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 3o0g_1_E DATA FIRST_RESID 145 DATA SEQUENCE QASTSELLRC LGEFLCRRCY RLKHLSPTDP VLWLRSVDRS LLLQGWQDQG DATA SEQUENCE FITPANVVFL YMLCRDVISS EVGSDHELQA VLLTCLYLSY SYMGNEISYP DATA SEQUENCE LKPFLVESCK EAFWDRCLSV INLMSSKMLQ INADPHYFTQ VFSDLKNES 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 145 Q HA 0.000 nan 4.340 nan 0.000 0.214 145 Q C 0.000 176.070 176.000 0.116 0.000 1.003 145 Q CA 0.000 55.841 55.803 0.064 0.000 1.022 145 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 146 A N 0.666 123.598 122.820 0.186 0.000 2.648 146 A HA 0.588 4.908 4.320 -0.000 0.000 0.269 146 A C 0.448 178.107 177.584 0.124 0.000 1.392 146 A CA 0.343 52.528 52.037 0.247 0.000 1.019 146 A CB -0.107 19.012 19.000 0.198 0.000 1.009 146 A HN 0.684 nan 8.150 nan 0.000 0.565 147 S N -0.680 115.060 115.700 0.067 0.000 2.554 147 S HA 0.267 4.737 4.470 -0.000 0.000 0.278 147 S C 1.551 176.163 174.600 0.020 0.000 1.242 147 S CA 0.197 58.417 58.200 0.033 0.000 1.051 147 S CB 1.534 64.742 63.200 0.012 0.000 0.986 147 S HN 0.628 nan 8.310 nan 0.000 0.502 148 T N 2.323 116.888 114.554 0.019 0.000 2.746 148 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 148 T C 1.885 176.582 174.700 -0.006 0.000 1.039 148 T CA 2.056 64.160 62.100 0.008 0.000 1.142 148 T CB -0.342 68.531 68.868 0.008 0.000 0.866 148 T HN 0.442 nan 8.240 nan 0.000 0.444 149 S N 0.707 116.405 115.700 -0.005 0.000 2.359 149 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 149 S C 2.000 176.583 174.600 -0.029 0.000 1.035 149 S CA 1.626 59.819 58.200 -0.012 0.000 1.018 149 S CB -0.510 62.685 63.200 -0.008 0.000 0.876 149 S HN 0.622 nan 8.310 nan 0.000 0.448 150 E N 1.488 121.668 120.200 -0.034 0.000 2.051 150 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 150 E C 1.904 178.448 176.600 -0.094 0.000 0.991 150 E CA 1.131 57.497 56.400 -0.057 0.000 0.799 150 E CB -0.490 29.180 29.700 -0.051 0.000 0.748 150 E HN 0.467 nan 8.360 nan 0.000 0.449 151 L N -0.077 121.082 121.223 -0.107 0.000 2.131 151 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 151 L C 2.524 179.316 176.870 -0.130 0.000 1.092 151 L CA 0.678 55.416 54.840 -0.170 0.000 0.759 151 L CB -0.353 41.605 42.059 -0.169 0.000 0.903 151 L HN 0.190 nan 8.230 nan 0.000 0.435 152 L N -0.760 120.422 121.223 -0.069 0.000 2.046 152 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 152 L C 2.896 179.736 176.870 -0.049 0.000 1.077 152 L CA 1.070 55.888 54.840 -0.037 0.000 0.747 152 L CB -0.511 41.540 42.059 -0.014 0.000 0.896 152 L HN 0.237 nan 8.230 nan 0.000 0.432 153 R N -0.377 120.087 120.500 -0.061 0.000 2.105 153 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 153 R C 2.285 178.544 176.300 -0.068 0.000 1.135 153 R CA 1.834 57.897 56.100 -0.062 0.000 0.967 153 R CB -0.590 29.674 30.300 -0.059 0.000 0.861 153 R HN 0.442 nan 8.270 nan 0.000 0.442 154 C N 0.220 119.458 119.300 -0.104 0.000 2.440 154 C HA -0.080 4.380 4.460 -0.000 0.000 0.278 154 C C 2.619 177.553 174.990 -0.093 0.000 1.295 154 C CA 0.214 59.150 59.018 -0.136 0.000 1.738 154 C CB -0.927 26.663 27.740 -0.250 0.000 1.987 154 C HN 0.456 nan 8.230 nan 0.000 0.492 155 L N 1.593 122.773 121.223 -0.072 0.000 2.072 155 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 155 L C 2.441 179.388 176.870 0.128 0.000 1.079 155 L CA 2.285 57.161 54.840 0.059 0.000 0.752 155 L CB -1.126 40.974 42.059 0.069 0.000 0.906 155 L HN 0.315 nan 8.230 nan 0.000 0.436 156 G N -1.270 107.549 108.800 0.031 0.000 2.422 156 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 156 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 156 G C 1.470 176.370 174.900 0.000 0.000 1.146 156 G CA 0.780 45.873 45.100 -0.012 0.000 0.769 156 G HN 0.503 nan 8.290 nan 0.000 0.547 157 E N -0.599 119.612 120.200 0.017 0.000 2.106 157 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 157 E C 2.035 178.680 176.600 0.076 0.000 0.984 157 E CA 0.529 56.943 56.400 0.023 0.000 0.806 157 E CB -0.179 29.525 29.700 0.007 0.000 0.750 157 E HN 0.480 nan 8.360 nan 0.000 0.458 158 F N 1.497 121.445 119.950 -0.003 0.000 2.134 158 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 158 F C 1.821 177.662 175.800 0.068 0.000 1.097 158 F CA 1.219 59.250 58.000 0.052 0.000 1.264 158 F CB -0.146 38.929 39.000 0.124 0.000 1.001 158 F HN -0.100 nan 8.300 nan 0.000 0.479 159 L N -0.817 120.335 121.223 -0.117 0.000 2.362 159 L HA -0.213 4.127 4.340 -0.000 0.000 0.219 159 L C 2.312 179.095 176.870 -0.145 0.000 1.134 159 L CA 0.653 55.378 54.840 -0.191 0.000 0.807 159 L CB -0.992 41.076 42.059 0.015 0.000 0.927 159 L HN 0.291 nan 8.230 nan 0.000 0.447 160 C N -0.949 118.294 119.300 -0.095 0.000 2.495 160 C HA -0.012 4.448 4.460 -0.000 0.000 0.275 160 C C 2.922 177.882 174.990 -0.050 0.000 1.392 160 C CA 0.140 59.124 59.018 -0.057 0.000 1.766 160 C CB -0.547 27.171 27.740 -0.036 0.000 1.933 160 C HN 0.459 nan 8.230 nan 0.000 0.519 161 R N 0.894 121.342 120.500 -0.088 0.000 2.066 161 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 161 R C 2.412 178.669 176.300 -0.072 0.000 1.122 161 R CA 0.950 57.016 56.100 -0.057 0.000 0.974 161 R CB -0.213 30.070 30.300 -0.028 0.000 0.871 161 R HN 0.257 nan 8.270 nan 0.000 0.435 162 R N 0.569 120.908 120.500 -0.267 0.000 2.070 162 R HA -0.034 4.306 4.340 -0.000 0.000 0.233 162 R C 0.375 176.635 176.300 -0.067 0.000 1.137 162 R CA 1.602 57.552 56.100 -0.250 0.000 0.945 162 R CB -0.672 29.243 30.300 -0.642 0.000 0.845 162 R HN 0.236 nan 8.270 nan 0.000 0.430 163 C N 2.128 121.362 119.300 -0.112 0.000 2.615 163 C HA 0.208 4.668 4.460 -0.000 0.000 0.503 163 C C 1.003 175.955 174.990 -0.064 0.000 1.039 163 C CA -0.970 57.991 59.018 -0.096 0.000 1.226 163 C CB -2.181 25.517 27.740 -0.070 0.000 1.447 163 C HN 0.616 nan 8.230 nan 0.000 0.572 164 Y N 0.204 120.468 120.300 -0.060 0.000 2.439 164 Y HA 0.036 4.586 4.550 -0.000 0.000 0.292 164 Y C 2.214 178.093 175.900 -0.035 0.000 1.130 164 Y CA 0.701 58.772 58.100 -0.048 0.000 1.254 164 Y CB -0.578 37.855 38.460 -0.045 0.000 1.000 164 Y HN 0.306 nan 8.280 nan 0.000 0.554 165 R N 0.756 120.944 120.500 -0.521 0.000 2.237 165 R HA 0.082 4.422 4.340 -0.000 0.000 0.219 165 R C -0.101 176.119 176.300 -0.133 0.000 1.080 165 R CA 0.531 56.422 56.100 -0.350 0.000 0.995 165 R CB -0.180 29.880 30.300 -0.400 0.000 0.875 165 R HN 0.337 nan 8.270 nan 0.000 0.462 166 L N 1.694 122.864 121.223 -0.088 0.000 2.272 166 L HA 0.156 4.496 4.340 -0.000 0.000 0.284 166 L C 0.976 177.830 176.870 -0.027 0.000 1.045 166 L CA -0.384 54.442 54.840 -0.023 0.000 0.842 166 L CB 1.296 43.365 42.059 0.017 0.000 1.224 166 L HN -0.078 nan 8.230 nan 0.000 0.430 167 K N 0.949 121.302 120.400 -0.079 0.000 2.031 167 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 167 K C 1.012 177.505 176.600 -0.177 0.000 1.049 167 K CA 1.014 57.202 56.287 -0.166 0.000 0.939 167 K CB 0.059 32.384 32.500 -0.292 0.000 0.717 167 K HN 0.587 nan 8.250 nan 0.000 0.438 168 H N 0.739 119.821 119.070 0.020 0.000 2.832 168 H HA 0.058 4.614 4.556 -0.000 0.000 0.297 168 H C -0.232 175.113 175.328 0.028 0.000 1.103 168 H CA 0.070 56.132 56.048 0.023 0.000 1.201 168 H CB -0.789 28.990 29.762 0.028 0.000 1.291 168 H HN -0.044 nan 8.280 nan 0.000 0.614 169 L N 1.091 122.360 121.223 0.077 0.000 2.298 169 L HA 0.289 4.629 4.340 -0.000 0.000 0.284 169 L C -0.236 176.634 176.870 -0.001 0.000 1.013 169 L CA -0.326 54.544 54.840 0.049 0.000 0.824 169 L CB 1.610 43.696 42.059 0.045 0.000 1.221 169 L HN -0.108 nan 8.230 nan 0.000 0.418 170 S N 6.103 121.786 115.700 -0.028 0.000 2.608 170 S HA 0.503 4.973 4.470 -0.000 0.000 0.291 170 S C -1.869 172.671 174.600 -0.101 0.000 1.146 170 S CA -0.962 57.207 58.200 -0.053 0.000 1.043 170 S CB 1.413 64.586 63.200 -0.045 0.000 1.037 170 S HN 0.592 nan 8.310 nan 0.000 0.520 171 P HA -0.089 nan 4.420 nan 0.000 0.225 171 P C 1.164 178.382 177.300 -0.136 0.000 1.148 171 P CA 1.137 64.180 63.100 -0.096 0.000 0.779 171 P CB -0.458 31.205 31.700 -0.062 0.000 0.780 172 T N -5.078 109.391 114.554 -0.141 0.000 3.081 172 T HA 0.020 4.370 4.350 -0.000 0.000 0.255 172 T C 1.451 175.987 174.700 -0.273 0.000 1.113 172 T CA 0.286 62.290 62.100 -0.160 0.000 1.082 172 T CB -0.505 68.300 68.868 -0.105 0.000 0.939 172 T HN -0.032 nan 8.240 nan 0.000 0.506 173 D N 2.733 122.911 120.400 -0.369 0.000 2.084 173 D HA -0.012 4.628 4.640 -0.000 0.000 0.196 173 D C -0.594 174.889 176.300 -1.363 0.000 0.985 173 D CA 1.206 54.796 54.000 -0.684 0.000 0.826 173 D CB -1.188 39.297 40.800 -0.525 0.000 0.978 173 D HN 0.339 nan 8.370 nan 0.000 0.456 174 P HA -0.092 nan 4.420 nan 0.000 0.215 174 P C 1.904 178.977 177.300 -0.379 0.000 1.153 174 P CA 0.668 63.273 63.100 -0.825 0.000 0.853 174 P CB 0.050 31.569 31.700 -0.301 0.000 0.788 175 V N -0.323 119.426 119.914 -0.275 0.000 2.282 175 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 175 V C 2.427 178.461 176.094 -0.100 0.000 1.057 175 V CA 1.801 64.028 62.300 -0.123 0.000 1.032 175 V CB -1.361 30.400 31.823 -0.103 0.000 0.645 175 V HN 0.056 nan 8.190 nan 0.000 0.447 176 L N -0.566 120.537 121.223 -0.200 0.000 2.042 176 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 176 L C 2.257 179.165 176.870 0.064 0.000 1.076 176 L CA 2.072 56.856 54.840 -0.094 0.000 0.749 176 L CB -0.654 41.327 42.059 -0.130 0.000 0.893 176 L HN 0.400 nan 8.230 nan 0.000 0.432 177 W N -0.295 121.015 121.300 0.016 0.000 2.358 177 W HA -0.140 4.520 4.660 -0.000 0.000 0.303 177 W C 2.421 178.949 176.519 0.014 0.000 1.208 177 W CA 0.951 58.299 57.345 0.005 0.000 1.274 177 W CB -1.318 28.148 29.460 0.011 0.000 1.138 177 W HN 0.206 nan 8.180 nan 0.000 0.515 178 L N -0.037 121.338 121.223 0.253 0.000 2.056 178 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 178 L C 2.757 179.724 176.870 0.162 0.000 1.078 178 L CA 1.072 56.037 54.840 0.208 0.000 0.749 178 L CB -0.907 41.274 42.059 0.204 0.000 0.901 178 L HN -0.190 nan 8.230 nan 0.000 0.433 179 R N -0.231 120.341 120.500 0.120 0.000 2.120 179 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 179 R C 2.558 178.912 176.300 0.090 0.000 1.123 179 R CA 1.537 57.696 56.100 0.099 0.000 0.975 179 R CB -0.844 29.494 30.300 0.063 0.000 0.866 179 R HN 0.323 nan 8.270 nan 0.000 0.446 180 S N 0.142 115.894 115.700 0.085 0.000 2.406 180 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 180 S C 2.013 176.621 174.600 0.014 0.000 1.020 180 S CA 0.845 59.080 58.200 0.058 0.000 0.965 180 S CB 0.042 63.285 63.200 0.072 0.000 0.798 180 S HN 0.046 nan 8.310 nan 0.000 0.488 181 V N 2.159 122.063 119.914 -0.016 0.000 2.283 181 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 181 V C 2.522 178.582 176.094 -0.057 0.000 1.039 181 V CA 2.110 64.313 62.300 -0.161 0.000 1.016 181 V CB -0.736 30.888 31.823 -0.331 0.000 0.650 181 V HN 0.582 nan 8.190 nan 0.000 0.449 182 D N -0.091 120.375 120.400 0.109 0.000 2.133 182 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 182 D C 2.366 178.768 176.300 0.170 0.000 0.997 182 D CA 1.605 55.746 54.000 0.236 0.000 0.840 182 D CB 0.012 40.975 40.800 0.271 0.000 0.947 182 D HN 0.290 nan 8.370 nan 0.000 0.452 183 R N 0.116 120.684 120.500 0.114 0.000 2.092 183 R HA -0.081 4.258 4.340 -0.000 0.000 0.231 183 R C 2.480 178.834 176.300 0.090 0.000 1.119 183 R CA 1.200 57.357 56.100 0.096 0.000 0.970 183 R CB -0.220 30.123 30.300 0.071 0.000 0.864 183 R HN 0.002 nan 8.270 nan 0.000 0.440 184 S N 0.197 115.937 115.700 0.066 0.000 2.368 184 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 184 S C 1.834 176.519 174.600 0.142 0.000 1.029 184 S CA 0.854 59.096 58.200 0.068 0.000 0.988 184 S CB -0.061 63.143 63.200 0.007 0.000 0.838 184 S HN 0.226 nan 8.310 nan 0.000 0.462 185 L N 1.288 122.607 121.223 0.161 0.000 2.083 185 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 185 L C 2.280 179.325 176.870 0.292 0.000 1.083 185 L CA 1.246 56.266 54.840 0.299 0.000 0.752 185 L CB -0.543 41.693 42.059 0.295 0.000 0.899 185 L HN 0.337 nan 8.230 nan 0.000 0.433 186 L N -1.650 119.698 121.223 0.209 0.000 2.056 186 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 186 L C 2.331 179.267 176.870 0.109 0.000 1.078 186 L CA 1.110 56.044 54.840 0.157 0.000 0.749 186 L CB -0.332 41.807 42.059 0.133 0.000 0.901 186 L HN 0.233 nan 8.230 nan 0.000 0.433 187 L N -1.191 120.094 121.223 0.103 0.000 2.131 187 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 187 L C 2.606 179.509 176.870 0.055 0.000 1.087 187 L CA 0.966 55.846 54.840 0.068 0.000 0.767 187 L CB -0.238 41.858 42.059 0.062 0.000 0.917 187 L HN 0.294 nan 8.230 nan 0.000 0.441 188 Q N -0.318 119.544 119.800 0.103 0.000 2.172 188 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 188 Q C 1.161 177.075 176.000 -0.143 0.000 0.964 188 Q CA 1.001 56.846 55.803 0.068 0.000 0.855 188 Q CB 0.166 29.096 28.738 0.321 0.000 0.918 188 Q HN 0.616 nan 8.270 nan 0.000 0.444 189 G N -0.854 107.890 108.800 -0.094 0.000 2.151 189 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.156 189 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.156 189 G C -0.176 174.574 174.900 -0.250 0.000 1.017 189 G CA -0.121 44.872 45.100 -0.178 0.000 0.686 189 G HN 0.372 nan 8.290 nan 0.000 0.503 190 W N 0.823 122.165 121.300 0.071 0.000 3.197 190 W HA 0.408 5.068 4.660 0.000 0.000 0.274 190 W C 1.360 177.933 176.519 0.089 0.000 1.297 190 W CA 0.717 58.105 57.345 0.072 0.000 1.662 190 W CB 0.501 30.027 29.460 0.110 0.000 1.106 190 W HN 0.616 nan 8.180 nan 0.000 0.663 191 Q N -1.268 118.699 119.800 0.278 0.000 2.426 191 Q HA 0.201 4.541 4.340 -0.000 0.000 0.278 191 Q C -0.466 175.632 176.000 0.162 0.000 1.007 191 Q CA -0.734 55.211 55.803 0.237 0.000 0.850 191 Q CB 1.644 30.596 28.738 0.357 0.000 1.427 191 Q HN -0.176 nan 8.270 nan 0.000 0.391 192 D N 0.499 120.974 120.400 0.125 0.000 2.194 192 D HA -0.019 4.621 4.640 -0.000 0.000 0.204 192 D C -0.151 176.210 176.300 0.101 0.000 0.964 192 D CA 1.223 55.276 54.000 0.090 0.000 0.846 192 D CB 0.615 41.453 40.800 0.063 0.000 0.962 192 D HN 0.433 nan 8.370 nan 0.000 0.490 193 Q N -0.301 119.576 119.800 0.129 0.000 2.413 193 Q HA 0.533 4.873 4.340 -0.000 0.000 0.276 193 Q C -0.076 176.027 176.000 0.171 0.000 1.099 193 Q CA -0.755 55.122 55.803 0.122 0.000 0.814 193 Q CB 2.651 31.445 28.738 0.093 0.000 1.379 193 Q HN 0.016 nan 8.270 nan 0.000 0.436 194 G N 0.276 109.166 108.800 0.149 0.000 2.491 194 G HA2 0.037 3.997 3.960 -0.000 0.000 0.238 194 G HA3 0.037 3.997 3.960 -0.000 0.000 0.238 194 G C -0.183 174.827 174.900 0.182 0.000 1.277 194 G CA 0.025 45.234 45.100 0.182 0.000 0.851 194 G HN 0.677 nan 8.290 nan 0.000 0.573 195 F N 1.966 121.944 119.950 0.047 0.000 2.473 195 F HA 0.313 4.840 4.527 -0.000 0.000 0.294 195 F C 1.428 177.161 175.800 -0.112 0.000 1.103 195 F CA -0.342 57.583 58.000 -0.124 0.000 1.442 195 F CB 0.215 38.899 39.000 -0.527 0.000 1.097 195 F HN 0.229 nan 8.300 nan 0.000 0.547 196 I N 3.032 123.581 120.570 -0.036 0.000 2.471 196 I HA 0.084 4.254 4.170 -0.000 0.000 0.294 196 I C 0.214 176.257 176.117 -0.122 0.000 1.123 196 I CA 0.193 61.440 61.300 -0.089 0.000 1.336 196 I CB -0.375 37.669 38.000 0.074 0.000 1.430 196 I HN 0.187 nan 8.210 nan 0.000 0.533 197 T N 2.830 117.257 114.554 -0.211 0.000 2.887 197 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 197 T C -2.168 172.498 174.700 -0.057 0.000 1.087 197 T CA -1.930 60.098 62.100 -0.120 0.000 1.009 197 T CB 1.999 70.775 68.868 -0.153 0.000 1.203 197 T HN 0.053 nan 8.240 nan 0.000 0.518 198 P HA -0.125 nan 4.420 nan 0.000 0.215 198 P C 1.731 179.137 177.300 0.177 0.000 1.163 198 P CA 2.182 65.347 63.100 0.109 0.000 0.894 198 P CB -0.379 31.419 31.700 0.162 0.000 0.791 199 A N -0.624 122.309 122.820 0.188 0.000 1.908 199 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 199 A C 2.117 179.846 177.584 0.242 0.000 1.181 199 A CA 2.061 54.297 52.037 0.331 0.000 0.627 199 A CB -1.415 17.646 19.000 0.102 0.000 0.818 199 A HN 0.152 nan 8.150 nan 0.000 0.445 200 N N 0.011 118.700 118.700 -0.020 0.000 2.216 200 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 200 N C 1.667 177.223 175.510 0.077 0.000 1.017 200 N CA 1.398 54.380 53.050 -0.113 0.000 0.861 200 N CB -0.537 37.458 38.487 -0.821 0.000 0.986 200 N HN 0.257 nan 8.380 nan 0.000 0.428 201 V N 0.879 120.817 119.914 0.041 0.000 2.332 201 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 201 V C 2.418 178.588 176.094 0.127 0.000 1.055 201 V CA 1.131 63.483 62.300 0.087 0.000 1.038 201 V CB -0.493 31.346 31.823 0.026 0.000 0.651 201 V HN 0.054 nan 8.190 nan 0.000 0.450 202 V N -0.742 119.252 119.914 0.133 0.000 2.295 202 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 202 V C 2.142 178.352 176.094 0.193 0.000 1.049 202 V CA 2.470 64.836 62.300 0.111 0.000 1.024 202 V CB -0.723 31.114 31.823 0.024 0.000 0.648 202 V HN 0.543 nan 8.190 nan 0.000 0.447 203 F N 0.264 120.299 119.950 0.143 0.000 2.091 203 F HA -0.268 4.259 4.527 0.000 0.000 0.299 203 F C 2.160 178.024 175.800 0.107 0.000 1.103 203 F CA 2.139 60.220 58.000 0.135 0.000 1.228 203 F CB -0.331 38.770 39.000 0.169 0.000 0.984 203 F HN 0.126 nan 8.300 nan 0.000 0.477 204 L N -0.226 121.204 121.223 0.345 0.000 2.042 204 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 204 L C 2.213 179.154 176.870 0.118 0.000 1.076 204 L CA 2.104 57.096 54.840 0.253 0.000 0.749 204 L CB -1.478 40.763 42.059 0.302 0.000 0.893 204 L HN 0.409 nan 8.230 nan 0.000 0.432 205 Y N -0.693 119.589 120.300 -0.029 0.000 2.181 205 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 205 Y C 2.581 178.354 175.900 -0.213 0.000 1.146 205 Y CA 2.252 60.269 58.100 -0.138 0.000 1.164 205 Y CB -0.366 37.971 38.460 -0.204 0.000 0.982 205 Y HN 0.287 nan 8.280 nan 0.000 0.515 206 M N -0.210 119.163 119.600 -0.379 0.000 2.108 206 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 206 M C 1.940 178.000 176.300 -0.401 0.000 1.066 206 M CA 1.959 56.974 55.300 -0.475 0.000 1.107 206 M CB -0.611 31.756 32.600 -0.388 0.000 1.356 206 M HN 0.506 nan 8.290 nan 0.000 0.406 207 L N -0.589 120.436 121.223 -0.330 0.000 2.005 207 L HA -0.275 4.065 4.340 -0.000 0.000 0.207 207 L C 2.657 179.450 176.870 -0.128 0.000 1.072 207 L CA 1.323 56.033 54.840 -0.216 0.000 0.744 207 L CB -0.970 40.999 42.059 -0.149 0.000 0.895 207 L HN 0.414 nan 8.230 nan 0.000 0.433 208 C N 0.199 119.450 119.300 -0.083 0.000 2.411 208 C HA -0.170 4.290 4.460 -0.000 0.000 0.279 208 C C 2.939 177.981 174.990 0.086 0.000 1.288 208 C CA 1.282 60.333 59.018 0.055 0.000 1.764 208 C CB -1.100 26.753 27.740 0.188 0.000 1.974 208 C HN 0.550 nan 8.230 nan 0.000 0.498 209 R N 0.736 121.137 120.500 -0.165 0.000 2.148 209 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 209 R C 1.010 177.311 176.300 0.001 0.000 1.088 209 R CA 1.952 57.989 56.100 -0.107 0.000 0.985 209 R CB -0.427 29.497 30.300 -0.627 0.000 0.880 209 R HN 0.406 nan 8.270 nan 0.000 0.451 210 D N -0.010 120.353 120.400 -0.061 0.000 2.389 210 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 210 D C 1.573 177.868 176.300 -0.009 0.000 1.055 210 D CA 0.353 54.333 54.000 -0.033 0.000 0.856 210 D CB 0.761 41.523 40.800 -0.063 0.000 0.957 210 D HN 0.137 nan 8.370 nan 0.000 0.509 211 V N 0.665 120.579 119.914 0.001 0.000 2.627 211 V HA 0.098 4.218 4.120 -0.000 0.000 0.239 211 V C 0.961 177.068 176.094 0.023 0.000 1.077 211 V CA 0.118 62.420 62.300 0.003 0.000 1.103 211 V CB 0.410 32.229 31.823 -0.008 0.000 0.802 211 V HN -0.019 nan 8.190 nan 0.000 0.482 212 I N 1.330 121.931 120.570 0.052 0.000 2.587 212 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 212 I C 0.721 176.857 176.117 0.032 0.000 1.134 212 I CA 1.088 62.417 61.300 0.048 0.000 1.410 212 I CB 0.764 38.809 38.000 0.074 0.000 1.392 212 I HN 0.095 nan 8.210 nan 0.000 0.545 213 S N 3.289 118.996 115.700 0.011 0.000 2.632 213 S HA 0.189 4.659 4.470 -0.000 0.000 0.271 213 S C 1.298 175.890 174.600 -0.014 0.000 1.260 213 S CA -0.308 57.896 58.200 0.006 0.000 1.010 213 S CB 0.928 64.129 63.200 0.001 0.000 0.965 213 S HN 0.740 nan 8.310 nan 0.000 0.534 214 S N 1.741 117.443 115.700 0.003 0.000 2.555 214 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 214 S C 0.955 175.479 174.600 -0.126 0.000 0.978 214 S CA 0.249 58.436 58.200 -0.021 0.000 0.934 214 S CB -0.233 63.063 63.200 0.160 0.000 0.766 214 S HN 0.750 nan 8.310 nan 0.000 0.533 215 E N 1.292 121.450 120.200 -0.071 0.000 2.516 215 E HA 0.063 4.413 4.350 -0.000 0.000 0.199 215 E C -0.176 176.368 176.600 -0.094 0.000 1.069 215 E CA 0.110 56.462 56.400 -0.080 0.000 0.876 215 E CB 0.005 29.683 29.700 -0.037 0.000 0.843 215 E HN 0.405 nan 8.360 nan 0.000 0.530 216 V N 1.283 121.140 119.914 -0.094 0.000 2.421 216 V HA 0.091 4.211 4.120 -0.000 0.000 0.271 216 V C 1.296 177.331 176.094 -0.098 0.000 1.031 216 V CA 0.603 62.860 62.300 -0.071 0.000 1.032 216 V CB 1.007 32.807 31.823 -0.038 0.000 1.009 216 V HN 0.158 nan 8.190 nan 0.000 0.477 217 G N 3.366 112.123 108.800 -0.072 0.000 3.324 217 G HA2 0.322 4.281 3.960 -0.000 0.000 0.251 217 G HA3 0.322 4.281 3.960 -0.000 0.000 0.251 217 G C 0.312 175.200 174.900 -0.019 0.000 1.072 217 G CA 0.500 45.559 45.100 -0.069 0.000 0.787 217 G HN 0.749 nan 8.290 nan 0.000 0.537 218 S N -1.047 114.656 115.700 0.004 0.000 2.541 218 S HA 0.369 4.839 4.470 -0.000 0.000 0.280 218 S C -0.050 174.589 174.600 0.064 0.000 1.112 218 S CA -0.643 57.581 58.200 0.039 0.000 0.925 218 S CB 2.422 65.644 63.200 0.037 0.000 1.067 218 S HN -0.054 nan 8.310 nan 0.000 0.479 219 D N 0.666 121.117 120.400 0.085 0.000 2.182 219 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 219 D C 1.331 177.618 176.300 -0.021 0.000 0.986 219 D CA 1.280 55.334 54.000 0.089 0.000 0.847 219 D CB -0.126 40.744 40.800 0.117 0.000 0.942 219 D HN 0.703 nan 8.370 nan 0.000 0.467 220 H N 1.302 120.325 119.070 -0.078 0.000 2.321 220 H HA -0.066 4.490 4.556 0.000 0.000 0.300 220 H C 1.976 177.236 175.328 -0.114 0.000 1.087 220 H CA 1.230 57.207 56.048 -0.118 0.000 1.319 220 H CB 0.229 29.944 29.762 -0.079 0.000 1.379 220 H HN 0.251 nan 8.280 nan 0.000 0.501 221 E N -0.185 120.081 120.200 0.110 0.000 2.072 221 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 221 E C 2.334 178.949 176.600 0.025 0.000 0.985 221 E CA 0.658 57.089 56.400 0.052 0.000 0.801 221 E CB 0.022 29.732 29.700 0.016 0.000 0.750 221 E HN 0.236 nan 8.360 nan 0.000 0.452 222 L N 1.394 122.631 121.223 0.025 0.000 2.046 222 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 222 L C 2.373 179.255 176.870 0.021 0.000 1.077 222 L CA 1.873 56.750 54.840 0.062 0.000 0.747 222 L CB -0.587 41.562 42.059 0.149 0.000 0.896 222 L HN 0.110 nan 8.230 nan 0.000 0.432 223 Q N -0.863 118.818 119.800 -0.199 0.000 2.181 223 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 223 Q C 2.063 177.971 176.000 -0.152 0.000 0.980 223 Q CA 1.760 57.307 55.803 -0.427 0.000 0.862 223 Q CB -0.153 28.073 28.738 -0.853 0.000 0.905 223 Q HN 0.708 nan 8.270 nan 0.000 0.429 224 A N -0.646 122.138 122.820 -0.059 0.000 1.897 224 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 224 A C 2.082 179.698 177.584 0.054 0.000 1.181 224 A CA 1.322 53.377 52.037 0.031 0.000 0.620 224 A CB -0.330 18.706 19.000 0.059 0.000 0.821 224 A HN 0.279 nan 8.150 nan 0.000 0.443 225 V N -0.325 119.611 119.914 0.037 0.000 2.407 225 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 225 V C 2.429 178.570 176.094 0.078 0.000 1.041 225 V CA 1.541 63.859 62.300 0.029 0.000 1.040 225 V CB -0.853 30.986 31.823 0.027 0.000 0.671 225 V HN 0.536 nan 8.190 nan 0.000 0.455 226 L N -0.248 121.053 121.223 0.130 0.000 2.042 226 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 226 L C 2.169 179.178 176.870 0.232 0.000 1.076 226 L CA 1.984 56.944 54.840 0.201 0.000 0.749 226 L CB -0.525 41.704 42.059 0.283 0.000 0.893 226 L HN 0.164 nan 8.230 nan 0.000 0.432 227 L N -0.870 120.490 121.223 0.228 0.000 2.156 227 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 227 L C 2.443 179.550 176.870 0.396 0.000 1.095 227 L CA 1.887 56.930 54.840 0.338 0.000 0.770 227 L CB -1.238 40.987 42.059 0.276 0.000 0.914 227 L HN 0.283 nan 8.230 nan 0.000 0.439 228 T N -1.577 113.095 114.554 0.196 0.000 2.652 228 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 228 T C 2.031 176.741 174.700 0.016 0.000 1.039 228 T CA 1.888 63.916 62.100 -0.121 0.000 1.153 228 T CB -0.527 68.126 68.868 -0.358 0.000 0.863 228 T HN 0.395 nan 8.240 nan 0.000 0.428 229 C N 0.812 120.160 119.300 0.081 0.000 2.425 229 C HA 0.038 4.498 4.460 -0.000 0.000 0.277 229 C C 2.621 177.746 174.990 0.226 0.000 1.280 229 C CA 0.177 59.269 59.018 0.124 0.000 1.744 229 C CB -1.345 26.466 27.740 0.119 0.000 1.989 229 C HN 0.477 nan 8.230 nan 0.000 0.491 230 L N -0.313 121.097 121.223 0.313 0.000 2.093 230 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 230 L C 2.278 179.386 176.870 0.396 0.000 1.085 230 L CA 1.741 56.849 54.840 0.446 0.000 0.755 230 L CB -0.969 41.421 42.059 0.552 0.000 0.904 230 L HN 0.443 nan 8.230 nan 0.000 0.435 231 Y N -0.366 119.967 120.300 0.055 0.000 2.181 231 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 231 Y C 2.204 177.989 175.900 -0.191 0.000 1.146 231 Y CA 1.956 59.787 58.100 -0.449 0.000 1.164 231 Y CB -0.221 37.965 38.460 -0.456 0.000 0.982 231 Y HN 0.161 nan 8.280 nan 0.000 0.515 232 L N -1.157 120.075 121.223 0.015 0.000 2.093 232 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 232 L C 2.486 179.416 176.870 0.101 0.000 1.085 232 L CA 1.341 56.206 54.840 0.042 0.000 0.755 232 L CB -0.647 41.480 42.059 0.115 0.000 0.904 232 L HN 0.118 nan 8.230 nan 0.000 0.435 233 S N -1.031 114.780 115.700 0.185 0.000 2.359 233 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 233 S C 1.898 176.401 174.600 -0.160 0.000 1.035 233 S CA 1.353 59.704 58.200 0.253 0.000 1.018 233 S CB -0.413 63.067 63.200 0.467 0.000 0.876 233 S HN 0.316 nan 8.310 nan 0.000 0.448 234 Y N 2.018 121.881 120.300 -0.728 0.000 2.224 234 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 234 Y C 2.918 178.352 175.900 -0.776 0.000 1.146 234 Y CA 1.265 58.560 58.100 -1.341 0.000 1.182 234 Y CB -0.446 37.051 38.460 -1.605 0.000 0.983 234 Y HN 0.188 nan 8.280 nan 0.000 0.524 235 S N -1.510 113.967 115.700 -0.372 0.000 2.371 235 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 235 S C 1.714 176.335 174.600 0.035 0.000 1.029 235 S CA 1.136 59.255 58.200 -0.136 0.000 0.978 235 S CB -0.496 62.582 63.200 -0.204 0.000 0.833 235 S HN 0.550 nan 8.310 nan 0.000 0.466 236 Y N 0.351 120.601 120.300 -0.084 0.000 2.397 236 Y HA 0.175 4.726 4.550 0.000 0.000 0.292 236 Y C 1.900 177.733 175.900 -0.111 0.000 1.115 236 Y CA 0.941 59.007 58.100 -0.055 0.000 1.208 236 Y CB 0.185 38.645 38.460 0.000 0.000 1.046 236 Y HN 0.123 nan 8.280 nan 0.000 0.552 237 M N -0.779 118.800 119.600 -0.035 0.000 2.379 237 M HA 0.279 4.759 4.480 -0.000 0.000 0.265 237 M C 1.076 177.445 176.300 0.116 0.000 1.095 237 M CA 0.365 55.636 55.300 -0.049 0.000 1.075 237 M CB -0.512 32.002 32.600 -0.144 0.000 1.443 237 M HN 0.122 nan 8.290 nan 0.000 0.519 238 G N 1.273 110.164 108.800 0.152 0.000 2.614 238 G HA2 0.087 4.047 3.960 -0.000 0.000 0.239 238 G HA3 0.087 4.047 3.960 -0.000 0.000 0.239 238 G C 0.687 175.749 174.900 0.270 0.000 1.240 238 G CA -0.319 44.957 45.100 0.293 0.000 0.842 238 G HN 0.320 nan 8.290 nan 0.000 0.584 239 N N 0.163 119.033 118.700 0.284 0.000 2.250 239 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 239 N C 0.503 176.076 175.510 0.104 0.000 1.017 239 N CA 0.603 53.748 53.050 0.157 0.000 0.866 239 N CB 0.043 38.613 38.487 0.139 0.000 0.985 239 N HN 0.516 nan 8.380 nan 0.000 0.429 240 E N 1.202 121.462 120.200 0.099 0.000 2.373 240 E HA 0.034 4.384 4.350 -0.000 0.000 0.267 240 E C 1.377 177.876 176.600 -0.169 0.000 1.032 240 E CA -0.228 56.073 56.400 -0.165 0.000 0.889 240 E CB 0.840 30.200 29.700 -0.567 0.000 0.984 240 E HN 0.186 nan 8.360 nan 0.000 0.425 241 I N -0.689 119.805 120.570 -0.128 0.000 2.617 241 I HA -0.089 4.081 4.170 -0.000 0.000 0.256 241 I C 0.577 176.650 176.117 -0.073 0.000 1.167 241 I CA 0.429 61.693 61.300 -0.060 0.000 1.469 241 I CB -0.324 37.656 38.000 -0.033 0.000 1.098 241 I HN 0.091 nan 8.210 nan 0.000 0.436 242 S N -1.469 114.121 115.700 -0.183 0.000 2.595 242 S HA 0.731 5.201 4.470 -0.000 0.000 0.281 242 S C -1.157 173.231 174.600 -0.353 0.000 1.117 242 S CA -0.628 57.494 58.200 -0.130 0.000 0.873 242 S CB 1.505 64.693 63.200 -0.020 0.000 1.108 242 S HN 0.105 nan 8.310 nan 0.000 0.477 243 Y N 0.691 120.977 120.300 -0.025 0.000 2.553 243 Y HA 0.613 5.163 4.550 0.000 0.000 0.347 243 Y C -2.292 173.554 175.900 -0.091 0.000 1.019 243 Y CA -1.700 56.349 58.100 -0.086 0.000 1.032 243 Y CB 1.544 39.885 38.460 -0.198 0.000 1.284 243 Y HN 0.495 nan 8.280 nan 0.000 0.466 244 P HA 0.209 nan 4.420 nan 0.000 0.279 244 P C -0.118 177.186 177.300 0.006 0.000 1.276 244 P CA -0.355 62.578 63.100 -0.278 0.000 0.801 244 P CB 1.773 32.966 31.700 -0.846 0.000 1.127 245 L N 0.379 121.537 121.223 -0.107 0.000 2.362 245 L HA 0.204 4.544 4.340 -0.000 0.000 0.204 245 L C 2.371 179.110 176.870 -0.218 0.000 1.060 245 L CA 1.385 56.070 54.840 -0.258 0.000 0.827 245 L CB -0.715 41.158 42.059 -0.310 0.000 1.027 245 L HN 0.212 nan 8.230 nan 0.000 0.474 246 K N 0.100 120.398 120.400 -0.170 0.000 2.074 246 K HA -0.151 4.168 4.320 -0.000 0.000 0.209 246 K C -0.628 175.872 176.600 -0.167 0.000 1.048 246 K CA 2.123 58.313 56.287 -0.161 0.000 0.926 246 K CB -1.130 31.310 32.500 -0.101 0.000 0.713 246 K HN 0.327 nan 8.250 nan 0.000 0.444 247 P HA -0.121 nan 4.420 nan 0.000 0.225 247 P C 0.444 177.481 177.300 -0.437 0.000 1.148 247 P CA 1.130 64.053 63.100 -0.295 0.000 0.779 247 P CB 0.097 31.575 31.700 -0.371 0.000 0.780 248 F N -2.305 117.479 119.950 -0.277 0.000 2.731 248 F HA 0.204 4.731 4.527 -0.000 0.000 0.298 248 F C 0.988 176.552 175.800 -0.394 0.000 1.106 248 F CA -0.311 57.523 58.000 -0.278 0.000 1.329 248 F CB -0.032 38.797 39.000 -0.285 0.000 1.100 248 F HN -0.199 nan 8.300 nan 0.000 0.592 249 L N 0.939 121.972 121.223 -0.316 0.000 2.260 249 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 249 L C 0.755 177.496 176.870 -0.215 0.000 1.057 249 L CA -0.173 54.439 54.840 -0.381 0.000 0.811 249 L CB 0.980 42.777 42.059 -0.437 0.000 1.184 249 L HN 0.077 nan 8.230 nan 0.000 0.429 250 V N 0.355 120.177 119.914 -0.154 0.000 3.635 250 V HA 0.365 4.485 4.120 -0.000 0.000 0.266 250 V C 0.789 176.870 176.094 -0.022 0.000 1.316 250 V CA -0.141 62.078 62.300 -0.136 0.000 1.060 250 V CB -0.580 31.114 31.823 -0.214 0.000 0.820 250 V HN 0.703 nan 8.190 nan 0.000 0.447 251 E N 1.812 122.016 120.200 0.007 0.000 2.351 251 E HA 0.358 4.708 4.350 -0.000 0.000 0.255 251 E C 1.079 177.673 176.600 -0.009 0.000 1.188 251 E CA 0.459 56.887 56.400 0.047 0.000 0.940 251 E CB 1.133 30.854 29.700 0.035 0.000 1.094 251 E HN 0.440 nan 8.360 nan 0.000 0.474 252 S N -0.814 114.882 115.700 -0.005 0.000 2.475 252 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 252 S C 1.014 175.603 174.600 -0.018 0.000 1.042 252 S CA -0.390 57.799 58.200 -0.018 0.000 0.935 252 S CB 0.153 63.346 63.200 -0.013 0.000 0.801 252 S HN 0.518 nan 8.310 nan 0.000 0.509 253 C N 3.378 122.673 119.300 -0.008 0.000 2.555 253 C HA 0.457 4.917 4.460 -0.000 0.000 0.385 253 C C 1.571 176.572 174.990 0.018 0.000 1.296 253 C CA -0.430 58.594 59.018 0.009 0.000 1.757 253 C CB -0.552 27.195 27.740 0.013 0.000 2.445 253 C HN 0.592 nan 8.230 nan 0.000 0.571 254 K N 2.244 122.666 120.400 0.038 0.000 2.137 254 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 254 K C 1.940 178.650 176.600 0.183 0.000 1.052 254 K CA 1.510 57.833 56.287 0.059 0.000 0.961 254 K CB 0.128 32.692 32.500 0.107 0.000 0.741 254 K HN 0.873 nan 8.250 nan 0.000 0.452 255 E N 0.916 121.233 120.200 0.196 0.000 2.204 255 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 255 E C 1.822 178.524 176.600 0.170 0.000 0.990 255 E CA 1.160 57.697 56.400 0.227 0.000 0.821 255 E CB -0.221 29.562 29.700 0.139 0.000 0.750 255 E HN 0.200 nan 8.360 nan 0.000 0.477 256 A N 0.759 123.642 122.820 0.104 0.000 1.969 256 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 256 A C 1.934 179.541 177.584 0.038 0.000 1.169 256 A CA 1.022 53.094 52.037 0.060 0.000 0.635 256 A CB -0.720 18.302 19.000 0.036 0.000 0.810 256 A HN 0.401 nan 8.150 nan 0.000 0.445 257 F N -1.159 118.707 119.950 -0.140 0.000 2.128 257 F HA -0.083 4.444 4.527 0.000 0.000 0.295 257 F C 1.966 177.593 175.800 -0.287 0.000 1.100 257 F CA 1.550 59.370 58.000 -0.299 0.000 1.260 257 F CB -0.292 38.388 39.000 -0.534 0.000 1.009 257 F HN 0.385 nan 8.300 nan 0.000 0.476 258 W N 0.607 121.980 121.300 0.122 0.000 2.381 258 W HA -0.165 4.495 4.660 -0.000 0.000 0.301 258 W C 2.530 179.034 176.519 -0.025 0.000 1.205 258 W CA 1.029 58.402 57.345 0.047 0.000 1.285 258 W CB -0.595 28.911 29.460 0.077 0.000 1.133 258 W HN -0.006 nan 8.180 nan 0.000 0.521 259 D N 0.391 120.909 120.400 0.196 0.000 2.144 259 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 259 D C 2.088 178.402 176.300 0.024 0.000 0.984 259 D CA 1.148 55.206 54.000 0.098 0.000 0.834 259 D CB -0.083 40.760 40.800 0.073 0.000 0.955 259 D HN 0.140 nan 8.370 nan 0.000 0.465 260 R N -0.338 120.132 120.500 -0.050 0.000 2.153 260 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 260 R C 2.557 178.781 176.300 -0.126 0.000 1.072 260 R CA 0.643 56.681 56.100 -0.103 0.000 0.990 260 R CB -0.212 29.992 30.300 -0.160 0.000 0.889 260 R HN 0.200 nan 8.270 nan 0.000 0.452 261 C N 0.552 119.754 119.300 -0.164 0.000 2.413 261 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 261 C C 2.546 177.551 174.990 0.026 0.000 1.248 261 C CA 0.688 59.658 59.018 -0.081 0.000 1.742 261 C CB -0.893 26.859 27.740 0.020 0.000 2.017 261 C HN 0.545 nan 8.230 nan 0.000 0.481 262 L N 0.347 121.605 121.223 0.060 0.000 2.017 262 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 262 L C 2.798 179.684 176.870 0.027 0.000 1.073 262 L CA 1.941 56.817 54.840 0.060 0.000 0.745 262 L CB -0.488 41.613 42.059 0.070 0.000 0.894 262 L HN 0.405 nan 8.230 nan 0.000 0.432 263 S N -0.982 114.723 115.700 0.008 0.000 2.359 263 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 263 S C 1.885 176.478 174.600 -0.012 0.000 1.035 263 S CA 1.733 59.930 58.200 -0.004 0.000 1.018 263 S CB -0.313 62.879 63.200 -0.014 0.000 0.876 263 S HN 0.306 nan 8.310 nan 0.000 0.448 264 V N 1.897 121.797 119.914 -0.023 0.000 2.343 264 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 264 V C 2.311 178.391 176.094 -0.022 0.000 1.051 264 V CA 1.868 64.150 62.300 -0.030 0.000 1.036 264 V CB -0.674 31.124 31.823 -0.041 0.000 0.654 264 V HN 0.506 nan 8.190 nan 0.000 0.451 265 I N 0.598 121.167 120.570 -0.001 0.000 2.163 265 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 265 I C 2.424 178.544 176.117 0.005 0.000 1.085 265 I CA 2.127 63.434 61.300 0.011 0.000 1.347 265 I CB -0.498 37.531 38.000 0.049 0.000 1.044 265 I HN 0.371 nan 8.210 nan 0.000 0.408 266 N N 0.491 119.196 118.700 0.009 0.000 2.272 266 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 266 N C 1.524 177.031 175.510 -0.004 0.000 1.014 266 N CA 1.087 54.141 53.050 0.007 0.000 0.870 266 N CB 0.040 38.532 38.487 0.009 0.000 0.975 266 N HN 0.178 nan 8.380 nan 0.000 0.433 267 L N -0.612 120.602 121.223 -0.014 0.000 2.221 267 L HA 0.250 4.590 4.340 -0.000 0.000 0.202 267 L C 1.458 178.307 176.870 -0.035 0.000 1.074 267 L CA 1.179 56.005 54.840 -0.023 0.000 0.795 267 L CB -0.168 41.875 42.059 -0.026 0.000 0.960 267 L HN 0.149 nan 8.230 nan 0.000 0.458 268 M N -1.127 118.444 119.600 -0.049 0.000 2.382 268 M HA 0.146 4.626 4.480 -0.000 0.000 0.247 268 M C 2.232 178.482 176.300 -0.082 0.000 1.104 268 M CA 0.811 56.064 55.300 -0.078 0.000 1.030 268 M CB -0.797 31.733 32.600 -0.117 0.000 1.424 268 M HN 0.440 nan 8.290 nan 0.000 0.486 269 S N -0.142 115.528 115.700 -0.050 0.000 2.387 269 S HA -0.159 4.311 4.470 -0.000 0.000 0.230 269 S C 2.140 176.734 174.600 -0.011 0.000 1.035 269 S CA 2.010 60.189 58.200 -0.035 0.000 1.014 269 S CB -0.518 62.692 63.200 0.017 0.000 0.836 269 S HN 0.446 nan 8.310 nan 0.000 0.466 270 S N 1.593 117.287 115.700 -0.010 0.000 2.356 270 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 270 S C 1.934 176.534 174.600 0.000 0.000 1.032 270 S CA 1.413 59.612 58.200 -0.002 0.000 1.005 270 S CB -0.403 62.785 63.200 -0.020 0.000 0.867 270 S HN 0.676 nan 8.310 nan 0.000 0.449 271 K N 0.216 120.607 120.400 -0.016 0.000 2.148 271 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 271 K C 2.206 178.853 176.600 0.078 0.000 1.050 271 K CA 1.340 57.650 56.287 0.038 0.000 0.942 271 K CB -0.207 32.311 32.500 0.029 0.000 0.724 271 K HN 0.402 nan 8.250 nan 0.000 0.446 272 M N 0.248 119.820 119.600 -0.046 0.000 2.159 272 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 272 M C 2.058 178.480 176.300 0.203 0.000 1.063 272 M CA 1.186 56.446 55.300 -0.068 0.000 1.110 272 M CB -0.152 32.187 32.600 -0.436 0.000 1.374 272 M HN 0.117 nan 8.290 nan 0.000 0.411 273 L N 0.082 121.424 121.223 0.198 0.000 2.068 273 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 273 L C 2.372 179.385 176.870 0.239 0.000 1.076 273 L CA 1.804 56.818 54.840 0.290 0.000 0.753 273 L CB -0.883 41.308 42.059 0.221 0.000 0.910 273 L HN 0.303 nan 8.230 nan 0.000 0.439 274 Q N -0.371 119.541 119.800 0.186 0.000 2.077 274 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 274 Q C 2.399 178.617 176.000 0.363 0.000 0.989 274 Q CA 2.550 58.458 55.803 0.176 0.000 0.853 274 Q CB -0.354 28.379 28.738 -0.009 0.000 0.907 274 Q HN 0.648 nan 8.270 nan 0.000 0.418 275 I N 0.702 121.570 120.570 0.496 0.000 2.264 275 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 275 I C 1.739 178.061 176.117 0.342 0.000 1.111 275 I CA 1.132 62.721 61.300 0.481 0.000 1.382 275 I CB -0.141 38.076 38.000 0.363 0.000 1.060 275 I HN 0.356 nan 8.210 nan 0.000 0.418 276 N N 0.811 119.688 118.700 0.296 0.000 2.171 276 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 276 N C 1.725 177.296 175.510 0.102 0.000 1.021 276 N CA 1.490 54.639 53.050 0.166 0.000 0.854 276 N CB -0.072 38.530 38.487 0.192 0.000 0.994 276 N HN 0.385 nan 8.380 nan 0.000 0.426 277 A N -0.207 122.694 122.820 0.134 0.000 2.123 277 A HA -0.022 4.297 4.320 -0.000 0.000 0.214 277 A C 0.349 177.978 177.584 0.075 0.000 1.152 277 A CA 0.532 52.620 52.037 0.086 0.000 0.728 277 A CB 0.222 19.274 19.000 0.086 0.000 0.814 277 A HN 0.095 nan 8.150 nan 0.000 0.464 278 D N -1.399 119.077 120.400 0.126 0.000 2.421 278 D HA 0.371 5.011 4.640 -0.000 0.000 0.254 278 D C -2.369 174.009 176.300 0.130 0.000 1.238 278 D CA -1.985 52.092 54.000 0.127 0.000 0.919 278 D CB 1.597 42.510 40.800 0.188 0.000 1.152 278 D HN -0.089 nan 8.370 nan 0.000 0.552 279 P HA -0.107 nan 4.420 nan 0.000 0.220 279 P C 1.054 178.362 177.300 0.014 0.000 1.148 279 P CA 0.919 63.982 63.100 -0.062 0.000 0.803 279 P CB 0.230 31.790 31.700 -0.232 0.000 0.782 280 H N -2.354 116.812 119.070 0.161 0.000 2.395 280 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 280 H C 1.890 177.337 175.328 0.199 0.000 1.070 280 H CA 1.081 57.218 56.048 0.148 0.000 1.356 280 H CB -1.040 28.790 29.762 0.114 0.000 1.401 280 H HN 0.183 nan 8.280 nan 0.000 0.524 281 Y N 1.038 121.463 120.300 0.208 0.000 2.242 281 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 281 Y C 2.439 178.440 175.900 0.168 0.000 1.137 281 Y CA 0.751 58.944 58.100 0.155 0.000 1.181 281 Y CB -0.826 37.711 38.460 0.127 0.000 0.989 281 Y HN 0.023 nan 8.280 nan 0.000 0.527 282 F N 0.664 120.593 119.950 -0.036 0.000 2.126 282 F HA -0.224 4.303 4.527 0.000 0.000 0.299 282 F C 2.198 177.977 175.800 -0.034 0.000 1.096 282 F CA 2.417 60.360 58.000 -0.095 0.000 1.255 282 F CB -0.773 38.219 39.000 -0.013 0.000 0.997 282 F HN -0.018 nan 8.300 nan 0.000 0.479 283 T N 0.088 114.666 114.554 0.040 0.000 2.746 283 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 283 T C 1.866 176.559 174.700 -0.011 0.000 1.039 283 T CA 1.665 63.754 62.100 -0.019 0.000 1.142 283 T CB -0.451 68.471 68.868 0.090 0.000 0.866 283 T HN 0.497 nan 8.240 nan 0.000 0.444 284 Q N 0.677 120.476 119.800 -0.001 0.000 2.050 284 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 284 Q C 2.310 178.270 176.000 -0.066 0.000 0.980 284 Q CA 1.519 57.325 55.803 0.005 0.000 0.840 284 Q CB -0.264 28.520 28.738 0.076 0.000 0.898 284 Q HN 0.384 nan 8.270 nan 0.000 0.424 285 V N 0.773 120.563 119.914 -0.208 0.000 2.343 285 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 285 V C 2.088 178.104 176.094 -0.130 0.000 1.051 285 V CA 1.921 64.107 62.300 -0.189 0.000 1.036 285 V CB -0.902 30.710 31.823 -0.353 0.000 0.654 285 V HN 0.437 nan 8.190 nan 0.000 0.451 286 F N 1.135 120.837 119.950 -0.414 0.000 2.095 286 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 286 F C 2.780 178.428 175.800 -0.253 0.000 1.104 286 F CA 2.000 59.762 58.000 -0.396 0.000 1.232 286 F CB -0.435 38.267 39.000 -0.498 0.000 0.987 286 F HN 0.111 nan 8.300 nan 0.000 0.475 287 S N -0.006 115.722 115.700 0.047 0.000 2.368 287 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 287 S C 1.821 176.352 174.600 -0.114 0.000 1.030 287 S CA 1.802 59.999 58.200 -0.005 0.000 0.999 287 S CB -0.651 62.580 63.200 0.051 0.000 0.844 287 S HN 0.504 nan 8.310 nan 0.000 0.459 288 D N 1.098 121.448 120.400 -0.084 0.000 2.123 288 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 288 D C 1.886 178.050 176.300 -0.227 0.000 0.992 288 D CA 0.951 54.920 54.000 -0.052 0.000 0.833 288 D CB -0.588 40.268 40.800 0.094 0.000 0.954 288 D HN 0.378 nan 8.370 nan 0.000 0.455 289 L N 1.139 122.039 121.223 -0.538 0.000 2.093 289 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 289 L C 1.869 178.385 176.870 -0.589 0.000 1.085 289 L CA 1.662 55.904 54.840 -0.996 0.000 0.755 289 L CB -0.256 41.079 42.059 -1.207 0.000 0.904 289 L HN -0.157 nan 8.230 nan 0.000 0.435 290 K N -0.542 119.566 120.400 -0.487 0.000 2.211 290 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 290 K C 1.407 177.884 176.600 -0.205 0.000 1.050 290 K CA 0.956 57.036 56.287 -0.344 0.000 0.945 290 K CB -0.148 32.165 32.500 -0.311 0.000 0.732 290 K HN 0.416 nan 8.250 nan 0.000 0.451 291 N N 1.276 119.873 118.700 -0.173 0.000 2.571 291 N HA -0.085 4.655 4.740 -0.000 0.000 0.189 291 N C 0.657 176.127 175.510 -0.067 0.000 1.154 291 N CA 0.718 53.714 53.050 -0.091 0.000 0.907 291 N CB 0.242 38.697 38.487 -0.054 0.000 0.977 291 N HN 0.249 nan 8.380 nan 0.000 0.449 292 E N 0.144 120.282 120.200 -0.104 0.000 2.489 292 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 292 E C 0.647 177.223 176.600 -0.039 0.000 1.057 292 E CA 0.024 56.401 56.400 -0.037 0.000 0.866 292 E CB 0.297 29.978 29.700 -0.031 0.000 0.916 292 E HN 0.294 nan 8.360 nan 0.000 0.500 293 S N 0.000 115.660 115.700 -0.067 0.000 2.498 293 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 293 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 293 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517