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 2qld_1_A DATA FIRST_RESID 162 DATA SEQUENCE PPVTHDLRVS LEEIYSGCTK KMKISHKRLN PDGKSIRNED KILTIEVKKG DATA SEQUENCE WKEGTKITFP KEGDQTXXXI PADIVFVLKD KPHNIFKRDG SDVIYPARIS DATA SEQUENCE LREALCGCTV NVPTLDGRTI PVVFKDVIRP GMRRKVPGEG LPLPKTPEKR DATA SEQUENCE GDLIIEFEVI FPERIPQTSR TVLE 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 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P C 0.000 177.296 177.300 -0.007 0.000 1.155 162 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 162 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 163 P HA 0.261 nan 4.420 nan 0.000 0.272 163 P C -0.598 176.686 177.300 -0.026 0.000 1.254 163 P CA -0.027 63.066 63.100 -0.013 0.000 0.795 163 P CB 1.310 33.002 31.700 -0.013 0.000 1.022 164 V N -0.144 119.748 119.914 -0.036 0.000 2.686 164 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 164 V C 0.239 176.271 176.094 -0.103 0.000 1.065 164 V CA -0.551 61.712 62.300 -0.061 0.000 0.894 164 V CB 1.867 33.674 31.823 -0.027 0.000 1.004 164 V HN 0.822 nan 8.190 nan 0.000 0.424 165 T N 0.581 115.043 114.554 -0.155 0.000 2.859 165 T HA 0.701 5.051 4.350 -0.000 0.000 0.281 165 T C -0.732 173.780 174.700 -0.314 0.000 1.005 165 T CA -0.625 61.370 62.100 -0.174 0.000 1.025 165 T CB 1.450 70.248 68.868 -0.117 0.000 0.977 165 T HN 0.656 nan 8.240 nan 0.000 0.458 166 H N 1.442 120.416 119.070 -0.160 0.000 2.877 166 H HA 0.311 4.867 4.556 -0.000 0.000 0.347 166 H C -1.130 174.286 175.328 0.147 0.000 1.042 166 H CA -0.571 55.443 56.048 -0.056 0.000 1.276 166 H CB 1.924 31.570 29.762 -0.193 0.000 1.681 166 H HN 0.718 nan 8.280 nan 0.000 0.521 167 D N 2.433 122.991 120.400 0.264 0.000 2.382 167 D HA 0.135 4.775 4.640 -0.000 0.000 0.245 167 D C 0.161 176.637 176.300 0.293 0.000 1.120 167 D CA -0.064 54.076 54.000 0.233 0.000 0.890 167 D CB 1.372 42.257 40.800 0.141 0.000 1.201 167 D HN 0.210 nan 8.370 nan 0.000 0.433 168 L N 2.711 124.070 121.223 0.227 0.000 2.353 168 L HA 0.316 4.656 4.340 -0.000 0.000 0.270 168 L C -0.600 176.328 176.870 0.097 0.000 1.003 168 L CA -0.829 54.095 54.840 0.140 0.000 0.862 168 L CB 0.457 42.589 42.059 0.122 0.000 1.221 168 L HN 0.153 nan 8.230 nan 0.000 0.430 169 R N 3.701 124.243 120.500 0.071 0.000 2.351 169 R HA 0.291 4.631 4.340 -0.000 0.000 0.318 169 R C -0.928 175.403 176.300 0.052 0.000 1.055 169 R CA -0.129 56.009 56.100 0.063 0.000 0.968 169 R CB 0.971 31.303 30.300 0.052 0.000 0.974 169 R HN 0.318 nan 8.270 nan 0.000 0.439 170 V N 2.610 122.563 119.914 0.065 0.000 2.483 170 V HA 0.117 4.237 4.120 -0.000 0.000 0.297 170 V C 0.555 176.692 176.094 0.071 0.000 1.027 170 V CA -0.836 61.500 62.300 0.060 0.000 0.855 170 V CB 1.878 33.741 31.823 0.068 0.000 0.995 170 V HN 0.894 nan 8.190 nan 0.000 0.424 171 S N 4.564 120.306 115.700 0.070 0.000 2.566 171 S HA 0.101 4.571 4.470 -0.000 0.000 0.280 171 S C 1.076 175.727 174.600 0.085 0.000 1.343 171 S CA 0.087 58.344 58.200 0.096 0.000 1.036 171 S CB 0.677 63.935 63.200 0.097 0.000 0.866 171 S HN 0.702 nan 8.310 nan 0.000 0.526 172 L N 2.219 123.495 121.223 0.089 0.000 2.141 172 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 172 L C 2.251 179.126 176.870 0.008 0.000 1.094 172 L CA 1.909 56.755 54.840 0.010 0.000 0.763 172 L CB -0.706 41.277 42.059 -0.126 0.000 0.908 172 L HN 0.850 nan 8.230 nan 0.000 0.437 173 E N -0.357 119.863 120.200 0.033 0.000 2.152 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 173 E C 2.045 178.716 176.600 0.117 0.000 0.983 173 E CA 1.071 57.520 56.400 0.082 0.000 0.818 173 E CB -0.096 29.654 29.700 0.083 0.000 0.758 173 E HN 0.553 nan 8.360 nan 0.000 0.467 174 E N 0.325 120.567 120.200 0.069 0.000 2.077 174 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 174 E C 1.947 178.552 176.600 0.008 0.000 0.989 174 E CA 0.823 57.242 56.400 0.032 0.000 0.800 174 E CB -0.100 29.614 29.700 0.023 0.000 0.746 174 E HN 0.325 nan 8.360 nan 0.000 0.452 175 I N 0.402 120.992 120.570 0.033 0.000 2.761 175 I HA -0.203 3.967 4.170 -0.000 0.000 0.261 175 I C 2.224 178.353 176.117 0.020 0.000 1.198 175 I CA 0.498 61.807 61.300 0.016 0.000 1.482 175 I CB -0.084 37.948 38.000 0.053 0.000 1.100 175 I HN 0.130 nan 8.210 nan 0.000 0.445 176 Y N 1.709 121.966 120.300 -0.072 0.000 2.184 176 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 176 Y C 2.738 178.589 175.900 -0.080 0.000 1.129 176 Y CA 1.830 59.881 58.100 -0.082 0.000 1.144 176 Y CB -0.259 38.147 38.460 -0.090 0.000 0.995 176 Y HN 0.166 nan 8.280 nan 0.000 0.513 177 S N -0.722 114.833 115.700 -0.242 0.000 2.483 177 S HA 0.454 4.924 4.470 -0.000 0.000 0.221 177 S C 1.003 175.469 174.600 -0.223 0.000 1.030 177 S CA 0.332 58.343 58.200 -0.315 0.000 0.925 177 S CB -0.239 62.881 63.200 -0.135 0.000 0.795 177 S HN 0.973 nan 8.310 nan 0.000 0.511 178 G N 0.224 108.920 108.800 -0.173 0.000 2.675 178 G HA2 0.146 4.106 3.960 -0.000 0.000 0.686 178 G HA3 0.146 4.106 3.960 -0.000 0.000 0.686 178 G C -0.429 174.382 174.900 -0.148 0.000 1.215 178 G CA -0.647 44.329 45.100 -0.206 0.000 0.777 178 G HN 1.757 nan 8.290 nan 0.000 0.638 179 C N -0.912 118.297 119.300 -0.151 0.000 3.318 179 C HA 0.944 5.404 4.460 -0.000 0.000 0.322 179 C C 0.182 175.114 174.990 -0.098 0.000 1.398 179 C CA -0.044 58.914 59.018 -0.100 0.000 1.339 179 C CB 1.486 29.189 27.740 -0.061 0.000 1.668 179 C HN 1.515 nan 8.230 nan 0.000 0.462 180 T N 1.884 116.398 114.554 -0.067 0.000 2.771 180 T HA 0.561 4.911 4.350 -0.000 0.000 0.281 180 T C -0.687 173.985 174.700 -0.048 0.000 0.982 180 T CA -0.209 61.858 62.100 -0.054 0.000 0.978 180 T CB 0.856 69.700 68.868 -0.041 0.000 0.930 180 T HN 0.744 nan 8.240 nan 0.000 0.447 181 K N 2.675 123.045 120.400 -0.051 0.000 2.502 181 K HA 0.355 4.675 4.320 -0.000 0.000 0.254 181 K C -0.735 175.812 176.600 -0.089 0.000 0.947 181 K CA -0.672 55.573 56.287 -0.069 0.000 0.834 181 K CB 1.048 33.500 32.500 -0.079 0.000 1.112 181 K HN 0.407 nan 8.250 nan 0.000 0.427 182 K N 4.228 124.578 120.400 -0.085 0.000 2.240 182 K HA 0.378 4.698 4.320 -0.000 0.000 0.271 182 K C -0.426 176.091 176.600 -0.139 0.000 1.018 182 K CA -0.683 55.548 56.287 -0.093 0.000 0.874 182 K CB 1.190 33.658 32.500 -0.053 0.000 1.098 182 K HN 0.275 nan 8.250 nan 0.000 0.458 183 M N 2.569 122.041 119.600 -0.213 0.000 2.300 183 M HA 0.265 4.744 4.480 -0.000 0.000 0.348 183 M C -0.156 176.047 176.300 -0.161 0.000 1.151 183 M CA -0.591 54.568 55.300 -0.235 0.000 1.046 183 M CB 1.293 33.624 32.600 -0.449 0.000 1.647 183 M HN 0.422 nan 8.290 nan 0.000 0.451 184 K N 4.166 124.492 120.400 -0.123 0.000 2.263 184 K HA 0.665 4.985 4.320 -0.000 0.000 0.272 184 K C -1.320 175.207 176.600 -0.121 0.000 1.033 184 K CA -0.217 56.005 56.287 -0.108 0.000 0.884 184 K CB 0.800 33.250 32.500 -0.083 0.000 1.107 184 K HN 0.708 nan 8.250 nan 0.000 0.460 185 I N 1.243 121.725 120.570 -0.147 0.000 3.133 185 I HA 0.291 4.460 4.170 -0.000 0.000 0.311 185 I C -0.383 175.603 176.117 -0.219 0.000 1.072 185 I CA -1.171 60.026 61.300 -0.172 0.000 1.015 185 I CB 2.190 40.090 38.000 -0.167 0.000 1.233 185 I HN 0.523 nan 8.210 nan 0.000 0.473 186 S N 1.298 116.881 115.700 -0.195 0.000 2.733 186 S HA 0.542 5.012 4.470 -0.000 0.000 0.294 186 S C -0.926 173.608 174.600 -0.111 0.000 1.149 186 S CA -0.605 57.477 58.200 -0.196 0.000 1.034 186 S CB 0.180 63.325 63.200 -0.091 0.000 1.015 186 S HN 0.708 nan 8.310 nan 0.000 0.486 187 H N 2.103 121.170 119.070 -0.005 0.000 2.960 187 H HA 0.790 5.346 4.556 -0.000 0.000 0.302 187 H C -0.993 174.337 175.328 0.004 0.000 1.515 187 H CA -1.106 54.943 56.048 0.001 0.000 1.431 187 H CB 0.231 29.995 29.762 0.004 0.000 1.890 187 H HN 0.259 nan 8.280 nan 0.000 0.762 188 K N 0.638 121.161 120.400 0.205 0.000 2.318 188 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 188 K C -0.630 175.966 176.600 -0.006 0.000 0.942 188 K CA -0.972 55.371 56.287 0.092 0.000 0.808 188 K CB 2.198 34.729 32.500 0.052 0.000 1.189 188 K HN 0.562 nan 8.250 nan 0.000 0.428 189 R N 2.374 122.877 120.500 0.004 0.000 2.502 189 R HA 0.200 4.540 4.340 -0.000 0.000 0.298 189 R C 0.852 177.147 176.300 -0.010 0.000 1.018 189 R CA -0.804 55.276 56.100 -0.033 0.000 0.899 189 R CB 1.121 31.398 30.300 -0.037 0.000 1.181 189 R HN 0.467 nan 8.270 nan 0.000 0.444 190 L N 3.041 124.254 121.223 -0.016 0.000 2.357 190 L HA -0.262 4.078 4.340 -0.000 0.000 0.220 190 L C -0.175 176.693 176.870 -0.003 0.000 1.123 190 L CA 1.587 56.423 54.840 -0.007 0.000 0.782 190 L CB -0.893 41.160 42.059 -0.010 0.000 0.910 190 L HN 0.972 nan 8.230 nan 0.000 0.442 191 N N -3.246 115.452 118.700 -0.003 0.000 5.150 191 N HA -0.238 4.502 4.740 -0.000 0.000 0.358 191 N C -2.366 173.144 175.510 0.001 0.000 1.135 191 N CA 0.700 53.750 53.050 0.001 0.000 2.772 191 N CB -2.016 36.474 38.487 0.006 0.000 0.496 191 N HN -0.004 nan 8.380 nan 0.000 0.799 192 P HA 0.052 nan 4.420 nan 0.000 0.248 192 P C -0.605 176.696 177.300 0.002 0.000 1.553 192 P CA 0.751 63.852 63.100 0.002 0.000 0.901 192 P CB -0.232 31.470 31.700 0.003 0.000 1.816 193 D N -1.397 119.003 120.400 0.001 0.000 2.315 193 D HA 0.095 4.735 4.640 -0.000 0.000 0.272 193 D C 1.477 177.778 176.300 0.001 0.000 1.238 193 D CA 0.861 54.862 54.000 0.001 0.000 1.160 193 D CB -0.063 40.738 40.800 0.002 0.000 1.780 193 D HN 0.182 nan 8.370 nan 0.000 0.484 194 G N 1.731 110.531 108.800 -0.000 0.000 2.159 194 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 194 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 194 G C 0.802 175.702 174.900 0.000 0.000 0.986 194 G CA 0.952 46.052 45.100 -0.001 0.000 0.651 194 G HN 0.344 nan 8.290 nan 0.000 0.523 195 K N -0.344 120.057 120.400 0.001 0.000 2.537 195 K HA 0.330 4.650 4.320 -0.000 0.000 0.216 195 K C 1.126 177.728 176.600 0.003 0.000 1.349 195 K CA 0.560 56.848 56.287 0.002 0.000 0.841 195 K CB 0.004 32.505 32.500 0.002 0.000 1.659 195 K HN 0.241 nan 8.250 nan 0.000 0.435 196 S N 1.594 117.296 115.700 0.004 0.000 2.563 196 S HA 0.186 4.656 4.470 -0.000 0.000 0.284 196 S C 0.254 174.858 174.600 0.007 0.000 1.331 196 S CA 0.042 58.246 58.200 0.006 0.000 1.047 196 S CB 0.329 63.533 63.200 0.006 0.000 0.859 196 S HN 0.236 nan 8.310 nan 0.000 0.514 197 I N 1.461 122.038 120.570 0.010 0.000 2.569 197 I HA 0.493 4.663 4.170 -0.000 0.000 0.296 197 I C 0.147 176.276 176.117 0.020 0.000 1.028 197 I CA -0.974 60.334 61.300 0.013 0.000 1.082 197 I CB 1.935 39.944 38.000 0.015 0.000 1.264 197 I HN 0.407 nan 8.210 nan 0.000 0.429 198 R N 2.819 123.334 120.500 0.026 0.000 2.541 198 R HA 0.349 4.689 4.340 -0.000 0.000 0.263 198 R C 0.556 176.887 176.300 0.051 0.000 1.112 198 R CA -0.038 56.084 56.100 0.037 0.000 1.170 198 R CB 0.547 30.873 30.300 0.043 0.000 1.167 198 R HN 0.543 nan 8.270 nan 0.000 0.582 199 N N 0.420 119.151 118.700 0.051 0.000 2.545 199 N HA -0.035 4.705 4.740 -0.000 0.000 0.190 199 N C -0.771 174.776 175.510 0.062 0.000 1.043 199 N CA 0.483 53.562 53.050 0.048 0.000 0.879 199 N CB -0.189 38.313 38.487 0.025 0.000 1.210 199 N HN 0.692 nan 8.380 nan 0.000 0.437 200 E N 2.120 122.359 120.200 0.065 0.000 3.699 200 E HA -0.188 4.162 4.350 -0.000 0.000 0.324 200 E C -0.874 175.715 176.600 -0.018 0.000 0.801 200 E CA 0.797 57.235 56.400 0.063 0.000 1.045 200 E CB 0.185 29.957 29.700 0.120 0.000 1.006 200 E HN 0.177 nan 8.360 nan 0.000 0.519 201 D N 2.392 122.732 120.400 -0.099 0.000 2.539 201 D HA 0.508 5.148 4.640 -0.000 0.000 0.280 201 D C -0.254 175.881 176.300 -0.276 0.000 1.208 201 D CA -0.507 53.342 54.000 -0.253 0.000 1.088 201 D CB 0.798 41.511 40.800 -0.144 0.000 1.149 201 D HN 0.442 nan 8.370 nan 0.000 0.596 202 K N 0.017 120.273 120.400 -0.240 0.000 2.584 202 K HA 0.302 4.622 4.320 -0.000 0.000 0.260 202 K C -1.527 175.017 176.600 -0.094 0.000 0.949 202 K CA -0.357 55.859 56.287 -0.117 0.000 0.888 202 K CB 1.406 33.862 32.500 -0.074 0.000 1.330 202 K HN 0.268 nan 8.250 nan 0.000 0.432 203 I N 6.113 126.657 120.570 -0.045 0.000 2.269 203 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 203 I C -0.318 175.784 176.117 -0.024 0.000 1.106 203 I CA -0.549 60.722 61.300 -0.049 0.000 1.248 203 I CB 0.378 38.360 38.000 -0.031 0.000 1.444 203 I HN 0.368 nan 8.210 nan 0.000 0.497 204 L N 6.670 127.843 121.223 -0.082 0.000 2.315 204 L HA 0.263 4.603 4.340 -0.000 0.000 0.283 204 L C 0.484 177.347 176.870 -0.011 0.000 1.089 204 L CA -0.160 54.644 54.840 -0.059 0.000 0.833 204 L CB 0.469 42.215 42.059 -0.523 0.000 1.170 204 L HN 0.477 nan 8.230 nan 0.000 0.442 205 T N 4.822 119.460 114.554 0.140 0.000 2.889 205 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 205 T C 0.049 174.866 174.700 0.194 0.000 0.995 205 T CA -0.043 62.117 62.100 0.100 0.000 1.092 205 T CB 1.087 70.003 68.868 0.080 0.000 0.954 205 T HN 0.316 nan 8.240 nan 0.000 0.506 206 I N 2.117 122.744 120.570 0.095 0.000 2.571 206 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 206 I C -0.588 175.559 176.117 0.050 0.000 1.115 206 I CA -0.970 60.408 61.300 0.130 0.000 1.045 206 I CB 2.388 40.451 38.000 0.106 0.000 1.238 206 I HN 0.381 nan 8.210 nan 0.000 0.424 207 E N 4.713 124.944 120.200 0.053 0.000 2.130 207 E HA 0.345 4.695 4.350 -0.000 0.000 0.284 207 E C -0.932 175.571 176.600 -0.163 0.000 1.018 207 E CA -0.269 56.102 56.400 -0.048 0.000 0.817 207 E CB 1.511 31.183 29.700 -0.048 0.000 1.078 207 E HN 0.256 nan 8.360 nan 0.000 0.396 208 V N 5.670 125.418 119.914 -0.278 0.000 2.334 208 V HA 0.200 4.320 4.120 -0.000 0.000 0.267 208 V C 0.421 175.991 176.094 -0.874 0.000 1.040 208 V CA -0.699 61.275 62.300 -0.544 0.000 0.866 208 V CB 0.646 32.345 31.823 -0.207 0.000 1.019 208 V HN 0.521 nan 8.190 nan 0.000 0.468 209 K N 3.754 123.104 120.400 -1.751 0.000 2.355 209 K HA 0.255 4.575 4.320 -0.000 0.000 0.270 209 K C 0.335 176.370 176.600 -0.942 0.000 1.003 209 K CA -0.435 55.113 56.287 -1.233 0.000 0.957 209 K CB 0.782 32.609 32.500 -1.120 0.000 0.939 209 K HN 0.545 nan 8.250 nan 0.000 0.482 210 K N 0.500 120.611 120.400 -0.480 0.000 2.591 210 K HA -0.140 4.180 4.320 -0.000 0.000 0.280 210 K C 0.759 177.253 176.600 -0.177 0.000 0.964 210 K CA 0.925 57.038 56.287 -0.290 0.000 1.014 210 K CB -0.123 32.241 32.500 -0.226 0.000 0.877 210 K HN 0.913 nan 8.250 nan 0.000 0.502 211 G N 2.671 111.428 108.800 -0.072 0.000 2.424 211 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.294 211 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.294 211 G C -0.726 174.294 174.900 0.200 0.000 0.939 211 G CA -0.078 45.053 45.100 0.051 0.000 1.143 211 G HN 0.463 nan 8.290 nan 0.000 0.507 212 W N 0.693 121.994 121.300 0.002 0.000 2.345 212 W HA 0.412 5.072 4.660 -0.000 0.000 0.308 212 W C 1.047 177.575 176.519 0.015 0.000 1.273 212 W CA -1.444 55.906 57.345 0.008 0.000 1.243 212 W CB 0.555 30.023 29.460 0.013 0.000 1.260 212 W HN 0.166 nan 8.180 nan 0.000 0.509 213 K N 3.159 123.669 120.400 0.182 0.000 2.466 213 K HA -0.100 4.220 4.320 -0.000 0.000 0.278 213 K C 0.646 177.299 176.600 0.089 0.000 1.048 213 K CA 0.368 56.709 56.287 0.091 0.000 1.088 213 K CB 0.401 32.918 32.500 0.029 0.000 0.884 213 K HN 0.438 nan 8.250 nan 0.000 0.478 214 E N 1.956 122.215 120.200 0.098 0.000 2.438 214 E HA 0.094 4.443 4.350 -0.000 0.000 0.261 214 E C 0.987 177.620 176.600 0.054 0.000 1.103 214 E CA 0.363 56.821 56.400 0.096 0.000 0.959 214 E CB 0.423 30.176 29.700 0.089 0.000 0.958 214 E HN 0.653 nan 8.360 nan 0.000 0.447 215 G N 1.265 110.098 108.800 0.054 0.000 2.254 215 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.225 215 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.225 215 G C 0.344 175.242 174.900 -0.003 0.000 1.003 215 G CA 0.155 45.271 45.100 0.028 0.000 0.622 215 G HN 1.253 nan 8.290 nan 0.000 0.507 216 T N 0.642 115.172 114.554 -0.041 0.000 2.902 216 T HA 0.483 4.833 4.350 -0.000 0.000 0.301 216 T C 0.339 174.992 174.700 -0.079 0.000 1.012 216 T CA 0.322 62.339 62.100 -0.139 0.000 1.151 216 T CB 1.389 70.041 68.868 -0.359 0.000 0.946 216 T HN 0.505 nan 8.240 nan 0.000 0.542 217 K N 2.218 122.575 120.400 -0.072 0.000 2.185 217 K HA 0.497 4.817 4.320 -0.000 0.000 0.271 217 K C -0.696 175.915 176.600 0.018 0.000 1.013 217 K CA -0.752 55.537 56.287 0.003 0.000 0.943 217 K CB 0.804 33.306 32.500 0.002 0.000 0.998 217 K HN 0.475 nan 8.250 nan 0.000 0.468 218 I N 1.712 122.368 120.570 0.144 0.000 2.468 218 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 218 I C -0.494 175.800 176.117 0.295 0.000 1.038 218 I CA -0.153 61.278 61.300 0.219 0.000 1.083 218 I CB 1.970 40.201 38.000 0.385 0.000 1.223 218 I HN 0.485 nan 8.210 nan 0.000 0.443 219 T N 5.639 120.280 114.554 0.145 0.000 2.867 219 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 219 T C -0.680 174.061 174.700 0.069 0.000 1.000 219 T CA -0.307 61.885 62.100 0.154 0.000 1.042 219 T CB 0.799 69.700 68.868 0.054 0.000 0.973 219 T HN 0.047 nan 8.240 nan 0.000 0.465 220 F N 4.078 124.070 119.950 0.071 0.000 2.434 220 F HA 0.346 4.873 4.527 -0.000 0.000 0.355 220 F C -2.018 173.810 175.800 0.045 0.000 1.115 220 F CA -2.666 55.383 58.000 0.082 0.000 1.010 220 F CB 1.541 40.617 39.000 0.126 0.000 1.234 220 F HN 0.291 nan 8.300 nan 0.000 0.439 221 P HA -0.088 nan 4.420 nan 0.000 0.261 221 P C -0.216 177.141 177.300 0.095 0.000 1.173 221 P CA 0.124 63.271 63.100 0.078 0.000 0.760 221 P CB 0.548 32.269 31.700 0.036 0.000 0.783 222 K N 1.392 121.831 120.400 0.064 0.000 2.971 222 K HA -0.219 4.101 4.320 -0.000 0.000 0.247 222 K C 1.012 177.646 176.600 0.057 0.000 0.885 222 K CA 0.692 57.007 56.287 0.047 0.000 0.651 222 K CB -0.801 31.712 32.500 0.022 0.000 1.321 222 K HN 0.494 nan 8.250 nan 0.000 0.484 223 E N -0.286 119.979 120.200 0.109 0.000 2.472 223 E HA -0.068 4.282 4.350 -0.000 0.000 0.200 223 E C 1.875 178.550 176.600 0.126 0.000 1.046 223 E CA 0.895 57.382 56.400 0.144 0.000 0.871 223 E CB -0.070 29.755 29.700 0.209 0.000 0.806 223 E HN 0.597 nan 8.360 nan 0.000 0.533 224 G N 1.806 110.649 108.800 0.072 0.000 2.041 224 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.187 224 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.187 224 G C 0.727 175.663 174.900 0.060 0.000 1.497 224 G CA 0.855 45.992 45.100 0.062 0.000 1.012 224 G HN 0.137 nan 8.290 nan 0.000 0.383 225 D N -1.286 119.129 120.400 0.024 0.000 2.825 225 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 225 D C 0.461 176.740 176.300 -0.035 0.000 1.286 225 D CA 0.268 54.275 54.000 0.013 0.000 1.168 225 D CB 0.090 40.904 40.800 0.022 0.000 0.926 225 D HN 0.235 nan 8.370 nan 0.000 0.216 226 Q N 0.256 120.044 119.800 -0.020 0.000 4.056 226 Q HA 0.280 4.620 4.340 -0.000 0.000 0.163 226 Q C -1.433 174.559 176.000 -0.014 0.000 0.865 226 Q CA -0.044 55.742 55.803 -0.027 0.000 0.779 226 Q CB 0.149 28.869 28.738 -0.030 0.000 1.500 226 Q HN 0.327 nan 8.270 nan 0.000 0.462 232 P HA 0.013 nan 4.420 nan 0.000 0.263 232 P C -0.337 176.969 177.300 0.010 0.000 1.162 232 P CA 0.230 63.331 63.100 0.001 0.000 0.758 232 P CB 0.425 32.120 31.700 -0.009 0.000 0.773 233 A N 2.991 125.819 122.820 0.014 0.000 2.406 233 A HA 0.092 4.412 4.320 -0.000 0.000 0.243 233 A C 0.228 177.827 177.584 0.025 0.000 1.082 233 A CA -0.086 51.959 52.037 0.013 0.000 0.786 233 A CB 0.061 19.066 19.000 0.008 0.000 1.029 233 A HN 0.494 nan 8.150 nan 0.000 0.495 234 D N 1.444 121.857 120.400 0.022 0.000 2.380 234 D HA 0.280 4.919 4.640 -0.000 0.000 0.230 234 D C -0.288 176.028 176.300 0.026 0.000 1.154 234 D CA 0.309 54.334 54.000 0.041 0.000 0.859 234 D CB 0.735 41.556 40.800 0.035 0.000 1.045 234 D HN 0.384 nan 8.370 nan 0.000 0.495 235 I N 2.877 123.467 120.570 0.035 0.000 2.494 235 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 235 I C 0.192 176.242 176.117 -0.111 0.000 1.106 235 I CA 0.003 61.257 61.300 -0.077 0.000 1.369 235 I CB 0.468 38.391 38.000 -0.129 0.000 1.410 235 I HN -0.086 nan 8.210 nan 0.000 0.523 236 V N 7.831 127.635 119.914 -0.183 0.000 2.513 236 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 236 V C -0.303 175.635 176.094 -0.259 0.000 1.035 236 V CA -0.578 61.659 62.300 -0.106 0.000 0.889 236 V CB 1.755 33.572 31.823 -0.009 0.000 0.988 236 V HN 0.332 nan 8.190 nan 0.000 0.440 237 F N 2.816 122.869 119.950 0.171 0.000 2.436 237 F HA 0.600 5.127 4.527 -0.000 0.000 0.340 237 F C 0.075 175.943 175.800 0.114 0.000 1.113 237 F CA -0.841 57.246 58.000 0.146 0.000 1.022 237 F CB 1.906 40.997 39.000 0.151 0.000 1.128 237 F HN 0.151 nan 8.300 nan 0.000 0.466 238 V N 5.018 125.092 119.914 0.266 0.000 2.370 238 V HA 0.212 4.332 4.120 -0.000 0.000 0.279 238 V C -0.197 176.002 176.094 0.174 0.000 1.029 238 V CA -0.844 61.555 62.300 0.164 0.000 0.870 238 V CB 1.280 33.162 31.823 0.098 0.000 0.984 238 V HN 0.469 nan 8.190 nan 0.000 0.451 239 L N 6.798 128.113 121.223 0.154 0.000 2.499 239 L HA 0.346 4.685 4.340 -0.000 0.000 0.273 239 L C -0.000 176.941 176.870 0.120 0.000 1.195 239 L CA 0.673 55.607 54.840 0.156 0.000 0.882 239 L CB -0.072 42.095 42.059 0.181 0.000 1.133 239 L HN 0.549 nan 8.230 nan 0.000 0.483 240 K N 3.754 124.222 120.400 0.114 0.000 2.468 240 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 240 K C -1.293 175.360 176.600 0.089 0.000 0.932 240 K CA -0.748 55.594 56.287 0.093 0.000 0.794 240 K CB 1.742 34.294 32.500 0.086 0.000 1.241 240 K HN 0.475 nan 8.250 nan 0.000 0.428 241 D N 2.672 123.121 120.400 0.082 0.000 2.346 241 D HA 0.060 4.700 4.640 -0.000 0.000 0.260 241 D C -0.013 176.337 176.300 0.083 0.000 1.252 241 D CA 0.189 54.239 54.000 0.083 0.000 0.895 241 D CB 0.789 41.636 40.800 0.079 0.000 1.097 241 D HN 0.090 nan 8.370 nan 0.000 0.489 242 K N 3.865 124.318 120.400 0.089 0.000 2.416 242 K HA 0.111 4.431 4.320 -0.000 0.000 0.283 242 K C -2.024 174.640 176.600 0.107 0.000 1.037 242 K CA -1.129 55.211 56.287 0.088 0.000 0.995 242 K CB 0.402 32.956 32.500 0.090 0.000 0.938 242 K HN 0.226 nan 8.250 nan 0.000 0.475 243 P HA -0.049 nan 4.420 nan 0.000 0.267 243 P C -0.914 176.461 177.300 0.126 0.000 1.209 243 P CA 0.213 63.371 63.100 0.097 0.000 0.763 243 P CB 0.490 32.225 31.700 0.058 0.000 0.816 244 H N 3.125 122.232 119.070 0.062 0.000 2.467 244 H HA 0.190 4.746 4.556 -0.000 0.000 0.331 244 H C 1.273 176.623 175.328 0.037 0.000 1.120 244 H CA -0.501 55.589 56.048 0.070 0.000 1.270 244 H CB 0.777 30.619 29.762 0.134 0.000 1.466 244 H HN 0.281 nan 8.280 nan 0.000 0.504 245 N N 5.611 124.056 118.700 -0.424 0.000 2.466 245 N HA 0.055 4.795 4.740 -0.000 0.000 0.251 245 N C 0.048 175.398 175.510 -0.268 0.000 1.164 245 N CA 0.354 53.239 53.050 -0.275 0.000 0.888 245 N CB 0.178 38.513 38.487 -0.253 0.000 1.177 245 N HN 0.710 nan 8.380 nan 0.000 0.498 246 I N -1.957 118.535 120.570 -0.129 0.000 5.221 246 I HA 0.204 4.374 4.170 -0.000 0.000 0.332 246 I C -0.860 175.139 176.117 -0.198 0.000 1.170 246 I CA 0.069 61.241 61.300 -0.213 0.000 1.501 246 I CB 0.402 38.165 38.000 -0.395 0.000 1.706 246 I HN -0.169 nan 8.210 nan 0.000 0.564 247 F N 1.415 121.597 119.950 0.387 0.000 2.593 247 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 247 F C -0.037 175.841 175.800 0.129 0.000 1.060 247 F CA -0.948 57.171 58.000 0.199 0.000 0.940 247 F CB 1.432 40.477 39.000 0.075 0.000 1.268 247 F HN -0.340 nan 8.300 nan 0.000 0.475 248 K N 2.385 122.961 120.400 0.294 0.000 2.450 248 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 248 K C -0.560 176.109 176.600 0.116 0.000 0.953 248 K CA -0.694 55.690 56.287 0.161 0.000 0.844 248 K CB 1.424 33.985 32.500 0.101 0.000 1.103 248 K HN 0.779 nan 8.250 nan 0.000 0.429 249 R N 2.402 122.954 120.500 0.087 0.000 2.594 249 R HA -0.019 4.321 4.340 -0.000 0.000 0.272 249 R C -0.873 175.452 176.300 0.041 0.000 1.074 249 R CA 0.443 56.570 56.100 0.045 0.000 1.105 249 R CB 0.516 30.843 30.300 0.045 0.000 1.008 249 R HN 0.683 nan 8.270 nan 0.000 0.472 250 D N 2.940 123.356 120.400 0.027 0.000 2.823 250 D HA 0.259 4.899 4.640 -0.000 0.000 0.255 250 D C 0.251 176.564 176.300 0.022 0.000 1.257 250 D CA 0.721 54.737 54.000 0.027 0.000 0.803 250 D CB 0.343 41.159 40.800 0.027 0.000 1.384 250 D HN 0.801 nan 8.370 nan 0.000 0.541 251 G N 1.498 110.314 108.800 0.027 0.000 2.536 251 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.277 251 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.277 251 G C 1.137 176.054 174.900 0.028 0.000 1.155 251 G CA 0.545 45.662 45.100 0.029 0.000 0.960 251 G HN 1.055 nan 8.290 nan 0.000 0.544 252 S N 0.582 116.296 115.700 0.022 0.000 2.558 252 S HA 0.277 4.747 4.470 -0.000 0.000 0.217 252 S C 0.415 175.014 174.600 -0.001 0.000 0.975 252 S CA 1.139 59.351 58.200 0.019 0.000 0.912 252 S CB 0.194 63.406 63.200 0.021 0.000 0.776 252 S HN 0.603 nan 8.310 nan 0.000 0.526 253 D N 2.143 122.540 120.400 -0.004 0.000 2.253 253 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 253 D C -0.387 175.891 176.300 -0.037 0.000 1.049 253 D CA -0.160 53.828 54.000 -0.020 0.000 0.929 253 D CB 2.121 42.920 40.800 -0.000 0.000 1.176 253 D HN 0.262 nan 8.370 nan 0.000 0.437 254 V N -0.150 119.716 119.914 -0.079 0.000 2.443 254 V HA 0.490 4.610 4.120 -0.000 0.000 0.293 254 V C 0.133 176.227 176.094 -0.001 0.000 1.021 254 V CA -0.956 61.282 62.300 -0.104 0.000 0.848 254 V CB 0.984 32.591 31.823 -0.361 0.000 0.998 254 V HN 0.342 nan 8.190 nan 0.000 0.424 255 I N 4.669 125.299 120.570 0.099 0.000 2.581 255 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 255 I C -0.643 175.675 176.117 0.335 0.000 1.047 255 I CA -0.332 61.061 61.300 0.154 0.000 1.374 255 I CB 1.028 39.084 38.000 0.092 0.000 1.423 255 I HN 0.821 nan 8.210 nan 0.000 0.549 256 Y N 7.702 128.086 120.300 0.141 0.000 2.349 256 Y HA 0.402 4.952 4.550 -0.000 0.000 0.324 256 Y C -2.502 173.376 175.900 -0.035 0.000 1.005 256 Y CA -2.360 55.823 58.100 0.139 0.000 1.240 256 Y CB 1.626 40.215 38.460 0.214 0.000 1.117 256 Y HN 0.314 nan 8.280 nan 0.000 0.463 257 P HA 0.212 nan 4.420 nan 0.000 0.282 257 P C -1.021 175.811 177.300 -0.781 0.000 1.274 257 P CA 0.081 62.874 63.100 -0.512 0.000 0.770 257 P CB 1.317 32.824 31.700 -0.322 0.000 0.867 258 A N 5.242 127.724 122.820 -0.562 0.000 2.273 258 A HA 0.380 4.700 4.320 -0.000 0.000 0.320 258 A C 0.329 177.816 177.584 -0.162 0.000 1.358 258 A CA -0.821 50.970 52.037 -0.410 0.000 0.910 258 A CB 0.130 18.854 19.000 -0.460 0.000 1.159 258 A HN 0.390 nan 8.150 nan 0.000 0.526 259 R N 2.204 122.627 120.500 -0.129 0.000 2.272 259 R HA 0.371 4.711 4.340 -0.000 0.000 0.334 259 R C -0.278 176.031 176.300 0.015 0.000 1.117 259 R CA 0.290 56.361 56.100 -0.048 0.000 0.966 259 R CB 0.374 30.635 30.300 -0.064 0.000 1.049 259 R HN 0.765 nan 8.270 nan 0.000 0.477 260 I N 1.276 121.882 120.570 0.060 0.000 2.648 260 I HA 0.344 4.513 4.170 -0.000 0.000 0.304 260 I C 0.023 176.180 176.117 0.066 0.000 1.009 260 I CA -0.643 60.705 61.300 0.079 0.000 1.114 260 I CB 1.921 40.000 38.000 0.131 0.000 1.293 260 I HN 0.642 nan 8.210 nan 0.000 0.449 261 S N 5.639 121.373 115.700 0.057 0.000 2.610 261 S HA 0.157 4.627 4.470 -0.000 0.000 0.273 261 S C 0.782 175.422 174.600 0.066 0.000 1.274 261 S CA -0.670 57.569 58.200 0.065 0.000 1.023 261 S CB 1.654 64.879 63.200 0.043 0.000 0.962 261 S HN 0.715 nan 8.310 nan 0.000 0.523 262 L N 1.700 122.980 121.223 0.094 0.000 2.079 262 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 262 L C 2.705 179.565 176.870 -0.016 0.000 1.081 262 L CA 1.831 56.701 54.840 0.050 0.000 0.752 262 L CB -0.745 41.254 42.059 -0.099 0.000 0.896 262 L HN 0.928 nan 8.230 nan 0.000 0.433 263 R N -0.231 120.258 120.500 -0.018 0.000 2.070 263 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 263 R C 2.138 178.431 176.300 -0.012 0.000 1.137 263 R CA 2.047 58.134 56.100 -0.023 0.000 0.945 263 R CB -0.301 29.990 30.300 -0.015 0.000 0.845 263 R HN 0.563 nan 8.270 nan 0.000 0.430 264 E N 0.001 120.202 120.200 0.001 0.000 2.058 264 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 264 E C 1.958 178.540 176.600 -0.029 0.000 0.997 264 E CA 1.347 57.749 56.400 0.002 0.000 0.801 264 E CB -0.198 29.513 29.700 0.018 0.000 0.746 264 E HN 0.454 nan 8.360 nan 0.000 0.450 265 A N 0.991 123.784 122.820 -0.044 0.000 1.978 265 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 265 A C 2.144 179.685 177.584 -0.072 0.000 1.170 265 A CA 1.178 53.157 52.037 -0.097 0.000 0.636 265 A CB -0.417 18.548 19.000 -0.058 0.000 0.810 265 A HN 0.129 nan 8.150 nan 0.000 0.448 266 L N -1.625 119.574 121.223 -0.041 0.000 2.168 266 L HA -0.060 4.280 4.340 -0.000 0.000 0.203 266 L C 1.838 178.697 176.870 -0.019 0.000 1.078 266 L CA 0.674 55.495 54.840 -0.033 0.000 0.780 266 L CB -0.338 41.699 42.059 -0.037 0.000 0.939 266 L HN 0.380 nan 8.230 nan 0.000 0.451 267 C N 0.783 120.075 119.300 -0.012 0.000 2.673 267 C HA 0.491 4.951 4.460 -0.000 0.000 0.274 267 C C 1.205 176.205 174.990 0.016 0.000 1.276 267 C CA -0.180 58.839 59.018 0.000 0.000 1.701 267 C CB -1.602 26.138 27.740 0.000 0.000 1.836 267 C HN 0.692 nan 8.230 nan 0.000 0.596 268 G N 0.176 108.988 108.800 0.021 0.000 2.712 268 G HA2 0.141 4.100 3.960 -0.000 0.000 0.686 268 G HA3 0.141 4.100 3.960 -0.000 0.000 0.686 268 G C -0.619 174.324 174.900 0.072 0.000 1.321 268 G CA -0.333 44.802 45.100 0.059 0.000 0.813 268 G HN 1.376 nan 8.290 nan 0.000 0.599 269 C N -1.742 117.637 119.300 0.132 0.000 3.249 269 C HA 0.925 5.385 4.460 -0.000 0.000 0.350 269 C C -0.073 175.062 174.990 0.242 0.000 1.431 269 C CA -0.015 59.087 59.018 0.140 0.000 1.209 269 C CB 1.492 29.291 27.740 0.098 0.000 1.546 269 C HN 1.641 nan 8.230 nan 0.000 0.450 270 T N 1.191 115.871 114.554 0.210 0.000 2.824 270 T HA 0.673 5.022 4.350 -0.000 0.000 0.282 270 T C -0.891 173.961 174.700 0.253 0.000 0.993 270 T CA -0.262 61.986 62.100 0.247 0.000 0.967 270 T CB 1.512 70.468 68.868 0.147 0.000 0.960 270 T HN 0.852 nan 8.240 nan 0.000 0.441 271 V N 4.960 125.078 119.914 0.341 0.000 2.357 271 V HA 0.374 4.494 4.120 -0.000 0.000 0.284 271 V C -0.057 176.148 176.094 0.184 0.000 1.018 271 V CA -1.129 61.338 62.300 0.279 0.000 0.841 271 V CB 1.280 33.320 31.823 0.363 0.000 0.991 271 V HN 0.774 nan 8.190 nan 0.000 0.437 272 N N 4.111 122.880 118.700 0.114 0.000 2.663 272 N HA 0.170 4.910 4.740 -0.000 0.000 0.250 272 N C -0.233 175.261 175.510 -0.026 0.000 1.129 272 N CA -0.115 52.964 53.050 0.048 0.000 0.995 272 N CB 1.476 39.987 38.487 0.040 0.000 1.324 272 N HN 0.441 nan 8.380 nan 0.000 0.512 273 V N 4.034 123.906 119.914 -0.070 0.000 2.485 273 V HA 0.100 4.220 4.120 -0.000 0.000 0.287 273 V C -1.628 174.329 176.094 -0.229 0.000 1.022 273 V CA -0.973 61.164 62.300 -0.273 0.000 1.067 273 V CB 0.450 32.166 31.823 -0.178 0.000 0.967 273 V HN 0.404 nan 8.190 nan 0.000 0.479 274 P HA 0.285 nan 4.420 nan 0.000 0.285 274 P C -0.349 176.985 177.300 0.057 0.000 1.259 274 P CA -0.216 62.822 63.100 -0.103 0.000 0.794 274 P CB 1.174 32.800 31.700 -0.123 0.000 0.940 275 T N 2.890 117.455 114.554 0.019 0.000 2.943 275 T HA 0.237 4.587 4.350 -0.000 0.000 0.284 275 T C 1.749 176.403 174.700 -0.077 0.000 1.015 275 T CA -0.429 61.642 62.100 -0.047 0.000 1.042 275 T CB 0.690 69.507 68.868 -0.085 0.000 1.055 275 T HN 0.143 nan 8.240 nan 0.000 0.500 276 L N 0.969 122.005 121.223 -0.313 0.000 2.083 276 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 276 L C 2.330 178.996 176.870 -0.341 0.000 1.083 276 L CA 1.503 56.064 54.840 -0.465 0.000 0.752 276 L CB -0.581 40.809 42.059 -1.114 0.000 0.899 276 L HN 0.660 nan 8.230 nan 0.000 0.433 277 D N 0.049 120.289 120.400 -0.268 0.000 2.221 277 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 277 D C 1.607 177.894 176.300 -0.023 0.000 0.982 277 D CA 1.563 55.526 54.000 -0.061 0.000 0.857 277 D CB 0.005 40.802 40.800 -0.004 0.000 0.934 277 D HN 0.501 nan 8.370 nan 0.000 0.475 278 G N 1.236 110.017 108.800 -0.031 0.000 2.141 278 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.164 278 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.164 278 G C 0.156 175.056 174.900 0.000 0.000 1.009 278 G CA -0.046 45.055 45.100 0.002 0.000 0.677 278 G HN 0.430 nan 8.290 nan 0.000 0.508 279 R N -1.094 119.400 120.500 -0.010 0.000 2.923 279 R HA 0.876 5.216 4.340 -0.000 0.000 0.252 279 R C -0.872 175.418 176.300 -0.016 0.000 1.130 279 R CA -0.711 55.383 56.100 -0.009 0.000 1.043 279 R CB 1.240 31.535 30.300 -0.009 0.000 1.205 279 R HN 0.035 nan 8.270 nan 0.000 0.495 280 T N 0.692 115.237 114.554 -0.016 0.000 2.912 280 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 280 T C -0.597 174.092 174.700 -0.019 0.000 1.030 280 T CA -0.674 61.411 62.100 -0.024 0.000 1.020 280 T CB 0.965 69.823 68.868 -0.016 0.000 1.056 280 T HN 0.380 nan 8.240 nan 0.000 0.480 281 I N 4.774 125.329 120.570 -0.025 0.000 2.466 281 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 281 I C -2.375 173.748 176.117 0.010 0.000 1.026 281 I CA -2.521 58.773 61.300 -0.011 0.000 1.078 281 I CB 2.726 40.715 38.000 -0.018 0.000 1.249 281 I HN 0.343 nan 8.210 nan 0.000 0.429 282 P HA 0.275 nan 4.420 nan 0.000 0.293 282 P C -0.966 176.360 177.300 0.042 0.000 1.300 282 P CA -0.365 62.761 63.100 0.043 0.000 0.792 282 P CB 1.898 33.618 31.700 0.033 0.000 0.925 283 V N 4.820 124.791 119.914 0.095 0.000 2.483 283 V HA 0.215 4.335 4.120 -0.000 0.000 0.297 283 V C 0.471 176.575 176.094 0.018 0.000 1.027 283 V CA -0.828 61.492 62.300 0.032 0.000 0.855 283 V CB 2.229 34.121 31.823 0.115 0.000 0.995 283 V HN 0.295 nan 8.190 nan 0.000 0.424 284 V N 5.290 125.091 119.914 -0.188 0.000 2.743 284 V HA 0.569 4.688 4.120 -0.000 0.000 0.301 284 V C -0.741 175.051 176.094 -0.502 0.000 1.057 284 V CA -0.167 62.052 62.300 -0.135 0.000 1.006 284 V CB 1.645 33.428 31.823 -0.066 0.000 1.024 284 V HN 0.706 nan 8.190 nan 0.000 0.473 285 F N 3.355 123.335 119.950 0.050 0.000 2.562 285 F HA 0.507 5.034 4.527 -0.000 0.000 0.319 285 F C 0.652 176.449 175.800 -0.004 0.000 1.154 285 F CA -0.744 57.267 58.000 0.019 0.000 0.931 285 F CB 1.849 40.843 39.000 -0.010 0.000 1.198 285 F HN 0.359 nan 8.300 nan 0.000 0.444 286 K N 0.471 120.934 120.400 0.106 0.000 2.172 286 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 286 K C -0.060 176.572 176.600 0.055 0.000 1.040 286 K CA 0.103 56.427 56.287 0.062 0.000 0.974 286 K CB 0.187 32.702 32.500 0.025 0.000 0.857 286 K HN 0.486 nan 8.250 nan 0.000 0.464 287 D N 1.677 122.110 120.400 0.054 0.000 2.368 287 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 287 D C 0.010 176.322 176.300 0.019 0.000 1.169 287 D CA 0.005 54.025 54.000 0.034 0.000 0.906 287 D CB 1.130 41.950 40.800 0.035 0.000 1.187 287 D HN -0.247 nan 8.370 nan 0.000 0.435 288 V N 2.061 121.973 119.914 -0.003 0.000 2.557 288 V HA -0.073 4.047 4.120 -0.000 0.000 0.301 288 V C 0.690 176.746 176.094 -0.063 0.000 1.026 288 V CA 0.419 62.701 62.300 -0.029 0.000 1.137 288 V CB -0.078 31.734 31.823 -0.019 0.000 0.917 288 V HN 0.263 nan 8.190 nan 0.000 0.484 289 I N 6.590 127.078 120.570 -0.138 0.000 2.331 289 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 289 I C 0.523 176.536 176.117 -0.172 0.000 0.998 289 I CA -0.414 60.727 61.300 -0.265 0.000 1.267 289 I CB 0.905 38.540 38.000 -0.609 0.000 1.386 289 I HN 0.553 nan 8.210 nan 0.000 0.476 290 R N 7.073 127.505 120.500 -0.114 0.000 2.404 290 R HA 0.369 4.709 4.340 -0.000 0.000 0.291 290 R C -2.360 173.927 176.300 -0.022 0.000 1.025 290 R CA -1.667 54.409 56.100 -0.039 0.000 0.991 290 R CB 0.415 30.711 30.300 -0.007 0.000 1.053 290 R HN 0.357 nan 8.270 nan 0.000 0.479 291 P HA -0.042 nan 4.420 nan 0.000 0.267 291 P C 0.479 177.791 177.300 0.019 0.000 1.205 291 P CA 0.678 63.782 63.100 0.005 0.000 0.765 291 P CB 1.036 32.717 31.700 -0.032 0.000 0.828 292 G N 2.678 111.506 108.800 0.047 0.000 2.313 292 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 292 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 292 G C 0.287 175.244 174.900 0.095 0.000 1.023 292 G CA 0.113 45.243 45.100 0.050 0.000 0.626 292 G HN 0.615 nan 8.290 nan 0.000 0.503 293 M N 1.798 121.468 119.600 0.116 0.000 2.235 293 M HA 0.353 4.833 4.480 -0.000 0.000 0.316 293 M C 0.652 177.123 176.300 0.286 0.000 1.035 293 M CA 0.840 56.239 55.300 0.165 0.000 1.084 293 M CB 0.190 32.856 32.600 0.110 0.000 1.529 293 M HN 0.544 nan 8.290 nan 0.000 0.440 294 R N 3.016 123.666 120.500 0.250 0.000 2.548 294 R HA 0.551 4.891 4.340 -0.000 0.000 0.280 294 R C -1.450 174.997 176.300 0.246 0.000 1.061 294 R CA -1.155 55.077 56.100 0.219 0.000 0.915 294 R CB 1.177 31.543 30.300 0.110 0.000 1.210 294 R HN 0.542 nan 8.270 nan 0.000 0.442 295 R N 2.243 122.909 120.500 0.276 0.000 2.295 295 R HA 0.239 4.579 4.340 -0.000 0.000 0.324 295 R C -0.613 175.789 176.300 0.170 0.000 0.968 295 R CA -0.815 55.460 56.100 0.291 0.000 0.837 295 R CB 1.844 32.438 30.300 0.490 0.000 1.133 295 R HN 0.682 nan 8.270 nan 0.000 0.450 296 K N 1.633 122.108 120.400 0.125 0.000 2.218 296 K HA 0.245 4.565 4.320 -0.000 0.000 0.276 296 K C -0.819 175.823 176.600 0.070 0.000 1.022 296 K CA -0.343 55.993 56.287 0.081 0.000 0.946 296 K CB 1.002 33.538 32.500 0.060 0.000 1.000 296 K HN 0.201 nan 8.250 nan 0.000 0.468 297 V N 6.606 126.548 119.914 0.046 0.000 2.325 297 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 297 V C -2.324 173.774 176.094 0.007 0.000 1.016 297 V CA -2.191 60.125 62.300 0.026 0.000 0.818 297 V CB 1.042 32.875 31.823 0.016 0.000 1.019 297 V HN 0.872 nan 8.190 nan 0.000 0.434 298 P HA 0.102 nan 4.420 nan 0.000 0.261 298 P C 1.141 178.438 177.300 -0.004 0.000 1.173 298 P CA 1.439 64.541 63.100 0.003 0.000 0.760 298 P CB 0.554 32.258 31.700 0.006 0.000 0.783 299 G N 2.881 111.678 108.800 -0.005 0.000 2.180 299 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 299 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 299 G C 0.926 175.818 174.900 -0.012 0.000 0.989 299 G CA 0.354 45.452 45.100 -0.004 0.000 0.692 299 G HN 0.510 nan 8.290 nan 0.000 0.526 300 E N 0.360 120.537 120.200 -0.038 0.000 2.465 300 E HA 0.387 4.737 4.350 -0.000 0.000 0.191 300 E C 1.878 178.399 176.600 -0.132 0.000 1.053 300 E CA 0.836 57.188 56.400 -0.080 0.000 0.869 300 E CB -0.294 29.350 29.700 -0.094 0.000 0.977 300 E HN 0.611 nan 8.360 nan 0.000 0.483 301 G N -0.481 108.270 108.800 -0.081 0.000 2.582 301 G HA2 0.385 4.345 3.960 -0.000 0.000 0.232 301 G HA3 0.385 4.345 3.960 -0.000 0.000 0.232 301 G C -0.441 174.450 174.900 -0.016 0.000 1.458 301 G CA -0.626 44.417 45.100 -0.095 0.000 1.062 301 G HN 0.147 nan 8.290 nan 0.000 0.566 302 L N 1.996 123.226 121.223 0.011 0.000 2.343 302 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 302 L C -1.836 175.063 176.870 0.049 0.000 1.056 302 L CA -1.881 53.013 54.840 0.089 0.000 0.804 302 L CB 2.028 44.121 42.059 0.057 0.000 1.203 302 L HN 0.308 nan 8.230 nan 0.000 0.440 303 P HA 0.031 nan 4.420 nan 0.000 0.266 303 P C -1.023 176.278 177.300 0.002 0.000 1.195 303 P CA -0.195 62.891 63.100 -0.023 0.000 0.768 303 P CB 0.517 32.157 31.700 -0.100 0.000 0.838 304 L N 6.199 127.427 121.223 0.009 0.000 2.319 304 L HA 0.213 4.553 4.340 -0.000 0.000 0.280 304 L C -1.175 175.719 176.870 0.040 0.000 1.099 304 L CA -1.532 53.325 54.840 0.028 0.000 0.828 304 L CB -0.147 41.925 42.059 0.023 0.000 1.150 304 L HN 0.269 nan 8.230 nan 0.000 0.442 305 P HA -0.253 nan 4.420 nan 0.000 0.214 305 P C 1.503 178.857 177.300 0.089 0.000 1.169 305 P CA 1.301 64.479 63.100 0.130 0.000 0.908 305 P CB 0.166 31.986 31.700 0.201 0.000 0.791 306 K N -0.378 120.062 120.400 0.066 0.000 2.160 306 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 306 K C 0.179 176.798 176.600 0.031 0.000 1.047 306 K CA 1.861 58.175 56.287 0.044 0.000 0.930 306 K CB -0.454 32.064 32.500 0.030 0.000 0.720 306 K HN 0.264 nan 8.250 nan 0.000 0.450 307 T N -1.683 112.885 114.554 0.024 0.000 3.542 307 T HA 0.281 4.631 4.350 -0.000 0.000 0.276 307 T C -1.957 172.742 174.700 -0.001 0.000 1.412 307 T CA -1.561 60.545 62.100 0.010 0.000 1.664 307 T CB 1.372 70.244 68.868 0.007 0.000 0.863 307 T HN -0.023 nan 8.240 nan 0.000 0.661 308 P HA -0.174 nan 4.420 nan 0.000 0.221 308 P C 1.150 178.424 177.300 -0.044 0.000 1.141 308 P CA 1.084 64.163 63.100 -0.035 0.000 0.794 308 P CB 0.458 32.127 31.700 -0.051 0.000 0.764 309 E N 1.301 121.484 120.200 -0.028 0.000 2.021 309 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 309 E C 1.050 177.635 176.600 -0.024 0.000 1.015 309 E CA 1.252 57.636 56.400 -0.027 0.000 0.824 309 E CB -0.614 29.076 29.700 -0.016 0.000 0.762 309 E HN 0.513 nan 8.360 nan 0.000 0.454 310 K N 0.354 120.745 120.400 -0.014 0.000 2.098 310 K HA 0.486 4.806 4.320 -0.000 0.000 0.261 310 K C 0.067 176.664 176.600 -0.005 0.000 0.987 310 K CA -0.536 55.747 56.287 -0.007 0.000 0.916 310 K CB 1.719 34.218 32.500 -0.001 0.000 1.039 310 K HN -0.159 nan 8.250 nan 0.000 0.455 311 R N 0.198 120.699 120.500 0.003 0.000 2.828 311 R HA 0.347 4.687 4.340 -0.000 0.000 0.264 311 R C 0.276 176.582 176.300 0.010 0.000 1.022 311 R CA -0.774 55.333 56.100 0.012 0.000 1.021 311 R CB 1.934 32.255 30.300 0.035 0.000 1.163 311 R HN 0.915 nan 8.270 nan 0.000 0.494 312 G N 0.004 108.810 108.800 0.010 0.000 2.588 312 G HA2 0.113 4.073 3.960 -0.000 0.000 0.278 312 G HA3 0.113 4.073 3.960 -0.000 0.000 0.278 312 G C -0.592 174.302 174.900 -0.009 0.000 1.307 312 G CA -0.401 44.701 45.100 0.002 0.000 1.016 312 G HN 0.483 nan 8.290 nan 0.000 0.503 313 D N -0.954 119.439 120.400 -0.012 0.000 2.268 313 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 313 D C -0.581 175.695 176.300 -0.039 0.000 1.008 313 D CA -0.409 53.579 54.000 -0.019 0.000 0.939 313 D CB 2.458 43.258 40.800 0.000 0.000 1.170 313 D HN 0.150 nan 8.370 nan 0.000 0.468 314 L N 1.355 122.551 121.223 -0.046 0.000 2.264 314 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 314 L C -0.890 175.991 176.870 0.018 0.000 1.044 314 L CA -0.227 54.580 54.840 -0.055 0.000 0.807 314 L CB 0.478 42.481 42.059 -0.093 0.000 1.192 314 L HN 0.262 nan 8.230 nan 0.000 0.425 315 I N 6.520 127.119 120.570 0.049 0.000 2.330 315 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 315 I C -0.187 175.989 176.117 0.098 0.000 1.001 315 I CA -0.384 60.958 61.300 0.071 0.000 1.193 315 I CB 1.235 39.268 38.000 0.055 0.000 1.345 315 I HN 0.497 nan 8.210 nan 0.000 0.461 316 I N 6.327 126.938 120.570 0.069 0.000 2.396 316 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 316 I C 0.338 176.352 176.117 -0.172 0.000 1.056 316 I CA 0.043 61.323 61.300 -0.033 0.000 1.365 316 I CB 0.530 38.456 38.000 -0.122 0.000 1.407 316 I HN 0.598 nan 8.210 nan 0.000 0.509 317 E N 6.730 126.791 120.200 -0.232 0.000 2.186 317 E HA 0.337 4.686 4.350 -0.000 0.000 0.255 317 E C -1.201 175.250 176.600 -0.250 0.000 0.881 317 E CA -0.701 55.601 56.400 -0.164 0.000 0.752 317 E CB 1.186 30.844 29.700 -0.071 0.000 1.176 317 E HN 0.286 nan 8.360 nan 0.000 0.421 318 F N 1.899 121.806 119.950 -0.071 0.000 2.429 318 F HA 0.171 4.698 4.527 -0.000 0.000 0.348 318 F C 0.970 176.714 175.800 -0.093 0.000 1.109 318 F CA -0.030 57.907 58.000 -0.105 0.000 1.232 318 F CB 0.670 39.591 39.000 -0.131 0.000 1.157 318 F HN 0.332 nan 8.300 nan 0.000 0.564 319 E N 2.226 122.483 120.200 0.095 0.000 2.185 319 E HA 0.444 4.794 4.350 -0.000 0.000 0.261 319 E C -1.642 174.976 176.600 0.031 0.000 0.879 319 E CA -0.641 55.769 56.400 0.016 0.000 0.756 319 E CB 1.558 31.232 29.700 -0.043 0.000 1.152 319 E HN 0.410 nan 8.360 nan 0.000 0.416 320 V N 5.920 125.836 119.914 0.004 0.000 2.385 320 V HA 0.223 4.343 4.120 -0.000 0.000 0.269 320 V C 0.053 176.160 176.094 0.021 0.000 1.043 320 V CA -0.581 61.751 62.300 0.052 0.000 0.906 320 V CB 0.560 32.462 31.823 0.132 0.000 0.995 320 V HN 0.613 nan 8.190 nan 0.000 0.467 321 I N 6.166 126.789 120.570 0.089 0.000 2.352 321 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 321 I C 0.198 176.494 176.117 0.298 0.000 1.036 321 I CA 0.411 61.769 61.300 0.096 0.000 1.336 321 I CB 0.030 38.066 38.000 0.060 0.000 1.407 321 I HN 0.377 nan 8.210 nan 0.000 0.497 322 F N 6.478 126.422 119.950 -0.010 0.000 2.370 322 F HA 0.432 4.959 4.527 -0.000 0.000 0.324 322 F C -1.292 174.502 175.800 -0.009 0.000 1.116 322 F CA -1.986 56.008 58.000 -0.010 0.000 1.123 322 F CB 0.851 39.845 39.000 -0.009 0.000 1.238 322 F HN 0.330 nan 8.300 nan 0.000 0.536 323 P HA 0.048 nan 4.420 nan 0.000 0.272 323 P C -0.116 177.229 177.300 0.074 0.000 1.223 323 P CA -0.078 63.057 63.100 0.059 0.000 0.784 323 P CB 1.291 32.987 31.700 -0.007 0.000 0.923 324 E N 1.639 121.868 120.200 0.048 0.000 2.031 324 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 324 E C 0.887 177.508 176.600 0.034 0.000 0.994 324 E CA 1.471 57.896 56.400 0.042 0.000 0.800 324 E CB 0.091 29.807 29.700 0.027 0.000 0.752 324 E HN 0.597 nan 8.360 nan 0.000 0.447 325 R N -1.300 119.211 120.500 0.019 0.000 2.799 325 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 325 R C -1.038 175.260 176.300 -0.003 0.000 1.010 325 R CA -0.745 55.361 56.100 0.010 0.000 0.916 325 R CB 0.841 31.145 30.300 0.008 0.000 1.228 325 R HN -0.066 nan 8.270 nan 0.000 0.469 326 I N 2.242 122.807 120.570 -0.008 0.000 2.410 326 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 326 I C -2.041 174.067 176.117 -0.014 0.000 1.009 326 I CA -2.590 58.699 61.300 -0.019 0.000 1.111 326 I CB 2.096 40.077 38.000 -0.032 0.000 1.262 326 I HN 0.544 nan 8.210 nan 0.000 0.443 327 P HA -0.053 nan 4.420 nan 0.000 0.267 327 P C -0.054 177.239 177.300 -0.012 0.000 1.195 327 P CA 0.051 63.145 63.100 -0.011 0.000 0.773 327 P CB 0.771 32.464 31.700 -0.011 0.000 0.837 328 Q N 1.231 121.026 119.800 -0.009 0.000 2.217 328 Q HA -0.183 4.157 4.340 -0.000 0.000 0.209 328 Q C 2.103 178.097 176.000 -0.010 0.000 0.988 328 Q CA 2.790 58.588 55.803 -0.008 0.000 0.878 328 Q CB -1.571 27.163 28.738 -0.006 0.000 0.909 328 Q HN 0.753 nan 8.270 nan 0.000 0.424 329 T N -3.367 111.180 114.554 -0.011 0.000 2.770 329 T HA -0.013 4.336 4.350 -0.000 0.000 0.258 329 T C 2.071 176.761 174.700 -0.015 0.000 1.039 329 T CA 1.011 63.105 62.100 -0.012 0.000 1.143 329 T CB -0.626 68.236 68.868 -0.011 0.000 0.866 329 T HN 0.129 nan 8.240 nan 0.000 0.428 330 S N 1.825 117.514 115.700 -0.018 0.000 2.392 330 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 330 S C 2.198 176.782 174.600 -0.027 0.000 1.041 330 S CA 1.533 59.718 58.200 -0.024 0.000 1.026 330 S CB -0.429 62.753 63.200 -0.029 0.000 0.845 330 S HN 0.557 nan 8.310 nan 0.000 0.465 331 R N 0.659 121.145 120.500 -0.023 0.000 2.097 331 R HA -0.115 4.224 4.340 -0.000 0.000 0.236 331 R C 2.598 178.886 176.300 -0.021 0.000 1.135 331 R CA 1.939 58.025 56.100 -0.023 0.000 0.934 331 R CB -1.333 28.957 30.300 -0.017 0.000 0.846 331 R HN 0.381 nan 8.270 nan 0.000 0.431 332 T N 1.039 115.583 114.554 -0.016 0.000 2.570 332 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 332 T C 2.068 176.758 174.700 -0.016 0.000 1.071 332 T CA 1.990 64.082 62.100 -0.014 0.000 1.172 332 T CB -0.611 68.250 68.868 -0.012 0.000 0.864 332 T HN 0.015 nan 8.240 nan 0.000 0.421 333 V N 1.918 121.821 119.914 -0.018 0.000 2.250 333 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 333 V C 2.327 178.407 176.094 -0.023 0.000 1.060 333 V CA 1.617 63.906 62.300 -0.020 0.000 1.030 333 V CB -1.003 30.808 31.823 -0.021 0.000 0.643 333 V HN 0.489 nan 8.190 nan 0.000 0.445 334 L N -0.161 121.044 121.223 -0.029 0.000 2.963 334 L HA -0.136 4.204 4.340 -0.000 0.000 0.255 334 L C 0.665 177.517 176.870 -0.029 0.000 1.177 334 L CA 0.592 55.411 54.840 -0.036 0.000 0.865 334 L CB -0.825 41.206 42.059 -0.046 0.000 1.073 334 L HN 0.474 nan 8.230 nan 0.000 0.460 335 E N 0.000 120.187 120.200 -0.022 0.000 2.725 335 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 335 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 335 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440