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 3f3r_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMVTQFKTAS EFDSAIAQDK LVVVDFYATW CGPSKMIAPM IEKFSEQYPQ DATA SEQUENCE ADFYKLDVDE LGDVAQKNEV SAMPTLLLFK NGKEVAKVVG ANPAAIKQAI DATA SEQUENCE AANA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.281 175.328 -0.078 0.000 0.993 0 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 0 H CB 0.000 29.726 29.762 -0.059 0.000 1.292 1 M N 0.895 120.440 119.600 -0.092 0.000 2.279 1 M HA 0.423 4.898 4.480 -0.008 0.000 0.299 1 M C -0.615 175.623 176.300 -0.104 0.000 0.970 1 M CA 0.570 55.811 55.300 -0.098 0.000 1.065 1 M CB 2.194 34.728 32.600 -0.110 0.000 1.669 1 M HN 0.238 nan 8.290 nan 0.000 0.582 2 V N 0.984 120.830 119.914 -0.114 0.000 2.444 2 V HA 0.330 4.445 4.120 -0.008 0.000 0.294 2 V C 0.073 176.071 176.094 -0.161 0.000 1.022 2 V CA -0.736 61.499 62.300 -0.109 0.000 0.850 2 V CB 1.490 33.276 31.823 -0.062 0.000 0.992 2 V HN 0.290 nan 8.190 nan 0.000 0.426 3 T N 2.746 117.119 114.554 -0.301 0.000 2.907 3 T HA 0.496 4.841 4.350 -0.008 0.000 0.284 3 T C -0.410 174.224 174.700 -0.111 0.000 1.004 3 T CA -0.503 61.454 62.100 -0.240 0.000 1.063 3 T CB 1.608 70.289 68.868 -0.311 0.000 0.992 3 T HN 0.710 nan 8.240 nan 0.000 0.483 4 Q N 2.717 122.507 119.800 -0.017 0.000 2.296 4 Q HA 0.370 4.705 4.340 -0.008 0.000 0.257 4 Q C -0.983 175.082 176.000 0.108 0.000 0.942 4 Q CA -0.739 55.110 55.803 0.077 0.000 0.939 4 Q CB 0.276 29.077 28.738 0.104 0.000 1.198 4 Q HN 0.664 nan 8.270 nan 0.000 0.429 5 F N 3.337 123.414 119.950 0.211 0.000 2.607 5 F HA -0.029 4.493 4.527 -0.009 0.000 0.374 5 F C 1.044 176.884 175.800 0.068 0.000 1.104 5 F CA 0.603 58.676 58.000 0.123 0.000 1.296 5 F CB 0.605 39.623 39.000 0.031 0.000 1.085 5 F HN 0.634 nan 8.300 nan 0.000 0.584 6 K N 0.051 120.627 120.400 0.294 0.000 2.387 6 K HA 0.123 4.438 4.320 -0.008 0.000 0.197 6 K C 0.137 176.804 176.600 0.113 0.000 1.127 6 K CA 0.594 56.977 56.287 0.160 0.000 0.950 6 K CB 0.514 33.090 32.500 0.126 0.000 1.017 6 K HN 0.716 nan 8.250 nan 0.000 0.519 7 T N -3.718 110.909 114.554 0.122 0.000 2.903 7 T HA 0.654 4.998 4.350 -0.008 0.000 0.299 7 T C 0.880 175.586 174.700 0.011 0.000 1.093 7 T CA -0.432 61.701 62.100 0.054 0.000 1.002 7 T CB 1.886 70.786 68.868 0.054 0.000 1.127 7 T HN -0.085 nan 8.240 nan 0.000 0.488 8 A N 1.805 124.608 122.820 -0.028 0.000 1.902 8 A HA -0.019 4.296 4.320 -0.008 0.000 0.217 8 A C 2.495 180.069 177.584 -0.016 0.000 1.181 8 A CA 2.299 54.302 52.037 -0.058 0.000 0.623 8 A CB -1.474 17.489 19.000 -0.062 0.000 0.818 8 A HN 1.316 nan 8.150 nan 0.000 0.443 9 S N -0.079 115.619 115.700 -0.004 0.000 2.368 9 S HA -0.250 4.215 4.470 -0.008 0.000 0.225 9 S C 1.884 176.482 174.600 -0.003 0.000 1.030 9 S CA 1.435 59.633 58.200 -0.002 0.000 0.999 9 S CB -0.523 62.681 63.200 0.006 0.000 0.844 9 S HN 0.723 nan 8.310 nan 0.000 0.459 10 E N 0.621 120.842 120.200 0.035 0.000 2.058 10 E HA -0.203 4.142 4.350 -0.008 0.000 0.194 10 E C 1.856 178.452 176.600 -0.006 0.000 0.997 10 E CA 1.335 57.791 56.400 0.094 0.000 0.801 10 E CB -0.321 29.521 29.700 0.237 0.000 0.746 10 E HN 0.604 nan 8.360 nan 0.000 0.450 11 F N 2.101 121.777 119.950 -0.457 0.000 2.069 11 F HA -0.239 4.282 4.527 -0.011 0.000 0.298 11 F C 1.878 177.352 175.800 -0.542 0.000 1.113 11 F CA 2.128 59.521 58.000 -1.012 0.000 1.214 11 F CB -0.284 38.013 39.000 -1.172 0.000 0.978 11 F HN 0.027 nan 8.300 nan 0.000 0.474 12 D N -0.187 120.095 120.400 -0.198 0.000 2.133 12 D HA -0.176 4.459 4.640 -0.008 0.000 0.195 12 D C 2.370 178.499 176.300 -0.285 0.000 0.997 12 D CA 1.873 55.756 54.000 -0.195 0.000 0.840 12 D CB -0.422 40.348 40.800 -0.050 0.000 0.947 12 D HN 0.288 nan 8.370 nan 0.000 0.452 13 S N -0.486 115.092 115.700 -0.204 0.000 2.503 13 S HA 0.178 4.643 4.470 -0.008 0.000 0.217 13 S C 1.902 176.411 174.600 -0.153 0.000 0.999 13 S CA 0.398 58.512 58.200 -0.143 0.000 0.914 13 S CB 0.428 63.589 63.200 -0.064 0.000 0.782 13 S HN 0.317 nan 8.310 nan 0.000 0.520 14 A N 2.287 124.986 122.820 -0.202 0.000 1.898 14 A HA -0.040 4.275 4.320 -0.008 0.000 0.216 14 A C 2.032 179.472 177.584 -0.240 0.000 1.181 14 A CA 1.370 53.323 52.037 -0.140 0.000 0.620 14 A CB -0.768 18.189 19.000 -0.072 0.000 0.819 14 A HN 0.653 nan 8.150 nan 0.000 0.442 15 I N -3.322 116.941 120.570 -0.512 0.000 3.001 15 I HA 0.142 4.307 4.170 -0.008 0.000 0.268 15 I C 2.064 178.033 176.117 -0.246 0.000 1.267 15 I CA 1.047 62.043 61.300 -0.507 0.000 1.472 15 I CB -0.192 37.117 38.000 -1.152 0.000 1.089 15 I HN 0.137 nan 8.210 nan 0.000 0.468 16 A N 0.516 123.215 122.820 -0.202 0.000 2.066 16 A HA 0.008 4.323 4.320 -0.008 0.000 0.218 16 A C 1.418 178.972 177.584 -0.050 0.000 1.157 16 A CA 0.378 52.353 52.037 -0.103 0.000 0.670 16 A CB -0.483 18.461 19.000 -0.093 0.000 0.804 16 A HN 0.617 nan 8.150 nan 0.000 0.453 17 Q N 0.121 119.895 119.800 -0.043 0.000 2.428 17 Q HA 0.055 4.390 4.340 -0.008 0.000 0.276 17 Q C -0.478 175.525 176.000 0.004 0.000 1.059 17 Q CA -0.015 55.782 55.803 -0.010 0.000 0.923 17 Q CB 0.355 29.097 28.738 0.007 0.000 1.283 17 Q HN 0.297 nan 8.270 nan 0.000 0.447 18 D N 2.169 122.575 120.400 0.009 0.000 2.934 18 D HA 0.042 4.677 4.640 -0.008 0.000 0.237 18 D C -0.849 175.462 176.300 0.018 0.000 1.158 18 D CA 0.103 54.111 54.000 0.013 0.000 0.971 18 D CB -0.352 40.454 40.800 0.011 0.000 1.123 18 D HN 0.378 nan 8.370 nan 0.000 0.467 19 K N -0.639 119.774 120.400 0.022 0.000 2.578 19 K HA 0.345 4.660 4.320 -0.008 0.000 0.287 19 K C -1.268 175.346 176.600 0.023 0.000 1.010 19 K CA -1.161 55.140 56.287 0.024 0.000 0.889 19 K CB 0.661 33.180 32.500 0.031 0.000 1.514 19 K HN -0.033 nan 8.250 nan 0.000 0.424 20 L N 1.602 122.828 121.223 0.006 0.000 2.360 20 L HA 0.298 4.633 4.340 -0.008 0.000 0.276 20 L C -1.210 175.646 176.870 -0.024 0.000 1.121 20 L CA 0.143 54.971 54.840 -0.020 0.000 0.845 20 L CB 1.171 43.188 42.059 -0.071 0.000 1.143 20 L HN 0.467 nan 8.230 nan 0.000 0.452 21 V N 6.278 126.213 119.914 0.036 0.000 2.444 21 V HA 0.442 4.557 4.120 -0.008 0.000 0.294 21 V C -0.428 175.740 176.094 0.123 0.000 1.022 21 V CA -0.679 61.681 62.300 0.100 0.000 0.850 21 V CB 1.800 33.712 31.823 0.149 0.000 0.992 21 V HN 0.530 nan 8.190 nan 0.000 0.426 22 V N 5.862 125.776 119.914 0.000 0.000 2.398 22 V HA 0.552 4.667 4.120 -0.008 0.000 0.286 22 V C -0.296 175.956 176.094 0.263 0.000 1.026 22 V CA -0.538 61.770 62.300 0.013 0.000 0.868 22 V CB 1.882 33.484 31.823 -0.368 0.000 0.982 22 V HN 0.599 nan 8.190 nan 0.000 0.443 23 V N 3.473 123.613 119.914 0.377 0.000 2.443 23 V HA 0.361 4.476 4.120 -0.008 0.000 0.293 23 V C -0.587 175.735 176.094 0.380 0.000 1.021 23 V CA -0.639 61.917 62.300 0.427 0.000 0.848 23 V CB 1.916 34.065 31.823 0.544 0.000 0.998 23 V HN 0.947 nan 8.190 nan 0.000 0.424 24 D N 4.387 124.962 120.400 0.292 0.000 2.380 24 D HA 0.314 4.949 4.640 -0.008 0.000 0.230 24 D C -0.713 175.758 176.300 0.286 0.000 1.154 24 D CA -0.137 54.042 54.000 0.298 0.000 0.859 24 D CB 0.362 41.295 40.800 0.222 0.000 1.045 24 D HN 0.234 nan 8.370 nan 0.000 0.495 25 F N 4.542 124.638 119.950 0.244 0.000 2.421 25 F HA 0.305 4.829 4.527 -0.005 0.000 0.358 25 F C 0.064 175.960 175.800 0.160 0.000 1.115 25 F CA -0.531 57.567 58.000 0.164 0.000 1.160 25 F CB 0.291 39.339 39.000 0.078 0.000 1.123 25 F HN 0.298 nan 8.300 nan 0.000 0.508 26 Y N 0.993 121.359 120.300 0.111 0.000 2.669 26 Y HA 0.931 5.476 4.550 -0.010 0.000 0.335 26 Y C -1.407 174.446 175.900 -0.078 0.000 1.116 26 Y CA -1.964 56.130 58.100 -0.010 0.000 1.081 26 Y CB 1.311 39.752 38.460 -0.030 0.000 1.297 26 Y HN 0.584 nan 8.280 nan 0.000 0.484 27 A N 0.363 123.017 122.820 -0.276 0.000 2.449 27 A HA 0.490 4.805 4.320 -0.008 0.000 0.302 27 A C 0.528 177.932 177.584 -0.299 0.000 1.048 27 A CA -0.276 51.489 52.037 -0.455 0.000 0.708 27 A CB 1.039 19.597 19.000 -0.737 0.000 1.274 27 A HN 1.180 nan 8.150 nan 0.000 0.410 28 T N -1.320 113.179 114.554 -0.092 0.000 2.962 28 T HA -0.122 4.223 4.350 -0.008 0.000 0.270 28 T C 1.267 175.998 174.700 0.051 0.000 1.088 28 T CA 1.667 63.811 62.100 0.073 0.000 1.127 28 T CB -0.381 68.573 68.868 0.142 0.000 0.883 28 T HN 0.951 nan 8.240 nan 0.000 0.493 29 W N 0.457 121.799 121.300 0.070 0.000 3.047 29 W HA 0.409 5.063 4.660 -0.009 0.000 0.250 29 W C 0.381 176.933 176.519 0.055 0.000 1.314 29 W CA -0.834 56.541 57.345 0.051 0.000 1.540 29 W CB -0.906 28.573 29.460 0.033 0.000 1.127 29 W HN 0.274 nan 8.180 nan 0.000 0.679 30 C N 3.716 122.684 119.300 -0.555 0.000 2.206 30 C HA 0.595 5.050 4.460 -0.008 0.000 0.324 30 C C 2.119 176.994 174.990 -0.191 0.000 1.120 30 C CA 0.309 59.027 59.018 -0.501 0.000 1.546 30 C CB -0.389 26.751 27.740 -1.000 0.000 2.023 30 C HN 0.455 nan 8.230 nan 0.000 0.448 31 G N 6.145 114.913 108.800 -0.053 0.000 2.491 31 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.218 31 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.218 31 G C -0.544 174.335 174.900 -0.035 0.000 1.180 31 G CA 1.183 46.269 45.100 -0.023 0.000 0.774 31 G HN 0.607 nan 8.290 nan 0.000 0.562 32 P HA -0.141 nan 4.420 nan 0.000 0.216 32 P C 2.371 179.654 177.300 -0.029 0.000 1.150 32 P CA 2.152 65.239 63.100 -0.022 0.000 0.843 32 P CB -0.192 31.501 31.700 -0.012 0.000 0.787 33 S N -0.938 114.732 115.700 -0.050 0.000 2.428 33 S HA -0.073 4.392 4.470 -0.008 0.000 0.230 33 S C 1.725 176.318 174.600 -0.011 0.000 1.014 33 S CA 0.754 58.950 58.200 -0.008 0.000 0.957 33 S CB -0.797 62.393 63.200 -0.016 0.000 0.784 33 S HN 0.102 nan 8.310 nan 0.000 0.499 34 K N 0.548 120.918 120.400 -0.051 0.000 2.365 34 K HA 0.153 4.468 4.320 -0.008 0.000 0.199 34 K C 1.559 178.087 176.600 -0.120 0.000 1.045 34 K CA 0.532 56.751 56.287 -0.114 0.000 0.962 34 K CB -0.248 32.208 32.500 -0.074 0.000 0.759 34 K HN 0.447 nan 8.250 nan 0.000 0.469 35 M N 0.458 120.011 119.600 -0.077 0.000 2.476 35 M HA -0.033 4.442 4.480 -0.008 0.000 0.262 35 M C 1.845 178.092 176.300 -0.087 0.000 1.079 35 M CA 0.807 56.062 55.300 -0.074 0.000 1.104 35 M CB -0.505 32.067 32.600 -0.046 0.000 1.409 35 M HN 0.002 nan 8.290 nan 0.000 0.467 36 I N 0.392 120.915 120.570 -0.078 0.000 2.286 36 I HA -0.135 4.030 4.170 -0.008 0.000 0.245 36 I C 2.627 178.677 176.117 -0.111 0.000 1.104 36 I CA 1.074 62.338 61.300 -0.060 0.000 1.397 36 I CB -1.622 36.385 38.000 0.012 0.000 1.072 36 I HN 0.155 nan 8.210 nan 0.000 0.417 37 A N 2.517 125.242 122.820 -0.159 0.000 1.869 37 A HA -0.182 4.133 4.320 -0.008 0.000 0.218 37 A C 0.167 177.646 177.584 -0.175 0.000 1.203 37 A CA 2.472 54.402 52.037 -0.178 0.000 0.638 37 A CB -2.326 16.527 19.000 -0.244 0.000 0.831 37 A HN 0.331 nan 8.150 nan 0.000 0.450 38 P HA -0.158 nan 4.420 nan 0.000 0.218 38 P C 1.794 178.944 177.300 -0.251 0.000 1.149 38 P CA 1.540 64.532 63.100 -0.180 0.000 0.817 38 P CB -0.234 31.379 31.700 -0.145 0.000 0.785 39 M N 0.391 119.813 119.600 -0.296 0.000 2.067 39 M HA -0.116 4.359 4.480 -0.008 0.000 0.260 39 M C 2.183 178.042 176.300 -0.735 0.000 1.069 39 M CA 2.030 57.018 55.300 -0.520 0.000 1.117 39 M CB -0.551 31.796 32.600 -0.421 0.000 1.334 39 M HN -0.160 nan 8.290 nan 0.000 0.407 40 I N -2.361 117.971 120.570 -0.397 0.000 2.676 40 I HA -0.111 4.054 4.170 -0.008 0.000 0.259 40 I C 1.619 177.521 176.117 -0.358 0.000 1.194 40 I CA 1.055 62.209 61.300 -0.243 0.000 1.473 40 I CB -0.653 37.426 38.000 0.132 0.000 1.096 40 I HN 0.314 nan 8.210 nan 0.000 0.443 41 E N 1.814 121.837 120.200 -0.296 0.000 2.058 41 E HA -0.244 4.101 4.350 -0.008 0.000 0.194 41 E C 2.127 178.561 176.600 -0.276 0.000 0.997 41 E CA 1.365 57.605 56.400 -0.267 0.000 0.801 41 E CB -0.121 29.462 29.700 -0.195 0.000 0.746 41 E HN 0.433 nan 8.360 nan 0.000 0.450 42 K N 0.306 120.537 120.400 -0.282 0.000 2.026 42 K HA -0.150 4.165 4.320 -0.008 0.000 0.208 42 K C 1.962 178.525 176.600 -0.062 0.000 1.048 42 K CA 1.160 57.334 56.287 -0.189 0.000 0.929 42 K CB -0.121 32.256 32.500 -0.205 0.000 0.713 42 K HN 0.060 nan 8.250 nan 0.000 0.439 43 F N 1.578 121.421 119.950 -0.177 0.000 2.216 43 F HA -0.151 4.371 4.527 -0.008 0.000 0.300 43 F C 2.757 178.355 175.800 -0.337 0.000 1.085 43 F CA 1.261 59.203 58.000 -0.098 0.000 1.326 43 F CB -1.418 37.622 39.000 0.066 0.000 1.027 43 F HN 0.169 nan 8.300 nan 0.000 0.497 44 S N 0.077 115.342 115.700 -0.724 0.000 2.400 44 S HA -0.233 4.232 4.470 -0.008 0.000 0.232 44 S C 1.654 176.103 174.600 -0.252 0.000 1.025 44 S CA 1.575 59.198 58.200 -0.961 0.000 0.993 44 S CB -0.678 61.985 63.200 -0.894 0.000 0.808 44 S HN 0.568 nan 8.310 nan 0.000 0.478 45 E N 0.902 121.000 120.200 -0.170 0.000 2.216 45 E HA -0.047 4.298 4.350 -0.008 0.000 0.192 45 E C 2.375 178.915 176.600 -0.101 0.000 0.988 45 E CA 0.973 57.314 56.400 -0.099 0.000 0.834 45 E CB -0.144 29.502 29.700 -0.091 0.000 0.772 45 E HN 0.717 nan 8.360 nan 0.000 0.479 46 Q N -0.371 119.349 119.800 -0.133 0.000 2.269 46 Q HA -0.030 4.305 4.340 -0.008 0.000 0.201 46 Q C 0.003 175.641 176.000 -0.602 0.000 0.946 46 Q CA 0.741 56.323 55.803 -0.369 0.000 0.877 46 Q CB 0.348 28.822 28.738 -0.440 0.000 0.963 46 Q HN 0.325 nan 8.270 nan 0.000 0.472 47 Y N 0.026 120.389 120.300 0.106 0.000 2.562 47 Y HA 0.238 4.785 4.550 -0.005 0.000 0.363 47 Y C -1.814 174.224 175.900 0.230 0.000 0.991 47 Y CA -2.264 55.944 58.100 0.180 0.000 1.121 47 Y CB 0.839 39.462 38.460 0.273 0.000 1.159 47 Y HN 0.060 nan 8.280 nan 0.000 0.651 48 P HA -0.205 nan 4.420 nan 0.000 0.225 48 P C 1.052 178.450 177.300 0.163 0.000 1.148 48 P CA 1.229 64.424 63.100 0.158 0.000 0.779 48 P CB 0.439 32.178 31.700 0.064 0.000 0.780 49 Q N -0.115 119.784 119.800 0.166 0.000 2.436 49 Q HA 0.084 4.419 4.340 -0.008 0.000 0.209 49 Q C 0.640 176.710 176.000 0.116 0.000 0.965 49 Q CA 0.473 56.349 55.803 0.122 0.000 0.910 49 Q CB -0.487 28.315 28.738 0.106 0.000 0.980 49 Q HN 0.097 nan 8.270 nan 0.000 0.491 50 A N 1.133 124.053 122.820 0.167 0.000 2.320 50 A HA 0.486 4.801 4.320 -0.008 0.000 0.334 50 A C -0.982 176.636 177.584 0.058 0.000 1.147 50 A CA -0.696 51.371 52.037 0.050 0.000 0.820 50 A CB 0.893 19.844 19.000 -0.081 0.000 1.218 50 A HN 0.095 nan 8.150 nan 0.000 0.482 51 D N 0.641 121.010 120.400 -0.051 0.000 2.198 51 D HA 0.557 5.192 4.640 -0.008 0.000 0.245 51 D C -1.207 174.999 176.300 -0.157 0.000 1.079 51 D CA 0.532 54.519 54.000 -0.022 0.000 0.854 51 D CB 0.955 41.779 40.800 0.039 0.000 1.148 51 D HN 0.262 nan 8.370 nan 0.000 0.456 52 F N 1.850 121.727 119.950 -0.122 0.000 2.469 52 F HA 0.435 4.957 4.527 -0.008 0.000 0.332 52 F C -0.181 175.451 175.800 -0.280 0.000 1.103 52 F CA -0.633 57.335 58.000 -0.053 0.000 0.979 52 F CB 1.056 40.049 39.000 -0.012 0.000 1.137 52 F HN 0.202 nan 8.300 nan 0.000 0.463 53 Y N 0.929 121.280 120.300 0.085 0.000 2.581 53 Y HA 0.538 5.083 4.550 -0.009 0.000 0.345 53 Y C -0.565 175.362 175.900 0.045 0.000 1.036 53 Y CA -1.397 56.652 58.100 -0.084 0.000 1.042 53 Y CB 2.311 40.562 38.460 -0.349 0.000 1.289 53 Y HN 0.441 nan 8.280 nan 0.000 0.471 54 K N 1.508 122.036 120.400 0.213 0.000 2.340 54 K HA 0.863 5.178 4.320 -0.008 0.000 0.244 54 K C -2.013 174.772 176.600 0.308 0.000 0.973 54 K CA -0.994 55.447 56.287 0.256 0.000 0.828 54 K CB 2.981 35.581 32.500 0.168 0.000 1.226 54 K HN 0.687 nan 8.250 nan 0.000 0.437 55 L N 1.738 123.112 121.223 0.251 0.000 2.482 55 L HA 0.286 4.621 4.340 -0.008 0.000 0.269 55 L C -1.590 175.146 176.870 -0.222 0.000 0.967 55 L CA -0.632 54.220 54.840 0.021 0.000 0.851 55 L CB 1.925 43.797 42.059 -0.310 0.000 1.242 55 L HN 0.810 nan 8.230 nan 0.000 0.404 56 D N 3.636 123.837 120.400 -0.332 0.000 2.336 56 D HA 0.074 4.709 4.640 -0.008 0.000 0.249 56 D C 1.236 177.348 176.300 -0.314 0.000 1.213 56 D CA -0.106 53.474 54.000 -0.700 0.000 0.870 56 D CB 1.777 42.332 40.800 -0.409 0.000 1.076 56 D HN 0.445 nan 8.370 nan 0.000 0.483 57 V N 1.682 121.440 119.914 -0.259 0.000 2.720 57 V HA -0.133 3.982 4.120 -0.008 0.000 0.256 57 V C 1.119 177.198 176.094 -0.026 0.000 1.082 57 V CA 1.363 63.628 62.300 -0.058 0.000 1.101 57 V CB -0.195 31.648 31.823 0.034 0.000 0.693 57 V HN 0.345 nan 8.190 nan 0.000 0.479 58 D N 0.314 120.692 120.400 -0.036 0.000 2.323 58 D HA -0.021 4.614 4.640 -0.008 0.000 0.209 58 D C 2.101 178.400 176.300 -0.002 0.000 0.973 58 D CA 1.091 55.104 54.000 0.021 0.000 0.874 58 D CB 0.256 41.104 40.800 0.080 0.000 0.930 58 D HN 0.695 nan 8.370 nan 0.000 0.521 59 E N -0.177 120.002 120.200 -0.034 0.000 2.166 59 E HA 0.127 4.472 4.350 -0.008 0.000 0.192 59 E C 0.768 177.354 176.600 -0.023 0.000 0.967 59 E CA 0.345 56.734 56.400 -0.018 0.000 0.840 59 E CB 0.708 30.400 29.700 -0.013 0.000 0.795 59 E HN 0.140 nan 8.360 nan 0.000 0.470 60 L N 0.684 121.880 121.223 -0.045 0.000 2.960 60 L HA 0.327 4.662 4.340 -0.008 0.000 0.274 60 L C 1.224 178.057 176.870 -0.061 0.000 1.327 60 L CA -0.463 54.339 54.840 -0.063 0.000 0.860 60 L CB 1.214 43.213 42.059 -0.100 0.000 1.239 60 L HN 0.110 nan 8.230 nan 0.000 0.551 61 G N 0.187 108.967 108.800 -0.033 0.000 2.448 61 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.219 61 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.219 61 G C 1.199 176.078 174.900 -0.035 0.000 1.127 61 G CA 1.056 46.145 45.100 -0.018 0.000 0.766 61 G HN 0.624 nan 8.290 nan 0.000 0.552 62 D N 1.120 121.490 120.400 -0.051 0.000 2.123 62 D HA -0.142 4.493 4.640 -0.008 0.000 0.196 62 D C 2.477 178.717 176.300 -0.099 0.000 0.992 62 D CA 1.322 55.285 54.000 -0.062 0.000 0.833 62 D CB -0.964 39.801 40.800 -0.057 0.000 0.954 62 D HN 0.263 nan 8.370 nan 0.000 0.455 63 V N 1.584 121.405 119.914 -0.155 0.000 2.307 63 V HA -0.174 3.941 4.120 -0.008 0.000 0.245 63 V C 2.945 178.946 176.094 -0.155 0.000 1.045 63 V CA 1.792 63.922 62.300 -0.282 0.000 1.024 63 V CB -1.101 30.384 31.823 -0.562 0.000 0.651 63 V HN 0.384 nan 8.190 nan 0.000 0.449 64 A N -0.047 122.760 122.820 -0.021 0.000 1.873 64 A HA -0.378 3.937 4.320 -0.008 0.000 0.218 64 A C 2.283 179.808 177.584 -0.098 0.000 1.193 64 A CA 2.617 54.653 52.037 -0.002 0.000 0.629 64 A CB -0.690 18.347 19.000 0.063 0.000 0.826 64 A HN 0.641 nan 8.150 nan 0.000 0.447 65 Q N -0.186 119.575 119.800 -0.065 0.000 2.030 65 Q HA -0.256 4.079 4.340 -0.008 0.000 0.204 65 Q C 2.126 178.088 176.000 -0.064 0.000 0.986 65 Q CA 2.405 58.174 55.803 -0.057 0.000 0.843 65 Q CB -0.260 28.455 28.738 -0.039 0.000 0.904 65 Q HN 0.650 nan 8.270 nan 0.000 0.420 66 K N -0.243 120.117 120.400 -0.067 0.000 2.152 66 K HA -0.137 4.178 4.320 -0.008 0.000 0.206 66 K C 1.056 177.634 176.600 -0.038 0.000 1.048 66 K CA 1.600 57.858 56.287 -0.049 0.000 0.933 66 K CB -0.002 32.467 32.500 -0.052 0.000 0.721 66 K HN 0.325 nan 8.250 nan 0.000 0.447 67 N N 1.141 119.796 118.700 -0.075 0.000 2.322 67 N HA -0.025 4.710 4.740 -0.008 0.000 0.194 67 N C -0.837 174.598 175.510 -0.124 0.000 1.126 67 N CA 0.389 53.401 53.050 -0.063 0.000 0.845 67 N CB 0.578 39.026 38.487 -0.065 0.000 0.976 67 N HN 0.239 nan 8.380 nan 0.000 0.475 68 E N -0.146 119.987 120.200 -0.111 0.000 2.476 68 E HA -0.149 4.196 4.350 -0.008 0.000 0.251 68 E C -0.825 175.691 176.600 -0.140 0.000 1.130 68 E CA 0.070 56.412 56.400 -0.096 0.000 0.736 68 E CB -1.431 28.233 29.700 -0.061 0.000 1.298 68 E HN 0.040 nan 8.360 nan 0.000 0.400 69 V N 1.465 121.249 119.914 -0.216 0.000 2.427 69 V HA 0.088 4.203 4.120 -0.008 0.000 0.268 69 V C 1.306 177.331 176.094 -0.115 0.000 1.046 69 V CA 0.918 63.067 62.300 -0.252 0.000 0.970 69 V CB 1.385 32.915 31.823 -0.489 0.000 1.001 69 V HN 0.425 nan 8.190 nan 0.000 0.476 70 S N 4.095 119.754 115.700 -0.069 0.000 2.811 70 S HA 0.374 4.839 4.470 -0.008 0.000 0.237 70 S C 0.993 175.605 174.600 0.020 0.000 1.038 70 S CA 0.422 58.615 58.200 -0.012 0.000 0.881 70 S CB 0.122 63.318 63.200 -0.006 0.000 0.815 70 S HN 0.873 nan 8.310 nan 0.000 0.582 71 A N 3.098 125.924 122.820 0.010 0.000 2.401 71 A HA 0.662 4.977 4.320 -0.008 0.000 0.259 71 A C -0.035 177.563 177.584 0.024 0.000 1.103 71 A CA -0.262 51.793 52.037 0.030 0.000 0.789 71 A CB -0.085 18.929 19.000 0.023 0.000 1.035 71 A HN 0.422 nan 8.150 nan 0.000 0.491 72 M N 3.939 123.549 119.600 0.016 0.000 2.238 72 M HA 0.369 4.844 4.480 -0.008 0.000 0.350 72 M C -2.377 173.914 176.300 -0.014 0.000 1.138 72 M CA -2.590 52.697 55.300 -0.021 0.000 1.040 72 M CB 0.990 33.488 32.600 -0.171 0.000 1.639 72 M HN 0.455 nan 8.290 nan 0.000 0.451 73 P HA 0.414 nan 4.420 nan 0.000 0.279 73 P C -0.917 176.440 177.300 0.094 0.000 1.252 73 P CA -0.296 62.855 63.100 0.084 0.000 0.811 73 P CB 0.917 32.677 31.700 0.101 0.000 1.035 74 T N 2.126 116.769 114.554 0.149 0.000 2.841 74 T HA 0.334 4.679 4.350 -0.008 0.000 0.285 74 T C -0.523 174.327 174.700 0.249 0.000 0.991 74 T CA -0.513 61.657 62.100 0.117 0.000 0.966 74 T CB 0.679 69.538 68.868 -0.015 0.000 0.962 74 T HN 0.247 nan 8.240 nan 0.000 0.438 75 L N 4.997 126.337 121.223 0.194 0.000 2.272 75 L HA 0.567 4.901 4.340 -0.008 0.000 0.289 75 L C -0.974 176.005 176.870 0.182 0.000 1.032 75 L CA -0.565 54.422 54.840 0.245 0.000 0.810 75 L CB 0.700 42.870 42.059 0.186 0.000 1.205 75 L HN 0.592 nan 8.230 nan 0.000 0.422 76 L N 5.531 126.929 121.223 0.292 0.000 2.329 76 L HA 0.483 4.818 4.340 -0.008 0.000 0.279 76 L C -0.901 175.977 176.870 0.012 0.000 1.014 76 L CA -0.878 54.016 54.840 0.090 0.000 0.814 76 L CB 2.122 44.309 42.059 0.214 0.000 1.257 76 L HN 0.403 nan 8.230 nan 0.000 0.424 77 L N 3.311 124.367 121.223 -0.279 0.000 2.341 77 L HA 0.584 4.919 4.340 -0.008 0.000 0.278 77 L C -0.755 175.832 176.870 -0.471 0.000 1.005 77 L CA 0.176 54.894 54.840 -0.205 0.000 0.818 77 L CB 1.515 43.490 42.059 -0.140 0.000 1.259 77 L HN 0.234 nan 8.230 nan 0.000 0.418 78 F N 1.876 121.826 119.950 0.000 0.000 2.577 78 F HA 0.713 5.239 4.527 -0.001 0.000 0.318 78 F C -0.049 175.727 175.800 -0.039 0.000 1.065 78 F CA -0.871 57.116 58.000 -0.021 0.000 0.929 78 F CB 2.099 41.068 39.000 -0.052 0.000 1.237 78 F HN 0.237 nan 8.300 nan 0.000 0.468 79 K N 1.535 122.032 120.400 0.160 0.000 2.565 79 K HA 0.286 4.601 4.320 -0.008 0.000 0.251 79 K C -0.665 175.975 176.600 0.066 0.000 0.956 79 K CA -0.627 55.708 56.287 0.080 0.000 0.809 79 K CB 1.240 33.759 32.500 0.031 0.000 1.267 79 K HN 0.644 nan 8.250 nan 0.000 0.438 80 N N 2.700 121.424 118.700 0.040 0.000 2.727 80 N HA -0.216 4.519 4.740 -0.008 0.000 0.249 80 N C 0.428 175.954 175.510 0.026 0.000 1.048 80 N CA 2.072 55.135 53.050 0.022 0.000 0.714 80 N CB -1.180 37.317 38.487 0.017 0.000 0.959 80 N HN 1.074 nan 8.380 nan 0.000 0.544 81 G N -1.835 106.982 108.800 0.028 0.000 2.179 81 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.260 81 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.260 81 G C -0.105 174.870 174.900 0.125 0.000 0.977 81 G CA 0.836 45.950 45.100 0.022 0.000 0.641 81 G HN 0.517 nan 8.290 nan 0.000 0.533 82 K N 0.715 121.213 120.400 0.163 0.000 2.207 82 K HA 0.407 4.722 4.320 -0.008 0.000 0.255 82 K C -0.190 176.518 176.600 0.179 0.000 0.941 82 K CA -0.740 55.641 56.287 0.157 0.000 0.825 82 K CB 2.042 34.582 32.500 0.066 0.000 1.119 82 K HN 0.390 nan 8.250 nan 0.000 0.430 83 E N 2.487 122.733 120.200 0.078 0.000 2.166 83 E HA 0.038 4.383 4.350 -0.008 0.000 0.279 83 E C 0.744 177.226 176.600 -0.196 0.000 1.095 83 E CA -0.239 55.994 56.400 -0.278 0.000 0.888 83 E CB 0.575 30.113 29.700 -0.269 0.000 1.041 83 E HN 0.424 nan 8.360 nan 0.000 0.414 84 V N 1.742 121.521 119.914 -0.225 0.000 3.471 84 V HA 0.501 4.616 4.120 -0.008 0.000 0.258 84 V C 0.464 176.475 176.094 -0.138 0.000 1.192 84 V CA 0.600 62.820 62.300 -0.134 0.000 1.116 84 V CB -0.063 31.706 31.823 -0.091 0.000 0.792 84 V HN 0.546 nan 8.190 nan 0.000 0.459 85 A N 0.063 122.770 122.820 -0.189 0.000 2.612 85 A HA 0.776 5.091 4.320 -0.008 0.000 0.293 85 A C -1.005 176.490 177.584 -0.149 0.000 1.075 85 A CA -0.646 51.309 52.037 -0.136 0.000 0.680 85 A CB 1.833 20.773 19.000 -0.100 0.000 1.279 85 A HN 0.347 nan 8.150 nan 0.000 0.411 86 K N 0.838 121.182 120.400 -0.093 0.000 2.482 86 K HA 0.689 5.004 4.320 -0.008 0.000 0.251 86 K C -2.062 174.521 176.600 -0.028 0.000 0.936 86 K CA -0.460 55.785 56.287 -0.069 0.000 0.791 86 K CB 2.216 34.669 32.500 -0.079 0.000 1.213 86 K HN 0.584 nan 8.250 nan 0.000 0.428 87 V N 4.196 124.113 119.914 0.005 0.000 2.482 87 V HA 0.320 4.435 4.120 -0.008 0.000 0.295 87 V C -0.616 175.501 176.094 0.038 0.000 1.026 87 V CA -0.964 61.351 62.300 0.024 0.000 0.856 87 V CB 1.655 33.505 31.823 0.044 0.000 1.001 87 V HN 0.569 nan 8.190 nan 0.000 0.424 88 V N 4.477 124.406 119.914 0.025 0.000 2.465 88 V HA 0.910 5.025 4.120 -0.008 0.000 0.279 88 V C 0.766 176.882 176.094 0.036 0.000 1.045 88 V CA 0.796 63.113 62.300 0.028 0.000 0.938 88 V CB 0.802 32.632 31.823 0.012 0.000 0.986 88 V HN 1.354 nan 8.190 nan 0.000 0.467 89 G N 3.991 112.817 108.800 0.045 0.000 2.619 89 G HA2 0.275 4.230 3.960 -0.008 0.000 0.686 89 G HA3 0.275 4.230 3.960 -0.008 0.000 0.686 89 G C -0.241 174.689 174.900 0.051 0.000 1.256 89 G CA -0.432 44.692 45.100 0.041 0.000 0.826 89 G HN 1.535 nan 8.290 nan 0.000 0.619 90 A N 1.096 123.941 122.820 0.041 0.000 2.915 90 A HA 0.571 4.886 4.320 -0.008 0.000 0.292 90 A C 0.485 178.100 177.584 0.053 0.000 1.632 90 A CA -0.293 51.770 52.037 0.044 0.000 1.337 90 A CB -0.392 18.620 19.000 0.020 0.000 1.111 90 A HN 0.615 nan 8.150 nan 0.000 0.569 91 N N 3.941 122.685 118.700 0.074 0.000 2.776 91 N HA 0.208 4.943 4.740 -0.008 0.000 0.245 91 N C -2.311 173.271 175.510 0.119 0.000 1.121 91 N CA -1.202 51.894 53.050 0.077 0.000 0.852 91 N CB 1.819 40.342 38.487 0.059 0.000 1.142 91 N HN 0.281 nan 8.380 nan 0.000 0.514 92 P HA -0.132 nan 4.420 nan 0.000 0.215 92 P C 1.176 178.622 177.300 0.243 0.000 1.153 92 P CA 1.104 64.365 63.100 0.269 0.000 0.853 92 P CB 0.478 32.323 31.700 0.241 0.000 0.788 93 A N 0.382 123.282 122.820 0.132 0.000 1.898 93 A HA -0.032 4.283 4.320 -0.008 0.000 0.216 93 A C 2.482 180.080 177.584 0.024 0.000 1.181 93 A CA 2.125 54.198 52.037 0.061 0.000 0.620 93 A CB -1.541 17.485 19.000 0.044 0.000 0.819 93 A HN 0.215 nan 8.150 nan 0.000 0.442 94 A N 0.053 122.897 122.820 0.041 0.000 1.908 94 A HA -0.112 4.203 4.320 -0.008 0.000 0.218 94 A C 2.110 179.706 177.584 0.019 0.000 1.181 94 A CA 1.627 53.678 52.037 0.022 0.000 0.627 94 A CB -0.631 18.387 19.000 0.030 0.000 0.818 94 A HN 0.500 nan 8.150 nan 0.000 0.445 95 I N -0.653 119.963 120.570 0.077 0.000 2.179 95 I HA -0.259 3.906 4.170 -0.008 0.000 0.242 95 I C 2.522 178.624 176.117 -0.027 0.000 1.088 95 I CA 1.894 63.259 61.300 0.109 0.000 1.357 95 I CB -0.249 37.920 38.000 0.281 0.000 1.051 95 I HN 0.344 nan 8.210 nan 0.000 0.409 96 K N 0.427 120.719 120.400 -0.180 0.000 2.032 96 K HA -0.232 4.083 4.320 -0.008 0.000 0.209 96 K C 2.254 178.661 176.600 -0.320 0.000 1.048 96 K CA 1.432 57.393 56.287 -0.544 0.000 0.927 96 K CB 0.048 32.151 32.500 -0.661 0.000 0.712 96 K HN 0.206 nan 8.250 nan 0.000 0.441 97 Q N -0.254 119.442 119.800 -0.174 0.000 2.172 97 Q HA -0.037 4.298 4.340 -0.008 0.000 0.200 97 Q C 2.017 177.937 176.000 -0.134 0.000 0.964 97 Q CA 1.269 56.995 55.803 -0.129 0.000 0.855 97 Q CB -0.162 28.535 28.738 -0.068 0.000 0.918 97 Q HN 0.414 nan 8.270 nan 0.000 0.444 98 A N 0.839 123.589 122.820 -0.116 0.000 1.933 98 A HA -0.136 4.179 4.320 -0.008 0.000 0.218 98 A C 2.168 179.654 177.584 -0.165 0.000 1.175 98 A CA 1.011 52.983 52.037 -0.109 0.000 0.628 98 A CB -0.581 18.377 19.000 -0.070 0.000 0.814 98 A HN 0.300 nan 8.150 nan 0.000 0.444 99 I N -0.285 120.142 120.570 -0.237 0.000 2.202 99 I HA -0.259 3.906 4.170 -0.008 0.000 0.242 99 I C 2.982 178.798 176.117 -0.503 0.000 1.091 99 I CA 1.055 62.135 61.300 -0.367 0.000 1.368 99 I CB -0.368 37.375 38.000 -0.428 0.000 1.058 99 I HN 0.340 nan 8.210 nan 0.000 0.410 100 A N 0.759 123.245 122.820 -0.558 0.000 1.940 100 A HA -0.189 4.126 4.320 -0.008 0.000 0.219 100 A C 2.482 179.975 177.584 -0.151 0.000 1.176 100 A CA 1.929 53.752 52.037 -0.356 0.000 0.631 100 A CB -0.837 18.084 19.000 -0.132 0.000 0.814 100 A HN 0.451 nan 8.150 nan 0.000 0.446 101 A N -0.650 122.089 122.820 -0.136 0.000 2.067 101 A HA -0.094 4.221 4.320 -0.008 0.000 0.219 101 A C 1.615 179.156 177.584 -0.071 0.000 1.158 101 A CA 1.693 53.682 52.037 -0.080 0.000 0.661 101 A CB -0.442 18.516 19.000 -0.071 0.000 0.801 101 A HN 0.662 nan 8.150 nan 0.000 0.452 102 N N -1.430 117.211 118.700 -0.099 0.000 2.210 102 N HA 0.380 5.115 4.740 -0.008 0.000 0.203 102 N C 0.595 176.069 175.510 -0.061 0.000 1.175 102 N CA 0.423 53.428 53.050 -0.075 0.000 0.894 102 N CB 0.391 38.827 38.487 -0.086 0.000 1.041 102 N HN 0.416 nan 8.380 nan 0.000 0.506 103 A N 0.000 122.776 122.820 -0.074 0.000 2.254 103 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 103 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 103 A CB 0.000 19.021 19.000 0.035 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486