 0.000 0.799 18 E CB -0.244 29.497 29.700 0.068 0.000 0.748 18 E HN 0.665 nan 8.360 nan 0.000 0.449 19 F N 2.439 122.368 119.950 -0.034 0.000 2.069 19 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 19 F C 1.911 177.660 175.800 -0.085 0.000 1.113 19 F CA 1.924 59.886 58.000 -0.063 0.000 1.214 19 F CB -0.197 38.780 39.000 -0.039 0.000 0.978 19 F HN -0.035 nan 8.300 nan 0.000 0.474 20 D N -0.421 120.042 120.400 0.104 0.000 2.104 20 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 20 D C 2.515 178.756 176.300 -0.099 0.000 0.994 20 D CA 1.634 55.631 54.000 -0.004 0.000 0.830 20 D CB -0.775 40.073 40.800 0.080 0.000 0.959 20 D HN 0.274 nan 8.370 nan 0.000 0.452 21 S N -0.063 115.602 115.700 -0.059 0.000 2.370 21 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 21 S C 2.134 176.669 174.600 -0.109 0.000 1.033 21 S CA 0.588 58.751 58.200 -0.063 0.000 1.011 21 S CB -0.172 63.009 63.200 -0.031 0.000 0.852 21 S HN 0.191 nan 8.310 nan 0.000 0.457 22 I N 0.373 120.845 120.570 -0.163 0.000 2.286 22 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 22 I C 1.888 177.854 176.117 -0.251 0.000 1.104 22 I CA 0.944 62.130 61.300 -0.190 0.000 1.397 22 I CB -0.210 37.666 38.000 -0.206 0.000 1.072 22 I HN 0.248 nan 8.210 nan 0.000 0.417 23 I N -0.080 120.254 120.570 -0.392 0.000 2.252 23 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 23 I C 2.565 178.562 176.117 -0.200 0.000 1.102 23 I CA 1.330 62.389 61.300 -0.402 0.000 1.385 23 I CB -0.277 37.322 38.000 -0.669 0.000 1.064 23 I HN 0.080 nan 8.210 nan 0.000 0.414 24 S N -0.074 115.535 115.700 -0.151 0.000 2.356 24 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 24 S C 1.935 176.499 174.600 -0.061 0.000 1.032 24 S CA 1.201 59.355 58.200 -0.077 0.000 1.005 24 S CB -0.290 62.878 63.200 -0.053 0.000 0.867 24 S HN 0.480 nan 8.310 nan 0.000 0.449 25 Q N 0.679 120.438 119.800 -0.068 0.000 2.163 25 Q HA 0.126 4.466 4.340 -0.000 0.000 0.198 25 Q C -0.007 175.967 176.000 -0.045 0.000 0.954 25 Q CA 0.431 56.206 55.803 -0.047 0.000 0.851 25 Q CB -0.089 28.624 28.738 -0.042 0.000 0.928 25 Q HN 0.439 nan 8.270 nan 0.000 0.459 26 N N 1.946 120.609 118.700 -0.062 0.000 2.472 26 N HA -0.011 4.729 4.740 -0.000 0.000 0.277 26 N C 0.831 176.313 175.510 -0.046 0.000 1.081 26 N CA 0.097 53.117 53.050 -0.050 0.000 0.973 26 N CB 1.160 39.613 38.487 -0.056 0.000 1.105 26 N HN 0.272 nan 8.380 nan 0.000 0.470 27 E N 1.145 121.330 120.200 -0.025 0.000 2.118 27 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 27 E C 0.031 176.617 176.600 -0.023 0.000 0.992 27 E CA 0.894 57.284 56.400 -0.016 0.000 0.804 27 E CB 0.161 29.860 29.700 -0.002 0.000 0.741 27 E HN 0.240 nan 8.360 nan 0.000 0.458 28 L N 1.360 122.566 121.223 -0.028 0.000 2.372 28 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 28 L C -1.342 175.489 176.870 -0.065 0.000 0.989 28 L CA -0.760 54.054 54.840 -0.043 0.000 0.841 28 L CB 2.278 44.326 42.059 -0.019 0.000 1.225 28 L HN -0.135 nan 8.230 nan 0.000 0.414 29 V N 5.820 125.689 119.914 -0.074 0.000 2.577 29 V HA 0.501 4.621 4.120 -0.000 0.000 0.303 29 V C -0.411 175.653 176.094 -0.050 0.000 1.042 29 V CA -0.628 61.617 62.300 -0.093 0.000 0.872 29 V CB 2.102 33.828 31.823 -0.161 0.000 0.998 29 V HN 0.634 nan 8.190 nan 0.000 0.423 30 I N 5.295 125.768 120.570 -0.162 0.000 2.412 30 I HA 0.766 4.936 4.170 -0.000 0.000 0.296 30 I C -0.832 175.326 176.117 0.067 0.000 0.987 30 I CA -0.557 60.695 61.300 -0.081 0.000 1.180 30 I CB 1.717 39.521 38.000 -0.325 0.000 1.340 30 I HN 0.507 nan 8.210 nan 0.000 0.455 31 V N 6.918 126.939 119.914 0.179 0.000 2.588 31 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 31 V C -1.199 174.861 176.094 -0.056 0.000 1.042 31 V CA -0.440 61.886 62.300 0.044 0.000 0.877 31 V CB 1.809 33.553 31.823 -0.133 0.000 0.996 31 V HN 0.817 nan 8.190 nan 0.000 0.425 32 D N 5.862 126.135 120.400 -0.212 0.000 2.347 32 D HA 0.315 4.955 4.640 -0.000 0.000 0.235 32 D C -0.846 175.223 176.300 -0.384 0.000 1.149 32 D CA -0.091 53.587 54.000 -0.535 0.000 0.850 32 D CB 0.534 40.816 40.800 -0.864 0.000 1.061 32 D HN 0.395 nan 8.370 nan 0.000 0.487 33 F N 5.422 125.221 119.950 -0.252 0.000 2.375 33 F HA 0.297 4.824 4.527 -0.000 0.000 0.362 33 F C 0.169 175.860 175.800 -0.181 0.000 1.129 33 F CA -0.827 57.090 58.000 -0.138 0.000 1.154 33 F CB 0.141 39.059 39.000 -0.137 0.000 1.205 33 F HN 0.229 nan 8.300 nan 0.000 0.513 34 F N 1.591 121.438 119.950 -0.173 0.000 2.661 34 F HA 0.994 5.521 4.527 -0.000 0.000 0.347 34 F C -0.954 174.651 175.800 -0.325 0.000 1.086 34 F CA -1.759 56.079 58.000 -0.270 0.000 1.016 34 F CB 1.192 40.043 39.000 -0.249 0.000 1.368 34 F HN 0.399 nan 8.300 nan 0.000 0.505 35 A N 0.401 122.885 122.820 -0.559 0.000 2.605 35 A HA 0.500 4.820 4.320 -0.000 0.000 0.294 35 A C -0.129 177.154 177.584 -0.502 0.000 1.062 35 A CA -0.636 50.880 52.037 -0.868 0.000 0.682 35 A CB 1.217 19.230 19.000 -1.645 0.000 1.278 35 A HN 0.754 nan 8.150 nan 0.000 0.410 36 E N 1.097 121.113 120.200 -0.308 0.000 2.358 36 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 36 E C 1.092 177.687 176.600 -0.009 0.000 1.010 36 E CA 1.065 57.437 56.400 -0.046 0.000 0.856 36 E CB 0.031 29.767 29.700 0.059 0.000 0.795 36 E HN 0.890 nan 8.360 nan 0.000 0.504 37 W N 0.164 121.481 121.300 0.028 0.000 3.047 37 W HA 0.194 4.854 4.660 -0.000 0.000 0.250 37 W C 0.603 177.138 176.519 0.026 0.000 1.314 37 W CA -0.536 56.820 57.345 0.019 0.000 1.540 37 W CB -0.714 28.745 29.460 -0.001 0.000 1.127 37 W HN -0.075 nan 8.180 nan 0.000 0.679 38 C N 3.117 122.294 119.300 -0.205 0.000 2.251 38 C HA 0.668 5.128 4.460 -0.000 0.000 0.323 38 C C 1.956 176.923 174.990 -0.038 0.000 1.241 38 C CA 0.310 59.245 59.018 -0.138 0.000 1.601 38 C CB 0.271 27.695 27.740 -0.526 0.000 2.251 38 C HN 0.414 nan 8.230 nan 0.000 0.488 39 G N 6.135 114.962 108.800 0.046 0.000 2.414 39 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.215 39 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.215 39 G C -0.551 174.368 174.900 0.032 0.000 1.188 39 G CA 1.001 46.127 45.100 0.044 0.000 0.783 39 G HN 0.631 nan 8.290 nan 0.000 0.537 40 P HA -0.144 nan 4.420 nan 0.000 0.217 40 P C 1.970 179.294 177.300 0.040 0.000 1.158 40 P CA 1.492 64.617 63.100 0.040 0.000 0.887 40 P CB -0.281 31.445 31.700 0.043 0.000 0.792 41 C N -0.527 118.776 119.300 0.004 0.000 2.413 41 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 41 C C 2.492 177.492 174.990 0.018 0.000 1.248 41 C CA 0.920 59.938 59.018 -0.001 0.000 1.742 41 C CB -1.548 26.166 27.740 -0.044 0.000 2.017 41 C HN 0.309 nan 8.230 nan 0.000 0.481 42 K N 0.345 120.755 120.400 0.017 0.000 2.097 42 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 42 K C 2.353 178.974 176.600 0.036 0.000 1.050 42 K CA 1.052 57.349 56.287 0.018 0.000 0.938 42 K CB -0.210 32.305 32.500 0.025 0.000 0.718 42 K HN 0.497 nan 8.250 nan 0.000 0.442 43 R N 0.479 121.007 120.500 0.048 0.000 2.081 43 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 43 R C 2.296 178.648 176.300 0.088 0.000 1.131 43 R CA 1.146 57.280 56.100 0.058 0.000 0.960 43 R CB -0.257 30.071 30.300 0.048 0.000 0.856 43 R HN 0.172 nan 8.270 nan 0.000 0.436 44 I N 0.565 121.205 120.570 0.116 0.000 3.059 44 I HA -0.071 4.099 4.170 -0.000 0.000 0.270 44 I C 2.087 178.356 176.117 0.253 0.000 1.238 44 I CA 0.456 61.872 61.300 0.193 0.000 1.478 44 I CB 0.027 38.178 38.000 0.252 0.000 1.097 44 I HN 0.084 nan 8.210 nan 0.000 0.455 45 A N 1.856 124.771 122.820 0.158 0.000 1.884 45 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 45 A C 0.074 177.762 177.584 0.174 0.000 1.197 45 A CA 2.317 54.435 52.037 0.135 0.000 0.637 45 A CB -2.268 16.733 19.000 0.001 0.000 0.827 45 A HN 0.343 nan 8.150 nan 0.000 0.450 46 P HA -0.185 nan 4.420 nan 0.000 0.216 46 P C 1.443 178.834 177.300 0.152 0.000 1.153 46 P CA 1.341 64.508 63.100 0.111 0.000 0.858 46 P CB -0.160 31.600 31.700 0.100 0.000 0.789 47 F N -1.511 118.489 119.950 0.084 0.000 2.146 47 F HA -0.189 4.337 4.527 -0.000 0.000 0.298 47 F C 2.357 178.230 175.800 0.121 0.000 1.096 47 F CA 1.188 59.238 58.000 0.083 0.000 1.275 47 F CB -0.928 38.120 39.000 0.081 0.000 1.008 47 F HN -0.166 nan 8.300 nan 0.000 0.480 48 Y N 1.106 121.481 120.300 0.126 0.000 2.181 48 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 48 Y C 2.415 178.271 175.900 -0.072 0.000 1.146 48 Y CA 2.231 60.384 58.100 0.089 0.000 1.164 48 Y CB -0.650 37.968 38.460 0.264 0.000 0.982 48 Y HN 0.168 nan 8.280 nan 0.000 0.515 49 E N -0.145 120.045 120.200 -0.016 0.000 2.051 49 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 49 E C 2.129 178.554 176.600 -0.291 0.000 0.991 49 E CA 1.502 57.807 56.400 -0.159 0.000 0.799 49 E CB -0.134 29.531 29.700 -0.058 0.000 0.748 49 E HN 0.349 nan 8.360 nan 0.000 0.449 50 E N -0.390 119.659 120.200 -0.252 0.000 2.077 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 50 E C 1.961 178.320 176.600 -0.402 0.000 0.989 50 E CA 1.114 57.342 56.400 -0.286 0.000 0.800 50 E CB -0.429 29.130 29.700 -0.236 0.000 0.746 50 E HN 0.300 nan 8.360 nan 0.000 0.452 51 C N 0.178 119.169 119.300 -0.515 0.000 2.425 51 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 51 C C 2.929 177.508 174.990 -0.685 0.000 1.280 51 C CA 1.344 60.110 59.018 -0.419 0.000 1.744 51 C CB -1.339 26.207 27.740 -0.323 0.000 1.989 51 C HN 0.634 nan 8.230 nan 0.000 0.491 52 S N 0.884 115.805 115.700 -1.299 0.000 2.400 52 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 52 S C 1.639 175.786 174.600 -0.755 0.000 1.025 52 S CA 1.701 58.837 58.200 -1.772 0.000 0.993 52 S CB -0.396 61.981 63.200 -1.372 0.000 0.808 52 S HN 0.677 nan 8.310 nan 0.000 0.478 53 K N 0.442 120.540 120.400 -0.503 0.000 2.057 53 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 53 K C 2.682 179.112 176.600 -0.283 0.000 1.050 53 K CA 1.653 57.750 56.287 -0.315 0.000 0.935 53 K CB -0.493 31.856 32.500 -0.251 0.000 0.715 53 K HN 0.596 nan 8.250 nan 0.000 0.439 54 T N -1.334 113.013 114.554 -0.345 0.000 2.976 54 T HA -0.056 4.294 4.350 -0.000 0.000 0.257 54 T C 0.453 174.893 174.700 -0.433 0.000 1.051 54 T CA 0.325 62.178 62.100 -0.411 0.000 1.141 54 T CB -0.083 68.459 68.868 -0.543 0.000 0.881 54 T HN 0.060 nan 8.240 nan 0.000 0.461 55 Y N 2.591 122.816 120.300 -0.126 0.000 2.735 55 Y HA 0.351 4.901 4.550 -0.000 0.000 0.354 55 Y C 1.965 177.903 175.900 0.064 0.000 1.288 55 Y CA -0.426 57.684 58.100 0.017 0.000 1.836 55 Y CB -0.389 38.158 38.460 0.145 0.000 1.920 55 Y HN 0.152 nan 8.280 nan 0.000 0.438 56 T N 0.117 114.714 114.554 0.071 0.000 2.881 56 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 56 T C 1.990 176.750 174.700 0.101 0.000 1.068 56 T CA 1.460 63.590 62.100 0.050 0.000 1.131 56 T CB -0.011 68.850 68.868 -0.012 0.000 0.871 56 T HN 0.472 nan 8.240 nan 0.000 0.479 57 K N -0.065 120.412 120.400 0.128 0.000 2.515 57 K HA 0.113 4.432 4.320 -0.000 0.000 0.196 57 K C 0.641 177.310 176.600 0.115 0.000 1.038 57 K CA 0.392 56.745 56.287 0.110 0.000 0.967 57 K CB 0.011 32.580 32.500 0.114 0.000 0.780 57 K HN 0.413 nan 8.250 nan 0.000 0.483 58 M N 0.730 120.433 119.600 0.171 0.000 2.457 58 M HA 0.200 4.679 4.480 -0.000 0.000 0.300 58 M C -1.337 175.074 176.300 0.184 0.000 1.141 58 M CA -0.678 54.695 55.300 0.120 0.000 0.901 58 M CB 2.333 34.970 32.600 0.062 0.000 1.687 58 M HN -0.344 nan 8.290 nan 0.000 0.449 59 V N 4.322 124.273 119.914 0.061 0.000 2.432 59 V HA 0.354 4.473 4.120 -0.000 0.000 0.275 59 V C -0.993 175.135 176.094 0.057 0.000 1.043 59 V CA -0.092 62.268 62.300 0.101 0.000 0.925 59 V CB 1.158 32.992 31.823 0.018 0.000 0.985 59 V HN 0.590 nan 8.190 nan 0.000 0.466 60 F N 6.397 126.316 119.950 -0.051 0.000 2.411 60 F HA 0.667 5.194 4.527 -0.000 0.000 0.352 60 F C 0.257 176.080 175.800 0.038 0.000 1.123 60 F CA -0.734 57.237 58.000 -0.048 0.000 1.044 60 F CB 1.272 40.107 39.000 -0.275 0.000 1.135 60 F HN 0.380 nan 8.300 nan 0.000 0.461 61 I N 0.422 121.138 120.570 0.245 0.000 2.785 61 I HA 0.638 4.808 4.170 -0.000 0.000 0.302 61 I C -1.144 175.111 176.117 0.230 0.000 1.069 61 I CA -0.998 60.416 61.300 0.190 0.000 1.045 61 I CB 2.313 40.344 38.000 0.051 0.000 1.236 61 I HN 0.254 nan 8.210 nan 0.000 0.429 62 K N 3.482 123.988 120.400 0.176 0.000 2.207 62 K HA 0.746 5.066 4.320 -0.000 0.000 0.255 62 K C -1.451 175.272 176.600 0.205 0.000 0.941 62 K CA -0.938 55.438 56.287 0.148 0.000 0.825 62 K CB 2.938 35.464 32.500 0.044 0.000 1.119 62 K HN 0.506 nan 8.250 nan 0.000 0.430 63 V N 2.262 122.276 119.914 0.166 0.000 2.482 63 V HA 0.061 4.181 4.120 -0.000 0.000 0.295 63 V C -0.540 175.446 176.094 -0.181 0.000 1.026 63 V CA -0.958 61.353 62.300 0.019 0.000 0.856 63 V CB 1.751 33.461 31.823 -0.188 0.000 1.001 63 V HN 0.738 nan 8.190 nan 0.000 0.424 64 D N 3.751 123.870 120.400 -0.470 0.000 2.339 64 D HA 0.085 4.725 4.640 -0.000 0.000 0.256 64 D C 1.300 177.367 176.300 -0.388 0.000 1.214 64 D CA -0.078 53.345 54.000 -0.960 0.000 0.877 64 D CB 2.151 42.477 40.800 -0.790 0.000 1.111 64 D HN 0.469 nan 8.370 nan 0.000 0.478 65 V N 1.803 121.530 119.914 -0.310 0.000 2.490 65 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 65 V C 1.392 177.466 176.094 -0.033 0.000 1.061 65 V CA 1.377 63.628 62.300 -0.082 0.000 1.064 65 V CB -0.213 31.599 31.823 -0.018 0.000 0.670 65 V HN 0.447 nan 8.190 nan 0.000 0.461 66 D N -0.015 120.374 120.400 -0.018 0.000 2.183 66 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 66 D C 2.133 178.420 176.300 -0.021 0.000 0.962 66 D CA 1.334 55.349 54.000 0.024 0.000 0.849 66 D CB 0.148 41.014 40.800 0.109 0.000 0.978 66 D HN 0.674 nan 8.370 nan 0.000 0.488 67 E N 0.550 120.712 120.200 -0.063 0.000 2.085 67 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 67 E C 0.401 176.978 176.600 -0.038 0.000 0.994 67 E CA 0.806 57.178 56.400 -0.047 0.000 0.801 67 E CB 0.432 30.096 29.700 -0.060 0.000 0.743 67 E HN -0.011 nan 8.360 nan 0.000 0.453 68 V N 1.661 121.542 119.914 -0.055 0.000 2.446 68 V HA 0.073 4.193 4.120 -0.000 0.000 0.257 68 V C 0.978 177.033 176.094 -0.066 0.000 1.036 68 V CA 0.194 62.460 62.300 -0.056 0.000 1.196 68 V CB 0.538 32.319 31.823 -0.071 0.000 1.446 68 V HN 0.188 nan 8.190 nan 0.000 0.558 69 S N 0.986 116.657 115.700 -0.048 0.000 2.419 69 S HA -0.239 4.231 4.470 -0.000 0.000 0.235 69 S C 1.561 176.124 174.600 -0.063 0.000 1.019 69 S CA 1.558 59.729 58.200 -0.048 0.000 0.982 69 S CB -0.159 63.023 63.200 -0.031 0.000 0.789 69 S HN 0.705 nan 8.310 nan 0.000 0.490 70 E N 1.577 121.742 120.200 -0.059 0.000 2.118 70 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 70 E C 2.023 178.568 176.600 -0.092 0.000 0.992 70 E CA 1.145 57.510 56.400 -0.058 0.000 0.804 70 E CB -0.729 28.947 29.700 -0.040 0.000 0.741 70 E HN 0.451 nan 8.360 nan 0.000 0.458 71 V N 1.154 120.979 119.914 -0.149 0.000 2.323 71 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 71 V C 2.596 178.563 176.094 -0.212 0.000 1.041 71 V CA 2.077 64.216 62.300 -0.268 0.000 1.025 71 V CB -1.037 30.448 31.823 -0.563 0.000 0.656 71 V HN 0.561 nan 8.190 nan 0.000 0.451 72 T N -1.828 112.628 114.554 -0.163 0.000 2.746 72 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 72 T C 1.711 176.308 174.700 -0.171 0.000 1.039 72 T CA 1.524 63.505 62.100 -0.199 0.000 1.142 72 T CB -0.348 68.442 68.868 -0.129 0.000 0.866 72 T HN 0.458 nan 8.240 nan 0.000 0.444 73 E N 1.275 121.408 120.200 -0.112 0.000 2.106 73 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 73 E C 2.232 178.785 176.600 -0.077 0.000 0.984 73 E CA 1.012 57.361 56.400 -0.084 0.000 0.806 73 E CB -0.230 29.435 29.700 -0.058 0.000 0.750 73 E HN 0.592 nan 8.360 nan 0.000 0.458 74 K N 0.607 120.963 120.400 -0.073 0.000 2.057 74 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 74 K C 1.565 178.144 176.600 -0.034 0.000 1.050 74 K CA 0.914 57.178 56.287 -0.039 0.000 0.935 74 K CB 0.248 32.737 32.500 -0.018 0.000 0.715 74 K HN -0.069 nan 8.250 nan 0.000 0.439 75 E N 0.648 120.799 120.200 -0.081 0.000 2.476 75 E HA -0.069 4.280 4.350 -0.000 0.000 0.191 75 E C -0.458 176.049 176.600 -0.156 0.000 1.064 75 E CA 0.031 56.384 56.400 -0.079 0.000 0.866 75 E CB -0.387 29.253 29.700 -0.100 0.000 0.952 75 E HN 0.287 nan 8.360 nan 0.000 0.492 76 N N 1.306 119.923 118.700 -0.138 0.000 2.642 76 N HA -0.176 4.564 4.740 -0.000 0.000 0.269 76 N C -1.103 174.307 175.510 -0.166 0.000 1.073 76 N CA 0.154 53.131 53.050 -0.122 0.000 0.748 76 N CB -0.747 37.695 38.487 -0.074 0.000 0.894 76 N HN 0.049 nan 8.380 nan 0.000 0.548 77 I N 2.035 122.476 120.570 -0.215 0.000 2.306 77 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 77 I C 1.911 177.955 176.117 -0.122 0.000 1.036 77 I CA -0.088 61.067 61.300 -0.242 0.000 1.221 77 I CB 0.272 38.037 38.000 -0.392 0.000 1.385 77 I HN 0.614 nan 8.210 nan 0.000 0.472 78 T N 2.243 116.747 114.554 -0.082 0.000 2.914 78 T HA 0.056 4.406 4.350 -0.000 0.000 0.240 78 T C 0.981 175.680 174.700 -0.002 0.000 1.025 78 T CA 0.237 62.316 62.100 -0.035 0.000 1.198 78 T CB -0.098 68.754 68.868 -0.027 0.000 0.892 78 T HN 0.517 nan 8.240 nan 0.000 0.417 79 S N 0.902 116.602 115.700 -0.001 0.000 2.672 79 S HA 0.699 5.169 4.470 -0.000 0.000 0.276 79 S C -0.580 174.032 174.600 0.020 0.000 1.207 79 S CA -0.919 57.297 58.200 0.028 0.000 1.002 79 S CB 0.891 64.108 63.200 0.029 0.000 0.998 79 S HN 0.342 nan 8.310 nan 0.000 0.542 80 M N 2.576 122.200 119.600 0.040 0.000 2.259 80 M HA 0.587 5.067 4.480 -0.000 0.000 0.304 80 M C -2.543 173.746 176.300 -0.017 0.000 1.019 80 M CA -2.276 53.016 55.300 -0.013 0.000 0.922 80 M CB 1.882 34.475 32.600 -0.013 0.000 1.600 80 M HN 0.598 nan 8.290 nan 0.000 0.433 81 P HA 0.566 nan 4.420 nan 0.000 0.293 81 P C -1.138 176.074 177.300 -0.146 0.000 1.304 81 P CA -0.407 62.598 63.100 -0.159 0.000 0.767 81 P CB 0.803 32.336 31.700 -0.279 0.000 1.247 82 T N -0.181 114.220 114.554 -0.254 0.000 3.071 82 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 82 T C -1.105 173.489 174.700 -0.175 0.000 1.042 82 T CA -0.067 61.973 62.100 -0.099 0.000 1.028 82 T CB 0.228 69.080 68.868 -0.027 0.000 1.068 82 T HN 0.091 nan 8.240 nan 0.000 0.451 83 F N 2.666 122.712 119.950 0.161 0.000 2.458 83 F HA 0.601 5.127 4.527 -0.000 0.000 0.336 83 F C 0.723 176.628 175.800 0.176 0.000 1.114 83 F CA -0.889 57.205 58.000 0.157 0.000 0.987 83 F CB 1.457 40.514 39.000 0.095 0.000 1.130 83 F HN 0.025 nan 8.300 nan 0.000 0.458 84 K N 2.559 123.191 120.400 0.386 0.000 2.378 84 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 84 K C -1.405 175.276 176.600 0.135 0.000 0.931 84 K CA -0.870 55.553 56.287 0.227 0.000 0.794 84 K CB 2.960 35.668 32.500 0.346 0.000 1.181 84 K HN 0.509 nan 8.250 nan 0.000 0.425 85 V N 3.008 122.860 119.914 -0.104 0.000 2.555 85 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 85 V C -1.749 174.138 176.094 -0.344 0.000 1.038 85 V CA -0.462 61.743 62.300 -0.158 0.000 0.887 85 V CB 0.926 32.575 31.823 -0.290 0.000 0.991 85 V HN 0.588 nan 8.190 nan 0.000 0.434 86 Y N 4.182 124.368 120.300 -0.190 0.000 2.352 86 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 86 Y C 0.267 176.052 175.900 -0.192 0.000 0.992 86 Y CA -0.730 57.276 58.100 -0.155 0.000 1.100 86 Y CB 1.883 40.275 38.460 -0.114 0.000 1.192 86 Y HN 0.585 nan 8.280 nan 0.000 0.458 87 K N 2.983 123.356 120.400 -0.046 0.000 2.394 87 K HA 0.283 4.602 4.320 -0.000 0.000 0.260 87 K C -0.280 176.323 176.600 0.005 0.000 0.967 87 K CA -0.295 55.963 56.287 -0.049 0.000 0.855 87 K CB 0.351 32.806 32.500 -0.076 0.000 1.101 87 K HN 0.907 nan 8.250 nan 0.000 0.433 88 N N 2.821 121.525 118.700 0.007 0.000 2.735 88 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 88 N C 0.399 175.922 175.510 0.022 0.000 1.083 88 N CA 0.624 53.681 53.050 0.010 0.000 0.703 88 N CB -0.582 37.912 38.487 0.012 0.000 1.005 88 N HN 1.087 nan 8.380 nan 0.000 0.550 89 G N -1.880 106.941 108.800 0.036 0.000 2.284 89 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 89 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 89 G C -0.050 174.931 174.900 0.135 0.000 1.009 89 G CA 0.278 45.407 45.100 0.048 0.000 0.625 89 G HN 0.416 nan 8.290 nan 0.000 0.501 90 S N 0.384 116.164 115.700 0.133 0.000 2.537 90 S HA 0.696 5.166 4.470 -0.000 0.000 0.301 90 S C 0.306 174.942 174.600 0.058 0.000 1.092 90 S CA 0.229 58.508 58.200 0.132 0.000 1.048 90 S CB 1.782 65.015 63.200 0.054 0.000 1.053 90 S HN 1.470 nan 8.310 nan 0.000 0.501 91 S N 0.963 116.603 115.700 -0.100 0.000 2.528 91 S HA 0.290 4.760 4.470 -0.000 0.000 0.277 91 S C 0.858 175.308 174.600 -0.251 0.000 1.297 91 S CA -0.515 57.378 58.200 -0.512 0.000 1.052 91 S CB 0.533 63.367 63.200 -0.611 0.000 0.917 91 S HN 0.738 nan 8.310 nan 0.000 0.492 92 V N -1.046 118.712 119.914 -0.260 0.000 3.219 92 V HA 0.464 4.584 4.120 -0.000 0.000 0.240 92 V C 0.286 176.351 176.094 -0.049 0.000 1.222 92 V CA 0.245 62.475 62.300 -0.117 0.000 1.181 92 V CB -0.332 31.436 31.823 -0.091 0.000 0.941 92 V HN 0.797 nan 8.190 nan 0.000 0.471 93 D N 0.122 120.472 120.400 -0.083 0.000 2.732 93 D HA 0.583 5.223 4.640 -0.000 0.000 0.229 93 D C -1.315 174.981 176.300 -0.007 0.000 1.152 93 D CA 0.213 54.229 54.000 0.027 0.000 0.854 93 D CB 2.861 43.781 40.800 0.199 0.000 1.590 93 D HN 0.291 nan 8.370 nan 0.000 0.468 94 T N 1.755 116.331 114.554 0.036 0.000 2.991 94 T HA 0.535 4.885 4.350 -0.000 0.000 0.303 94 T C -1.693 173.064 174.700 0.095 0.000 1.015 94 T CA -0.645 61.490 62.100 0.059 0.000 1.007 94 T CB 0.841 69.719 68.868 0.016 0.000 1.034 94 T HN 0.242 nan 8.240 nan 0.000 0.446 95 L N 6.030 127.349 121.223 0.159 0.000 2.333 95 L HA 0.777 5.117 4.340 -0.000 0.000 0.280 95 L C -1.573 175.420 176.870 0.205 0.000 1.004 95 L CA -0.628 54.315 54.840 0.171 0.000 0.820 95 L CB 1.326 43.495 42.059 0.184 0.000 1.247 95 L HN 0.690 nan 8.230 nan 0.000 0.416 96 L N 5.632 126.937 121.223 0.136 0.000 2.295 96 L HA 0.981 5.321 4.340 -0.000 0.000 0.285 96 L C 0.509 177.454 176.870 0.126 0.000 1.035 96 L CA -0.323 54.585 54.840 0.114 0.000 0.806 96 L CB 1.254 43.350 42.059 0.062 0.000 1.214 96 L HN 0.873 nan 8.230 nan 0.000 0.426 97 G N 1.993 110.877 108.800 0.140 0.000 2.539 97 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 97 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 97 G C -0.674 174.348 174.900 0.204 0.000 1.258 97 G CA -0.435 44.743 45.100 0.130 0.000 0.846 97 G HN 0.896 nan 8.290 nan 0.000 0.647 98 A N 1.147 124.057 122.820 0.150 0.000 3.245 98 A HA 0.595 4.915 4.320 -0.000 0.000 0.282 98 A C 0.495 178.119 177.584 0.068 0.000 1.417 98 A CA -0.216 51.922 52.037 0.169 0.000 1.149 98 A CB -0.243 18.833 19.000 0.126 0.000 1.155 98 A HN 0.732 nan 8.150 nan 0.000 0.602 99 N N 0.574 119.291 118.700 0.028 0.000 2.408 99 N HA 0.141 4.881 4.740 -0.000 0.000 0.280 99 N C -0.421 174.978 175.510 -0.186 0.000 1.002 99 N CA -0.292 52.720 53.050 -0.064 0.000 0.907 99 N CB 1.430 39.892 38.487 -0.041 0.000 1.161 99 N HN 0.283 nan 8.380 nan 0.000 0.488 100 D N 1.427 121.626 120.400 -0.335 0.000 2.084 100 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 100 D C 1.565 177.540 176.300 -0.542 0.000 0.990 100 D CA 1.612 55.144 54.000 -0.779 0.000 0.826 100 D CB 0.016 40.254 40.800 -0.937 0.000 0.971 100 D HN 0.490 nan 8.370 nan 0.000 0.453 101 S N 0.540 116.068 115.700 -0.285 0.000 2.365 101 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 101 S C 2.118 176.674 174.600 -0.074 0.000 1.039 101 S CA 1.362 59.485 58.200 -0.128 0.000 1.033 101 S CB -0.510 62.643 63.200 -0.079 0.000 0.887 101 S HN 0.391 nan 8.310 nan 0.000 0.447 102 A N 1.463 124.235 122.820 -0.080 0.000 1.877 102 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 102 A C 2.149 179.707 177.584 -0.042 0.000 1.186 102 A CA 1.474 53.485 52.037 -0.042 0.000 0.620 102 A CB -0.751 18.235 19.000 -0.024 0.000 0.822 102 A HN 0.401 nan 8.150 nan 0.000 0.443 103 L N 0.017 121.189 121.223 -0.085 0.000 2.046 103 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 103 L C 2.227 179.128 176.870 0.051 0.000 1.077 103 L CA 2.517 57.298 54.840 -0.097 0.000 0.747 103 L CB -0.670 41.274 42.059 -0.191 0.000 0.896 103 L HN 0.443 nan 8.230 nan 0.000 0.432 104 K N -0.918 119.583 120.400 0.168 0.000 2.063 104 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 104 K C 2.117 178.729 176.600 0.021 0.000 1.048 104 K CA 1.871 58.272 56.287 0.188 0.000 0.928 104 K CB -0.120 32.568 32.500 0.312 0.000 0.713 104 K HN 0.524 nan 8.250 nan 0.000 0.442 105 Q N 0.398 120.205 119.800 0.011 0.000 2.096 105 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 105 Q C 2.231 178.206 176.000 -0.041 0.000 0.982 105 Q CA 1.495 57.287 55.803 -0.019 0.000 0.850 105 Q CB -0.143 28.586 28.738 -0.014 0.000 0.901 105 Q HN 0.248 nan 8.270 nan 0.000 0.422 106 L N 0.719 121.931 121.223 -0.018 0.000 1.989 106 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 106 L C 2.045 178.930 176.870 0.026 0.000 1.071 106 L CA 1.687 56.539 54.840 0.020 0.000 0.749 106 L CB -0.329 41.755 42.059 0.042 0.000 0.890 106 L HN 0.198 nan 8.230 nan 0.000 0.431 107 I N -0.814 119.720 120.570 -0.061 0.000 2.286 107 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 107 I C 2.420 178.388 176.117 -0.248 0.000 1.115 107 I CA 1.360 62.560 61.300 -0.166 0.000 1.392 107 I CB -0.407 37.403 38.000 -0.317 0.000 1.065 107 I HN 0.379 nan 8.210 nan 0.000 0.418 108 E N 0.804 120.849 120.200 -0.258 0.000 2.150 108 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 108 E C 2.112 178.636 176.600 -0.125 0.000 0.985 108 E CA 0.628 56.922 56.400 -0.177 0.000 0.814 108 E CB 0.046 29.698 29.700 -0.081 0.000 0.752 108 E HN 0.270 nan 8.360 nan 0.000 0.466 109 K N -0.137 120.151 120.400 -0.187 0.000 2.281 109 K HA -0.174 4.145 4.320 -0.000 0.000 0.203 109 K C 0.666 176.944 176.600 -0.537 0.000 1.046 109 K CA 1.218 57.274 56.287 -0.385 0.000 0.938 109 K CB 0.131 32.311 32.500 -0.534 0.000 0.737 109 K HN 0.228 nan 8.250 nan 0.000 0.458 110 Y N -1.779 118.493 120.300 -0.048 0.000 2.471 110 Y HA 0.361 4.911 4.550 -0.000 0.000 0.249 110 Y C 0.385 176.284 175.900 -0.003 0.000 1.116 110 Y CA -0.177 57.906 58.100 -0.028 0.000 1.240 110 Y CB 1.132 39.568 38.460 -0.039 0.000 1.251 110 Y HN -0.017 nan 8.280 nan 0.000 0.527 111 A N 0.000 122.886 122.820 0.110 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.134 52.037 0.161 0.000 0.836 111 A CB 0.000 19.141 19.000 0.234 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486