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 1fl0_1_A DATA FIRST_RESID 150 DATA SEQUENCE IDVSRLDLRI GCIITARKHP DADSLYVEEV DVGEIAPRTV VSGLVNHVPL DATA SEQUENCE EQMQNRMVIL LCNLKPAKMR GVLSQAMVMC ASSPEKIEIL APPNGSVPGD DATA SEQUENCE RITFDAFPGE PDKELNPKKK IWEQIQPDLH TNDECVATYK GVPFEVKGKG DATA SEQUENCE VCRAQTMSNS GIKL 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 150 I HA 0.000 nan 4.170 nan 0.000 0.288 150 I C 0.000 176.109 176.117 -0.013 0.000 1.063 150 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 150 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 151 D N 4.429 124.793 120.400 -0.060 0.000 2.654 151 D HA 0.297 5.039 4.640 0.170 0.000 0.255 151 D C 0.631 176.660 176.300 -0.451 0.000 1.101 151 D CA -0.715 53.166 54.000 -0.198 0.000 1.116 151 D CB 1.509 42.237 40.800 -0.120 0.000 1.348 151 D HN 0.069 nan 8.370 nan 0.000 0.609 152 V N 0.481 119.750 119.914 -1.076 0.000 2.828 152 V HA -0.209 4.012 4.120 0.170 0.000 0.260 152 V C 1.842 177.646 176.094 -0.484 0.000 1.101 152 V CA 2.719 64.384 62.300 -1.059 0.000 1.123 152 V CB -1.110 29.584 31.823 -1.881 0.000 0.704 152 V HN 0.696 nan 8.190 nan 0.000 0.493 153 S N -0.024 115.508 115.700 -0.280 0.000 2.469 153 S HA -0.161 4.411 4.470 0.170 0.000 0.238 153 S C 1.902 176.462 174.600 -0.067 0.000 0.998 153 S CA 0.707 58.861 58.200 -0.077 0.000 0.957 153 S CB -0.483 62.730 63.200 0.022 0.000 0.764 153 S HN 0.616 nan 8.310 nan 0.000 0.514 154 R N 0.973 121.415 120.500 -0.096 0.000 2.148 154 R HA 0.266 4.708 4.340 0.170 0.000 0.223 154 R C 0.703 176.982 176.300 -0.036 0.000 1.088 154 R CA 0.244 56.316 56.100 -0.047 0.000 0.985 154 R CB -0.896 29.383 30.300 -0.035 0.000 0.880 154 R HN 0.482 nan 8.270 nan 0.000 0.451 155 L N 1.626 122.805 121.223 -0.074 0.000 2.371 155 L HA 0.174 4.616 4.340 0.170 0.000 0.272 155 L C 0.300 177.145 176.870 -0.043 0.000 1.124 155 L CA -0.448 54.360 54.840 -0.053 0.000 0.816 155 L CB 0.660 42.667 42.059 -0.086 0.000 1.129 155 L HN -0.172 nan 8.230 nan 0.000 0.448 156 D N 3.997 124.380 120.400 -0.029 0.000 2.485 156 D HA 0.340 5.082 4.640 0.170 0.000 0.221 156 D C -0.763 175.519 176.300 -0.030 0.000 1.112 156 D CA -0.234 53.751 54.000 -0.025 0.000 0.911 156 D CB 0.524 41.315 40.800 -0.016 0.000 1.019 156 D HN 0.285 nan 8.370 nan 0.000 0.516 157 L N 4.081 125.279 121.223 -0.041 0.000 2.282 157 L HA 0.539 4.981 4.340 0.170 0.000 0.288 157 L C 0.639 177.488 176.870 -0.035 0.000 1.033 157 L CA -0.572 54.244 54.840 -0.041 0.000 0.807 157 L CB 1.204 43.210 42.059 -0.089 0.000 1.209 157 L HN 0.077 nan 8.230 nan 0.000 0.423 158 R N 3.331 123.822 120.500 -0.015 0.000 2.771 158 R HA 0.584 5.026 4.340 0.170 0.000 0.274 158 R C -1.138 175.163 176.300 0.002 0.000 0.987 158 R CA -1.123 54.970 56.100 -0.013 0.000 0.908 158 R CB 2.404 32.696 30.300 -0.013 0.000 1.213 158 R HN 0.323 nan 8.270 nan 0.000 0.468 159 I N 1.351 121.921 120.570 -0.000 0.000 2.575 159 I HA 0.348 4.620 4.170 0.170 0.000 0.285 159 I C 0.887 177.005 176.117 0.002 0.000 1.085 159 I CA 0.321 61.626 61.300 0.007 0.000 1.403 159 I CB 0.968 38.969 38.000 0.003 0.000 1.409 159 I HN 0.817 nan 8.210 nan 0.000 0.557 160 G N 4.352 113.154 108.800 0.004 0.000 2.642 160 G HA2 0.522 4.583 3.960 0.170 0.000 0.293 160 G HA3 0.522 4.583 3.960 0.170 0.000 0.293 160 G C -1.796 173.103 174.900 -0.003 0.000 1.341 160 G CA -0.372 44.727 45.100 -0.001 0.000 0.916 160 G HN 0.684 nan 8.290 nan 0.000 0.474 161 C N 1.571 120.866 119.300 -0.007 0.000 2.340 161 C HA 0.654 5.216 4.460 0.170 0.000 0.323 161 C C 0.175 175.156 174.990 -0.016 0.000 1.260 161 C CA -0.854 58.158 59.018 -0.011 0.000 1.464 161 C CB -0.723 27.010 27.740 -0.011 0.000 2.156 161 C HN 0.576 nan 8.230 nan 0.000 0.476 162 I N 8.148 128.706 120.570 -0.020 0.000 2.406 162 I HA 0.086 4.357 4.170 0.170 0.000 0.293 162 I C 1.127 177.224 176.117 -0.033 0.000 1.101 162 I CA 0.315 61.597 61.300 -0.029 0.000 1.334 162 I CB 0.684 38.660 38.000 -0.041 0.000 1.421 162 I HN 0.714 nan 8.210 nan 0.000 0.513 163 I N 4.112 124.664 120.570 -0.030 0.000 2.162 163 I HA -0.096 4.176 4.170 0.170 0.000 0.238 163 I C 1.171 177.267 176.117 -0.036 0.000 1.076 163 I CA 1.083 62.366 61.300 -0.029 0.000 1.353 163 I CB -0.228 37.758 38.000 -0.024 0.000 1.063 163 I HN 0.627 nan 8.210 nan 0.000 0.408 164 T N -1.046 113.484 114.554 -0.041 0.000 2.900 164 T HA 0.818 5.270 4.350 0.170 0.000 0.295 164 T C -0.801 173.860 174.700 -0.066 0.000 1.044 164 T CA -0.758 61.313 62.100 -0.049 0.000 0.995 164 T CB 2.544 71.390 68.868 -0.037 0.000 1.072 164 T HN 0.207 nan 8.240 nan 0.000 0.473 165 A N 2.575 125.341 122.820 -0.090 0.000 2.488 165 A HA 0.937 5.359 4.320 0.170 0.000 0.298 165 A C -0.437 177.076 177.584 -0.118 0.000 1.044 165 A CA -1.217 50.739 52.037 -0.135 0.000 0.693 165 A CB 1.473 20.322 19.000 -0.252 0.000 1.272 165 A HN 1.292 nan 8.150 nan 0.000 0.402 166 R N 1.105 121.574 120.500 -0.052 0.000 2.734 166 R HA 0.587 5.028 4.340 0.170 0.000 0.271 166 R C -1.176 175.240 176.300 0.193 0.000 1.021 166 R CA -1.114 55.006 56.100 0.033 0.000 0.893 166 R CB 0.885 31.199 30.300 0.024 0.000 1.244 166 R HN 0.337 nan 8.270 nan 0.000 0.464 167 K N 1.641 122.178 120.400 0.230 0.000 2.436 167 K HA 0.014 4.436 4.320 0.170 0.000 0.275 167 K C -0.371 176.352 176.600 0.205 0.000 0.999 167 K CA 0.091 56.534 56.287 0.259 0.000 0.980 167 K CB 0.316 32.913 32.500 0.160 0.000 0.919 167 K HN 0.663 nan 8.250 nan 0.000 0.484 168 H N 3.749 122.871 119.070 0.086 0.000 3.046 168 H HA 0.006 4.661 4.556 0.165 0.000 0.303 168 H C -1.502 173.845 175.328 0.031 0.000 1.002 168 H CA -1.251 54.827 56.048 0.051 0.000 1.460 168 H CB 0.954 30.734 29.762 0.030 0.000 1.493 168 H HN 0.318 nan 8.280 nan 0.000 0.559 169 P HA -0.152 nan 4.420 nan 0.000 0.218 169 P C 0.223 177.634 177.300 0.186 0.000 1.146 169 P CA 1.487 64.704 63.100 0.196 0.000 0.813 169 P CB 0.289 32.060 31.700 0.120 0.000 0.778 170 D N -2.001 118.566 120.400 0.279 0.000 2.650 170 D HA 0.409 5.151 4.640 0.170 0.000 0.265 170 D C -0.637 175.509 176.300 -0.258 0.000 1.339 170 D CA -0.358 53.646 54.000 0.007 0.000 0.816 170 D CB -0.023 40.809 40.800 0.053 0.000 1.091 170 D HN -0.093 nan 8.370 nan 0.000 0.483 171 A N 0.583 123.213 122.820 -0.316 0.000 2.770 171 A HA 0.198 4.620 4.320 0.170 0.000 0.295 171 A C 0.235 177.731 177.584 -0.147 0.000 1.256 171 A CA -0.562 51.271 52.037 -0.339 0.000 0.870 171 A CB 0.125 18.732 19.000 -0.655 0.000 1.451 171 A HN -0.014 nan 8.150 nan 0.000 0.505 172 D N 1.184 121.536 120.400 -0.081 0.000 2.389 172 D HA -0.126 4.616 4.640 0.170 0.000 0.221 172 D C 1.814 178.061 176.300 -0.089 0.000 0.974 172 D CA 2.044 56.014 54.000 -0.049 0.000 0.923 172 D CB 0.332 41.110 40.800 -0.036 0.000 0.892 172 D HN 0.553 nan 8.370 nan 0.000 0.518 173 S N -1.367 114.268 115.700 -0.108 0.000 2.575 173 S HA 0.182 4.754 4.470 0.170 0.000 0.215 173 S C 0.551 175.052 174.600 -0.164 0.000 0.966 173 S CA -0.417 57.703 58.200 -0.132 0.000 0.911 173 S CB 0.057 63.198 63.200 -0.099 0.000 0.780 173 S HN 0.121 nan 8.310 nan 0.000 0.514 174 L N 0.427 121.571 121.223 -0.131 0.000 2.333 174 L HA 0.632 5.074 4.340 0.170 0.000 0.263 174 L C -1.119 175.734 176.870 -0.029 0.000 1.014 174 L CA -1.302 53.488 54.840 -0.084 0.000 0.820 174 L CB 1.252 43.339 42.059 0.046 0.000 1.352 174 L HN 0.042 nan 8.230 nan 0.000 0.421 175 Y N 0.118 120.469 120.300 0.086 0.000 2.496 175 Y HA 0.613 5.166 4.550 0.006 0.000 0.331 175 Y C -0.082 175.847 175.900 0.048 0.000 1.140 175 Y CA -1.073 57.065 58.100 0.063 0.000 1.166 175 Y CB 2.082 40.565 38.460 0.038 0.000 1.249 175 Y HN 0.054 nan 8.280 nan 0.000 0.479 176 V N 2.661 122.689 119.914 0.189 0.000 2.487 176 V HA 0.457 4.679 4.120 0.170 0.000 0.298 176 V C -0.898 175.209 176.094 0.021 0.000 1.028 176 V CA -0.878 61.444 62.300 0.038 0.000 0.860 176 V CB 1.557 33.323 31.823 -0.096 0.000 0.991 176 V HN 0.702 nan 8.190 nan 0.000 0.427 177 E N 2.749 122.953 120.200 0.007 0.000 2.244 177 E HA 0.614 5.066 4.350 0.170 0.000 0.266 177 E C -1.043 175.544 176.600 -0.023 0.000 0.914 177 E CA -0.720 55.669 56.400 -0.018 0.000 0.794 177 E CB 2.224 31.915 29.700 -0.015 0.000 1.210 177 E HN 0.664 nan 8.360 nan 0.000 0.414 178 E N 1.086 121.269 120.200 -0.029 0.000 2.145 178 E HA 0.438 4.890 4.350 0.170 0.000 0.270 178 E C -1.114 175.472 176.600 -0.023 0.000 0.906 178 E CA -0.672 55.712 56.400 -0.025 0.000 0.761 178 E CB 1.794 31.478 29.700 -0.027 0.000 1.116 178 E HN 0.091 nan 8.360 nan 0.000 0.408 179 V N 2.347 122.250 119.914 -0.018 0.000 2.487 179 V HA 0.145 4.367 4.120 0.170 0.000 0.298 179 V C -0.351 175.734 176.094 -0.014 0.000 1.028 179 V CA -0.984 61.306 62.300 -0.016 0.000 0.860 179 V CB 1.847 33.663 31.823 -0.012 0.000 0.991 179 V HN 0.636 nan 8.190 nan 0.000 0.427 180 D N 3.378 123.770 120.400 -0.013 0.000 2.336 180 D HA 0.165 4.906 4.640 0.170 0.000 0.249 180 D C 0.068 176.362 176.300 -0.010 0.000 1.213 180 D CA 0.234 54.227 54.000 -0.012 0.000 0.870 180 D CB 1.816 42.609 40.800 -0.012 0.000 1.076 180 D HN 0.320 nan 8.370 nan 0.000 0.483 181 V N 3.834 123.742 119.914 -0.010 0.000 3.085 181 V HA 0.369 4.591 4.120 0.170 0.000 0.345 181 V C 1.219 177.307 176.094 -0.009 0.000 1.397 181 V CA 0.646 62.940 62.300 -0.009 0.000 1.165 181 V CB -0.337 31.481 31.823 -0.009 0.000 1.153 181 V HN 0.899 nan 8.190 nan 0.000 0.495 182 G N 0.689 109.484 108.800 -0.009 0.000 2.157 182 G HA2 -0.221 3.841 3.960 0.170 0.000 0.248 182 G HA3 -0.221 3.841 3.960 0.170 0.000 0.248 182 G C 0.045 174.940 174.900 -0.009 0.000 0.979 182 G CA 0.512 45.607 45.100 -0.009 0.000 0.650 182 G HN 0.592 nan 8.290 nan 0.000 0.529 183 E N -0.978 119.217 120.200 -0.009 0.000 2.254 183 E HA 0.631 5.083 4.350 0.170 0.000 0.258 183 E C 1.542 178.137 176.600 -0.008 0.000 1.033 183 E CA -0.810 55.586 56.400 -0.008 0.000 0.893 183 E CB 0.995 30.690 29.700 -0.008 0.000 1.204 183 E HN 0.071 nan 8.360 nan 0.000 0.425 184 I N 0.555 121.121 120.570 -0.007 0.000 2.208 184 I HA -0.201 4.071 4.170 0.170 0.000 0.245 184 I C 1.031 177.144 176.117 -0.008 0.000 1.097 184 I CA 0.978 62.274 61.300 -0.007 0.000 1.363 184 I CB -0.122 37.874 38.000 -0.006 0.000 1.051 184 I HN 0.344 nan 8.210 nan 0.000 0.413 185 A N 0.153 122.968 122.820 -0.008 0.000 2.356 185 A HA 0.665 5.087 4.320 0.170 0.000 0.323 185 A C -2.452 175.126 177.584 -0.011 0.000 1.119 185 A CA -1.387 50.645 52.037 -0.009 0.000 0.790 185 A CB 0.471 19.465 19.000 -0.009 0.000 1.273 185 A HN -0.103 nan 8.150 nan 0.000 0.452 186 P HA 0.342 nan 4.420 nan 0.000 0.272 186 P C -0.629 176.662 177.300 -0.014 0.000 1.230 186 P CA -0.200 62.892 63.100 -0.013 0.000 0.788 186 P CB 0.478 32.168 31.700 -0.015 0.000 0.949 187 R N 0.475 120.966 120.500 -0.014 0.000 2.474 187 R HA 0.429 4.871 4.340 0.170 0.000 0.295 187 R C -0.263 176.027 176.300 -0.017 0.000 0.980 187 R CA -0.480 55.611 56.100 -0.015 0.000 0.934 187 R CB 0.992 31.284 30.300 -0.014 0.000 1.101 187 R HN 0.411 nan 8.270 nan 0.000 0.469 188 T N 2.281 116.823 114.554 -0.019 0.000 2.817 188 T HA 0.305 4.757 4.350 0.170 0.000 0.293 188 T C -0.223 174.466 174.700 -0.017 0.000 0.964 188 T CA -0.313 61.773 62.100 -0.023 0.000 1.085 188 T CB 1.043 69.893 68.868 -0.030 0.000 0.921 188 T HN 0.151 nan 8.240 nan 0.000 0.502 189 V N 3.741 123.648 119.914 -0.012 0.000 2.638 189 V HA 0.448 4.670 4.120 0.170 0.000 0.306 189 V C -0.422 175.683 176.094 0.019 0.000 1.052 189 V CA -0.858 61.442 62.300 0.001 0.000 0.885 189 V CB 2.235 34.061 31.823 0.004 0.000 0.999 189 V HN 0.675 nan 8.190 nan 0.000 0.424 190 V N 3.421 123.354 119.914 0.032 0.000 2.384 190 V HA 0.607 4.829 4.120 0.170 0.000 0.287 190 V C -0.036 176.105 176.094 0.078 0.000 1.020 190 V CA -0.120 62.223 62.300 0.071 0.000 0.850 190 V CB 1.789 33.665 31.823 0.088 0.000 0.987 190 V HN 0.939 nan 8.190 nan 0.000 0.436 191 S N 2.832 118.601 115.700 0.116 0.000 2.532 191 S HA 0.557 5.128 4.470 0.170 0.000 0.299 191 S C 0.471 175.126 174.600 0.091 0.000 1.105 191 S CA -0.495 57.770 58.200 0.108 0.000 1.018 191 S CB 1.884 65.169 63.200 0.141 0.000 1.021 191 S HN 0.978 nan 8.310 nan 0.000 0.483 192 G N 1.804 110.637 108.800 0.054 0.000 3.343 192 G HA2 0.434 4.496 3.960 0.170 0.000 0.264 192 G HA3 0.434 4.496 3.960 0.170 0.000 0.264 192 G C 0.115 175.056 174.900 0.068 0.000 0.884 192 G CA -0.209 44.902 45.100 0.019 0.000 1.916 192 G HN 0.703 nan 8.290 nan 0.000 0.618 193 L N 1.446 122.694 121.223 0.041 0.000 2.906 193 L HA 0.108 4.550 4.340 0.170 0.000 0.255 193 L C 2.056 178.926 176.870 -0.000 0.000 1.166 193 L CA -0.159 54.781 54.840 0.166 0.000 0.977 193 L CB 0.712 42.945 42.059 0.291 0.000 1.313 193 L HN 0.239 nan 8.230 nan 0.000 0.549 194 V N 0.430 120.090 119.914 -0.423 0.000 2.380 194 V HA -0.264 3.957 4.120 0.170 0.000 0.251 194 V C 1.578 177.536 176.094 -0.226 0.000 1.063 194 V CA 1.698 63.674 62.300 -0.541 0.000 1.055 194 V CB -0.401 31.089 31.823 -0.555 0.000 0.657 194 V HN 0.596 nan 8.190 nan 0.000 0.455 195 N N -1.102 117.422 118.700 -0.293 0.000 2.313 195 N HA 0.043 4.884 4.740 0.170 0.000 0.207 195 N C 0.917 176.057 175.510 -0.616 0.000 1.141 195 N CA 0.342 53.141 53.050 -0.420 0.000 0.830 195 N CB 0.144 38.344 38.487 -0.479 0.000 1.008 195 N HN 0.638 nan 8.380 nan 0.000 0.481 196 H N -1.501 117.579 119.070 0.017 0.000 3.436 196 H HA 0.286 4.938 4.556 0.160 0.000 0.244 196 H C -0.181 175.185 175.328 0.063 0.000 1.009 196 H CA 0.235 56.304 56.048 0.035 0.000 1.129 196 H CB 1.725 31.505 29.762 0.031 0.000 1.473 196 H HN -0.148 nan 8.280 nan 0.000 0.510 197 V N 4.780 124.820 119.914 0.209 0.000 2.623 197 V HA 0.270 4.492 4.120 0.170 0.000 0.304 197 V C -2.326 173.893 176.094 0.209 0.000 1.054 197 V CA -1.654 60.757 62.300 0.185 0.000 0.882 197 V CB 2.964 34.902 31.823 0.192 0.000 1.002 197 V HN 0.031 nan 8.190 nan 0.000 0.424 198 P HA 0.125 nan 4.420 nan 0.000 0.271 198 P C 0.777 178.122 177.300 0.075 0.000 1.218 198 P CA -0.269 62.902 63.100 0.118 0.000 0.780 198 P CB 1.501 33.237 31.700 0.061 0.000 0.901 199 L N 2.696 123.964 121.223 0.076 0.000 2.081 199 L HA -0.210 4.232 4.340 0.170 0.000 0.212 199 L C 2.412 179.214 176.870 -0.113 0.000 1.080 199 L CA 2.003 56.773 54.840 -0.116 0.000 0.754 199 L CB -1.281 40.761 42.059 -0.028 0.000 0.893 199 L HN 0.563 nan 8.230 nan 0.000 0.433 200 E N -0.499 119.676 120.200 -0.041 0.000 2.118 200 E HA -0.303 4.149 4.350 0.170 0.000 0.195 200 E C 1.791 178.366 176.600 -0.043 0.000 0.992 200 E CA 1.807 58.186 56.400 -0.036 0.000 0.804 200 E CB -0.271 29.421 29.700 -0.012 0.000 0.741 200 E HN 0.748 nan 8.360 nan 0.000 0.458 201 Q N -0.973 118.807 119.800 -0.034 0.000 2.444 201 Q HA 0.071 4.513 4.340 0.170 0.000 0.206 201 Q C 1.697 177.667 176.000 -0.050 0.000 0.948 201 Q CA 0.229 56.016 55.803 -0.027 0.000 0.946 201 Q CB 0.240 28.978 28.738 -0.000 0.000 1.027 201 Q HN 0.323 nan 8.270 nan 0.000 0.513 202 M N -0.068 119.469 119.600 -0.105 0.000 2.501 202 M HA 0.040 4.622 4.480 0.170 0.000 0.261 202 M C 0.205 176.437 176.300 -0.113 0.000 1.129 202 M CA 0.696 55.910 55.300 -0.144 0.000 1.126 202 M CB 0.122 32.528 32.600 -0.324 0.000 1.359 202 M HN 0.066 nan 8.290 nan 0.000 0.471 203 Q N 1.674 121.416 119.800 -0.096 0.000 2.311 203 Q HA 0.041 4.483 4.340 0.170 0.000 0.272 203 Q C 0.233 176.204 176.000 -0.048 0.000 1.012 203 Q CA 0.162 55.923 55.803 -0.071 0.000 0.891 203 Q CB -0.178 28.524 28.738 -0.059 0.000 1.201 203 Q HN 0.360 nan 8.270 nan 0.000 0.391 204 N N 1.284 119.959 118.700 -0.041 0.000 2.727 204 N HA -0.246 4.596 4.740 0.170 0.000 0.249 204 N C -1.016 174.480 175.510 -0.025 0.000 1.048 204 N CA 0.745 53.778 53.050 -0.029 0.000 0.714 204 N CB -0.345 38.128 38.487 -0.024 0.000 0.959 204 N HN 0.582 nan 8.380 nan 0.000 0.544 205 R N 0.469 120.952 120.500 -0.028 0.000 2.407 205 R HA 0.348 4.790 4.340 0.170 0.000 0.303 205 R C 0.008 176.301 176.300 -0.013 0.000 0.981 205 R CA -0.697 55.391 56.100 -0.020 0.000 0.905 205 R CB 0.481 30.767 30.300 -0.023 0.000 1.099 205 R HN 0.108 nan 8.270 nan 0.000 0.459 206 M N 4.999 124.595 119.600 -0.006 0.000 2.185 206 M HA 0.206 4.788 4.480 0.170 0.000 0.357 206 M C -0.084 176.219 176.300 0.005 0.000 1.260 206 M CA -0.268 55.032 55.300 -0.001 0.000 1.124 206 M CB 0.799 33.400 32.600 0.001 0.000 1.600 206 M HN 0.536 nan 8.290 nan 0.000 0.467 207 V N 1.173 121.093 119.914 0.010 0.000 3.165 207 V HA 0.764 4.986 4.120 0.170 0.000 0.309 207 V C -0.971 175.142 176.094 0.032 0.000 1.267 207 V CA -1.125 61.187 62.300 0.020 0.000 1.067 207 V CB 2.396 34.229 31.823 0.016 0.000 1.082 207 V HN 0.631 nan 8.190 nan 0.000 0.451 208 I N 1.580 122.181 120.570 0.051 0.000 2.378 208 I HA 0.634 4.906 4.170 0.170 0.000 0.291 208 I C -0.495 175.658 176.117 0.060 0.000 0.992 208 I CA -0.194 61.150 61.300 0.072 0.000 1.154 208 I CB 1.576 39.664 38.000 0.146 0.000 1.315 208 I HN 0.492 nan 8.210 nan 0.000 0.448 209 L N 5.946 127.192 121.223 0.038 0.000 2.346 209 L HA 0.548 4.990 4.340 0.170 0.000 0.274 209 L C -0.807 176.069 176.870 0.010 0.000 1.007 209 L CA -1.007 53.845 54.840 0.020 0.000 0.818 209 L CB 1.895 43.957 42.059 0.004 0.000 1.284 209 L HN 0.369 nan 8.230 nan 0.000 0.424 210 L N 1.937 123.157 121.223 -0.004 0.000 2.281 210 L HA 0.275 4.717 4.340 0.170 0.000 0.285 210 L C 0.129 176.976 176.870 -0.038 0.000 1.074 210 L CA 0.377 55.203 54.840 -0.025 0.000 0.817 210 L CB 0.946 42.977 42.059 -0.048 0.000 1.168 210 L HN 0.767 nan 8.230 nan 0.000 0.434 211 C N 3.172 122.453 119.300 -0.031 0.000 3.038 211 C HA 0.257 4.819 4.460 0.170 0.000 0.279 211 C C 1.347 176.319 174.990 -0.029 0.000 1.276 211 C CA 0.032 59.032 59.018 -0.029 0.000 1.697 211 C CB -1.100 26.628 27.740 -0.020 0.000 2.032 211 C HN 0.932 nan 8.230 nan 0.000 0.636 212 N N 0.409 119.090 118.700 -0.031 0.000 2.275 212 N HA 0.181 5.023 4.740 0.170 0.000 0.236 212 N C -0.304 175.191 175.510 -0.025 0.000 1.154 212 N CA -0.017 53.022 53.050 -0.018 0.000 0.866 212 N CB -0.257 38.229 38.487 -0.002 0.000 1.093 212 N HN 0.387 nan 8.380 nan 0.000 0.515 213 L N 0.521 121.700 121.223 -0.072 0.000 2.418 213 L HA 0.245 4.687 4.340 0.170 0.000 0.265 213 L C 0.889 177.717 176.870 -0.070 0.000 1.143 213 L CA -0.672 54.091 54.840 -0.129 0.000 0.809 213 L CB 1.010 42.919 42.059 -0.250 0.000 1.124 213 L HN 0.073 nan 8.230 nan 0.000 0.456 214 K N 3.143 123.516 120.400 -0.045 0.000 2.383 214 K HA 0.189 4.611 4.320 0.170 0.000 0.286 214 K C -2.226 174.358 176.600 -0.027 0.000 1.051 214 K CA -1.358 54.925 56.287 -0.007 0.000 0.974 214 K CB 0.621 33.143 32.500 0.036 0.000 0.968 214 K HN 0.216 nan 8.250 nan 0.000 0.475 215 P HA -0.013 nan 4.420 nan 0.000 0.266 215 P C -1.520 175.774 177.300 -0.009 0.000 1.195 215 P CA 0.052 63.141 63.100 -0.019 0.000 0.768 215 P CB 1.038 32.732 31.700 -0.010 0.000 0.838 216 A N 2.349 125.163 122.820 -0.010 0.000 2.486 216 A HA 0.482 4.904 4.320 0.170 0.000 0.300 216 A C -0.687 176.903 177.584 0.010 0.000 1.048 216 A CA -0.826 51.212 52.037 0.002 0.000 0.696 216 A CB 1.270 20.269 19.000 -0.001 0.000 1.278 216 A HN 0.402 nan 8.150 nan 0.000 0.405 217 K N 1.132 121.543 120.400 0.019 0.000 2.202 217 K HA 0.526 4.947 4.320 0.170 0.000 0.264 217 K C -0.523 176.104 176.600 0.045 0.000 1.010 217 K CA 0.084 56.391 56.287 0.032 0.000 0.940 217 K CB 0.521 33.040 32.500 0.032 0.000 0.983 217 K HN 0.665 nan 8.250 nan 0.000 0.475 218 M N 2.944 122.592 119.600 0.080 0.000 3.269 218 M HA 0.209 4.791 4.480 0.170 0.000 0.340 218 M C -0.963 175.440 176.300 0.173 0.000 1.662 218 M CA -0.336 55.023 55.300 0.100 0.000 0.547 218 M CB 0.707 33.374 32.600 0.112 0.000 1.449 218 M HN 0.603 nan 8.290 nan 0.000 0.459 219 R N -0.006 120.557 120.500 0.104 0.000 3.049 219 R HA -0.053 4.388 4.340 0.170 0.000 0.271 219 R C 0.709 177.115 176.300 0.177 0.000 1.087 219 R CA 0.859 57.014 56.100 0.091 0.000 0.711 219 R CB -2.344 27.902 30.300 -0.089 0.000 1.373 219 R HN 1.055 nan 8.270 nan 0.000 0.385 220 G N -1.697 107.165 108.800 0.104 0.000 2.189 220 G HA2 -0.319 3.743 3.960 0.170 0.000 0.267 220 G HA3 -0.319 3.743 3.960 0.170 0.000 0.267 220 G C 0.064 175.001 174.900 0.062 0.000 0.975 220 G CA 0.188 45.335 45.100 0.078 0.000 0.644 220 G HN 0.509 nan 8.290 nan 0.000 0.537 221 V N 1.192 121.155 119.914 0.082 0.000 2.376 221 V HA 0.585 4.807 4.120 0.170 0.000 0.287 221 V C 0.236 176.343 176.094 0.021 0.000 1.015 221 V CA -0.888 61.417 62.300 0.009 0.000 0.834 221 V CB 1.591 33.348 31.823 -0.111 0.000 1.001 221 V HN 0.385 nan 8.190 nan 0.000 0.428 222 L N 4.745 125.970 121.223 0.003 0.000 2.369 222 L HA 0.384 4.826 4.340 0.170 0.000 0.279 222 L C 0.614 177.481 176.870 -0.005 0.000 1.108 222 L CA 1.007 55.849 54.840 0.004 0.000 0.852 222 L CB 1.207 43.266 42.059 -0.000 0.000 1.169 222 L HN 0.679 nan 8.230 nan 0.000 0.452 223 S N 3.618 119.318 115.700 -0.000 0.000 2.489 223 S HA 0.287 4.859 4.470 0.170 0.000 0.277 223 S C 0.575 175.165 174.600 -0.017 0.000 1.230 223 S CA -0.372 57.824 58.200 -0.007 0.000 1.053 223 S CB 0.669 63.869 63.200 -0.001 0.000 0.955 223 S HN 0.826 nan 8.310 nan 0.000 0.488 224 Q N 2.602 122.391 119.800 -0.019 0.000 2.247 224 Q HA 0.464 4.906 4.340 0.170 0.000 0.211 224 Q C 0.143 176.125 176.000 -0.029 0.000 0.861 224 Q CA -0.098 55.691 55.803 -0.022 0.000 0.949 224 Q CB 0.851 29.578 28.738 -0.017 0.000 1.115 224 Q HN 0.699 nan 8.270 nan 0.000 0.507 225 A N 0.725 123.526 122.820 -0.032 0.000 2.511 225 A HA 0.725 5.147 4.320 0.170 0.000 0.293 225 A C -1.948 175.613 177.584 -0.039 0.000 1.098 225 A CA -0.712 51.303 52.037 -0.037 0.000 0.643 225 A CB 1.312 20.298 19.000 -0.024 0.000 1.302 225 A HN 0.139 nan 8.150 nan 0.000 0.446 226 M N 1.249 120.824 119.600 -0.041 0.000 2.326 226 M HA 0.544 5.126 4.480 0.170 0.000 0.292 226 M C -1.677 174.617 176.300 -0.011 0.000 1.081 226 M CA -0.650 54.628 55.300 -0.035 0.000 0.919 226 M CB 1.746 34.302 32.600 -0.073 0.000 1.634 226 M HN 0.539 nan 8.290 nan 0.000 0.451 227 V N 5.966 125.883 119.914 0.005 0.000 2.521 227 V HA 0.158 4.380 4.120 0.170 0.000 0.286 227 V C 0.490 176.597 176.094 0.022 0.000 1.034 227 V CA -0.110 62.201 62.300 0.019 0.000 1.045 227 V CB 0.954 32.794 31.823 0.028 0.000 0.974 227 V HN 0.800 nan 8.190 nan 0.000 0.480 228 M N 4.689 124.313 119.600 0.041 0.000 2.162 228 M HA 0.301 4.883 4.480 0.170 0.000 0.356 228 M C -0.395 175.920 176.300 0.025 0.000 1.303 228 M CA 0.356 55.689 55.300 0.055 0.000 1.116 228 M CB 0.407 33.084 32.600 0.129 0.000 1.632 228 M HN 0.690 nan 8.290 nan 0.000 0.469 229 C N 1.862 121.164 119.300 0.004 0.000 2.994 229 C HA 0.856 5.418 4.460 0.170 0.000 0.304 229 C C 0.321 175.288 174.990 -0.038 0.000 1.273 229 C CA -1.273 57.731 59.018 -0.023 0.000 1.537 229 C CB 1.770 29.491 27.740 -0.032 0.000 2.001 229 C HN 0.922 nan 8.230 nan 0.000 0.471 230 A N 1.847 124.636 122.820 -0.052 0.000 2.327 230 A HA 0.837 5.259 4.320 0.170 0.000 0.283 230 A C 0.105 177.657 177.584 -0.054 0.000 1.127 230 A CA -0.003 52.004 52.037 -0.051 0.000 0.810 230 A CB 0.356 19.324 19.000 -0.054 0.000 1.066 230 A HN 1.458 nan 8.150 nan 0.000 0.492 231 S N 0.518 116.193 115.700 -0.042 0.000 2.596 231 S HA 0.878 5.450 4.470 0.170 0.000 0.270 231 S C -0.519 174.061 174.600 -0.034 0.000 1.155 231 S CA 0.074 58.239 58.200 -0.059 0.000 0.827 231 S CB 1.453 64.611 63.200 -0.070 0.000 1.130 231 S HN 2.163 nan 8.310 nan 0.000 0.467 232 S N -0.540 115.137 115.700 -0.039 0.000 2.656 232 S HA 0.693 5.265 4.470 0.170 0.000 0.273 232 S C -2.855 171.738 174.600 -0.011 0.000 1.168 232 S CA -1.169 57.022 58.200 -0.016 0.000 0.817 232 S CB 0.641 63.836 63.200 -0.008 0.000 1.146 232 S HN 0.415 nan 8.310 nan 0.000 0.475 233 P HA 0.124 nan 4.420 nan 0.000 0.226 233 P C 0.144 177.462 177.300 0.031 0.000 1.153 233 P CA 1.007 64.116 63.100 0.015 0.000 0.777 233 P CB 0.008 31.716 31.700 0.015 0.000 0.794 234 E N -1.258 118.959 120.200 0.028 0.000 2.548 234 E HA 0.238 4.690 4.350 0.170 0.000 0.206 234 E C 0.169 176.809 176.600 0.066 0.000 1.005 234 E CA -0.029 56.400 56.400 0.048 0.000 0.951 234 E CB 0.456 30.176 29.700 0.033 0.000 1.035 234 E HN 0.070 nan 8.360 nan 0.000 0.470 235 K N 0.380 120.798 120.400 0.030 0.000 2.774 235 K HA 0.347 4.768 4.320 0.170 0.000 0.283 235 K C -1.833 174.671 176.600 -0.161 0.000 1.050 235 K CA -0.463 55.826 56.287 0.003 0.000 0.872 235 K CB 0.927 33.444 32.500 0.029 0.000 1.434 235 K HN -0.041 nan 8.250 nan 0.000 0.372 236 I N 2.426 122.814 120.570 -0.303 0.000 2.533 236 I HA 0.348 4.619 4.170 0.170 0.000 0.290 236 I C -0.933 175.103 176.117 -0.135 0.000 1.056 236 I CA -0.676 60.432 61.300 -0.320 0.000 1.057 236 I CB 2.231 39.863 38.000 -0.613 0.000 1.240 236 I HN 0.504 nan 8.210 nan 0.000 0.423 237 E N 6.089 126.244 120.200 -0.075 0.000 2.234 237 E HA 0.518 4.969 4.350 0.170 0.000 0.266 237 E C -0.963 175.624 176.600 -0.022 0.000 0.877 237 E CA -0.825 55.559 56.400 -0.026 0.000 0.758 237 E CB 3.176 32.864 29.700 -0.020 0.000 1.170 237 E HN 0.448 nan 8.360 nan 0.000 0.415 238 I N 3.634 124.204 120.570 -0.000 0.000 2.556 238 I HA 0.027 4.299 4.170 0.170 0.000 0.284 238 I C 0.272 176.385 176.117 -0.007 0.000 1.114 238 I CA -0.112 61.191 61.300 0.004 0.000 1.418 238 I CB 0.282 38.293 38.000 0.019 0.000 1.394 238 I HN 0.337 nan 8.210 nan 0.000 0.552 239 L N 6.306 127.522 121.223 -0.012 0.000 2.416 239 L HA 0.319 4.761 4.340 0.170 0.000 0.272 239 L C 0.525 177.394 176.870 -0.002 0.000 1.161 239 L CA -0.227 54.598 54.840 -0.025 0.000 0.845 239 L CB 0.589 42.621 42.059 -0.045 0.000 1.119 239 L HN 0.666 nan 8.230 nan 0.000 0.464 240 A N 5.573 128.389 122.820 -0.006 0.000 2.276 240 A HA 0.721 5.143 4.320 0.170 0.000 0.316 240 A C -2.433 175.159 177.584 0.014 0.000 1.229 240 A CA -1.613 50.426 52.037 0.005 0.000 0.851 240 A CB 0.643 19.643 19.000 -0.001 0.000 1.165 240 A HN 0.385 nan 8.150 nan 0.000 0.513 241 P HA 0.311 nan 4.420 nan 0.000 0.274 241 P C -2.488 174.821 177.300 0.016 0.000 1.246 241 P CA -1.137 61.981 63.100 0.029 0.000 0.795 241 P CB 0.108 31.824 31.700 0.026 0.000 1.006 242 P HA 0.055 nan 4.420 nan 0.000 0.274 242 P C -0.491 176.812 177.300 0.004 0.000 1.246 242 P CA -0.091 63.014 63.100 0.008 0.000 0.795 242 P CB 0.401 32.105 31.700 0.007 0.000 1.006 243 N N 0.142 118.843 118.700 0.002 0.000 2.407 243 N HA 0.124 4.966 4.740 0.170 0.000 0.250 243 N C 1.599 177.108 175.510 -0.001 0.000 1.236 243 N CA 1.631 54.681 53.050 -0.000 0.000 0.879 243 N CB -0.328 38.159 38.487 -0.001 0.000 1.088 243 N HN 0.809 nan 8.380 nan 0.000 0.450 244 G N 0.076 108.874 108.800 -0.002 0.000 2.176 244 G HA2 -0.307 3.755 3.960 0.170 0.000 0.253 244 G HA3 -0.307 3.755 3.960 0.170 0.000 0.253 244 G C 0.207 175.104 174.900 -0.005 0.000 0.979 244 G CA 0.477 45.575 45.100 -0.004 0.000 0.641 244 G HN 0.867 nan 8.290 nan 0.000 0.530 245 S N -0.684 115.014 115.700 -0.003 0.000 2.572 245 S HA 0.594 5.165 4.470 0.170 0.000 0.279 245 S C 0.203 174.800 174.600 -0.005 0.000 1.341 245 S CA 0.061 58.258 58.200 -0.004 0.000 1.043 245 S CB 2.353 65.553 63.200 0.001 0.000 0.887 245 S HN 1.122 nan 8.310 nan 0.000 0.516 246 V N 3.734 123.644 119.914 -0.007 0.000 2.555 246 V HA 0.440 4.662 4.120 0.170 0.000 0.302 246 V C -2.394 173.696 176.094 -0.008 0.000 1.038 246 V CA -2.368 59.927 62.300 -0.008 0.000 0.887 246 V CB 1.406 33.224 31.823 -0.009 0.000 0.991 246 V HN 0.761 nan 8.190 nan 0.000 0.434 247 P HA 0.205 nan 4.420 nan 0.000 0.262 247 P C 0.941 178.236 177.300 -0.009 0.000 1.182 247 P CA 1.622 64.717 63.100 -0.007 0.000 0.761 247 P CB 0.497 32.193 31.700 -0.008 0.000 0.795 248 G N 2.272 111.066 108.800 -0.010 0.000 2.232 248 G HA2 -0.185 3.877 3.960 0.170 0.000 0.226 248 G HA3 -0.185 3.877 3.960 0.170 0.000 0.226 248 G C -0.031 174.860 174.900 -0.015 0.000 0.996 248 G CA -0.414 44.679 45.100 -0.012 0.000 0.626 248 G HN 0.490 nan 8.290 nan 0.000 0.509 249 D N 1.554 121.945 120.400 -0.016 0.000 2.488 249 D HA 0.353 5.095 4.640 0.170 0.000 0.238 249 D C 1.034 177.316 176.300 -0.029 0.000 1.138 249 D CA 0.462 54.449 54.000 -0.022 0.000 0.873 249 D CB 0.428 41.216 40.800 -0.021 0.000 1.183 249 D HN 0.469 nan 8.370 nan 0.000 0.458 250 R N 2.016 122.492 120.500 -0.039 0.000 2.368 250 R HA 0.400 4.842 4.340 0.170 0.000 0.302 250 R C -0.140 176.107 176.300 -0.089 0.000 1.002 250 R CA -0.885 55.184 56.100 -0.052 0.000 0.929 250 R CB 1.406 31.681 30.300 -0.041 0.000 1.073 250 R HN 0.315 nan 8.270 nan 0.000 0.464 251 I N 3.710 124.210 120.570 -0.118 0.000 2.291 251 I HA 0.121 4.393 4.170 0.170 0.000 0.292 251 I C 0.691 176.651 176.117 -0.263 0.000 1.064 251 I CA 0.053 61.215 61.300 -0.231 0.000 1.269 251 I CB 0.222 38.059 38.000 -0.272 0.000 1.418 251 I HN 0.710 nan 8.210 nan 0.000 0.485 252 T N 2.835 117.197 114.554 -0.320 0.000 2.926 252 T HA 0.770 5.222 4.350 0.170 0.000 0.289 252 T C -0.725 173.741 174.700 -0.390 0.000 1.054 252 T CA -0.646 61.353 62.100 -0.169 0.000 1.015 252 T CB 2.040 70.883 68.868 -0.041 0.000 1.167 252 T HN 0.076 nan 8.240 nan 0.000 0.526 253 F N 0.777 120.747 119.950 0.033 0.000 2.507 253 F HA 0.394 5.021 4.527 0.167 0.000 0.328 253 F C 0.933 176.767 175.800 0.057 0.000 1.136 253 F CA -1.296 56.763 58.000 0.098 0.000 0.930 253 F CB 1.713 40.885 39.000 0.288 0.000 1.166 253 F HN 0.571 nan 8.300 nan 0.000 0.436 254 D N 2.033 122.516 120.400 0.138 0.000 2.218 254 D HA -0.134 4.608 4.640 0.170 0.000 0.204 254 D C 1.992 178.293 176.300 0.001 0.000 0.976 254 D CA 1.293 55.326 54.000 0.054 0.000 0.853 254 D CB 0.145 40.955 40.800 0.016 0.000 0.939 254 D HN 0.596 nan 8.370 nan 0.000 0.481 255 A N -0.104 122.686 122.820 -0.050 0.000 2.119 255 A HA -0.011 4.411 4.320 0.170 0.000 0.216 255 A C 0.497 177.673 177.584 -0.681 0.000 1.152 255 A CA 0.446 52.249 52.037 -0.390 0.000 0.708 255 A CB -0.129 18.540 19.000 -0.553 0.000 0.805 255 A HN 0.091 nan 8.150 nan 0.000 0.460 256 F N 0.687 120.719 119.950 0.137 0.000 2.584 256 F HA 0.292 4.922 4.527 0.171 0.000 0.328 256 F C -2.508 173.331 175.800 0.065 0.000 1.407 256 F CA -3.037 55.006 58.000 0.072 0.000 1.145 256 F CB 0.966 39.960 39.000 -0.010 0.000 1.440 256 F HN -0.007 nan 8.300 nan 0.000 0.580 257 P HA 0.471 nan 4.420 nan 0.000 0.271 257 P C 0.147 177.501 177.300 0.089 0.000 1.216 257 P CA 0.394 63.554 63.100 0.102 0.000 0.776 257 P CB 1.964 33.697 31.700 0.055 0.000 0.881 258 G N 0.902 109.743 108.800 0.069 0.000 2.340 258 G HA2 0.275 4.336 3.960 0.170 0.000 0.300 258 G HA3 0.275 4.336 3.960 0.170 0.000 0.300 258 G C -1.950 172.971 174.900 0.035 0.000 1.488 258 G CA -0.613 44.515 45.100 0.047 0.000 0.878 258 G HN 0.530 nan 8.290 nan 0.000 0.618 259 E N 0.269 120.482 120.200 0.022 0.000 2.204 259 E HA 0.727 5.178 4.350 0.170 0.000 0.276 259 E C -2.171 174.434 176.600 0.009 0.000 0.974 259 E CA -1.702 54.707 56.400 0.015 0.000 0.815 259 E CB 1.497 31.204 29.700 0.012 0.000 1.119 259 E HN 0.295 nan 8.360 nan 0.000 0.393 260 P HA 0.141 nan 4.420 nan 0.000 0.272 260 P C -0.984 176.320 177.300 0.006 0.000 1.230 260 P CA -0.318 62.782 63.100 -0.000 0.000 0.788 260 P CB 0.495 32.192 31.700 -0.005 0.000 0.949 261 D N 0.713 121.120 120.400 0.011 0.000 2.399 261 D HA -0.017 4.725 4.640 0.170 0.000 0.241 261 D C 1.233 177.543 176.300 0.017 0.000 1.133 261 D CA 0.033 54.044 54.000 0.019 0.000 0.890 261 D CB 0.574 41.393 40.800 0.033 0.000 1.201 261 D HN 0.341 nan 8.370 nan 0.000 0.432 262 K N 0.954 121.364 120.400 0.016 0.000 2.103 262 K HA -0.149 4.273 4.320 0.170 0.000 0.207 262 K C 0.197 176.807 176.600 0.017 0.000 1.048 262 K CA 1.263 57.558 56.287 0.013 0.000 0.930 262 K CB 0.307 32.815 32.500 0.013 0.000 0.716 262 K HN 0.528 nan 8.250 nan 0.000 0.444 263 E N 0.130 120.347 120.200 0.028 0.000 2.311 263 E HA 0.156 4.608 4.350 0.170 0.000 0.281 263 E C -1.415 175.227 176.600 0.070 0.000 0.905 263 E CA -0.420 56.004 56.400 0.039 0.000 0.778 263 E CB 1.122 30.843 29.700 0.035 0.000 1.240 263 E HN 0.090 nan 8.360 nan 0.000 0.410 264 L N 4.072 125.357 121.223 0.102 0.000 2.562 264 L HA 0.119 4.561 4.340 0.170 0.000 0.271 264 L C 0.733 177.741 176.870 0.230 0.000 1.167 264 L CA 0.199 55.155 54.840 0.193 0.000 0.917 264 L CB -0.041 42.204 42.059 0.310 0.000 1.187 264 L HN 0.535 nan 8.230 nan 0.000 0.482 265 N N 6.109 124.902 118.700 0.155 0.000 2.429 265 N HA 0.002 4.844 4.740 0.170 0.000 0.271 265 N C -1.222 174.385 175.510 0.161 0.000 1.272 265 N CA -1.119 51.999 53.050 0.114 0.000 0.921 265 N CB 0.908 39.420 38.487 0.042 0.000 1.128 265 N HN 0.397 nan 8.380 nan 0.000 0.481 266 P HA -0.200 nan 4.420 nan 0.000 0.216 266 P C -0.405 176.951 177.300 0.094 0.000 1.153 266 P CA 1.439 64.703 63.100 0.273 0.000 0.858 266 P CB 0.213 32.025 31.700 0.187 0.000 0.789 267 K N 0.841 121.260 120.400 0.032 0.000 2.322 267 K HA 0.116 4.537 4.320 0.170 0.000 0.283 267 K C 0.944 177.491 176.600 -0.089 0.000 1.042 267 K CA 0.072 56.344 56.287 -0.026 0.000 0.958 267 K CB 0.892 33.387 32.500 -0.008 0.000 0.984 267 K HN 0.146 nan 8.250 nan 0.000 0.473 268 K N 1.445 121.755 120.400 -0.150 0.000 2.764 268 K HA -0.174 4.248 4.320 0.170 0.000 0.419 268 K C -0.769 175.604 176.600 -0.379 0.000 0.437 268 K CA 0.840 57.008 56.287 -0.198 0.000 1.850 268 K CB -0.790 31.624 32.500 -0.142 0.000 0.761 268 K HN 0.679 nan 8.250 nan 0.000 0.403 269 K N 1.274 121.299 120.400 -0.626 0.000 4.040 269 K HA -0.197 4.225 4.320 0.170 0.000 0.279 269 K C 0.884 176.849 176.600 -1.060 0.000 0.890 269 K CA 0.931 56.336 56.287 -1.470 0.000 0.782 269 K CB -1.611 30.081 32.500 -1.348 0.000 1.613 269 K HN 0.634 nan 8.250 nan 0.000 0.440 270 I N -2.406 117.812 120.570 -0.586 0.000 2.756 270 I HA -0.165 4.107 4.170 0.170 0.000 0.262 270 I C 1.956 177.974 176.117 -0.165 0.000 1.225 270 I CA 0.741 61.877 61.300 -0.273 0.000 1.472 270 I CB -0.420 37.517 38.000 -0.104 0.000 1.094 270 I HN 0.557 nan 8.210 nan 0.000 0.454 271 W N 2.112 123.403 121.300 -0.015 0.000 2.465 271 W HA 0.041 4.812 4.660 0.184 0.000 0.268 271 W C 1.684 178.204 176.519 0.001 0.000 1.242 271 W CA 0.742 58.079 57.345 -0.013 0.000 1.248 271 W CB -1.095 28.360 29.460 -0.008 0.000 1.118 271 W HN 0.103 nan 8.180 nan 0.000 0.587 272 E N 0.604 120.665 120.200 -0.232 0.000 2.347 272 E HA -0.159 4.293 4.350 0.170 0.000 0.196 272 E C 1.940 178.523 176.600 -0.029 0.000 1.008 272 E CA 1.148 57.505 56.400 -0.071 0.000 0.852 272 E CB -0.201 29.374 29.700 -0.208 0.000 0.783 272 E HN 0.579 nan 8.360 nan 0.000 0.505 273 Q N -0.178 119.589 119.800 -0.055 0.000 2.402 273 Q HA 0.094 4.535 4.340 0.170 0.000 0.206 273 Q C 1.904 177.924 176.000 0.034 0.000 0.919 273 Q CA 0.416 56.205 55.803 -0.022 0.000 0.923 273 Q CB 0.459 29.167 28.738 -0.049 0.000 1.048 273 Q HN 0.303 nan 8.270 nan 0.000 0.515 274 I N 0.113 120.724 120.570 0.067 0.000 2.731 274 I HA -0.154 4.117 4.170 0.170 0.000 0.260 274 I C 2.487 178.707 176.117 0.172 0.000 1.138 274 I CA 0.360 61.733 61.300 0.122 0.000 1.461 274 I CB -0.086 37.944 38.000 0.050 0.000 1.128 274 I HN 0.180 nan 8.210 nan 0.000 0.438 275 Q N 1.782 121.677 119.800 0.158 0.000 2.133 275 Q HA -0.219 4.223 4.340 0.170 0.000 0.208 275 Q C -0.572 175.507 176.000 0.131 0.000 0.991 275 Q CA 2.242 58.142 55.803 0.161 0.000 0.867 275 Q CB -1.267 27.572 28.738 0.169 0.000 0.911 275 Q HN 0.307 nan 8.270 nan 0.000 0.417 276 P HA -0.099 nan 4.420 nan 0.000 0.219 276 P C 0.238 177.562 177.300 0.040 0.000 1.146 276 P CA 1.374 64.503 63.100 0.047 0.000 0.808 276 P CB -0.080 31.632 31.700 0.020 0.000 0.779 277 D N -1.519 118.924 120.400 0.071 0.000 2.349 277 D HA 0.103 4.845 4.640 0.170 0.000 0.214 277 D C 0.463 176.882 176.300 0.197 0.000 1.063 277 D CA 0.250 54.263 54.000 0.022 0.000 0.847 277 D CB 0.282 40.948 40.800 -0.223 0.000 0.933 277 D HN 0.233 nan 8.370 nan 0.000 0.513 278 L N 2.661 124.049 121.223 0.274 0.000 2.264 278 L HA 0.275 4.717 4.340 0.170 0.000 0.289 278 L C -0.134 176.898 176.870 0.271 0.000 1.044 278 L CA -0.300 54.719 54.840 0.297 0.000 0.807 278 L CB 0.755 42.981 42.059 0.277 0.000 1.192 278 L HN 0.117 nan 8.230 nan 0.000 0.425 279 H N 0.753 119.842 119.070 0.033 0.000 3.024 279 H HA 0.263 4.920 4.556 0.169 0.000 0.324 279 H C -1.085 174.213 175.328 -0.050 0.000 1.347 279 H CA -0.930 55.108 56.048 -0.017 0.000 1.182 279 H CB 0.955 30.711 29.762 -0.010 0.000 1.889 279 H HN 0.433 nan 8.280 nan 0.000 0.528 280 T N 0.482 114.983 114.554 -0.089 0.000 2.904 280 T HA 0.309 4.761 4.350 0.170 0.000 0.290 280 T C 0.595 175.261 174.700 -0.056 0.000 1.018 280 T CA -0.539 61.476 62.100 -0.142 0.000 1.075 280 T CB 0.940 69.758 68.868 -0.082 0.000 0.986 280 T HN 0.718 nan 8.240 nan 0.000 0.523 281 N N 0.480 119.138 118.700 -0.070 0.000 2.514 281 N HA 0.189 5.031 4.740 0.170 0.000 0.299 281 N C 0.696 176.224 175.510 0.030 0.000 1.292 281 N CA -0.700 52.360 53.050 0.016 0.000 0.963 281 N CB -0.290 38.195 38.487 -0.003 0.000 1.124 281 N HN 0.678 nan 8.380 nan 0.000 0.580 282 D N -1.426 118.997 120.400 0.037 0.000 2.265 282 D HA -0.166 4.576 4.640 0.170 0.000 0.208 282 D C 0.200 176.507 176.300 0.013 0.000 0.977 282 D CA 1.278 55.293 54.000 0.026 0.000 0.871 282 D CB 0.076 40.891 40.800 0.026 0.000 0.925 282 D HN 0.659 nan 8.370 nan 0.000 0.485 283 E N -1.457 118.747 120.200 0.007 0.000 2.499 283 E HA 0.212 4.664 4.350 0.170 0.000 0.199 283 E C 0.293 176.887 176.600 -0.010 0.000 1.016 283 E CA -0.083 56.317 56.400 0.000 0.000 0.933 283 E CB 0.282 29.984 29.700 0.002 0.000 1.050 283 E HN 0.268 nan 8.360 nan 0.000 0.462 284 C N -0.208 119.082 119.300 -0.016 0.000 4.593 284 C HA -0.148 4.414 4.460 0.170 0.000 0.263 284 C C 0.928 175.883 174.990 -0.058 0.000 1.378 284 C CA -0.238 58.760 59.018 -0.032 0.000 1.666 284 C CB -2.689 25.037 27.740 -0.024 0.000 1.603 284 C HN 0.274 nan 8.230 nan 0.000 0.704 285 V N 1.267 121.147 119.914 -0.057 0.000 2.555 285 V HA 0.513 4.735 4.120 0.170 0.000 0.286 285 V C 0.968 176.974 176.094 -0.147 0.000 1.044 285 V CA 0.755 63.011 62.300 -0.073 0.000 1.026 285 V CB 1.368 33.173 31.823 -0.030 0.000 0.981 285 V HN 0.686 nan 8.190 nan 0.000 0.480 286 A N 4.599 127.272 122.820 -0.244 0.000 2.450 286 A HA 0.616 5.038 4.320 0.170 0.000 0.255 286 A C 0.513 177.882 177.584 -0.358 0.000 1.096 286 A CA 0.353 52.080 52.037 -0.517 0.000 0.778 286 A CB 0.159 18.542 19.000 -1.028 0.000 1.031 286 A HN 1.094 nan 8.150 nan 0.000 0.494 287 T N -0.609 113.781 114.554 -0.273 0.000 2.864 287 T HA 0.565 5.016 4.350 0.170 0.000 0.299 287 T C -1.217 173.627 174.700 0.240 0.000 1.166 287 T CA -0.495 61.664 62.100 0.098 0.000 1.007 287 T CB 1.323 70.134 68.868 -0.095 0.000 1.219 287 T HN 0.941 nan 8.240 nan 0.000 0.506 288 Y N 1.421 121.850 120.300 0.216 0.000 2.338 288 Y HA 0.501 5.153 4.550 0.170 0.000 0.328 288 Y C 0.490 176.405 175.900 0.024 0.000 0.965 288 Y CA -1.008 57.101 58.100 0.016 0.000 1.208 288 Y CB 0.863 39.112 38.460 -0.352 0.000 1.132 288 Y HN 1.007 nan 8.280 nan 0.000 0.469 289 K N 4.728 124.868 120.400 -0.434 0.000 3.016 289 K HA -0.249 4.173 4.320 0.170 0.000 0.262 289 K C 0.944 177.559 176.600 0.025 0.000 1.043 289 K CA 1.033 57.175 56.287 -0.242 0.000 0.761 289 K CB -1.565 30.682 32.500 -0.422 0.000 1.230 289 K HN 1.366 nan 8.250 nan 0.000 0.485 290 G N -1.360 107.473 108.800 0.056 0.000 2.199 290 G HA2 -0.318 3.744 3.960 0.170 0.000 0.254 290 G HA3 -0.318 3.744 3.960 0.170 0.000 0.254 290 G C 0.161 175.139 174.900 0.130 0.000 0.982 290 G CA 0.119 45.266 45.100 0.078 0.000 0.632 290 G HN 0.249 nan 8.290 nan 0.000 0.529 291 V N 2.636 122.689 119.914 0.232 0.000 2.406 291 V HA 0.418 4.640 4.120 0.170 0.000 0.272 291 V C -1.535 174.828 176.094 0.447 0.000 1.043 291 V CA -1.480 61.032 62.300 0.353 0.000 0.915 291 V CB 1.357 33.505 31.823 0.542 0.000 0.988 291 V HN 0.101 nan 8.190 nan 0.000 0.466 292 P HA 0.088 nan 4.420 nan 0.000 0.269 292 P C -0.488 177.055 177.300 0.405 0.000 1.209 292 P CA -0.206 63.075 63.100 0.302 0.000 0.776 292 P CB 0.257 32.047 31.700 0.150 0.000 0.876 293 F N 2.313 122.336 119.950 0.121 0.000 2.506 293 F HA 0.196 4.823 4.527 0.166 0.000 0.371 293 F C 1.224 176.967 175.800 -0.095 0.000 1.078 293 F CA 0.218 58.224 58.000 0.010 0.000 1.195 293 F CB -0.228 38.812 39.000 0.068 0.000 1.099 293 F HN 0.296 nan 8.300 nan 0.000 0.548 294 E N 2.402 122.547 120.200 -0.093 0.000 2.317 294 E HA 0.584 5.036 4.350 0.170 0.000 0.270 294 E C -1.914 174.621 176.600 -0.108 0.000 0.885 294 E CA -0.751 55.606 56.400 -0.073 0.000 0.760 294 E CB 2.160 31.808 29.700 -0.087 0.000 1.227 294 E HN 0.291 nan 8.360 nan 0.000 0.434 295 V N 4.475 124.358 119.914 -0.052 0.000 2.350 295 V HA 0.221 4.443 4.120 0.170 0.000 0.276 295 V C -0.204 175.861 176.094 -0.049 0.000 1.028 295 V CA -0.761 61.508 62.300 -0.051 0.000 0.860 295 V CB 1.138 32.948 31.823 -0.022 0.000 0.990 295 V HN 0.669 nan 8.190 nan 0.000 0.453 296 K N 3.864 124.229 120.400 -0.059 0.000 2.473 296 K HA 0.177 4.599 4.320 0.170 0.000 0.277 296 K C 1.307 177.889 176.600 -0.030 0.000 1.052 296 K CA 1.002 57.261 56.287 -0.047 0.000 1.114 296 K CB -0.030 32.442 32.500 -0.046 0.000 0.869 296 K HN 1.135 nan 8.250 nan 0.000 0.481 297 G N 2.463 111.248 108.800 -0.024 0.000 2.155 297 G HA2 -0.289 3.773 3.960 0.170 0.000 0.257 297 G HA3 -0.289 3.773 3.960 0.170 0.000 0.257 297 G C 0.676 175.568 174.900 -0.013 0.000 0.983 297 G CA 0.438 45.528 45.100 -0.016 0.000 0.676 297 G HN 0.581 nan 8.290 nan 0.000 0.528 298 K N -0.921 119.471 120.400 -0.014 0.000 2.493 298 K HA 0.493 4.915 4.320 0.170 0.000 0.201 298 K C 1.212 177.809 176.600 -0.005 0.000 1.355 298 K CA 1.231 57.513 56.287 -0.009 0.000 0.953 298 K CB 1.013 33.508 32.500 -0.009 0.000 1.316 298 K HN 1.539 nan 8.250 nan 0.000 0.522 299 G N 0.856 109.653 108.800 -0.006 0.000 2.325 299 G HA2 0.054 4.116 3.960 0.170 0.000 0.285 299 G HA3 0.054 4.116 3.960 0.170 0.000 0.285 299 G C -1.203 173.701 174.900 0.008 0.000 1.303 299 G CA -0.426 44.675 45.100 0.001 0.000 0.970 299 G HN 0.119 nan 8.290 nan 0.000 0.490 300 V N -2.366 117.558 119.914 0.018 0.000 2.973 300 V HA 0.797 5.019 4.120 0.170 0.000 0.314 300 V C 0.693 176.809 176.094 0.037 0.000 1.066 300 V CA -0.824 61.498 62.300 0.036 0.000 1.021 300 V CB 1.109 32.955 31.823 0.038 0.000 1.076 300 V HN 1.264 nan 8.190 nan 0.000 0.462 301 C N 3.521 122.859 119.300 0.063 0.000 2.370 301 C HA 0.937 5.499 4.460 0.170 0.000 0.354 301 C C 0.356 175.326 174.990 -0.033 0.000 1.218 301 C CA -0.426 58.615 59.018 0.038 0.000 2.154 301 C CB 0.435 28.241 27.740 0.109 0.000 2.391 301 C HN 1.208 nan 8.230 nan 0.000 0.540 302 R N 1.310 121.783 120.500 -0.044 0.000 2.716 302 R HA 0.786 5.228 4.340 0.170 0.000 0.271 302 R C -1.193 175.072 176.300 -0.058 0.000 1.028 302 R CA -0.571 55.489 56.100 -0.066 0.000 0.883 302 R CB 1.093 31.370 30.300 -0.039 0.000 1.250 302 R HN 0.677 nan 8.270 nan 0.000 0.465 303 A N 1.030 123.812 122.820 -0.064 0.000 2.271 303 A HA 0.297 4.719 4.320 0.170 0.000 0.288 303 A C 0.262 177.830 177.584 -0.027 0.000 1.094 303 A CA -0.576 51.434 52.037 -0.046 0.000 0.828 303 A CB 0.995 19.964 19.000 -0.051 0.000 1.091 303 A HN 0.842 nan 8.150 nan 0.000 0.493 304 Q N -0.338 119.453 119.800 -0.016 0.000 2.062 304 Q HA 0.002 4.444 4.340 0.170 0.000 0.196 304 Q C 1.612 177.608 176.000 -0.006 0.000 0.967 304 Q CA 2.432 58.230 55.803 -0.008 0.000 0.832 304 Q CB -0.068 28.669 28.738 -0.001 0.000 0.899 304 Q HN 0.952 nan 8.270 nan 0.000 0.442 305 T N -4.583 109.968 114.554 -0.006 0.000 3.028 305 T HA 0.317 4.768 4.350 0.170 0.000 0.262 305 T C 0.422 175.120 174.700 -0.004 0.000 0.916 305 T CA -0.319 61.780 62.100 -0.002 0.000 0.873 305 T CB 0.107 68.977 68.868 0.003 0.000 1.232 305 T HN -0.051 nan 8.240 nan 0.000 0.529 306 M N 4.198 123.792 119.600 -0.009 0.000 2.341 306 M HA 0.374 4.956 4.480 0.170 0.000 0.336 306 M C -0.006 176.289 176.300 -0.010 0.000 1.489 306 M CA -0.374 54.920 55.300 -0.009 0.000 1.278 306 M CB 0.376 32.966 32.600 -0.016 0.000 1.657 306 M HN 0.392 nan 8.290 nan 0.000 0.455 307 S N 2.440 118.140 115.700 0.000 0.000 2.617 307 S HA 0.408 4.980 4.470 0.170 0.000 0.283 307 S C 0.549 175.163 174.600 0.025 0.000 1.189 307 S CA -0.927 57.278 58.200 0.008 0.000 1.036 307 S CB 1.087 64.293 63.200 0.010 0.000 1.014 307 S HN 0.781 nan 8.310 nan 0.000 0.522 308 N N 0.417 119.149 118.700 0.052 0.000 2.716 308 N HA -0.147 4.695 4.740 0.170 0.000 0.250 308 N C -0.892 174.659 175.510 0.067 0.000 1.033 308 N CA 1.021 54.125 53.050 0.091 0.000 0.727 308 N CB -1.570 36.949 38.487 0.054 0.000 0.950 308 N HN 0.628 nan 8.380 nan 0.000 0.541 309 S N -0.808 114.929 115.700 0.062 0.000 2.578 309 S HA 0.682 5.253 4.470 0.170 0.000 0.301 309 S C 1.029 175.668 174.600 0.064 0.000 1.091 309 S CA -0.395 57.828 58.200 0.039 0.000 1.032 309 S CB 2.184 65.390 63.200 0.009 0.000 1.064 309 S HN 0.407 nan 8.310 nan 0.000 0.508 310 G N 0.765 109.594 108.800 0.048 0.000 2.569 310 G HA2 0.537 4.599 3.960 0.170 0.000 0.249 310 G HA3 0.537 4.599 3.960 0.170 0.000 0.249 310 G C -0.706 174.218 174.900 0.041 0.000 1.216 310 G CA -0.448 44.690 45.100 0.063 0.000 0.845 310 G HN 0.647 nan 8.290 nan 0.000 0.568 311 I N 1.243 121.848 120.570 0.059 0.000 2.411 311 I HA 0.219 4.491 4.170 0.170 0.000 0.284 311 I C -0.444 175.714 176.117 0.069 0.000 1.012 311 I CA -0.890 60.435 61.300 0.041 0.000 1.119 311 I CB 1.902 39.920 38.000 0.031 0.000 1.261 311 I HN 0.198 nan 8.210 nan 0.000 0.448 312 K N 5.847 126.274 120.400 0.046 0.000 2.154 312 K HA 0.624 5.045 4.320 0.170 0.000 0.264 312 K C -0.488 176.137 176.600 0.042 0.000 1.008 312 K CA -0.113 56.206 56.287 0.052 0.000 0.937 312 K CB 0.853 33.371 32.500 0.030 0.000 1.002 312 K HN 0.430 nan 8.250 nan 0.000 0.469 313 L N 0.000 121.252 121.223 0.048 0.000 2.949 313 L HA 0.000 4.442 4.340 0.170 0.000 0.249 313 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 313 L CB 0.000 42.089 42.059 0.050 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502