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 1unl_1_D DATA FIRST_RESID 145 DATA SEQUENCE QASTSELLRC LGEFLCRRCY RLKHLSPTDP VLWLRSVDRS LLLQGWQDQG DATA SEQUENCE FITPANVVFL YMLCRDVISS EVGSDHELQA VLLTCLYLSY SYMGNEISYP DATA SEQUENCE LKPFLVESCK EAFWDRCLSV INLMSSKMLQ INADPHYFTQ VFSDLKNESG 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 0.000 176.035 176.000 0.058 0.000 1.003 145 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 145 Q CB 0.000 28.693 28.738 -0.076 0.000 1.108 146 A N 0.119 123.014 122.820 0.125 0.000 2.430 146 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 146 A C 1.268 178.920 177.584 0.114 0.000 1.254 146 A CA 0.787 52.952 52.037 0.214 0.000 0.914 146 A CB 0.068 19.189 19.000 0.203 0.000 0.998 146 A HN 1.214 nan 8.150 nan 0.000 0.515 147 S N -0.809 114.932 115.700 0.068 0.000 2.592 147 S HA 0.240 4.710 4.470 -0.000 0.000 0.271 147 S C 1.228 175.852 174.600 0.039 0.000 1.326 147 S CA 0.601 58.825 58.200 0.040 0.000 1.024 147 S CB 0.801 64.016 63.200 0.024 0.000 0.921 147 S HN 0.298 nan 8.310 nan 0.000 0.527 148 T N 3.381 117.951 114.554 0.027 0.000 2.777 148 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 148 T C 2.060 176.772 174.700 0.020 0.000 1.040 148 T CA 1.741 63.855 62.100 0.023 0.000 1.141 148 T CB -0.590 68.286 68.868 0.014 0.000 0.868 148 T HN 0.649 nan 8.240 nan 0.000 0.444 149 S N 1.046 116.755 115.700 0.015 0.000 2.382 149 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 149 S C 2.108 176.708 174.600 -0.000 0.000 1.027 149 S CA 1.353 59.558 58.200 0.009 0.000 0.991 149 S CB -0.241 62.963 63.200 0.007 0.000 0.823 149 S HN 0.571 nan 8.310 nan 0.000 0.469 150 E N 1.565 121.764 120.200 -0.002 0.000 2.046 150 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 150 E C 1.854 178.434 176.600 -0.033 0.000 0.982 150 E CA 0.969 57.358 56.400 -0.018 0.000 0.800 150 E CB -0.389 29.301 29.700 -0.017 0.000 0.756 150 E HN 0.454 nan 8.360 nan 0.000 0.449 151 L N 0.127 121.337 121.223 -0.022 0.000 2.093 151 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 151 L C 2.520 179.369 176.870 -0.035 0.000 1.085 151 L CA 0.765 55.578 54.840 -0.045 0.000 0.755 151 L CB -0.389 41.671 42.059 0.002 0.000 0.904 151 L HN 0.216 nan 8.230 nan 0.000 0.435 152 L N -0.704 120.518 121.223 -0.002 0.000 2.083 152 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 152 L C 2.904 179.775 176.870 0.002 0.000 1.083 152 L CA 1.007 55.857 54.840 0.017 0.000 0.752 152 L CB -0.474 41.601 42.059 0.027 0.000 0.899 152 L HN 0.239 nan 8.230 nan 0.000 0.433 153 R N -0.353 120.138 120.500 -0.015 0.000 2.075 153 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 153 R C 2.370 178.655 176.300 -0.024 0.000 1.126 153 R CA 1.799 57.886 56.100 -0.022 0.000 0.963 153 R CB -0.543 29.740 30.300 -0.027 0.000 0.858 153 R HN 0.412 nan 8.270 nan 0.000 0.435 154 C N 0.695 119.964 119.300 -0.051 0.000 2.413 154 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 154 C C 2.647 177.616 174.990 -0.034 0.000 1.248 154 C CA 0.487 59.457 59.018 -0.080 0.000 1.742 154 C CB -1.059 26.576 27.740 -0.175 0.000 2.017 154 C HN 0.491 nan 8.230 nan 0.000 0.481 155 L N 1.730 122.946 121.223 -0.011 0.000 2.056 155 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 155 L C 2.406 179.388 176.870 0.186 0.000 1.078 155 L CA 2.386 57.301 54.840 0.124 0.000 0.749 155 L CB -1.282 40.855 42.059 0.130 0.000 0.901 155 L HN 0.302 nan 8.230 nan 0.000 0.433 156 G N -1.260 107.587 108.800 0.078 0.000 2.418 156 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 156 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 156 G C 1.500 176.414 174.900 0.025 0.000 1.158 156 G CA 0.713 45.830 45.100 0.027 0.000 0.771 156 G HN 0.499 nan 8.290 nan 0.000 0.545 157 E N -0.580 119.643 120.200 0.037 0.000 2.106 157 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 157 E C 2.016 178.661 176.600 0.076 0.000 0.984 157 E CA 0.524 56.944 56.400 0.033 0.000 0.806 157 E CB -0.178 29.534 29.700 0.021 0.000 0.750 157 E HN 0.475 nan 8.360 nan 0.000 0.458 158 F N 1.301 121.254 119.950 0.004 0.000 2.134 158 F HA -0.162 4.365 4.527 0.000 0.000 0.299 158 F C 1.776 177.619 175.800 0.071 0.000 1.097 158 F CA 1.244 59.274 58.000 0.051 0.000 1.264 158 F CB -0.221 38.840 39.000 0.102 0.000 1.001 158 F HN -0.085 nan 8.300 nan 0.000 0.479 159 L N -0.745 120.327 121.223 -0.253 0.000 2.083 159 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 159 L C 2.623 179.367 176.870 -0.210 0.000 1.083 159 L CA 1.119 55.772 54.840 -0.311 0.000 0.752 159 L CB -0.998 41.037 42.059 -0.040 0.000 0.899 159 L HN 0.293 nan 8.230 nan 0.000 0.433 160 C N -0.743 118.485 119.300 -0.121 0.000 2.435 160 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 160 C C 3.010 177.954 174.990 -0.076 0.000 1.321 160 C CA 0.645 59.617 59.018 -0.077 0.000 1.752 160 C CB -0.794 26.918 27.740 -0.046 0.000 1.959 160 C HN 0.440 nan 8.230 nan 0.000 0.500 161 R N 0.521 120.959 120.500 -0.103 0.000 2.075 161 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 161 R C 2.428 178.673 176.300 -0.090 0.000 1.114 161 R CA 1.040 57.103 56.100 -0.062 0.000 0.972 161 R CB -0.223 30.064 30.300 -0.022 0.000 0.869 161 R HN 0.306 nan 8.270 nan 0.000 0.437 162 R N 0.445 120.787 120.500 -0.264 0.000 2.070 162 R HA -0.053 4.287 4.340 -0.000 0.000 0.233 162 R C 0.270 176.539 176.300 -0.051 0.000 1.137 162 R CA 1.631 57.589 56.100 -0.236 0.000 0.945 162 R CB -0.675 29.291 30.300 -0.557 0.000 0.845 162 R HN 0.211 nan 8.270 nan 0.000 0.430 163 C N 2.069 121.317 119.300 -0.086 0.000 2.484 163 C HA 0.208 4.668 4.460 -0.000 0.000 0.494 163 C C 1.035 175.980 174.990 -0.075 0.000 1.052 163 C CA -0.963 58.018 59.018 -0.062 0.000 1.307 163 C CB -2.097 25.598 27.740 -0.076 0.000 1.464 163 C HN 0.633 nan 8.230 nan 0.000 0.564 164 Y N 0.589 120.854 120.300 -0.058 0.000 2.497 164 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 164 Y C 2.125 177.998 175.900 -0.044 0.000 1.137 164 Y CA 0.942 59.012 58.100 -0.050 0.000 1.285 164 Y CB -0.523 37.912 38.460 -0.042 0.000 0.991 164 Y HN 0.364 nan 8.280 nan 0.000 0.556 165 R N 0.929 120.902 120.500 -0.878 0.000 2.236 165 R HA 0.179 4.519 4.340 -0.000 0.000 0.208 165 R C 0.075 176.203 176.300 -0.287 0.000 1.036 165 R CA 0.302 56.022 56.100 -0.633 0.000 1.001 165 R CB -0.075 29.851 30.300 -0.623 0.000 0.896 165 R HN 0.326 nan 8.270 nan 0.000 0.464 166 L N 2.415 123.513 121.223 -0.208 0.000 2.358 166 L HA 0.183 4.523 4.340 -0.000 0.000 0.274 166 L C 0.786 177.591 176.870 -0.107 0.000 1.136 166 L CA -0.314 54.462 54.840 -0.107 0.000 0.970 166 L CB 0.669 42.700 42.059 -0.046 0.000 1.314 166 L HN -0.078 nan 8.230 nan 0.000 0.427 167 K N 0.534 120.825 120.400 -0.182 0.000 2.366 167 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 167 K C 0.956 177.377 176.600 -0.298 0.000 1.044 167 K CA 0.874 56.993 56.287 -0.279 0.000 0.973 167 K CB 0.226 32.471 32.500 -0.424 0.000 0.767 167 K HN 0.575 nan 8.250 nan 0.000 0.475 168 H N -0.154 118.915 119.070 -0.002 0.000 2.592 168 H HA 0.152 4.708 4.556 0.000 0.000 0.279 168 H C -0.145 175.186 175.328 0.005 0.000 1.089 168 H CA -0.716 55.334 56.048 0.004 0.000 1.150 168 H CB 0.089 29.858 29.762 0.012 0.000 1.575 168 H HN -0.025 nan 8.280 nan 0.000 0.547 169 L N 1.759 123.029 121.223 0.079 0.000 2.367 169 L HA 0.182 4.521 4.340 -0.000 0.000 0.275 169 L C 0.572 177.438 176.870 -0.006 0.000 1.129 169 L CA 0.091 54.955 54.840 0.039 0.000 0.839 169 L CB 1.114 43.186 42.059 0.021 0.000 1.133 169 L HN -0.038 nan 8.230 nan 0.000 0.453 170 S N 5.834 121.506 115.700 -0.046 0.000 2.554 170 S HA 0.521 4.991 4.470 -0.000 0.000 0.278 170 S C -1.610 172.921 174.600 -0.115 0.000 1.242 170 S CA -1.398 56.761 58.200 -0.069 0.000 1.051 170 S CB 1.080 64.234 63.200 -0.077 0.000 0.986 170 S HN 0.646 nan 8.310 nan 0.000 0.502 171 P HA -0.055 nan 4.420 nan 0.000 0.225 171 P C 1.226 178.451 177.300 -0.124 0.000 1.148 171 P CA 1.068 64.114 63.100 -0.090 0.000 0.779 171 P CB -0.506 31.163 31.700 -0.051 0.000 0.780 172 T N -4.889 109.583 114.554 -0.138 0.000 3.067 172 T HA -0.024 4.326 4.350 -0.000 0.000 0.261 172 T C 1.428 175.957 174.700 -0.285 0.000 1.110 172 T CA 0.493 62.500 62.100 -0.156 0.000 1.113 172 T CB -0.612 68.191 68.868 -0.108 0.000 0.917 172 T HN -0.070 nan 8.240 nan 0.000 0.499 173 D N 2.745 122.892 120.400 -0.422 0.000 2.097 173 D HA -0.005 4.635 4.640 -0.000 0.000 0.195 173 D C -0.556 174.940 176.300 -1.341 0.000 0.989 173 D CA 1.031 54.519 54.000 -0.852 0.000 0.827 173 D CB -1.313 38.965 40.800 -0.870 0.000 0.966 173 D HN 0.360 nan 8.370 nan 0.000 0.456 174 P HA -0.085 nan 4.420 nan 0.000 0.216 174 P C 1.832 179.039 177.300 -0.154 0.000 1.153 174 P CA 0.694 63.561 63.100 -0.390 0.000 0.848 174 P CB 0.076 31.715 31.700 -0.102 0.000 0.787 175 V N -0.224 119.595 119.914 -0.158 0.000 2.287 175 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 175 V C 2.421 178.490 176.094 -0.043 0.000 1.053 175 V CA 1.749 64.015 62.300 -0.057 0.000 1.027 175 V CB -1.429 30.360 31.823 -0.058 0.000 0.646 175 V HN 0.050 nan 8.190 nan 0.000 0.447 176 L N -0.550 120.591 121.223 -0.137 0.000 2.042 176 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 176 L C 2.238 179.161 176.870 0.088 0.000 1.076 176 L CA 2.094 56.894 54.840 -0.066 0.000 0.749 176 L CB -0.690 41.285 42.059 -0.140 0.000 0.893 176 L HN 0.390 nan 8.230 nan 0.000 0.432 177 W N -0.427 120.894 121.300 0.036 0.000 2.388 177 W HA -0.091 4.569 4.660 -0.000 0.000 0.294 177 W C 2.417 178.958 176.519 0.038 0.000 1.212 177 W CA 0.838 58.200 57.345 0.028 0.000 1.271 177 W CB -1.094 28.386 29.460 0.034 0.000 1.126 177 W HN 0.210 nan 8.180 nan 0.000 0.535 178 L N -0.176 121.210 121.223 0.271 0.000 2.044 178 L HA -0.105 4.234 4.340 -0.000 0.000 0.205 178 L C 2.770 179.749 176.870 0.182 0.000 1.075 178 L CA 0.956 55.934 54.840 0.230 0.000 0.747 178 L CB -0.842 41.350 42.059 0.223 0.000 0.903 178 L HN -0.217 nan 8.230 nan 0.000 0.435 179 R N -0.211 120.372 120.500 0.139 0.000 2.096 179 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 179 R C 2.530 178.892 176.300 0.103 0.000 1.127 179 R CA 1.516 57.684 56.100 0.114 0.000 0.968 179 R CB -0.956 29.391 30.300 0.078 0.000 0.861 179 R HN 0.271 nan 8.270 nan 0.000 0.440 180 S N 0.295 116.054 115.700 0.098 0.000 2.368 180 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 180 S C 2.085 176.700 174.600 0.024 0.000 1.030 180 S CA 1.329 59.571 58.200 0.070 0.000 0.999 180 S CB -0.114 63.140 63.200 0.091 0.000 0.844 180 S HN 0.078 nan 8.310 nan 0.000 0.459 181 V N 1.691 121.600 119.914 -0.008 0.000 2.295 181 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 181 V C 2.388 178.452 176.094 -0.050 0.000 1.049 181 V CA 2.345 64.557 62.300 -0.147 0.000 1.024 181 V CB -0.840 30.811 31.823 -0.287 0.000 0.648 181 V HN 0.511 nan 8.190 nan 0.000 0.447 182 D N -0.455 120.012 120.400 0.112 0.000 2.144 182 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 182 D C 2.363 178.762 176.300 0.165 0.000 0.984 182 D CA 1.230 55.368 54.000 0.229 0.000 0.834 182 D CB -0.136 40.836 40.800 0.287 0.000 0.955 182 D HN 0.260 nan 8.370 nan 0.000 0.465 183 R N -0.289 120.280 120.500 0.114 0.000 2.073 183 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 183 R C 2.265 178.620 176.300 0.092 0.000 1.120 183 R CA 1.377 57.536 56.100 0.098 0.000 0.967 183 R CB -0.328 30.018 30.300 0.076 0.000 0.862 183 R HN 0.067 nan 8.270 nan 0.000 0.436 184 S N 0.288 116.028 115.700 0.066 0.000 2.383 184 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 184 S C 1.956 176.639 174.600 0.139 0.000 1.026 184 S CA 0.874 59.115 58.200 0.068 0.000 0.981 184 S CB -0.140 63.065 63.200 0.008 0.000 0.818 184 S HN 0.353 nan 8.310 nan 0.000 0.472 185 L N 0.807 122.114 121.223 0.141 0.000 2.083 185 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 185 L C 2.544 179.602 176.870 0.313 0.000 1.083 185 L CA 0.986 55.996 54.840 0.285 0.000 0.752 185 L CB -0.433 41.755 42.059 0.216 0.000 0.899 185 L HN 0.349 nan 8.230 nan 0.000 0.433 186 L N -0.610 120.746 121.223 0.221 0.000 2.005 186 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 186 L C 2.450 179.394 176.870 0.124 0.000 1.072 186 L CA 1.315 56.259 54.840 0.175 0.000 0.744 186 L CB -0.131 42.015 42.059 0.145 0.000 0.895 186 L HN 0.237 nan 8.230 nan 0.000 0.433 187 L N -0.980 120.309 121.223 0.110 0.000 2.201 187 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 187 L C 2.142 179.046 176.870 0.057 0.000 1.105 187 L CA 1.064 55.948 54.840 0.073 0.000 0.775 187 L CB -0.208 41.890 42.059 0.065 0.000 0.913 187 L HN 0.364 nan 8.230 nan 0.000 0.440 188 Q N -0.569 119.290 119.800 0.098 0.000 2.360 188 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 188 Q C 1.152 177.052 176.000 -0.166 0.000 0.915 188 Q CA 0.487 56.314 55.803 0.041 0.000 0.943 188 Q CB 0.624 29.493 28.738 0.218 0.000 1.064 188 Q HN 0.526 nan 8.270 nan 0.000 0.511 189 G N -0.057 108.690 108.800 -0.089 0.000 2.137 189 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 189 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 189 G C 0.071 174.831 174.900 -0.233 0.000 1.002 189 G CA 0.097 45.100 45.100 -0.163 0.000 0.702 189 G HN 0.510 nan 8.290 nan 0.000 0.515 190 W N 0.576 121.915 121.300 0.065 0.000 2.658 190 W HA 0.308 4.968 4.660 -0.000 0.000 0.263 190 W C 1.635 178.211 176.519 0.094 0.000 1.274 190 W CA 0.927 58.313 57.345 0.068 0.000 1.343 190 W CB 0.383 29.908 29.460 0.108 0.000 1.106 190 W HN 0.657 nan 8.180 nan 0.000 0.615 191 Q N -1.046 118.947 119.800 0.321 0.000 2.456 191 Q HA 0.236 4.576 4.340 -0.000 0.000 0.284 191 Q C -0.327 175.785 176.000 0.186 0.000 1.061 191 Q CA -0.751 55.224 55.803 0.287 0.000 0.799 191 Q CB 1.798 30.795 28.738 0.431 0.000 1.445 191 Q HN -0.138 nan 8.270 nan 0.000 0.411 192 D N 0.143 120.635 120.400 0.154 0.000 2.249 192 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 192 D C -0.090 176.277 176.300 0.113 0.000 0.962 192 D CA 1.154 55.218 54.000 0.106 0.000 0.860 192 D CB 0.716 41.565 40.800 0.081 0.000 0.955 192 D HN 0.427 nan 8.370 nan 0.000 0.505 193 Q N -0.641 119.248 119.800 0.147 0.000 2.501 193 Q HA 0.525 4.865 4.340 -0.000 0.000 0.288 193 Q C -0.226 175.884 176.000 0.182 0.000 1.051 193 Q CA -0.847 55.035 55.803 0.132 0.000 0.788 193 Q CB 2.196 30.995 28.738 0.102 0.000 1.469 193 Q HN -0.022 nan 8.270 nan 0.000 0.416 194 G N 0.079 108.970 108.800 0.152 0.000 2.442 194 G HA2 0.185 4.145 3.960 -0.000 0.000 0.249 194 G HA3 0.185 4.145 3.960 -0.000 0.000 0.249 194 G C -0.287 174.725 174.900 0.187 0.000 1.263 194 G CA -0.059 45.152 45.100 0.184 0.000 0.846 194 G HN 0.607 nan 8.290 nan 0.000 0.555 195 F N 2.397 122.384 119.950 0.061 0.000 2.335 195 F HA 0.210 4.737 4.527 -0.000 0.000 0.296 195 F C 1.383 177.120 175.800 -0.106 0.000 1.091 195 F CA -0.128 57.814 58.000 -0.097 0.000 1.399 195 F CB 0.288 39.044 39.000 -0.405 0.000 1.067 195 F HN 0.157 nan 8.300 nan 0.000 0.520 196 I N 3.470 124.017 120.570 -0.039 0.000 2.460 196 I HA 0.069 4.239 4.170 -0.000 0.000 0.297 196 I C 0.478 176.518 176.117 -0.128 0.000 1.139 196 I CA 0.261 61.506 61.300 -0.092 0.000 1.340 196 I CB -1.594 36.446 38.000 0.067 0.000 1.444 196 I HN 0.134 nan 8.210 nan 0.000 0.557 197 T N 3.861 118.275 114.554 -0.234 0.000 2.926 197 T HA 0.522 4.872 4.350 -0.000 0.000 0.289 197 T C -1.987 172.657 174.700 -0.093 0.000 1.054 197 T CA -1.886 60.125 62.100 -0.148 0.000 1.015 197 T CB 2.216 70.969 68.868 -0.191 0.000 1.167 197 T HN 0.081 nan 8.240 nan 0.000 0.526 198 P HA -0.072 nan 4.420 nan 0.000 0.215 198 P C 1.636 178.978 177.300 0.070 0.000 1.157 198 P CA 1.746 64.865 63.100 0.031 0.000 0.874 198 P CB -0.290 31.430 31.700 0.033 0.000 0.790 199 A N -0.637 122.212 122.820 0.049 0.000 1.930 199 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 199 A C 2.078 179.744 177.584 0.136 0.000 1.175 199 A CA 1.625 53.765 52.037 0.172 0.000 0.627 199 A CB -1.299 17.703 19.000 0.003 0.000 0.815 199 A HN 0.121 nan 8.150 nan 0.000 0.443 200 N N 0.080 118.732 118.700 -0.081 0.000 2.331 200 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 200 N C 1.564 177.103 175.510 0.048 0.000 1.019 200 N CA 1.335 54.282 53.050 -0.171 0.000 0.881 200 N CB -0.287 37.712 38.487 -0.814 0.000 0.972 200 N HN 0.285 nan 8.380 nan 0.000 0.435 201 V N 0.421 120.368 119.914 0.054 0.000 2.453 201 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 201 V C 2.356 178.560 176.094 0.182 0.000 1.048 201 V CA 0.850 63.222 62.300 0.120 0.000 1.049 201 V CB -0.332 31.536 31.823 0.075 0.000 0.672 201 V HN 0.029 nan 8.190 nan 0.000 0.457 202 V N -0.362 119.669 119.914 0.195 0.000 2.295 202 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 202 V C 2.150 178.389 176.094 0.241 0.000 1.049 202 V CA 2.490 64.908 62.300 0.196 0.000 1.024 202 V CB -0.755 31.139 31.823 0.117 0.000 0.648 202 V HN 0.559 nan 8.190 nan 0.000 0.447 203 F N 0.402 120.438 119.950 0.143 0.000 2.069 203 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 203 F C 2.178 178.041 175.800 0.104 0.000 1.113 203 F CA 2.150 60.222 58.000 0.121 0.000 1.214 203 F CB -0.289 38.791 39.000 0.134 0.000 0.978 203 F HN 0.131 nan 8.300 nan 0.000 0.474 204 L N -0.132 121.331 121.223 0.400 0.000 2.042 204 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 204 L C 2.214 179.184 176.870 0.165 0.000 1.076 204 L CA 2.056 57.070 54.840 0.290 0.000 0.749 204 L CB -1.457 40.794 42.059 0.319 0.000 0.893 204 L HN 0.425 nan 8.230 nan 0.000 0.432 205 Y N -0.677 119.639 120.300 0.027 0.000 2.181 205 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 205 Y C 2.545 178.361 175.900 -0.140 0.000 1.146 205 Y CA 2.234 60.295 58.100 -0.064 0.000 1.164 205 Y CB -0.353 38.031 38.460 -0.126 0.000 0.982 205 Y HN 0.288 nan 8.280 nan 0.000 0.515 206 M N -0.279 119.130 119.600 -0.318 0.000 2.108 206 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 206 M C 1.888 177.978 176.300 -0.350 0.000 1.066 206 M CA 1.810 56.847 55.300 -0.439 0.000 1.107 206 M CB -0.561 31.817 32.600 -0.370 0.000 1.356 206 M HN 0.501 nan 8.290 nan 0.000 0.406 207 L N -0.626 120.428 121.223 -0.282 0.000 2.027 207 L HA -0.258 4.082 4.340 -0.000 0.000 0.206 207 L C 2.610 179.425 176.870 -0.091 0.000 1.074 207 L CA 1.169 55.900 54.840 -0.182 0.000 0.745 207 L CB -0.877 41.108 42.059 -0.125 0.000 0.898 207 L HN 0.400 nan 8.230 nan 0.000 0.433 208 C N 0.281 119.560 119.300 -0.035 0.000 2.425 208 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 208 C C 2.854 177.911 174.990 0.112 0.000 1.280 208 C CA 0.970 60.046 59.018 0.097 0.000 1.744 208 C CB -1.044 26.852 27.740 0.259 0.000 1.989 208 C HN 0.564 nan 8.230 nan 0.000 0.491 209 R N 1.054 121.482 120.500 -0.120 0.000 2.148 209 R HA -0.028 4.312 4.340 -0.000 0.000 0.227 209 R C 1.066 177.365 176.300 -0.002 0.000 1.103 209 R CA 1.878 57.924 56.100 -0.089 0.000 0.983 209 R CB -0.455 29.470 30.300 -0.624 0.000 0.874 209 R HN 0.367 nan 8.270 nan 0.000 0.451 210 D N -0.197 120.168 120.400 -0.059 0.000 2.355 210 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 210 D C 1.647 177.943 176.300 -0.007 0.000 1.010 210 D CA 0.463 54.444 54.000 -0.032 0.000 0.875 210 D CB 0.568 41.330 40.800 -0.062 0.000 0.966 210 D HN 0.097 nan 8.370 nan 0.000 0.512 211 V N 0.722 120.636 119.914 0.000 0.000 2.795 211 V HA 0.125 4.245 4.120 -0.000 0.000 0.243 211 V C 1.128 177.235 176.094 0.022 0.000 1.069 211 V CA 0.325 62.627 62.300 0.003 0.000 1.089 211 V CB 0.599 32.418 31.823 -0.007 0.000 0.756 211 V HN 0.051 nan 8.190 nan 0.000 0.471 212 I N 1.219 121.820 120.570 0.051 0.000 2.337 212 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 212 I C 0.668 176.807 176.117 0.037 0.000 1.046 212 I CA 0.348 61.677 61.300 0.047 0.000 1.324 212 I CB 1.163 39.205 38.000 0.070 0.000 1.409 212 I HN 0.114 nan 8.210 nan 0.000 0.494 213 S N 3.804 119.519 115.700 0.024 0.000 2.562 213 S HA 0.019 4.489 4.470 -0.000 0.000 0.281 213 S C 1.477 176.097 174.600 0.034 0.000 1.333 213 S CA -0.250 57.968 58.200 0.029 0.000 1.052 213 S CB 0.870 64.085 63.200 0.024 0.000 0.884 213 S HN 0.765 nan 8.310 nan 0.000 0.506 214 S N 2.984 118.722 115.700 0.064 0.000 2.469 214 S HA -0.034 4.436 4.470 -0.000 0.000 0.238 214 S C 0.841 175.532 174.600 0.152 0.000 0.998 214 S CA 0.671 58.946 58.200 0.126 0.000 0.957 214 S CB -0.254 63.048 63.200 0.169 0.000 0.764 214 S HN 0.785 nan 8.310 nan 0.000 0.514 215 E N 1.290 121.546 120.200 0.094 0.000 2.463 215 E HA 0.268 4.618 4.350 -0.000 0.000 0.193 215 E C -0.030 176.555 176.600 -0.025 0.000 1.041 215 E CA -0.201 56.231 56.400 0.054 0.000 0.879 215 E CB -0.028 29.716 29.700 0.074 0.000 0.997 215 E HN 0.356 nan 8.360 nan 0.000 0.478 216 V N 1.622 121.517 119.914 -0.031 0.000 2.625 216 V HA -0.078 4.042 4.120 -0.000 0.000 0.305 216 V C 1.644 177.694 176.094 -0.074 0.000 1.055 216 V CA 1.400 63.676 62.300 -0.040 0.000 1.209 216 V CB 0.758 32.565 31.823 -0.027 0.000 0.877 216 V HN 0.337 nan 8.190 nan 0.000 0.489 217 G N 3.506 112.278 108.800 -0.047 0.000 2.887 217 G HA2 0.267 4.227 3.960 -0.000 0.000 0.211 217 G HA3 0.267 4.227 3.960 -0.000 0.000 0.211 217 G C 0.454 175.336 174.900 -0.029 0.000 1.152 217 G CA 0.685 45.753 45.100 -0.054 0.000 0.769 217 G HN 0.863 nan 8.290 nan 0.000 0.541 218 S N -1.054 114.646 115.700 -0.001 0.000 2.579 218 S HA 0.396 4.866 4.470 -0.000 0.000 0.272 218 S C -0.206 174.431 174.600 0.061 0.000 1.141 218 S CA -0.533 57.689 58.200 0.036 0.000 0.843 218 S CB 2.019 65.259 63.200 0.066 0.000 1.122 218 S HN -0.140 nan 8.310 nan 0.000 0.468 219 D N 0.653 121.116 120.400 0.105 0.000 2.144 219 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 219 D C 1.580 177.936 176.300 0.093 0.000 0.984 219 D CA 1.700 55.803 54.000 0.172 0.000 0.834 219 D CB -0.453 40.495 40.800 0.247 0.000 0.955 219 D HN 0.780 nan 8.370 nan 0.000 0.465 220 H N 0.843 119.894 119.070 -0.033 0.000 2.353 220 H HA -0.097 4.459 4.556 0.000 0.000 0.300 220 H C 1.932 177.185 175.328 -0.124 0.000 1.090 220 H CA 1.619 57.594 56.048 -0.122 0.000 1.327 220 H CB 0.225 29.936 29.762 -0.085 0.000 1.383 220 H HN 0.227 nan 8.280 nan 0.000 0.508 221 E N 0.162 120.306 120.200 -0.094 0.000 2.077 221 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 221 E C 2.474 178.996 176.600 -0.129 0.000 0.989 221 E CA 0.969 57.291 56.400 -0.129 0.000 0.800 221 E CB -0.041 29.648 29.700 -0.019 0.000 0.746 221 E HN 0.357 nan 8.360 nan 0.000 0.452 222 L N 1.478 122.667 121.223 -0.056 0.000 2.012 222 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 222 L C 2.473 179.323 176.870 -0.032 0.000 1.073 222 L CA 2.108 56.957 54.840 0.015 0.000 0.748 222 L CB -0.695 41.447 42.059 0.138 0.000 0.891 222 L HN 0.213 nan 8.230 nan 0.000 0.431 223 Q N -0.782 118.862 119.800 -0.259 0.000 2.084 223 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 223 Q C 2.132 177.943 176.000 -0.315 0.000 0.978 223 Q CA 1.880 57.361 55.803 -0.536 0.000 0.844 223 Q CB -0.240 27.718 28.738 -1.301 0.000 0.898 223 Q HN 0.666 nan 8.270 nan 0.000 0.426 224 A N -0.040 122.571 122.820 -0.348 0.000 1.908 224 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 224 A C 2.176 179.715 177.584 -0.076 0.000 1.181 224 A CA 1.675 53.576 52.037 -0.225 0.000 0.627 224 A CB -0.661 18.160 19.000 -0.298 0.000 0.818 224 A HN 0.316 nan 8.150 nan 0.000 0.445 225 V N -0.439 119.434 119.914 -0.069 0.000 2.323 225 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 225 V C 2.459 178.576 176.094 0.038 0.000 1.041 225 V CA 1.729 64.015 62.300 -0.024 0.000 1.025 225 V CB -0.813 31.001 31.823 -0.014 0.000 0.656 225 V HN 0.588 nan 8.190 nan 0.000 0.451 226 L N -0.429 120.843 121.223 0.080 0.000 2.079 226 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 226 L C 2.092 179.083 176.870 0.201 0.000 1.081 226 L CA 1.964 56.901 54.840 0.162 0.000 0.752 226 L CB -0.487 41.712 42.059 0.234 0.000 0.896 226 L HN 0.175 nan 8.230 nan 0.000 0.433 227 L N -1.004 120.326 121.223 0.179 0.000 2.313 227 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 227 L C 2.356 179.447 176.870 0.368 0.000 1.119 227 L CA 1.652 56.666 54.840 0.290 0.000 0.809 227 L CB -1.194 40.971 42.059 0.178 0.000 0.933 227 L HN 0.291 nan 8.230 nan 0.000 0.449 228 T N -1.937 112.737 114.554 0.201 0.000 2.737 228 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 228 T C 2.060 176.811 174.700 0.084 0.000 1.038 228 T CA 1.658 63.762 62.100 0.006 0.000 1.144 228 T CB -0.532 68.176 68.868 -0.267 0.000 0.866 228 T HN 0.350 nan 8.240 nan 0.000 0.434 229 C N 0.939 120.307 119.300 0.113 0.000 2.425 229 C HA 0.076 4.536 4.460 -0.000 0.000 0.277 229 C C 2.635 177.765 174.990 0.233 0.000 1.280 229 C CA 0.084 59.186 59.018 0.139 0.000 1.744 229 C CB -1.316 26.502 27.740 0.129 0.000 1.989 229 C HN 0.459 nan 8.230 nan 0.000 0.491 230 L N -0.027 121.386 121.223 0.317 0.000 2.056 230 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 230 L C 2.302 179.424 176.870 0.421 0.000 1.078 230 L CA 1.866 56.968 54.840 0.436 0.000 0.749 230 L CB -1.015 41.380 42.059 0.558 0.000 0.901 230 L HN 0.494 nan 8.230 nan 0.000 0.433 231 Y N -0.597 119.736 120.300 0.055 0.000 2.242 231 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 231 Y C 2.095 177.892 175.900 -0.172 0.000 1.137 231 Y CA 1.712 59.507 58.100 -0.509 0.000 1.181 231 Y CB -0.204 37.831 38.460 -0.708 0.000 0.989 231 Y HN 0.178 nan 8.280 nan 0.000 0.527 232 L N -0.913 120.289 121.223 -0.034 0.000 2.141 232 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 232 L C 2.452 179.368 176.870 0.077 0.000 1.094 232 L CA 1.291 56.114 54.840 -0.028 0.000 0.763 232 L CB -0.553 41.544 42.059 0.063 0.000 0.908 232 L HN 0.118 nan 8.230 nan 0.000 0.437 233 S N -1.217 114.584 115.700 0.169 0.000 2.368 233 S HA -0.161 4.308 4.470 -0.000 0.000 0.224 233 S C 1.876 176.372 174.600 -0.174 0.000 1.029 233 S CA 1.050 59.365 58.200 0.193 0.000 0.988 233 S CB -0.341 63.101 63.200 0.403 0.000 0.838 233 S HN 0.317 nan 8.310 nan 0.000 0.462 234 Y N 2.189 122.141 120.300 -0.580 0.000 2.181 234 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 234 Y C 2.926 178.519 175.900 -0.512 0.000 1.146 234 Y CA 1.413 58.871 58.100 -1.071 0.000 1.164 234 Y CB -0.440 37.252 38.460 -1.281 0.000 0.982 234 Y HN 0.188 nan 8.280 nan 0.000 0.515 235 S N -1.509 114.073 115.700 -0.197 0.000 2.406 235 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 235 S C 1.668 176.305 174.600 0.062 0.000 1.020 235 S CA 1.143 59.308 58.200 -0.059 0.000 0.965 235 S CB -0.444 62.627 63.200 -0.214 0.000 0.798 235 S HN 0.529 nan 8.310 nan 0.000 0.488 236 Y N 0.528 120.781 120.300 -0.079 0.000 2.301 236 Y HA 0.173 4.723 4.550 -0.000 0.000 0.295 236 Y C 1.967 177.806 175.900 -0.101 0.000 1.119 236 Y CA 0.884 58.955 58.100 -0.048 0.000 1.162 236 Y CB 0.175 38.650 38.460 0.026 0.000 1.046 236 Y HN 0.117 nan 8.280 nan 0.000 0.538 237 M N -0.355 119.224 119.600 -0.035 0.000 2.367 237 M HA 0.261 4.741 4.480 -0.000 0.000 0.256 237 M C 0.979 177.358 176.300 0.132 0.000 1.091 237 M CA 0.298 55.557 55.300 -0.069 0.000 1.049 237 M CB -0.524 31.936 32.600 -0.234 0.000 1.406 237 M HN 0.145 nan 8.290 nan 0.000 0.498 238 G N 0.783 109.680 108.800 0.161 0.000 2.569 238 G HA2 0.137 4.097 3.960 -0.000 0.000 0.249 238 G HA3 0.137 4.097 3.960 -0.000 0.000 0.249 238 G C 0.595 175.665 174.900 0.283 0.000 1.216 238 G CA -0.309 44.969 45.100 0.297 0.000 0.845 238 G HN 0.233 nan 8.290 nan 0.000 0.568 239 N N -0.197 118.685 118.700 0.304 0.000 2.446 239 N HA 0.005 4.745 4.740 -0.000 0.000 0.179 239 N C 0.569 176.159 175.510 0.134 0.000 1.054 239 N CA 0.435 53.591 53.050 0.176 0.000 0.905 239 N CB 0.308 38.884 38.487 0.149 0.000 0.973 239 N HN 0.536 nan 8.380 nan 0.000 0.448 240 E N 0.155 120.445 120.200 0.151 0.000 2.283 240 E HA 0.120 4.470 4.350 -0.000 0.000 0.267 240 E C 1.475 177.995 176.600 -0.133 0.000 1.045 240 E CA -0.403 55.955 56.400 -0.069 0.000 0.884 240 E CB 1.340 30.861 29.700 -0.299 0.000 1.106 240 E HN 0.125 nan 8.360 nan 0.000 0.408 241 I N -1.571 118.924 120.570 -0.124 0.000 2.500 241 I HA -0.052 4.118 4.170 -0.000 0.000 0.252 241 I C 0.680 176.731 176.117 -0.111 0.000 1.142 241 I CA 0.357 61.612 61.300 -0.076 0.000 1.451 241 I CB 0.145 38.122 38.000 -0.038 0.000 1.093 241 I HN 0.200 nan 8.210 nan 0.000 0.430 242 S N -1.029 114.541 115.700 -0.216 0.000 2.536 242 S HA 0.656 5.126 4.470 -0.000 0.000 0.287 242 S C -1.159 173.156 174.600 -0.474 0.000 1.101 242 S CA -0.631 57.458 58.200 -0.186 0.000 0.950 242 S CB 1.211 64.390 63.200 -0.034 0.000 1.056 242 S HN 0.224 nan 8.310 nan 0.000 0.481 243 Y N 1.392 121.675 120.300 -0.028 0.000 2.446 243 Y HA 0.637 5.187 4.550 -0.000 0.000 0.345 243 Y C -2.169 173.622 175.900 -0.181 0.000 0.984 243 Y CA -1.943 56.082 58.100 -0.124 0.000 1.058 243 Y CB 1.581 39.959 38.460 -0.136 0.000 1.220 243 Y HN 0.544 nan 8.280 nan 0.000 0.455 244 P HA 0.094 nan 4.420 nan 0.000 0.276 244 P C 0.263 177.532 177.300 -0.050 0.000 1.244 244 P CA -0.429 62.446 63.100 -0.376 0.000 0.801 244 P CB 1.745 32.880 31.700 -0.942 0.000 1.006 245 L N 1.687 122.859 121.223 -0.086 0.000 2.179 245 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 245 L C 2.455 179.204 176.870 -0.202 0.000 1.096 245 L CA 1.778 56.486 54.840 -0.219 0.000 0.779 245 L CB -1.038 40.862 42.059 -0.265 0.000 0.922 245 L HN 0.316 nan 8.230 nan 0.000 0.443 246 K N 0.201 120.500 120.400 -0.169 0.000 2.034 246 K HA -0.154 4.166 4.320 -0.000 0.000 0.214 246 K C -0.647 175.832 176.600 -0.202 0.000 1.051 246 K CA 2.284 58.467 56.287 -0.173 0.000 0.931 246 K CB -1.163 31.269 32.500 -0.114 0.000 0.715 246 K HN 0.303 nan 8.250 nan 0.000 0.446 247 P HA -0.073 nan 4.420 nan 0.000 0.226 247 P C 0.334 177.345 177.300 -0.481 0.000 1.153 247 P CA 1.055 63.919 63.100 -0.394 0.000 0.777 247 P CB 0.092 31.430 31.700 -0.603 0.000 0.794 248 F N -1.904 117.871 119.950 -0.293 0.000 2.714 248 F HA 0.186 4.713 4.527 -0.000 0.000 0.294 248 F C 1.081 176.626 175.800 -0.424 0.000 1.120 248 F CA -0.292 57.531 58.000 -0.295 0.000 1.398 248 F CB -0.202 38.608 39.000 -0.317 0.000 1.120 248 F HN -0.195 nan 8.300 nan 0.000 0.589 249 L N 1.180 122.185 121.223 -0.363 0.000 2.260 249 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 249 L C 0.656 177.373 176.870 -0.256 0.000 1.057 249 L CA -0.208 54.361 54.840 -0.452 0.000 0.811 249 L CB 0.967 42.699 42.059 -0.544 0.000 1.184 249 L HN 0.069 nan 8.230 nan 0.000 0.429 250 V N 0.378 120.169 119.914 -0.204 0.000 3.477 250 V HA 0.432 4.552 4.120 -0.000 0.000 0.297 250 V C 0.479 176.584 176.094 0.017 0.000 1.433 250 V CA -0.232 61.994 62.300 -0.123 0.000 1.052 250 V CB -0.599 31.107 31.823 -0.196 0.000 0.895 250 V HN 0.739 nan 8.190 nan 0.000 0.438 251 E N 1.165 121.343 120.200 -0.036 0.000 2.227 251 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 251 E C 0.787 177.381 176.600 -0.011 0.000 0.990 251 E CA 0.280 56.704 56.400 0.040 0.000 0.856 251 E CB 1.886 31.587 29.700 0.001 0.000 1.159 251 E HN 0.355 nan 8.360 nan 0.000 0.401 252 S N -0.274 115.431 115.700 0.008 0.000 2.446 252 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 252 S C 1.024 175.616 174.600 -0.013 0.000 1.016 252 S CA -0.280 57.911 58.200 -0.015 0.000 0.943 252 S CB 0.164 63.355 63.200 -0.016 0.000 0.786 252 S HN 0.496 nan 8.310 nan 0.000 0.508 253 C N 3.858 123.158 119.300 0.000 0.000 2.227 253 C HA 0.439 4.899 4.460 -0.000 0.000 0.333 253 C C 1.681 176.673 174.990 0.003 0.000 1.145 253 C CA -0.815 58.209 59.018 0.011 0.000 1.643 253 C CB -0.869 26.886 27.740 0.024 0.000 2.185 253 C HN 0.475 nan 8.230 nan 0.000 0.497 254 K N 2.359 122.764 120.400 0.008 0.000 2.097 254 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 254 K C 1.944 178.586 176.600 0.069 0.000 1.050 254 K CA 1.802 58.080 56.287 -0.015 0.000 0.938 254 K CB 0.073 32.611 32.500 0.063 0.000 0.718 254 K HN 0.908 nan 8.250 nan 0.000 0.442 255 E N 0.767 121.060 120.200 0.154 0.000 2.268 255 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 255 E C 1.757 178.450 176.600 0.154 0.000 0.995 255 E CA 0.945 57.483 56.400 0.229 0.000 0.836 255 E CB -0.054 29.744 29.700 0.165 0.000 0.763 255 E HN 0.181 nan 8.360 nan 0.000 0.491 256 A N 0.589 123.457 122.820 0.080 0.000 2.014 256 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 256 A C 1.892 179.480 177.584 0.007 0.000 1.163 256 A CA 0.796 52.858 52.037 0.042 0.000 0.652 256 A CB -0.730 18.286 19.000 0.026 0.000 0.808 256 A HN 0.480 nan 8.150 nan 0.000 0.449 257 F N -0.860 118.967 119.950 -0.204 0.000 2.113 257 F HA -0.118 4.409 4.527 0.000 0.000 0.297 257 F C 1.949 177.560 175.800 -0.315 0.000 1.103 257 F CA 1.614 59.398 58.000 -0.360 0.000 1.248 257 F CB -0.324 38.301 39.000 -0.625 0.000 0.999 257 F HN 0.388 nan 8.300 nan 0.000 0.475 258 W N 0.898 122.268 121.300 0.116 0.000 2.381 258 W HA -0.164 4.496 4.660 -0.000 0.000 0.301 258 W C 2.319 178.808 176.519 -0.051 0.000 1.205 258 W CA 0.689 58.053 57.345 0.032 0.000 1.285 258 W CB -0.530 28.985 29.460 0.091 0.000 1.133 258 W HN -0.062 nan 8.180 nan 0.000 0.521 259 D N 0.027 120.534 120.400 0.180 0.000 2.123 259 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 259 D C 1.985 178.283 176.300 -0.003 0.000 0.992 259 D CA 1.405 55.451 54.000 0.077 0.000 0.833 259 D CB -0.432 40.403 40.800 0.059 0.000 0.954 259 D HN 0.162 nan 8.370 nan 0.000 0.455 260 R N 0.025 120.475 120.500 -0.084 0.000 2.092 260 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 260 R C 2.388 178.591 176.300 -0.162 0.000 1.119 260 R CA 0.945 56.962 56.100 -0.139 0.000 0.970 260 R CB -0.340 29.832 30.300 -0.214 0.000 0.864 260 R HN 0.128 nan 8.270 nan 0.000 0.440 261 C N 0.314 119.486 119.300 -0.214 0.000 2.413 261 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 261 C C 2.462 177.448 174.990 -0.007 0.000 1.236 261 C CA 0.735 59.679 59.018 -0.124 0.000 1.735 261 C CB -0.856 26.879 27.740 -0.008 0.000 2.031 261 C HN 0.514 nan 8.230 nan 0.000 0.474 262 L N 0.236 121.478 121.223 0.033 0.000 2.093 262 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 262 L C 2.737 179.613 176.870 0.010 0.000 1.085 262 L CA 1.672 56.535 54.840 0.037 0.000 0.755 262 L CB -0.758 41.333 42.059 0.053 0.000 0.904 262 L HN 0.377 nan 8.230 nan 0.000 0.435 263 S N -0.254 115.443 115.700 -0.006 0.000 2.368 263 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 263 S C 1.979 176.565 174.600 -0.023 0.000 1.030 263 S CA 1.253 59.445 58.200 -0.014 0.000 0.999 263 S CB -0.120 63.068 63.200 -0.019 0.000 0.844 263 S HN 0.173 nan 8.310 nan 0.000 0.459 264 V N 1.969 121.862 119.914 -0.036 0.000 2.343 264 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 264 V C 2.310 178.382 176.094 -0.038 0.000 1.051 264 V CA 1.907 64.183 62.300 -0.041 0.000 1.036 264 V CB -0.644 31.149 31.823 -0.051 0.000 0.654 264 V HN 0.510 nan 8.190 nan 0.000 0.451 265 I N 0.619 121.175 120.570 -0.023 0.000 2.226 265 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 265 I C 2.435 178.543 176.117 -0.016 0.000 1.100 265 I CA 1.916 63.205 61.300 -0.018 0.000 1.374 265 I CB -0.501 37.507 38.000 0.013 0.000 1.057 265 I HN 0.383 nan 8.210 nan 0.000 0.413 266 N N 1.030 119.724 118.700 -0.009 0.000 2.166 266 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 266 N C 1.690 177.190 175.510 -0.017 0.000 1.019 266 N CA 1.283 54.328 53.050 -0.008 0.000 0.856 266 N CB -0.105 38.381 38.487 -0.003 0.000 0.993 266 N HN 0.197 nan 8.380 nan 0.000 0.426 267 L N -0.573 120.635 121.223 -0.025 0.000 2.179 267 L HA 0.178 4.518 4.340 -0.000 0.000 0.208 267 L C 1.434 178.278 176.870 -0.044 0.000 1.096 267 L CA 1.253 56.074 54.840 -0.031 0.000 0.779 267 L CB -0.065 41.974 42.059 -0.033 0.000 0.922 267 L HN 0.189 nan 8.230 nan 0.000 0.443 268 M N -1.965 117.600 119.600 -0.058 0.000 2.292 268 M HA 0.186 4.666 4.480 -0.000 0.000 0.286 268 M C 2.168 178.410 176.300 -0.097 0.000 1.002 268 M CA 0.771 56.019 55.300 -0.087 0.000 1.029 268 M CB -0.477 32.051 32.600 -0.120 0.000 1.537 268 M HN 0.357 nan 8.290 nan 0.000 0.543 269 S N -0.014 115.644 115.700 -0.070 0.000 2.387 269 S HA -0.155 4.315 4.470 -0.000 0.000 0.230 269 S C 2.122 176.706 174.600 -0.028 0.000 1.035 269 S CA 2.075 60.239 58.200 -0.061 0.000 1.014 269 S CB -0.604 62.593 63.200 -0.004 0.000 0.836 269 S HN 0.426 nan 8.310 nan 0.000 0.466 270 S N 1.522 117.211 115.700 -0.017 0.000 2.368 270 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 270 S C 1.923 176.528 174.600 0.008 0.000 1.029 270 S CA 1.203 59.404 58.200 0.000 0.000 0.988 270 S CB -0.331 62.859 63.200 -0.018 0.000 0.838 270 S HN 0.628 nan 8.310 nan 0.000 0.462 271 K N 0.203 120.595 120.400 -0.013 0.000 2.155 271 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 271 K C 2.148 178.789 176.600 0.068 0.000 1.052 271 K CA 1.090 57.404 56.287 0.045 0.000 0.948 271 K CB -0.176 32.344 32.500 0.033 0.000 0.728 271 K HN 0.409 nan 8.250 nan 0.000 0.448 272 M N 0.287 119.850 119.600 -0.061 0.000 2.159 272 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 272 M C 2.110 178.561 176.300 0.251 0.000 1.063 272 M CA 1.256 56.504 55.300 -0.086 0.000 1.110 272 M CB -0.188 32.129 32.600 -0.472 0.000 1.374 272 M HN 0.104 nan 8.290 nan 0.000 0.411 273 L N 0.157 121.519 121.223 0.231 0.000 2.068 273 L HA -0.131 4.209 4.340 -0.000 0.000 0.204 273 L C 2.423 179.433 176.870 0.233 0.000 1.076 273 L CA 1.827 56.846 54.840 0.298 0.000 0.753 273 L CB -0.820 41.371 42.059 0.220 0.000 0.910 273 L HN 0.297 nan 8.230 nan 0.000 0.439 274 Q N -0.478 119.434 119.800 0.187 0.000 2.112 274 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 274 Q C 2.372 178.588 176.000 0.361 0.000 0.987 274 Q CA 2.437 58.354 55.803 0.191 0.000 0.858 274 Q CB -0.327 28.441 28.738 0.050 0.000 0.905 274 Q HN 0.653 nan 8.270 nan 0.000 0.420 275 I N 0.552 121.386 120.570 0.441 0.000 2.493 275 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 275 I C 1.572 177.858 176.117 0.281 0.000 1.160 275 I CA 0.776 62.310 61.300 0.390 0.000 1.445 275 I CB -0.057 38.065 38.000 0.202 0.000 1.086 275 I HN 0.288 nan 8.210 nan 0.000 0.433 276 N N 0.981 119.832 118.700 0.253 0.000 2.173 276 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 276 N C 1.827 177.388 175.510 0.086 0.000 1.025 276 N CA 1.474 54.605 53.050 0.134 0.000 0.852 276 N CB -0.107 38.469 38.487 0.149 0.000 0.998 276 N HN 0.375 nan 8.380 nan 0.000 0.427 277 A N 0.087 122.977 122.820 0.117 0.000 2.067 277 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 277 A C 0.518 178.144 177.584 0.071 0.000 1.156 277 A CA 0.731 52.814 52.037 0.076 0.000 0.683 277 A CB 0.112 19.158 19.000 0.078 0.000 0.808 277 A HN 0.102 nan 8.150 nan 0.000 0.455 278 D N -1.312 119.163 120.400 0.125 0.000 2.461 278 D HA 0.385 5.025 4.640 -0.000 0.000 0.240 278 D C -2.203 174.186 176.300 0.149 0.000 1.094 278 D CA -2.174 51.906 54.000 0.134 0.000 0.868 278 D CB 1.538 42.452 40.800 0.191 0.000 1.062 278 D HN -0.035 nan 8.370 nan 0.000 0.530 279 P HA -0.095 nan 4.420 nan 0.000 0.221 279 P C 1.050 178.389 177.300 0.065 0.000 1.150 279 P CA 0.827 63.922 63.100 -0.010 0.000 0.800 279 P CB 0.256 31.853 31.700 -0.172 0.000 0.787 280 H N -2.275 116.903 119.070 0.181 0.000 2.462 280 H HA -0.093 4.463 4.556 0.000 0.000 0.292 280 H C 1.821 177.280 175.328 0.219 0.000 1.049 280 H CA 0.974 57.123 56.048 0.169 0.000 1.334 280 H CB -0.848 28.990 29.762 0.127 0.000 1.404 280 H HN 0.182 nan 8.280 nan 0.000 0.544 281 Y N 0.759 121.185 120.300 0.211 0.000 2.184 281 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 281 Y C 2.408 178.408 175.900 0.167 0.000 1.129 281 Y CA 0.679 58.871 58.100 0.152 0.000 1.144 281 Y CB -0.920 37.612 38.460 0.121 0.000 0.995 281 Y HN 0.019 nan 8.280 nan 0.000 0.513 282 F N 0.770 120.706 119.950 -0.024 0.000 2.091 282 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 282 F C 2.192 177.996 175.800 0.006 0.000 1.103 282 F CA 2.556 60.502 58.000 -0.089 0.000 1.228 282 F CB -0.807 38.173 39.000 -0.032 0.000 0.984 282 F HN 0.001 nan 8.300 nan 0.000 0.477 283 T N 0.080 114.669 114.554 0.059 0.000 2.777 283 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 283 T C 1.920 176.640 174.700 0.034 0.000 1.040 283 T CA 1.513 63.647 62.100 0.056 0.000 1.141 283 T CB -0.414 68.575 68.868 0.202 0.000 0.868 283 T HN 0.452 nan 8.240 nan 0.000 0.444 284 Q N 0.597 120.423 119.800 0.044 0.000 2.084 284 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 284 Q C 2.348 178.316 176.000 -0.054 0.000 0.978 284 Q CA 1.388 57.208 55.803 0.027 0.000 0.844 284 Q CB -0.198 28.607 28.738 0.111 0.000 0.898 284 Q HN 0.383 nan 8.270 nan 0.000 0.426 285 V N 0.790 120.607 119.914 -0.162 0.000 2.343 285 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 285 V C 2.036 178.071 176.094 -0.098 0.000 1.051 285 V CA 1.938 64.144 62.300 -0.156 0.000 1.036 285 V CB -0.818 30.809 31.823 -0.326 0.000 0.654 285 V HN 0.441 nan 8.190 nan 0.000 0.451 286 F N 0.678 120.386 119.950 -0.404 0.000 2.134 286 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 286 F C 2.704 178.354 175.800 -0.250 0.000 1.097 286 F CA 1.807 59.565 58.000 -0.403 0.000 1.264 286 F CB -0.209 38.426 39.000 -0.609 0.000 1.001 286 F HN 0.088 nan 8.300 nan 0.000 0.479 287 S N 0.180 115.692 115.700 -0.313 0.000 2.370 287 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 287 S C 1.691 176.128 174.600 -0.272 0.000 1.033 287 S CA 1.818 59.824 58.200 -0.325 0.000 1.011 287 S CB -0.563 62.559 63.200 -0.130 0.000 0.852 287 S HN 0.489 nan 8.310 nan 0.000 0.457 288 D N 0.942 121.239 120.400 -0.172 0.000 2.117 288 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 288 D C 1.884 178.020 176.300 -0.273 0.000 0.987 288 D CA 0.697 54.630 54.000 -0.112 0.000 0.829 288 D CB -0.550 40.279 40.800 0.048 0.000 0.961 288 D HN 0.316 nan 8.370 nan 0.000 0.460 289 L N 1.362 122.296 121.223 -0.482 0.000 2.046 289 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 289 L C 1.894 178.444 176.870 -0.534 0.000 1.077 289 L CA 1.789 56.113 54.840 -0.860 0.000 0.747 289 L CB -0.405 41.135 42.059 -0.864 0.000 0.896 289 L HN -0.141 nan 8.230 nan 0.000 0.432 290 K N -0.577 119.525 120.400 -0.496 0.000 2.057 290 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 290 K C 1.615 178.056 176.600 -0.265 0.000 1.049 290 K CA 1.436 57.482 56.287 -0.402 0.000 0.931 290 K CB -0.196 32.004 32.500 -0.500 0.000 0.714 290 K HN 0.345 nan 8.250 nan 0.000 0.440 291 N N 0.992 119.551 118.700 -0.234 0.000 2.521 291 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 291 N C 0.813 176.260 175.510 -0.105 0.000 1.146 291 N CA 0.576 53.540 53.050 -0.144 0.000 0.893 291 N CB 0.274 38.694 38.487 -0.112 0.000 0.975 291 N HN 0.216 nan 8.380 nan 0.000 0.451 292 E N -0.040 120.075 120.200 -0.142 0.000 2.347 292 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 292 E C 1.712 178.290 176.600 -0.038 0.000 1.008 292 E CA 0.418 56.780 56.400 -0.064 0.000 0.852 292 E CB 0.060 29.706 29.700 -0.090 0.000 0.783 292 E HN 0.402 nan 8.360 nan 0.000 0.505 293 S N -0.560 115.096 115.700 -0.073 0.000 2.439 293 S HA 0.198 4.668 4.470 -0.000 0.000 0.224 293 S C 1.011 175.586 174.600 -0.041 0.000 1.029 293 S CA 0.523 58.692 58.200 -0.052 0.000 0.946 293 S CB 0.632 63.791 63.200 -0.068 0.000 0.797 293 S HN 0.200 nan 8.310 nan 0.000 0.504 294 G N 0.000 108.771 108.800 -0.048 0.000 5.446 294 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 294 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 294 G CA 0.000 nan 45.100 nan 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925