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 1o4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.505 174.600 -0.158 0.000 1.055 1 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 I N 3.313 123.739 120.570 -0.239 0.000 2.147 2 I HA -0.393 3.785 4.170 0.013 0.000 0.245 2 I C 2.311 178.152 176.117 -0.461 0.000 1.059 2 I CA 2.448 63.482 61.300 -0.443 0.000 1.320 2 I CB 0.020 37.645 38.000 -0.626 0.000 1.021 2 I HN 0.871 nan 8.210 nan 0.000 0.415 3 Q N 0.518 120.158 119.800 -0.267 0.000 2.500 3 Q HA -0.041 4.307 4.340 0.013 0.000 0.213 3 Q C 1.827 177.799 176.000 -0.047 0.000 0.974 3 Q CA 1.020 56.819 55.803 -0.007 0.000 0.918 3 Q CB -0.313 28.479 28.738 0.091 0.000 0.980 3 Q HN 0.617 nan 8.270 nan 0.000 0.505 4 A N 1.112 123.844 122.820 -0.147 0.000 2.030 4 A HA -0.007 4.320 4.320 0.013 0.000 0.215 4 A C 0.581 178.019 177.584 -0.244 0.000 1.164 4 A CA -0.022 51.924 52.037 -0.152 0.000 0.697 4 A CB 0.105 19.026 19.000 -0.132 0.000 0.827 4 A HN 0.240 nan 8.150 nan 0.000 0.457 5 E N 1.618 121.569 120.200 -0.415 0.000 2.480 5 E HA -0.034 4.324 4.350 0.013 0.000 0.258 5 E C 0.881 177.141 176.600 -0.567 0.000 0.984 5 E CA 0.227 56.175 56.400 -0.754 0.000 0.930 5 E CB 0.430 29.125 29.700 -1.674 0.000 0.936 5 E HN 0.663 nan 8.360 nan 0.000 0.466 6 E N 5.043 124.962 120.200 -0.469 0.000 2.204 6 E HA -0.185 4.172 4.350 0.013 0.000 0.195 6 E C 1.268 177.823 176.600 -0.075 0.000 0.990 6 E CA 1.011 57.267 56.400 -0.240 0.000 0.821 6 E CB -0.259 29.366 29.700 -0.125 0.000 0.750 6 E HN 0.784 nan 8.360 nan 0.000 0.477 7 W N -0.141 121.244 121.300 0.141 0.000 3.180 7 W HA 0.159 4.825 4.660 0.009 0.000 0.254 7 W C -0.010 176.736 176.519 0.378 0.000 1.318 7 W CA -0.891 56.551 57.345 0.162 0.000 1.608 7 W CB -0.802 28.642 29.460 -0.027 0.000 1.124 7 W HN -0.169 nan 8.180 nan 0.000 0.694 8 Y N 1.874 122.275 120.300 0.169 0.000 2.477 8 Y HA 0.233 4.792 4.550 0.016 0.000 0.349 8 Y C 0.108 176.187 175.900 0.299 0.000 0.977 8 Y CA -1.629 56.626 58.100 0.257 0.000 1.214 8 Y CB -0.020 38.389 38.460 -0.084 0.000 1.124 8 Y HN -0.204 nan 8.280 nan 0.000 0.521 9 F N 3.756 123.464 119.950 -0.405 0.000 2.765 9 F HA 0.259 4.793 4.527 0.012 0.000 0.302 9 F C 1.676 177.177 175.800 -0.498 0.000 1.111 9 F CA 0.079 57.874 58.000 -0.341 0.000 1.359 9 F CB -0.492 38.417 39.000 -0.152 0.000 1.097 9 F HN 0.817 nan 8.300 nan 0.000 0.577 10 G N 0.674 108.878 108.800 -0.994 0.000 2.611 10 G HA2 -0.399 3.569 3.960 0.013 0.000 0.301 10 G HA3 -0.399 3.569 3.960 0.013 0.000 0.301 10 G C 0.500 175.313 174.900 -0.144 0.000 1.233 10 G CA 0.047 44.803 45.100 -0.573 0.000 0.993 10 G HN 0.286 nan 8.290 nan 0.000 0.553 11 K N 1.532 121.916 120.400 -0.027 0.000 2.111 11 K HA 0.465 4.792 4.320 0.013 0.000 0.249 11 K C 0.280 176.890 176.600 0.017 0.000 1.157 11 K CA 0.030 56.329 56.287 0.019 0.000 1.048 11 K CB -0.909 31.611 32.500 0.032 0.000 1.498 11 K HN 0.620 nan 8.250 nan 0.000 0.344 12 I N -0.422 120.165 120.570 0.029 0.000 2.730 12 I HA 0.436 4.614 4.170 0.013 0.000 0.298 12 I C 0.098 176.230 176.117 0.025 0.000 1.089 12 I CA -0.916 60.408 61.300 0.040 0.000 1.041 12 I CB 2.010 40.063 38.000 0.088 0.000 1.235 12 I HN 0.195 nan 8.210 nan 0.000 0.423 13 T N 0.696 115.256 114.554 0.011 0.000 2.788 13 T HA 0.296 4.654 4.350 0.013 0.000 0.287 13 T C 1.014 175.693 174.700 -0.034 0.000 1.007 13 T CA -0.251 61.840 62.100 -0.014 0.000 1.005 13 T CB 1.377 70.234 68.868 -0.018 0.000 1.012 13 T HN 0.929 nan 8.240 nan 0.000 0.530 14 R N 0.217 120.662 120.500 -0.092 0.000 2.081 14 R HA -0.110 4.237 4.340 0.013 0.000 0.235 14 R C 2.607 178.851 176.300 -0.093 0.000 1.131 14 R CA 1.493 57.479 56.100 -0.190 0.000 0.960 14 R CB -0.284 29.822 30.300 -0.322 0.000 0.856 14 R HN 0.805 nan 8.270 nan 0.000 0.436 15 R N 0.171 120.638 120.500 -0.056 0.000 2.096 15 R HA -0.177 4.170 4.340 0.013 0.000 0.235 15 R C 2.080 178.385 176.300 0.008 0.000 1.127 15 R CA 1.898 57.988 56.100 -0.016 0.000 0.968 15 R CB -0.145 30.145 30.300 -0.015 0.000 0.861 15 R HN 0.201 nan 8.270 nan 0.000 0.440 16 E N 0.480 120.686 120.200 0.009 0.000 2.047 16 E HA -0.157 4.201 4.350 0.013 0.000 0.191 16 E C 1.845 178.463 176.600 0.029 0.000 0.987 16 E CA 2.020 58.435 56.400 0.025 0.000 0.799 16 E CB -0.205 29.515 29.700 0.033 0.000 0.752 16 E HN 0.374 nan 8.360 nan 0.000 0.449 17 S N 0.059 115.775 115.700 0.026 0.000 2.383 17 S HA -0.239 4.239 4.470 0.013 0.000 0.229 17 S C 1.874 176.498 174.600 0.040 0.000 1.030 17 S CA 1.477 59.687 58.200 0.016 0.000 1.002 17 S CB -0.501 62.734 63.200 0.059 0.000 0.829 17 S HN 0.412 nan 8.310 nan 0.000 0.467 18 E N 0.895 121.142 120.200 0.078 0.000 2.106 18 E HA -0.066 4.292 4.350 0.013 0.000 0.192 18 E C 2.383 179.002 176.600 0.032 0.000 0.984 18 E CA 0.736 57.177 56.400 0.068 0.000 0.806 18 E CB -0.196 29.559 29.700 0.091 0.000 0.750 18 E HN 0.552 nan 8.360 nan 0.000 0.458 19 R N 0.933 121.450 120.500 0.027 0.000 2.083 19 R HA -0.144 4.204 4.340 0.013 0.000 0.237 19 R C 2.309 178.621 176.300 0.019 0.000 1.137 19 R CA 1.099 57.212 56.100 0.022 0.000 0.951 19 R CB -0.176 30.138 30.300 0.023 0.000 0.851 19 R HN 0.170 nan 8.270 nan 0.000 0.434 20 L N 0.408 121.641 121.223 0.016 0.000 2.056 20 L HA -0.180 4.168 4.340 0.013 0.000 0.207 20 L C 2.324 179.187 176.870 -0.011 0.000 1.078 20 L CA 1.139 55.985 54.840 0.010 0.000 0.749 20 L CB -0.242 41.819 42.059 0.003 0.000 0.901 20 L HN 0.271 nan 8.230 nan 0.000 0.433 21 L N -0.763 120.446 121.223 -0.023 0.000 2.313 21 L HA -0.115 4.233 4.340 0.013 0.000 0.214 21 L C 1.876 178.744 176.870 -0.005 0.000 1.119 21 L CA 0.462 55.286 54.840 -0.026 0.000 0.809 21 L CB -0.136 41.899 42.059 -0.040 0.000 0.933 21 L HN 0.247 nan 8.230 nan 0.000 0.449 22 L N 0.013 121.240 121.223 0.007 0.000 2.660 22 L HA 0.018 4.365 4.340 0.013 0.000 0.238 22 L C 0.819 177.701 176.870 0.020 0.000 1.161 22 L CA -0.206 54.645 54.840 0.018 0.000 0.937 22 L CB -0.704 41.368 42.059 0.021 0.000 1.122 22 L HN 0.249 nan 8.230 nan 0.000 0.435 23 N N 1.161 119.868 118.700 0.011 0.000 2.475 23 N HA 0.040 4.788 4.740 0.013 0.000 0.267 23 N C 1.069 176.583 175.510 0.006 0.000 1.169 23 N CA 0.481 53.536 53.050 0.009 0.000 0.947 23 N CB 1.719 40.209 38.487 0.005 0.000 1.061 23 N HN 0.156 nan 8.380 nan 0.000 0.466 24 A N 4.216 127.040 122.820 0.007 0.000 2.084 24 A HA -0.170 4.157 4.320 0.013 0.000 0.221 24 A C 1.666 179.231 177.584 -0.031 0.000 1.161 24 A CA 1.429 53.465 52.037 -0.003 0.000 0.653 24 A CB -0.261 18.739 19.000 -0.001 0.000 0.802 24 A HN 0.869 nan 8.150 nan 0.000 0.457 25 E N 0.135 120.320 120.200 -0.025 0.000 2.427 25 E HA -0.035 4.323 4.350 0.013 0.000 0.196 25 E C -0.319 176.256 176.600 -0.041 0.000 1.028 25 E CA -0.251 56.128 56.400 -0.035 0.000 0.864 25 E CB -0.055 29.632 29.700 -0.022 0.000 0.813 25 E HN 0.499 nan 8.360 nan 0.000 0.514 26 N N 2.826 121.506 118.700 -0.033 0.000 2.470 26 N HA 0.089 4.837 4.740 0.013 0.000 0.268 26 N C -2.156 173.320 175.510 -0.056 0.000 1.136 26 N CA -0.875 52.155 53.050 -0.033 0.000 0.961 26 N CB 0.630 39.105 38.487 -0.019 0.000 1.067 26 N HN 0.057 nan 8.380 nan 0.000 0.468 27 P HA 0.244 nan 4.420 nan 0.000 0.279 27 P C -0.270 176.956 177.300 -0.123 0.000 1.276 27 P CA -0.528 62.510 63.100 -0.103 0.000 0.801 27 P CB 1.249 32.898 31.700 -0.085 0.000 1.127 28 R N -0.485 119.892 120.500 -0.205 0.000 2.640 28 R HA 0.314 4.661 4.340 0.013 0.000 0.270 28 R C 1.267 177.258 176.300 -0.516 0.000 1.024 28 R CA 1.110 56.987 56.100 -0.372 0.000 1.085 28 R CB -0.728 29.210 30.300 -0.603 0.000 0.963 28 R HN 0.915 nan 8.270 nan 0.000 0.426 29 G N 1.621 110.259 108.800 -0.269 0.000 2.195 29 G HA2 -0.271 3.697 3.960 0.013 0.000 0.246 29 G HA3 -0.271 3.697 3.960 0.013 0.000 0.246 29 G C 0.218 175.206 174.900 0.148 0.000 0.984 29 G CA 0.097 45.193 45.100 -0.007 0.000 0.633 29 G HN 0.595 nan 8.290 nan 0.000 0.525 30 T N 1.564 116.167 114.554 0.082 0.000 2.928 30 T HA 0.504 4.862 4.350 0.013 0.000 0.305 30 T C -0.019 174.788 174.700 0.178 0.000 1.035 30 T CA 1.088 63.255 62.100 0.112 0.000 1.145 30 T CB 0.472 69.347 68.868 0.011 0.000 0.963 30 T HN 1.161 nan 8.240 nan 0.000 0.545 31 F N 2.080 122.005 119.950 -0.040 0.000 2.715 31 F HA 0.824 5.358 4.527 0.011 0.000 0.318 31 F C -1.924 173.821 175.800 -0.092 0.000 1.141 31 F CA -1.767 56.196 58.000 -0.063 0.000 0.950 31 F CB 1.178 40.149 39.000 -0.048 0.000 1.374 31 F HN 0.509 nan 8.300 nan 0.000 0.477 32 L N -0.147 121.049 121.223 -0.046 0.000 2.671 32 L HA 0.901 5.249 4.340 0.013 0.000 0.259 32 L C -2.044 174.936 176.870 0.184 0.000 1.021 32 L CA -1.080 53.654 54.840 -0.177 0.000 0.871 32 L CB 1.653 43.231 42.059 -0.802 0.000 1.472 32 L HN 0.629 nan 8.230 nan 0.000 0.410 33 V N 1.203 121.321 119.914 0.340 0.000 2.604 33 V HA 0.896 5.024 4.120 0.013 0.000 0.305 33 V C -0.261 176.042 176.094 0.349 0.000 1.043 33 V CA -0.350 62.213 62.300 0.439 0.000 0.888 33 V CB 1.748 33.960 31.823 0.648 0.000 0.995 33 V HN 1.050 nan 8.190 nan 0.000 0.429 34 R N 2.165 122.860 120.500 0.325 0.000 2.795 34 R HA 0.668 5.015 4.340 0.013 0.000 0.268 34 R C -0.947 175.581 176.300 0.380 0.000 1.041 34 R CA -1.031 55.181 56.100 0.187 0.000 0.927 34 R CB 1.850 32.209 30.300 0.099 0.000 1.235 34 R HN 0.516 nan 8.270 nan 0.000 0.463 35 E N 0.979 121.347 120.200 0.279 0.000 2.383 35 E HA 0.053 4.411 4.350 0.013 0.000 0.264 35 E C -0.422 176.245 176.600 0.112 0.000 1.050 35 E CA -0.118 56.419 56.400 0.228 0.000 0.896 35 E CB 1.170 30.954 29.700 0.141 0.000 0.982 35 E HN 0.454 nan 8.360 nan 0.000 0.424 36 S N 1.638 117.361 115.700 0.038 0.000 2.572 36 S HA -0.031 4.447 4.470 0.013 0.000 0.279 36 S C 0.900 175.496 174.600 -0.006 0.000 1.341 36 S CA -0.142 58.065 58.200 0.012 0.000 1.043 36 S CB 0.752 63.937 63.200 -0.025 0.000 0.887 36 S HN 0.512 nan 8.310 nan 0.000 0.516 37 E N 1.590 121.779 120.200 -0.017 0.000 2.072 37 E HA -0.095 4.263 4.350 0.013 0.000 0.191 37 E C 1.694 178.282 176.600 -0.021 0.000 0.985 37 E CA 1.698 58.085 56.400 -0.021 0.000 0.801 37 E CB -0.021 29.657 29.700 -0.036 0.000 0.750 37 E HN 0.936 nan 8.360 nan 0.000 0.452 38 T N -2.926 111.614 114.554 -0.024 0.000 2.971 38 T HA 0.087 4.445 4.350 0.013 0.000 0.252 38 T C 0.734 175.419 174.700 -0.025 0.000 1.022 38 T CA -0.272 61.815 62.100 -0.022 0.000 0.980 38 T CB 0.494 69.350 68.868 -0.020 0.000 1.044 38 T HN -0.192 nan 8.240 nan 0.000 0.501 39 T N 4.925 119.460 114.554 -0.032 0.000 2.738 39 T HA 0.427 4.784 4.350 0.013 0.000 0.298 39 T C -0.043 174.620 174.700 -0.062 0.000 0.962 39 T CA -0.952 61.124 62.100 -0.040 0.000 0.972 39 T CB 1.071 69.917 68.868 -0.037 0.000 0.928 39 T HN 0.364 nan 8.240 nan 0.000 0.474 40 K N 2.127 122.496 120.400 -0.052 0.000 2.436 40 K HA 0.231 4.559 4.320 0.013 0.000 0.275 40 K C 1.146 177.690 176.600 -0.093 0.000 0.999 40 K CA 0.131 56.381 56.287 -0.061 0.000 0.980 40 K CB -0.518 31.959 32.500 -0.038 0.000 0.919 40 K HN 0.815 nan 8.250 nan 0.000 0.484 41 G N 0.477 109.201 108.800 -0.127 0.000 2.180 41 G HA2 -0.265 3.703 3.960 0.013 0.000 0.263 41 G HA3 -0.265 3.703 3.960 0.013 0.000 0.263 41 G C 0.243 174.968 174.900 -0.293 0.000 0.989 41 G CA 0.689 45.684 45.100 -0.175 0.000 0.692 41 G HN 1.124 nan 8.290 nan 0.000 0.526 42 A N -1.157 121.480 122.820 -0.305 0.000 2.322 42 A HA 0.938 5.266 4.320 0.013 0.000 0.327 42 A C -0.514 176.799 177.584 -0.452 0.000 1.134 42 A CA -0.764 51.096 52.037 -0.296 0.000 0.831 42 A CB 1.204 20.133 19.000 -0.119 0.000 1.288 42 A HN 0.597 nan 8.150 nan 0.000 0.472 43 Y N -1.494 118.883 120.300 0.127 0.000 2.659 43 Y HA 0.601 5.159 4.550 0.014 0.000 0.333 43 Y C 0.099 176.089 175.900 0.150 0.000 1.064 43 Y CA -0.702 57.509 58.100 0.184 0.000 1.141 43 Y CB 2.064 40.680 38.460 0.260 0.000 1.316 43 Y HN 0.682 nan 8.280 nan 0.000 0.509 44 C N 1.863 121.369 119.300 0.343 0.000 2.547 44 C HA 0.568 5.036 4.460 0.013 0.000 0.313 44 C C -1.004 174.146 174.990 0.268 0.000 1.191 44 C CA -0.855 58.311 59.018 0.246 0.000 1.474 44 C CB 1.113 28.953 27.740 0.167 0.000 2.081 44 C HN 0.622 nan 8.230 nan 0.000 0.476 45 L N 3.301 124.670 121.223 0.243 0.000 2.265 45 L HA 0.598 4.946 4.340 0.013 0.000 0.289 45 L C -0.127 176.869 176.870 0.210 0.000 1.033 45 L CA 0.691 55.665 54.840 0.224 0.000 0.814 45 L CB 1.018 43.172 42.059 0.159 0.000 1.203 45 L HN 0.705 nan 8.230 nan 0.000 0.423 46 S N 4.122 119.922 115.700 0.166 0.000 2.437 46 S HA 0.809 5.287 4.470 0.013 0.000 0.305 46 S C -0.710 173.912 174.600 0.037 0.000 1.109 46 S CA -0.577 57.649 58.200 0.043 0.000 1.099 46 S CB 1.542 64.809 63.200 0.111 0.000 1.004 46 S HN 0.456 nan 8.310 nan 0.000 0.475 47 V N 2.631 122.525 119.914 -0.033 0.000 2.709 47 V HA 0.575 4.702 4.120 0.013 0.000 0.308 47 V C 0.086 176.177 176.094 -0.005 0.000 1.062 47 V CA -1.011 61.329 62.300 0.065 0.000 0.901 47 V CB 2.120 34.050 31.823 0.179 0.000 1.003 47 V HN 0.927 nan 8.190 nan 0.000 0.425 48 S N 2.085 117.796 115.700 0.018 0.000 2.586 48 S HA 0.702 5.180 4.470 0.013 0.000 0.274 48 S C -0.775 173.832 174.600 0.012 0.000 1.281 48 S CA -0.335 57.864 58.200 -0.001 0.000 1.035 48 S CB 1.783 64.983 63.200 -0.000 0.000 0.962 48 S HN 0.816 nan 8.310 nan 0.000 0.512 49 D N -0.126 120.291 120.400 0.028 0.000 2.579 49 D HA 0.680 5.328 4.640 0.013 0.000 0.257 49 D C -1.832 174.539 176.300 0.118 0.000 1.176 49 D CA -0.632 53.401 54.000 0.056 0.000 0.914 49 D CB 1.822 42.655 40.800 0.054 0.000 1.431 49 D HN 0.518 nan 8.370 nan 0.000 0.454 50 F N 1.455 121.390 119.950 -0.024 0.000 2.604 50 F HA 0.455 4.990 4.527 0.013 0.000 0.316 50 F C -1.904 173.897 175.800 0.003 0.000 1.136 50 F CA -0.540 57.450 58.000 -0.017 0.000 0.989 50 F CB 1.464 40.445 39.000 -0.031 0.000 1.258 50 F HN 0.338 nan 8.300 nan 0.000 0.451 51 D N 2.762 122.630 120.400 -0.888 0.000 2.599 51 D HA 0.284 4.932 4.640 0.013 0.000 0.252 51 D C -0.624 175.213 176.300 -0.772 0.000 1.232 51 D CA -0.692 52.965 54.000 -0.572 0.000 0.819 51 D CB 0.829 41.507 40.800 -0.204 0.000 1.401 51 D HN 0.267 nan 8.370 nan 0.000 0.429 52 N N 0.016 118.505 118.700 -0.352 0.000 2.309 52 N HA -0.015 4.733 4.740 0.013 0.000 0.182 52 N C 1.620 177.022 175.510 -0.180 0.000 1.018 52 N CA 1.400 54.324 53.050 -0.210 0.000 0.876 52 N CB -0.408 38.053 38.487 -0.043 0.000 0.972 52 N HN 0.594 nan 8.380 nan 0.000 0.434 53 A N 1.150 123.871 122.820 -0.165 0.000 1.855 53 A HA -0.071 4.257 4.320 0.013 0.000 0.215 53 A C 1.972 179.476 177.584 -0.133 0.000 1.191 53 A CA 1.395 53.362 52.037 -0.116 0.000 0.613 53 A CB -0.126 18.823 19.000 -0.085 0.000 0.829 53 A HN 0.222 nan 8.150 nan 0.000 0.442 54 K N -1.753 118.534 120.400 -0.189 0.000 2.360 54 K HA 0.347 4.675 4.320 0.013 0.000 0.196 54 K C 1.092 177.559 176.600 -0.222 0.000 1.049 54 K CA 0.381 56.568 56.287 -0.168 0.000 1.049 54 K CB 0.393 32.811 32.500 -0.136 0.000 0.881 54 K HN 0.629 nan 8.250 nan 0.000 0.542 55 G N 2.079 110.619 108.800 -0.434 0.000 2.552 55 G HA2 -0.303 3.665 3.960 0.013 0.000 0.265 55 G HA3 -0.303 3.665 3.960 0.013 0.000 0.265 55 G C -0.748 173.959 174.900 -0.321 0.000 1.234 55 G CA -0.292 44.520 45.100 -0.479 0.000 0.944 55 G HN 0.151 nan 8.290 nan 0.000 0.568 56 L N 2.258 123.530 121.223 0.081 0.000 2.367 56 L HA 0.634 4.982 4.340 0.013 0.000 0.275 56 L C 0.515 177.409 176.870 0.039 0.000 1.129 56 L CA 0.446 55.386 54.840 0.167 0.000 0.839 56 L CB 0.219 42.405 42.059 0.212 0.000 1.133 56 L HN 1.228 nan 8.230 nan 0.000 0.453 57 N N 2.616 121.328 118.700 0.020 0.000 3.039 57 N HA 0.760 5.508 4.740 0.013 0.000 0.257 57 N C -1.946 173.545 175.510 -0.031 0.000 1.497 57 N CA -1.005 52.037 53.050 -0.014 0.000 0.861 57 N CB 1.674 40.138 38.487 -0.039 0.000 1.479 57 N HN 0.203 nan 8.380 nan 0.000 0.547 58 V N -0.214 119.658 119.914 -0.070 0.000 2.709 58 V HA 0.565 4.692 4.120 0.013 0.000 0.308 58 V C -0.864 175.049 176.094 -0.302 0.000 1.062 58 V CA -0.770 61.432 62.300 -0.164 0.000 0.901 58 V CB 1.738 33.466 31.823 -0.158 0.000 1.003 58 V HN 0.615 nan 8.190 nan 0.000 0.425 59 K N 2.672 122.832 120.400 -0.400 0.000 2.208 59 K HA 0.646 4.973 4.320 0.013 0.000 0.247 59 K C -1.037 175.024 176.600 -0.897 0.000 0.953 59 K CA -0.688 55.268 56.287 -0.550 0.000 0.837 59 K CB 1.820 34.091 32.500 -0.381 0.000 1.131 59 K HN 0.733 nan 8.250 nan 0.000 0.431 60 H N 1.634 120.358 119.070 -0.576 0.000 2.589 60 H HA 0.354 4.918 4.556 0.013 0.000 0.351 60 H C -0.897 174.046 175.328 -0.643 0.000 1.074 60 H CA -0.456 55.334 56.048 -0.430 0.000 1.203 60 H CB 1.257 30.904 29.762 -0.192 0.000 1.558 60 H HN 0.453 nan 8.280 nan 0.000 0.522 61 Y N 0.810 121.160 120.300 0.084 0.000 2.361 61 Y HA 0.211 4.769 4.550 0.013 0.000 0.337 61 Y C 0.465 176.401 175.900 0.060 0.000 0.965 61 Y CA -0.883 57.239 58.100 0.038 0.000 1.091 61 Y CB 2.050 40.486 38.460 -0.041 0.000 1.182 61 Y HN 0.399 nan 8.280 nan 0.000 0.450 62 K N 3.888 124.401 120.400 0.188 0.000 2.322 62 K HA 0.494 4.822 4.320 0.013 0.000 0.283 62 K C -1.088 175.589 176.600 0.128 0.000 1.042 62 K CA -0.125 56.244 56.287 0.137 0.000 0.958 62 K CB 0.482 33.032 32.500 0.084 0.000 0.984 62 K HN 0.713 nan 8.250 nan 0.000 0.473 63 I N 5.726 126.383 120.570 0.145 0.000 2.355 63 I HA 0.301 4.479 4.170 0.013 0.000 0.288 63 I C -0.035 176.117 176.117 0.059 0.000 0.999 63 I CA -0.972 60.412 61.300 0.139 0.000 1.163 63 I CB 1.245 39.417 38.000 0.287 0.000 1.316 63 I HN 0.485 nan 8.210 nan 0.000 0.454 64 R N 4.855 125.220 120.500 -0.225 0.000 2.598 64 R HA 0.571 4.919 4.340 0.013 0.000 0.279 64 R C -0.576 175.480 176.300 -0.407 0.000 0.984 64 R CA -1.038 54.839 56.100 -0.371 0.000 0.999 64 R CB 1.581 31.509 30.300 -0.621 0.000 1.114 64 R HN 0.466 nan 8.270 nan 0.000 0.493 65 K N 1.766 121.994 120.400 -0.286 0.000 2.471 65 K HA 0.405 4.733 4.320 0.013 0.000 0.252 65 K C -0.995 175.457 176.600 -0.248 0.000 0.938 65 K CA -0.498 55.547 56.287 -0.404 0.000 0.796 65 K CB 1.070 33.305 32.500 -0.441 0.000 1.161 65 K HN 0.465 nan 8.250 nan 0.000 0.425 66 L N 3.108 124.218 121.223 -0.189 0.000 2.439 66 L HA 0.312 4.660 4.340 0.013 0.000 0.261 66 L C 0.348 177.165 176.870 -0.089 0.000 1.153 66 L CA -0.444 54.358 54.840 -0.063 0.000 0.808 66 L CB 0.894 42.965 42.059 0.020 0.000 1.126 66 L HN 0.795 nan 8.230 nan 0.000 0.460 67 D N -1.111 119.264 120.400 -0.042 0.000 2.277 67 D HA -0.103 4.544 4.640 0.013 0.000 0.208 67 D C 1.641 177.927 176.300 -0.024 0.000 0.962 67 D CA 0.742 54.722 54.000 -0.032 0.000 0.865 67 D CB 0.140 40.930 40.800 -0.016 0.000 0.939 67 D HN 0.490 nan 8.370 nan 0.000 0.510 68 S N -0.424 115.264 115.700 -0.020 0.000 2.555 68 S HA 0.157 4.635 4.470 0.013 0.000 0.230 68 S C 1.940 176.533 174.600 -0.013 0.000 0.978 68 S CA 0.505 58.699 58.200 -0.010 0.000 0.934 68 S CB 0.057 63.255 63.200 -0.005 0.000 0.766 68 S HN 0.478 nan 8.310 nan 0.000 0.533 69 G N 0.939 109.709 108.800 -0.050 0.000 2.217 69 G HA2 -0.161 3.806 3.960 0.013 0.000 0.246 69 G HA3 -0.161 3.806 3.960 0.013 0.000 0.246 69 G C 0.294 175.142 174.900 -0.087 0.000 0.990 69 G CA -0.334 44.731 45.100 -0.059 0.000 0.627 69 G HN 0.906 nan 8.290 nan 0.000 0.522 70 G N -0.115 108.657 108.800 -0.046 0.000 2.432 70 G HA2 0.564 4.532 3.960 0.013 0.000 0.257 70 G HA3 0.564 4.532 3.960 0.013 0.000 0.257 70 G C -0.479 174.393 174.900 -0.046 0.000 1.238 70 G CA -0.467 44.665 45.100 0.052 0.000 0.838 70 G HN 0.257 nan 8.290 nan 0.000 0.547 71 F N 1.063 121.143 119.950 0.218 0.000 2.450 71 F HA 0.632 5.165 4.527 0.011 0.000 0.332 71 F C 0.011 176.008 175.800 0.329 0.000 1.093 71 F CA -0.408 57.712 58.000 0.199 0.000 1.003 71 F CB 1.903 41.022 39.000 0.199 0.000 1.151 71 F HN 0.631 nan 8.300 nan 0.000 0.474 72 Y N 0.214 120.727 120.300 0.355 0.000 2.641 72 Y HA 0.567 5.124 4.550 0.012 0.000 0.333 72 Y C -0.822 175.221 175.900 0.239 0.000 1.174 72 Y CA -1.412 56.871 58.100 0.305 0.000 1.057 72 Y CB 0.528 39.077 38.460 0.148 0.000 1.322 72 Y HN 0.431 nan 8.280 nan 0.000 0.457 73 I N 0.474 121.276 120.570 0.387 0.000 2.685 73 I HA 0.040 4.218 4.170 0.013 0.000 0.251 73 I C 0.739 177.084 176.117 0.380 0.000 1.102 73 I CA 0.927 62.372 61.300 0.242 0.000 1.442 73 I CB 0.530 38.573 38.000 0.072 0.000 1.194 73 I HN 0.756 nan 8.210 nan 0.000 0.448 74 T N -0.244 114.541 114.554 0.384 0.000 2.797 74 T HA 0.166 4.524 4.350 0.013 0.000 0.279 74 T C 1.147 175.886 174.700 0.064 0.000 0.991 74 T CA -0.273 61.971 62.100 0.240 0.000 0.979 74 T CB 1.294 70.238 68.868 0.126 0.000 0.943 74 T HN 0.273 nan 8.240 nan 0.000 0.444 75 S N 4.967 120.508 115.700 -0.264 0.000 2.469 75 S HA -0.092 4.386 4.470 0.013 0.000 0.238 75 S C 1.744 176.083 174.600 -0.434 0.000 0.998 75 S CA 0.460 58.148 58.200 -0.853 0.000 0.957 75 S CB -0.306 62.498 63.200 -0.661 0.000 0.764 75 S HN 0.803 nan 8.310 nan 0.000 0.514 76 R N 0.939 121.306 120.500 -0.221 0.000 2.235 76 R HA 0.063 4.411 4.340 0.013 0.000 0.213 76 R C 0.045 176.223 176.300 -0.205 0.000 1.059 76 R CA 1.011 57.006 56.100 -0.175 0.000 0.997 76 R CB -0.317 29.922 30.300 -0.101 0.000 0.884 76 R HN 0.358 nan 8.270 nan 0.000 0.462 77 T N 1.742 116.172 114.554 -0.206 0.000 3.068 77 T HA 0.249 4.606 4.350 0.013 0.000 0.364 77 T C -0.558 173.882 174.700 -0.432 0.000 1.161 77 T CA -0.485 61.409 62.100 -0.343 0.000 1.155 77 T CB 1.488 70.226 68.868 -0.216 0.000 1.060 77 T HN 0.042 nan 8.240 nan 0.000 0.513 78 Q N 1.811 121.247 119.800 -0.606 0.000 2.248 78 Q HA 0.763 5.111 4.340 0.013 0.000 0.263 78 Q C -1.088 174.318 176.000 -0.990 0.000 1.007 78 Q CA -0.858 54.665 55.803 -0.467 0.000 0.877 78 Q CB 1.905 30.531 28.738 -0.187 0.000 1.315 78 Q HN 0.485 nan 8.270 nan 0.000 0.454 79 F N -0.131 119.885 119.950 0.111 0.000 2.603 79 F HA 0.328 4.861 4.527 0.009 0.000 0.317 79 F C 0.896 176.820 175.800 0.206 0.000 1.066 79 F CA -0.968 57.090 58.000 0.097 0.000 0.941 79 F CB 1.241 40.278 39.000 0.061 0.000 1.291 79 F HN 0.398 nan 8.300 nan 0.000 0.472 80 N N 0.136 119.023 118.700 0.313 0.000 2.494 80 N HA -0.004 4.744 4.740 0.013 0.000 0.182 80 N C -0.208 175.514 175.510 0.352 0.000 1.076 80 N CA 0.546 53.762 53.050 0.276 0.000 0.908 80 N CB 0.168 38.753 38.487 0.164 0.000 0.967 80 N HN 0.592 nan 8.380 nan 0.000 0.449 81 S N -1.522 114.330 115.700 0.254 0.000 2.588 81 S HA 0.295 4.773 4.470 0.013 0.000 0.269 81 S C 0.396 174.697 174.600 -0.498 0.000 1.157 81 S CA -0.772 57.352 58.200 -0.126 0.000 0.824 81 S CB 1.073 64.247 63.200 -0.044 0.000 1.126 81 S HN -0.129 nan 8.310 nan 0.000 0.464 82 L N 1.388 122.010 121.223 -1.003 0.000 2.083 82 L HA 0.044 4.392 4.340 0.013 0.000 0.209 82 L C 2.505 179.206 176.870 -0.282 0.000 1.083 82 L CA 2.058 56.474 54.840 -0.708 0.000 0.752 82 L CB -1.270 40.395 42.059 -0.657 0.000 0.899 82 L HN 0.881 nan 8.230 nan 0.000 0.433 83 Q N -0.979 118.769 119.800 -0.085 0.000 2.084 83 Q HA -0.229 4.119 4.340 0.013 0.000 0.202 83 Q C 2.262 178.222 176.000 -0.067 0.000 0.978 83 Q CA 1.881 57.729 55.803 0.075 0.000 0.844 83 Q CB -0.286 28.535 28.738 0.138 0.000 0.898 83 Q HN 0.565 nan 8.270 nan 0.000 0.426 84 Q N -0.043 119.707 119.800 -0.083 0.000 2.119 84 Q HA -0.098 4.250 4.340 0.013 0.000 0.201 84 Q C 2.074 177.815 176.000 -0.433 0.000 0.972 84 Q CA 1.008 56.759 55.803 -0.087 0.000 0.847 84 Q CB -0.157 28.648 28.738 0.112 0.000 0.903 84 Q HN 0.392 nan 8.270 nan 0.000 0.433 85 L N -0.026 120.843 121.223 -0.590 0.000 2.017 85 L HA -0.192 4.156 4.340 0.013 0.000 0.208 85 L C 2.116 178.661 176.870 -0.542 0.000 1.073 85 L CA 1.019 55.267 54.840 -0.987 0.000 0.745 85 L CB -0.180 41.653 42.059 -0.378 0.000 0.894 85 L HN 0.053 nan 8.230 nan 0.000 0.432 86 V N 0.262 119.905 119.914 -0.452 0.000 2.343 86 V HA -0.307 3.820 4.120 0.013 0.000 0.247 86 V C 2.814 178.697 176.094 -0.351 0.000 1.051 86 V CA 1.724 63.724 62.300 -0.500 0.000 1.036 86 V CB -1.034 30.300 31.823 -0.815 0.000 0.654 86 V HN 0.624 nan 8.190 nan 0.000 0.451 87 A N -1.028 121.644 122.820 -0.246 0.000 1.933 87 A HA -0.279 4.049 4.320 0.013 0.000 0.218 87 A C 2.152 179.647 177.584 -0.148 0.000 1.175 87 A CA 2.144 54.096 52.037 -0.142 0.000 0.628 87 A CB -0.759 18.205 19.000 -0.060 0.000 0.814 87 A HN 0.674 nan 8.150 nan 0.000 0.444 88 Y N -1.034 119.048 120.300 -0.362 0.000 2.145 88 Y HA -0.244 4.313 4.550 0.011 0.000 0.286 88 Y C 2.037 177.767 175.900 -0.282 0.000 1.145 88 Y CA 1.993 59.893 58.100 -0.333 0.000 1.148 88 Y CB -0.413 37.661 38.460 -0.642 0.000 0.981 88 Y HN 0.374 nan 8.280 nan 0.000 0.507 89 Y N -0.491 119.725 120.300 -0.140 0.000 2.616 89 Y HA -0.116 4.442 4.550 0.013 0.000 0.296 89 Y C 2.350 178.076 175.900 -0.291 0.000 1.154 89 Y CA 0.846 58.823 58.100 -0.205 0.000 1.325 89 Y CB -0.051 38.283 38.460 -0.210 0.000 1.007 89 Y HN 0.091 nan 8.280 nan 0.000 0.542 90 S N -0.759 114.826 115.700 -0.192 0.000 2.527 90 S HA -0.031 4.447 4.470 0.013 0.000 0.222 90 S C 1.735 176.219 174.600 -0.193 0.000 0.985 90 S CA 0.580 58.666 58.200 -0.190 0.000 0.921 90 S CB 0.091 63.192 63.200 -0.165 0.000 0.772 90 S HN 0.301 nan 8.310 nan 0.000 0.529 91 K N 0.357 120.587 120.400 -0.283 0.000 2.350 91 K HA 0.216 4.543 4.320 0.013 0.000 0.196 91 K C 0.031 176.283 176.600 -0.579 0.000 1.084 91 K CA 0.522 56.557 56.287 -0.420 0.000 0.967 91 K CB 0.211 32.400 32.500 -0.518 0.000 0.950 91 K HN 0.394 nan 8.250 nan 0.000 0.512 92 H N -0.436 118.374 119.070 -0.432 0.000 2.481 92 H HA 0.351 4.914 4.556 0.012 0.000 0.333 92 H C 0.538 175.778 175.328 -0.148 0.000 1.066 92 H CA -0.148 55.687 56.048 -0.354 0.000 1.209 92 H CB 2.178 31.570 29.762 -0.615 0.000 1.445 92 H HN 0.013 nan 8.280 nan 0.000 0.488 93 A N 3.036 125.849 122.820 -0.012 0.000 1.898 93 A HA -0.098 4.230 4.320 0.013 0.000 0.214 93 A C 0.754 178.392 177.584 0.090 0.000 1.183 93 A CA 1.089 53.119 52.037 -0.011 0.000 0.622 93 A CB -0.023 18.924 19.000 -0.089 0.000 0.824 93 A HN 0.892 nan 8.150 nan 0.000 0.444 94 D N -2.101 118.370 120.400 0.118 0.000 3.740 94 D HA -0.220 4.428 4.640 0.013 0.000 0.147 94 D C 1.223 177.569 176.300 0.076 0.000 0.885 94 D CA 2.265 56.353 54.000 0.148 0.000 1.051 94 D CB -1.471 39.514 40.800 0.309 0.000 0.480 94 D HN 0.507 nan 8.370 nan 0.000 0.469 95 G N 0.095 108.932 108.800 0.060 0.000 3.042 95 G HA2 0.357 4.325 3.960 0.013 0.000 0.212 95 G HA3 0.357 4.325 3.960 0.013 0.000 0.212 95 G C 0.728 175.576 174.900 -0.086 0.000 1.166 95 G CA -0.046 45.056 45.100 0.002 0.000 0.767 95 G HN 0.311 nan 8.290 nan 0.000 0.546 96 L N 0.570 121.673 121.223 -0.200 0.000 2.453 96 L HA 0.090 4.438 4.340 0.013 0.000 0.261 96 L C 2.345 179.192 176.870 -0.038 0.000 1.179 96 L CA -0.834 53.801 54.840 -0.341 0.000 0.813 96 L CB 0.900 42.681 42.059 -0.463 0.000 1.110 96 L HN 0.278 nan 8.230 nan 0.000 0.466 97 C N -1.239 118.130 119.300 0.115 0.000 2.419 97 C HA -0.000 4.468 4.460 0.013 0.000 0.283 97 C C 0.876 175.971 174.990 0.175 0.000 1.373 97 C CA 0.173 59.285 59.018 0.157 0.000 1.781 97 C CB -1.266 26.590 27.740 0.193 0.000 1.886 97 C HN 0.850 nan 8.230 nan 0.000 0.520 98 H N 0.391 119.468 119.070 0.010 0.000 3.024 98 H HA 0.326 4.889 4.556 0.013 0.000 0.324 98 H C -0.884 174.423 175.328 -0.035 0.000 1.347 98 H CA -0.456 55.594 56.048 0.002 0.000 1.182 98 H CB 1.311 31.089 29.762 0.027 0.000 1.889 98 H HN 0.470 nan 8.280 nan 0.000 0.528 99 R N 2.885 123.239 120.500 -0.244 0.000 2.694 99 R HA 0.318 4.666 4.340 0.013 0.000 0.268 99 R C -0.306 176.048 176.300 0.089 0.000 1.061 99 R CA -0.546 55.502 56.100 -0.088 0.000 1.133 99 R CB 0.564 30.758 30.300 -0.178 0.000 1.020 99 R HN 0.258 nan 8.270 nan 0.000 0.475 100 L N 3.182 124.347 121.223 -0.096 0.000 2.462 100 L HA 0.060 4.408 4.340 0.013 0.000 0.272 100 L C 1.273 178.136 176.870 -0.012 0.000 1.166 100 L CA -0.062 54.642 54.840 -0.226 0.000 0.880 100 L CB 0.891 42.447 42.059 -0.838 0.000 1.142 100 L HN 1.039 nan 8.230 nan 0.000 0.473 101 T N -1.512 113.150 114.554 0.180 0.000 3.587 101 T HA 0.149 4.507 4.350 0.013 0.000 0.221 101 T C 0.665 175.531 174.700 0.276 0.000 0.921 101 T CA 0.450 62.663 62.100 0.189 0.000 1.426 101 T CB 0.379 69.331 68.868 0.139 0.000 1.340 101 T HN 0.593 nan 8.240 nan 0.000 0.423 102 T N 0.517 115.227 114.554 0.260 0.000 2.908 102 T HA 0.694 5.052 4.350 0.013 0.000 0.290 102 T C -0.333 174.357 174.700 -0.016 0.000 1.034 102 T CA -0.834 61.367 62.100 0.169 0.000 1.010 102 T CB 1.620 70.535 68.868 0.078 0.000 1.068 102 T HN 0.288 nan 8.240 nan 0.000 0.481 103 V N 1.677 121.495 119.914 -0.161 0.000 2.585 103 V HA 0.097 4.224 4.120 0.013 0.000 0.296 103 V C 1.468 177.455 176.094 -0.178 0.000 1.035 103 V CA -0.861 61.204 62.300 -0.392 0.000 1.084 103 V CB 0.246 31.988 31.823 -0.136 0.000 0.953 103 V HN 1.230 nan 8.190 nan 0.000 0.483 104 C N 8.681 127.835 119.300 -0.244 0.000 2.590 104 C HA 0.200 4.668 4.460 0.013 0.000 0.411 104 C C -1.125 173.905 174.990 0.066 0.000 1.420 104 C CA -0.940 58.006 59.018 -0.120 0.000 1.643 104 C CB -0.528 27.042 27.740 -0.284 0.000 2.528 104 C HN 0.834 nan 8.230 nan 0.000 0.606 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.151 63.100 0.085 0.000 0.800 105 P CB 0.000 31.723 31.700 0.038 0.000 0.726