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 1ucr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEAKQKVVD FLNSKSGSKS KFYFNDFTDL FPDMKQREVK KILTALVNDE DATA SEQUENCE VLEYWSSGST TMYGLKGAGK QAAA 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.300 176.300 -0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.603 32.600 0.004 0.000 0.000 2 E N 3.503 123.699 120.200 -0.007 0.000 2.418 2 E HA 0.007 4.405 4.350 0.079 0.000 0.261 2 E C 0.091 176.694 176.600 0.006 0.000 1.070 2 E CA 0.018 56.414 56.400 -0.006 0.000 0.931 2 E CB 0.923 30.611 29.700 -0.021 0.000 0.954 2 E HN 0.828 nan 8.360 nan 0.000 0.439 3 E N 2.055 122.263 120.200 0.014 0.000 2.085 3 E HA -0.265 4.133 4.350 0.079 0.000 0.194 3 E C 1.868 178.510 176.600 0.071 0.000 0.994 3 E CA 1.488 57.909 56.400 0.036 0.000 0.801 3 E CB -0.205 29.516 29.700 0.035 0.000 0.743 3 E HN 0.690 nan 8.360 nan 0.000 0.453 4 A N 1.180 124.041 122.820 0.068 0.000 1.898 4 A HA -0.183 4.184 4.320 0.079 0.000 0.216 4 A C 2.021 179.672 177.584 0.112 0.000 1.181 4 A CA 1.555 53.677 52.037 0.141 0.000 0.620 4 A CB -0.308 18.647 19.000 -0.075 0.000 0.819 4 A HN 0.142 nan 8.150 nan 0.000 0.442 5 K N -0.976 119.429 120.400 0.008 0.000 2.057 5 K HA -0.210 4.158 4.320 0.079 0.000 0.207 5 K C 2.348 178.973 176.600 0.042 0.000 1.049 5 K CA 1.651 57.937 56.287 -0.002 0.000 0.931 5 K CB -0.136 32.344 32.500 -0.033 0.000 0.714 5 K HN 0.455 nan 8.250 nan 0.000 0.440 6 Q N 1.647 121.474 119.800 0.045 0.000 2.170 6 Q HA -0.164 4.223 4.340 0.079 0.000 0.203 6 Q C 1.827 177.870 176.000 0.072 0.000 0.976 6 Q CA 1.653 57.485 55.803 0.049 0.000 0.858 6 Q CB 0.003 28.763 28.738 0.036 0.000 0.907 6 Q HN 0.185 nan 8.270 nan 0.000 0.433 7 K N -1.007 119.453 120.400 0.099 0.000 2.057 7 K HA -0.112 4.256 4.320 0.079 0.000 0.207 7 K C 1.765 178.443 176.600 0.130 0.000 1.049 7 K CA 1.443 57.786 56.287 0.093 0.000 0.931 7 K CB -0.070 32.479 32.500 0.082 0.000 0.714 7 K HN 0.136 nan 8.250 nan 0.000 0.440 8 V N 0.835 120.857 119.914 0.181 0.000 2.295 8 V HA -0.232 3.935 4.120 0.079 0.000 0.246 8 V C 2.355 178.564 176.094 0.191 0.000 1.049 8 V CA 1.612 64.034 62.300 0.204 0.000 1.024 8 V CB -0.190 31.701 31.823 0.112 0.000 0.648 8 V HN 0.188 nan 8.190 nan 0.000 0.447 9 V N 0.246 120.228 119.914 0.114 0.000 2.343 9 V HA -0.260 3.908 4.120 0.079 0.000 0.247 9 V C 2.262 178.414 176.094 0.095 0.000 1.051 9 V CA 2.232 64.588 62.300 0.093 0.000 1.036 9 V CB -0.715 31.142 31.823 0.056 0.000 0.654 9 V HN 0.559 nan 8.190 nan 0.000 0.451 10 D N -0.637 119.817 120.400 0.091 0.000 2.144 10 D HA -0.160 4.528 4.640 0.079 0.000 0.200 10 D C 1.847 178.190 176.300 0.071 0.000 0.978 10 D CA 1.100 55.139 54.000 0.066 0.000 0.833 10 D CB -0.317 40.516 40.800 0.055 0.000 0.961 10 D HN 0.462 nan 8.370 nan 0.000 0.470 11 F N 1.150 121.076 119.950 -0.040 0.000 2.134 11 F HA -0.122 4.450 4.527 0.076 0.000 0.299 11 F C 1.997 177.746 175.800 -0.086 0.000 1.097 11 F CA 1.230 59.169 58.000 -0.102 0.000 1.264 11 F CB -0.140 38.763 39.000 -0.162 0.000 1.001 11 F HN -0.109 nan 8.300 nan 0.000 0.479 12 L N -0.351 120.896 121.223 0.041 0.000 2.240 12 L HA -0.102 4.285 4.340 0.079 0.000 0.211 12 L C 1.042 177.906 176.870 -0.009 0.000 1.106 12 L CA 0.695 55.545 54.840 0.016 0.000 0.793 12 L CB -0.625 41.547 42.059 0.188 0.000 0.927 12 L HN 0.133 nan 8.230 nan 0.000 0.446 13 N N 1.031 119.730 118.700 -0.002 0.000 3.124 13 N HA 0.050 4.838 4.740 0.079 0.000 0.284 13 N C -0.676 174.816 175.510 -0.030 0.000 1.209 13 N CA -0.113 52.939 53.050 0.002 0.000 1.149 13 N CB 0.227 38.725 38.487 0.018 0.000 1.434 13 N HN 0.187 nan 8.380 nan 0.000 0.529 14 S N 0.191 115.863 115.700 -0.047 0.000 2.565 14 S HA 0.225 4.742 4.470 0.079 0.000 0.269 14 S C 0.490 175.064 174.600 -0.044 0.000 1.153 14 S CA -0.920 57.243 58.200 -0.063 0.000 0.835 14 S CB 2.127 65.253 63.200 -0.122 0.000 1.122 14 S HN 0.249 nan 8.310 nan 0.000 0.462 15 K N 1.216 121.596 120.400 -0.034 0.000 1.985 15 K HA 0.047 4.415 4.320 0.079 0.000 0.210 15 K C 1.279 177.864 176.600 -0.025 0.000 1.047 15 K CA 1.450 57.724 56.287 -0.021 0.000 0.932 15 K CB -0.878 31.612 32.500 -0.017 0.000 0.716 15 K HN 0.957 nan 8.250 nan 0.000 0.439 16 S N -0.172 115.506 115.700 -0.037 0.000 2.546 16 S HA 0.301 4.819 4.470 0.079 0.000 0.290 16 S C 0.929 175.502 174.600 -0.044 0.000 1.290 16 S CA 0.563 58.740 58.200 -0.038 0.000 1.069 16 S CB -0.086 63.086 63.200 -0.047 0.000 0.846 16 S HN 0.548 nan 8.310 nan 0.000 0.495 17 G N 1.355 110.163 108.800 0.013 0.000 2.905 17 G HA2 -0.208 3.800 3.960 0.079 0.000 0.199 17 G HA3 -0.208 3.800 3.960 0.079 0.000 0.199 17 G C 1.493 176.452 174.900 0.099 0.000 1.370 17 G CA 0.842 45.959 45.100 0.029 0.000 0.966 17 G HN 1.928 nan 8.290 nan 0.000 0.522 18 S N 0.663 116.383 115.700 0.033 0.000 2.528 18 S HA 0.236 4.753 4.470 0.079 0.000 0.219 18 S C 1.746 176.353 174.600 0.013 0.000 0.985 18 S CA 1.444 59.666 58.200 0.037 0.000 0.914 18 S CB 0.046 63.261 63.200 0.025 0.000 0.776 18 S HN 0.532 nan 8.310 nan 0.000 0.526 19 K N 1.024 121.419 120.400 -0.008 0.000 2.418 19 K HA 0.262 4.630 4.320 0.079 0.000 0.195 19 K C -0.025 176.532 176.600 -0.072 0.000 1.035 19 K CA 0.164 56.434 56.287 -0.028 0.000 1.003 19 K CB 0.253 32.738 32.500 -0.026 0.000 0.793 19 K HN 0.259 nan 8.250 nan 0.000 0.494 20 S N 0.389 116.008 115.700 -0.134 0.000 2.600 20 S HA 0.375 4.893 4.470 0.079 0.000 0.300 20 S C -0.744 173.603 174.600 -0.421 0.000 1.087 20 S CA -0.918 57.086 58.200 -0.326 0.000 0.965 20 S CB 2.034 64.872 63.200 -0.604 0.000 1.089 20 S HN -0.019 nan 8.310 nan 0.000 0.496 21 K N 0.989 121.088 120.400 -0.501 0.000 2.185 21 K HA 0.532 4.900 4.320 0.079 0.000 0.269 21 K C -1.520 174.560 176.600 -0.867 0.000 0.987 21 K CA -0.185 55.796 56.287 -0.509 0.000 0.865 21 K CB 0.831 33.119 32.500 -0.353 0.000 1.090 21 K HN 0.383 nan 8.250 nan 0.000 0.450 22 F N 2.190 121.936 119.950 -0.339 0.000 2.482 22 F HA 0.379 4.962 4.527 0.094 0.000 0.331 22 F C -0.254 175.402 175.800 -0.239 0.000 1.115 22 F CA -0.736 57.092 58.000 -0.287 0.000 0.955 22 F CB 0.914 39.783 39.000 -0.218 0.000 1.136 22 F HN 0.400 nan 8.300 nan 0.000 0.452 23 Y N 1.514 122.037 120.300 0.372 0.000 2.519 23 Y HA 0.238 4.822 4.550 0.057 0.000 0.324 23 Y C 1.153 177.395 175.900 0.569 0.000 1.214 23 Y CA -0.845 57.512 58.100 0.428 0.000 1.260 23 Y CB 0.609 39.224 38.460 0.258 0.000 1.311 23 Y HN 0.599 nan 8.280 nan 0.000 0.505 24 F N 1.869 122.216 119.950 0.662 0.000 2.063 24 F HA -0.327 4.244 4.527 0.074 0.000 0.298 24 F C 1.657 177.680 175.800 0.373 0.000 1.109 24 F CA 2.134 60.455 58.000 0.535 0.000 1.212 24 F CB -0.338 38.915 39.000 0.420 0.000 0.973 24 F HN 0.520 nan 8.300 nan 0.000 0.480 25 N N 0.571 119.341 118.700 0.115 0.000 2.381 25 N HA -0.139 4.649 4.740 0.079 0.000 0.182 25 N C 1.387 176.847 175.510 -0.083 0.000 1.025 25 N CA 1.264 54.271 53.050 -0.070 0.000 0.888 25 N CB -0.608 37.921 38.487 0.071 0.000 0.965 25 N HN 0.402 nan 8.380 nan 0.000 0.438 26 D N -0.180 120.209 120.400 -0.018 0.000 2.144 26 D HA -0.088 4.600 4.640 0.079 0.000 0.199 26 D C 1.568 177.602 176.300 -0.443 0.000 0.984 26 D CA 0.783 54.677 54.000 -0.177 0.000 0.834 26 D CB -0.252 40.481 40.800 -0.112 0.000 0.955 26 D HN 0.296 nan 8.370 nan 0.000 0.465 27 F N 1.139 120.952 119.950 -0.228 0.000 2.206 27 F HA -0.115 4.454 4.527 0.071 0.000 0.298 27 F C 2.750 178.415 175.800 -0.226 0.000 1.090 27 F CA 1.273 59.102 58.000 -0.286 0.000 1.323 27 F CB -0.903 37.931 39.000 -0.276 0.000 1.028 27 F HN -0.039 nan 8.300 nan 0.000 0.492 28 T N -2.880 111.545 114.554 -0.215 0.000 2.867 28 T HA -0.170 4.227 4.350 0.079 0.000 0.268 28 T C 1.484 176.125 174.700 -0.098 0.000 1.057 28 T CA 1.470 63.465 62.100 -0.174 0.000 1.136 28 T CB -0.503 68.165 68.868 -0.333 0.000 0.874 28 T HN 0.080 nan 8.240 nan 0.000 0.466 29 D N 1.464 121.773 120.400 -0.153 0.000 2.218 29 D HA 0.014 4.701 4.640 0.079 0.000 0.204 29 D C 1.810 177.981 176.300 -0.214 0.000 0.976 29 D CA 0.694 54.602 54.000 -0.153 0.000 0.853 29 D CB -0.212 40.497 40.800 -0.151 0.000 0.939 29 D HN 0.444 nan 8.370 nan 0.000 0.481 30 L N -1.197 119.832 121.223 -0.322 0.000 2.558 30 L HA 0.095 4.483 4.340 0.079 0.000 0.225 30 L C 0.264 176.739 176.870 -0.659 0.000 1.128 30 L CA 0.186 54.701 54.840 -0.542 0.000 0.868 30 L CB 0.074 41.642 42.059 -0.820 0.000 1.006 30 L HN -0.126 nan 8.230 nan 0.000 0.454 31 F N 0.178 120.034 119.950 -0.158 0.000 2.542 31 F HA 0.303 4.876 4.527 0.077 0.000 0.323 31 F C -1.451 174.293 175.800 -0.094 0.000 1.411 31 F CA -1.514 56.416 58.000 -0.115 0.000 1.124 31 F CB 0.532 39.465 39.000 -0.111 0.000 1.331 31 F HN -0.143 nan 8.300 nan 0.000 0.560 32 P HA -0.136 nan 4.420 nan 0.000 0.222 32 P C 0.538 177.853 177.300 0.026 0.000 1.147 32 P CA 1.343 64.447 63.100 0.007 0.000 0.790 32 P CB 0.392 32.075 31.700 -0.027 0.000 0.780 33 D N -1.089 119.338 120.400 0.045 0.000 2.340 33 D HA 0.110 4.798 4.640 0.079 0.000 0.220 33 D C 1.014 177.335 176.300 0.034 0.000 1.039 33 D CA 0.535 54.556 54.000 0.035 0.000 0.866 33 D CB -0.086 40.734 40.800 0.034 0.000 0.913 33 D HN 0.282 nan 8.370 nan 0.000 0.523 34 M N 0.434 120.062 119.600 0.047 0.000 2.423 34 M HA 0.241 4.768 4.480 0.079 0.000 0.335 34 M C 0.394 176.700 176.300 0.009 0.000 1.177 34 M CA -0.636 54.671 55.300 0.011 0.000 1.038 34 M CB 2.184 34.766 32.600 -0.031 0.000 1.641 34 M HN -0.415 nan 8.290 nan 0.000 0.455 35 K N 1.411 121.811 120.400 0.001 0.000 2.355 35 K HA 0.010 4.377 4.320 0.079 0.000 0.270 35 K C 0.895 177.517 176.600 0.037 0.000 1.003 35 K CA -0.369 55.929 56.287 0.018 0.000 0.957 35 K CB 0.633 33.141 32.500 0.013 0.000 0.939 35 K HN 0.562 nan 8.250 nan 0.000 0.482 36 Q N 1.823 121.671 119.800 0.081 0.000 2.135 36 Q HA -0.238 4.150 4.340 0.079 0.000 0.204 36 Q C 2.030 178.161 176.000 0.218 0.000 0.981 36 Q CA 1.643 57.558 55.803 0.186 0.000 0.856 36 Q CB -0.320 28.586 28.738 0.281 0.000 0.902 36 Q HN 0.554 nan 8.270 nan 0.000 0.425 37 R N 1.001 121.565 120.500 0.108 0.000 2.096 37 R HA -0.144 4.243 4.340 0.079 0.000 0.235 37 R C 2.019 178.332 176.300 0.021 0.000 1.127 37 R CA 1.497 57.631 56.100 0.057 0.000 0.968 37 R CB -0.053 30.260 30.300 0.022 0.000 0.861 37 R HN 0.329 nan 8.270 nan 0.000 0.440 38 E N -0.136 120.060 120.200 -0.007 0.000 2.106 38 E HA -0.135 4.263 4.350 0.079 0.000 0.192 38 E C 1.785 178.315 176.600 -0.116 0.000 0.984 38 E CA 1.363 57.722 56.400 -0.068 0.000 0.806 38 E CB 0.185 29.833 29.700 -0.087 0.000 0.750 38 E HN 0.251 nan 8.360 nan 0.000 0.458 39 V N 1.193 121.053 119.914 -0.089 0.000 2.358 39 V HA -0.216 3.951 4.120 0.079 0.000 0.246 39 V C 2.397 178.492 176.094 0.002 0.000 1.047 39 V CA 1.891 64.100 62.300 -0.152 0.000 1.035 39 V CB -0.504 31.227 31.823 -0.154 0.000 0.658 39 V HN 0.166 nan 8.190 nan 0.000 0.452 40 K N 0.911 121.434 120.400 0.204 0.000 2.103 40 K HA -0.176 4.191 4.320 0.079 0.000 0.207 40 K C 2.046 178.600 176.600 -0.077 0.000 1.048 40 K CA 1.641 57.970 56.287 0.071 0.000 0.930 40 K CB -0.299 32.153 32.500 -0.079 0.000 0.716 40 K HN 0.405 nan 8.250 nan 0.000 0.444 41 K N -0.167 120.186 120.400 -0.080 0.000 2.097 41 K HA -0.015 4.352 4.320 0.079 0.000 0.205 41 K C 2.107 178.624 176.600 -0.138 0.000 1.050 41 K CA 1.467 57.694 56.287 -0.101 0.000 0.938 41 K CB -0.165 32.286 32.500 -0.082 0.000 0.718 41 K HN 0.134 nan 8.250 nan 0.000 0.442 42 I N 1.239 121.700 120.570 -0.181 0.000 2.163 42 I HA -0.315 3.903 4.170 0.079 0.000 0.243 42 I C 2.150 178.127 176.117 -0.232 0.000 1.085 42 I CA 1.364 62.532 61.300 -0.219 0.000 1.347 42 I CB -0.239 37.568 38.000 -0.322 0.000 1.044 42 I HN 0.117 nan 8.210 nan 0.000 0.408 43 L N -0.282 120.760 121.223 -0.303 0.000 2.093 43 L HA -0.168 4.220 4.340 0.079 0.000 0.208 43 L C 2.581 179.299 176.870 -0.253 0.000 1.085 43 L CA 1.354 55.952 54.840 -0.403 0.000 0.755 43 L CB -0.888 40.694 42.059 -0.796 0.000 0.904 43 L HN 0.247 nan 8.230 nan 0.000 0.435 44 T N -0.026 114.400 114.554 -0.214 0.000 2.821 44 T HA -0.137 4.260 4.350 0.079 0.000 0.267 44 T C 2.051 176.676 174.700 -0.125 0.000 1.046 44 T CA 1.230 63.216 62.100 -0.189 0.000 1.139 44 T CB -0.189 68.584 68.868 -0.159 0.000 0.871 44 T HN 0.434 nan 8.240 nan 0.000 0.454 45 A N 1.307 124.060 122.820 -0.112 0.000 1.908 45 A HA -0.006 4.362 4.320 0.079 0.000 0.218 45 A C 2.283 179.826 177.584 -0.068 0.000 1.181 45 A CA 1.235 53.225 52.037 -0.079 0.000 0.627 45 A CB -0.867 18.085 19.000 -0.080 0.000 0.818 45 A HN 0.475 nan 8.150 nan 0.000 0.445 46 L N -0.631 120.540 121.223 -0.087 0.000 2.083 46 L HA -0.147 4.240 4.340 0.079 0.000 0.209 46 L C 2.494 179.346 176.870 -0.030 0.000 1.083 46 L CA 0.855 55.658 54.840 -0.061 0.000 0.752 46 L CB -0.423 41.586 42.059 -0.085 0.000 0.899 46 L HN 0.254 nan 8.230 nan 0.000 0.433 47 V N 0.088 119.978 119.914 -0.040 0.000 2.358 47 V HA -0.280 3.888 4.120 0.079 0.000 0.246 47 V C 1.995 178.099 176.094 0.017 0.000 1.047 47 V CA 2.112 64.413 62.300 0.003 0.000 1.035 47 V CB -0.748 31.047 31.823 -0.047 0.000 0.658 47 V HN 0.523 nan 8.190 nan 0.000 0.452 48 N N 0.208 118.904 118.700 -0.007 0.000 2.104 48 N HA -0.202 4.585 4.740 0.079 0.000 0.190 48 N C 1.300 176.817 175.510 0.011 0.000 1.024 48 N CA 1.497 54.550 53.050 0.006 0.000 0.853 48 N CB -0.163 38.318 38.487 -0.010 0.000 1.008 48 N HN 0.456 nan 8.380 nan 0.000 0.424 49 D N 0.531 120.932 120.400 0.002 0.000 2.347 49 D HA -0.044 4.644 4.640 0.079 0.000 0.215 49 D C 0.110 176.421 176.300 0.018 0.000 0.976 49 D CA 0.568 54.572 54.000 0.006 0.000 0.884 49 D CB 0.005 40.803 40.800 -0.003 0.000 0.915 49 D HN 0.261 nan 8.370 nan 0.000 0.526 50 E N -1.481 118.735 120.200 0.028 0.000 3.181 50 E HA -0.174 4.224 4.350 0.079 0.000 0.293 50 E C 1.059 177.683 176.600 0.041 0.000 0.936 50 E CA -0.000 56.426 56.400 0.043 0.000 0.975 50 E CB -1.532 28.195 29.700 0.045 0.000 1.496 50 E HN 0.154 nan 8.360 nan 0.000 0.429 51 V N -0.130 119.802 119.914 0.030 0.000 2.379 51 V HA -0.079 4.089 4.120 0.079 0.000 0.245 51 V C 1.354 177.474 176.094 0.043 0.000 1.044 51 V CA 1.514 63.832 62.300 0.031 0.000 1.036 51 V CB -0.117 31.716 31.823 0.017 0.000 0.664 51 V HN 0.186 nan 8.190 nan 0.000 0.453 52 L N 0.343 121.592 121.223 0.042 0.000 2.332 52 L HA 0.531 4.919 4.340 0.079 0.000 0.269 52 L C -0.090 176.833 176.870 0.088 0.000 1.016 52 L CA -0.539 54.339 54.840 0.064 0.000 0.809 52 L CB 1.663 43.759 42.059 0.061 0.000 1.280 52 L HN 0.335 nan 8.230 nan 0.000 0.447 53 E N 0.783 121.038 120.200 0.091 0.000 2.299 53 E HA 0.592 4.990 4.350 0.079 0.000 0.265 53 E C -1.760 174.844 176.600 0.007 0.000 0.911 53 E CA -0.703 55.768 56.400 0.118 0.000 0.789 53 E CB 2.543 32.350 29.700 0.177 0.000 1.246 53 E HN 0.449 nan 8.360 nan 0.000 0.427 54 Y N -0.894 119.268 120.300 -0.230 0.000 2.638 54 Y HA 0.746 5.345 4.550 0.083 0.000 0.335 54 Y C -2.096 173.659 175.900 -0.243 0.000 1.155 54 Y CA -1.627 56.111 58.100 -0.604 0.000 1.046 54 Y CB 1.028 38.917 38.460 -0.952 0.000 1.303 54 Y HN 0.880 nan 8.280 nan 0.000 0.460 55 W N -0.091 120.907 121.300 -0.504 0.000 3.005 55 W HA 0.714 5.384 4.660 0.017 0.000 0.343 55 W C -1.465 174.841 176.519 -0.356 0.000 1.243 55 W CA -1.330 55.700 57.345 -0.524 0.000 1.186 55 W CB 0.790 30.092 29.460 -0.263 0.000 1.453 55 W HN 0.724 nan 8.180 nan 0.000 0.575 56 S N 1.429 117.161 115.700 0.054 0.000 2.548 56 S HA 0.542 5.059 4.470 0.079 0.000 0.277 56 S C -0.551 174.187 174.600 0.230 0.000 1.315 56 S CA 0.096 58.338 58.200 0.071 0.000 1.050 56 S CB 0.508 63.718 63.200 0.016 0.000 0.918 56 S HN 0.765 nan 8.310 nan 0.000 0.497 57 S N 3.228 119.052 115.700 0.207 0.000 2.668 57 S HA 0.615 5.133 4.470 0.079 0.000 0.277 57 S C 0.324 175.003 174.600 0.130 0.000 1.170 57 S CA 0.276 58.627 58.200 0.252 0.000 0.994 57 S CB 0.294 63.743 63.200 0.416 0.000 1.051 57 S HN 1.709 nan 8.310 nan 0.000 0.484 58 G N 3.991 112.838 108.800 0.078 0.000 2.583 58 G HA2 -0.322 3.686 3.960 0.079 0.000 0.292 58 G HA3 -0.322 3.686 3.960 0.079 0.000 0.292 58 G C 0.979 175.887 174.900 0.014 0.000 1.203 58 G CA 0.910 46.018 45.100 0.012 0.000 0.987 58 G HN 1.960 nan 8.290 nan 0.000 0.554 59 S N -0.664 115.029 115.700 -0.011 0.000 2.631 59 S HA 0.505 5.022 4.470 0.079 0.000 0.217 59 S C 0.867 175.491 174.600 0.040 0.000 0.958 59 S CA 1.610 59.816 58.200 0.010 0.000 0.920 59 S CB 0.295 63.495 63.200 -0.001 0.000 0.776 59 S HN 1.562 nan 8.310 nan 0.000 0.517 60 T N 1.013 115.604 114.554 0.063 0.000 2.565 60 T HA 0.608 5.006 4.350 0.079 0.000 0.253 60 T C -1.272 173.540 174.700 0.186 0.000 0.868 60 T CA 0.264 62.450 62.100 0.143 0.000 1.213 60 T CB 1.051 70.031 68.868 0.188 0.000 1.518 60 T HN 0.443 nan 8.240 nan 0.000 0.474 61 T N 0.497 115.232 114.554 0.301 0.000 2.906 61 T HA 0.723 5.121 4.350 0.079 0.000 0.295 61 T C -0.879 174.029 174.700 0.346 0.000 1.061 61 T CA -0.865 61.375 62.100 0.233 0.000 1.000 61 T CB 1.621 70.614 68.868 0.207 0.000 1.103 61 T HN 0.571 nan 8.240 nan 0.000 0.486 62 M N 2.548 122.143 119.600 -0.009 0.000 2.393 62 M HA 0.525 5.052 4.480 0.079 0.000 0.316 62 M C -2.181 173.871 176.300 -0.413 0.000 1.087 62 M CA -0.774 54.465 55.300 -0.101 0.000 0.937 62 M CB 1.754 34.200 32.600 -0.257 0.000 1.668 62 M HN 0.891 nan 8.290 nan 0.000 0.438 63 Y N 1.427 121.723 120.300 -0.006 0.000 2.446 63 Y HA 0.780 5.381 4.550 0.086 0.000 0.345 63 Y C 0.518 176.425 175.900 0.010 0.000 0.984 63 Y CA -0.516 57.552 58.100 -0.054 0.000 1.058 63 Y CB 2.407 40.778 38.460 -0.149 0.000 1.220 63 Y HN 0.776 nan 8.280 nan 0.000 0.455 64 G N 1.626 110.461 108.800 0.059 0.000 2.695 64 G HA2 0.582 4.590 3.960 0.079 0.000 0.290 64 G HA3 0.582 4.590 3.960 0.079 0.000 0.290 64 G C -1.661 173.299 174.900 0.100 0.000 1.410 64 G CA -1.137 44.031 45.100 0.112 0.000 0.844 64 G HN 0.569 nan 8.290 nan 0.000 0.478 65 L N 0.519 121.811 121.223 0.115 0.000 2.485 65 L HA 0.209 4.597 4.340 0.079 0.000 0.275 65 L C 0.939 177.862 176.870 0.088 0.000 1.207 65 L CA -0.482 54.413 54.840 0.091 0.000 0.855 65 L CB 0.652 42.762 42.059 0.085 0.000 1.114 65 L HN 0.485 nan 8.230 nan 0.000 0.485 66 K N 1.798 122.248 120.400 0.083 0.000 2.524 66 K HA 0.175 4.543 4.320 0.079 0.000 0.279 66 K C 0.893 177.550 176.600 0.095 0.000 0.993 66 K CA 1.200 57.544 56.287 0.094 0.000 1.030 66 K CB 0.222 32.769 32.500 0.079 0.000 0.891 66 K HN 0.717 nan 8.250 nan 0.000 0.488 67 G N 2.279 111.149 108.800 0.116 0.000 2.217 67 G HA2 -0.337 3.671 3.960 0.079 0.000 0.246 67 G HA3 -0.337 3.671 3.960 0.079 0.000 0.246 67 G C 1.046 176.015 174.900 0.115 0.000 0.990 67 G CA 0.622 45.784 45.100 0.104 0.000 0.627 67 G HN 0.849 nan 8.290 nan 0.000 0.522 68 A N 0.548 123.446 122.820 0.131 0.000 1.902 68 A HA 0.326 4.694 4.320 0.079 0.000 0.217 68 A C 2.811 180.493 177.584 0.162 0.000 1.181 68 A CA 2.384 54.497 52.037 0.126 0.000 0.623 68 A CB -1.061 18.010 19.000 0.117 0.000 0.818 68 A HN 1.646 nan 8.150 nan 0.000 0.443 69 G N -0.316 108.641 108.800 0.263 0.000 2.446 69 G HA2 -0.239 3.769 3.960 0.079 0.000 0.217 69 G HA3 -0.239 3.769 3.960 0.079 0.000 0.217 69 G C 1.675 176.657 174.900 0.137 0.000 1.168 69 G CA 1.161 46.444 45.100 0.304 0.000 0.771 69 G HN 0.581 nan 8.290 nan 0.000 0.551 70 K N -0.185 120.279 120.400 0.107 0.000 2.305 70 K HA 0.101 4.469 4.320 0.079 0.000 0.199 70 K C 2.638 179.268 176.600 0.049 0.000 1.047 70 K CA 0.265 56.583 56.287 0.052 0.000 0.976 70 K CB -0.011 32.514 32.500 0.041 0.000 0.765 70 K HN 0.256 nan 8.250 nan 0.000 0.474 71 Q N 0.471 120.308 119.800 0.062 0.000 2.020 71 Q HA -0.141 4.246 4.340 0.079 0.000 0.202 71 Q C 2.264 178.290 176.000 0.043 0.000 0.982 71 Q CA 1.715 57.547 55.803 0.048 0.000 0.838 71 Q CB -0.175 28.594 28.738 0.052 0.000 0.899 71 Q HN 0.326 nan 8.270 nan 0.000 0.423 72 A N 0.899 123.752 122.820 0.055 0.000 1.933 72 A HA -0.104 4.264 4.320 0.079 0.000 0.218 72 A C 2.255 179.860 177.584 0.036 0.000 1.175 72 A CA 1.682 53.748 52.037 0.048 0.000 0.628 72 A CB -0.559 18.480 19.000 0.065 0.000 0.814 72 A HN 0.406 nan 8.150 nan 0.000 0.444 73 A N -0.145 122.696 122.820 0.035 0.000 1.930 73 A HA 0.420 4.788 4.320 0.079 0.000 0.217 73 A C 1.726 179.317 177.584 0.012 0.000 1.175 73 A CA 1.243 53.291 52.037 0.018 0.000 0.627 73 A CB -0.970 18.033 19.000 0.005 0.000 0.815 73 A HN 1.004 nan 8.150 nan 0.000 0.443 74 A N 0.000 122.829 122.820 0.015 0.000 0.000 74 A HA 0.000 4.368 4.320 0.079 0.000 0.000 74 A CA 0.000 52.044 52.037 0.012 0.000 0.000 74 A CB 0.000 19.008 19.000 0.014 0.000 0.000 74 A HN 0.000 nan 8.150 nan 0.000 0.000