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 1o4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 0.000 174.499 174.600 -0.168 0.000 1.055 1 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 2 I N 1.227 121.661 120.570 -0.226 0.000 2.361 2 I HA -0.161 4.016 4.170 0.012 0.000 0.251 2 I C 1.649 177.493 176.117 -0.456 0.000 1.133 2 I CA 1.554 62.614 61.300 -0.400 0.000 1.413 2 I CB -0.420 37.277 38.000 -0.504 0.000 1.073 2 I HN 0.701 nan 8.210 nan 0.000 0.424 3 Q N 1.167 120.790 119.800 -0.295 0.000 2.291 3 Q HA -0.054 4.293 4.340 0.012 0.000 0.205 3 Q C 2.224 178.178 176.000 -0.076 0.000 0.970 3 Q CA 1.505 57.251 55.803 -0.096 0.000 0.876 3 Q CB -0.061 28.669 28.738 -0.013 0.000 0.935 3 Q HN 0.743 nan 8.270 nan 0.000 0.455 4 A N 0.868 123.599 122.820 -0.149 0.000 2.067 4 A HA -0.048 4.279 4.320 0.012 0.000 0.217 4 A C 0.702 178.148 177.584 -0.230 0.000 1.156 4 A CA 0.252 52.201 52.037 -0.148 0.000 0.683 4 A CB 0.129 19.053 19.000 -0.126 0.000 0.808 4 A HN 0.111 nan 8.150 nan 0.000 0.455 5 E N 1.264 121.232 120.200 -0.386 0.000 2.376 5 E HA 0.007 4.364 4.350 0.012 0.000 0.266 5 E C 0.816 177.102 176.600 -0.523 0.000 1.009 5 E CA 0.063 56.050 56.400 -0.687 0.000 0.902 5 E CB 0.530 29.340 29.700 -1.484 0.000 0.972 5 E HN 0.626 nan 8.360 nan 0.000 0.439 6 E N 4.726 124.665 120.200 -0.435 0.000 2.268 6 E HA -0.164 4.194 4.350 0.012 0.000 0.195 6 E C 1.157 177.744 176.600 -0.023 0.000 0.995 6 E CA 0.870 57.154 56.400 -0.193 0.000 0.836 6 E CB -0.190 29.456 29.700 -0.091 0.000 0.763 6 E HN 0.763 nan 8.360 nan 0.000 0.491 7 W N -0.183 121.207 121.300 0.149 0.000 3.256 7 W HA 0.210 4.875 4.660 0.009 0.000 0.269 7 W C -0.141 176.568 176.519 0.317 0.000 1.310 7 W CA -0.960 56.480 57.345 0.157 0.000 1.673 7 W CB -0.761 28.707 29.460 0.014 0.000 1.115 7 W HN -0.175 nan 8.180 nan 0.000 0.686 8 Y N 1.789 122.193 120.300 0.172 0.000 2.425 8 Y HA 0.256 4.816 4.550 0.015 0.000 0.347 8 Y C 0.156 176.255 175.900 0.332 0.000 0.976 8 Y CA -1.543 56.703 58.100 0.243 0.000 1.190 8 Y CB 0.117 38.532 38.460 -0.076 0.000 1.136 8 Y HN -0.205 nan 8.280 nan 0.000 0.517 9 F N 3.671 123.360 119.950 -0.436 0.000 2.765 9 F HA 0.257 4.791 4.527 0.011 0.000 0.302 9 F C 1.677 177.206 175.800 -0.450 0.000 1.111 9 F CA 0.199 58.003 58.000 -0.327 0.000 1.359 9 F CB -0.418 38.485 39.000 -0.162 0.000 1.097 9 F HN 0.828 nan 8.300 nan 0.000 0.577 10 G N 0.571 108.860 108.800 -0.852 0.000 2.556 10 G HA2 -0.391 3.577 3.960 0.012 0.000 0.283 10 G HA3 -0.391 3.577 3.960 0.012 0.000 0.283 10 G C 0.512 175.348 174.900 -0.107 0.000 1.177 10 G CA 0.019 44.834 45.100 -0.474 0.000 0.978 10 G HN 0.256 nan 8.290 nan 0.000 0.554 11 K N 1.654 122.059 120.400 0.007 0.000 2.155 11 K HA 0.446 4.773 4.320 0.012 0.000 0.240 11 K C 0.437 177.055 176.600 0.030 0.000 1.193 11 K CA 0.030 56.341 56.287 0.039 0.000 1.104 11 K CB -1.031 31.501 32.500 0.053 0.000 1.558 11 K HN 0.587 nan 8.250 nan 0.000 0.313 12 I N -0.883 119.708 120.570 0.035 0.000 2.785 12 I HA 0.445 4.622 4.170 0.012 0.000 0.302 12 I C 0.197 176.332 176.117 0.029 0.000 1.069 12 I CA -0.970 60.357 61.300 0.044 0.000 1.045 12 I CB 1.925 39.977 38.000 0.087 0.000 1.236 12 I HN 0.122 nan 8.210 nan 0.000 0.429 13 T N 0.431 114.996 114.554 0.018 0.000 2.816 13 T HA 0.288 4.645 4.350 0.012 0.000 0.282 13 T C 1.016 175.703 174.700 -0.022 0.000 0.993 13 T CA -0.336 61.761 62.100 -0.005 0.000 0.994 13 T CB 1.430 70.292 68.868 -0.009 0.000 1.025 13 T HN 0.903 nan 8.240 nan 0.000 0.529 14 R N 0.150 120.606 120.500 -0.074 0.000 2.081 14 R HA -0.111 4.237 4.340 0.012 0.000 0.235 14 R C 2.613 178.877 176.300 -0.061 0.000 1.131 14 R CA 1.479 57.485 56.100 -0.157 0.000 0.960 14 R CB -0.299 29.825 30.300 -0.293 0.000 0.856 14 R HN 0.806 nan 8.270 nan 0.000 0.436 15 R N 0.262 120.740 120.500 -0.037 0.000 2.081 15 R HA -0.188 4.160 4.340 0.012 0.000 0.235 15 R C 2.109 178.421 176.300 0.021 0.000 1.131 15 R CA 1.978 58.077 56.100 -0.001 0.000 0.960 15 R CB -0.182 30.115 30.300 -0.004 0.000 0.856 15 R HN 0.177 nan 8.270 nan 0.000 0.436 16 E N 0.397 120.609 120.200 0.021 0.000 2.077 16 E HA -0.153 4.205 4.350 0.012 0.000 0.193 16 E C 1.816 178.443 176.600 0.045 0.000 0.989 16 E CA 1.966 58.388 56.400 0.037 0.000 0.800 16 E CB -0.149 29.577 29.700 0.043 0.000 0.746 16 E HN 0.416 nan 8.360 nan 0.000 0.452 17 S N -0.085 115.641 115.700 0.043 0.000 2.382 17 S HA -0.186 4.291 4.470 0.012 0.000 0.228 17 S C 1.896 176.525 174.600 0.049 0.000 1.027 17 S CA 1.282 59.501 58.200 0.033 0.000 0.991 17 S CB -0.428 62.812 63.200 0.067 0.000 0.823 17 S HN 0.373 nan 8.310 nan 0.000 0.469 18 E N 1.041 121.293 120.200 0.086 0.000 2.106 18 E HA -0.073 4.284 4.350 0.012 0.000 0.192 18 E C 2.379 179.001 176.600 0.038 0.000 0.984 18 E CA 0.744 57.187 56.400 0.071 0.000 0.806 18 E CB -0.190 29.566 29.700 0.094 0.000 0.750 18 E HN 0.536 nan 8.360 nan 0.000 0.458 19 R N 0.911 121.432 120.500 0.036 0.000 2.091 19 R HA -0.150 4.198 4.340 0.012 0.000 0.238 19 R C 2.282 178.600 176.300 0.029 0.000 1.136 19 R CA 1.109 57.228 56.100 0.031 0.000 0.959 19 R CB -0.165 30.154 30.300 0.031 0.000 0.856 19 R HN 0.163 nan 8.270 nan 0.000 0.437 20 L N 0.348 121.591 121.223 0.032 0.000 2.056 20 L HA -0.157 4.190 4.340 0.012 0.000 0.207 20 L C 2.309 179.183 176.870 0.008 0.000 1.078 20 L CA 1.038 55.897 54.840 0.033 0.000 0.749 20 L CB -0.228 41.859 42.059 0.047 0.000 0.901 20 L HN 0.240 nan 8.230 nan 0.000 0.433 21 L N -0.727 120.491 121.223 -0.009 0.000 2.313 21 L HA -0.079 4.269 4.340 0.012 0.000 0.214 21 L C 1.414 178.284 176.870 0.001 0.000 1.119 21 L CA 0.368 55.197 54.840 -0.018 0.000 0.809 21 L CB -0.053 41.983 42.059 -0.038 0.000 0.933 21 L HN 0.217 nan 8.230 nan 0.000 0.449 22 L N 0.919 122.149 121.223 0.012 0.000 2.922 22 L HA 0.079 4.427 4.340 0.012 0.000 0.244 22 L C 0.357 177.240 176.870 0.023 0.000 1.324 22 L CA -0.168 54.685 54.840 0.022 0.000 1.172 22 L CB -0.773 41.300 42.059 0.024 0.000 1.545 22 L HN 0.206 nan 8.230 nan 0.000 0.438 23 N N 0.656 119.365 118.700 0.016 0.000 2.419 23 N HA 0.208 4.956 4.740 0.012 0.000 0.277 23 N C 0.930 176.443 175.510 0.005 0.000 1.006 23 N CA 0.151 53.208 53.050 0.011 0.000 0.923 23 N CB 2.039 40.531 38.487 0.009 0.000 1.140 23 N HN 0.185 nan 8.380 nan 0.000 0.488 24 A N 3.868 126.691 122.820 0.005 0.000 2.093 24 A HA -0.168 4.159 4.320 0.012 0.000 0.222 24 A C 1.588 179.146 177.584 -0.044 0.000 1.162 24 A CA 1.447 53.478 52.037 -0.011 0.000 0.655 24 A CB -0.312 18.683 19.000 -0.007 0.000 0.805 24 A HN 0.871 nan 8.150 nan 0.000 0.461 25 E N 0.092 120.272 120.200 -0.032 0.000 2.427 25 E HA -0.049 4.309 4.350 0.012 0.000 0.196 25 E C -0.324 176.249 176.600 -0.045 0.000 1.028 25 E CA -0.184 56.191 56.400 -0.040 0.000 0.864 25 E CB -0.080 29.605 29.700 -0.024 0.000 0.813 25 E HN 0.503 nan 8.360 nan 0.000 0.514 26 N N 2.747 121.424 118.700 -0.037 0.000 2.442 26 N HA 0.094 4.842 4.740 0.012 0.000 0.265 26 N C -2.168 173.305 175.510 -0.062 0.000 1.138 26 N CA -0.949 52.080 53.050 -0.036 0.000 0.956 26 N CB 0.670 39.145 38.487 -0.018 0.000 1.067 26 N HN 0.057 nan 8.380 nan 0.000 0.474 27 P HA 0.242 nan 4.420 nan 0.000 0.279 27 P C -0.254 176.970 177.300 -0.127 0.000 1.276 27 P CA -0.516 62.519 63.100 -0.108 0.000 0.801 27 P CB 1.260 32.908 31.700 -0.087 0.000 1.127 28 R N -0.601 119.765 120.500 -0.223 0.000 2.623 28 R HA 0.325 4.672 4.340 0.012 0.000 0.271 28 R C 1.276 177.300 176.300 -0.461 0.000 1.043 28 R CA 1.080 56.943 56.100 -0.395 0.000 1.083 28 R CB -0.703 29.182 30.300 -0.692 0.000 0.974 28 R HN 0.905 nan 8.270 nan 0.000 0.436 29 G N 1.609 110.284 108.800 -0.208 0.000 2.176 29 G HA2 -0.280 3.687 3.960 0.012 0.000 0.253 29 G HA3 -0.280 3.687 3.960 0.012 0.000 0.253 29 G C 0.233 175.233 174.900 0.167 0.000 0.979 29 G CA 0.180 45.321 45.100 0.068 0.000 0.641 29 G HN 0.599 nan 8.290 nan 0.000 0.530 30 T N 1.322 115.933 114.554 0.095 0.000 2.928 30 T HA 0.501 4.858 4.350 0.012 0.000 0.305 30 T C 0.022 174.825 174.700 0.172 0.000 1.035 30 T CA 1.119 63.286 62.100 0.112 0.000 1.145 30 T CB 0.417 69.294 68.868 0.015 0.000 0.963 30 T HN 1.153 nan 8.240 nan 0.000 0.545 31 F N 2.068 121.991 119.950 -0.046 0.000 2.715 31 F HA 0.822 5.356 4.527 0.011 0.000 0.318 31 F C -1.959 173.765 175.800 -0.127 0.000 1.141 31 F CA -1.743 56.210 58.000 -0.078 0.000 0.950 31 F CB 1.153 40.114 39.000 -0.065 0.000 1.374 31 F HN 0.503 nan 8.300 nan 0.000 0.477 32 L N -0.313 120.828 121.223 -0.137 0.000 2.775 32 L HA 0.884 5.231 4.340 0.012 0.000 0.263 32 L C -2.033 174.888 176.870 0.085 0.000 1.017 32 L CA -1.073 53.586 54.840 -0.302 0.000 0.891 32 L CB 1.594 43.068 42.059 -0.975 0.000 1.482 32 L HN 0.628 nan 8.230 nan 0.000 0.410 33 V N 1.130 121.180 119.914 0.225 0.000 2.604 33 V HA 0.888 5.015 4.120 0.012 0.000 0.305 33 V C -0.192 176.010 176.094 0.181 0.000 1.043 33 V CA -0.351 62.146 62.300 0.328 0.000 0.888 33 V CB 1.722 33.883 31.823 0.562 0.000 0.995 33 V HN 1.036 nan 8.190 nan 0.000 0.429 34 R N 2.272 122.882 120.500 0.183 0.000 2.846 34 R HA 0.700 5.047 4.340 0.012 0.000 0.263 34 R C -0.870 175.606 176.300 0.293 0.000 1.080 34 R CA -1.049 55.088 56.100 0.062 0.000 0.961 34 R CB 1.782 32.105 30.300 0.038 0.000 1.231 34 R HN 0.505 nan 8.270 nan 0.000 0.465 35 E N 0.899 121.238 120.200 0.231 0.000 2.390 35 E HA 0.073 4.431 4.350 0.012 0.000 0.261 35 E C -0.526 176.156 176.600 0.137 0.000 1.076 35 E CA -0.215 56.338 56.400 0.254 0.000 0.905 35 E CB 1.263 31.066 29.700 0.172 0.000 0.984 35 E HN 0.448 nan 8.360 nan 0.000 0.427 36 S N 1.612 117.360 115.700 0.080 0.000 2.564 36 S HA -0.008 4.469 4.470 0.012 0.000 0.278 36 S C 0.861 175.466 174.600 0.008 0.000 1.333 36 S CA -0.214 58.007 58.200 0.034 0.000 1.048 36 S CB 0.777 63.976 63.200 -0.002 0.000 0.900 36 S HN 0.506 nan 8.310 nan 0.000 0.505 37 E N 1.906 122.101 120.200 -0.009 0.000 2.106 37 E HA -0.079 4.279 4.350 0.012 0.000 0.192 37 E C 1.241 177.831 176.600 -0.017 0.000 0.984 37 E CA 1.560 57.950 56.400 -0.016 0.000 0.806 37 E CB 0.024 29.703 29.700 -0.035 0.000 0.750 37 E HN 0.916 nan 8.360 nan 0.000 0.458 38 T N -2.549 111.992 114.554 -0.021 0.000 3.145 38 T HA 0.153 4.510 4.350 0.012 0.000 0.281 38 T C 0.196 174.883 174.700 -0.022 0.000 1.003 38 T CA -0.432 61.656 62.100 -0.020 0.000 0.901 38 T CB 0.727 69.583 68.868 -0.019 0.000 1.112 38 T HN -0.216 nan 8.240 nan 0.000 0.535 39 T N 4.284 118.821 114.554 -0.028 0.000 2.833 39 T HA 0.431 4.789 4.350 0.012 0.000 0.297 39 T C -0.216 174.448 174.700 -0.060 0.000 1.015 39 T CA -1.005 61.072 62.100 -0.038 0.000 0.963 39 T CB 1.391 70.237 68.868 -0.037 0.000 0.955 39 T HN 0.340 nan 8.240 nan 0.000 0.449 40 K N 1.899 122.267 120.400 -0.053 0.000 2.436 40 K HA 0.275 4.603 4.320 0.012 0.000 0.275 40 K C 1.142 177.682 176.600 -0.100 0.000 0.999 40 K CA 0.556 56.805 56.287 -0.065 0.000 0.980 40 K CB -0.199 32.276 32.500 -0.042 0.000 0.919 40 K HN 0.837 nan 8.250 nan 0.000 0.484 41 G N 0.572 109.289 108.800 -0.139 0.000 2.184 41 G HA2 -0.273 3.694 3.960 0.012 0.000 0.264 41 G HA3 -0.273 3.694 3.960 0.012 0.000 0.264 41 G C 0.210 174.921 174.900 -0.314 0.000 0.975 41 G CA 0.503 45.488 45.100 -0.191 0.000 0.642 41 G HN 1.125 nan 8.290 nan 0.000 0.536 42 A N -0.930 121.705 122.820 -0.309 0.000 2.330 42 A HA 0.924 5.252 4.320 0.012 0.000 0.329 42 A C -0.515 176.841 177.584 -0.380 0.000 1.135 42 A CA -0.709 51.150 52.037 -0.297 0.000 0.817 42 A CB 1.173 20.103 19.000 -0.116 0.000 1.269 42 A HN 0.622 nan 8.150 nan 0.000 0.469 43 Y N -1.161 119.220 120.300 0.135 0.000 2.650 43 Y HA 0.636 5.194 4.550 0.013 0.000 0.331 43 Y C 0.239 176.232 175.900 0.156 0.000 1.082 43 Y CA -0.644 57.573 58.100 0.195 0.000 1.171 43 Y CB 1.985 40.617 38.460 0.287 0.000 1.326 43 Y HN 0.792 nan 8.280 nan 0.000 0.513 44 C N 2.239 121.750 119.300 0.352 0.000 2.535 44 C HA 0.664 5.131 4.460 0.012 0.000 0.319 44 C C -1.424 173.715 174.990 0.248 0.000 1.171 44 C CA -0.825 58.339 59.018 0.242 0.000 1.394 44 C CB -0.003 27.835 27.740 0.163 0.000 1.990 44 C HN 0.734 nan 8.230 nan 0.000 0.466 45 L N 5.756 127.119 121.223 0.234 0.000 2.257 45 L HA 0.597 4.945 4.340 0.012 0.000 0.290 45 L C -0.041 176.959 176.870 0.217 0.000 1.044 45 L CA 0.822 55.791 54.840 0.214 0.000 0.810 45 L CB 1.272 43.422 42.059 0.152 0.000 1.193 45 L HN 0.760 nan 8.230 nan 0.000 0.425 46 S N 4.090 119.886 115.700 0.160 0.000 2.437 46 S HA 0.794 5.272 4.470 0.012 0.000 0.305 46 S C -0.697 173.930 174.600 0.045 0.000 1.109 46 S CA -0.576 57.656 58.200 0.053 0.000 1.099 46 S CB 1.513 64.766 63.200 0.089 0.000 1.004 46 S HN 0.450 nan 8.310 nan 0.000 0.475 47 V N 2.628 122.537 119.914 -0.008 0.000 2.789 47 V HA 0.594 4.721 4.120 0.012 0.000 0.311 47 V C 0.070 176.167 176.094 0.005 0.000 1.073 47 V CA -1.015 61.329 62.300 0.073 0.000 0.921 47 V CB 2.145 34.073 31.823 0.175 0.000 1.009 47 V HN 0.918 nan 8.190 nan 0.000 0.426 48 S N 1.933 117.648 115.700 0.025 0.000 2.586 48 S HA 0.711 5.189 4.470 0.012 0.000 0.274 48 S C -0.797 173.816 174.600 0.022 0.000 1.281 48 S CA -0.373 57.830 58.200 0.006 0.000 1.035 48 S CB 1.833 65.036 63.200 0.004 0.000 0.962 48 S HN 0.805 nan 8.310 nan 0.000 0.512 49 D N -0.175 120.246 120.400 0.036 0.000 2.559 49 D HA 0.688 5.336 4.640 0.012 0.000 0.250 49 D C -1.822 174.556 176.300 0.129 0.000 1.135 49 D CA -0.644 53.393 54.000 0.061 0.000 0.955 49 D CB 1.835 42.670 40.800 0.058 0.000 1.442 49 D HN 0.523 nan 8.370 nan 0.000 0.471 50 F N 1.426 121.359 119.950 -0.029 0.000 2.622 50 F HA 0.422 4.956 4.527 0.012 0.000 0.318 50 F C -1.872 173.926 175.800 -0.004 0.000 1.135 50 F CA -0.529 57.457 58.000 -0.022 0.000 1.015 50 F CB 1.391 40.369 39.000 -0.037 0.000 1.275 50 F HN 0.346 nan 8.300 nan 0.000 0.457 51 D N 2.658 122.605 120.400 -0.754 0.000 2.615 51 D HA 0.280 4.928 4.640 0.012 0.000 0.267 51 D C -0.680 175.240 176.300 -0.634 0.000 1.236 51 D CA -0.669 53.055 54.000 -0.460 0.000 0.839 51 D CB 0.755 41.457 40.800 -0.164 0.000 1.380 51 D HN 0.257 nan 8.370 nan 0.000 0.433 52 N N -0.417 118.115 118.700 -0.280 0.000 2.459 52 N HA 0.058 4.805 4.740 0.012 0.000 0.181 52 N C 1.339 176.750 175.510 -0.164 0.000 1.046 52 N CA 1.153 54.092 53.050 -0.186 0.000 0.904 52 N CB -0.169 38.288 38.487 -0.049 0.000 0.964 52 N HN 0.561 nan 8.380 nan 0.000 0.444 53 A N 0.932 123.655 122.820 -0.160 0.000 1.861 53 A HA 0.039 4.367 4.320 0.012 0.000 0.212 53 A C 1.985 179.489 177.584 -0.134 0.000 1.199 53 A CA 0.984 52.953 52.037 -0.114 0.000 0.613 53 A CB 0.037 18.989 19.000 -0.081 0.000 0.846 53 A HN 0.128 nan 8.150 nan 0.000 0.446 54 K N -1.396 118.896 120.400 -0.181 0.000 2.352 54 K HA 0.337 4.664 4.320 0.012 0.000 0.194 54 K C 1.114 177.578 176.600 -0.227 0.000 1.038 54 K CA 0.434 56.623 56.287 -0.163 0.000 1.023 54 K CB 0.278 32.700 32.500 -0.130 0.000 0.840 54 K HN 0.619 nan 8.250 nan 0.000 0.519 55 G N 1.985 110.517 108.800 -0.447 0.000 2.539 55 G HA2 -0.294 3.673 3.960 0.012 0.000 0.256 55 G HA3 -0.294 3.673 3.960 0.012 0.000 0.256 55 G C -0.789 173.846 174.900 -0.442 0.000 1.233 55 G CA -0.331 44.407 45.100 -0.603 0.000 0.936 55 G HN 0.158 nan 8.290 nan 0.000 0.571 56 L N 2.366 123.615 121.223 0.043 0.000 2.360 56 L HA 0.612 4.959 4.340 0.012 0.000 0.276 56 L C 0.517 177.416 176.870 0.048 0.000 1.121 56 L CA 0.544 55.507 54.840 0.203 0.000 0.845 56 L CB -0.037 42.172 42.059 0.251 0.000 1.143 56 L HN 1.175 nan 8.230 nan 0.000 0.452 57 N N 2.764 121.479 118.700 0.026 0.000 2.853 57 N HA 0.755 5.502 4.740 0.012 0.000 0.258 57 N C -1.908 173.585 175.510 -0.028 0.000 1.444 57 N CA -1.031 52.012 53.050 -0.012 0.000 0.837 57 N CB 1.724 40.188 38.487 -0.038 0.000 1.489 57 N HN 0.192 nan 8.380 nan 0.000 0.529 58 V N -0.100 119.772 119.914 -0.070 0.000 2.656 58 V HA 0.568 4.695 4.120 0.012 0.000 0.307 58 V C -0.749 175.168 176.094 -0.294 0.000 1.051 58 V CA -0.737 61.465 62.300 -0.165 0.000 0.893 58 V CB 1.715 33.434 31.823 -0.174 0.000 0.999 58 V HN 0.619 nan 8.190 nan 0.000 0.426 59 K N 2.704 122.873 120.400 -0.385 0.000 2.259 59 K HA 0.630 4.957 4.320 0.012 0.000 0.249 59 K C -1.094 175.010 176.600 -0.827 0.000 0.942 59 K CA -0.694 55.285 56.287 -0.512 0.000 0.816 59 K CB 1.950 34.246 32.500 -0.339 0.000 1.155 59 K HN 0.740 nan 8.250 nan 0.000 0.428 60 H N 1.686 120.438 119.070 -0.530 0.000 2.538 60 H HA 0.355 4.918 4.556 0.012 0.000 0.353 60 H C -0.899 174.056 175.328 -0.623 0.000 1.109 60 H CA -0.472 55.336 56.048 -0.400 0.000 1.192 60 H CB 1.314 30.965 29.762 -0.185 0.000 1.555 60 H HN 0.449 nan 8.280 nan 0.000 0.518 61 Y N 0.874 121.231 120.300 0.095 0.000 2.338 61 Y HA 0.191 4.749 4.550 0.013 0.000 0.333 61 Y C 0.490 176.429 175.900 0.066 0.000 0.968 61 Y CA -0.854 57.273 58.100 0.045 0.000 1.123 61 Y CB 1.867 40.306 38.460 -0.034 0.000 1.165 61 Y HN 0.407 nan 8.280 nan 0.000 0.452 62 K N 4.035 124.544 120.400 0.181 0.000 2.368 62 K HA 0.428 4.755 4.320 0.012 0.000 0.282 62 K C -0.970 175.714 176.600 0.140 0.000 1.035 62 K CA -0.051 56.319 56.287 0.138 0.000 0.973 62 K CB 0.452 33.003 32.500 0.084 0.000 0.957 62 K HN 0.717 nan 8.250 nan 0.000 0.474 63 I N 5.652 126.316 120.570 0.157 0.000 2.339 63 I HA 0.282 4.459 4.170 0.012 0.000 0.290 63 I C -0.035 176.120 176.117 0.063 0.000 0.994 63 I CA -1.013 60.382 61.300 0.158 0.000 1.191 63 I CB 1.293 39.476 38.000 0.304 0.000 1.343 63 I HN 0.464 nan 8.210 nan 0.000 0.458 64 R N 4.571 124.953 120.500 -0.196 0.000 2.486 64 R HA 0.503 4.850 4.340 0.012 0.000 0.286 64 R C -0.492 175.561 176.300 -0.411 0.000 0.999 64 R CA -1.044 54.835 56.100 -0.368 0.000 0.993 64 R CB 1.319 31.236 30.300 -0.639 0.000 1.084 64 R HN 0.396 nan 8.270 nan 0.000 0.487 65 K N 2.545 122.747 120.400 -0.329 0.000 2.502 65 K HA 0.354 4.682 4.320 0.012 0.000 0.254 65 K C -0.982 175.429 176.600 -0.315 0.000 0.947 65 K CA -0.335 55.659 56.287 -0.489 0.000 0.834 65 K CB 0.767 32.963 32.500 -0.505 0.000 1.112 65 K HN 0.493 nan 8.250 nan 0.000 0.427 66 L N 3.366 124.442 121.223 -0.245 0.000 2.418 66 L HA 0.269 4.616 4.340 0.012 0.000 0.265 66 L C 0.722 177.528 176.870 -0.108 0.000 1.143 66 L CA -0.415 54.366 54.840 -0.098 0.000 0.809 66 L CB 0.837 42.901 42.059 0.008 0.000 1.124 66 L HN 0.790 nan 8.230 nan 0.000 0.456 67 D N -0.295 120.069 120.400 -0.059 0.000 2.264 67 D HA -0.108 4.539 4.640 0.012 0.000 0.208 67 D C 1.610 177.893 176.300 -0.028 0.000 0.966 67 D CA 0.850 54.824 54.000 -0.043 0.000 0.864 67 D CB 0.311 41.096 40.800 -0.025 0.000 0.933 67 D HN 0.516 nan 8.370 nan 0.000 0.499 68 S N -1.170 114.517 115.700 -0.021 0.000 2.607 68 S HA 0.228 4.706 4.470 0.012 0.000 0.224 68 S C 1.753 176.350 174.600 -0.004 0.000 0.969 68 S CA 0.454 58.650 58.200 -0.006 0.000 0.927 68 S CB 0.308 63.509 63.200 0.002 0.000 0.772 68 S HN 0.437 nan 8.310 nan 0.000 0.533 69 G N 1.062 109.843 108.800 -0.031 0.000 2.284 69 G HA2 -0.184 3.784 3.960 0.012 0.000 0.230 69 G HA3 -0.184 3.784 3.960 0.012 0.000 0.230 69 G C 0.369 175.250 174.900 -0.033 0.000 1.021 69 G CA -0.350 44.738 45.100 -0.020 0.000 0.619 69 G HN 0.905 nan 8.290 nan 0.000 0.510 70 G N 0.005 108.804 108.800 -0.002 0.000 2.467 70 G HA2 0.534 4.502 3.960 0.012 0.000 0.257 70 G HA3 0.534 4.502 3.960 0.012 0.000 0.257 70 G C -0.593 174.306 174.900 -0.002 0.000 1.227 70 G CA -0.312 44.845 45.100 0.095 0.000 0.835 70 G HN 0.323 nan 8.290 nan 0.000 0.556 71 F N 1.077 121.157 119.950 0.217 0.000 2.469 71 F HA 0.613 5.147 4.527 0.011 0.000 0.332 71 F C -0.110 175.884 175.800 0.324 0.000 1.103 71 F CA -0.382 57.731 58.000 0.190 0.000 0.979 71 F CB 2.043 41.171 39.000 0.214 0.000 1.137 71 F HN 0.632 nan 8.300 nan 0.000 0.463 72 Y N 0.659 121.179 120.300 0.367 0.000 2.641 72 Y HA 0.574 5.130 4.550 0.011 0.000 0.333 72 Y C -0.821 175.227 175.900 0.246 0.000 1.174 72 Y CA -1.437 56.851 58.100 0.315 0.000 1.057 72 Y CB 0.527 39.084 38.460 0.161 0.000 1.322 72 Y HN 0.431 nan 8.280 nan 0.000 0.457 73 I N 0.485 121.311 120.570 0.426 0.000 2.685 73 I HA 0.039 4.217 4.170 0.012 0.000 0.251 73 I C 0.736 177.086 176.117 0.389 0.000 1.102 73 I CA 0.954 62.416 61.300 0.270 0.000 1.442 73 I CB 0.544 38.599 38.000 0.092 0.000 1.194 73 I HN 0.762 nan 8.210 nan 0.000 0.448 74 T N -0.426 114.354 114.554 0.376 0.000 2.797 74 T HA 0.165 4.523 4.350 0.012 0.000 0.279 74 T C 1.121 175.842 174.700 0.034 0.000 0.991 74 T CA -0.275 61.961 62.100 0.228 0.000 0.979 74 T CB 1.365 70.306 68.868 0.122 0.000 0.943 74 T HN 0.262 nan 8.240 nan 0.000 0.444 75 S N 4.769 120.292 115.700 -0.294 0.000 2.469 75 S HA -0.062 4.415 4.470 0.012 0.000 0.238 75 S C 1.634 175.956 174.600 -0.464 0.000 0.998 75 S CA 0.333 58.007 58.200 -0.878 0.000 0.957 75 S CB -0.259 62.533 63.200 -0.680 0.000 0.764 75 S HN 0.773 nan 8.310 nan 0.000 0.514 76 R N 0.888 121.245 120.500 -0.237 0.000 2.275 76 R HA 0.111 4.458 4.340 0.012 0.000 0.199 76 R C -0.063 176.116 176.300 -0.203 0.000 0.989 76 R CA 0.619 56.610 56.100 -0.182 0.000 1.016 76 R CB -0.295 29.942 30.300 -0.106 0.000 0.918 76 R HN 0.360 nan 8.270 nan 0.000 0.473 77 T N 1.909 116.341 114.554 -0.204 0.000 3.077 77 T HA 0.261 4.618 4.350 0.012 0.000 0.359 77 T C -0.443 174.020 174.700 -0.395 0.000 1.108 77 T CA -0.479 61.431 62.100 -0.316 0.000 1.170 77 T CB 1.566 70.323 68.868 -0.184 0.000 1.045 77 T HN 0.033 nan 8.240 nan 0.000 0.505 78 Q N 1.770 121.221 119.800 -0.582 0.000 2.241 78 Q HA 0.788 5.136 4.340 0.012 0.000 0.262 78 Q C -1.122 174.281 176.000 -0.994 0.000 1.014 78 Q CA -0.922 54.616 55.803 -0.441 0.000 0.885 78 Q CB 1.983 30.631 28.738 -0.150 0.000 1.311 78 Q HN 0.484 nan 8.270 nan 0.000 0.461 79 F N -0.188 119.828 119.950 0.111 0.000 2.613 79 F HA 0.329 4.862 4.527 0.009 0.000 0.314 79 F C 0.858 176.774 175.800 0.194 0.000 1.075 79 F CA -0.976 57.077 58.000 0.088 0.000 0.945 79 F CB 1.250 40.280 39.000 0.049 0.000 1.310 79 F HN 0.395 nan 8.300 nan 0.000 0.467 80 N N 0.155 119.034 118.700 0.298 0.000 2.494 80 N HA -0.009 4.739 4.740 0.012 0.000 0.182 80 N C -0.160 175.548 175.510 0.330 0.000 1.076 80 N CA 0.561 53.770 53.050 0.265 0.000 0.908 80 N CB 0.160 38.742 38.487 0.159 0.000 0.967 80 N HN 0.597 nan 8.380 nan 0.000 0.449 81 S N -1.442 114.400 115.700 0.236 0.000 2.596 81 S HA 0.307 4.784 4.470 0.012 0.000 0.270 81 S C 0.366 174.672 174.600 -0.490 0.000 1.155 81 S CA -0.800 57.328 58.200 -0.119 0.000 0.827 81 S CB 1.163 64.335 63.200 -0.047 0.000 1.130 81 S HN -0.106 nan 8.310 nan 0.000 0.467 82 L N 1.221 121.843 121.223 -1.002 0.000 2.141 82 L HA 0.119 4.467 4.340 0.012 0.000 0.209 82 L C 2.419 179.139 176.870 -0.250 0.000 1.094 82 L CA 1.960 56.378 54.840 -0.703 0.000 0.763 82 L CB -1.159 40.496 42.059 -0.672 0.000 0.908 82 L HN 0.865 nan 8.230 nan 0.000 0.437 83 Q N -0.776 118.981 119.800 -0.073 0.000 2.084 83 Q HA -0.216 4.132 4.340 0.012 0.000 0.202 83 Q C 2.257 178.217 176.000 -0.065 0.000 0.978 83 Q CA 1.907 57.763 55.803 0.088 0.000 0.844 83 Q CB -0.264 28.557 28.738 0.138 0.000 0.898 83 Q HN 0.581 nan 8.270 nan 0.000 0.426 84 Q N -0.127 119.620 119.800 -0.088 0.000 2.119 84 Q HA -0.076 4.271 4.340 0.012 0.000 0.201 84 Q C 2.050 177.782 176.000 -0.447 0.000 0.972 84 Q CA 0.888 56.632 55.803 -0.099 0.000 0.847 84 Q CB -0.119 28.675 28.738 0.093 0.000 0.903 84 Q HN 0.393 nan 8.270 nan 0.000 0.433 85 L N -0.035 120.822 121.223 -0.609 0.000 2.017 85 L HA -0.183 4.164 4.340 0.012 0.000 0.208 85 L C 2.111 178.644 176.870 -0.562 0.000 1.073 85 L CA 1.021 55.240 54.840 -1.036 0.000 0.745 85 L CB -0.188 41.627 42.059 -0.407 0.000 0.894 85 L HN 0.039 nan 8.230 nan 0.000 0.432 86 V N 0.354 119.998 119.914 -0.451 0.000 2.343 86 V HA -0.304 3.823 4.120 0.012 0.000 0.247 86 V C 2.829 178.697 176.094 -0.376 0.000 1.051 86 V CA 1.722 63.716 62.300 -0.510 0.000 1.036 86 V CB -1.028 30.282 31.823 -0.854 0.000 0.654 86 V HN 0.628 nan 8.190 nan 0.000 0.451 87 A N -1.047 121.612 122.820 -0.269 0.000 1.902 87 A HA -0.274 4.054 4.320 0.012 0.000 0.217 87 A C 2.152 179.643 177.584 -0.155 0.000 1.181 87 A CA 2.103 54.044 52.037 -0.160 0.000 0.623 87 A CB -0.757 18.200 19.000 -0.071 0.000 0.818 87 A HN 0.670 nan 8.150 nan 0.000 0.443 88 Y N -1.058 119.021 120.300 -0.368 0.000 2.145 88 Y HA -0.242 4.315 4.550 0.011 0.000 0.286 88 Y C 2.012 177.731 175.900 -0.303 0.000 1.145 88 Y CA 1.985 59.883 58.100 -0.337 0.000 1.148 88 Y CB -0.377 37.724 38.460 -0.598 0.000 0.981 88 Y HN 0.375 nan 8.280 nan 0.000 0.507 89 Y N -0.561 119.669 120.300 -0.115 0.000 2.616 89 Y HA -0.099 4.459 4.550 0.013 0.000 0.296 89 Y C 2.321 178.051 175.900 -0.283 0.000 1.154 89 Y CA 0.820 58.808 58.100 -0.188 0.000 1.325 89 Y CB -0.027 38.309 38.460 -0.208 0.000 1.007 89 Y HN 0.081 nan 8.280 nan 0.000 0.542 90 S N -0.698 114.885 115.700 -0.195 0.000 2.527 90 S HA -0.024 4.454 4.470 0.012 0.000 0.222 90 S C 1.672 176.156 174.600 -0.194 0.000 0.985 90 S CA 0.589 58.669 58.200 -0.200 0.000 0.921 90 S CB 0.080 63.168 63.200 -0.186 0.000 0.772 90 S HN 0.307 nan 8.310 nan 0.000 0.529 91 K N 0.336 120.574 120.400 -0.270 0.000 2.399 91 K HA 0.228 4.555 4.320 0.012 0.000 0.196 91 K C -0.078 176.162 176.600 -0.600 0.000 1.117 91 K CA 0.421 56.464 56.287 -0.407 0.000 0.965 91 K CB 0.371 32.586 32.500 -0.475 0.000 0.983 91 K HN 0.401 nan 8.250 nan 0.000 0.531 92 H N -0.603 118.220 119.070 -0.412 0.000 2.547 92 H HA 0.371 4.934 4.556 0.011 0.000 0.342 92 H C 0.418 175.661 175.328 -0.140 0.000 1.048 92 H CA -0.217 55.624 56.048 -0.345 0.000 1.204 92 H CB 2.299 31.700 29.762 -0.602 0.000 1.493 92 H HN -0.032 nan 8.280 nan 0.000 0.511 93 A N 2.938 125.752 122.820 -0.011 0.000 1.898 93 A HA -0.099 4.228 4.320 0.012 0.000 0.214 93 A C 0.756 178.397 177.584 0.096 0.000 1.183 93 A CA 1.195 53.227 52.037 -0.009 0.000 0.622 93 A CB -0.047 18.896 19.000 -0.096 0.000 0.824 93 A HN 0.896 nan 8.150 nan 0.000 0.444 94 D N -2.072 118.403 120.400 0.124 0.000 3.740 94 D HA -0.222 4.425 4.640 0.012 0.000 0.147 94 D C 1.225 177.573 176.300 0.081 0.000 0.885 94 D CA 2.283 56.376 54.000 0.155 0.000 1.051 94 D CB -1.477 39.517 40.800 0.322 0.000 0.480 94 D HN 0.518 nan 8.370 nan 0.000 0.469 95 G N 0.070 108.907 108.800 0.062 0.000 3.042 95 G HA2 0.369 4.337 3.960 0.012 0.000 0.212 95 G HA3 0.369 4.337 3.960 0.012 0.000 0.212 95 G C 0.738 175.593 174.900 -0.076 0.000 1.166 95 G CA -0.062 45.043 45.100 0.008 0.000 0.767 95 G HN 0.306 nan 8.290 nan 0.000 0.546 96 L N 0.504 121.608 121.223 -0.200 0.000 2.472 96 L HA 0.087 4.434 4.340 0.012 0.000 0.260 96 L C 2.385 179.230 176.870 -0.042 0.000 1.209 96 L CA -0.804 53.828 54.840 -0.348 0.000 0.817 96 L CB 0.832 42.599 42.059 -0.486 0.000 1.106 96 L HN 0.281 nan 8.230 nan 0.000 0.479 97 C N -1.368 117.999 119.300 0.111 0.000 2.432 97 C HA 0.007 4.474 4.460 0.012 0.000 0.282 97 C C 0.876 175.966 174.990 0.166 0.000 1.388 97 C CA 0.178 59.289 59.018 0.154 0.000 1.777 97 C CB -1.217 26.639 27.740 0.193 0.000 1.882 97 C HN 0.839 nan 8.230 nan 0.000 0.520 98 H N 0.391 119.465 119.070 0.006 0.000 3.024 98 H HA 0.325 4.888 4.556 0.012 0.000 0.324 98 H C -0.837 174.467 175.328 -0.040 0.000 1.347 98 H CA -0.449 55.598 56.048 -0.002 0.000 1.182 98 H CB 1.352 31.128 29.762 0.024 0.000 1.889 98 H HN 0.472 nan 8.280 nan 0.000 0.528 99 R N 2.940 123.272 120.500 -0.279 0.000 2.694 99 R HA 0.304 4.652 4.340 0.012 0.000 0.268 99 R C -0.387 175.939 176.300 0.044 0.000 1.061 99 R CA -0.523 55.504 56.100 -0.121 0.000 1.133 99 R CB 0.552 30.733 30.300 -0.200 0.000 1.020 99 R HN 0.268 nan 8.270 nan 0.000 0.475 100 L N 3.100 124.254 121.223 -0.115 0.000 2.410 100 L HA 0.076 4.423 4.340 0.012 0.000 0.273 100 L C 1.314 178.163 176.870 -0.034 0.000 1.144 100 L CA -0.074 54.624 54.840 -0.237 0.000 0.863 100 L CB 1.025 42.587 42.059 -0.828 0.000 1.140 100 L HN 1.045 nan 8.230 nan 0.000 0.463 101 T N -1.453 113.200 114.554 0.163 0.000 3.480 101 T HA 0.079 4.437 4.350 0.012 0.000 0.229 101 T C 0.695 175.554 174.700 0.265 0.000 0.944 101 T CA 0.068 62.276 62.100 0.180 0.000 1.388 101 T CB 0.586 69.539 68.868 0.141 0.000 1.180 101 T HN 0.459 nan 8.240 nan 0.000 0.414 102 T N 1.457 116.167 114.554 0.260 0.000 2.908 102 T HA 0.620 4.977 4.350 0.012 0.000 0.290 102 T C -0.787 173.912 174.700 -0.002 0.000 1.034 102 T CA -0.661 61.541 62.100 0.169 0.000 1.010 102 T CB 1.550 70.464 68.868 0.076 0.000 1.068 102 T HN 0.316 nan 8.240 nan 0.000 0.481 103 V N 3.040 122.871 119.914 -0.139 0.000 2.655 103 V HA 0.145 4.273 4.120 0.012 0.000 0.300 103 V C 1.238 177.238 176.094 -0.157 0.000 1.044 103 V CA -0.720 61.360 62.300 -0.366 0.000 1.095 103 V CB 0.542 32.297 31.823 -0.114 0.000 0.952 103 V HN 1.077 nan 8.190 nan 0.000 0.485 104 C N 8.522 127.696 119.300 -0.209 0.000 2.633 104 C HA 0.246 4.713 4.460 0.012 0.000 0.415 104 C C -1.680 173.376 174.990 0.111 0.000 1.393 104 C CA -1.027 57.946 59.018 -0.076 0.000 1.700 104 C CB -0.415 27.198 27.740 -0.213 0.000 2.541 104 C HN 0.776 nan 8.230 nan 0.000 0.603 105 P HA 0.270 nan 4.420 nan 0.000 0.274 105 P C -0.109 177.270 177.300 0.132 0.000 1.231 105 P CA 0.043 63.197 63.100 0.090 0.000 0.790 105 P CB 0.680 32.404 31.700 0.041 0.000 0.951 106 T N 0.000 114.616 114.554 0.104 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.155 62.100 0.092 0.000 1.349 106 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658