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 7cei_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 E N 2.861 123.076 120.200 0.025 0.000 1.858 2 E HA 0.373 4.722 4.350 -0.002 0.000 0.267 2 E C -1.023 175.604 176.600 0.045 0.000 1.215 2 E CA 0.170 56.581 56.400 0.019 0.000 0.952 2 E CB -0.365 29.344 29.700 0.015 0.000 1.058 2 E HN 0.443 nan 8.360 nan 0.000 0.407 3 L N 4.016 125.249 121.223 0.017 0.000 2.260 3 L HA 0.199 4.538 4.340 -0.002 0.000 0.289 3 L C 0.688 177.599 176.870 0.068 0.000 1.057 3 L CA -0.557 54.315 54.840 0.053 0.000 0.811 3 L CB 0.625 42.544 42.059 -0.233 0.000 1.184 3 L HN 0.002 nan 8.230 nan 0.000 0.429 4 K N 3.099 123.569 120.400 0.117 0.000 2.118 4 K HA 0.186 4.505 4.320 -0.002 0.000 0.267 4 K C 0.522 177.307 176.600 0.308 0.000 0.991 4 K CA -0.509 55.752 56.287 -0.043 0.000 0.916 4 K CB 1.100 33.218 32.500 -0.638 0.000 1.041 4 K HN 0.518 nan 8.250 nan 0.000 0.455 5 N N -0.305 118.512 118.700 0.195 0.000 2.314 5 N HA -0.057 4.682 4.740 -0.002 0.000 0.200 5 N C -0.351 175.254 175.510 0.158 0.000 1.135 5 N CA -0.159 53.032 53.050 0.234 0.000 0.835 5 N CB 0.481 39.053 38.487 0.141 0.000 0.989 5 N HN 0.359 nan 8.380 nan 0.000 0.478 6 S N -0.198 115.599 115.700 0.162 0.000 2.533 6 S HA 0.354 4.823 4.470 -0.002 0.000 0.271 6 S C 0.347 175.083 174.600 0.226 0.000 1.143 6 S CA -0.779 57.495 58.200 0.124 0.000 0.891 6 S CB 1.116 64.351 63.200 0.058 0.000 1.105 6 S HN 0.021 nan 8.310 nan 0.000 0.468 7 I N 3.944 124.594 120.570 0.133 0.000 2.567 7 I HA -0.069 4.100 4.170 -0.002 0.000 0.257 7 I C 1.727 177.889 176.117 0.076 0.000 1.184 7 I CA 1.631 62.980 61.300 0.081 0.000 1.451 7 I CB 0.078 37.906 38.000 -0.286 0.000 1.089 7 I HN 0.718 nan 8.210 nan 0.000 0.441 8 S N -0.514 115.214 115.700 0.047 0.000 2.593 8 S HA 0.036 4.505 4.470 -0.002 0.000 0.217 8 S C 1.272 175.924 174.600 0.087 0.000 0.966 8 S CA 0.251 58.481 58.200 0.049 0.000 0.914 8 S CB -0.201 63.002 63.200 0.006 0.000 0.776 8 S HN 0.466 nan 8.310 nan 0.000 0.523 9 D N 0.253 120.703 120.400 0.083 0.000 2.327 9 D HA 0.096 4.735 4.640 -0.002 0.000 0.205 9 D C -0.433 175.871 176.300 0.008 0.000 0.989 9 D CA 0.426 54.420 54.000 -0.009 0.000 0.873 9 D CB 0.123 40.851 40.800 -0.120 0.000 0.955 9 D HN 0.379 nan 8.370 nan 0.000 0.515 10 Y N 1.592 122.012 120.300 0.200 0.000 2.316 10 Y HA 0.159 4.707 4.550 -0.002 0.000 0.331 10 Y C 1.414 177.517 175.900 0.337 0.000 1.083 10 Y CA -0.577 57.704 58.100 0.302 0.000 1.206 10 Y CB 0.892 39.646 38.460 0.489 0.000 1.195 10 Y HN -0.233 nan 8.280 nan 0.000 0.497 11 T N -1.558 113.228 114.554 0.387 0.000 2.824 11 T HA 0.226 4.575 4.350 -0.002 0.000 0.277 11 T C 0.985 175.761 174.700 0.125 0.000 0.975 11 T CA -0.669 61.572 62.100 0.235 0.000 0.966 11 T CB 1.081 70.028 68.868 0.132 0.000 1.054 11 T HN 0.740 nan 8.240 nan 0.000 0.533 12 E N 0.149 120.276 120.200 -0.122 0.000 2.106 12 E HA -0.054 4.294 4.350 -0.002 0.000 0.192 12 E C 2.430 178.945 176.600 -0.140 0.000 0.984 12 E CA 1.014 57.161 56.400 -0.422 0.000 0.806 12 E CB -0.408 29.052 29.700 -0.401 0.000 0.750 12 E HN 0.775 nan 8.360 nan 0.000 0.458 13 A N 1.040 123.839 122.820 -0.034 0.000 1.933 13 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 13 A C 1.874 179.498 177.584 0.067 0.000 1.175 13 A CA 1.499 53.543 52.037 0.011 0.000 0.628 13 A CB -0.344 18.668 19.000 0.020 0.000 0.814 13 A HN 0.183 nan 8.150 nan 0.000 0.444 14 E N -1.684 118.600 120.200 0.140 0.000 2.072 14 E HA -0.102 4.246 4.350 -0.002 0.000 0.190 14 E C 1.700 178.465 176.600 0.276 0.000 0.982 14 E CA 0.998 57.539 56.400 0.235 0.000 0.803 14 E CB -0.202 29.702 29.700 0.339 0.000 0.755 14 E HN 0.686 nan 8.360 nan 0.000 0.453 15 F N 0.631 120.641 119.950 0.101 0.000 2.234 15 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 15 F C 1.986 177.762 175.800 -0.040 0.000 1.087 15 F CA 0.774 58.750 58.000 -0.039 0.000 1.340 15 F CB 0.121 39.118 39.000 -0.004 0.000 1.031 15 F HN -0.180 nan 8.300 nan 0.000 0.500 16 V N -0.126 119.848 119.914 0.100 0.000 2.626 16 V HA -0.289 3.830 4.120 -0.002 0.000 0.252 16 V C 2.175 178.247 176.094 -0.037 0.000 1.067 16 V CA 1.908 64.221 62.300 0.023 0.000 1.081 16 V CB -0.549 31.281 31.823 0.011 0.000 0.686 16 V HN 0.378 nan 8.190 nan 0.000 0.468 17 Q N -0.844 118.948 119.800 -0.013 0.000 2.123 17 Q HA -0.164 4.175 4.340 -0.002 0.000 0.199 17 Q C 2.186 178.153 176.000 -0.055 0.000 0.966 17 Q CA 1.455 57.251 55.803 -0.012 0.000 0.845 17 Q CB -0.149 28.611 28.738 0.038 0.000 0.907 17 Q HN 0.585 nan 8.270 nan 0.000 0.439 18 L N -0.067 121.085 121.223 -0.118 0.000 2.217 18 L HA -0.085 4.254 4.340 -0.002 0.000 0.211 18 L C 1.598 178.327 176.870 -0.235 0.000 1.107 18 L CA 1.358 56.091 54.840 -0.178 0.000 0.783 18 L CB -0.026 41.837 42.059 -0.326 0.000 0.919 18 L HN 0.179 nan 8.230 nan 0.000 0.442 19 L N -0.893 120.172 121.223 -0.264 0.000 2.179 19 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 19 L C 2.302 179.073 176.870 -0.165 0.000 1.096 19 L CA 0.509 55.205 54.840 -0.240 0.000 0.779 19 L CB -0.519 41.429 42.059 -0.184 0.000 0.922 19 L HN 0.146 nan 8.230 nan 0.000 0.443 20 K N -0.154 120.177 120.400 -0.114 0.000 2.228 20 K HA -0.129 4.189 4.320 -0.002 0.000 0.202 20 K C 1.910 178.468 176.600 -0.071 0.000 1.051 20 K CA 0.799 57.037 56.287 -0.082 0.000 0.960 20 K CB -0.060 32.408 32.500 -0.054 0.000 0.743 20 K HN 0.106 nan 8.250 nan 0.000 0.458 21 E N 1.134 121.291 120.200 -0.070 0.000 2.047 21 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 21 E C 1.903 178.469 176.600 -0.057 0.000 0.987 21 E CA 0.854 57.224 56.400 -0.049 0.000 0.799 21 E CB -0.147 29.532 29.700 -0.036 0.000 0.752 21 E HN 0.200 nan 8.360 nan 0.000 0.449 22 I N 0.632 121.148 120.570 -0.090 0.000 2.179 22 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 22 I C 2.259 178.326 176.117 -0.083 0.000 1.088 22 I CA 1.389 62.633 61.300 -0.095 0.000 1.357 22 I CB -0.297 37.597 38.000 -0.175 0.000 1.051 22 I HN 0.187 nan 8.210 nan 0.000 0.409 23 E N 0.576 120.712 120.200 -0.108 0.000 2.118 23 E HA -0.268 4.081 4.350 -0.002 0.000 0.195 23 E C 2.175 178.746 176.600 -0.049 0.000 0.992 23 E CA 0.953 57.299 56.400 -0.089 0.000 0.804 23 E CB -0.055 29.586 29.700 -0.099 0.000 0.741 23 E HN 0.276 nan 8.360 nan 0.000 0.458 24 K N 1.048 121.422 120.400 -0.044 0.000 2.025 24 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 24 K C 1.701 178.290 176.600 -0.018 0.000 1.049 24 K CA 1.121 57.391 56.287 -0.028 0.000 0.933 24 K CB 0.124 32.609 32.500 -0.026 0.000 0.714 24 K HN -0.020 nan 8.250 nan 0.000 0.438 25 E N 0.890 121.080 120.200 -0.016 0.000 2.347 25 E HA -0.112 4.237 4.350 -0.002 0.000 0.196 25 E C 1.636 178.239 176.600 0.006 0.000 1.008 25 E CA 0.433 56.830 56.400 -0.005 0.000 0.852 25 E CB -0.334 29.365 29.700 -0.002 0.000 0.783 25 E HN 0.288 nan 8.360 nan 0.000 0.505 26 N N 0.472 119.178 118.700 0.009 0.000 2.223 26 N HA -0.128 4.611 4.740 -0.002 0.000 0.185 26 N C 1.607 177.129 175.510 0.020 0.000 1.016 26 N CA 1.261 54.333 53.050 0.036 0.000 0.863 26 N CB 0.253 38.766 38.487 0.043 0.000 0.983 26 N HN 0.144 nan 8.380 nan 0.000 0.429 27 V N -2.997 116.920 119.914 0.004 0.000 3.621 27 V HA 0.571 4.690 4.120 -0.002 0.000 0.285 27 V C 0.726 176.818 176.094 -0.003 0.000 1.346 27 V CA -0.208 62.092 62.300 -0.001 0.000 1.104 27 V CB -0.647 31.173 31.823 -0.006 0.000 0.913 27 V HN 0.204 nan 8.190 nan 0.000 0.432 28 A N 0.480 123.299 122.820 -0.002 0.000 2.366 28 A HA 0.745 5.064 4.320 -0.002 0.000 0.249 28 A C 1.871 179.453 177.584 -0.004 0.000 1.084 28 A CA 0.418 52.453 52.037 -0.003 0.000 0.794 28 A CB 0.524 19.522 19.000 -0.003 0.000 1.034 28 A HN 0.983 nan 8.150 nan 0.000 0.491 29 A N 0.922 123.740 122.820 -0.004 0.000 1.927 29 A HA 0.029 4.347 4.320 -0.002 0.000 0.220 29 A C 1.421 179.002 177.584 -0.005 0.000 1.185 29 A CA 2.481 54.515 52.037 -0.005 0.000 0.639 29 A CB -1.219 17.778 19.000 -0.004 0.000 0.820 29 A HN 1.554 nan 8.150 nan 0.000 0.451 30 T N -5.091 109.460 114.554 -0.004 0.000 2.910 30 T HA 0.584 4.933 4.350 -0.002 0.000 0.287 30 T C -0.509 174.189 174.700 -0.003 0.000 1.050 30 T CA -0.310 61.787 62.100 -0.005 0.000 1.011 30 T CB 1.557 70.423 68.868 -0.004 0.000 1.195 30 T HN -0.026 nan 8.240 nan 0.000 0.540 31 D N -0.105 120.292 120.400 -0.005 0.000 2.342 31 D HA 0.153 4.792 4.640 -0.002 0.000 0.221 31 D C 0.993 177.296 176.300 0.004 0.000 1.101 31 D CA -0.079 53.920 54.000 -0.002 0.000 0.837 31 D CB 0.081 40.874 40.800 -0.011 0.000 0.938 31 D HN 0.466 nan 8.370 nan 0.000 0.508 32 D N -0.003 120.399 120.400 0.003 0.000 2.087 32 D HA -0.123 4.516 4.640 -0.002 0.000 0.192 32 D C 2.040 178.346 176.300 0.010 0.000 0.993 32 D CA 1.065 55.068 54.000 0.006 0.000 0.828 32 D CB 0.270 41.072 40.800 0.003 0.000 0.968 32 D HN 0.116 nan 8.370 nan 0.000 0.448 33 V N 1.333 121.252 119.914 0.008 0.000 2.488 33 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 33 V C 2.499 178.603 176.094 0.016 0.000 1.046 33 V CA 0.749 63.055 62.300 0.010 0.000 1.053 33 V CB -0.448 31.377 31.823 0.004 0.000 0.679 33 V HN 0.083 nan 8.190 nan 0.000 0.458 34 L N 0.836 122.069 121.223 0.017 0.000 2.012 34 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 34 L C 1.934 178.829 176.870 0.042 0.000 1.073 34 L CA 2.250 57.106 54.840 0.027 0.000 0.748 34 L CB -0.841 41.236 42.059 0.031 0.000 0.891 34 L HN 0.274 nan 8.230 nan 0.000 0.431 35 D N -1.032 119.390 120.400 0.036 0.000 2.309 35 D HA -0.130 4.509 4.640 -0.002 0.000 0.212 35 D C 2.256 178.591 176.300 0.059 0.000 0.968 35 D CA 1.089 55.117 54.000 0.045 0.000 0.882 35 D CB -0.043 40.774 40.800 0.028 0.000 0.918 35 D HN 0.299 nan 8.370 nan 0.000 0.503 36 V N 0.236 120.180 119.914 0.051 0.000 2.446 36 V HA -0.105 4.014 4.120 -0.002 0.000 0.244 36 V C 2.275 178.423 176.094 0.089 0.000 1.039 36 V CA 0.875 63.210 62.300 0.058 0.000 1.045 36 V CB -0.142 31.700 31.823 0.031 0.000 0.681 36 V HN 0.194 nan 8.190 nan 0.000 0.459 37 L N -0.758 120.512 121.223 0.079 0.000 2.141 37 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 37 L C 2.317 179.286 176.870 0.165 0.000 1.094 37 L CA 1.293 56.202 54.840 0.113 0.000 0.763 37 L CB -0.617 41.475 42.059 0.055 0.000 0.908 37 L HN 0.278 nan 8.230 nan 0.000 0.437 38 L N -0.285 121.013 121.223 0.126 0.000 2.141 38 L HA -0.151 4.187 4.340 -0.002 0.000 0.209 38 L C 2.486 179.488 176.870 0.221 0.000 1.094 38 L CA 1.111 56.043 54.840 0.154 0.000 0.763 38 L CB -0.390 41.745 42.059 0.127 0.000 0.908 38 L HN 0.326 nan 8.230 nan 0.000 0.437 39 E N -1.311 118.999 120.200 0.182 0.000 2.208 39 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 39 E C 1.858 178.583 176.600 0.208 0.000 0.988 39 E CA 0.543 57.044 56.400 0.169 0.000 0.828 39 E CB -0.061 29.715 29.700 0.127 0.000 0.763 39 E HN 0.580 nan 8.360 nan 0.000 0.478 40 H N 0.010 119.160 119.070 0.132 0.000 2.343 40 H HA -0.089 4.466 4.556 -0.002 0.000 0.303 40 H C 2.025 177.448 175.328 0.159 0.000 1.068 40 H CA 0.961 57.088 56.048 0.131 0.000 1.359 40 H CB 0.012 29.848 29.762 0.125 0.000 1.402 40 H HN 0.168 nan 8.280 nan 0.000 0.515 41 F N 1.417 121.364 119.950 -0.005 0.000 2.126 41 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 41 F C 2.148 177.949 175.800 0.001 0.000 1.096 41 F CA 1.291 59.264 58.000 -0.046 0.000 1.255 41 F CB -0.629 38.352 39.000 -0.032 0.000 0.997 41 F HN -0.067 nan 8.300 nan 0.000 0.479 42 V N 0.772 120.763 119.914 0.127 0.000 2.343 42 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 42 V C 2.502 178.547 176.094 -0.082 0.000 1.051 42 V CA 1.959 64.266 62.300 0.012 0.000 1.036 42 V CB -0.607 31.294 31.823 0.129 0.000 0.654 42 V HN 0.247 nan 8.190 nan 0.000 0.451 43 K N 0.195 120.570 120.400 -0.042 0.000 2.167 43 K HA 0.076 4.395 4.320 -0.002 0.000 0.203 43 K C 2.026 178.574 176.600 -0.087 0.000 1.052 43 K CA 1.383 57.647 56.287 -0.037 0.000 0.956 43 K CB -0.306 32.212 32.500 0.029 0.000 0.735 43 K HN 0.690 nan 8.250 nan 0.000 0.451 44 I N -0.844 119.621 120.570 -0.175 0.000 2.500 44 I HA -0.100 4.069 4.170 -0.002 0.000 0.252 44 I C 2.141 178.162 176.117 -0.160 0.000 1.142 44 I CA 1.411 62.624 61.300 -0.145 0.000 1.451 44 I CB -0.815 37.085 38.000 -0.166 0.000 1.093 44 I HN -0.062 nan 8.210 nan 0.000 0.430 45 T N -1.833 112.561 114.554 -0.267 0.000 2.978 45 T HA 0.070 4.418 4.350 -0.002 0.000 0.262 45 T C 1.018 175.639 174.700 -0.132 0.000 1.063 45 T CA 0.901 62.825 62.100 -0.293 0.000 1.140 45 T CB -0.388 68.150 68.868 -0.550 0.000 0.886 45 T HN 0.621 nan 8.240 nan 0.000 0.470 46 E N -0.513 119.609 120.200 -0.130 0.000 3.673 46 E HA -0.236 4.113 4.350 -0.002 0.000 0.309 46 E C -0.039 176.436 176.600 -0.209 0.000 0.819 46 E CA 0.715 57.089 56.400 -0.043 0.000 1.111 46 E CB -1.952 27.815 29.700 0.111 0.000 1.561 46 E HN 0.727 nan 8.360 nan 0.000 0.450 47 H N 1.470 120.206 119.070 -0.557 0.000 2.848 47 H HA 0.038 4.593 4.556 -0.002 0.000 0.341 47 H C -1.207 173.777 175.328 -0.574 0.000 1.060 47 H CA -0.936 54.495 56.048 -1.029 0.000 1.444 47 H CB 1.125 30.415 29.762 -0.786 0.000 1.446 47 H HN -0.049 nan 8.280 nan 0.000 0.583 48 P HA -0.104 nan 4.420 nan 0.000 0.222 48 P C 0.774 178.083 177.300 0.015 0.000 1.147 48 P CA 0.730 63.750 63.100 -0.134 0.000 0.790 48 P CB 0.539 32.154 31.700 -0.143 0.000 0.780 49 D N -0.374 120.135 120.400 0.181 0.000 2.219 49 D HA 0.015 4.653 4.640 -0.002 0.000 0.205 49 D C 1.641 177.963 176.300 0.038 0.000 0.970 49 D CA 1.493 55.526 54.000 0.056 0.000 0.851 49 D CB -0.493 40.241 40.800 -0.110 0.000 0.943 49 D HN 0.190 nan 8.370 nan 0.000 0.488 50 G N -0.095 108.733 108.800 0.046 0.000 2.547 50 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.271 50 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.271 50 G C 1.248 176.291 174.900 0.238 0.000 1.209 50 G CA 1.478 46.649 45.100 0.117 0.000 0.959 50 G HN 0.288 nan 8.290 nan 0.000 0.563 51 T N -1.614 113.085 114.554 0.242 0.000 2.897 51 T HA -0.055 4.294 4.350 -0.002 0.000 0.271 51 T C 1.635 176.475 174.700 0.233 0.000 1.084 51 T CA 2.104 64.356 62.100 0.253 0.000 1.123 51 T CB -0.349 68.695 68.868 0.293 0.000 0.865 51 T HN 0.503 nan 8.240 nan 0.000 0.496 52 D N 1.525 122.052 120.400 0.212 0.000 2.239 52 D HA -0.052 4.587 4.640 -0.002 0.000 0.202 52 D C 1.855 178.233 176.300 0.130 0.000 0.993 52 D CA 0.628 54.769 54.000 0.235 0.000 0.874 52 D CB -0.464 40.415 40.800 0.131 0.000 0.922 52 D HN 0.404 nan 8.370 nan 0.000 0.464 53 L N -0.206 121.044 121.223 0.045 0.000 2.191 53 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 53 L C 2.161 178.982 176.870 -0.082 0.000 1.103 53 L CA 0.720 55.547 54.840 -0.022 0.000 0.769 53 L CB -0.142 41.938 42.059 0.036 0.000 0.908 53 L HN 0.091 nan 8.230 nan 0.000 0.438 54 I N -2.416 118.035 120.570 -0.197 0.000 2.556 54 I HA -0.182 3.987 4.170 -0.002 0.000 0.251 54 I C 1.794 177.616 176.117 -0.491 0.000 1.105 54 I CA 0.807 61.833 61.300 -0.457 0.000 1.436 54 I CB -0.003 37.505 38.000 -0.820 0.000 1.139 54 I HN 0.056 nan 8.210 nan 0.000 0.438 55 Y N -1.139 119.090 120.300 -0.118 0.000 2.510 55 Y HA 0.074 4.623 4.550 -0.002 0.000 0.273 55 Y C 0.209 175.790 175.900 -0.532 0.000 1.119 55 Y CA 0.225 58.170 58.100 -0.260 0.000 1.286 55 Y CB 0.116 38.470 38.460 -0.177 0.000 1.061 55 Y HN 0.060 nan 8.280 nan 0.000 0.542 56 Y N 0.717 121.060 120.300 0.072 0.000 2.477 56 Y HA 0.334 4.883 4.550 -0.002 0.000 0.340 56 Y C -2.416 173.485 175.900 0.001 0.000 0.987 56 Y CA -3.235 54.888 58.100 0.039 0.000 1.127 56 Y CB 0.091 38.578 38.460 0.045 0.000 1.139 56 Y HN -0.104 nan 8.280 nan 0.000 0.637 57 P HA 0.003 nan 4.420 nan 0.000 0.266 57 P C -0.014 177.310 177.300 0.039 0.000 1.193 57 P CA 0.343 63.451 63.100 0.014 0.000 0.770 57 P CB 1.107 32.791 31.700 -0.026 0.000 0.836 58 S N 1.562 117.280 115.700 0.031 0.000 2.549 58 S HA 0.016 4.484 4.470 -0.002 0.000 0.279 58 S C 1.108 175.727 174.600 0.032 0.000 1.321 58 S CA -0.296 57.928 58.200 0.039 0.000 1.054 58 S CB 0.155 63.380 63.200 0.041 0.000 0.899 58 S HN 0.459 nan 8.310 nan 0.000 0.497 59 D N 1.976 122.396 120.400 0.034 0.000 2.392 59 D HA -0.077 4.562 4.640 -0.002 0.000 0.228 59 D C 1.241 177.556 176.300 0.025 0.000 1.003 59 D CA 0.566 54.582 54.000 0.027 0.000 0.917 59 D CB -0.264 40.552 40.800 0.028 0.000 0.890 59 D HN 0.743 nan 8.370 nan 0.000 0.532 60 N N -0.601 118.117 118.700 0.030 0.000 2.336 60 N HA -0.014 4.725 4.740 -0.002 0.000 0.189 60 N C 0.175 175.702 175.510 0.029 0.000 1.113 60 N CA -0.150 52.918 53.050 0.030 0.000 0.858 60 N CB 0.346 38.856 38.487 0.038 0.000 0.970 60 N HN 0.056 nan 8.380 nan 0.000 0.471 61 R N -1.677 118.837 120.500 0.024 0.000 2.810 61 R HA 0.489 4.828 4.340 -0.002 0.000 0.266 61 R C -1.692 174.615 176.300 0.011 0.000 1.061 61 R CA -1.004 55.108 56.100 0.021 0.000 0.943 61 R CB 0.204 30.521 30.300 0.028 0.000 1.237 61 R HN -0.224 nan 8.270 nan 0.000 0.459 62 D N 0.416 120.821 120.400 0.007 0.000 2.341 62 D HA 0.075 4.714 4.640 -0.002 0.000 0.245 62 D C -0.702 175.591 176.300 -0.012 0.000 1.106 62 D CA 0.057 54.055 54.000 -0.003 0.000 0.905 62 D CB 0.821 41.619 40.800 -0.004 0.000 1.202 62 D HN 0.441 nan 8.370 nan 0.000 0.426 63 D N 0.648 121.035 120.400 -0.023 0.000 2.522 63 D HA 0.221 4.860 4.640 -0.002 0.000 0.218 63 D C -0.989 175.282 176.300 -0.048 0.000 1.149 63 D CA -0.319 53.656 54.000 -0.042 0.000 0.981 63 D CB -0.433 40.338 40.800 -0.048 0.000 1.041 63 D HN 0.266 nan 8.370 nan 0.000 0.518 64 S N 1.461 117.135 115.700 -0.044 0.000 2.587 64 S HA 0.475 4.944 4.470 -0.002 0.000 0.269 64 S C -2.453 172.127 174.600 -0.035 0.000 1.154 64 S CA -1.098 57.076 58.200 -0.043 0.000 0.824 64 S CB 1.741 64.924 63.200 -0.028 0.000 1.118 64 S HN -0.079 nan 8.310 nan 0.000 0.462 65 P HA -0.034 nan 4.420 nan 0.000 0.218 65 P C 0.868 178.182 177.300 0.022 0.000 1.148 65 P CA 1.382 64.476 63.100 -0.011 0.000 0.822 65 P CB 0.016 31.701 31.700 -0.024 0.000 0.784 66 E N -0.639 119.563 120.200 0.004 0.000 2.072 66 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 66 E C 2.333 178.944 176.600 0.018 0.000 0.985 66 E CA 1.470 57.873 56.400 0.005 0.000 0.801 66 E CB -1.428 28.268 29.700 -0.005 0.000 0.750 66 E HN 0.198 nan 8.360 nan 0.000 0.452 67 G N 0.740 109.548 108.800 0.013 0.000 2.432 67 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 67 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 67 G C 1.594 176.518 174.900 0.039 0.000 1.135 67 G CA 0.714 45.825 45.100 0.020 0.000 0.767 67 G HN 0.159 nan 8.290 nan 0.000 0.550 68 I N 0.255 120.854 120.570 0.049 0.000 2.202 68 I HA -0.133 4.036 4.170 -0.002 0.000 0.242 68 I C 2.769 178.974 176.117 0.147 0.000 1.091 68 I CA 0.474 61.832 61.300 0.096 0.000 1.368 68 I CB -0.382 37.690 38.000 0.120 0.000 1.058 68 I HN 0.011 nan 8.210 nan 0.000 0.410 69 V N 1.370 121.368 119.914 0.140 0.000 2.332 69 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 69 V C 2.627 178.790 176.094 0.116 0.000 1.055 69 V CA 1.831 64.197 62.300 0.110 0.000 1.038 69 V CB -0.814 30.998 31.823 -0.018 0.000 0.651 69 V HN 0.425 nan 8.190 nan 0.000 0.450 70 K N 0.553 121.001 120.400 0.081 0.000 2.009 70 K HA -0.273 4.046 4.320 -0.002 0.000 0.210 70 K C 2.187 178.857 176.600 0.117 0.000 1.049 70 K CA 2.394 58.731 56.287 0.085 0.000 0.929 70 K CB -0.314 32.221 32.500 0.058 0.000 0.714 70 K HN 0.614 nan 8.250 nan 0.000 0.440 71 E N 0.112 120.381 120.200 0.115 0.000 2.118 71 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 71 E C 2.157 178.889 176.600 0.220 0.000 0.992 71 E CA 1.279 57.767 56.400 0.145 0.000 0.804 71 E CB -0.073 29.679 29.700 0.086 0.000 0.741 71 E HN 0.388 nan 8.360 nan 0.000 0.458 72 I N 0.476 121.158 120.570 0.186 0.000 2.286 72 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 72 I C 2.463 178.696 176.117 0.193 0.000 1.104 72 I CA 0.993 62.411 61.300 0.196 0.000 1.397 72 I CB -0.149 37.876 38.000 0.041 0.000 1.072 72 I HN 0.014 nan 8.210 nan 0.000 0.417 73 K N 0.718 121.231 120.400 0.188 0.000 2.009 73 K HA -0.211 4.107 4.320 -0.002 0.000 0.210 73 K C 2.076 178.743 176.600 0.111 0.000 1.049 73 K CA 1.715 58.093 56.287 0.152 0.000 0.929 73 K CB -0.140 32.470 32.500 0.183 0.000 0.714 73 K HN 0.327 nan 8.250 nan 0.000 0.440 74 E N -0.520 119.762 120.200 0.137 0.000 2.058 74 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 74 E C 1.757 178.433 176.600 0.126 0.000 0.997 74 E CA 1.431 57.900 56.400 0.115 0.000 0.801 74 E CB -0.181 29.597 29.700 0.129 0.000 0.746 74 E HN 0.430 nan 8.360 nan 0.000 0.450 75 W N 1.526 122.839 121.300 0.022 0.000 2.436 75 W HA -0.045 4.614 4.660 -0.002 0.000 0.284 75 W C 2.055 178.530 176.519 -0.072 0.000 1.225 75 W CA 0.973 58.303 57.345 -0.025 0.000 1.271 75 W CB 0.166 29.613 29.460 -0.022 0.000 1.114 75 W HN -0.159 nan 8.180 nan 0.000 0.559 76 R N -0.258 120.246 120.500 0.007 0.000 2.075 76 R HA -0.022 4.317 4.340 -0.002 0.000 0.226 76 R C 2.429 178.571 176.300 -0.263 0.000 1.114 76 R CA 1.359 57.330 56.100 -0.215 0.000 0.972 76 R CB -0.763 29.494 30.300 -0.072 0.000 0.869 76 R HN 0.189 nan 8.270 nan 0.000 0.437 77 A N 1.118 123.850 122.820 -0.147 0.000 1.898 77 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 77 A C 2.217 179.700 177.584 -0.168 0.000 1.181 77 A CA 1.540 53.502 52.037 -0.125 0.000 0.620 77 A CB -0.484 18.482 19.000 -0.056 0.000 0.819 77 A HN 0.371 nan 8.150 nan 0.000 0.442 78 A N -0.826 121.879 122.820 -0.192 0.000 2.216 78 A HA -0.036 4.282 4.320 -0.002 0.000 0.214 78 A C 1.515 178.914 177.584 -0.307 0.000 1.160 78 A CA 1.118 53.033 52.037 -0.203 0.000 0.725 78 A CB -0.383 18.524 19.000 -0.155 0.000 0.784 78 A HN 0.559 nan 8.150 nan 0.000 0.472 79 N N -1.014 117.420 118.700 -0.443 0.000 2.177 79 N HA 0.157 4.896 4.740 -0.002 0.000 0.218 79 N C 0.702 176.010 175.510 -0.337 0.000 1.182 79 N CA 0.670 53.427 53.050 -0.487 0.000 0.882 79 N CB 0.724 38.673 38.487 -0.896 0.000 1.052 79 N HN 0.495 nan 8.380 nan 0.000 0.519 80 G N 1.989 110.636 108.800 -0.255 0.000 2.272 80 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.280 80 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.280 80 G C -0.218 174.577 174.900 -0.175 0.000 1.067 80 G CA 0.332 45.325 45.100 -0.178 0.000 0.902 80 G HN 0.129 nan 8.290 nan 0.000 0.500 81 K N 0.490 120.766 120.400 -0.207 0.000 2.259 81 K HA 0.462 4.780 4.320 -0.002 0.000 0.252 81 K C -2.174 174.343 176.600 -0.138 0.000 0.936 81 K CA -1.864 54.319 56.287 -0.173 0.000 0.810 81 K CB 2.411 34.783 32.500 -0.214 0.000 1.143 81 K HN 0.089 nan 8.250 nan 0.000 0.427 82 P HA -0.037 nan 4.420 nan 0.000 0.266 82 P C 0.104 177.325 177.300 -0.133 0.000 1.193 82 P CA 0.078 63.122 63.100 -0.093 0.000 0.770 82 P CB 0.577 32.236 31.700 -0.068 0.000 0.836 83 G N 1.285 110.018 108.800 -0.111 0.000 2.641 83 G HA2 0.463 4.422 3.960 -0.002 0.000 0.239 83 G HA3 0.463 4.422 3.960 -0.002 0.000 0.239 83 G C -0.758 174.033 174.900 -0.181 0.000 1.402 83 G CA -0.738 44.262 45.100 -0.167 0.000 1.046 83 G HN 0.305 nan 8.290 nan 0.000 0.565 84 F N 0.771 120.711 119.950 -0.018 0.000 2.459 84 F HA 0.309 4.836 4.527 -0.001 0.000 0.346 84 F C 1.314 177.137 175.800 0.039 0.000 1.128 84 F CA -0.201 57.810 58.000 0.017 0.000 1.268 84 F CB 0.828 39.830 39.000 0.002 0.000 1.161 84 F HN 0.058 nan 8.300 nan 0.000 0.583 85 K N 1.419 121.978 120.400 0.266 0.000 2.440 85 K HA -0.080 4.239 4.320 -0.002 0.000 0.270 85 K C 0.822 177.508 176.600 0.143 0.000 0.980 85 K CA -0.017 56.365 56.287 0.158 0.000 0.953 85 K CB 0.714 33.297 32.500 0.138 0.000 0.925 85 K HN 0.639 nan 8.250 nan 0.000 0.497 86 Q N 1.186 121.041 119.800 0.091 0.000 2.061 86 Q HA 0.049 4.387 4.340 -0.002 0.000 0.195 86 Q C 0.981 177.016 176.000 0.059 0.000 0.967 86 Q CA 1.092 56.938 55.803 0.071 0.000 0.829 86 Q CB -0.851 27.916 28.738 0.049 0.000 0.900 86 Q HN 0.865 nan 8.270 nan 0.000 0.450 87 G N 0.000 108.830 108.800 0.051 0.000 5.446 87 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 87 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 87 G CA 0.000 45.124 45.100 0.041 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925