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 1e7z_1_A DATA FIRST_RESID 147 DATA SEQUENCE AKPIDVSRLD LRIGCIITAR KHPDADSLYV EEVDVGEIAP RTVVSGLVNH DATA SEQUENCE VPLEQMQNRM VILLCNLKPA KMRGVLSQAM VMCASSPEKI EILAPPNGSV DATA SEQUENCE PGDRITFDAF PGEPDKELNP KKKIWEQIQP DLHTNDECVA TYKGVPFEVK DATA SEQUENCE GKGVCRAQTM SNSGIKLEHH HHH 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.592 177.584 0.013 0.000 1.274 147 A CA 0.000 52.044 52.037 0.011 0.000 0.836 147 A CB 0.000 19.006 19.000 0.010 0.000 0.831 148 K N 2.169 122.576 120.400 0.012 0.000 2.319 148 K HA 0.388 6.434 4.320 2.876 0.000 0.265 148 K C -1.949 174.660 176.600 0.015 0.000 1.000 148 K CA -0.860 55.435 56.287 0.014 0.000 0.943 148 K CB 0.258 32.764 32.500 0.010 0.000 0.950 148 K HN 0.626 nan 8.250 nan 0.000 0.485 149 P HA 0.067 nan 4.420 nan 0.000 0.272 149 P C -0.422 176.879 177.300 0.002 0.000 1.240 149 P CA -0.132 62.983 63.100 0.025 0.000 0.791 149 P CB 0.539 32.272 31.700 0.054 0.000 0.978 150 I N 1.716 122.284 120.570 -0.002 0.000 2.517 150 I HA 0.200 6.095 4.170 2.876 0.000 0.289 150 I C 0.294 176.374 176.117 -0.061 0.000 1.149 150 I CA -0.315 60.968 61.300 -0.028 0.000 1.189 150 I CB -1.128 36.863 38.000 -0.015 0.000 1.641 150 I HN 0.423 nan 8.210 nan 0.000 0.560 151 D N 1.285 121.607 120.400 -0.130 0.000 2.614 151 D HA 0.151 6.517 4.640 2.876 0.000 0.264 151 D C 0.774 176.743 176.300 -0.552 0.000 1.092 151 D CA -0.800 53.016 54.000 -0.307 0.000 1.071 151 D CB 1.640 42.251 40.800 -0.314 0.000 1.443 151 D HN -0.188 nan 8.370 nan 0.000 0.528 152 V N 0.474 119.670 119.914 -1.195 0.000 2.944 152 V HA -0.201 5.645 4.120 2.876 0.000 0.265 152 V C 1.708 177.454 176.094 -0.579 0.000 1.125 152 V CA 2.650 64.251 62.300 -1.166 0.000 1.145 152 V CB -1.083 29.493 31.823 -2.077 0.000 0.725 152 V HN 0.693 nan 8.190 nan 0.000 0.510 153 S N -0.391 115.082 115.700 -0.377 0.000 2.555 153 S HA -0.053 6.143 4.470 2.876 0.000 0.230 153 S C 1.780 176.327 174.600 -0.087 0.000 0.978 153 S CA 0.348 58.475 58.200 -0.122 0.000 0.934 153 S CB -0.342 62.854 63.200 -0.006 0.000 0.766 153 S HN 0.618 nan 8.310 nan 0.000 0.533 154 R N 0.609 121.035 120.500 -0.123 0.000 2.246 154 R HA 0.369 6.435 4.340 2.876 0.000 0.199 154 R C 0.500 176.779 176.300 -0.036 0.000 0.984 154 R CA 0.094 56.158 56.100 -0.060 0.000 1.015 154 R CB -0.528 29.741 30.300 -0.051 0.000 0.930 154 R HN 0.462 nan 8.270 nan 0.000 0.475 155 L N 1.257 122.446 121.223 -0.057 0.000 2.379 155 L HA 0.249 6.315 4.340 2.876 0.000 0.269 155 L C 0.215 177.076 176.870 -0.015 0.000 1.084 155 L CA -0.506 54.327 54.840 -0.012 0.000 0.802 155 L CB 0.838 42.905 42.059 0.013 0.000 1.175 155 L HN -0.175 nan 8.230 nan 0.000 0.448 156 D N 3.464 123.859 120.400 -0.007 0.000 2.472 156 D HA 0.388 6.753 4.640 2.876 0.000 0.234 156 D C -0.998 175.299 176.300 -0.005 0.000 1.088 156 D CA -0.273 53.722 54.000 -0.007 0.000 0.882 156 D CB 0.805 41.599 40.800 -0.011 0.000 1.037 156 D HN 0.290 nan 8.370 nan 0.000 0.520 157 L N 3.946 125.168 121.223 -0.002 0.000 2.296 157 L HA 0.591 6.656 4.340 2.876 0.000 0.286 157 L C 0.544 177.416 176.870 0.003 0.000 1.023 157 L CA -0.679 54.164 54.840 0.006 0.000 0.812 157 L CB 1.584 43.639 42.059 -0.007 0.000 1.223 157 L HN 0.106 nan 8.230 nan 0.000 0.421 158 R N 3.033 123.542 120.500 0.015 0.000 2.808 158 R HA 0.612 6.677 4.340 2.876 0.000 0.272 158 R C -1.214 175.101 176.300 0.024 0.000 0.995 158 R CA -1.116 54.991 56.100 0.011 0.000 0.917 158 R CB 2.367 32.669 30.300 0.003 0.000 1.217 158 R HN 0.315 nan 8.270 nan 0.000 0.471 159 I N 1.056 121.637 120.570 0.019 0.000 2.581 159 I HA 0.448 6.343 4.170 2.876 0.000 0.288 159 I C 0.844 176.971 176.117 0.017 0.000 1.047 159 I CA 0.119 61.434 61.300 0.025 0.000 1.374 159 I CB 1.041 39.053 38.000 0.020 0.000 1.423 159 I HN 0.819 nan 8.210 nan 0.000 0.549 160 G N 3.813 112.624 108.800 0.018 0.000 2.694 160 G HA2 0.530 6.216 3.960 2.876 0.000 0.290 160 G HA3 0.530 6.216 3.960 2.876 0.000 0.290 160 G C -1.884 173.021 174.900 0.008 0.000 1.386 160 G CA -0.386 44.720 45.100 0.011 0.000 0.872 160 G HN 0.697 nan 8.290 nan 0.000 0.475 161 C N 1.281 120.582 119.300 0.003 0.000 2.396 161 C HA 0.668 6.853 4.460 2.876 0.000 0.321 161 C C 0.112 175.098 174.990 -0.006 0.000 1.233 161 C CA -0.837 58.180 59.018 -0.002 0.000 1.440 161 C CB -0.531 27.207 27.740 -0.003 0.000 2.110 161 C HN 0.592 nan 8.230 nan 0.000 0.473 162 I N 8.182 128.746 120.570 -0.011 0.000 2.406 162 I HA 0.081 5.977 4.170 2.876 0.000 0.293 162 I C 0.988 177.091 176.117 -0.023 0.000 1.101 162 I CA -0.062 61.227 61.300 -0.019 0.000 1.334 162 I CB 0.576 38.559 38.000 -0.029 0.000 1.421 162 I HN 0.633 nan 8.210 nan 0.000 0.513 163 I N 3.861 124.419 120.570 -0.020 0.000 2.296 163 I HA -0.036 5.859 4.170 2.876 0.000 0.242 163 I C 1.341 177.443 176.117 -0.026 0.000 1.087 163 I CA 1.234 62.522 61.300 -0.020 0.000 1.393 163 I CB -1.057 36.934 38.000 -0.016 0.000 1.093 163 I HN 0.551 nan 8.210 nan 0.000 0.421 164 T N -0.510 114.027 114.554 -0.028 0.000 2.876 164 T HA 0.837 6.912 4.350 2.876 0.000 0.289 164 T C -0.700 173.974 174.700 -0.044 0.000 1.014 164 T CA -0.673 61.407 62.100 -0.033 0.000 0.986 164 T CB 2.780 71.632 68.868 -0.025 0.000 1.021 164 T HN 0.291 nan 8.240 nan 0.000 0.458 165 A N 3.143 125.926 122.820 -0.061 0.000 2.459 165 A HA 0.897 6.943 4.320 2.876 0.000 0.296 165 A C -0.402 177.138 177.584 -0.073 0.000 1.039 165 A CA -1.194 50.788 52.037 -0.092 0.000 0.698 165 A CB 1.370 20.260 19.000 -0.183 0.000 1.261 165 A HN 1.237 nan 8.150 nan 0.000 0.405 166 R N 1.336 121.828 120.500 -0.013 0.000 2.734 166 R HA 0.580 6.645 4.340 2.876 0.000 0.271 166 R C -1.237 175.172 176.300 0.181 0.000 1.021 166 R CA -1.121 55.008 56.100 0.049 0.000 0.893 166 R CB 0.921 31.237 30.300 0.027 0.000 1.244 166 R HN 0.342 nan 8.270 nan 0.000 0.464 167 K N 1.652 122.176 120.400 0.208 0.000 2.382 167 K HA 0.034 6.080 4.320 2.876 0.000 0.275 167 K C -0.261 176.449 176.600 0.183 0.000 1.009 167 K CA 0.015 56.448 56.287 0.244 0.000 0.970 167 K CB 0.262 32.857 32.500 0.157 0.000 0.934 167 K HN 0.663 nan 8.250 nan 0.000 0.479 168 H N 3.215 122.331 119.070 0.077 0.000 2.929 168 H HA 0.012 6.294 4.556 2.876 0.000 0.317 168 H C -1.491 173.852 175.328 0.024 0.000 1.031 168 H CA -1.178 54.897 56.048 0.044 0.000 1.466 168 H CB 0.988 30.765 29.762 0.024 0.000 1.482 168 H HN 0.328 nan 8.280 nan 0.000 0.561 169 P HA -0.169 nan 4.420 nan 0.000 0.216 169 P C 0.142 177.566 177.300 0.208 0.000 1.153 169 P CA 1.384 64.588 63.100 0.173 0.000 0.858 169 P CB 0.326 32.074 31.700 0.079 0.000 0.789 170 D N -1.817 118.803 120.400 0.366 0.000 2.402 170 D HA 0.309 6.675 4.640 2.876 0.000 0.216 170 D C 0.332 176.554 176.300 -0.130 0.000 1.128 170 D CA 0.108 54.164 54.000 0.093 0.000 0.833 170 D CB 0.521 41.379 40.800 0.097 0.000 0.971 170 D HN 0.085 nan 8.370 nan 0.000 0.503 171 A N 0.451 123.136 122.820 -0.225 0.000 2.393 171 A HA 0.373 6.419 4.320 2.876 0.000 0.306 171 A C 0.226 177.731 177.584 -0.132 0.000 1.050 171 A CA -0.617 51.238 52.037 -0.303 0.000 0.724 171 A CB 1.746 20.379 19.000 -0.611 0.000 1.248 171 A HN -0.232 nan 8.150 nan 0.000 0.424 172 D N 1.190 121.518 120.400 -0.119 0.000 2.333 172 D HA -0.031 6.335 4.640 2.876 0.000 0.208 172 D C 1.423 177.640 176.300 -0.138 0.000 0.984 172 D CA 1.652 55.593 54.000 -0.099 0.000 0.873 172 D CB 0.437 41.187 40.800 -0.084 0.000 0.935 172 D HN 0.602 nan 8.370 nan 0.000 0.521 173 S N -0.447 115.158 115.700 -0.157 0.000 2.650 173 S HA 0.272 6.467 4.470 2.876 0.000 0.240 173 S C 0.359 174.843 174.600 -0.194 0.000 1.007 173 S CA -0.511 57.571 58.200 -0.196 0.000 0.984 173 S CB 0.130 63.215 63.200 -0.192 0.000 0.910 173 S HN -0.029 nan 8.310 nan 0.000 0.509 174 L N 1.289 122.417 121.223 -0.159 0.000 2.341 174 L HA 0.657 6.723 4.340 2.876 0.000 0.267 174 L C -1.110 175.742 176.870 -0.029 0.000 1.009 174 L CA -1.174 53.626 54.840 -0.067 0.000 0.819 174 L CB 1.400 43.484 42.059 0.042 0.000 1.323 174 L HN 0.121 nan 8.230 nan 0.000 0.425 175 Y N 0.440 120.808 120.300 0.112 0.000 2.487 175 Y HA 0.585 6.860 4.550 2.875 0.000 0.337 175 Y C -0.137 175.809 175.900 0.077 0.000 1.076 175 Y CA -1.063 57.087 58.100 0.085 0.000 1.115 175 Y CB 2.209 40.706 38.460 0.061 0.000 1.235 175 Y HN 0.054 nan 8.280 nan 0.000 0.468 176 V N 3.072 123.118 119.914 0.221 0.000 2.407 176 V HA 0.447 6.293 4.120 2.876 0.000 0.291 176 V C -0.990 175.131 176.094 0.045 0.000 1.018 176 V CA -0.833 61.515 62.300 0.079 0.000 0.842 176 V CB 1.325 33.128 31.823 -0.034 0.000 0.996 176 V HN 0.705 nan 8.190 nan 0.000 0.426 177 E N 3.136 123.356 120.200 0.034 0.000 2.277 177 E HA 0.669 6.745 4.350 2.876 0.000 0.266 177 E C -1.047 175.551 176.600 -0.003 0.000 0.901 177 E CA -0.847 55.555 56.400 0.003 0.000 0.782 177 E CB 1.880 31.581 29.700 0.001 0.000 1.228 177 E HN 0.435 nan 8.360 nan 0.000 0.424 178 E N 1.117 121.310 120.200 -0.012 0.000 2.145 178 E HA 0.385 6.461 4.350 2.876 0.000 0.270 178 E C -1.043 175.550 176.600 -0.011 0.000 0.906 178 E CA -0.636 55.757 56.400 -0.012 0.000 0.761 178 E CB 1.747 31.438 29.700 -0.015 0.000 1.116 178 E HN 0.187 nan 8.360 nan 0.000 0.408 179 V N 2.599 122.509 119.914 -0.007 0.000 2.448 179 V HA 0.149 5.995 4.120 2.876 0.000 0.295 179 V C -0.135 175.956 176.094 -0.005 0.000 1.025 179 V CA -1.045 61.252 62.300 -0.005 0.000 0.859 179 V CB 1.955 33.778 31.823 0.000 0.000 0.988 179 V HN 0.480 nan 8.190 nan 0.000 0.431 180 D N 3.541 123.938 120.400 -0.005 0.000 2.336 180 D HA 0.129 6.495 4.640 2.876 0.000 0.249 180 D C 0.122 176.421 176.300 -0.002 0.000 1.213 180 D CA 0.260 54.257 54.000 -0.004 0.000 0.870 180 D CB 1.786 42.583 40.800 -0.005 0.000 1.076 180 D HN 0.312 nan 8.370 nan 0.000 0.483 181 V N 3.944 123.857 119.914 -0.002 0.000 3.121 181 V HA 0.361 6.207 4.120 2.876 0.000 0.344 181 V C 1.274 177.367 176.094 -0.002 0.000 1.390 181 V CA 0.657 62.956 62.300 -0.001 0.000 1.177 181 V CB -0.402 31.420 31.823 -0.002 0.000 1.163 181 V HN 0.904 nan 8.190 nan 0.000 0.484 182 G N 0.699 109.497 108.800 -0.003 0.000 2.159 182 G HA2 -0.238 5.447 3.960 2.876 0.000 0.256 182 G HA3 -0.238 5.447 3.960 2.876 0.000 0.256 182 G C 0.079 174.977 174.900 -0.004 0.000 0.977 182 G CA 0.597 45.695 45.100 -0.003 0.000 0.652 182 G HN 0.603 nan 8.290 nan 0.000 0.531 183 E N -1.070 119.127 120.200 -0.004 0.000 2.330 183 E HA 0.595 6.671 4.350 2.876 0.000 0.256 183 E C 1.462 178.059 176.600 -0.005 0.000 1.146 183 E CA -0.640 55.757 56.400 -0.005 0.000 0.945 183 E CB 0.864 30.561 29.700 -0.005 0.000 1.182 183 E HN 0.097 nan 8.360 nan 0.000 0.480 184 I N 0.732 121.299 120.570 -0.005 0.000 2.264 184 I HA -0.147 5.748 4.170 2.876 0.000 0.248 184 I C 0.358 176.472 176.117 -0.005 0.000 1.111 184 I CA 1.524 62.822 61.300 -0.005 0.000 1.382 184 I CB -0.158 37.839 38.000 -0.005 0.000 1.060 184 I HN 0.461 nan 8.210 nan 0.000 0.418 185 A N -0.569 122.248 122.820 -0.006 0.000 2.423 185 A HA 0.788 6.833 4.320 2.876 0.000 0.304 185 A C -2.589 174.991 177.584 -0.007 0.000 1.104 185 A CA -1.321 50.712 52.037 -0.007 0.000 0.757 185 A CB 0.414 19.410 19.000 -0.007 0.000 1.313 185 A HN 0.059 nan 8.150 nan 0.000 0.423 186 P HA 0.385 nan 4.420 nan 0.000 0.274 186 P C -0.660 176.635 177.300 -0.008 0.000 1.237 186 P CA -0.251 62.844 63.100 -0.008 0.000 0.793 186 P CB 0.504 32.199 31.700 -0.009 0.000 0.977 187 R N 0.403 120.898 120.500 -0.008 0.000 2.474 187 R HA 0.455 6.520 4.340 2.876 0.000 0.295 187 R C -0.314 175.982 176.300 -0.007 0.000 0.980 187 R CA -0.498 55.597 56.100 -0.008 0.000 0.934 187 R CB 1.062 31.358 30.300 -0.008 0.000 1.101 187 R HN 0.395 nan 8.270 nan 0.000 0.469 188 T N 2.097 116.646 114.554 -0.008 0.000 2.817 188 T HA 0.305 6.380 4.350 2.876 0.000 0.293 188 T C -0.292 174.408 174.700 0.001 0.000 0.964 188 T CA -0.323 61.773 62.100 -0.007 0.000 1.085 188 T CB 1.055 69.915 68.868 -0.013 0.000 0.921 188 T HN 0.146 nan 8.240 nan 0.000 0.502 189 V N 4.191 124.112 119.914 0.011 0.000 2.577 189 V HA 0.399 6.244 4.120 2.876 0.000 0.303 189 V C -0.316 175.809 176.094 0.052 0.000 1.042 189 V CA -0.851 61.465 62.300 0.025 0.000 0.872 189 V CB 2.095 33.934 31.823 0.027 0.000 0.998 189 V HN 0.682 nan 8.190 nan 0.000 0.423 190 V N 3.771 123.725 119.914 0.066 0.000 2.350 190 V HA 0.516 6.361 4.120 2.876 0.000 0.276 190 V C 0.167 176.337 176.094 0.127 0.000 1.028 190 V CA -0.093 62.274 62.300 0.111 0.000 0.860 190 V CB 1.626 33.524 31.823 0.124 0.000 0.990 190 V HN 0.907 nan 8.190 nan 0.000 0.453 191 S N 3.091 118.896 115.700 0.174 0.000 2.473 191 S HA 0.555 6.751 4.470 2.876 0.000 0.307 191 S C 0.541 175.259 174.600 0.195 0.000 1.094 191 S CA -0.478 57.838 58.200 0.194 0.000 1.070 191 S CB 1.767 65.098 63.200 0.218 0.000 1.019 191 S HN 0.975 nan 8.310 nan 0.000 0.480 192 G N 2.199 111.127 108.800 0.214 0.000 3.209 192 G HA2 0.459 6.145 3.960 2.876 0.000 0.274 192 G HA3 0.459 6.145 3.960 2.876 0.000 0.274 192 G C 0.038 175.116 174.900 0.296 0.000 0.850 192 G CA -0.234 45.007 45.100 0.235 0.000 1.907 192 G HN 0.717 nan 8.290 nan 0.000 0.591 193 L N 2.248 123.572 121.223 0.169 0.000 3.229 193 L HA 0.144 6.210 4.340 2.876 0.000 0.286 193 L C 2.072 178.981 176.870 0.064 0.000 1.239 193 L CA -0.220 54.770 54.840 0.251 0.000 1.035 193 L CB 0.881 43.130 42.059 0.317 0.000 1.408 193 L HN 0.348 nan 8.230 nan 0.000 0.593 194 V N 1.032 120.738 119.914 -0.347 0.000 2.324 194 V HA -0.278 5.568 4.120 2.876 0.000 0.250 194 V C 1.798 177.763 176.094 -0.214 0.000 1.060 194 V CA 2.357 64.330 62.300 -0.545 0.000 1.042 194 V CB -0.045 31.457 31.823 -0.534 0.000 0.650 194 V HN 0.637 nan 8.190 nan 0.000 0.450 195 N N -1.395 117.126 118.700 -0.297 0.000 2.412 195 N HA 0.013 6.479 4.740 2.876 0.000 0.184 195 N C 1.304 176.572 175.510 -0.402 0.000 1.101 195 N CA 0.739 53.572 53.050 -0.362 0.000 0.881 195 N CB -0.084 38.126 38.487 -0.463 0.000 0.969 195 N HN 0.688 nan 8.380 nan 0.000 0.459 196 H N -0.801 118.307 119.070 0.063 0.000 2.615 196 H HA 0.284 6.567 4.556 2.877 0.000 0.275 196 H C 0.110 175.482 175.328 0.073 0.000 0.981 196 H CA 0.329 56.412 56.048 0.059 0.000 1.252 196 H CB 1.253 31.039 29.762 0.040 0.000 1.447 196 H HN -0.145 nan 8.280 nan 0.000 0.498 197 V N 5.155 125.206 119.914 0.228 0.000 2.447 197 V HA 0.226 6.072 4.120 2.876 0.000 0.292 197 V C -2.258 173.964 176.094 0.213 0.000 1.021 197 V CA -1.759 60.652 62.300 0.185 0.000 0.850 197 V CB 2.531 34.454 31.823 0.166 0.000 1.005 197 V HN 0.056 nan 8.190 nan 0.000 0.426 198 P HA 0.037 nan 4.420 nan 0.000 0.267 198 P C 0.849 178.164 177.300 0.025 0.000 1.200 198 P CA -0.198 62.971 63.100 0.115 0.000 0.772 198 P CB 1.433 33.169 31.700 0.059 0.000 0.855 199 L N 2.907 124.135 121.223 0.008 0.000 2.081 199 L HA -0.194 5.871 4.340 2.876 0.000 0.212 199 L C 2.395 179.171 176.870 -0.158 0.000 1.080 199 L CA 1.960 56.657 54.840 -0.237 0.000 0.754 199 L CB -1.280 40.720 42.059 -0.097 0.000 0.893 199 L HN 0.516 nan 8.230 nan 0.000 0.433 200 E N -1.180 118.982 120.200 -0.064 0.000 2.204 200 E HA -0.279 5.797 4.350 2.876 0.000 0.195 200 E C 2.000 178.569 176.600 -0.052 0.000 0.990 200 E CA 1.074 57.446 56.400 -0.048 0.000 0.821 200 E CB -0.022 29.667 29.700 -0.019 0.000 0.750 200 E HN 0.669 nan 8.360 nan 0.000 0.477 201 Q N -0.941 118.829 119.800 -0.050 0.000 2.360 201 Q HA 0.061 6.127 4.340 2.876 0.000 0.202 201 Q C 1.428 177.392 176.000 -0.060 0.000 0.915 201 Q CA -0.006 55.775 55.803 -0.038 0.000 0.943 201 Q CB 0.368 29.100 28.738 -0.010 0.000 1.064 201 Q HN 0.280 nan 8.270 nan 0.000 0.511 202 M N 0.034 119.563 119.600 -0.119 0.000 2.476 202 M HA 0.043 6.249 4.480 2.876 0.000 0.262 202 M C 0.160 176.394 176.300 -0.110 0.000 1.111 202 M CA 0.709 55.920 55.300 -0.148 0.000 1.127 202 M CB 0.052 32.457 32.600 -0.324 0.000 1.376 202 M HN 0.035 nan 8.290 nan 0.000 0.465 203 Q N 1.524 121.266 119.800 -0.096 0.000 2.313 203 Q HA 0.044 6.110 4.340 2.876 0.000 0.266 203 Q C 0.315 176.289 176.000 -0.044 0.000 0.989 203 Q CA 0.143 55.905 55.803 -0.068 0.000 0.890 203 Q CB 0.031 28.734 28.738 -0.058 0.000 1.200 203 Q HN 0.313 nan 8.270 nan 0.000 0.396 204 N N 1.112 119.791 118.700 -0.035 0.000 2.708 204 N HA -0.231 6.234 4.740 2.876 0.000 0.249 204 N C -1.057 174.442 175.510 -0.019 0.000 1.097 204 N CA 0.638 53.674 53.050 -0.023 0.000 0.710 204 N CB -0.362 38.113 38.487 -0.020 0.000 1.032 204 N HN 0.446 nan 8.380 nan 0.000 0.551 205 R N 0.676 121.162 120.500 -0.023 0.000 2.254 205 R HA 0.337 6.402 4.340 2.876 0.000 0.318 205 R C 0.132 176.429 176.300 -0.006 0.000 1.031 205 R CA -0.319 55.772 56.100 -0.015 0.000 0.905 205 R CB 0.383 30.670 30.300 -0.021 0.000 1.050 205 R HN 0.134 nan 8.270 nan 0.000 0.456 206 M N 5.142 124.743 119.600 0.001 0.000 2.211 206 M HA 0.262 6.468 4.480 2.876 0.000 0.356 206 M C -0.294 176.015 176.300 0.016 0.000 1.216 206 M CA -0.341 54.964 55.300 0.008 0.000 1.134 206 M CB 0.977 33.583 32.600 0.009 0.000 1.564 206 M HN 0.545 nan 8.290 nan 0.000 0.463 207 V N 1.190 121.118 119.914 0.023 0.000 3.182 207 V HA 0.726 6.572 4.120 2.876 0.000 0.308 207 V C -1.023 175.102 176.094 0.051 0.000 1.240 207 V CA -1.139 61.183 62.300 0.036 0.000 1.063 207 V CB 2.343 34.186 31.823 0.034 0.000 1.076 207 V HN 0.615 nan 8.190 nan 0.000 0.446 208 I N 1.769 122.385 120.570 0.076 0.000 2.354 208 I HA 0.639 6.535 4.170 2.876 0.000 0.292 208 I C -0.373 175.798 176.117 0.090 0.000 0.989 208 I CA -0.149 61.212 61.300 0.103 0.000 1.188 208 I CB 1.484 39.595 38.000 0.185 0.000 1.342 208 I HN 0.512 nan 8.210 nan 0.000 0.457 209 L N 5.952 127.213 121.223 0.063 0.000 2.342 209 L HA 0.544 6.610 4.340 2.876 0.000 0.271 209 L C -0.863 176.019 176.870 0.021 0.000 1.008 209 L CA -1.022 53.840 54.840 0.036 0.000 0.818 209 L CB 1.906 43.974 42.059 0.016 0.000 1.296 209 L HN 0.352 nan 8.230 nan 0.000 0.427 210 L N 2.007 123.219 121.223 -0.018 0.000 2.268 210 L HA 0.289 6.355 4.340 2.876 0.000 0.289 210 L C 0.157 176.988 176.870 -0.065 0.000 1.064 210 L CA 0.228 55.033 54.840 -0.058 0.000 0.824 210 L CB 0.744 42.698 42.059 -0.176 0.000 1.202 210 L HN 0.744 nan 8.230 nan 0.000 0.433 211 C N 3.180 122.456 119.300 -0.040 0.000 2.791 211 C HA 0.224 6.409 4.460 2.876 0.000 0.270 211 C C 1.446 176.413 174.990 -0.038 0.000 1.257 211 C CA 0.048 59.045 59.018 -0.035 0.000 1.699 211 C CB -1.344 26.384 27.740 -0.019 0.000 1.904 211 C HN 0.925 nan 8.230 nan 0.000 0.603 212 N N 0.433 119.106 118.700 -0.045 0.000 2.338 212 N HA 0.171 6.637 4.740 2.876 0.000 0.251 212 N C -0.355 175.126 175.510 -0.048 0.000 1.199 212 N CA -0.005 53.023 53.050 -0.037 0.000 0.879 212 N CB -0.164 38.309 38.487 -0.022 0.000 1.159 212 N HN 0.396 nan 8.380 nan 0.000 0.514 213 L N 0.534 121.712 121.223 -0.075 0.000 2.399 213 L HA 0.284 6.350 4.340 2.876 0.000 0.266 213 L C 0.894 177.726 176.870 -0.062 0.000 1.114 213 L CA -0.830 53.956 54.840 -0.090 0.000 0.804 213 L CB 1.154 43.123 42.059 -0.150 0.000 1.146 213 L HN 0.070 nan 8.230 nan 0.000 0.451 214 K N 3.075 123.444 120.400 -0.052 0.000 2.436 214 K HA 0.147 6.192 4.320 2.876 0.000 0.282 214 K C -2.241 174.335 176.600 -0.040 0.000 1.044 214 K CA -1.241 55.024 56.287 -0.037 0.000 1.028 214 K CB 0.536 33.019 32.500 -0.028 0.000 0.919 214 K HN 0.203 nan 8.250 nan 0.000 0.474 215 P HA -0.006 nan 4.420 nan 0.000 0.264 215 P C -1.495 175.791 177.300 -0.023 0.000 1.193 215 P CA 0.074 63.157 63.100 -0.027 0.000 0.763 215 P CB 1.153 32.841 31.700 -0.020 0.000 0.810 216 A N 2.960 125.767 122.820 -0.022 0.000 2.435 216 A HA 0.521 6.567 4.320 2.876 0.000 0.304 216 A C -0.595 176.987 177.584 -0.004 0.000 1.064 216 A CA -0.801 51.226 52.037 -0.016 0.000 0.727 216 A CB 1.266 20.250 19.000 -0.026 0.000 1.284 216 A HN 0.260 nan 8.150 nan 0.000 0.415 217 K N 1.858 122.259 120.400 0.002 0.000 2.368 217 K HA 0.290 6.336 4.320 2.876 0.000 0.282 217 K C -0.623 175.992 176.600 0.026 0.000 1.035 217 K CA 0.351 56.648 56.287 0.017 0.000 0.973 217 K CB 0.530 33.038 32.500 0.014 0.000 0.957 217 K HN 0.665 nan 8.250 nan 0.000 0.474 218 M N 4.021 123.657 119.600 0.060 0.000 2.065 218 M HA 0.203 6.408 4.480 2.876 0.000 0.308 218 M C -0.238 176.144 176.300 0.137 0.000 0.939 218 M CA -0.361 54.986 55.300 0.079 0.000 0.890 218 M CB 0.735 33.402 32.600 0.112 0.000 1.383 218 M HN 0.447 nan 8.290 nan 0.000 0.381 219 R N 0.994 121.527 120.500 0.054 0.000 3.267 219 R HA -0.211 5.855 4.340 2.876 0.000 0.254 219 R C 0.872 177.264 176.300 0.154 0.000 0.993 219 R CA 0.960 57.088 56.100 0.047 0.000 0.670 219 R CB -2.318 27.912 30.300 -0.117 0.000 1.125 219 R HN 1.182 nan 8.270 nan 0.000 0.434 220 G N -2.124 106.736 108.800 0.100 0.000 2.317 220 G HA2 -0.345 5.341 3.960 2.876 0.000 0.227 220 G HA3 -0.345 5.341 3.960 2.876 0.000 0.227 220 G C 0.075 175.010 174.900 0.057 0.000 1.042 220 G CA -0.039 45.109 45.100 0.079 0.000 0.623 220 G HN 0.312 nan 8.290 nan 0.000 0.509 221 V N 2.158 122.123 119.914 0.084 0.000 2.407 221 V HA 0.650 6.496 4.120 2.876 0.000 0.278 221 V C 0.446 176.559 176.094 0.032 0.000 1.037 221 V CA -0.578 61.733 62.300 0.018 0.000 0.900 221 V CB 1.594 33.382 31.823 -0.059 0.000 0.983 221 V HN 0.481 nan 8.190 nan 0.000 0.459 222 L N 4.954 126.182 121.223 0.009 0.000 2.283 222 L HA 0.377 6.442 4.340 2.876 0.000 0.287 222 L C 0.583 177.454 176.870 0.003 0.000 1.073 222 L CA 0.879 55.723 54.840 0.006 0.000 0.822 222 L CB 1.163 43.221 42.059 -0.001 0.000 1.186 222 L HN 0.716 nan 8.230 nan 0.000 0.436 223 S N 3.372 119.076 115.700 0.007 0.000 2.499 223 S HA 0.225 6.420 4.470 2.876 0.000 0.275 223 S C 0.707 175.301 174.600 -0.011 0.000 1.257 223 S CA -0.285 57.917 58.200 0.003 0.000 1.050 223 S CB 0.663 63.869 63.200 0.010 0.000 0.937 223 S HN 0.830 nan 8.310 nan 0.000 0.490 224 Q N 2.518 122.310 119.800 -0.012 0.000 2.319 224 Q HA 0.433 6.499 4.340 2.876 0.000 0.202 224 Q C 0.191 176.174 176.000 -0.027 0.000 0.896 224 Q CA 0.037 55.828 55.803 -0.019 0.000 0.942 224 Q CB 0.700 29.429 28.738 -0.015 0.000 1.083 224 Q HN 0.712 nan 8.270 nan 0.000 0.510 225 A N 0.190 122.993 122.820 -0.027 0.000 2.540 225 A HA 0.718 6.763 4.320 2.876 0.000 0.291 225 A C -1.733 175.830 177.584 -0.035 0.000 1.083 225 A CA -0.716 51.299 52.037 -0.038 0.000 0.650 225 A CB 1.324 20.310 19.000 -0.024 0.000 1.292 225 A HN 0.019 nan 8.150 nan 0.000 0.435 226 M N 1.069 120.639 119.600 -0.050 0.000 2.386 226 M HA 0.395 6.601 4.480 2.876 0.000 0.293 226 M C -0.798 175.501 176.300 -0.002 0.000 1.120 226 M CA -0.667 54.613 55.300 -0.033 0.000 0.909 226 M CB 1.521 34.066 32.600 -0.093 0.000 1.661 226 M HN 0.481 nan 8.290 nan 0.000 0.452 227 V N 4.321 124.261 119.914 0.044 0.000 2.508 227 V HA 0.239 6.084 4.120 2.876 0.000 0.281 227 V C 0.543 176.697 176.094 0.100 0.000 1.041 227 V CA -0.275 62.065 62.300 0.067 0.000 1.016 227 V CB 0.728 32.593 31.823 0.070 0.000 0.984 227 V HN 0.699 nan 8.190 nan 0.000 0.478 228 M N 4.603 124.271 119.600 0.115 0.000 2.162 228 M HA 0.310 6.516 4.480 2.876 0.000 0.356 228 M C -0.408 175.972 176.300 0.135 0.000 1.303 228 M CA 0.326 55.727 55.300 0.168 0.000 1.116 228 M CB 0.461 33.203 32.600 0.237 0.000 1.632 228 M HN 0.694 nan 8.290 nan 0.000 0.469 229 C N 1.838 121.230 119.300 0.154 0.000 2.971 229 C HA 0.866 7.052 4.460 2.876 0.000 0.310 229 C C 0.307 175.343 174.990 0.078 0.000 1.285 229 C CA -1.235 57.825 59.018 0.070 0.000 1.593 229 C CB 1.816 29.536 27.740 -0.034 0.000 2.076 229 C HN 0.899 nan 8.230 nan 0.000 0.472 230 A N 1.742 124.570 122.820 0.014 0.000 2.289 230 A HA 0.765 6.811 4.320 2.876 0.000 0.298 230 A C 0.076 177.664 177.584 0.006 0.000 1.208 230 A CA 0.006 52.050 52.037 0.013 0.000 0.845 230 A CB 0.270 19.260 19.000 -0.017 0.000 1.125 230 A HN 1.356 nan 8.150 nan 0.000 0.517 231 S N 1.395 117.121 115.700 0.042 0.000 2.588 231 S HA 0.905 7.100 4.470 2.876 0.000 0.275 231 S C -0.522 174.095 174.600 0.029 0.000 1.130 231 S CA 0.150 58.364 58.200 0.024 0.000 0.855 231 S CB 1.682 64.962 63.200 0.133 0.000 1.116 231 S HN 2.166 nan 8.310 nan 0.000 0.472 232 S N -0.052 115.648 115.700 0.001 0.000 2.611 232 S HA 0.623 6.819 4.470 2.876 0.000 0.268 232 S C -2.963 171.642 174.600 0.008 0.000 1.156 232 S CA -1.083 57.126 58.200 0.014 0.000 0.817 232 S CB 0.684 63.892 63.200 0.013 0.000 1.122 232 S HN 0.402 nan 8.310 nan 0.000 0.466 233 P HA 0.030 nan 4.420 nan 0.000 0.228 233 P C 0.612 177.935 177.300 0.038 0.000 1.151 233 P CA 1.125 64.247 63.100 0.038 0.000 0.770 233 P CB 0.104 31.847 31.700 0.071 0.000 0.786 234 E N -0.320 119.896 120.200 0.028 0.000 2.022 234 E HA 0.045 6.121 4.350 2.876 0.000 0.193 234 E C 0.890 177.508 176.600 0.030 0.000 0.969 234 E CA 1.211 57.629 56.400 0.030 0.000 0.834 234 E CB -0.348 29.364 29.700 0.021 0.000 0.798 234 E HN 0.018 nan 8.360 nan 0.000 0.467 235 K N -0.640 119.760 120.400 0.000 0.000 2.409 235 K HA 0.497 6.542 4.320 2.876 0.000 0.252 235 K C -1.530 175.002 176.600 -0.113 0.000 1.036 235 K CA -0.605 55.672 56.287 -0.018 0.000 0.871 235 K CB 1.262 33.766 32.500 0.007 0.000 1.374 235 K HN -0.034 nan 8.250 nan 0.000 0.459 236 I N 1.908 122.372 120.570 -0.176 0.000 2.569 236 I HA 0.388 6.283 4.170 2.876 0.000 0.290 236 I C -1.107 174.930 176.117 -0.133 0.000 1.088 236 I CA -0.492 60.653 61.300 -0.260 0.000 1.047 236 I CB 1.717 39.353 38.000 -0.607 0.000 1.237 236 I HN 0.704 nan 8.210 nan 0.000 0.421 237 E N 5.476 125.618 120.200 -0.097 0.000 2.292 237 E HA 0.521 6.597 4.350 2.876 0.000 0.272 237 E C -0.869 175.707 176.600 -0.039 0.000 0.881 237 E CA -0.788 55.584 56.400 -0.046 0.000 0.754 237 E CB 3.321 33.006 29.700 -0.025 0.000 1.201 237 E HN 0.417 nan 8.360 nan 0.000 0.425 238 I N 3.331 123.890 120.570 -0.019 0.000 2.556 238 I HA 0.010 5.906 4.170 2.876 0.000 0.284 238 I C 0.153 176.271 176.117 0.003 0.000 1.114 238 I CA -0.077 61.222 61.300 -0.001 0.000 1.418 238 I CB 0.358 38.364 38.000 0.011 0.000 1.394 238 I HN 0.329 nan 8.210 nan 0.000 0.552 239 L N 6.743 127.973 121.223 0.012 0.000 2.455 239 L HA 0.274 6.340 4.340 2.876 0.000 0.272 239 L C 0.518 177.398 176.870 0.017 0.000 1.174 239 L CA -0.224 54.617 54.840 0.000 0.000 0.869 239 L CB 0.472 42.528 42.059 -0.005 0.000 1.130 239 L HN 0.646 nan 8.230 nan 0.000 0.474 240 A N 6.020 128.845 122.820 0.008 0.000 2.292 240 A HA 0.727 6.772 4.320 2.876 0.000 0.319 240 A C -2.429 175.170 177.584 0.025 0.000 1.206 240 A CA -1.600 50.447 52.037 0.016 0.000 0.835 240 A CB 0.697 19.702 19.000 0.008 0.000 1.164 240 A HN 0.399 nan 8.150 nan 0.000 0.505 241 P HA 0.331 nan 4.420 nan 0.000 0.276 241 P C -2.482 174.833 177.300 0.024 0.000 1.252 241 P CA -1.137 61.985 63.100 0.038 0.000 0.802 241 P CB 0.225 31.946 31.700 0.036 0.000 1.035 242 P HA 0.094 nan 4.420 nan 0.000 0.274 242 P C -0.547 176.759 177.300 0.010 0.000 1.237 242 P CA -0.181 62.928 63.100 0.014 0.000 0.793 242 P CB 0.439 32.147 31.700 0.013 0.000 0.977 243 N N 0.141 118.845 118.700 0.007 0.000 2.407 243 N HA 0.136 6.601 4.740 2.876 0.000 0.250 243 N C 1.655 177.167 175.510 0.004 0.000 1.236 243 N CA 1.714 54.767 53.050 0.005 0.000 0.879 243 N CB -0.288 38.201 38.487 0.004 0.000 1.088 243 N HN 0.814 nan 8.380 nan 0.000 0.450 244 G N 0.521 109.323 108.800 0.003 0.000 2.241 244 G HA2 -0.289 5.396 3.960 2.876 0.000 0.244 244 G HA3 -0.289 5.396 3.960 2.876 0.000 0.244 244 G C 0.065 174.966 174.900 0.002 0.000 0.998 244 G CA 0.267 45.368 45.100 0.001 0.000 0.621 244 G HN 0.591 nan 8.290 nan 0.000 0.519 245 S N 0.272 115.974 115.700 0.004 0.000 2.560 245 S HA 0.496 6.692 4.470 2.876 0.000 0.284 245 S C 0.555 175.157 174.600 0.004 0.000 1.327 245 S CA 0.344 58.547 58.200 0.005 0.000 1.055 245 S CB 1.744 64.950 63.200 0.010 0.000 0.868 245 S HN 1.669 nan 8.310 nan 0.000 0.506 246 V N 0.370 120.285 119.914 0.002 0.000 3.040 246 V HA 0.680 6.525 4.120 2.876 0.000 0.312 246 V C -3.086 173.010 176.094 0.002 0.000 1.115 246 V CA -3.269 59.032 62.300 0.001 0.000 0.998 246 V CB 1.153 32.976 31.823 -0.001 0.000 1.042 246 V HN 0.488 nan 8.190 nan 0.000 0.433 247 P HA 0.295 nan 4.420 nan 0.000 0.263 247 P C 0.992 178.292 177.300 0.000 0.000 1.175 247 P CA 2.227 65.328 63.100 0.002 0.000 0.761 247 P CB 0.610 32.310 31.700 -0.000 0.000 0.794 248 G N 1.873 110.673 108.800 0.001 0.000 2.217 248 G HA2 -0.197 5.489 3.960 2.876 0.000 0.246 248 G HA3 -0.197 5.489 3.960 2.876 0.000 0.246 248 G C 0.080 174.978 174.900 -0.003 0.000 0.990 248 G CA -0.302 44.797 45.100 -0.002 0.000 0.627 248 G HN 0.500 nan 8.290 nan 0.000 0.522 249 D N 1.106 121.505 120.400 -0.002 0.000 2.443 249 D HA 0.402 6.768 4.640 2.876 0.000 0.239 249 D C 1.033 177.327 176.300 -0.010 0.000 1.136 249 D CA 0.343 54.339 54.000 -0.007 0.000 0.879 249 D CB 0.472 41.269 40.800 -0.005 0.000 1.195 249 D HN 0.432 nan 8.370 nan 0.000 0.443 250 R N 1.645 122.133 120.500 -0.019 0.000 2.474 250 R HA 0.433 6.498 4.340 2.876 0.000 0.295 250 R C -0.223 176.042 176.300 -0.057 0.000 0.980 250 R CA -0.922 55.162 56.100 -0.028 0.000 0.934 250 R CB 1.484 31.770 30.300 -0.024 0.000 1.101 250 R HN 0.311 nan 8.270 nan 0.000 0.469 251 I N 3.006 123.531 120.570 -0.075 0.000 2.315 251 I HA 0.185 6.081 4.170 2.876 0.000 0.291 251 I C 0.740 176.723 176.117 -0.223 0.000 1.006 251 I CA -0.002 61.194 61.300 -0.173 0.000 1.265 251 I CB 0.756 38.649 38.000 -0.179 0.000 1.387 251 I HN 0.735 nan 8.210 nan 0.000 0.475 252 T N 2.859 117.201 114.554 -0.354 0.000 2.888 252 T HA 0.783 6.859 4.350 2.876 0.000 0.288 252 T C -0.854 173.514 174.700 -0.554 0.000 1.063 252 T CA -0.665 61.292 62.100 -0.239 0.000 1.010 252 T CB 2.080 70.904 68.868 -0.074 0.000 1.214 252 T HN 0.110 nan 8.240 nan 0.000 0.533 253 F N 0.535 120.509 119.950 0.041 0.000 2.745 253 F HA 0.380 6.639 4.527 2.888 0.000 0.343 253 F C 0.335 176.189 175.800 0.090 0.000 1.196 253 F CA -1.149 56.920 58.000 0.114 0.000 1.021 253 F CB 1.435 40.600 39.000 0.276 0.000 1.297 253 F HN 0.517 nan 8.300 nan 0.000 0.486 254 D N 1.884 122.375 120.400 0.151 0.000 2.182 254 D HA -0.146 6.220 4.640 2.876 0.000 0.201 254 D C 2.163 178.475 176.300 0.020 0.000 0.986 254 D CA 1.531 55.574 54.000 0.071 0.000 0.847 254 D CB 0.116 40.932 40.800 0.026 0.000 0.942 254 D HN 0.574 nan 8.370 nan 0.000 0.467 255 A N -0.481 122.324 122.820 -0.025 0.000 2.125 255 A HA -0.047 5.999 4.320 2.876 0.000 0.219 255 A C 0.247 177.440 177.584 -0.652 0.000 1.156 255 A CA 0.668 52.497 52.037 -0.346 0.000 0.671 255 A CB -0.269 18.454 19.000 -0.461 0.000 0.794 255 A HN 0.150 nan 8.150 nan 0.000 0.459 256 F N 0.666 120.690 119.950 0.124 0.000 2.676 256 F HA 0.342 4.883 4.527 0.023 0.000 0.371 256 F C -2.437 173.398 175.800 0.058 0.000 1.141 256 F CA -2.949 55.094 58.000 0.072 0.000 1.133 256 F CB 1.416 40.428 39.000 0.021 0.000 1.376 256 F HN -0.023 nan 8.300 nan 0.000 0.491 257 P HA 0.585 nan 4.420 nan 0.000 0.278 257 P C -0.070 177.288 177.300 0.096 0.000 1.238 257 P CA -0.033 63.129 63.100 0.103 0.000 0.794 257 P CB 2.038 33.773 31.700 0.059 0.000 0.955 258 G N 1.097 109.940 108.800 0.071 0.000 2.312 258 G HA2 0.104 5.789 3.960 2.876 0.000 0.347 258 G HA3 0.104 5.789 3.960 2.876 0.000 0.347 258 G C -1.476 173.446 174.900 0.037 0.000 1.564 258 G CA -0.712 44.417 45.100 0.049 0.000 0.981 258 G HN 0.407 nan 8.290 nan 0.000 0.678 259 E N 0.585 120.799 120.200 0.023 0.000 2.277 259 E HA 0.527 6.602 4.350 2.876 0.000 0.274 259 E C -2.159 174.446 176.600 0.007 0.000 1.022 259 E CA -1.523 54.886 56.400 0.016 0.000 0.853 259 E CB 1.459 31.166 29.700 0.012 0.000 1.086 259 E HN 0.244 nan 8.360 nan 0.000 0.397 260 P HA 0.099 nan 4.420 nan 0.000 0.274 260 P C -0.688 176.610 177.300 -0.002 0.000 1.246 260 P CA -0.306 62.791 63.100 -0.004 0.000 0.795 260 P CB 0.559 32.257 31.700 -0.004 0.000 1.006 261 D N 1.433 121.831 120.400 -0.003 0.000 2.345 261 D HA 0.045 6.411 4.640 2.876 0.000 0.247 261 D C 1.231 177.529 176.300 -0.003 0.000 1.108 261 D CA -0.167 53.833 54.000 -0.001 0.000 0.894 261 D CB 0.659 41.460 40.800 0.002 0.000 1.203 261 D HN 0.127 nan 8.370 nan 0.000 0.430 262 K N 0.858 121.256 120.400 -0.002 0.000 2.074 262 K HA -0.130 5.916 4.320 2.876 0.000 0.209 262 K C 0.443 177.038 176.600 -0.008 0.000 1.048 262 K CA 1.197 57.481 56.287 -0.005 0.000 0.926 262 K CB 0.048 32.545 32.500 -0.004 0.000 0.713 262 K HN 0.612 nan 8.250 nan 0.000 0.444 263 E N -0.527 119.670 120.200 -0.006 0.000 2.311 263 E HA 0.205 6.280 4.350 2.876 0.000 0.281 263 E C -1.271 175.326 176.600 -0.005 0.000 0.905 263 E CA -0.255 56.139 56.400 -0.010 0.000 0.778 263 E CB 1.115 30.808 29.700 -0.011 0.000 1.240 263 E HN -0.080 nan 8.360 nan 0.000 0.410 264 L N 4.543 125.762 121.223 -0.006 0.000 2.456 264 L HA 0.195 6.261 4.340 2.876 0.000 0.277 264 L C 0.618 177.492 176.870 0.007 0.000 1.124 264 L CA -0.013 54.832 54.840 0.007 0.000 0.880 264 L CB 0.059 42.126 42.059 0.013 0.000 1.192 264 L HN 0.515 nan 8.230 nan 0.000 0.463 265 N N 6.385 125.093 118.700 0.013 0.000 2.416 265 N HA 0.075 6.541 4.740 2.876 0.000 0.265 265 N C -1.335 174.188 175.510 0.021 0.000 1.195 265 N CA -1.300 51.757 53.050 0.012 0.000 0.943 265 N CB 1.131 39.625 38.487 0.011 0.000 1.115 265 N HN 0.382 nan 8.380 nan 0.000 0.481 266 P HA -0.207 nan 4.420 nan 0.000 0.216 266 P C 0.343 177.662 177.300 0.033 0.000 1.150 266 P CA 1.512 64.627 63.100 0.026 0.000 0.843 266 P CB 0.191 31.896 31.700 0.009 0.000 0.787 267 K N -0.236 120.177 120.400 0.022 0.000 2.280 267 K HA -0.076 5.970 4.320 2.876 0.000 0.202 267 K C 1.804 178.419 176.600 0.025 0.000 1.047 267 K CA 0.866 57.166 56.287 0.021 0.000 0.942 267 K CB -0.129 32.379 32.500 0.014 0.000 0.739 267 K HN 0.118 nan 8.250 nan 0.000 0.457 268 K N 1.337 121.754 120.400 0.028 0.000 2.404 268 K HA -0.004 6.041 4.320 2.876 0.000 0.194 268 K C -0.122 176.501 176.600 0.038 0.000 1.023 268 K CA 0.256 56.560 56.287 0.028 0.000 1.094 268 K CB 0.073 32.587 32.500 0.023 0.000 0.841 268 K HN 0.264 nan 8.250 nan 0.000 0.523 269 K N 1.092 121.525 120.400 0.055 0.000 3.602 269 K HA -0.192 5.854 4.320 2.876 0.000 0.274 269 K C 0.596 177.243 176.600 0.078 0.000 0.864 269 K CA 0.445 56.780 56.287 0.080 0.000 0.682 269 K CB -1.616 30.924 32.500 0.066 0.000 1.576 269 K HN -0.014 nan 8.250 nan 0.000 0.447 270 I N 0.078 120.701 120.570 0.088 0.000 2.353 270 I HA -0.203 5.693 4.170 2.876 0.000 0.248 270 I C 2.389 178.564 176.117 0.096 0.000 1.119 270 I CA 1.421 62.762 61.300 0.068 0.000 1.417 270 I CB -1.079 36.956 38.000 0.059 0.000 1.078 270 I HN 0.700 nan 8.210 nan 0.000 0.421 271 W N 2.474 123.762 121.300 -0.019 0.000 2.388 271 W HA -0.222 6.160 4.660 2.870 0.000 0.294 271 W C 2.147 178.671 176.519 0.008 0.000 1.212 271 W CA 1.437 58.774 57.345 -0.013 0.000 1.271 271 W CB -0.142 29.314 29.460 -0.006 0.000 1.126 271 W HN 0.285 nan 8.180 nan 0.000 0.535 272 E N 0.386 120.599 120.200 0.022 0.000 2.204 272 E HA -0.265 5.811 4.350 2.876 0.000 0.195 272 E C 2.089 178.604 176.600 -0.141 0.000 0.990 272 E CA 1.543 57.903 56.400 -0.068 0.000 0.821 272 E CB -0.206 29.530 29.700 0.060 0.000 0.750 272 E HN 0.463 nan 8.360 nan 0.000 0.477 273 Q N -0.541 119.193 119.800 -0.110 0.000 2.354 273 Q HA 0.057 6.122 4.340 2.876 0.000 0.203 273 Q C 2.018 177.938 176.000 -0.132 0.000 0.933 273 Q CA 0.450 56.195 55.803 -0.097 0.000 0.901 273 Q CB 0.423 29.131 28.738 -0.050 0.000 1.007 273 Q HN 0.393 nan 8.270 nan 0.000 0.495 274 I N 0.321 120.766 120.570 -0.210 0.000 2.494 274 I HA -0.180 5.716 4.170 2.876 0.000 0.250 274 I C 2.530 178.464 176.117 -0.304 0.000 1.112 274 I CA 0.405 61.582 61.300 -0.206 0.000 1.438 274 I CB -0.184 37.656 38.000 -0.267 0.000 1.111 274 I HN 0.170 nan 8.210 nan 0.000 0.431 275 Q N 1.740 121.141 119.800 -0.665 0.000 2.182 275 Q HA -0.238 5.828 4.340 2.876 0.000 0.213 275 Q C -0.649 175.177 176.000 -0.291 0.000 1.000 275 Q CA 2.373 57.734 55.803 -0.736 0.000 0.889 275 Q CB -1.364 26.804 28.738 -0.950 0.000 0.932 275 Q HN 0.324 nan 8.270 nan 0.000 0.415 276 P HA -0.047 nan 4.420 nan 0.000 0.226 276 P C 0.198 177.470 177.300 -0.046 0.000 1.153 276 P CA 1.105 64.142 63.100 -0.105 0.000 0.777 276 P CB -0.030 31.608 31.700 -0.102 0.000 0.794 277 D N -1.325 119.055 120.400 -0.033 0.000 2.349 277 D HA 0.099 6.465 4.640 2.876 0.000 0.214 277 D C 0.453 176.824 176.300 0.118 0.000 1.063 277 D CA 0.262 54.249 54.000 -0.021 0.000 0.847 277 D CB 0.268 40.914 40.800 -0.256 0.000 0.933 277 D HN 0.223 nan 8.370 nan 0.000 0.513 278 L N 2.949 124.251 121.223 0.131 0.000 2.261 278 L HA 0.244 6.310 4.340 2.876 0.000 0.289 278 L C 0.091 177.050 176.870 0.147 0.000 1.059 278 L CA -0.205 54.729 54.840 0.157 0.000 0.816 278 L CB 0.453 42.593 42.059 0.134 0.000 1.191 278 L HN 0.086 nan 8.230 nan 0.000 0.431 279 H N 0.844 119.933 119.070 0.032 0.000 3.037 279 H HA 0.410 6.694 4.556 2.879 0.000 0.355 279 H C -0.948 174.358 175.328 -0.037 0.000 1.263 279 H CA -0.931 55.110 56.048 -0.011 0.000 1.129 279 H CB 1.383 31.134 29.762 -0.018 0.000 1.861 279 H HN 0.393 nan 8.280 nan 0.000 0.546 280 T N 0.305 114.867 114.554 0.013 0.000 2.909 280 T HA 0.272 6.348 4.350 2.876 0.000 0.286 280 T C 0.561 175.305 174.700 0.073 0.000 1.002 280 T CA -0.799 61.270 62.100 -0.052 0.000 1.074 280 T CB 1.137 69.980 68.868 -0.041 0.000 0.984 280 T HN 0.717 nan 8.240 nan 0.000 0.495 281 N N 1.018 119.740 118.700 0.035 0.000 2.443 281 N HA 0.142 6.607 4.740 2.876 0.000 0.294 281 N C 0.680 176.226 175.510 0.060 0.000 1.289 281 N CA -0.553 52.554 53.050 0.096 0.000 0.966 281 N CB -0.309 38.218 38.487 0.066 0.000 1.122 281 N HN 0.665 nan 8.380 nan 0.000 0.569 282 D N -1.387 119.044 120.400 0.052 0.000 2.221 282 D HA -0.132 6.234 4.640 2.876 0.000 0.204 282 D C 0.377 176.689 176.300 0.021 0.000 0.982 282 D CA 1.183 55.202 54.000 0.032 0.000 0.857 282 D CB 0.065 40.881 40.800 0.027 0.000 0.934 282 D HN 0.660 nan 8.370 nan 0.000 0.475 283 E N -1.404 118.807 120.200 0.019 0.000 2.419 283 E HA 0.178 6.254 4.350 2.876 0.000 0.190 283 E C 0.332 176.934 176.600 0.004 0.000 1.040 283 E CA -0.144 56.263 56.400 0.011 0.000 0.900 283 E CB 0.228 29.936 29.700 0.013 0.000 1.054 283 E HN 0.262 nan 8.360 nan 0.000 0.462 284 C N -0.413 118.888 119.300 0.001 0.000 4.593 284 C HA -0.151 6.035 4.460 2.876 0.000 0.263 284 C C 0.891 175.861 174.990 -0.034 0.000 1.378 284 C CA -0.220 58.791 59.018 -0.013 0.000 1.666 284 C CB -2.554 25.180 27.740 -0.010 0.000 1.603 284 C HN 0.249 nan 8.230 nan 0.000 0.704 285 V N 1.212 121.108 119.914 -0.030 0.000 2.555 285 V HA 0.509 6.355 4.120 2.876 0.000 0.286 285 V C 0.942 176.968 176.094 -0.114 0.000 1.044 285 V CA 0.718 62.989 62.300 -0.049 0.000 1.026 285 V CB 1.303 33.120 31.823 -0.010 0.000 0.981 285 V HN 0.684 nan 8.190 nan 0.000 0.480 286 A N 4.558 127.246 122.820 -0.220 0.000 2.450 286 A HA 0.620 6.665 4.320 2.876 0.000 0.255 286 A C 0.534 177.907 177.584 -0.351 0.000 1.096 286 A CA 0.390 52.123 52.037 -0.506 0.000 0.778 286 A CB 0.154 18.536 19.000 -1.030 0.000 1.031 286 A HN 1.117 nan 8.150 nan 0.000 0.494 287 T N -0.661 113.743 114.554 -0.250 0.000 2.812 287 T HA 0.577 6.653 4.350 2.876 0.000 0.294 287 T C -1.235 173.613 174.700 0.247 0.000 1.159 287 T CA -0.495 61.690 62.100 0.141 0.000 1.008 287 T CB 1.318 70.154 68.868 -0.054 0.000 1.289 287 T HN 1.036 nan 8.240 nan 0.000 0.514 288 Y N 1.101 121.515 120.300 0.189 0.000 2.332 288 Y HA 0.523 6.766 4.550 2.820 0.000 0.326 288 Y C 0.286 176.192 175.900 0.011 0.000 0.978 288 Y CA -1.020 57.076 58.100 -0.007 0.000 1.205 288 Y CB 0.772 39.045 38.460 -0.311 0.000 1.131 288 Y HN 1.019 nan 8.280 nan 0.000 0.462 289 K N 4.924 125.063 120.400 -0.433 0.000 3.077 289 K HA -0.231 5.815 4.320 2.876 0.000 0.264 289 K C 0.986 177.585 176.600 -0.003 0.000 1.008 289 K CA 1.036 57.179 56.287 -0.240 0.000 0.740 289 K CB -1.461 30.774 32.500 -0.441 0.000 1.273 289 K HN 1.383 nan 8.250 nan 0.000 0.477 290 G N -1.427 107.389 108.800 0.026 0.000 2.212 290 G HA2 -0.343 5.343 3.960 2.876 0.000 0.266 290 G HA3 -0.343 5.343 3.960 2.876 0.000 0.266 290 G C 0.196 175.172 174.900 0.126 0.000 0.978 290 G CA 0.277 45.426 45.100 0.082 0.000 0.632 290 G HN 0.298 nan 8.290 nan 0.000 0.537 291 V N 2.611 122.655 119.914 0.216 0.000 2.385 291 V HA 0.406 6.252 4.120 2.876 0.000 0.269 291 V C -1.538 174.830 176.094 0.457 0.000 1.043 291 V CA -1.519 60.988 62.300 0.345 0.000 0.906 291 V CB 1.374 33.510 31.823 0.521 0.000 0.995 291 V HN 0.099 nan 8.190 nan 0.000 0.467 292 P HA 0.053 nan 4.420 nan 0.000 0.266 292 P C -0.509 177.014 177.300 0.372 0.000 1.195 292 P CA -0.160 63.119 63.100 0.299 0.000 0.768 292 P CB 0.213 32.001 31.700 0.147 0.000 0.838 293 F N 2.505 122.509 119.950 0.091 0.000 2.494 293 F HA 0.165 6.434 4.527 2.903 0.000 0.369 293 F C 1.271 176.985 175.800 -0.142 0.000 1.098 293 F CA 0.230 58.206 58.000 -0.040 0.000 1.154 293 F CB -0.391 38.654 39.000 0.076 0.000 1.103 293 F HN 0.281 nan 8.300 nan 0.000 0.549 294 E N 2.503 122.600 120.200 -0.171 0.000 2.256 294 E HA 0.544 6.620 4.350 2.876 0.000 0.267 294 E C -1.661 174.866 176.600 -0.121 0.000 0.892 294 E CA -0.721 55.615 56.400 -0.106 0.000 0.775 294 E CB 2.160 31.792 29.700 -0.114 0.000 1.207 294 E HN 0.269 nan 8.360 nan 0.000 0.420 295 V N 4.958 124.840 119.914 -0.054 0.000 2.311 295 V HA 0.194 6.039 4.120 2.876 0.000 0.275 295 V C -0.071 175.998 176.094 -0.042 0.000 1.022 295 V CA -0.690 61.582 62.300 -0.047 0.000 0.830 295 V CB 0.933 32.746 31.823 -0.017 0.000 1.012 295 V HN 0.650 nan 8.190 nan 0.000 0.452 296 K N 3.688 124.057 120.400 -0.052 0.000 2.473 296 K HA 0.172 6.218 4.320 2.876 0.000 0.277 296 K C 1.312 177.898 176.600 -0.023 0.000 1.052 296 K CA 1.115 57.380 56.287 -0.038 0.000 1.114 296 K CB 0.065 32.542 32.500 -0.037 0.000 0.869 296 K HN 1.109 nan 8.250 nan 0.000 0.481 297 G N 2.918 111.708 108.800 -0.017 0.000 2.176 297 G HA2 -0.307 5.378 3.960 2.876 0.000 0.253 297 G HA3 -0.307 5.378 3.960 2.876 0.000 0.253 297 G C 0.621 175.516 174.900 -0.008 0.000 0.979 297 G CA 0.599 45.693 45.100 -0.011 0.000 0.641 297 G HN 0.657 nan 8.290 nan 0.000 0.530 298 K N -0.970 119.425 120.400 -0.008 0.000 2.485 298 K HA 0.530 6.575 4.320 2.876 0.000 0.200 298 K C 1.145 177.745 176.600 -0.001 0.000 1.352 298 K CA 0.566 56.851 56.287 -0.004 0.000 0.953 298 K CB 1.403 33.901 32.500 -0.004 0.000 1.387 298 K HN 1.234 nan 8.250 nan 0.000 0.512 299 G N 0.949 109.749 108.800 -0.001 0.000 2.350 299 G HA2 0.149 5.834 3.960 2.876 0.000 0.282 299 G HA3 0.149 5.834 3.960 2.876 0.000 0.282 299 G C -1.626 173.280 174.900 0.010 0.000 1.314 299 G CA -0.471 44.631 45.100 0.005 0.000 0.915 299 G HN 0.105 nan 8.290 nan 0.000 0.499 300 V N -2.559 117.367 119.914 0.020 0.000 2.881 300 V HA 0.806 6.651 4.120 2.876 0.000 0.316 300 V C 0.554 176.674 176.094 0.043 0.000 1.070 300 V CA -1.021 61.302 62.300 0.039 0.000 0.976 300 V CB 1.140 32.989 31.823 0.043 0.000 1.038 300 V HN 1.232 nan 8.190 nan 0.000 0.446 301 C N 3.375 122.718 119.300 0.071 0.000 2.405 301 C HA 0.914 7.100 4.460 2.876 0.000 0.365 301 C C 0.452 175.428 174.990 -0.024 0.000 1.233 301 C CA -0.369 58.676 59.018 0.045 0.000 2.230 301 C CB 0.295 28.101 27.740 0.111 0.000 2.443 301 C HN 1.195 nan 8.230 nan 0.000 0.556 302 R N 1.436 121.917 120.500 -0.031 0.000 2.734 302 R HA 0.824 6.890 4.340 2.876 0.000 0.271 302 R C -1.094 175.180 176.300 -0.043 0.000 1.021 302 R CA -0.596 55.474 56.100 -0.050 0.000 0.893 302 R CB 1.097 31.382 30.300 -0.025 0.000 1.244 302 R HN 0.669 nan 8.270 nan 0.000 0.464 303 A N 0.855 123.648 122.820 -0.046 0.000 2.252 303 A HA 0.301 6.347 4.320 2.876 0.000 0.305 303 A C 0.216 177.790 177.584 -0.017 0.000 1.097 303 A CA -0.617 51.402 52.037 -0.031 0.000 0.849 303 A CB 1.013 19.993 19.000 -0.033 0.000 1.142 303 A HN 0.849 nan 8.150 nan 0.000 0.499 304 Q N -0.436 119.358 119.800 -0.010 0.000 2.062 304 Q HA -0.003 6.063 4.340 2.876 0.000 0.196 304 Q C 1.578 177.576 176.000 -0.002 0.000 0.967 304 Q CA 2.426 58.227 55.803 -0.004 0.000 0.832 304 Q CB -0.041 28.697 28.738 0.000 0.000 0.899 304 Q HN 0.944 nan 8.270 nan 0.000 0.442 305 T N -4.448 110.104 114.554 -0.002 0.000 3.080 305 T HA 0.342 6.417 4.350 2.876 0.000 0.280 305 T C 0.371 175.071 174.700 -0.000 0.000 0.926 305 T CA -0.312 61.788 62.100 0.000 0.000 0.883 305 T CB 0.142 69.012 68.868 0.004 0.000 1.194 305 T HN -0.066 nan 8.240 nan 0.000 0.541 306 M N 4.049 123.646 119.600 -0.004 0.000 2.264 306 M HA 0.396 6.602 4.480 2.876 0.000 0.340 306 M C -0.020 176.280 176.300 -0.001 0.000 1.420 306 M CA -0.396 54.902 55.300 -0.003 0.000 1.254 306 M CB 0.586 33.182 32.600 -0.008 0.000 1.575 306 M HN 0.386 nan 8.290 nan 0.000 0.452 307 S N 2.445 118.148 115.700 0.006 0.000 2.608 307 S HA 0.436 6.631 4.470 2.876 0.000 0.291 307 S C 0.482 175.097 174.600 0.024 0.000 1.146 307 S CA -0.941 57.267 58.200 0.014 0.000 1.043 307 S CB 1.115 64.323 63.200 0.013 0.000 1.037 307 S HN 0.778 nan 8.310 nan 0.000 0.520 308 N N 0.453 119.180 118.700 0.045 0.000 2.708 308 N HA -0.147 6.319 4.740 2.876 0.000 0.251 308 N C -0.798 174.736 175.510 0.041 0.000 1.017 308 N CA 1.023 54.105 53.050 0.054 0.000 0.742 308 N CB -1.608 36.889 38.487 0.018 0.000 0.943 308 N HN 0.618 nan 8.380 nan 0.000 0.539 309 S N -0.985 114.748 115.700 0.055 0.000 2.638 309 S HA 0.732 6.927 4.470 2.876 0.000 0.298 309 S C 1.051 175.694 174.600 0.072 0.000 1.111 309 S CA -0.343 57.882 58.200 0.043 0.000 1.027 309 S CB 2.159 65.373 63.200 0.024 0.000 1.064 309 S HN 0.409 nan 8.310 nan 0.000 0.525 310 G N 0.404 109.238 108.800 0.056 0.000 2.537 310 G HA2 0.598 6.283 3.960 2.876 0.000 0.273 310 G HA3 0.598 6.283 3.960 2.876 0.000 0.273 310 G C -0.797 174.151 174.900 0.081 0.000 1.189 310 G CA -0.506 44.636 45.100 0.070 0.000 0.881 310 G HN 0.618 nan 8.290 nan 0.000 0.535 311 I N 0.697 121.329 120.570 0.103 0.000 2.436 311 I HA 0.398 6.294 4.170 2.876 0.000 0.289 311 I C -0.139 176.126 176.117 0.246 0.000 1.010 311 I CA -0.519 60.873 61.300 0.152 0.000 1.098 311 I CB 1.985 40.070 38.000 0.142 0.000 1.266 311 I HN 0.439 nan 8.210 nan 0.000 0.434 312 K N 5.699 126.281 120.400 0.303 0.000 2.469 312 K HA 0.634 6.680 4.320 2.876 0.000 0.268 312 K C -0.725 176.078 176.600 0.338 0.000 1.027 312 K CA -0.790 55.702 56.287 0.342 0.000 0.893 312 K CB 2.181 34.782 32.500 0.168 0.000 1.460 312 K HN 0.450 nan 8.250 nan 0.000 0.449 313 L N -2.427 118.840 121.223 0.074 0.000 3.519 313 L HA 0.502 6.567 4.340 2.876 0.000 0.323 313 L C 0.426 177.190 176.870 -0.177 0.000 1.289 313 L CA 0.145 55.035 54.840 0.083 0.000 1.039 313 L CB 0.698 42.752 42.059 -0.008 0.000 1.438 313 L HN 0.854 nan 8.230 nan 0.000 0.619 314 E N -1.613 118.172 120.200 -0.692 0.000 3.407 314 E HA 0.080 6.156 4.350 2.876 0.000 0.276 314 E C 1.436 177.732 176.600 -0.507 0.000 1.206 314 E CA 0.016 56.139 56.400 -0.462 0.000 1.953 314 E CB -0.104 29.425 29.700 -0.284 0.000 2.046 314 E HN 0.268 nan 8.360 nan 0.000 0.950 315 H N 1.582 120.454 119.070 -0.329 0.000 2.505 315 H HA -0.182 6.099 4.556 2.874 0.000 0.295 315 H C 1.090 176.334 175.328 -0.138 0.000 1.121 315 H CA 1.790 57.752 56.048 -0.143 0.000 1.217 315 H CB -0.182 29.548 29.762 -0.054 0.000 1.357 315 H HN 0.364 nan 8.280 nan 0.000 0.533 316 H N -0.261 118.776 119.070 -0.055 0.000 2.483 316 H HA -0.214 6.067 4.556 2.875 0.000 0.281 316 H C 1.390 176.470 175.328 -0.414 0.000 1.127 316 H CA 2.049 57.898 56.048 -0.333 0.000 1.093 316 H CB -0.544 28.860 29.762 -0.597 0.000 1.332 316 H HN 0.752 nan 8.280 nan 0.000 0.495 317 H N -2.216 116.989 119.070 0.225 0.000 3.046 317 H HA 0.228 6.511 4.556 2.878 0.000 0.262 317 H C 0.164 175.342 175.328 -0.250 0.000 1.044 317 H CA -0.136 55.937 56.048 0.042 0.000 1.209 317 H CB 0.632 30.430 29.762 0.060 0.000 1.507 317 H HN 0.294 nan 8.280 nan 0.000 0.507 318 H N -0.632 118.485 119.070 0.080 0.000 2.797 318 H HA 0.281 6.563 4.556 2.875 0.000 0.372 318 H C -0.061 175.253 175.328 -0.024 0.000 1.168 318 H CA -0.896 55.139 56.048 -0.023 0.000 1.163 318 H CB 0.820 30.620 29.762 0.062 0.000 1.778 318 H HN 0.164 nan 8.280 nan 0.000 0.551 319 H N 0.000 119.178 119.070 0.180 0.000 2.539 319 H HA 0.000 6.281 4.556 2.875 0.000 0.296 319 H CA 0.000 56.099 56.048 0.085 0.000 1.023 319 H CB 0.000 29.799 29.762 0.061 0.000 1.292 319 H HN 0.000 nan 8.280 nan 0.000 0.496