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 3gzf_1_D DATA FIRST_RESID 1 DATA SEQUENCE LFEGDKFVGS FESAAMGTFV IDMRSYETLV NSTSLDRIKS YANSFNKYKY DATA SEQUENCE YTGSMGEADY RMACYAHLGK ALMDYSVSRN DKLYTPPTVS V 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.315 176.870 -0.925 0.000 1.165 1 L CA 0.000 54.470 54.840 -0.616 0.000 0.813 1 L CB 0.000 41.820 42.059 -0.398 0.000 0.961 2 F N 1.791 121.604 119.950 -0.228 0.000 2.508 2 F HA 0.503 5.030 4.527 -0.001 0.000 0.325 2 F C 0.617 176.347 175.800 -0.117 0.000 1.090 2 F CA -0.792 57.111 58.000 -0.162 0.000 0.945 2 F CB 1.597 40.562 39.000 -0.059 0.000 1.156 2 F HN -0.055 nan 8.300 nan 0.000 0.463 3 E N 2.068 122.308 120.200 0.067 0.000 2.129 3 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 3 E C 0.619 177.264 176.600 0.075 0.000 0.900 3 E CA -0.278 56.146 56.400 0.041 0.000 0.755 3 E CB 1.230 30.923 29.700 -0.011 0.000 1.117 3 E HN 0.826 nan 8.360 nan 0.000 0.410 4 G N 5.153 113.991 108.800 0.064 0.000 2.620 4 G HA2 -0.428 3.531 3.960 -0.000 0.000 0.315 4 G HA3 -0.428 3.531 3.960 -0.000 0.000 0.315 4 G C 0.606 175.550 174.900 0.074 0.000 1.179 4 G CA 0.747 45.879 45.100 0.052 0.000 0.971 4 G HN 0.683 nan 8.290 nan 0.000 0.544 5 D N 0.951 121.403 120.400 0.087 0.000 2.449 5 D HA 0.159 4.799 4.640 -0.000 0.000 0.210 5 D C 0.965 177.379 176.300 0.191 0.000 1.094 5 D CA 1.151 55.203 54.000 0.086 0.000 0.846 5 D CB 0.068 40.898 40.800 0.050 0.000 1.003 5 D HN 0.771 nan 8.370 nan 0.000 0.504 6 K N -0.129 120.402 120.400 0.220 0.000 2.156 6 K HA 0.248 4.568 4.320 -0.000 0.000 0.254 6 K C -0.496 176.283 176.600 0.298 0.000 0.950 6 K CA -0.889 55.553 56.287 0.259 0.000 0.849 6 K CB 1.349 33.939 32.500 0.149 0.000 1.100 6 K HN -0.141 nan 8.250 nan 0.000 0.434 7 F N 3.146 123.153 119.950 0.094 0.000 2.518 7 F HA 0.163 4.690 4.527 -0.000 0.000 0.359 7 F C 0.083 175.718 175.800 -0.276 0.000 1.118 7 F CA 0.262 58.082 58.000 -0.300 0.000 1.287 7 F CB 0.954 39.781 39.000 -0.289 0.000 1.132 7 F HN 0.299 nan 8.300 nan 0.000 0.587 8 V N 5.049 124.227 119.914 -1.227 0.000 3.432 8 V HA 0.204 4.324 4.120 -0.000 0.000 0.290 8 V C 1.034 176.613 176.094 -0.858 0.000 1.591 8 V CA 0.355 62.236 62.300 -0.700 0.000 1.069 8 V CB 0.018 31.610 31.823 -0.384 0.000 0.892 8 V HN 1.036 nan 8.190 nan 0.000 0.436 9 G N 1.650 109.472 108.800 -1.630 0.000 2.559 9 G HA2 0.301 4.261 3.960 -0.000 0.000 0.235 9 G HA3 0.301 4.261 3.960 -0.000 0.000 0.235 9 G C 0.502 175.185 174.900 -0.361 0.000 1.266 9 G CA 0.757 45.308 45.100 -0.915 0.000 0.847 9 G HN 0.553 nan 8.290 nan 0.000 0.583 10 S N 0.660 116.230 115.700 -0.217 0.000 2.634 10 S HA 0.224 4.694 4.470 -0.000 0.000 0.261 10 S C 1.123 175.693 174.600 -0.050 0.000 1.271 10 S CA -0.291 57.861 58.200 -0.081 0.000 0.985 10 S CB 0.788 63.951 63.200 -0.063 0.000 0.968 10 S HN 0.620 nan 8.310 nan 0.000 0.568 11 F N 1.291 121.157 119.950 -0.140 0.000 2.171 11 F HA -0.004 4.523 4.527 -0.001 0.000 0.300 11 F C 2.025 177.676 175.800 -0.248 0.000 1.090 11 F CA 1.807 59.695 58.000 -0.187 0.000 1.293 11 F CB -0.392 38.488 39.000 -0.199 0.000 1.013 11 F HN 0.662 nan 8.300 nan 0.000 0.486 12 E N 0.102 120.245 120.200 -0.095 0.000 2.028 12 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 12 E C 2.399 178.977 176.600 -0.037 0.000 0.984 12 E CA 1.611 57.936 56.400 -0.124 0.000 0.800 12 E CB -0.614 29.075 29.700 -0.019 0.000 0.758 12 E HN 0.280 nan 8.360 nan 0.000 0.448 13 S N 0.992 116.653 115.700 -0.065 0.000 2.351 13 S HA -0.242 4.228 4.470 -0.000 0.000 0.220 13 S C 2.181 176.733 174.600 -0.080 0.000 1.035 13 S CA 1.162 59.324 58.200 -0.062 0.000 1.031 13 S CB -0.720 62.409 63.200 -0.117 0.000 0.928 13 S HN 0.408 nan 8.310 nan 0.000 0.433 14 A N 2.116 124.828 122.820 -0.180 0.000 1.915 14 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 14 A C 2.427 179.957 177.584 -0.089 0.000 1.198 14 A CA 2.266 54.185 52.037 -0.197 0.000 0.647 14 A CB -1.451 17.329 19.000 -0.366 0.000 0.825 14 A HN 0.621 nan 8.150 nan 0.000 0.456 15 A N -1.178 121.477 122.820 -0.276 0.000 1.986 15 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 15 A C 2.059 179.764 177.584 0.202 0.000 1.171 15 A CA 2.112 54.037 52.037 -0.187 0.000 0.640 15 A CB -0.467 18.433 19.000 -0.167 0.000 0.811 15 A HN 0.541 nan 8.150 nan 0.000 0.451 16 M N -1.150 118.552 119.600 0.170 0.000 2.465 16 M HA 0.155 4.635 4.480 -0.000 0.000 0.249 16 M C 1.208 177.626 176.300 0.197 0.000 1.130 16 M CA 0.712 56.122 55.300 0.184 0.000 1.067 16 M CB -0.613 32.061 32.600 0.123 0.000 1.394 16 M HN 0.329 nan 8.290 nan 0.000 0.483 17 G N 0.343 109.295 108.800 0.253 0.000 2.642 17 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 17 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 17 G C -0.971 174.159 174.900 0.383 0.000 1.345 17 G CA -0.212 45.043 45.100 0.258 0.000 1.043 17 G HN 0.116 nan 8.290 nan 0.000 0.528 18 T N 0.894 115.664 114.554 0.360 0.000 2.786 18 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 18 T C -1.129 173.904 174.700 0.556 0.000 0.992 18 T CA -0.050 62.262 62.100 0.354 0.000 0.954 18 T CB 0.395 69.374 68.868 0.185 0.000 0.934 18 T HN 0.593 nan 8.240 nan 0.000 0.440 19 F N 0.986 121.122 119.950 0.311 0.000 2.713 19 F HA 0.752 5.279 4.527 -0.001 0.000 0.311 19 F C -1.619 174.307 175.800 0.210 0.000 1.141 19 F CA -1.529 56.682 58.000 0.352 0.000 0.939 19 F CB 0.508 39.756 39.000 0.414 0.000 1.325 19 F HN 0.199 nan 8.300 nan 0.000 0.453 20 V N 3.217 123.175 119.914 0.072 0.000 2.498 20 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 20 V C 0.347 176.288 176.094 -0.254 0.000 1.048 20 V CA -0.472 61.745 62.300 -0.139 0.000 0.967 20 V CB 1.099 32.928 31.823 0.011 0.000 0.988 20 V HN 0.637 nan 8.190 nan 0.000 0.473 21 I N 6.168 126.485 120.570 -0.423 0.000 2.322 21 I HA 0.317 4.486 4.170 -0.000 0.000 0.292 21 I C -0.073 175.759 176.117 -0.474 0.000 1.060 21 I CA 0.037 61.093 61.300 -0.406 0.000 1.309 21 I CB 0.555 38.312 38.000 -0.406 0.000 1.415 21 I HN 0.826 nan 8.210 nan 0.000 0.492 22 D N 5.286 125.435 120.400 -0.418 0.000 2.732 22 D HA 0.232 4.872 4.640 -0.000 0.000 0.292 22 D C 0.718 176.830 176.300 -0.313 0.000 1.135 22 D CA -0.916 52.858 54.000 -0.376 0.000 1.071 22 D CB 0.522 41.266 40.800 -0.095 0.000 1.457 22 D HN 0.472 nan 8.370 nan 0.000 0.547 23 M N -1.099 118.493 119.600 -0.013 0.000 2.358 23 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 23 M C 1.264 177.645 176.300 0.134 0.000 1.064 23 M CA 1.094 56.492 55.300 0.163 0.000 1.093 23 M CB -0.152 32.562 32.600 0.189 0.000 1.401 23 M HN 0.160 nan 8.290 nan 0.000 0.440 24 R N 1.028 121.568 120.500 0.067 0.000 2.112 24 R HA 0.037 4.376 4.340 -0.000 0.000 0.216 24 R C 2.641 178.962 176.300 0.034 0.000 1.080 24 R CA 1.593 57.737 56.100 0.073 0.000 0.996 24 R CB -0.266 30.084 30.300 0.084 0.000 0.902 24 R HN 0.659 nan 8.270 nan 0.000 0.449 25 S N 0.040 115.707 115.700 -0.056 0.000 2.395 25 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 25 S C 1.946 176.410 174.600 -0.227 0.000 1.027 25 S CA 0.493 58.506 58.200 -0.311 0.000 0.965 25 S CB -0.644 62.238 63.200 -0.529 0.000 0.812 25 S HN 0.360 nan 8.310 nan 0.000 0.482 26 Y N 2.661 122.836 120.300 -0.208 0.000 2.128 26 Y HA -0.153 4.396 4.550 -0.001 0.000 0.284 26 Y C 2.620 178.509 175.900 -0.018 0.000 1.154 26 Y CA 2.089 60.128 58.100 -0.102 0.000 1.149 26 Y CB -0.508 37.929 38.460 -0.037 0.000 0.976 26 Y HN 0.424 nan 8.280 nan 0.000 0.505 27 E N -0.774 119.505 120.200 0.132 0.000 2.097 27 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 27 E C 1.843 178.419 176.600 -0.041 0.000 1.000 27 E CA 2.191 58.628 56.400 0.061 0.000 0.804 27 E CB -0.199 29.569 29.700 0.114 0.000 0.740 27 E HN 0.562 nan 8.360 nan 0.000 0.454 28 T N 1.521 116.058 114.554 -0.028 0.000 2.708 28 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 28 T C 1.984 176.663 174.700 -0.036 0.000 1.037 28 T CA 1.337 63.437 62.100 0.000 0.000 1.146 28 T CB -0.228 68.701 68.868 0.101 0.000 0.865 28 T HN 0.137 nan 8.240 nan 0.000 0.435 29 L N 0.580 121.738 121.223 -0.109 0.000 1.988 29 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 29 L C 2.759 179.553 176.870 -0.127 0.000 1.071 29 L CA 0.862 55.651 54.840 -0.085 0.000 0.744 29 L CB -0.781 41.212 42.059 -0.111 0.000 0.893 29 L HN 0.086 nan 8.230 nan 0.000 0.433 30 V N 0.317 120.060 119.914 -0.285 0.000 2.370 30 V HA -0.342 3.777 4.120 -0.000 0.000 0.252 30 V C 1.836 177.846 176.094 -0.140 0.000 1.068 30 V CA 1.861 63.997 62.300 -0.274 0.000 1.061 30 V CB -0.654 30.910 31.823 -0.432 0.000 0.656 30 V HN 0.513 nan 8.190 nan 0.000 0.455 31 N N -0.268 118.370 118.700 -0.103 0.000 2.336 31 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 31 N C 1.211 176.695 175.510 -0.044 0.000 1.113 31 N CA 0.955 53.971 53.050 -0.057 0.000 0.858 31 N CB 0.473 38.940 38.487 -0.034 0.000 0.970 31 N HN 0.661 nan 8.380 nan 0.000 0.471 32 S N -2.073 113.599 115.700 -0.046 0.000 2.952 32 S HA 0.243 4.713 4.470 -0.000 0.000 0.251 32 S C 0.758 175.336 174.600 -0.036 0.000 1.021 32 S CA -0.479 57.702 58.200 -0.032 0.000 1.067 32 S CB 0.554 63.745 63.200 -0.016 0.000 1.002 32 S HN -0.046 nan 8.310 nan 0.000 0.574 33 T N 0.899 115.417 114.554 -0.060 0.000 3.051 33 T HA 0.260 4.610 4.350 -0.000 0.000 0.254 33 T C 0.987 175.617 174.700 -0.118 0.000 0.916 33 T CA 0.542 62.590 62.100 -0.087 0.000 0.894 33 T CB 0.433 69.241 68.868 -0.099 0.000 1.251 33 T HN 0.560 nan 8.240 nan 0.000 0.517 34 S N 1.975 117.613 115.700 -0.103 0.000 2.495 34 S HA 0.442 4.911 4.470 -0.000 0.000 0.273 34 S C 1.376 175.910 174.600 -0.110 0.000 1.156 34 S CA -0.630 57.510 58.200 -0.099 0.000 1.032 34 S CB -0.219 62.935 63.200 -0.076 0.000 1.160 34 S HN -0.029 nan 8.310 nan 0.000 0.489 35 L N 1.635 122.805 121.223 -0.088 0.000 2.151 35 L HA -0.222 4.118 4.340 -0.000 0.000 0.219 35 L C 1.837 178.669 176.870 -0.064 0.000 1.083 35 L CA 2.098 56.901 54.840 -0.061 0.000 0.782 35 L CB -1.451 40.591 42.059 -0.027 0.000 0.891 35 L HN 0.670 nan 8.230 nan 0.000 0.439 36 D N -1.254 119.097 120.400 -0.080 0.000 2.084 36 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 36 D C 2.325 178.535 176.300 -0.150 0.000 0.985 36 D CA 1.036 54.981 54.000 -0.092 0.000 0.826 36 D CB -0.035 40.715 40.800 -0.084 0.000 0.978 36 D HN 0.332 nan 8.370 nan 0.000 0.456 37 R N 0.332 120.709 120.500 -0.206 0.000 2.096 37 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 37 R C 2.580 178.659 176.300 -0.369 0.000 1.139 37 R CA 0.844 56.727 56.100 -0.361 0.000 0.952 37 R CB -0.498 29.572 30.300 -0.383 0.000 0.854 37 R HN 0.293 nan 8.270 nan 0.000 0.436 38 I N 1.019 121.459 120.570 -0.217 0.000 2.163 38 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 38 I C 2.516 178.642 176.117 0.014 0.000 1.085 38 I CA 1.476 62.728 61.300 -0.079 0.000 1.347 38 I CB -0.373 37.612 38.000 -0.026 0.000 1.044 38 I HN 0.181 nan 8.210 nan 0.000 0.408 39 K N 0.726 121.113 120.400 -0.022 0.000 2.009 39 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 39 K C 2.398 179.001 176.600 0.006 0.000 1.049 39 K CA 2.132 58.424 56.287 0.009 0.000 0.929 39 K CB -0.333 32.162 32.500 -0.008 0.000 0.714 39 K HN 0.437 nan 8.250 nan 0.000 0.440 40 S N 0.570 116.224 115.700 -0.077 0.000 2.365 40 S HA -0.242 4.228 4.470 -0.000 0.000 0.221 40 S C 2.066 176.671 174.600 0.008 0.000 1.037 40 S CA 1.420 59.567 58.200 -0.089 0.000 1.060 40 S CB -0.900 62.171 63.200 -0.214 0.000 0.974 40 S HN 0.244 nan 8.310 nan 0.000 0.427 41 Y N 2.700 123.015 120.300 0.026 0.000 2.096 41 Y HA -0.184 4.365 4.550 -0.001 0.000 0.278 41 Y C 3.158 179.163 175.900 0.176 0.000 1.192 41 Y CA 0.612 58.780 58.100 0.113 0.000 1.143 41 Y CB -1.484 37.026 38.460 0.083 0.000 0.963 41 Y HN 0.451 nan 8.280 nan 0.000 0.505 42 A N 0.176 123.175 122.820 0.299 0.000 1.917 42 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 42 A C 2.277 179.995 177.584 0.223 0.000 1.182 42 A CA 2.034 54.206 52.037 0.223 0.000 0.633 42 A CB -1.055 18.024 19.000 0.132 0.000 0.819 42 A HN 0.556 nan 8.150 nan 0.000 0.448 43 N N 0.975 119.778 118.700 0.172 0.000 2.036 43 N HA -0.207 4.533 4.740 -0.000 0.000 0.199 43 N C 1.738 177.364 175.510 0.194 0.000 1.036 43 N CA 2.631 55.769 53.050 0.147 0.000 0.870 43 N CB -0.549 37.995 38.487 0.096 0.000 1.055 43 N HN 0.525 nan 8.380 nan 0.000 0.436 44 S N -0.973 114.875 115.700 0.247 0.000 2.653 44 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 44 S C 1.816 176.607 174.600 0.319 0.000 0.970 44 S CA 0.036 58.400 58.200 0.273 0.000 0.947 44 S CB -1.048 62.388 63.200 0.393 0.000 0.771 44 S HN 0.424 nan 8.310 nan 0.000 0.538 45 F N 3.343 123.384 119.950 0.150 0.000 2.095 45 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 45 F C 2.135 177.934 175.800 -0.003 0.000 1.104 45 F CA 1.759 59.792 58.000 0.056 0.000 1.232 45 F CB -0.388 38.594 39.000 -0.031 0.000 0.987 45 F HN 0.215 nan 8.300 nan 0.000 0.475 46 N N 0.739 119.441 118.700 0.003 0.000 2.289 46 N HA -0.159 4.580 4.740 -0.000 0.000 0.184 46 N C 1.625 177.025 175.510 -0.183 0.000 1.016 46 N CA 1.189 54.164 53.050 -0.125 0.000 0.872 46 N CB -0.282 38.216 38.487 0.018 0.000 0.973 46 N HN 0.463 nan 8.380 nan 0.000 0.433 47 K N -0.281 120.026 120.400 -0.155 0.000 2.147 47 K HA -0.124 4.195 4.320 -0.000 0.000 0.205 47 K C 0.935 177.313 176.600 -0.370 0.000 1.049 47 K CA 1.133 57.243 56.287 -0.295 0.000 0.936 47 K CB -0.047 32.205 32.500 -0.413 0.000 0.722 47 K HN 0.378 nan 8.250 nan 0.000 0.446 48 Y N -0.060 120.173 120.300 -0.111 0.000 2.426 48 Y HA 0.128 4.678 4.550 -0.001 0.000 0.249 48 Y C 1.987 177.734 175.900 -0.256 0.000 1.103 48 Y CA -0.401 57.678 58.100 -0.036 0.000 1.256 48 Y CB 0.520 39.006 38.460 0.042 0.000 1.208 48 Y HN -0.122 nan 8.280 nan 0.000 0.519 49 K N 0.524 120.520 120.400 -0.674 0.000 2.107 49 K HA -0.229 4.091 4.320 -0.000 0.000 0.211 49 K C -0.124 175.917 176.600 -0.932 0.000 1.049 49 K CA 2.189 57.776 56.287 -1.167 0.000 0.927 49 K CB -0.123 31.481 32.500 -1.493 0.000 0.714 49 K HN 0.378 nan 8.250 nan 0.000 0.452 50 Y N -1.938 118.342 120.300 -0.033 0.000 2.738 50 Y HA 0.172 4.722 4.550 -0.000 0.000 0.249 50 Y C -0.876 175.073 175.900 0.082 0.000 1.153 50 Y CA -1.323 56.794 58.100 0.030 0.000 1.165 50 Y CB -0.663 37.793 38.460 -0.006 0.000 1.235 50 Y HN -0.006 nan 8.280 nan 0.000 0.559 51 Y N 2.228 122.559 120.300 0.051 0.000 3.036 51 Y HA -0.039 4.511 4.550 -0.001 0.000 0.354 51 Y C 0.501 176.439 175.900 0.064 0.000 1.267 51 Y CA 1.091 59.220 58.100 0.048 0.000 1.606 51 Y CB 0.490 39.040 38.460 0.149 0.000 1.164 51 Y HN 0.176 nan 8.280 nan 0.000 0.587 52 T N 4.768 119.310 114.554 -0.020 0.000 2.921 52 T HA 0.688 5.037 4.350 -0.000 0.000 0.297 52 T C -0.287 174.374 174.700 -0.065 0.000 1.013 52 T CA 0.306 62.450 62.100 0.075 0.000 0.990 52 T CB 0.853 69.741 68.868 0.033 0.000 1.023 52 T HN 1.404 nan 8.240 nan 0.000 0.447 53 G N 2.392 111.266 108.800 0.122 0.000 2.293 53 G HA2 0.260 4.220 3.960 -0.000 0.000 0.282 53 G HA3 0.260 4.220 3.960 -0.000 0.000 0.282 53 G C -0.532 174.526 174.900 0.262 0.000 1.299 53 G CA -0.147 45.013 45.100 0.100 0.000 1.018 53 G HN 1.577 nan 8.290 nan 0.000 0.478 54 S N -0.462 115.362 115.700 0.207 0.000 2.513 54 S HA 0.693 5.162 4.470 -0.000 0.000 0.276 54 S C 0.310 175.077 174.600 0.279 0.000 1.254 54 S CA -0.346 57.973 58.200 0.199 0.000 1.053 54 S CB 1.002 64.273 63.200 0.118 0.000 0.958 54 S HN 0.680 nan 8.310 nan 0.000 0.491 55 M N 3.746 123.453 119.600 0.178 0.000 2.144 55 M HA 0.398 4.877 4.480 -0.000 0.000 0.356 55 M C 1.060 177.419 176.300 0.099 0.000 1.217 55 M CA -0.458 54.908 55.300 0.110 0.000 1.087 55 M CB 1.259 33.831 32.600 -0.046 0.000 1.609 55 M HN 0.977 nan 8.290 nan 0.000 0.467 56 G N 1.398 110.266 108.800 0.115 0.000 2.570 56 G HA2 0.083 4.043 3.960 -0.000 0.000 0.276 56 G HA3 0.083 4.043 3.960 -0.000 0.000 0.276 56 G C 0.491 175.430 174.900 0.064 0.000 1.346 56 G CA -0.331 44.820 45.100 0.085 0.000 1.034 56 G HN 0.828 nan 8.290 nan 0.000 0.512 57 E N -0.595 119.636 120.200 0.052 0.000 1.891 57 E HA -0.232 4.118 4.350 -0.000 0.000 0.221 57 E C 2.459 179.074 176.600 0.026 0.000 0.927 57 E CA 1.907 58.327 56.400 0.033 0.000 0.909 57 E CB -0.452 29.268 29.700 0.033 0.000 0.807 57 E HN 0.840 nan 8.360 nan 0.000 0.591 58 A N 0.544 123.377 122.820 0.021 0.000 1.290 58 A HA -0.402 3.918 4.320 -0.000 0.000 0.257 58 A C 1.622 179.205 177.584 -0.002 0.000 1.522 58 A CA 2.797 54.852 52.037 0.029 0.000 1.094 58 A CB -2.246 16.791 19.000 0.061 0.000 1.470 58 A HN 0.657 nan 8.150 nan 0.000 0.723 59 D N -2.547 117.859 120.400 0.010 0.000 2.162 59 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 59 D C 1.599 177.765 176.300 -0.223 0.000 0.967 59 D CA 1.400 55.374 54.000 -0.044 0.000 0.840 59 D CB -0.396 40.401 40.800 -0.006 0.000 0.972 59 D HN 0.712 nan 8.370 nan 0.000 0.482 60 Y N 2.002 122.150 120.300 -0.254 0.000 2.040 60 Y HA -0.314 4.236 4.550 -0.000 0.000 0.275 60 Y C 2.660 178.334 175.900 -0.377 0.000 1.171 60 Y CA 2.085 60.013 58.100 -0.287 0.000 1.123 60 Y CB -0.007 38.335 38.460 -0.198 0.000 0.963 60 Y HN -0.188 nan 8.280 nan 0.000 0.493 61 R N -0.574 119.873 120.500 -0.087 0.000 2.094 61 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 61 R C 2.178 177.963 176.300 -0.860 0.000 1.137 61 R CA 2.260 58.066 56.100 -0.490 0.000 0.943 61 R CB -0.297 29.734 30.300 -0.447 0.000 0.850 61 R HN 0.371 nan 8.270 nan 0.000 0.433 62 M N -0.115 119.145 119.600 -0.567 0.000 2.149 62 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 62 M C 2.406 178.251 176.300 -0.759 0.000 1.064 62 M CA 1.687 56.707 55.300 -0.467 0.000 1.102 62 M CB -1.177 31.282 32.600 -0.236 0.000 1.369 62 M HN 0.280 nan 8.290 nan 0.000 0.408 63 A N 0.174 122.383 122.820 -1.019 0.000 1.859 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 63 A C 2.578 179.987 177.584 -0.291 0.000 1.198 63 A CA 2.178 53.697 52.037 -0.862 0.000 0.629 63 A CB -1.420 17.158 19.000 -0.704 0.000 0.830 63 A HN 0.574 nan 8.150 nan 0.000 0.446 64 C N -1.804 117.308 119.300 -0.313 0.000 2.393 64 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 64 C C 2.547 177.630 174.990 0.156 0.000 1.215 64 C CA 0.976 59.959 59.018 -0.058 0.000 1.743 64 C CB -1.905 25.804 27.740 -0.052 0.000 2.044 64 C HN 0.698 nan 8.230 nan 0.000 0.464 65 Y N 1.124 121.376 120.300 -0.081 0.000 2.151 65 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 65 Y C 2.757 178.708 175.900 0.084 0.000 1.166 65 Y CA 0.759 58.796 58.100 -0.105 0.000 1.163 65 Y CB -0.619 37.605 38.460 -0.393 0.000 0.974 65 Y HN 0.362 nan 8.280 nan 0.000 0.511 66 A N -0.148 122.849 122.820 0.295 0.000 1.902 66 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 66 A C 1.820 179.670 177.584 0.444 0.000 1.181 66 A CA 1.588 53.864 52.037 0.397 0.000 0.623 66 A CB -0.997 18.231 19.000 0.380 0.000 0.818 66 A HN 0.515 nan 8.150 nan 0.000 0.443 67 H N -1.104 118.174 119.070 0.347 0.000 2.357 67 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 67 H C 2.141 177.666 175.328 0.328 0.000 1.082 67 H CA 1.431 57.729 56.048 0.418 0.000 1.342 67 H CB -0.175 29.796 29.762 0.348 0.000 1.389 67 H HN 0.377 nan 8.280 nan 0.000 0.511 68 L N 1.228 122.651 121.223 0.332 0.000 2.046 68 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 68 L C 2.376 179.311 176.870 0.109 0.000 1.077 68 L CA 1.845 56.629 54.840 -0.094 0.000 0.747 68 L CB -1.457 40.222 42.059 -0.632 0.000 0.896 68 L HN 0.241 nan 8.230 nan 0.000 0.432 69 G N 0.165 109.158 108.800 0.322 0.000 2.553 69 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 69 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 69 G C 1.743 176.751 174.900 0.180 0.000 1.195 69 G CA 1.022 46.342 45.100 0.367 0.000 0.779 69 G HN 0.402 nan 8.290 nan 0.000 0.577 70 K N 0.543 120.978 120.400 0.058 0.000 2.032 70 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 70 K C 2.937 179.490 176.600 -0.079 0.000 1.048 70 K CA 1.324 57.517 56.287 -0.156 0.000 0.927 70 K CB -0.418 31.651 32.500 -0.717 0.000 0.712 70 K HN 0.224 nan 8.250 nan 0.000 0.441 71 A N 1.711 124.524 122.820 -0.012 0.000 1.884 71 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 71 A C 2.216 179.859 177.584 0.099 0.000 1.197 71 A CA 1.831 53.898 52.037 0.051 0.000 0.637 71 A CB -0.901 18.185 19.000 0.142 0.000 0.827 71 A HN 0.341 nan 8.150 nan 0.000 0.450 72 L N -1.380 119.928 121.223 0.142 0.000 2.012 72 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 72 L C 2.881 179.932 176.870 0.302 0.000 1.073 72 L CA 1.528 56.535 54.840 0.277 0.000 0.748 72 L CB -0.584 41.646 42.059 0.285 0.000 0.891 72 L HN 0.359 nan 8.230 nan 0.000 0.431 73 M N -0.593 119.118 119.600 0.184 0.000 2.149 73 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 73 M C 1.889 178.222 176.300 0.055 0.000 1.064 73 M CA 1.577 56.950 55.300 0.122 0.000 1.102 73 M CB -1.224 31.416 32.600 0.066 0.000 1.369 73 M HN 0.258 nan 8.290 nan 0.000 0.408 74 D N -0.983 119.436 120.400 0.031 0.000 2.117 74 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 74 D C 1.940 178.238 176.300 -0.003 0.000 0.987 74 D CA 1.170 55.168 54.000 -0.004 0.000 0.829 74 D CB -0.568 40.223 40.800 -0.015 0.000 0.961 74 D HN 0.476 nan 8.370 nan 0.000 0.460 75 Y N 2.015 122.271 120.300 -0.074 0.000 2.274 75 Y HA -0.259 4.291 4.550 0.000 0.000 0.290 75 Y C 2.484 178.229 175.900 -0.259 0.000 1.145 75 Y CA 1.966 59.975 58.100 -0.151 0.000 1.203 75 Y CB -0.024 38.343 38.460 -0.155 0.000 0.984 75 Y HN -0.017 nan 8.280 nan 0.000 0.533 76 S N -1.305 114.225 115.700 -0.282 0.000 2.383 76 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 76 S C 1.901 176.305 174.600 -0.327 0.000 1.026 76 S CA 1.242 59.198 58.200 -0.405 0.000 0.981 76 S CB -1.001 62.178 63.200 -0.035 0.000 0.818 76 S HN 0.255 nan 8.310 nan 0.000 0.472 77 V N 1.991 121.781 119.914 -0.208 0.000 2.283 77 V HA 0.036 4.156 4.120 -0.000 0.000 0.243 77 V C 1.418 177.390 176.094 -0.205 0.000 1.039 77 V CA 1.579 63.784 62.300 -0.158 0.000 1.016 77 V CB -0.595 31.173 31.823 -0.092 0.000 0.650 77 V HN 0.809 nan 8.190 nan 0.000 0.449 78 S N 0.525 116.086 115.700 -0.231 0.000 2.640 78 S HA 0.388 4.858 4.470 -0.000 0.000 0.320 78 S C 0.016 174.412 174.600 -0.339 0.000 1.097 78 S CA -0.807 57.265 58.200 -0.213 0.000 1.092 78 S CB 1.263 64.394 63.200 -0.115 0.000 0.988 78 S HN 0.293 nan 8.310 nan 0.000 0.470 79 R N 3.032 123.284 120.500 -0.414 0.000 4.980 79 R HA 0.110 4.450 4.340 -0.000 0.000 0.190 79 R C -0.836 175.356 176.300 -0.180 0.000 2.095 79 R CA 0.118 55.821 56.100 -0.661 0.000 1.717 79 R CB -1.788 28.239 30.300 -0.456 0.000 1.337 79 R HN 0.692 nan 8.270 nan 0.000 0.820 80 N N 1.492 120.185 118.700 -0.012 0.000 2.420 80 N HA 0.050 4.789 4.740 -0.000 0.000 0.249 80 N C -0.842 174.835 175.510 0.278 0.000 1.033 80 N CA -0.495 52.638 53.050 0.139 0.000 0.944 80 N CB 0.833 39.354 38.487 0.057 0.000 1.113 80 N HN -0.008 nan 8.380 nan 0.000 0.502 81 D N 2.209 122.732 120.400 0.205 0.000 2.571 81 D HA -0.043 4.597 4.640 -0.000 0.000 0.231 81 D C 0.170 176.476 176.300 0.010 0.000 1.133 81 D CA 1.077 55.105 54.000 0.046 0.000 0.862 81 D CB 0.551 41.366 40.800 0.025 0.000 1.179 81 D HN 0.455 nan 8.370 nan 0.000 0.474 82 K N 1.446 121.810 120.400 -0.060 0.000 2.557 82 K HA 0.337 4.657 4.320 -0.000 0.000 0.261 82 K C -1.616 174.918 176.600 -0.111 0.000 0.932 82 K CA -0.871 55.385 56.287 -0.051 0.000 0.829 82 K CB 1.396 33.889 32.500 -0.012 0.000 1.358 82 K HN 0.188 nan 8.250 nan 0.000 0.430 83 L N 4.135 125.305 121.223 -0.087 0.000 2.331 83 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 83 L C -1.238 175.550 176.870 -0.136 0.000 1.106 83 L CA 0.166 54.937 54.840 -0.115 0.000 0.824 83 L CB 0.348 42.366 42.059 -0.068 0.000 1.142 83 L HN 0.612 nan 8.230 nan 0.000 0.443 84 Y N 4.215 124.288 120.300 -0.378 0.000 2.342 84 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 84 Y C -0.254 175.557 175.900 -0.148 0.000 1.067 84 Y CA -0.212 57.692 58.100 -0.327 0.000 1.128 84 Y CB 1.261 39.363 38.460 -0.597 0.000 1.200 84 Y HN 0.810 nan 8.280 nan 0.000 0.464 85 T N 4.450 118.429 114.554 -0.958 0.000 2.903 85 T HA 0.573 4.923 4.350 -0.000 0.000 0.299 85 T C -3.038 171.123 174.700 -0.898 0.000 1.093 85 T CA -2.310 59.408 62.100 -0.636 0.000 1.002 85 T CB 1.845 70.541 68.868 -0.287 0.000 1.127 85 T HN 0.332 nan 8.240 nan 0.000 0.488 86 P HA 0.328 nan 4.420 nan 0.000 0.272 86 P C -2.271 174.869 177.300 -0.267 0.000 1.230 86 P CA -1.087 61.871 63.100 -0.237 0.000 0.788 86 P CB -0.438 31.248 31.700 -0.023 0.000 0.949 87 P HA 0.071 nan 4.420 nan 0.000 0.272 87 P C -0.505 176.647 177.300 -0.246 0.000 1.240 87 P CA 0.062 62.936 63.100 -0.376 0.000 0.791 87 P CB 0.213 31.424 31.700 -0.815 0.000 0.978 88 T N 0.776 115.230 114.554 -0.167 0.000 2.794 88 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 88 T C -0.013 174.615 174.700 -0.120 0.000 0.949 88 T CA -0.075 61.963 62.100 -0.103 0.000 1.101 88 T CB 0.024 68.865 68.868 -0.046 0.000 0.905 88 T HN 0.067 nan 8.240 nan 0.000 0.516 89 V N 5.217 125.071 119.914 -0.101 0.000 2.304 89 V HA 0.422 4.541 4.120 -0.000 0.000 0.278 89 V C 0.181 176.271 176.094 -0.006 0.000 1.018 89 V CA -0.667 61.574 62.300 -0.099 0.000 0.814 89 V CB 0.805 32.515 31.823 -0.189 0.000 1.021 89 V HN 1.043 nan 8.190 nan 0.000 0.440 90 S N 4.157 119.859 115.700 0.002 0.000 2.648 90 S HA 0.886 5.355 4.470 -0.000 0.000 0.305 90 S C -0.479 174.140 174.600 0.032 0.000 1.094 90 S CA -0.790 57.423 58.200 0.021 0.000 0.983 90 S CB 2.298 65.509 63.200 0.017 0.000 1.101 90 S HN 0.245 nan 8.310 nan 0.000 0.514 91 V N 0.000 119.933 119.914 0.032 0.000 2.409 91 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 91 V CA 0.000 62.321 62.300 0.035 0.000 1.235 91 V CB 0.000 31.843 31.823 0.032 0.000 1.184 91 V HN 0.000 nan 8.190 nan 0.000 0.556