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 1oay_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PRHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG DATA SEQUENCE GGTKLTVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.477 177.584 -0.179 0.000 1.274 2 A CA 0.000 51.850 52.037 -0.311 0.000 0.836 2 A CB 0.000 18.512 19.000 -0.814 0.000 0.831 3 V N 2.250 122.114 119.914 -0.084 0.000 2.530 3 V HA 0.336 4.456 4.120 0.000 0.000 0.282 3 V C 0.393 176.500 176.094 0.021 0.000 1.048 3 V CA -0.335 61.957 62.300 -0.014 0.000 0.997 3 V CB 1.539 33.363 31.823 0.003 0.000 0.987 3 V HN 0.676 nan 8.190 nan 0.000 0.477 4 V N 4.697 124.646 119.914 0.058 0.000 2.288 4 V HA 0.220 4.340 4.120 0.000 0.000 0.266 4 V C 0.560 176.702 176.094 0.080 0.000 1.048 4 V CA -0.192 62.158 62.300 0.083 0.000 0.842 4 V CB 1.002 32.883 31.823 0.096 0.000 1.064 4 V HN 0.986 nan 8.190 nan 0.000 0.472 5 T N 5.708 120.304 114.554 0.070 0.000 2.910 5 T HA 0.484 4.834 4.350 0.000 0.000 0.293 5 T C -0.003 174.745 174.700 0.081 0.000 1.015 5 T CA -0.100 62.042 62.100 0.071 0.000 1.094 5 T CB 1.107 70.010 68.868 0.058 0.000 0.968 5 T HN 0.762 nan 8.240 nan 0.000 0.521 6 Q N 0.883 120.737 119.800 0.089 0.000 3.019 6 Q HA 0.418 4.758 4.340 0.000 0.000 0.337 6 Q C -1.004 175.050 176.000 0.089 0.000 0.900 6 Q CA -1.123 54.743 55.803 0.106 0.000 0.800 6 Q CB 1.194 30.011 28.738 0.132 0.000 1.437 6 Q HN 0.537 nan 8.270 nan 0.000 0.505 7 E N 0.294 120.550 120.200 0.094 0.000 2.313 7 E HA 0.172 4.522 4.350 0.000 0.000 0.272 7 E C 0.122 176.761 176.600 0.065 0.000 1.038 7 E CA -0.107 56.335 56.400 0.069 0.000 0.863 7 E CB 1.442 31.178 29.700 0.060 0.000 1.060 7 E HN 0.431 nan 8.360 nan 0.000 0.402 8 S N 1.423 117.153 115.700 0.051 0.000 2.371 8 S HA 0.101 4.571 4.470 0.000 0.000 0.224 8 S C 0.254 174.876 174.600 0.036 0.000 1.029 8 S CA 0.916 59.143 58.200 0.044 0.000 0.978 8 S CB 0.109 63.332 63.200 0.039 0.000 0.833 8 S HN 0.594 nan 8.310 nan 0.000 0.466 9 A N -0.246 122.595 122.820 0.035 0.000 2.605 9 A HA 0.688 5.008 4.320 0.000 0.000 0.294 9 A C -1.557 176.044 177.584 0.028 0.000 1.062 9 A CA -0.730 51.326 52.037 0.033 0.000 0.682 9 A CB 0.827 19.842 19.000 0.026 0.000 1.278 9 A HN 0.328 nan 8.150 nan 0.000 0.410 10 L N 0.042 121.281 121.223 0.027 0.000 2.303 10 L HA 0.857 5.197 4.340 0.000 0.000 0.256 10 L C -0.460 176.417 176.870 0.011 0.000 1.034 10 L CA -0.758 54.090 54.840 0.013 0.000 0.832 10 L CB 2.834 44.892 42.059 -0.002 0.000 1.403 10 L HN 0.710 nan 8.230 nan 0.000 0.419 11 T N -0.018 114.536 114.554 0.000 0.000 3.187 11 T HA 0.268 4.618 4.350 0.000 0.000 0.328 11 T C -0.635 174.058 174.700 -0.011 0.000 0.951 11 T CA -0.292 61.808 62.100 -0.000 0.000 1.049 11 T CB 1.429 70.299 68.868 0.002 0.000 1.015 11 T HN 0.580 nan 8.240 nan 0.000 0.461 12 T N 1.858 116.402 114.554 -0.016 0.000 2.952 12 T HA 0.687 5.037 4.350 0.000 0.000 0.286 12 T C 0.148 174.835 174.700 -0.021 0.000 1.024 12 T CA -0.342 61.742 62.100 -0.027 0.000 1.029 12 T CB 1.076 69.916 68.868 -0.047 0.000 1.094 12 T HN 0.418 nan 8.240 nan 0.000 0.515 13 S N 2.681 118.365 115.700 -0.026 0.000 2.687 13 S HA 0.544 5.014 4.470 0.000 0.000 0.283 13 S C -2.549 172.034 174.600 -0.028 0.000 1.170 13 S CA -1.097 57.090 58.200 -0.022 0.000 1.008 13 S CB 1.102 64.290 63.200 -0.021 0.000 1.026 13 S HN 0.579 nan 8.310 nan 0.000 0.541 14 P HA 0.250 nan 4.420 nan 0.000 0.265 14 P C 0.761 178.041 177.300 -0.034 0.000 1.222 14 P CA 0.771 63.854 63.100 -0.028 0.000 0.767 14 P CB 0.106 31.795 31.700 -0.019 0.000 0.801 15 G N 2.286 111.058 108.800 -0.045 0.000 2.284 15 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 15 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 15 G C 0.167 175.034 174.900 -0.055 0.000 1.009 15 G CA -0.435 44.636 45.100 -0.048 0.000 0.625 15 G HN 0.475 nan 8.290 nan 0.000 0.501 16 E N 1.328 121.496 120.200 -0.054 0.000 2.374 16 E HA 0.487 4.837 4.350 0.000 0.000 0.260 16 E C 0.037 176.592 176.600 -0.075 0.000 1.101 16 E CA 0.180 56.547 56.400 -0.056 0.000 0.907 16 E CB 0.713 30.386 29.700 -0.046 0.000 1.014 16 E HN 0.223 nan 8.360 nan 0.000 0.427 17 T N 0.707 115.216 114.554 -0.074 0.000 2.882 17 T HA 0.385 4.736 4.350 0.000 0.000 0.287 17 T C -0.340 174.306 174.700 -0.090 0.000 0.992 17 T CA -0.510 61.534 62.100 -0.093 0.000 1.076 17 T CB 1.174 69.992 68.868 -0.083 0.000 0.961 17 T HN 0.203 nan 8.240 nan 0.000 0.490 18 V N 2.903 122.747 119.914 -0.116 0.000 2.841 18 V HA 0.662 4.782 4.120 0.000 0.000 0.310 18 V C -0.950 175.062 176.094 -0.138 0.000 1.090 18 V CA -0.453 61.780 62.300 -0.112 0.000 0.930 18 V CB 2.571 34.327 31.823 -0.112 0.000 1.014 18 V HN 0.971 nan 8.190 nan 0.000 0.425 19 T N 7.750 122.238 114.554 -0.110 0.000 2.809 19 T HA 0.582 4.932 4.350 0.000 0.000 0.296 19 T C -0.506 174.136 174.700 -0.098 0.000 1.015 19 T CA -0.230 61.801 62.100 -0.115 0.000 0.954 19 T CB 0.922 69.746 68.868 -0.072 0.000 0.950 19 T HN 0.430 nan 8.240 nan 0.000 0.450 20 L N 3.307 124.435 121.223 -0.157 0.000 2.456 20 L HA 0.689 5.029 4.340 0.000 0.000 0.257 20 L C 1.176 178.078 176.870 0.053 0.000 1.162 20 L CA 0.007 54.803 54.840 -0.075 0.000 0.808 20 L CB 0.784 42.734 42.059 -0.181 0.000 1.136 20 L HN 0.813 nan 8.230 nan 0.000 0.466 21 T N -3.089 111.598 114.554 0.222 0.000 2.865 21 T HA 0.545 4.895 4.350 0.000 0.000 0.294 21 T C -0.974 173.944 174.700 0.363 0.000 1.119 21 T CA -0.778 61.489 62.100 0.277 0.000 1.007 21 T CB 1.476 70.432 68.868 0.146 0.000 1.225 21 T HN 0.610 nan 8.240 nan 0.000 0.515 22 c N 1.965 120.713 118.600 0.247 0.000 3.384 22 c HA 0.583 5.153 4.570 0.000 0.000 0.294 22 c C 0.107 174.241 174.090 0.074 0.000 1.062 22 c CA -0.613 55.783 56.329 0.111 0.000 1.325 22 c CB -1.099 41.381 42.510 -0.050 0.000 1.793 22 c HN 1.096 nan 8.230 nan 0.000 0.563 23 R N 2.299 122.845 120.500 0.077 0.000 2.641 23 R HA 0.514 4.854 4.340 0.000 0.000 0.269 23 R C 0.052 176.394 176.300 0.070 0.000 1.074 23 R CA 0.430 56.569 56.100 0.066 0.000 1.133 23 R CB 0.812 31.149 30.300 0.062 0.000 1.029 23 R HN 0.668 nan 8.270 nan 0.000 0.488 24 S N 0.312 116.059 115.700 0.077 0.000 2.503 24 S HA 0.176 4.646 4.470 0.000 0.000 0.301 24 S C 0.881 175.526 174.600 0.076 0.000 1.087 24 S CA -0.340 57.930 58.200 0.116 0.000 1.042 24 S CB 1.634 64.937 63.200 0.173 0.000 1.043 24 S HN 0.746 nan 8.310 nan 0.000 0.489 25 S N 2.544 118.274 115.700 0.050 0.000 2.414 25 S HA -0.100 4.370 4.470 0.000 0.000 0.227 25 S C 1.907 176.513 174.600 0.011 0.000 1.022 25 S CA 1.430 59.640 58.200 0.016 0.000 0.958 25 S CB -1.256 61.937 63.200 -0.012 0.000 0.797 25 S HN 0.919 nan 8.310 nan 0.000 0.493 26 T N -1.362 113.200 114.554 0.014 0.000 2.821 26 T HA 0.435 4.785 4.350 0.000 0.000 0.267 26 T C 1.196 175.917 174.700 0.035 0.000 1.046 26 T CA 1.038 63.147 62.100 0.015 0.000 1.139 26 T CB -0.711 68.171 68.868 0.025 0.000 0.871 26 T HN 0.859 nan 8.240 nan 0.000 0.454 27 G N 0.476 109.308 108.800 0.054 0.000 2.435 27 G HA2 0.524 4.484 3.960 0.000 0.000 0.228 27 G HA3 0.524 4.484 3.960 0.000 0.000 0.228 27 G C -1.351 173.574 174.900 0.041 0.000 1.198 27 G CA -0.468 44.656 45.100 0.040 0.000 0.948 27 G HN 0.592 nan 8.290 nan 0.000 0.487 28 A N -0.554 122.282 122.820 0.027 0.000 2.371 28 A HA 0.622 4.942 4.320 0.000 0.000 0.257 28 A C 0.236 177.825 177.584 0.009 0.000 1.089 28 A CA -0.180 51.869 52.037 0.020 0.000 0.794 28 A CB 0.724 19.731 19.000 0.011 0.000 1.029 28 A HN 1.349 nan 8.150 nan 0.000 0.488 29 V N 2.903 122.819 119.914 0.003 0.000 2.488 29 V HA 0.407 4.527 4.120 0.000 0.000 0.277 29 V C 1.004 177.072 176.094 -0.042 0.000 1.046 29 V CA 0.377 62.660 62.300 -0.027 0.000 0.986 29 V CB 0.452 32.266 31.823 -0.016 0.000 0.989 29 V HN 1.142 nan 8.190 nan 0.000 0.475 30 T N 0.500 115.004 114.554 -0.082 0.000 2.870 30 T HA 0.290 4.640 4.350 0.000 0.000 0.277 30 T C 1.261 175.869 174.700 -0.153 0.000 1.000 30 T CA 0.176 62.219 62.100 -0.094 0.000 0.982 30 T CB 1.414 70.228 68.868 -0.091 0.000 1.249 30 T HN 0.680 nan 8.240 nan 0.000 0.589 31 T N -1.532 112.919 114.554 -0.170 0.000 3.055 31 T HA -0.037 4.313 4.350 0.000 0.000 0.265 31 T C 2.074 176.421 174.700 -0.588 0.000 1.111 31 T CA 1.005 62.950 62.100 -0.259 0.000 1.118 31 T CB -0.850 67.926 68.868 -0.154 0.000 0.909 31 T HN 0.730 nan 8.240 nan 0.000 0.501 32 S N 1.801 117.214 115.700 -0.477 0.000 2.453 32 S HA -0.049 4.421 4.470 0.000 0.000 0.231 32 S C 1.696 175.948 174.600 -0.580 0.000 1.005 32 S CA 0.802 58.658 58.200 -0.573 0.000 0.949 32 S CB -0.798 62.278 63.200 -0.207 0.000 0.774 32 S HN 0.654 nan 8.310 nan 0.000 0.510 33 N N 0.377 118.824 118.700 -0.422 0.000 2.409 33 N HA 0.107 4.847 4.740 0.000 0.000 0.179 33 N C -0.799 174.646 175.510 -0.108 0.000 1.032 33 N CA 0.428 53.319 53.050 -0.265 0.000 0.898 33 N CB -0.445 37.857 38.487 -0.308 0.000 0.971 33 N HN 0.444 nan 8.380 nan 0.000 0.441 34 Y N -0.655 119.607 120.300 -0.063 0.000 3.001 34 Y HA -0.271 4.279 4.550 0.000 0.000 0.187 34 Y C 0.151 175.999 175.900 -0.087 0.000 1.462 34 Y CA -0.384 57.671 58.100 -0.075 0.000 0.936 34 Y CB -2.133 36.248 38.460 -0.132 0.000 1.337 34 Y HN 0.046 nan 8.280 nan 0.000 0.428 35 A N 1.841 124.673 122.820 0.020 0.000 2.515 35 A HA 0.167 4.487 4.320 0.000 0.000 0.263 35 A C 0.559 178.113 177.584 -0.051 0.000 1.096 35 A CA -0.121 51.880 52.037 -0.059 0.000 0.769 35 A CB 0.070 19.069 19.000 -0.002 0.000 1.040 35 A HN 0.617 nan 8.150 nan 0.000 0.505 36 N N 0.924 119.509 118.700 -0.192 0.000 2.476 36 N HA 0.577 5.317 4.740 0.000 0.000 0.276 36 N C -1.231 174.087 175.510 -0.321 0.000 1.204 36 N CA 0.163 53.145 53.050 -0.113 0.000 0.974 36 N CB 1.100 39.535 38.487 -0.086 0.000 1.204 36 N HN 0.734 nan 8.380 nan 0.000 0.543 37 W N -0.136 121.239 121.300 0.125 0.000 3.425 37 W HA 0.453 5.113 4.660 0.000 0.000 0.318 37 W C -1.226 175.406 176.519 0.188 0.000 1.201 37 W CA -0.587 56.864 57.345 0.176 0.000 1.212 37 W CB 1.163 30.707 29.460 0.141 0.000 1.355 37 W HN -0.019 nan 8.180 nan 0.000 0.515 38 V N 2.156 122.377 119.914 0.512 0.000 2.888 38 V HA 0.407 4.527 4.120 0.000 0.000 0.309 38 V C -0.819 175.452 176.094 0.295 0.000 1.114 38 V CA -1.154 61.375 62.300 0.382 0.000 0.940 38 V CB 1.955 34.041 31.823 0.439 0.000 1.021 38 V HN 0.516 nan 8.190 nan 0.000 0.426 39 Q N 2.657 122.502 119.800 0.075 0.000 2.347 39 Q HA 0.399 4.739 4.340 0.000 0.000 0.262 39 Q C -0.611 175.230 176.000 -0.266 0.000 0.980 39 Q CA -0.348 55.306 55.803 -0.248 0.000 0.867 39 Q CB 1.497 30.050 28.738 -0.309 0.000 1.242 39 Q HN 0.846 nan 8.270 nan 0.000 0.453 40 E N 5.155 125.124 120.200 -0.385 0.000 2.028 40 E HA 0.158 4.508 4.350 0.000 0.000 0.266 40 E C -0.676 175.689 176.600 -0.392 0.000 0.962 40 E CA -0.408 55.634 56.400 -0.596 0.000 0.784 40 E CB 0.562 29.856 29.700 -0.677 0.000 1.114 40 E HN 0.422 nan 8.360 nan 0.000 0.414 41 K N 3.330 123.546 120.400 -0.308 0.000 2.149 41 K HA 0.271 4.592 4.320 0.000 0.000 0.245 41 K C -2.218 174.273 176.600 -0.182 0.000 1.024 41 K CA -1.578 54.592 56.287 -0.196 0.000 0.899 41 K CB 0.002 32.426 32.500 -0.127 0.000 1.038 41 K HN 0.375 nan 8.250 nan 0.000 0.496 42 P HA 0.045 nan 4.420 nan 0.000 0.271 42 P C -0.390 176.829 177.300 -0.134 0.000 1.238 42 P CA 0.107 63.127 63.100 -0.134 0.000 0.794 42 P CB 0.335 31.978 31.700 -0.096 0.000 0.959 43 R N -0.999 119.393 120.500 -0.179 0.000 3.878 43 R HA -0.204 4.136 4.340 0.000 0.000 0.330 43 R C -0.495 175.762 176.300 -0.072 0.000 1.186 43 R CA 0.959 56.969 56.100 -0.151 0.000 0.885 43 R CB -3.249 27.013 30.300 -0.064 0.000 1.377 43 R HN 0.767 nan 8.270 nan 0.000 0.523 44 H N -2.708 116.345 119.070 -0.029 0.000 2.794 44 H HA -0.199 4.357 4.556 0.000 0.000 0.334 44 H C -0.945 174.400 175.328 0.027 0.000 1.154 44 H CA 0.534 56.589 56.048 0.013 0.000 1.129 44 H CB -0.515 29.315 29.762 0.112 0.000 1.600 44 H HN -0.026 nan 8.280 nan 0.000 0.410 45 L N 2.513 123.726 121.223 -0.017 0.000 2.337 45 L HA 0.359 4.699 4.340 0.000 0.000 0.269 45 L C -0.294 176.516 176.870 -0.100 0.000 1.018 45 L CA 0.111 54.953 54.840 0.002 0.000 0.876 45 L CB 0.247 42.291 42.059 -0.026 0.000 1.236 45 L HN 0.190 nan 8.230 nan 0.000 0.436 46 F N 1.294 121.259 119.950 0.025 0.000 2.379 46 F HA 0.674 5.201 4.527 0.000 0.000 0.332 46 F C 0.726 176.532 175.800 0.010 0.000 1.096 46 F CA -0.210 57.800 58.000 0.017 0.000 1.105 46 F CB 1.779 40.782 39.000 0.007 0.000 1.189 46 F HN 0.210 nan 8.300 nan 0.000 0.515 47 T N 1.524 116.185 114.554 0.178 0.000 3.578 47 T HA 0.326 4.676 4.350 0.000 0.000 0.329 47 T C -0.166 174.587 174.700 0.088 0.000 0.913 47 T CA -0.939 61.218 62.100 0.096 0.000 1.029 47 T CB 1.007 69.891 68.868 0.027 0.000 1.045 47 T HN 0.906 nan 8.240 nan 0.000 0.460 48 G N 2.401 111.263 108.800 0.103 0.000 2.299 48 G HA2 0.423 4.383 3.960 0.000 0.000 0.256 48 G HA3 0.423 4.383 3.960 0.000 0.000 0.256 48 G C 0.799 175.733 174.900 0.056 0.000 1.259 48 G CA -0.251 44.913 45.100 0.108 0.000 0.943 48 G HN 0.729 nan 8.290 nan 0.000 0.479 49 L N 2.495 123.752 121.223 0.058 0.000 2.187 49 L HA 0.393 4.733 4.340 0.000 0.000 0.197 49 L C 0.884 177.789 176.870 0.059 0.000 1.090 49 L CA 0.640 55.462 54.840 -0.030 0.000 0.781 49 L CB -0.183 41.762 42.059 -0.190 0.000 0.956 49 L HN 0.380 nan 8.230 nan 0.000 0.463 50 I N -1.154 119.512 120.570 0.160 0.000 2.865 50 I HA 0.629 4.799 4.170 0.000 0.000 0.302 50 I C -0.479 175.767 176.117 0.216 0.000 1.140 50 I CA -0.602 60.810 61.300 0.187 0.000 1.021 50 I CB 2.341 40.468 38.000 0.213 0.000 1.233 50 I HN 0.023 nan 8.210 nan 0.000 0.427 51 G N 1.281 110.171 108.800 0.149 0.000 2.698 51 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 51 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 51 G C -0.066 174.892 174.900 0.097 0.000 1.437 51 G CA -0.159 45.006 45.100 0.108 0.000 0.852 51 G HN 1.092 nan 8.290 nan 0.000 0.499 52 G N -0.242 108.628 108.800 0.116 0.000 2.256 52 G HA2 0.090 4.050 3.960 0.000 0.000 0.272 52 G HA3 0.090 4.050 3.960 0.000 0.000 0.272 52 G C 1.028 176.038 174.900 0.183 0.000 1.076 52 G CA 1.223 46.448 45.100 0.208 0.000 0.882 52 G HN 2.202 nan 8.290 nan 0.000 0.497 53 T N -1.454 113.195 114.554 0.158 0.000 13.540 53 T HA -0.389 3.961 4.350 0.000 0.000 0.419 53 T C 1.505 176.299 174.700 0.157 0.000 1.443 53 T CA 2.250 64.434 62.100 0.139 0.000 2.355 53 T CB -1.337 67.579 68.868 0.079 0.000 2.789 53 T HN 1.795 nan 8.240 nan 0.000 0.530 54 N N 2.131 120.901 118.700 0.116 0.000 2.143 54 N HA 0.144 4.884 4.740 0.000 0.000 0.222 54 N C -0.710 174.849 175.510 0.080 0.000 1.264 54 N CA -0.090 53.016 53.050 0.093 0.000 0.897 54 N CB -0.095 38.431 38.487 0.065 0.000 1.092 54 N HN 0.583 nan 8.380 nan 0.000 0.516 55 N N 1.148 119.897 118.700 0.082 0.000 2.406 55 N HA 0.163 4.903 4.740 0.000 0.000 0.251 55 N C -0.474 175.075 175.510 0.066 0.000 1.069 55 N CA -0.336 52.751 53.050 0.062 0.000 0.947 55 N CB 1.291 39.806 38.487 0.048 0.000 1.111 55 N HN 0.056 nan 8.380 nan 0.000 0.497 56 R N 1.376 121.913 120.500 0.061 0.000 2.582 56 R HA 0.445 4.785 4.340 0.000 0.000 0.271 56 R C -0.007 176.322 176.300 0.048 0.000 1.078 56 R CA -0.429 55.710 56.100 0.064 0.000 1.127 56 R CB 0.628 30.969 30.300 0.069 0.000 1.038 56 R HN 0.556 nan 8.270 nan 0.000 0.500 57 A N 3.724 126.572 122.820 0.046 0.000 2.286 57 A HA 0.457 4.777 4.320 0.000 0.000 0.286 57 A C -2.189 175.414 177.584 0.032 0.000 1.097 57 A CA -1.559 50.498 52.037 0.033 0.000 0.821 57 A CB 0.197 19.216 19.000 0.031 0.000 1.076 57 A HN 0.453 nan 8.150 nan 0.000 0.490 58 P HA 0.366 nan 4.420 nan 0.000 0.271 58 P C 0.844 178.161 177.300 0.028 0.000 1.220 58 P CA 1.446 64.561 63.100 0.025 0.000 0.768 58 P CB 0.858 32.569 31.700 0.018 0.000 0.848 59 G N 1.292 110.112 108.800 0.033 0.000 2.217 59 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 59 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 59 G C 0.031 174.960 174.900 0.049 0.000 0.990 59 G CA -0.157 44.965 45.100 0.037 0.000 0.627 59 G HN 0.534 nan 8.290 nan 0.000 0.522 60 V N 2.790 122.736 119.914 0.054 0.000 2.530 60 V HA 0.438 4.558 4.120 0.000 0.000 0.282 60 V C -1.227 174.947 176.094 0.132 0.000 1.048 60 V CA -1.295 61.048 62.300 0.072 0.000 0.997 60 V CB 1.126 32.975 31.823 0.043 0.000 0.987 60 V HN 0.174 nan 8.190 nan 0.000 0.477 61 P HA 0.046 nan 4.420 nan 0.000 0.265 61 P C 0.434 177.868 177.300 0.223 0.000 1.187 61 P CA 0.115 63.349 63.100 0.223 0.000 0.766 61 P CB 0.614 32.500 31.700 0.310 0.000 0.820 62 A N 3.968 126.852 122.820 0.106 0.000 2.206 62 A HA -0.119 4.201 4.320 0.000 0.000 0.211 62 A C 1.955 179.549 177.584 0.018 0.000 1.158 62 A CA 0.665 52.743 52.037 0.069 0.000 0.761 62 A CB -0.707 18.314 19.000 0.035 0.000 0.801 62 A HN 0.658 nan 8.150 nan 0.000 0.473 63 R N -1.249 119.219 120.500 -0.052 0.000 2.115 63 R HA 0.007 4.347 4.340 0.000 0.000 0.230 63 R C -0.249 175.889 176.300 -0.270 0.000 1.111 63 R CA 0.546 56.522 56.100 -0.207 0.000 0.976 63 R CB -0.647 29.448 30.300 -0.341 0.000 0.870 63 R HN 0.331 nan 8.270 nan 0.000 0.445 64 F N 2.545 122.463 119.950 -0.053 0.000 2.495 64 F HA 0.164 4.691 4.527 0.000 0.000 0.365 64 F C 0.539 176.290 175.800 -0.082 0.000 1.090 64 F CA 0.005 57.952 58.000 -0.088 0.000 1.235 64 F CB 1.066 40.034 39.000 -0.053 0.000 1.119 64 F HN 0.140 nan 8.300 nan 0.000 0.562 65 S N 1.545 117.264 115.700 0.033 0.000 2.546 65 S HA 0.850 5.320 4.470 0.000 0.000 0.274 65 S C -0.614 173.962 174.600 -0.041 0.000 1.121 65 S CA -0.882 57.319 58.200 0.002 0.000 0.887 65 S CB 1.630 64.817 63.200 -0.022 0.000 1.094 65 S HN 0.890 nan 8.310 nan 0.000 0.474 66 G N 0.646 109.451 108.800 0.008 0.000 2.420 66 G HA2 0.745 4.705 3.960 0.000 0.000 0.331 66 G HA3 0.745 4.705 3.960 0.000 0.000 0.331 66 G C -0.494 174.435 174.900 0.048 0.000 1.168 66 G CA -0.404 44.719 45.100 0.038 0.000 0.936 66 G HN 1.667 nan 8.290 nan 0.000 0.479 67 S N -0.041 115.698 115.700 0.066 0.000 2.661 67 S HA 0.561 5.031 4.470 0.000 0.000 0.268 67 S C -1.274 173.369 174.600 0.071 0.000 1.162 67 S CA -0.888 57.344 58.200 0.053 0.000 0.817 67 S CB 1.153 64.367 63.200 0.022 0.000 1.141 67 S HN 0.550 nan 8.310 nan 0.000 0.477 68 L N 1.492 122.744 121.223 0.048 0.000 2.387 68 L HA 0.505 4.845 4.340 0.000 0.000 0.259 68 L C -1.091 175.799 176.870 0.033 0.000 1.050 68 L CA -0.419 54.448 54.840 0.045 0.000 0.922 68 L CB 0.559 42.633 42.059 0.026 0.000 1.280 68 L HN 0.583 nan 8.230 nan 0.000 0.449 69 I N 3.152 123.746 120.570 0.039 0.000 2.278 69 I HA 0.320 4.490 4.170 0.000 0.000 0.296 69 I C 1.308 177.442 176.117 0.029 0.000 1.121 69 I CA 0.226 61.542 61.300 0.027 0.000 1.267 69 I CB 0.287 38.301 38.000 0.023 0.000 1.447 69 I HN 0.793 nan 8.210 nan 0.000 0.509 70 G N 6.078 114.890 108.800 0.021 0.000 2.536 70 G HA2 -0.319 3.641 3.960 0.000 0.000 0.277 70 G HA3 -0.319 3.641 3.960 0.000 0.000 0.277 70 G C 0.479 175.391 174.900 0.021 0.000 1.155 70 G CA 0.093 45.204 45.100 0.019 0.000 0.960 70 G HN 0.570 nan 8.290 nan 0.000 0.544 71 N N 2.360 121.076 118.700 0.025 0.000 2.279 71 N HA 0.285 5.025 4.740 0.000 0.000 0.226 71 N C 0.094 175.626 175.510 0.036 0.000 1.126 71 N CA 0.669 53.734 53.050 0.026 0.000 0.846 71 N CB 0.601 39.103 38.487 0.025 0.000 1.050 71 N HN 0.638 nan 8.380 nan 0.000 0.502 72 K N -0.397 120.031 120.400 0.047 0.000 2.508 72 K HA 0.684 5.005 4.320 0.000 0.000 0.260 72 K C -0.796 175.859 176.600 0.092 0.000 0.949 72 K CA -0.867 55.461 56.287 0.069 0.000 0.834 72 K CB 2.376 34.926 32.500 0.084 0.000 1.365 72 K HN -0.055 nan 8.250 nan 0.000 0.437 73 A N 0.898 123.795 122.820 0.129 0.000 2.272 73 A HA 0.829 5.149 4.320 0.000 0.000 0.275 73 A C -0.672 177.109 177.584 0.330 0.000 1.096 73 A CA -0.075 52.090 52.037 0.213 0.000 0.822 73 A CB 0.618 19.755 19.000 0.228 0.000 1.088 73 A HN 0.759 nan 8.150 nan 0.000 0.495 74 A N -0.789 122.243 122.820 0.354 0.000 2.604 74 A HA 0.604 4.924 4.320 0.000 0.000 0.295 74 A C -1.582 175.879 177.584 -0.204 0.000 1.067 74 A CA -0.371 51.761 52.037 0.158 0.000 0.683 74 A CB 1.186 20.211 19.000 0.042 0.000 1.281 74 A HN 1.744 nan 8.150 nan 0.000 0.407 75 L N 1.625 122.472 121.223 -0.627 0.000 2.433 75 L HA 0.516 4.856 4.340 0.000 0.000 0.256 75 L C -0.344 176.255 176.870 -0.451 0.000 1.063 75 L CA 0.282 54.627 54.840 -0.825 0.000 0.922 75 L CB 1.148 42.240 42.059 -1.612 0.000 1.238 75 L HN 0.602 nan 8.230 nan 0.000 0.466 76 T N 5.755 120.144 114.554 -0.274 0.000 2.738 76 T HA 0.377 4.727 4.350 0.000 0.000 0.293 76 T C 0.564 175.125 174.700 -0.233 0.000 0.913 76 T CA 0.252 62.226 62.100 -0.210 0.000 1.103 76 T CB -0.154 68.630 68.868 -0.140 0.000 0.880 76 T HN 0.367 nan 8.240 nan 0.000 0.526 77 I N 4.135 124.535 120.570 -0.283 0.000 2.241 77 I HA 0.113 4.283 4.170 0.000 0.000 0.294 77 I C 0.641 176.584 176.117 -0.290 0.000 1.145 77 I CA -0.443 60.624 61.300 -0.388 0.000 1.261 77 I CB -0.087 37.656 38.000 -0.430 0.000 1.475 77 I HN 0.478 nan 8.210 nan 0.000 0.533 78 T N 4.603 119.006 114.554 -0.251 0.000 2.738 78 T HA 0.354 4.704 4.350 0.000 0.000 0.293 78 T C 0.780 175.374 174.700 -0.177 0.000 0.913 78 T CA -0.163 61.832 62.100 -0.176 0.000 1.103 78 T CB 0.599 69.387 68.868 -0.132 0.000 0.880 78 T HN 0.958 nan 8.240 nan 0.000 0.526 79 G N 2.683 111.396 108.800 -0.145 0.000 2.738 79 G HA2 0.124 4.084 3.960 0.000 0.000 0.262 79 G HA3 0.124 4.084 3.960 0.000 0.000 0.262 79 G C 0.036 174.846 174.900 -0.150 0.000 1.032 79 G CA -0.614 44.411 45.100 -0.124 0.000 1.278 79 G HN 1.130 nan 8.290 nan 0.000 0.537 80 A N 2.315 125.056 122.820 -0.131 0.000 2.401 80 A HA 0.697 5.017 4.320 0.000 0.000 0.259 80 A C 0.628 178.168 177.584 -0.073 0.000 1.103 80 A CA -0.042 51.922 52.037 -0.123 0.000 0.789 80 A CB 0.558 19.502 19.000 -0.095 0.000 1.035 80 A HN 0.666 nan 8.150 nan 0.000 0.491 81 Q N 0.420 120.188 119.800 -0.053 0.000 2.169 81 Q HA 0.324 4.665 4.340 0.000 0.000 0.234 81 Q C 1.432 177.437 176.000 0.009 0.000 0.980 81 Q CA 0.327 56.120 55.803 -0.017 0.000 0.941 81 Q CB 0.761 29.498 28.738 -0.001 0.000 1.199 81 Q HN 0.906 nan 8.270 nan 0.000 0.496 82 T N -2.679 111.882 114.554 0.011 0.000 2.951 82 T HA -0.128 4.222 4.350 0.000 0.000 0.268 82 T C 1.203 175.921 174.700 0.030 0.000 1.073 82 T CA 1.331 63.441 62.100 0.017 0.000 1.134 82 T CB 0.006 68.880 68.868 0.009 0.000 0.884 82 T HN 0.686 nan 8.240 nan 0.000 0.479 83 E N 1.412 121.635 120.200 0.039 0.000 2.347 83 E HA -0.126 4.224 4.350 0.000 0.000 0.196 83 E C 0.825 177.476 176.600 0.086 0.000 1.008 83 E CA 0.958 57.388 56.400 0.050 0.000 0.852 83 E CB -0.417 29.314 29.700 0.052 0.000 0.783 83 E HN 0.397 nan 8.360 nan 0.000 0.505 84 D N 1.801 122.273 120.400 0.120 0.000 2.348 84 D HA -0.088 4.552 4.640 0.000 0.000 0.216 84 D C 0.341 176.766 176.300 0.208 0.000 0.970 84 D CA 0.487 54.621 54.000 0.223 0.000 0.889 84 D CB -0.262 40.665 40.800 0.212 0.000 0.912 84 D HN 0.377 nan 8.370 nan 0.000 0.524 85 E N 0.601 120.867 120.200 0.110 0.000 2.311 85 E HA 0.225 4.575 4.350 0.000 0.000 0.247 85 E C -0.696 175.920 176.600 0.027 0.000 1.215 85 E CA -0.275 56.172 56.400 0.078 0.000 0.957 85 E CB -0.113 29.609 29.700 0.037 0.000 1.020 85 E HN 0.144 nan 8.360 nan 0.000 0.461 86 A N 4.200 127.033 122.820 0.021 0.000 2.566 86 A HA 0.420 4.740 4.320 0.000 0.000 0.290 86 A C -0.928 176.511 177.584 -0.242 0.000 1.071 86 A CA -0.872 51.068 52.037 -0.162 0.000 0.658 86 A CB 0.646 19.468 19.000 -0.297 0.000 1.285 86 A HN 0.512 nan 8.150 nan 0.000 0.427 87 I N -0.009 120.372 120.570 -0.314 0.000 2.720 87 I HA 0.327 4.497 4.170 0.000 0.000 0.287 87 I C -1.003 174.810 176.117 -0.507 0.000 1.090 87 I CA 0.100 61.212 61.300 -0.312 0.000 1.384 87 I CB 0.554 38.364 38.000 -0.318 0.000 1.420 87 I HN 0.556 nan 8.210 nan 0.000 0.575 88 Y N 4.406 124.595 120.300 -0.185 0.000 2.445 88 Y HA 0.393 4.943 4.550 0.000 0.000 0.332 88 Y C -0.705 175.228 175.900 0.056 0.000 1.037 88 Y CA -0.538 57.595 58.100 0.054 0.000 1.296 88 Y CB 0.720 39.290 38.460 0.183 0.000 1.099 88 Y HN 0.245 nan 8.280 nan 0.000 0.496 89 F N 2.410 122.582 119.950 0.370 0.000 2.384 89 F HA 0.477 5.004 4.527 0.000 0.000 0.338 89 F C 1.007 176.925 175.800 0.195 0.000 1.103 89 F CA -0.853 57.325 58.000 0.297 0.000 1.157 89 F CB 0.582 39.766 39.000 0.306 0.000 1.167 89 F HN 0.481 nan 8.300 nan 0.000 0.529 90 c N 1.041 119.686 118.600 0.075 0.000 2.451 90 c HA 0.996 5.566 4.570 0.000 0.000 0.391 90 c C -0.258 173.707 174.090 -0.209 0.000 1.286 90 c CA -0.780 55.265 56.329 -0.473 0.000 1.935 90 c CB 0.926 42.765 42.510 -1.118 0.000 2.188 90 c HN 1.118 nan 8.230 nan 0.000 0.523 91 A N 1.353 123.941 122.820 -0.386 0.000 2.579 91 A HA 0.610 4.930 4.320 0.000 0.000 0.288 91 A C -1.027 176.374 177.584 -0.305 0.000 1.079 91 A CA -0.340 51.442 52.037 -0.425 0.000 0.889 91 A CB -0.007 18.532 19.000 -0.768 0.000 1.439 91 A HN 0.931 nan 8.150 nan 0.000 0.399 92 L N 2.364 123.452 121.223 -0.226 0.000 2.357 92 L HA 0.502 4.842 4.340 0.000 0.000 0.273 92 L C 0.044 176.731 176.870 -0.306 0.000 1.080 92 L CA -0.597 54.075 54.840 -0.282 0.000 0.803 92 L CB 1.334 43.172 42.059 -0.368 0.000 1.174 92 L HN 0.793 nan 8.230 nan 0.000 0.443 93 W N 2.363 123.327 121.300 -0.560 0.000 2.433 93 W HA 0.254 4.914 4.660 0.000 0.000 0.315 93 W C -0.748 175.436 176.519 -0.558 0.000 1.087 93 W CA -0.545 56.557 57.345 -0.405 0.000 1.205 93 W CB 1.309 30.687 29.460 -0.136 0.000 1.288 93 W HN 0.533 nan 8.180 nan 0.000 0.504 94 Y N 3.175 122.956 120.300 -0.864 0.000 2.458 94 Y HA 0.001 4.551 4.550 0.000 0.000 0.256 94 Y C 1.526 177.085 175.900 -0.569 0.000 1.159 94 Y CA 0.781 58.516 58.100 -0.610 0.000 1.261 94 Y CB 0.574 38.677 38.460 -0.595 0.000 1.119 94 Y HN 0.564 nan 8.280 nan 0.000 0.524 95 S N -0.745 114.467 115.700 -0.813 0.000 1.538 95 S HA -0.192 4.278 4.470 0.000 0.000 0.249 95 S C 0.812 175.256 174.600 -0.261 0.000 0.938 95 S CA 1.096 59.148 58.200 -0.246 0.000 1.162 95 S CB -1.212 61.956 63.200 -0.052 0.000 1.368 95 S HN 0.686 nan 8.310 nan 0.000 0.522 96 N N 1.112 119.429 118.700 -0.639 0.000 2.104 96 N HA 0.172 4.912 4.740 0.000 0.000 0.227 96 N C -0.051 175.146 175.510 -0.522 0.000 1.321 96 N CA 0.618 53.485 53.050 -0.305 0.000 0.877 96 N CB 0.312 38.763 38.487 -0.060 0.000 1.117 96 N HN 0.764 nan 8.380 nan 0.000 0.486 97 H N -1.634 116.642 119.070 -1.323 0.000 2.932 97 H HA 0.425 4.981 4.556 0.000 0.000 0.307 97 H C -1.656 173.309 175.328 -0.605 0.000 1.391 97 H CA -0.925 54.668 56.048 -0.759 0.000 1.130 97 H CB 0.500 30.128 29.762 -0.224 0.000 1.836 97 H HN -0.079 nan 8.280 nan 0.000 0.522 98 L N 0.822 122.068 121.223 0.039 0.000 2.352 98 L HA 0.608 4.948 4.340 0.000 0.000 0.269 98 L C -0.589 176.256 176.870 -0.042 0.000 1.034 98 L CA -1.292 53.582 54.840 0.056 0.000 0.806 98 L CB 1.846 43.937 42.059 0.053 0.000 1.244 98 L HN 0.416 nan 8.230 nan 0.000 0.447 99 V N 1.890 121.738 119.914 -0.110 0.000 2.610 99 V HA 0.304 4.424 4.120 0.000 0.000 0.298 99 V C -0.557 175.487 176.094 -0.082 0.000 1.067 99 V CA -0.645 61.656 62.300 0.001 0.000 0.894 99 V CB 1.569 33.440 31.823 0.080 0.000 1.015 99 V HN 0.400 nan 8.190 nan 0.000 0.432 100 F N 2.174 122.160 119.950 0.059 0.000 2.380 100 F HA 0.701 5.228 4.527 0.000 0.000 0.325 100 F C 1.323 177.176 175.800 0.089 0.000 1.136 100 F CA 0.654 58.685 58.000 0.051 0.000 1.171 100 F CB 1.040 40.033 39.000 -0.010 0.000 1.230 100 F HN 0.589 nan 8.300 nan 0.000 0.554 101 G N -0.017 108.990 108.800 0.346 0.000 2.568 101 G HA2 0.420 4.380 3.960 0.000 0.000 0.293 101 G HA3 0.420 4.380 3.960 0.000 0.000 0.293 101 G C 0.918 176.037 174.900 0.365 0.000 1.347 101 G CA -0.328 44.934 45.100 0.270 0.000 1.039 101 G HN 0.837 nan 8.290 nan 0.000 0.523 102 G N -1.517 107.442 108.800 0.266 0.000 2.421 102 G HA2 0.437 4.397 3.960 0.000 0.000 0.217 102 G HA3 0.437 4.397 3.960 0.000 0.000 0.217 102 G C 0.991 176.049 174.900 0.264 0.000 1.143 102 G CA 1.107 46.362 45.100 0.258 0.000 0.784 102 G HN 2.053 nan 8.290 nan 0.000 0.541 103 G N -2.228 106.638 108.800 0.110 0.000 2.650 103 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 103 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 103 G C -0.633 174.188 174.900 -0.132 0.000 1.205 103 G CA -0.318 44.585 45.100 -0.330 0.000 0.781 103 G HN 0.659 nan 8.290 nan 0.000 0.648 104 T N 1.441 115.933 114.554 -0.104 0.000 2.930 104 T HA 0.422 4.772 4.350 0.000 0.000 0.313 104 T C 0.275 175.007 174.700 0.054 0.000 1.019 104 T CA -0.597 61.523 62.100 0.034 0.000 1.004 104 T CB 1.340 70.286 68.868 0.130 0.000 0.987 104 T HN 0.696 nan 8.240 nan 0.000 0.456 105 K N 4.143 124.553 120.400 0.016 0.000 2.228 105 K HA 0.251 4.571 4.320 0.000 0.000 0.284 105 K C -0.188 176.456 176.600 0.073 0.000 1.088 105 K CA -0.589 55.714 56.287 0.027 0.000 0.941 105 K CB 0.049 32.551 32.500 0.002 0.000 1.158 105 K HN 0.368 nan 8.250 nan 0.000 0.438 106 L N 4.027 125.340 121.223 0.150 0.000 2.367 106 L HA 0.200 4.541 4.340 0.000 0.000 0.275 106 L C -0.682 176.244 176.870 0.092 0.000 1.129 106 L CA 0.826 55.748 54.840 0.136 0.000 0.839 106 L CB 1.445 43.644 42.059 0.234 0.000 1.133 106 L HN 0.503 nan 8.230 nan 0.000 0.453 107 T N 4.777 119.363 114.554 0.053 0.000 2.864 107 T HA 0.417 4.767 4.350 0.000 0.000 0.299 107 T C -0.729 173.986 174.700 0.024 0.000 1.011 107 T CA -0.382 61.739 62.100 0.034 0.000 0.975 107 T CB 1.007 69.888 68.868 0.021 0.000 0.962 107 T HN 0.308 nan 8.240 nan 0.000 0.448 108 V N 5.697 125.626 119.914 0.026 0.000 2.406 108 V HA 0.373 4.493 4.120 0.000 0.000 0.272 108 V C 0.600 176.697 176.094 0.006 0.000 1.043 108 V CA -0.699 61.609 62.300 0.013 0.000 0.915 108 V CB 0.656 32.489 31.823 0.017 0.000 0.988 108 V HN 0.736 nan 8.190 nan 0.000 0.466 109 L N 0.000 121.223 121.223 0.000 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 109 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502