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_C DATA FIRST_RESID 0 DATA SEQUENCE GLFEGDKFVG SFESAAMGTF VIDMRSYETL VNSTSLDRIK SYANSFNKYK DATA SEQUENCE YYTGSMGEAD YRMACYAHLG KALMDYSVSR NDKLYTPPTV SV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.853 174.900 -0.079 0.000 0.946 0 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 1 L N -0.428 120.790 121.223 -0.008 0.000 2.341 1 L HA 0.324 4.663 4.340 -0.001 0.000 0.214 1 L C 0.048 176.541 176.870 -0.627 0.000 1.115 1 L CA 0.766 55.431 54.840 -0.293 0.000 0.820 1 L CB -0.140 41.880 42.059 -0.066 0.000 0.944 1 L HN 0.339 nan 8.230 nan 0.000 0.452 2 F N -0.872 118.954 119.950 -0.206 0.000 2.546 2 F HA 0.395 4.922 4.527 -0.001 0.000 0.320 2 F C 0.137 175.866 175.800 -0.118 0.000 1.076 2 F CA -1.271 56.636 58.000 -0.155 0.000 0.928 2 F CB 1.413 40.384 39.000 -0.049 0.000 1.189 2 F HN -0.247 nan 8.300 nan 0.000 0.465 3 E N 1.352 121.581 120.200 0.049 0.000 2.182 3 E HA 0.505 4.854 4.350 -0.001 0.000 0.258 3 E C 0.604 177.245 176.600 0.068 0.000 0.879 3 E CA 0.033 56.451 56.400 0.030 0.000 0.754 3 E CB 0.930 30.612 29.700 -0.031 0.000 1.162 3 E HN 0.821 nan 8.360 nan 0.000 0.419 4 G N 5.089 113.932 108.800 0.071 0.000 2.602 4 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.310 4 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.310 4 G C 0.661 175.630 174.900 0.115 0.000 1.183 4 G CA 0.639 45.781 45.100 0.069 0.000 0.979 4 G HN 0.656 nan 8.290 nan 0.000 0.545 5 D N 0.958 121.434 120.400 0.126 0.000 2.449 5 D HA 0.158 4.797 4.640 -0.001 0.000 0.210 5 D C 0.979 177.437 176.300 0.264 0.000 1.094 5 D CA 1.166 55.258 54.000 0.153 0.000 0.846 5 D CB 0.055 40.909 40.800 0.090 0.000 1.003 5 D HN 0.768 nan 8.370 nan 0.000 0.504 6 K N -0.073 120.461 120.400 0.224 0.000 2.156 6 K HA 0.238 4.558 4.320 -0.001 0.000 0.254 6 K C -0.447 176.209 176.600 0.092 0.000 0.950 6 K CA -0.889 55.516 56.287 0.198 0.000 0.849 6 K CB 1.317 33.880 32.500 0.105 0.000 1.100 6 K HN -0.140 nan 8.250 nan 0.000 0.434 7 F N 3.208 123.043 119.950 -0.191 0.000 2.563 7 F HA 0.142 4.668 4.527 -0.001 0.000 0.363 7 F C 0.071 175.621 175.800 -0.417 0.000 1.123 7 F CA 0.309 57.924 58.000 -0.642 0.000 1.307 7 F CB 0.906 39.589 39.000 -0.529 0.000 1.115 7 F HN 0.299 nan 8.300 nan 0.000 0.592 8 V N 5.214 124.315 119.914 -1.354 0.000 3.432 8 V HA 0.210 4.329 4.120 -0.001 0.000 0.290 8 V C 0.989 176.541 176.094 -0.903 0.000 1.591 8 V CA 0.342 62.175 62.300 -0.778 0.000 1.069 8 V CB 0.012 31.580 31.823 -0.425 0.000 0.892 8 V HN 1.042 nan 8.190 nan 0.000 0.436 9 G N 1.526 109.319 108.800 -1.678 0.000 2.614 9 G HA2 0.328 4.288 3.960 -0.001 0.000 0.239 9 G HA3 0.328 4.288 3.960 -0.001 0.000 0.239 9 G C 0.499 175.175 174.900 -0.374 0.000 1.240 9 G CA 0.725 45.286 45.100 -0.900 0.000 0.842 9 G HN 0.541 nan 8.290 nan 0.000 0.584 10 S N 0.490 116.064 115.700 -0.211 0.000 2.634 10 S HA 0.211 4.681 4.470 -0.001 0.000 0.261 10 S C 1.129 175.702 174.600 -0.044 0.000 1.271 10 S CA -0.281 57.872 58.200 -0.078 0.000 0.985 10 S CB 0.751 63.916 63.200 -0.058 0.000 0.968 10 S HN 0.616 nan 8.310 nan 0.000 0.568 11 F N 1.260 121.128 119.950 -0.138 0.000 2.216 11 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 11 F C 2.021 177.672 175.800 -0.248 0.000 1.085 11 F CA 1.776 59.664 58.000 -0.186 0.000 1.326 11 F CB -0.379 38.503 39.000 -0.196 0.000 1.027 11 F HN 0.659 nan 8.300 nan 0.000 0.497 12 E N 0.066 120.211 120.200 -0.092 0.000 2.028 12 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 12 E C 2.400 178.983 176.600 -0.028 0.000 0.984 12 E CA 1.569 57.895 56.400 -0.124 0.000 0.800 12 E CB -0.607 29.084 29.700 -0.014 0.000 0.758 12 E HN 0.268 nan 8.360 nan 0.000 0.448 13 S N 0.978 116.647 115.700 -0.051 0.000 2.351 13 S HA -0.246 4.224 4.470 -0.001 0.000 0.220 13 S C 2.170 176.739 174.600 -0.052 0.000 1.035 13 S CA 1.178 59.353 58.200 -0.042 0.000 1.031 13 S CB -0.709 62.438 63.200 -0.088 0.000 0.928 13 S HN 0.408 nan 8.310 nan 0.000 0.433 14 A N 2.099 124.831 122.820 -0.147 0.000 1.884 14 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 14 A C 2.422 179.970 177.584 -0.062 0.000 1.197 14 A CA 2.256 54.197 52.037 -0.159 0.000 0.637 14 A CB -1.451 17.339 19.000 -0.350 0.000 0.827 14 A HN 0.622 nan 8.150 nan 0.000 0.450 15 A N -1.237 121.424 122.820 -0.264 0.000 2.032 15 A HA -0.167 4.153 4.320 -0.001 0.000 0.221 15 A C 2.007 179.719 177.584 0.214 0.000 1.165 15 A CA 2.078 54.008 52.037 -0.178 0.000 0.645 15 A CB -0.463 18.423 19.000 -0.190 0.000 0.807 15 A HN 0.544 nan 8.150 nan 0.000 0.453 16 M N -1.271 118.442 119.600 0.188 0.000 2.382 16 M HA 0.178 4.657 4.480 -0.001 0.000 0.247 16 M C 1.141 177.565 176.300 0.206 0.000 1.104 16 M CA 0.662 56.079 55.300 0.195 0.000 1.030 16 M CB -0.441 32.236 32.600 0.129 0.000 1.424 16 M HN 0.307 nan 8.290 nan 0.000 0.486 17 G N 0.434 109.397 108.800 0.272 0.000 2.671 17 G HA2 0.502 4.462 3.960 -0.001 0.000 0.275 17 G HA3 0.502 4.462 3.960 -0.001 0.000 0.275 17 G C -0.981 174.154 174.900 0.392 0.000 1.368 17 G CA -0.194 45.073 45.100 0.277 0.000 1.044 17 G HN 0.113 nan 8.290 nan 0.000 0.543 18 T N 0.894 115.668 114.554 0.368 0.000 2.786 18 T HA 0.591 4.941 4.350 -0.001 0.000 0.283 18 T C -1.172 173.851 174.700 0.539 0.000 0.992 18 T CA -0.057 62.250 62.100 0.344 0.000 0.954 18 T CB 0.403 69.371 68.868 0.168 0.000 0.934 18 T HN 0.608 nan 8.240 nan 0.000 0.440 19 F N 0.972 121.106 119.950 0.307 0.000 2.741 19 F HA 0.740 5.266 4.527 -0.002 0.000 0.311 19 F C -1.679 174.243 175.800 0.202 0.000 1.149 19 F CA -1.509 56.699 58.000 0.346 0.000 0.930 19 F CB 0.501 39.761 39.000 0.435 0.000 1.312 19 F HN 0.194 nan 8.300 nan 0.000 0.450 20 V N 3.312 123.261 119.914 0.059 0.000 2.461 20 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 20 V C 0.385 176.329 176.094 -0.250 0.000 1.047 20 V CA -0.505 61.707 62.300 -0.147 0.000 0.955 20 V CB 1.117 32.947 31.823 0.012 0.000 0.988 20 V HN 0.637 nan 8.190 nan 0.000 0.471 21 I N 6.288 126.599 120.570 -0.432 0.000 2.363 21 I HA 0.281 4.450 4.170 -0.001 0.000 0.292 21 I C -0.022 175.812 176.117 -0.470 0.000 1.075 21 I CA 0.048 61.112 61.300 -0.394 0.000 1.333 21 I CB 0.393 38.158 38.000 -0.390 0.000 1.415 21 I HN 0.808 nan 8.210 nan 0.000 0.502 22 D N 5.275 125.427 120.400 -0.413 0.000 2.758 22 D HA 0.235 4.875 4.640 -0.001 0.000 0.279 22 D C 0.732 176.841 176.300 -0.318 0.000 1.111 22 D CA -0.911 52.862 54.000 -0.377 0.000 1.109 22 D CB 0.487 41.231 40.800 -0.095 0.000 1.428 22 D HN 0.471 nan 8.370 nan 0.000 0.586 23 M N -1.084 118.509 119.600 -0.012 0.000 2.279 23 M HA 0.042 4.521 4.480 -0.001 0.000 0.264 23 M C 1.272 177.647 176.300 0.125 0.000 1.062 23 M CA 1.075 56.470 55.300 0.158 0.000 1.099 23 M CB -0.121 32.590 32.600 0.185 0.000 1.394 23 M HN 0.154 nan 8.290 nan 0.000 0.426 24 R N 1.086 121.621 120.500 0.059 0.000 2.100 24 R HA 0.030 4.369 4.340 -0.001 0.000 0.220 24 R C 2.676 178.986 176.300 0.016 0.000 1.091 24 R CA 1.579 57.715 56.100 0.060 0.000 0.986 24 R CB -0.338 30.003 30.300 0.068 0.000 0.888 24 R HN 0.663 nan 8.270 nan 0.000 0.444 25 S N 0.322 115.979 115.700 -0.072 0.000 2.371 25 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 25 S C 1.987 176.444 174.600 -0.238 0.000 1.029 25 S CA 0.662 58.669 58.200 -0.321 0.000 0.978 25 S CB -0.765 62.117 63.200 -0.529 0.000 0.833 25 S HN 0.352 nan 8.310 nan 0.000 0.466 26 Y N 2.666 122.834 120.300 -0.220 0.000 2.114 26 Y HA -0.211 4.338 4.550 -0.001 0.000 0.282 26 Y C 2.648 178.535 175.900 -0.020 0.000 1.165 26 Y CA 2.185 60.223 58.100 -0.104 0.000 1.148 26 Y CB -0.555 37.885 38.460 -0.034 0.000 0.972 26 Y HN 0.462 nan 8.280 nan 0.000 0.504 27 E N -0.886 119.390 120.200 0.126 0.000 2.070 27 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 27 E C 1.890 178.465 176.600 -0.042 0.000 1.004 27 E CA 2.235 58.670 56.400 0.058 0.000 0.805 27 E CB -0.214 29.548 29.700 0.104 0.000 0.744 27 E HN 0.556 nan 8.360 nan 0.000 0.451 28 T N 1.588 116.123 114.554 -0.030 0.000 2.708 28 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 28 T C 1.988 176.666 174.700 -0.038 0.000 1.037 28 T CA 1.423 63.521 62.100 -0.004 0.000 1.146 28 T CB -0.264 68.661 68.868 0.095 0.000 0.865 28 T HN 0.141 nan 8.240 nan 0.000 0.435 29 L N 0.556 121.715 121.223 -0.107 0.000 1.988 29 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 29 L C 2.772 179.564 176.870 -0.129 0.000 1.071 29 L CA 0.887 55.676 54.840 -0.085 0.000 0.744 29 L CB -0.778 41.215 42.059 -0.110 0.000 0.893 29 L HN 0.097 nan 8.230 nan 0.000 0.433 30 V N 0.264 120.008 119.914 -0.283 0.000 2.370 30 V HA -0.333 3.787 4.120 -0.001 0.000 0.252 30 V C 1.804 177.814 176.094 -0.140 0.000 1.068 30 V CA 1.832 63.969 62.300 -0.272 0.000 1.061 30 V CB -0.638 30.935 31.823 -0.416 0.000 0.656 30 V HN 0.513 nan 8.190 nan 0.000 0.455 31 N N -0.138 118.499 118.700 -0.105 0.000 2.383 31 N HA 0.011 4.750 4.740 -0.001 0.000 0.192 31 N C 1.095 176.577 175.510 -0.046 0.000 1.141 31 N CA 0.942 53.956 53.050 -0.059 0.000 0.851 31 N CB 0.464 38.929 38.487 -0.036 0.000 0.976 31 N HN 0.656 nan 8.380 nan 0.000 0.465 32 S N -2.098 113.573 115.700 -0.050 0.000 3.021 32 S HA 0.242 4.711 4.470 -0.001 0.000 0.252 32 S C 0.634 175.210 174.600 -0.040 0.000 0.996 32 S CA -0.515 57.663 58.200 -0.036 0.000 1.084 32 S CB 0.413 63.600 63.200 -0.022 0.000 1.021 32 S HN -0.033 nan 8.310 nan 0.000 0.566 33 T N 0.498 115.014 114.554 -0.064 0.000 3.074 33 T HA 0.273 4.623 4.350 -0.001 0.000 0.258 33 T C 0.944 175.570 174.700 -0.122 0.000 0.891 33 T CA 0.519 62.563 62.100 -0.093 0.000 0.867 33 T CB 0.523 69.326 68.868 -0.109 0.000 1.261 33 T HN 0.525 nan 8.240 nan 0.000 0.537 34 S N 1.697 117.335 115.700 -0.104 0.000 2.477 34 S HA 0.324 4.793 4.470 -0.001 0.000 0.261 34 S C 1.544 176.078 174.600 -0.111 0.000 1.197 34 S CA -0.482 57.657 58.200 -0.101 0.000 1.015 34 S CB -0.091 63.064 63.200 -0.076 0.000 1.077 34 S HN 0.002 nan 8.310 nan 0.000 0.505 35 L N 1.423 122.594 121.223 -0.087 0.000 2.171 35 L HA -0.169 4.170 4.340 -0.001 0.000 0.216 35 L C 1.857 178.688 176.870 -0.064 0.000 1.084 35 L CA 2.131 56.935 54.840 -0.061 0.000 0.771 35 L CB -1.499 40.545 42.059 -0.026 0.000 0.890 35 L HN 0.682 nan 8.230 nan 0.000 0.437 36 D N -1.184 119.167 120.400 -0.082 0.000 2.091 36 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 36 D C 2.304 178.515 176.300 -0.150 0.000 0.980 36 D CA 0.975 54.920 54.000 -0.092 0.000 0.831 36 D CB -0.019 40.731 40.800 -0.083 0.000 0.987 36 D HN 0.326 nan 8.370 nan 0.000 0.460 37 R N 0.375 120.750 120.500 -0.209 0.000 2.096 37 R HA -0.110 4.230 4.340 -0.001 0.000 0.240 37 R C 2.558 178.635 176.300 -0.371 0.000 1.139 37 R CA 0.825 56.704 56.100 -0.369 0.000 0.952 37 R CB -0.468 29.591 30.300 -0.401 0.000 0.854 37 R HN 0.293 nan 8.270 nan 0.000 0.436 38 I N 1.003 121.442 120.570 -0.217 0.000 2.163 38 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 38 I C 2.494 178.621 176.117 0.017 0.000 1.085 38 I CA 1.440 62.693 61.300 -0.079 0.000 1.347 38 I CB -0.359 37.625 38.000 -0.027 0.000 1.044 38 I HN 0.166 nan 8.210 nan 0.000 0.408 39 K N 0.746 121.135 120.400 -0.019 0.000 2.044 39 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 39 K C 2.396 179.003 176.600 0.012 0.000 1.049 39 K CA 2.126 58.420 56.287 0.012 0.000 0.927 39 K CB -0.325 32.171 32.500 -0.006 0.000 0.713 39 K HN 0.443 nan 8.250 nan 0.000 0.443 40 S N 0.568 116.227 115.700 -0.068 0.000 2.365 40 S HA -0.237 4.232 4.470 -0.001 0.000 0.221 40 S C 2.065 176.677 174.600 0.021 0.000 1.037 40 S CA 1.370 59.523 58.200 -0.078 0.000 1.060 40 S CB -0.904 62.172 63.200 -0.207 0.000 0.974 40 S HN 0.238 nan 8.310 nan 0.000 0.427 41 Y N 2.739 123.062 120.300 0.038 0.000 2.062 41 Y HA -0.175 4.375 4.550 -0.000 0.000 0.276 41 Y C 3.162 179.177 175.900 0.191 0.000 1.189 41 Y CA 0.585 58.763 58.100 0.131 0.000 1.130 41 Y CB -1.487 37.038 38.460 0.110 0.000 0.959 41 Y HN 0.447 nan 8.280 nan 0.000 0.499 42 A N 0.446 123.450 122.820 0.308 0.000 1.892 42 A HA -0.311 4.009 4.320 -0.001 0.000 0.218 42 A C 2.148 179.871 177.584 0.232 0.000 1.188 42 A CA 2.171 54.346 52.037 0.230 0.000 0.631 42 A CB -0.991 18.090 19.000 0.135 0.000 0.822 42 A HN 0.548 nan 8.150 nan 0.000 0.447 43 N N 0.922 119.728 118.700 0.177 0.000 2.037 43 N HA -0.173 4.567 4.740 -0.001 0.000 0.196 43 N C 1.732 177.361 175.510 0.198 0.000 1.034 43 N CA 2.082 55.224 53.050 0.153 0.000 0.861 43 N CB -0.730 37.816 38.487 0.099 0.000 1.039 43 N HN 0.633 nan 8.380 nan 0.000 0.427 44 S N -0.431 115.421 115.700 0.253 0.000 2.653 44 S HA -0.027 4.442 4.470 -0.001 0.000 0.233 44 S C 1.560 176.344 174.600 0.306 0.000 0.970 44 S CA -0.125 58.235 58.200 0.266 0.000 0.947 44 S CB -0.950 62.481 63.200 0.385 0.000 0.771 44 S HN 0.369 nan 8.310 nan 0.000 0.538 45 F N 3.301 123.338 119.950 0.146 0.000 2.126 45 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 45 F C 2.066 177.861 175.800 -0.010 0.000 1.096 45 F CA 1.648 59.685 58.000 0.061 0.000 1.255 45 F CB -0.325 38.663 39.000 -0.021 0.000 0.997 45 F HN 0.208 nan 8.300 nan 0.000 0.479 46 N N 0.751 119.412 118.700 -0.064 0.000 2.142 46 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 46 N C 1.872 177.248 175.510 -0.223 0.000 1.023 46 N CA 1.113 54.047 53.050 -0.193 0.000 0.852 46 N CB -0.566 37.902 38.487 -0.031 0.000 0.998 46 N HN 0.350 nan 8.380 nan 0.000 0.424 47 K N -0.183 120.108 120.400 -0.180 0.000 2.293 47 K HA -0.178 4.142 4.320 -0.001 0.000 0.204 47 K C 0.520 176.857 176.600 -0.439 0.000 1.045 47 K CA 1.389 57.483 56.287 -0.322 0.000 0.933 47 K CB 0.058 32.333 32.500 -0.375 0.000 0.736 47 K HN 0.362 nan 8.250 nan 0.000 0.463 48 Y N -1.638 118.605 120.300 -0.095 0.000 2.476 48 Y HA 0.116 4.665 4.550 -0.001 0.000 0.261 48 Y C 1.686 177.451 175.900 -0.225 0.000 1.077 48 Y CA -0.474 57.621 58.100 -0.008 0.000 1.240 48 Y CB 0.479 38.989 38.460 0.084 0.000 1.317 48 Y HN -0.136 nan 8.280 nan 0.000 0.540 49 K N 0.604 120.594 120.400 -0.683 0.000 2.089 49 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 49 K C -0.087 176.001 176.600 -0.854 0.000 1.048 49 K CA 2.209 57.782 56.287 -1.190 0.000 0.926 49 K CB -0.115 31.449 32.500 -1.560 0.000 0.714 49 K HN 0.377 nan 8.250 nan 0.000 0.448 50 Y N -1.775 118.496 120.300 -0.048 0.000 2.738 50 Y HA 0.163 4.712 4.550 -0.001 0.000 0.249 50 Y C -0.849 175.096 175.900 0.076 0.000 1.153 50 Y CA -1.329 56.784 58.100 0.022 0.000 1.165 50 Y CB -0.627 37.823 38.460 -0.016 0.000 1.235 50 Y HN -0.002 nan 8.280 nan 0.000 0.559 51 Y N 2.191 122.533 120.300 0.070 0.000 2.981 51 Y HA -0.017 4.533 4.550 -0.001 0.000 0.359 51 Y C 0.499 176.443 175.900 0.073 0.000 1.271 51 Y CA 1.009 59.150 58.100 0.069 0.000 1.617 51 Y CB 0.454 39.029 38.460 0.190 0.000 1.154 51 Y HN 0.153 nan 8.280 nan 0.000 0.570 52 T N 4.832 119.347 114.554 -0.066 0.000 2.886 52 T HA 0.695 5.045 4.350 -0.001 0.000 0.292 52 T C -0.249 174.390 174.700 -0.103 0.000 1.012 52 T CA 0.323 62.443 62.100 0.033 0.000 0.982 52 T CB 0.821 69.698 68.868 0.015 0.000 1.018 52 T HN 1.387 nan 8.240 nan 0.000 0.451 53 G N 2.416 111.266 108.800 0.083 0.000 2.316 53 G HA2 0.229 4.188 3.960 -0.001 0.000 0.349 53 G HA3 0.229 4.188 3.960 -0.001 0.000 0.349 53 G C -0.479 174.566 174.900 0.242 0.000 1.274 53 G CA -0.176 44.970 45.100 0.077 0.000 1.018 53 G HN 1.562 nan 8.290 nan 0.000 0.486 54 S N -0.493 115.323 115.700 0.193 0.000 2.537 54 S HA 0.691 5.161 4.470 -0.001 0.000 0.275 54 S C 0.346 175.114 174.600 0.280 0.000 1.272 54 S CA -0.318 57.998 58.200 0.194 0.000 1.050 54 S CB 0.949 64.219 63.200 0.116 0.000 0.961 54 S HN 0.700 nan 8.310 nan 0.000 0.496 55 M N 3.343 123.054 119.600 0.185 0.000 2.188 55 M HA 0.418 4.898 4.480 -0.001 0.000 0.357 55 M C 0.583 176.942 176.300 0.099 0.000 1.204 55 M CA -0.420 54.951 55.300 0.118 0.000 1.095 55 M CB 1.460 34.032 32.600 -0.046 0.000 1.604 55 M HN 0.897 nan 8.290 nan 0.000 0.464 56 G N 2.066 110.933 108.800 0.111 0.000 2.377 56 G HA2 0.392 4.352 3.960 -0.001 0.000 0.316 56 G HA3 0.392 4.352 3.960 -0.001 0.000 0.316 56 G C 0.062 175.000 174.900 0.064 0.000 1.115 56 G CA -0.150 44.999 45.100 0.082 0.000 0.952 56 G HN 0.943 nan 8.290 nan 0.000 0.441 57 E N 1.180 121.407 120.200 0.046 0.000 3.333 57 E HA -0.447 3.903 4.350 -0.001 0.000 0.342 57 E C 1.841 178.454 176.600 0.021 0.000 1.501 57 E CA 1.821 58.239 56.400 0.030 0.000 1.770 57 E CB -1.028 28.691 29.700 0.031 0.000 1.817 57 E HN 1.761 nan 8.360 nan 0.000 0.485 58 A N -0.017 122.811 122.820 0.015 0.000 1.287 58 A HA -0.429 3.890 4.320 -0.001 0.000 0.240 58 A C 1.354 178.931 177.584 -0.011 0.000 0.778 58 A CA 3.275 55.326 52.037 0.023 0.000 1.094 58 A CB -2.148 16.886 19.000 0.056 0.000 1.471 58 A HN 0.671 nan 8.150 nan 0.000 0.723 59 D N -2.368 118.030 120.400 -0.002 0.000 2.149 59 D HA -0.000 4.639 4.640 -0.001 0.000 0.201 59 D C 1.591 177.734 176.300 -0.262 0.000 0.972 59 D CA 1.408 55.366 54.000 -0.071 0.000 0.835 59 D CB -0.382 40.398 40.800 -0.033 0.000 0.966 59 D HN 0.724 nan 8.370 nan 0.000 0.476 60 Y N 2.061 122.192 120.300 -0.281 0.000 2.030 60 Y HA -0.315 4.235 4.550 -0.001 0.000 0.274 60 Y C 2.694 178.354 175.900 -0.401 0.000 1.153 60 Y CA 2.042 59.955 58.100 -0.312 0.000 1.115 60 Y CB -0.027 38.306 38.460 -0.211 0.000 0.969 60 Y HN -0.205 nan 8.280 nan 0.000 0.488 61 R N -0.508 119.957 120.500 -0.059 0.000 2.136 61 R HA -0.285 4.054 4.340 -0.001 0.000 0.242 61 R C 2.195 177.987 176.300 -0.847 0.000 1.131 61 R CA 2.595 58.396 56.100 -0.498 0.000 0.937 61 R CB -0.385 29.625 30.300 -0.484 0.000 0.863 61 R HN 0.396 nan 8.270 nan 0.000 0.435 62 M N -0.357 118.894 119.600 -0.581 0.000 2.149 62 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 62 M C 2.424 178.268 176.300 -0.762 0.000 1.064 62 M CA 1.755 56.772 55.300 -0.472 0.000 1.102 62 M CB -1.136 31.316 32.600 -0.247 0.000 1.369 62 M HN 0.315 nan 8.290 nan 0.000 0.408 63 A N 0.193 122.397 122.820 -1.026 0.000 1.851 63 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 63 A C 2.570 179.977 177.584 -0.296 0.000 1.195 63 A CA 2.128 53.634 52.037 -0.886 0.000 0.622 63 A CB -1.408 17.142 19.000 -0.749 0.000 0.831 63 A HN 0.575 nan 8.150 nan 0.000 0.444 64 C N -1.761 117.352 119.300 -0.312 0.000 2.388 64 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 64 C C 2.544 177.631 174.990 0.161 0.000 1.210 64 C CA 1.001 59.985 59.018 -0.057 0.000 1.743 64 C CB -1.909 25.814 27.740 -0.029 0.000 2.047 64 C HN 0.699 nan 8.230 nan 0.000 0.458 65 Y N 1.118 121.371 120.300 -0.078 0.000 2.139 65 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 65 Y C 2.766 178.722 175.900 0.094 0.000 1.179 65 Y CA 0.774 58.810 58.100 -0.106 0.000 1.161 65 Y CB -0.667 37.554 38.460 -0.397 0.000 0.970 65 Y HN 0.365 nan 8.280 nan 0.000 0.511 66 A N -0.052 122.962 122.820 0.323 0.000 1.902 66 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 66 A C 1.796 179.681 177.584 0.502 0.000 1.181 66 A CA 1.704 54.008 52.037 0.446 0.000 0.623 66 A CB -1.035 18.243 19.000 0.464 0.000 0.818 66 A HN 0.545 nan 8.150 nan 0.000 0.443 67 H N -1.229 118.059 119.070 0.362 0.000 2.333 67 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 67 H C 2.156 177.675 175.328 0.318 0.000 1.075 67 H CA 1.211 57.513 56.048 0.423 0.000 1.348 67 H CB -0.200 29.787 29.762 0.373 0.000 1.393 67 H HN 0.367 nan 8.280 nan 0.000 0.509 68 L N 1.429 122.855 121.223 0.339 0.000 2.012 68 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 68 L C 2.389 179.320 176.870 0.103 0.000 1.073 68 L CA 1.960 56.738 54.840 -0.104 0.000 0.748 68 L CB -1.474 40.211 42.059 -0.625 0.000 0.891 68 L HN 0.273 nan 8.230 nan 0.000 0.431 69 G N 0.090 109.083 108.800 0.323 0.000 2.553 69 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.218 69 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.218 69 G C 1.745 176.753 174.900 0.181 0.000 1.195 69 G CA 1.082 46.404 45.100 0.370 0.000 0.779 69 G HN 0.416 nan 8.290 nan 0.000 0.577 70 K N 0.562 120.996 120.400 0.056 0.000 2.032 70 K HA -0.075 4.245 4.320 -0.001 0.000 0.209 70 K C 2.940 179.492 176.600 -0.079 0.000 1.048 70 K CA 1.337 57.526 56.287 -0.162 0.000 0.927 70 K CB -0.404 31.656 32.500 -0.734 0.000 0.712 70 K HN 0.237 nan 8.250 nan 0.000 0.441 71 A N 1.581 124.395 122.820 -0.010 0.000 1.892 71 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 71 A C 2.201 179.848 177.584 0.105 0.000 1.188 71 A CA 1.618 53.687 52.037 0.052 0.000 0.631 71 A CB -0.751 18.339 19.000 0.150 0.000 0.822 71 A HN 0.322 nan 8.150 nan 0.000 0.447 72 L N -1.302 120.010 121.223 0.148 0.000 2.017 72 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 72 L C 2.856 179.913 176.870 0.312 0.000 1.073 72 L CA 1.293 56.306 54.840 0.287 0.000 0.745 72 L CB -0.559 41.670 42.059 0.284 0.000 0.894 72 L HN 0.340 nan 8.230 nan 0.000 0.432 73 M N -0.494 119.218 119.600 0.187 0.000 2.108 73 M HA -0.205 4.274 4.480 -0.001 0.000 0.261 73 M C 1.908 178.242 176.300 0.057 0.000 1.066 73 M CA 1.611 56.985 55.300 0.124 0.000 1.107 73 M CB -1.215 31.425 32.600 0.067 0.000 1.356 73 M HN 0.248 nan 8.290 nan 0.000 0.406 74 D N -0.900 119.518 120.400 0.029 0.000 2.097 74 D HA -0.205 4.434 4.640 -0.001 0.000 0.195 74 D C 1.952 178.247 176.300 -0.009 0.000 0.989 74 D CA 1.227 55.223 54.000 -0.007 0.000 0.827 74 D CB -0.617 40.173 40.800 -0.017 0.000 0.966 74 D HN 0.472 nan 8.370 nan 0.000 0.456 75 Y N 2.115 122.374 120.300 -0.069 0.000 2.207 75 Y HA -0.282 4.268 4.550 -0.001 0.000 0.287 75 Y C 2.529 178.277 175.900 -0.253 0.000 1.156 75 Y CA 2.182 60.195 58.100 -0.144 0.000 1.182 75 Y CB -0.097 38.279 38.460 -0.140 0.000 0.979 75 Y HN -0.002 nan 8.280 nan 0.000 0.521 76 S N -1.155 114.368 115.700 -0.295 0.000 2.382 76 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 76 S C 1.924 176.325 174.600 -0.333 0.000 1.027 76 S CA 1.364 59.315 58.200 -0.415 0.000 0.991 76 S CB -1.109 62.068 63.200 -0.039 0.000 0.823 76 S HN 0.265 nan 8.310 nan 0.000 0.469 77 V N 1.970 121.758 119.914 -0.209 0.000 2.244 77 V HA 0.020 4.139 4.120 -0.001 0.000 0.244 77 V C 1.471 177.442 176.094 -0.205 0.000 1.042 77 V CA 1.616 63.821 62.300 -0.159 0.000 1.006 77 V CB -0.668 31.099 31.823 -0.093 0.000 0.641 77 V HN 0.815 nan 8.190 nan 0.000 0.446 78 S N 0.586 116.147 115.700 -0.231 0.000 2.669 78 S HA 0.372 4.842 4.470 -0.001 0.000 0.315 78 S C 0.043 174.447 174.600 -0.328 0.000 1.106 78 S CA -0.799 57.274 58.200 -0.211 0.000 1.107 78 S CB 1.152 64.282 63.200 -0.116 0.000 0.990 78 S HN 0.303 nan 8.310 nan 0.000 0.471 79 R N 3.105 123.364 120.500 -0.402 0.000 5.015 79 R HA 0.104 4.444 4.340 -0.001 0.000 0.181 79 R C -0.830 175.359 176.300 -0.184 0.000 2.160 79 R CA 0.142 55.856 56.100 -0.642 0.000 1.752 79 R CB -1.745 28.293 30.300 -0.438 0.000 1.324 79 R HN 0.690 nan 8.270 nan 0.000 0.820 80 N N 1.388 120.074 118.700 -0.024 0.000 2.420 80 N HA 0.054 4.793 4.740 -0.001 0.000 0.249 80 N C -0.875 174.797 175.510 0.271 0.000 1.033 80 N CA -0.522 52.605 53.050 0.128 0.000 0.944 80 N CB 0.872 39.390 38.487 0.052 0.000 1.113 80 N HN -0.012 nan 8.380 nan 0.000 0.502 81 D N 2.187 122.707 120.400 0.201 0.000 2.583 81 D HA -0.036 4.604 4.640 -0.001 0.000 0.232 81 D C 0.120 176.430 176.300 0.016 0.000 1.128 81 D CA 1.057 55.091 54.000 0.056 0.000 0.859 81 D CB 0.543 41.360 40.800 0.028 0.000 1.169 81 D HN 0.437 nan 8.370 nan 0.000 0.481 82 K N 1.598 121.966 120.400 -0.054 0.000 2.542 82 K HA 0.347 4.666 4.320 -0.001 0.000 0.259 82 K C -1.540 174.991 176.600 -0.114 0.000 0.932 82 K CA -0.894 55.363 56.287 -0.050 0.000 0.820 82 K CB 1.474 33.968 32.500 -0.009 0.000 1.345 82 K HN 0.184 nan 8.250 nan 0.000 0.432 83 L N 4.189 125.357 121.223 -0.093 0.000 2.367 83 L HA 0.315 4.655 4.340 -0.001 0.000 0.275 83 L C -1.229 175.549 176.870 -0.153 0.000 1.129 83 L CA 0.182 54.947 54.840 -0.125 0.000 0.839 83 L CB 0.258 42.272 42.059 -0.076 0.000 1.133 83 L HN 0.602 nan 8.230 nan 0.000 0.453 84 Y N 4.309 124.366 120.300 -0.405 0.000 2.330 84 Y HA 0.651 5.201 4.550 -0.001 0.000 0.336 84 Y C -0.187 175.617 175.900 -0.159 0.000 1.036 84 Y CA -0.192 57.697 58.100 -0.353 0.000 1.125 84 Y CB 1.195 39.261 38.460 -0.657 0.000 1.194 84 Y HN 0.809 nan 8.280 nan 0.000 0.469 85 T N 4.554 118.519 114.554 -0.981 0.000 2.900 85 T HA 0.572 4.921 4.350 -0.001 0.000 0.303 85 T C -3.049 171.129 174.700 -0.869 0.000 1.142 85 T CA -2.301 59.418 62.100 -0.635 0.000 1.007 85 T CB 1.854 70.549 68.868 -0.289 0.000 1.156 85 T HN 0.325 nan 8.240 nan 0.000 0.490 86 P HA 0.342 nan 4.420 nan 0.000 0.272 86 P C -2.290 174.865 177.300 -0.242 0.000 1.230 86 P CA -1.148 61.821 63.100 -0.218 0.000 0.788 86 P CB -0.463 31.232 31.700 -0.009 0.000 0.949 87 P HA 0.051 nan 4.420 nan 0.000 0.272 87 P C -0.466 176.703 177.300 -0.218 0.000 1.240 87 P CA 0.119 63.023 63.100 -0.326 0.000 0.791 87 P CB 0.159 31.412 31.700 -0.744 0.000 0.978 88 T N 0.781 115.249 114.554 -0.142 0.000 2.794 88 T HA 0.234 4.584 4.350 -0.001 0.000 0.296 88 T C 0.017 174.646 174.700 -0.117 0.000 0.949 88 T CA -0.077 61.968 62.100 -0.091 0.000 1.101 88 T CB 0.049 68.894 68.868 -0.038 0.000 0.905 88 T HN 0.071 nan 8.240 nan 0.000 0.516 89 V N 5.140 124.991 119.914 -0.105 0.000 2.284 89 V HA 0.424 4.543 4.120 -0.001 0.000 0.274 89 V C 0.168 176.251 176.094 -0.018 0.000 1.023 89 V CA -0.662 61.568 62.300 -0.117 0.000 0.808 89 V CB 0.721 32.398 31.823 -0.242 0.000 1.035 89 V HN 1.043 nan 8.190 nan 0.000 0.445 90 S N 4.079 119.777 115.700 -0.004 0.000 2.638 90 S HA 0.880 5.350 4.470 -0.001 0.000 0.302 90 S C -0.507 174.110 174.600 0.029 0.000 1.096 90 S CA -0.779 57.432 58.200 0.017 0.000 0.953 90 S CB 2.285 65.494 63.200 0.015 0.000 1.107 90 S HN 0.230 nan 8.310 nan 0.000 0.503 91 V N 0.000 119.932 119.914 0.030 0.000 2.409 91 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 91 V CA 0.000 62.320 62.300 0.033 0.000 1.235 91 V CB 0.000 31.842 31.823 0.031 0.000 1.184 91 V HN 0.000 nan 8.190 nan 0.000 0.556