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 1dg6_1_A DATA FIRST_RESID 120 DATA SEQUENCE QRVAAHITGT RXXXXXXXXX XXKNEKALGR KINSWESSRS GHSFLSNLHL DATA SEQUENCE RNGELVIHEK GFYYIYSQTY FRFQEXXKEN TKNDKQMVQY IYKYTSYPAP DATA SEQUENCE ILLMKSARNS CWSKDAEYGL YSIYQGGIFE LKENDRIFVS VTNEHLIDMD DATA SEQUENCE HEASFFGAFL VG 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 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q C 0.000 176.035 176.000 0.058 0.000 1.003 120 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 120 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 121 R N 0.772 121.309 120.500 0.061 0.000 2.992 121 R HA -0.090 4.251 4.340 0.002 0.000 0.263 121 R C -1.123 175.252 176.300 0.124 0.000 0.902 121 R CA 0.684 56.835 56.100 0.084 0.000 0.667 121 R CB -1.968 28.370 30.300 0.063 0.000 1.504 121 R HN 0.475 nan 8.270 nan 0.000 0.489 122 V N 1.097 121.097 119.914 0.142 0.000 2.293 122 V HA 0.770 4.891 4.120 0.002 0.000 0.275 122 V C 0.382 176.627 176.094 0.251 0.000 1.021 122 V CA 0.107 62.513 62.300 0.176 0.000 0.815 122 V CB 1.362 33.273 31.823 0.148 0.000 1.025 122 V HN 0.692 nan 8.190 nan 0.000 0.448 123 A N 3.956 126.934 122.820 0.262 0.000 2.608 123 A HA 1.015 5.335 4.320 0.002 0.000 0.292 123 A C -0.976 176.650 177.584 0.070 0.000 1.066 123 A CA -0.072 52.149 52.037 0.307 0.000 0.676 123 A CB 1.855 21.125 19.000 0.450 0.000 1.277 123 A HN 1.662 nan 8.150 nan 0.000 0.413 124 A N 0.327 123.035 122.820 -0.186 0.000 2.547 124 A HA 0.786 5.106 4.320 0.002 0.000 0.297 124 A C -1.341 175.886 177.584 -0.596 0.000 1.056 124 A CA -0.192 51.455 52.037 -0.650 0.000 0.688 124 A CB 1.256 19.979 19.000 -0.462 0.000 1.282 124 A HN 2.017 nan 8.150 nan 0.000 0.400 125 H N 1.122 119.630 119.070 -0.936 0.000 3.018 125 H HA 0.673 5.230 4.556 0.001 0.000 0.334 125 H C -1.003 174.145 175.328 -0.300 0.000 0.983 125 H CA -0.417 55.386 56.048 -0.408 0.000 1.363 125 H CB 0.959 30.671 29.762 -0.084 0.000 1.668 125 H HN 0.863 nan 8.280 nan 0.000 0.513 126 I N 2.369 122.624 120.570 -0.524 0.000 2.689 126 I HA 0.742 4.913 4.170 0.002 0.000 0.299 126 I C -0.852 175.139 176.117 -0.210 0.000 1.059 126 I CA -0.801 60.331 61.300 -0.280 0.000 1.055 126 I CB 2.466 40.309 38.000 -0.261 0.000 1.243 126 I HN 0.645 nan 8.210 nan 0.000 0.425 127 T N 1.192 115.847 114.554 0.169 0.000 2.907 127 T HA 0.703 5.054 4.350 0.002 0.000 0.290 127 T C 0.421 175.504 174.700 0.638 0.000 1.066 127 T CA -0.481 61.871 62.100 0.421 0.000 1.012 127 T CB 1.292 70.438 68.868 0.464 0.000 1.184 127 T HN 1.009 nan 8.240 nan 0.000 0.522 128 G N -0.087 109.087 108.800 0.623 0.000 2.699 128 G HA2 0.379 4.340 3.960 0.002 0.000 0.246 128 G HA3 0.379 4.340 3.960 0.002 0.000 0.246 128 G C 0.963 176.041 174.900 0.297 0.000 1.219 128 G CA 0.104 45.426 45.100 0.370 0.000 0.866 128 G HN 1.199 nan 8.290 nan 0.000 0.572 129 T N -3.035 111.626 114.554 0.180 0.000 3.069 129 T HA 0.429 4.780 4.350 0.002 0.000 0.252 129 T C 0.686 175.472 174.700 0.143 0.000 1.053 129 T CA 0.393 62.583 62.100 0.149 0.000 0.964 129 T CB 0.082 69.005 68.868 0.093 0.000 1.005 129 T HN 0.994 nan 8.240 nan 0.000 0.532 143 N N 1.259 119.948 118.700 -0.018 0.000 2.368 143 N HA -0.016 4.725 4.740 0.002 0.000 0.178 143 N C 0.188 175.699 175.510 0.001 0.000 1.076 143 N CA -0.284 52.758 53.050 -0.013 0.000 0.889 143 N CB 0.299 38.781 38.487 -0.008 0.000 1.040 143 N HN 0.141 nan 8.380 nan 0.000 0.463 144 E N 1.321 121.534 120.200 0.022 0.000 2.413 144 E HA -0.003 4.348 4.350 0.002 0.000 0.263 144 E C -0.552 176.045 176.600 -0.005 0.000 1.015 144 E CA -0.003 56.407 56.400 0.018 0.000 0.916 144 E CB 0.495 30.221 29.700 0.043 0.000 0.947 144 E HN -0.085 nan 8.360 nan 0.000 0.440 145 K N 1.639 122.020 120.400 -0.031 0.000 2.123 145 K HA 0.393 4.714 4.320 0.002 0.000 0.259 145 K C -0.590 175.923 176.600 -0.145 0.000 0.960 145 K CA -0.684 55.558 56.287 -0.074 0.000 0.872 145 K CB 1.726 34.187 32.500 -0.065 0.000 1.079 145 K HN 0.570 nan 8.250 nan 0.000 0.440 146 A N 3.168 125.816 122.820 -0.288 0.000 2.498 146 A HA 0.217 4.538 4.320 0.002 0.000 0.239 146 A C 0.183 177.572 177.584 -0.326 0.000 1.068 146 A CA -0.176 51.511 52.037 -0.584 0.000 0.766 146 A CB -0.229 18.218 19.000 -0.922 0.000 1.003 146 A HN 0.629 nan 8.150 nan 0.000 0.497 147 L N 1.964 123.006 121.223 -0.302 0.000 2.466 147 L HA 0.538 4.879 4.340 0.002 0.000 0.257 147 L C 1.386 178.096 176.870 -0.267 0.000 1.189 147 L CA 0.773 55.402 54.840 -0.351 0.000 0.813 147 L CB 0.036 41.673 42.059 -0.703 0.000 1.118 147 L HN 1.280 nan 8.230 nan 0.000 0.471 148 G N 1.492 110.254 108.800 -0.062 0.000 2.645 148 G HA2 -0.237 3.724 3.960 0.002 0.000 0.239 148 G HA3 -0.237 3.724 3.960 0.002 0.000 0.239 148 G C -0.521 174.420 174.900 0.069 0.000 1.331 148 G CA -0.474 44.703 45.100 0.130 0.000 0.890 148 G HN 0.639 nan 8.290 nan 0.000 0.572 149 R N -0.036 120.525 120.500 0.101 0.000 2.534 149 R HA 0.468 4.809 4.340 0.002 0.000 0.301 149 R C 0.167 176.497 176.300 0.050 0.000 0.961 149 R CA -0.866 55.258 56.100 0.041 0.000 0.871 149 R CB 2.037 32.350 30.300 0.022 0.000 1.170 149 R HN 0.668 nan 8.270 nan 0.000 0.446 150 K N 3.486 123.889 120.400 0.005 0.000 2.412 150 K HA 0.136 4.457 4.320 0.002 0.000 0.281 150 K C -0.304 176.263 176.600 -0.056 0.000 1.027 150 K CA -0.129 56.164 56.287 0.009 0.000 0.989 150 K CB 0.518 32.904 32.500 -0.189 0.000 0.935 150 K HN 0.495 nan 8.250 nan 0.000 0.475 151 I N 4.801 125.338 120.570 -0.055 0.000 2.452 151 I HA -0.010 4.160 4.170 0.002 0.000 0.287 151 I C 0.446 176.400 176.117 -0.273 0.000 1.079 151 I CA -0.258 60.876 61.300 -0.276 0.000 1.387 151 I CB 0.519 38.206 38.000 -0.521 0.000 1.404 151 I HN 0.744 nan 8.210 nan 0.000 0.522 152 N N 2.240 120.777 118.700 -0.270 0.000 2.197 152 N HA -0.030 4.710 4.740 0.002 0.000 0.228 152 N C 0.319 175.734 175.510 -0.160 0.000 1.212 152 N CA -0.371 52.591 53.050 -0.146 0.000 0.883 152 N CB 0.362 38.799 38.487 -0.082 0.000 1.107 152 N HN 0.448 nan 8.380 nan 0.000 0.519 153 S N -1.405 114.099 115.700 -0.326 0.000 2.574 153 S HA 0.264 4.734 4.470 0.002 0.000 0.242 153 S C -0.289 174.235 174.600 -0.126 0.000 0.982 153 S CA -1.013 57.071 58.200 -0.193 0.000 0.977 153 S CB -0.864 62.221 63.200 -0.191 0.000 0.814 153 S HN 0.298 nan 8.310 nan 0.000 0.464 154 W N 2.479 123.813 121.300 0.056 0.000 2.170 154 W HA 0.331 4.992 4.660 0.002 0.000 0.342 154 W C 0.890 177.448 176.519 0.065 0.000 1.294 154 W CA -0.694 56.698 57.345 0.078 0.000 1.246 154 W CB 0.328 29.853 29.460 0.109 0.000 1.156 154 W HN 0.197 nan 8.180 nan 0.000 0.572 155 E N 1.344 121.755 120.200 0.351 0.000 2.417 155 E HA -0.011 4.340 4.350 0.002 0.000 0.261 155 E C 0.728 177.431 176.600 0.171 0.000 1.000 155 E CA 0.477 56.998 56.400 0.202 0.000 0.919 155 E CB 0.771 30.574 29.700 0.172 0.000 0.955 155 E HN 0.342 nan 8.360 nan 0.000 0.455 156 S N 1.922 117.699 115.700 0.128 0.000 2.539 156 S HA 0.225 4.696 4.470 0.002 0.000 0.221 156 S C 0.157 174.807 174.600 0.084 0.000 0.987 156 S CA -0.519 57.746 58.200 0.110 0.000 0.929 156 S CB 0.297 63.558 63.200 0.102 0.000 0.832 156 S HN 0.242 nan 8.310 nan 0.000 0.492 157 S N 2.324 118.070 115.700 0.076 0.000 2.651 157 S HA 0.485 4.956 4.470 0.002 0.000 0.291 157 S C -0.101 174.539 174.600 0.067 0.000 1.141 157 S CA -0.810 57.427 58.200 0.062 0.000 1.027 157 S CB 0.967 64.195 63.200 0.047 0.000 1.043 157 S HN 0.318 nan 8.310 nan 0.000 0.530 158 R N 1.962 122.502 120.500 0.065 0.000 2.387 158 R HA 0.180 4.520 4.340 0.002 0.000 0.321 158 R C -0.737 175.597 176.300 0.056 0.000 1.174 158 R CA 0.233 56.380 56.100 0.079 0.000 1.002 158 R CB -1.107 29.240 30.300 0.079 0.000 1.028 158 R HN 0.625 nan 8.270 nan 0.000 0.482 159 S N 2.143 117.875 115.700 0.054 0.000 3.021 159 S HA 0.240 4.711 4.470 0.002 0.000 0.252 159 S C 0.947 175.525 174.600 -0.037 0.000 0.996 159 S CA -0.043 58.157 58.200 -0.000 0.000 1.084 159 S CB 1.134 64.324 63.200 -0.016 0.000 1.021 159 S HN 0.845 nan 8.310 nan 0.000 0.566 160 G N 2.335 111.153 108.800 0.029 0.000 2.498 160 G HA2 -0.330 3.631 3.960 0.002 0.000 0.229 160 G HA3 -0.330 3.631 3.960 0.002 0.000 0.229 160 G C 0.546 175.470 174.900 0.039 0.000 1.156 160 G CA 0.353 45.460 45.100 0.011 0.000 0.680 160 G HN 0.576 nan 8.290 nan 0.000 0.512 161 H N 1.559 120.668 119.070 0.064 0.000 2.539 161 H HA 0.382 4.938 4.556 0.001 0.000 0.269 161 H C 1.284 176.794 175.328 0.303 0.000 0.980 161 H CA 0.871 57.034 56.048 0.191 0.000 1.152 161 H CB 0.137 30.056 29.762 0.262 0.000 1.407 161 H HN 0.616 nan 8.280 nan 0.000 0.564 162 S N 1.159 117.038 115.700 0.298 0.000 2.462 162 S HA 0.541 5.012 4.470 0.002 0.000 0.294 162 S C -0.351 174.415 174.600 0.277 0.000 1.144 162 S CA -0.893 57.468 58.200 0.268 0.000 1.088 162 S CB 1.071 64.363 63.200 0.153 0.000 1.009 162 S HN 0.262 nan 8.310 nan 0.000 0.484 163 F N 0.265 120.283 119.950 0.113 0.000 2.626 163 F HA 0.856 5.384 4.527 0.001 0.000 0.311 163 F C -1.995 173.835 175.800 0.051 0.000 1.088 163 F CA -1.646 56.398 58.000 0.073 0.000 0.949 163 F CB 1.030 40.071 39.000 0.068 0.000 1.322 163 F HN 0.463 nan 8.300 nan 0.000 0.461 164 L N 2.090 123.366 121.223 0.088 0.000 2.408 164 L HA 0.672 5.013 4.340 0.002 0.000 0.268 164 L C -0.681 176.291 176.870 0.170 0.000 0.986 164 L CA -0.847 53.976 54.840 -0.029 0.000 0.820 164 L CB 2.204 44.251 42.059 -0.019 0.000 1.303 164 L HN 0.839 nan 8.230 nan 0.000 0.411 165 S N 2.820 118.609 115.700 0.149 0.000 2.775 165 S HA 0.363 4.834 4.470 0.002 0.000 0.277 165 S C -0.113 174.543 174.600 0.093 0.000 1.156 165 S CA -0.492 57.819 58.200 0.186 0.000 1.081 165 S CB 0.184 63.564 63.200 0.298 0.000 1.054 165 S HN 0.763 nan 8.310 nan 0.000 0.482 166 N N 1.691 120.422 118.700 0.051 0.000 2.741 166 N HA -0.156 4.585 4.740 0.002 0.000 0.250 166 N C -1.143 174.188 175.510 -0.298 0.000 1.115 166 N CA 1.081 54.134 53.050 0.004 0.000 0.724 166 N CB -1.182 37.368 38.487 0.106 0.000 1.090 166 N HN 0.528 nan 8.380 nan 0.000 0.558 167 L N -0.229 120.755 121.223 -0.399 0.000 2.359 167 L HA 0.559 4.900 4.340 0.002 0.000 0.256 167 L C 0.424 177.101 176.870 -0.322 0.000 1.026 167 L CA -0.784 53.726 54.840 -0.551 0.000 0.828 167 L CB 1.844 43.725 42.059 -0.297 0.000 1.406 167 L HN 0.213 nan 8.230 nan 0.000 0.413 168 H N 0.068 118.998 119.070 -0.233 0.000 2.941 168 H HA 0.728 5.284 4.556 0.001 0.000 0.344 168 H C -1.839 173.473 175.328 -0.027 0.000 1.235 168 H CA -1.051 54.973 56.048 -0.041 0.000 1.149 168 H CB 2.032 31.857 29.762 0.106 0.000 1.885 168 H HN 0.469 nan 8.280 nan 0.000 0.558 169 L N 1.230 122.520 121.223 0.113 0.000 2.333 169 L HA 0.594 4.935 4.340 0.002 0.000 0.280 169 L C -0.810 176.158 176.870 0.163 0.000 1.004 169 L CA -0.373 54.503 54.840 0.060 0.000 0.820 169 L CB 1.398 43.496 42.059 0.066 0.000 1.247 169 L HN 0.748 nan 8.230 nan 0.000 0.416 170 R N 3.719 124.289 120.500 0.116 0.000 2.515 170 R HA 0.486 4.827 4.340 0.002 0.000 0.291 170 R C -0.664 175.692 176.300 0.093 0.000 1.046 170 R CA -0.306 55.876 56.100 0.137 0.000 0.914 170 R CB 0.685 31.097 30.300 0.188 0.000 1.191 170 R HN 0.709 nan 8.270 nan 0.000 0.435 171 N N 3.003 121.751 118.700 0.079 0.000 2.727 171 N HA -0.212 4.529 4.740 0.002 0.000 0.249 171 N C 0.500 176.051 175.510 0.068 0.000 1.048 171 N CA 1.743 54.820 53.050 0.045 0.000 0.714 171 N CB -1.186 37.302 38.487 0.002 0.000 0.959 171 N HN 1.101 nan 8.380 nan 0.000 0.544 172 G N -1.216 107.677 108.800 0.155 0.000 2.179 172 G HA2 -0.330 3.631 3.960 0.002 0.000 0.260 172 G HA3 -0.330 3.631 3.960 0.002 0.000 0.260 172 G C -0.234 174.898 174.900 0.388 0.000 0.977 172 G CA 0.686 45.965 45.100 0.297 0.000 0.641 172 G HN 0.597 nan 8.290 nan 0.000 0.533 173 E N -0.057 120.296 120.200 0.256 0.000 2.191 173 E HA 0.614 4.965 4.350 0.002 0.000 0.278 173 E C 0.164 176.843 176.600 0.132 0.000 0.972 173 E CA -0.812 55.754 56.400 0.278 0.000 0.804 173 E CB 1.691 31.521 29.700 0.216 0.000 1.110 173 E HN 0.251 nan 8.360 nan 0.000 0.394 174 L N 3.006 124.278 121.223 0.081 0.000 2.319 174 L HA 0.232 4.573 4.340 0.002 0.000 0.280 174 L C -0.569 176.192 176.870 -0.182 0.000 1.099 174 L CA -0.659 54.075 54.840 -0.176 0.000 0.828 174 L CB 0.784 42.594 42.059 -0.414 0.000 1.150 174 L HN 0.278 nan 8.230 nan 0.000 0.442 175 V N 4.963 124.684 119.914 -0.321 0.000 2.398 175 V HA 0.334 4.455 4.120 0.002 0.000 0.286 175 V C 0.324 176.288 176.094 -0.217 0.000 1.026 175 V CA -0.686 61.429 62.300 -0.308 0.000 0.868 175 V CB 1.738 33.201 31.823 -0.600 0.000 0.982 175 V HN 0.403 nan 8.190 nan 0.000 0.443 176 I N 4.450 124.953 120.570 -0.110 0.000 2.395 176 I HA 0.297 4.468 4.170 0.002 0.000 0.289 176 I C 1.186 177.420 176.117 0.196 0.000 1.023 176 I CA 0.315 61.566 61.300 -0.081 0.000 1.350 176 I CB 0.561 38.453 38.000 -0.180 0.000 1.409 176 I HN 0.747 nan 8.210 nan 0.000 0.507 177 H N 3.199 122.295 119.070 0.043 0.000 2.557 177 H HA 0.220 4.776 4.556 0.001 0.000 0.281 177 H C -0.236 175.151 175.328 0.098 0.000 0.990 177 H CA 0.008 56.109 56.048 0.087 0.000 1.278 177 H CB 1.151 30.980 29.762 0.111 0.000 1.451 177 H HN 0.483 nan 8.280 nan 0.000 0.516 178 E N 2.372 122.736 120.200 0.273 0.000 2.191 178 E HA 0.134 4.485 4.350 0.002 0.000 0.263 178 E C -0.610 176.133 176.600 0.238 0.000 0.881 178 E CA -0.572 55.958 56.400 0.217 0.000 0.757 178 E CB 2.409 32.228 29.700 0.199 0.000 1.147 178 E HN 0.394 nan 8.360 nan 0.000 0.414 179 K N 0.834 121.322 120.400 0.147 0.000 2.414 179 K HA 0.548 4.869 4.320 0.002 0.000 0.272 179 K C 0.404 177.059 176.600 0.091 0.000 0.993 179 K CA -0.205 56.160 56.287 0.130 0.000 0.964 179 K CB 0.638 33.170 32.500 0.053 0.000 0.925 179 K HN 0.570 nan 8.250 nan 0.000 0.487 180 G N 1.197 110.051 108.800 0.090 0.000 2.343 180 G HA2 0.198 4.159 3.960 0.002 0.000 0.289 180 G HA3 0.198 4.159 3.960 0.002 0.000 0.289 180 G C -1.726 173.139 174.900 -0.059 0.000 1.295 180 G CA -1.144 43.857 45.100 -0.164 0.000 0.869 180 G HN 0.358 nan 8.290 nan 0.000 0.522 181 F N 0.729 120.661 119.950 -0.031 0.000 2.420 181 F HA 0.652 5.180 4.527 0.002 0.000 0.352 181 F C -0.125 175.601 175.800 -0.123 0.000 1.108 181 F CA -0.562 57.439 58.000 0.001 0.000 1.162 181 F CB 0.789 39.773 39.000 -0.028 0.000 1.118 181 F HN 0.267 nan 8.300 nan 0.000 0.510 182 Y N 2.305 122.719 120.300 0.191 0.000 2.364 182 Y HA 0.286 4.838 4.550 0.002 0.000 0.340 182 Y C -0.548 175.348 175.900 -0.005 0.000 0.975 182 Y CA -1.366 56.767 58.100 0.055 0.000 1.089 182 Y CB 1.207 39.686 38.460 0.031 0.000 1.192 182 Y HN 0.498 nan 8.280 nan 0.000 0.454 183 Y N 4.706 124.854 120.300 -0.254 0.000 2.393 183 Y HA 0.521 5.072 4.550 0.001 0.000 0.338 183 Y C -0.741 175.107 175.900 -0.086 0.000 1.029 183 Y CA -0.469 57.462 58.100 -0.281 0.000 1.239 183 Y CB 0.151 38.169 38.460 -0.736 0.000 1.170 183 Y HN 0.468 nan 8.280 nan 0.000 0.515 184 I N 8.349 128.684 120.570 -0.392 0.000 2.474 184 I HA 0.353 4.524 4.170 0.002 0.000 0.294 184 I C -1.177 174.766 176.117 -0.290 0.000 1.005 184 I CA -1.032 60.136 61.300 -0.220 0.000 1.113 184 I CB 1.358 39.299 38.000 -0.099 0.000 1.289 184 I HN 0.621 nan 8.210 nan 0.000 0.436 185 Y N 2.996 123.212 120.300 -0.141 0.000 2.625 185 Y HA 0.819 5.369 4.550 0.001 0.000 0.338 185 Y C -0.850 175.060 175.900 0.018 0.000 1.123 185 Y CA -1.185 56.823 58.100 -0.154 0.000 1.046 185 Y CB 1.709 40.211 38.460 0.071 0.000 1.299 185 Y HN 0.443 nan 8.280 nan 0.000 0.464 186 S N 1.011 116.670 115.700 -0.069 0.000 2.537 186 S HA 0.430 4.901 4.470 0.002 0.000 0.270 186 S C -2.029 172.496 174.600 -0.126 0.000 1.142 186 S CA -0.647 57.530 58.200 -0.038 0.000 0.870 186 S CB 1.907 65.033 63.200 -0.124 0.000 1.112 186 S HN 0.902 nan 8.310 nan 0.000 0.466 187 Q N 1.912 121.578 119.800 -0.223 0.000 2.331 187 Q HA 0.654 4.995 4.340 0.002 0.000 0.267 187 Q C -1.293 174.596 176.000 -0.184 0.000 1.006 187 Q CA -0.573 55.062 55.803 -0.281 0.000 0.818 187 Q CB 1.574 29.904 28.738 -0.680 0.000 1.276 187 Q HN 0.752 nan 8.270 nan 0.000 0.450 188 T N 1.088 115.632 114.554 -0.017 0.000 2.840 188 T HA 0.282 4.633 4.350 0.002 0.000 0.287 188 T C -1.164 173.575 174.700 0.065 0.000 0.991 188 T CA -0.597 61.496 62.100 -0.012 0.000 0.964 188 T CB 0.764 69.587 68.868 -0.075 0.000 0.954 188 T HN 0.475 nan 8.240 nan 0.000 0.438 189 Y N 4.129 124.356 120.300 -0.121 0.000 2.425 189 Y HA 0.543 5.094 4.550 0.002 0.000 0.347 189 Y C -1.295 174.553 175.900 -0.086 0.000 0.976 189 Y CA -2.482 55.608 58.100 -0.018 0.000 1.190 189 Y CB -0.164 38.295 38.460 -0.001 0.000 1.136 189 Y HN 0.641 nan 8.280 nan 0.000 0.517 190 F N 6.200 126.252 119.950 0.171 0.000 2.411 190 F HA 0.517 5.045 4.527 0.001 0.000 0.350 190 F C 0.410 176.140 175.800 -0.117 0.000 1.114 190 F CA -0.300 57.727 58.000 0.044 0.000 1.135 190 F CB 0.959 40.067 39.000 0.180 0.000 1.120 190 F HN 0.376 nan 8.300 nan 0.000 0.495 191 R N 4.864 125.307 120.500 -0.096 0.000 2.564 191 R HA 0.687 5.028 4.340 0.002 0.000 0.284 191 R C -2.009 174.294 176.300 0.004 0.000 1.031 191 R CA -0.591 55.346 56.100 -0.272 0.000 0.904 191 R CB 1.338 31.222 30.300 -0.694 0.000 1.199 191 R HN 0.598 nan 8.270 nan 0.000 0.443 192 F N 0.259 120.215 119.950 0.010 0.000 2.693 192 F HA 0.418 4.946 4.527 0.001 0.000 0.309 192 F C -1.307 174.548 175.800 0.091 0.000 1.129 192 F CA -1.161 56.855 58.000 0.028 0.000 0.948 192 F CB 1.469 40.486 39.000 0.028 0.000 1.315 192 F HN 0.464 nan 8.300 nan 0.000 0.447 193 Q N 1.553 121.524 119.800 0.284 0.000 2.222 193 Q HA 0.433 4.774 4.340 0.002 0.000 0.252 193 Q C -0.745 175.466 176.000 0.353 0.000 0.926 193 Q CA -0.391 55.564 55.803 0.253 0.000 0.899 193 Q CB 1.430 30.260 28.738 0.153 0.000 1.250 193 Q HN 0.625 nan 8.270 nan 0.000 0.441 198 E N 2.735 122.947 120.200 0.020 0.000 2.465 198 E HA 0.019 4.370 4.350 0.002 0.000 0.260 198 E C -0.244 176.368 176.600 0.020 0.000 0.980 198 E CA 0.331 56.743 56.400 0.020 0.000 0.927 198 E CB 0.204 29.914 29.700 0.017 0.000 0.934 198 E HN 0.598 nan 8.360 nan 0.000 0.459 199 N N 2.080 120.794 118.700 0.023 0.000 2.738 199 N HA -0.150 4.591 4.740 0.002 0.000 0.249 199 N C -1.312 174.211 175.510 0.021 0.000 1.047 199 N CA 1.177 54.241 53.050 0.022 0.000 0.707 199 N CB -0.996 37.501 38.487 0.016 0.000 0.937 199 N HN 0.339 nan 8.380 nan 0.000 0.545 200 T N -0.241 114.328 114.554 0.026 0.000 3.170 200 T HA 0.200 4.551 4.350 0.002 0.000 0.315 200 T C 1.055 175.770 174.700 0.024 0.000 0.967 200 T CA -0.660 61.451 62.100 0.018 0.000 1.024 200 T CB 2.363 71.237 68.868 0.010 0.000 1.018 200 T HN 0.161 nan 8.240 nan 0.000 0.449 201 K N 2.141 122.556 120.400 0.026 0.000 2.314 201 K HA 0.079 4.399 4.320 0.002 0.000 0.198 201 K C 0.757 177.355 176.600 -0.003 0.000 1.045 201 K CA 0.351 56.672 56.287 0.057 0.000 0.988 201 K CB 0.132 32.690 32.500 0.096 0.000 0.783 201 K HN 0.452 nan 8.250 nan 0.000 0.484 202 N N 2.907 121.570 118.700 -0.062 0.000 2.666 202 N HA -0.190 4.551 4.740 0.002 0.000 0.248 202 N C -1.287 174.062 175.510 -0.268 0.000 1.118 202 N CA 1.628 54.597 53.050 -0.135 0.000 0.722 202 N CB -1.288 37.140 38.487 -0.099 0.000 1.050 202 N HN 0.606 nan 8.380 nan 0.000 0.550 203 D N -0.074 120.113 120.400 -0.356 0.000 2.424 203 D HA 0.154 4.795 4.640 0.002 0.000 0.244 203 D C 0.173 176.202 176.300 -0.452 0.000 1.134 203 D CA 0.462 54.076 54.000 -0.645 0.000 0.881 203 D CB 1.098 41.328 40.800 -0.949 0.000 1.191 203 D HN 0.113 nan 8.370 nan 0.000 0.445 204 K N 1.572 121.669 120.400 -0.505 0.000 2.292 204 K HA 0.229 4.550 4.320 0.002 0.000 0.257 204 K C -0.342 176.026 176.600 -0.386 0.000 0.940 204 K CA -0.659 55.379 56.287 -0.416 0.000 0.811 204 K CB 2.174 34.366 32.500 -0.513 0.000 1.120 204 K HN 0.349 nan 8.250 nan 0.000 0.428 205 Q N 3.146 122.777 119.800 -0.283 0.000 2.360 205 Q HA 0.299 4.640 4.340 0.002 0.000 0.254 205 Q C -0.736 175.068 176.000 -0.328 0.000 0.975 205 Q CA -0.113 55.538 55.803 -0.253 0.000 0.912 205 Q CB 1.245 29.901 28.738 -0.135 0.000 1.212 205 Q HN 0.337 nan 8.270 nan 0.000 0.452 206 M N 3.254 122.553 119.600 -0.502 0.000 2.061 206 M HA 0.375 4.856 4.480 0.002 0.000 0.346 206 M C -0.968 174.987 176.300 -0.576 0.000 1.112 206 M CA -0.563 54.231 55.300 -0.843 0.000 1.021 206 M CB 1.165 32.910 32.600 -1.425 0.000 1.530 206 M HN 0.236 nan 8.290 nan 0.000 0.437 207 V N 2.803 122.516 119.914 -0.334 0.000 2.656 207 V HA 0.431 4.551 4.120 0.002 0.000 0.307 207 V C -0.526 175.433 176.094 -0.225 0.000 1.051 207 V CA -0.826 61.280 62.300 -0.323 0.000 0.893 207 V CB 1.938 33.499 31.823 -0.438 0.000 0.999 207 V HN 0.759 nan 8.190 nan 0.000 0.426 208 Q N 2.719 122.360 119.800 -0.265 0.000 2.316 208 Q HA 0.547 4.888 4.340 0.002 0.000 0.264 208 Q C -2.063 173.711 176.000 -0.377 0.000 0.987 208 Q CA -0.553 55.155 55.803 -0.159 0.000 0.852 208 Q CB 1.714 30.447 28.738 -0.008 0.000 1.287 208 Q HN 0.737 nan 8.270 nan 0.000 0.448 209 Y N 3.038 123.316 120.300 -0.036 0.000 2.393 209 Y HA 0.506 5.057 4.550 0.001 0.000 0.341 209 Y C -0.158 175.586 175.900 -0.261 0.000 0.988 209 Y CA -0.743 57.255 58.100 -0.170 0.000 1.078 209 Y CB 1.555 39.977 38.460 -0.065 0.000 1.203 209 Y HN 0.466 nan 8.280 nan 0.000 0.453 210 I N 3.950 124.342 120.570 -0.297 0.000 2.382 210 I HA 0.318 4.489 4.170 0.002 0.000 0.286 210 I C -1.184 174.560 176.117 -0.622 0.000 1.002 210 I CA -0.715 60.348 61.300 -0.394 0.000 1.135 210 I CB 0.989 38.784 38.000 -0.341 0.000 1.288 210 I HN 0.529 nan 8.210 nan 0.000 0.448 211 Y N 5.000 124.886 120.300 -0.689 0.000 2.528 211 Y HA 0.519 5.070 4.550 0.001 0.000 0.335 211 Y C 0.004 175.470 175.900 -0.723 0.000 1.093 211 Y CA -0.668 56.923 58.100 -0.848 0.000 1.134 211 Y CB 2.006 39.553 38.460 -1.522 0.000 1.253 211 Y HN 0.378 nan 8.280 nan 0.000 0.478 212 K N 1.692 121.904 120.400 -0.312 0.000 2.397 212 K HA 0.427 4.748 4.320 0.002 0.000 0.253 212 K C -2.089 174.461 176.600 -0.082 0.000 0.932 212 K CA -0.649 55.546 56.287 -0.153 0.000 0.795 212 K CB 1.000 33.420 32.500 -0.133 0.000 1.159 212 K HN 0.616 nan 8.250 nan 0.000 0.424 213 Y N 1.704 122.081 120.300 0.129 0.000 2.320 213 Y HA 0.278 4.829 4.550 0.001 0.000 0.334 213 Y C 0.897 176.855 175.900 0.097 0.000 1.055 213 Y CA 0.136 58.322 58.100 0.143 0.000 1.143 213 Y CB 2.060 40.619 38.460 0.165 0.000 1.193 213 Y HN 0.720 nan 8.280 nan 0.000 0.477 214 T N -0.111 114.618 114.554 0.292 0.000 2.551 214 T HA 0.290 4.641 4.350 0.002 0.000 0.249 214 T C -0.326 174.498 174.700 0.206 0.000 0.851 214 T CA -0.437 61.779 62.100 0.193 0.000 1.149 214 T CB 0.312 69.257 68.868 0.130 0.000 1.456 214 T HN 0.435 nan 8.240 nan 0.000 0.514 215 S N 1.500 117.301 115.700 0.169 0.000 3.983 215 S HA 0.415 4.886 4.470 0.002 0.000 0.194 215 S C -0.765 173.978 174.600 0.238 0.000 1.464 215 S CA -0.550 57.743 58.200 0.156 0.000 1.021 215 S CB -1.126 62.141 63.200 0.111 0.000 1.424 215 S HN 0.553 nan 8.310 nan 0.000 0.473 216 Y N 0.872 121.226 120.300 0.091 0.000 2.544 216 Y HA 0.462 5.013 4.550 0.001 0.000 0.342 216 Y C -2.633 173.336 175.900 0.115 0.000 1.062 216 Y CA -1.985 56.166 58.100 0.085 0.000 1.023 216 Y CB 1.441 39.947 38.460 0.076 0.000 1.308 216 Y HN 0.103 nan 8.280 nan 0.000 0.457 217 P HA 0.105 nan 4.420 nan 0.000 0.221 217 P C -0.823 176.486 177.300 0.015 0.000 1.150 217 P CA 1.337 64.335 63.100 -0.171 0.000 0.800 217 P CB 0.294 31.818 31.700 -0.293 0.000 0.787 218 A N 0.012 122.850 122.820 0.030 0.000 2.337 218 A HA 0.619 4.940 4.320 0.002 0.000 0.331 218 A C -2.576 175.108 177.584 0.168 0.000 1.137 218 A CA -2.017 50.111 52.037 0.151 0.000 0.807 218 A CB 0.424 19.501 19.000 0.129 0.000 1.250 218 A HN -0.100 nan 8.150 nan 0.000 0.468 219 P HA 0.328 nan 4.420 nan 0.000 0.272 219 P C -0.935 176.349 177.300 -0.026 0.000 1.223 219 P CA 0.232 63.083 63.100 -0.415 0.000 0.784 219 P CB 0.663 31.952 31.700 -0.686 0.000 0.923 220 I N 2.475 123.045 120.570 -0.000 0.000 2.362 220 I HA 0.180 4.351 4.170 0.002 0.000 0.289 220 I C 0.402 176.467 176.117 -0.086 0.000 0.994 220 I CA -1.177 60.125 61.300 0.003 0.000 1.158 220 I CB 1.492 39.456 38.000 -0.060 0.000 1.315 220 I HN 0.181 nan 8.210 nan 0.000 0.451 221 L N 7.368 128.477 121.223 -0.190 0.000 2.410 221 L HA 0.188 4.529 4.340 0.002 0.000 0.273 221 L C 0.403 177.008 176.870 -0.442 0.000 1.144 221 L CA 0.676 55.131 54.840 -0.641 0.000 0.863 221 L CB 0.522 42.258 42.059 -0.538 0.000 1.140 221 L HN 0.619 nan 8.230 nan 0.000 0.463 222 L N 4.291 125.170 121.223 -0.573 0.000 2.200 222 L HA 0.251 4.592 4.340 0.002 0.000 0.200 222 L C 0.482 177.116 176.870 -0.394 0.000 1.072 222 L CA 0.508 54.971 54.840 -0.628 0.000 0.787 222 L CB -0.089 41.258 42.059 -1.185 0.000 0.957 222 L HN 0.563 nan 8.230 nan 0.000 0.459 223 M N -0.063 119.315 119.600 -0.371 0.000 2.421 223 M HA 0.335 4.816 4.480 0.002 0.000 0.287 223 M C -1.453 174.733 176.300 -0.190 0.000 1.183 223 M CA -0.455 54.733 55.300 -0.186 0.000 0.916 223 M CB 3.190 35.703 32.600 -0.145 0.000 1.701 223 M HN -0.074 nan 8.290 nan 0.000 0.470 224 K N 0.505 120.828 120.400 -0.127 0.000 2.464 224 K HA 0.831 5.152 4.320 0.002 0.000 0.253 224 K C -1.359 175.152 176.600 -0.149 0.000 0.933 224 K CA -0.733 55.447 56.287 -0.177 0.000 0.801 224 K CB 2.505 34.926 32.500 -0.132 0.000 1.271 224 K HN 0.514 nan 8.250 nan 0.000 0.430 225 S N 1.056 116.640 115.700 -0.192 0.000 2.575 225 S HA 0.763 5.234 4.470 0.002 0.000 0.278 225 S C -1.691 172.820 174.600 -0.148 0.000 1.139 225 S CA -0.450 57.682 58.200 -0.114 0.000 0.954 225 S CB 1.430 64.598 63.200 -0.053 0.000 1.054 225 S HN 0.894 nan 8.310 nan 0.000 0.483 226 A N 4.482 127.235 122.820 -0.111 0.000 2.454 226 A HA 0.988 5.309 4.320 0.002 0.000 0.302 226 A C -1.035 176.486 177.584 -0.104 0.000 1.079 226 A CA -0.876 51.075 52.037 -0.144 0.000 0.731 226 A CB 1.378 20.299 19.000 -0.133 0.000 1.299 226 A HN 0.712 nan 8.150 nan 0.000 0.413 227 R N 1.438 121.836 120.500 -0.171 0.000 2.771 227 R HA 0.417 4.758 4.340 0.002 0.000 0.274 227 R C -1.194 174.957 176.300 -0.248 0.000 0.987 227 R CA -0.704 55.305 56.100 -0.152 0.000 0.908 227 R CB 1.765 31.987 30.300 -0.130 0.000 1.213 227 R HN 0.995 nan 8.270 nan 0.000 0.468 228 N N -0.542 118.046 118.700 -0.187 0.000 2.466 228 N HA 0.199 4.940 4.740 0.002 0.000 0.294 228 N C -0.425 174.850 175.510 -0.393 0.000 1.129 228 N CA -0.494 52.398 53.050 -0.263 0.000 0.931 228 N CB 1.561 39.998 38.487 -0.083 0.000 1.193 228 N HN 0.550 nan 8.380 nan 0.000 0.500 229 S N 0.045 115.430 115.700 -0.525 0.000 2.603 229 S HA 0.120 4.591 4.470 0.002 0.000 0.268 229 S C 0.658 175.115 174.600 -0.237 0.000 1.317 229 S CA -0.942 57.006 58.200 -0.421 0.000 1.012 229 S CB 0.512 63.544 63.200 -0.280 0.000 0.926 229 S HN 0.759 nan 8.310 nan 0.000 0.539 230 C N 2.597 121.937 119.300 0.066 0.000 2.538 230 C HA 0.123 4.584 4.460 0.002 0.000 0.408 230 C C 0.990 175.973 174.990 -0.011 0.000 1.421 230 C CA -0.265 58.808 59.018 0.092 0.000 1.642 230 C CB -1.490 26.331 27.740 0.136 0.000 2.553 230 C HN 0.938 nan 8.230 nan 0.000 0.604 231 W N 3.352 124.677 121.300 0.041 0.000 3.139 231 W HA 0.195 4.856 4.660 0.001 0.000 0.260 231 W C 1.780 178.313 176.519 0.022 0.000 1.312 231 W CA 0.092 57.451 57.345 0.023 0.000 1.606 231 W CB -0.316 29.150 29.460 0.010 0.000 1.118 231 W HN 0.750 nan 8.180 nan 0.000 0.675 232 S N 1.748 117.573 115.700 0.208 0.000 2.549 232 S HA 0.002 4.473 4.470 0.002 0.000 0.283 232 S C 1.495 176.151 174.600 0.094 0.000 1.320 232 S CA -0.247 58.032 58.200 0.130 0.000 1.058 232 S CB 0.647 63.895 63.200 0.080 0.000 0.882 232 S HN 0.417 nan 8.310 nan 0.000 0.498 233 K N 2.783 123.233 120.400 0.083 0.000 2.442 233 K HA 0.008 4.329 4.320 0.002 0.000 0.198 233 K C 0.254 176.880 176.600 0.043 0.000 1.042 233 K CA 1.134 57.458 56.287 0.062 0.000 0.958 233 K CB 0.001 32.536 32.500 0.057 0.000 0.766 233 K HN 0.409 nan 8.250 nan 0.000 0.474 234 D N 1.468 121.888 120.400 0.034 0.000 2.340 234 D HA 0.081 4.722 4.640 0.002 0.000 0.220 234 D C -0.042 176.254 176.300 -0.007 0.000 1.039 234 D CA 0.264 54.273 54.000 0.014 0.000 0.866 234 D CB 0.275 41.080 40.800 0.008 0.000 0.913 234 D HN 0.400 nan 8.370 nan 0.000 0.523 235 A N 0.858 123.680 122.820 0.003 0.000 2.491 235 A HA 0.072 4.393 4.320 0.002 0.000 0.261 235 A C 1.017 178.586 177.584 -0.024 0.000 1.101 235 A CA 0.123 52.140 52.037 -0.034 0.000 0.772 235 A CB 0.301 19.313 19.000 0.020 0.000 1.043 235 A HN 0.059 nan 8.150 nan 0.000 0.501 236 E N 0.739 120.878 120.200 -0.103 0.000 2.389 236 E HA 0.167 4.518 4.350 0.002 0.000 0.199 236 E C -0.713 175.942 176.600 0.092 0.000 0.978 236 E CA 0.494 56.897 56.400 0.005 0.000 0.912 236 E CB 0.373 30.093 29.700 0.033 0.000 0.907 236 E HN 0.876 nan 8.360 nan 0.000 0.494 237 Y N -2.258 118.030 120.300 -0.020 0.000 2.689 237 Y HA 0.687 5.238 4.550 0.001 0.000 0.333 237 Y C -0.538 175.156 175.900 -0.343 0.000 1.208 237 Y CA -1.578 56.429 58.100 -0.154 0.000 1.055 237 Y CB 0.849 39.219 38.460 -0.149 0.000 1.304 237 Y HN -0.168 nan 8.280 nan 0.000 0.455 238 G N 1.212 109.650 108.800 -0.603 0.000 2.701 238 G HA2 0.626 4.587 3.960 0.002 0.000 0.300 238 G HA3 0.626 4.587 3.960 0.002 0.000 0.300 238 G C -2.240 172.347 174.900 -0.520 0.000 1.410 238 G CA -1.144 43.529 45.100 -0.713 0.000 1.014 238 G HN 0.737 nan 8.290 nan 0.000 0.509 239 L N 1.753 122.707 121.223 -0.448 0.000 2.377 239 L HA 0.448 4.789 4.340 0.002 0.000 0.270 239 L C -1.461 175.197 176.870 -0.352 0.000 0.991 239 L CA -0.793 53.955 54.840 -0.152 0.000 0.851 239 L CB 1.533 43.610 42.059 0.030 0.000 1.218 239 L HN 0.528 nan 8.230 nan 0.000 0.420 240 Y N 0.854 121.327 120.300 0.289 0.000 2.609 240 Y HA 0.283 4.834 4.550 0.001 0.000 0.350 240 Y C 0.300 176.453 175.900 0.423 0.000 1.050 240 Y CA -0.515 57.747 58.100 0.270 0.000 1.290 240 Y CB 1.837 40.401 38.460 0.174 0.000 1.094 240 Y HN 0.441 nan 8.280 nan 0.000 0.583 241 S N 4.073 120.015 115.700 0.404 0.000 2.499 241 S HA 0.502 4.973 4.470 0.002 0.000 0.275 241 S C -0.061 174.705 174.600 0.277 0.000 1.257 241 S CA -0.323 58.063 58.200 0.310 0.000 1.050 241 S CB 0.331 63.555 63.200 0.041 0.000 0.937 241 S HN 0.437 nan 8.310 nan 0.000 0.490 242 I N 3.840 124.587 120.570 0.296 0.000 2.382 242 I HA 0.324 4.495 4.170 0.002 0.000 0.286 242 I C -0.921 175.313 176.117 0.196 0.000 1.002 242 I CA -0.697 60.745 61.300 0.237 0.000 1.135 242 I CB 1.090 39.240 38.000 0.251 0.000 1.288 242 I HN 0.606 nan 8.210 nan 0.000 0.448 243 Y N 7.461 127.816 120.300 0.092 0.000 2.377 243 Y HA 0.546 5.097 4.550 0.001 0.000 0.339 243 Y C -0.584 175.385 175.900 0.114 0.000 1.011 243 Y CA -0.356 57.807 58.100 0.104 0.000 1.093 243 Y CB 1.343 39.878 38.460 0.125 0.000 1.201 243 Y HN 0.612 nan 8.280 nan 0.000 0.455 244 Q N 3.915 123.448 119.800 -0.445 0.000 2.534 244 Q HA 0.863 5.203 4.340 0.002 0.000 0.290 244 Q C -1.664 174.079 176.000 -0.428 0.000 0.991 244 Q CA -1.176 54.486 55.803 -0.234 0.000 0.783 244 Q CB 2.503 31.192 28.738 -0.081 0.000 1.470 244 Q HN 0.955 nan 8.270 nan 0.000 0.406 245 G N -1.038 107.712 108.800 -0.083 0.000 2.608 245 G HA2 0.786 4.747 3.960 0.002 0.000 0.291 245 G HA3 0.786 4.747 3.960 0.002 0.000 0.291 245 G C -1.240 173.611 174.900 -0.081 0.000 1.425 245 G CA -0.313 44.682 45.100 -0.174 0.000 0.787 245 G HN 1.009 nan 8.290 nan 0.000 0.484 246 G N -1.361 107.255 108.800 -0.307 0.000 2.466 246 G HA2 0.539 4.500 3.960 0.002 0.000 0.291 246 G HA3 0.539 4.500 3.960 0.002 0.000 0.291 246 G C -1.596 173.243 174.900 -0.101 0.000 1.460 246 G CA -0.770 44.313 45.100 -0.028 0.000 0.791 246 G HN 0.751 nan 8.290 nan 0.000 0.505 247 I N 0.205 120.628 120.570 -0.244 0.000 2.359 247 I HA 0.601 4.772 4.170 0.002 0.000 0.294 247 I C -0.905 174.834 176.117 -0.631 0.000 0.987 247 I CA -0.484 60.688 61.300 -0.213 0.000 1.225 247 I CB 1.252 39.166 38.000 -0.145 0.000 1.366 247 I HN 0.247 nan 8.210 nan 0.000 0.466 248 F N 3.073 123.062 119.950 0.065 0.000 2.565 248 F HA 0.359 4.887 4.527 0.001 0.000 0.313 248 F C 0.179 176.126 175.800 0.244 0.000 1.091 248 F CA -0.881 57.177 58.000 0.098 0.000 0.915 248 F CB 1.751 40.768 39.000 0.027 0.000 1.208 248 F HN 0.372 nan 8.300 nan 0.000 0.453 249 E N 3.109 123.553 120.200 0.406 0.000 2.257 249 E HA 0.502 4.853 4.350 0.002 0.000 0.278 249 E C -1.429 175.335 176.600 0.273 0.000 1.049 249 E CA -0.033 56.605 56.400 0.396 0.000 0.876 249 E CB 0.541 30.447 29.700 0.344 0.000 1.035 249 E HN 0.510 nan 8.360 nan 0.000 0.419 250 L N 4.000 125.379 121.223 0.260 0.000 2.341 250 L HA 0.542 4.883 4.340 0.002 0.000 0.267 250 L C -0.024 176.917 176.870 0.118 0.000 1.009 250 L CA -1.116 53.810 54.840 0.144 0.000 0.819 250 L CB 1.900 43.964 42.059 0.008 0.000 1.323 250 L HN 0.424 nan 8.230 nan 0.000 0.425 251 K N 0.682 121.126 120.400 0.073 0.000 2.166 251 K HA 0.304 4.625 4.320 0.002 0.000 0.245 251 K C -0.583 176.055 176.600 0.063 0.000 0.967 251 K CA -0.860 55.468 56.287 0.068 0.000 0.863 251 K CB 1.895 34.432 32.500 0.061 0.000 1.107 251 K HN 0.503 nan 8.250 nan 0.000 0.436 252 E N 1.772 122.016 120.200 0.074 0.000 2.608 252 E HA -0.198 4.152 4.350 0.002 0.000 0.259 252 E C -0.357 176.282 176.600 0.066 0.000 0.951 252 E CA 0.532 56.979 56.400 0.079 0.000 0.945 252 E CB 0.087 29.830 29.700 0.071 0.000 0.916 252 E HN 0.549 nan 8.360 nan 0.000 0.477 253 N N 1.933 120.677 118.700 0.073 0.000 2.936 253 N HA -0.175 4.566 4.740 0.002 0.000 0.236 253 N C -1.054 174.490 175.510 0.056 0.000 0.930 253 N CA 1.241 54.331 53.050 0.066 0.000 0.966 253 N CB -1.118 37.404 38.487 0.058 0.000 1.090 253 N HN 0.538 nan 8.380 nan 0.000 0.592 254 D N 0.940 121.367 120.400 0.045 0.000 2.400 254 D HA 0.183 4.824 4.640 0.002 0.000 0.238 254 D C 0.805 177.128 176.300 0.039 0.000 1.157 254 D CA 0.583 54.614 54.000 0.052 0.000 0.889 254 D CB 0.561 41.374 40.800 0.021 0.000 1.199 254 D HN 0.154 nan 8.370 nan 0.000 0.436 255 R N 0.877 121.445 120.500 0.113 0.000 2.561 255 R HA 0.584 4.925 4.340 0.002 0.000 0.297 255 R C -0.483 175.941 176.300 0.206 0.000 0.969 255 R CA -0.706 55.484 56.100 0.151 0.000 0.879 255 R CB 1.485 31.926 30.300 0.234 0.000 1.178 255 R HN 0.413 nan 8.270 nan 0.000 0.445 256 I N -0.054 120.622 120.570 0.177 0.000 2.530 256 I HA 0.750 4.921 4.170 0.002 0.000 0.297 256 I C -0.761 175.631 176.117 0.459 0.000 1.011 256 I CA -1.006 60.411 61.300 0.195 0.000 1.107 256 I CB 1.469 39.514 38.000 0.074 0.000 1.285 256 I HN 0.541 nan 8.210 nan 0.000 0.436 257 F N 3.198 123.249 119.950 0.168 0.000 2.662 257 F HA 0.868 5.396 4.527 0.001 0.000 0.312 257 F C -1.626 174.050 175.800 -0.206 0.000 1.113 257 F CA -1.249 56.775 58.000 0.039 0.000 0.951 257 F CB 1.184 40.256 39.000 0.119 0.000 1.344 257 F HN 0.221 nan 8.300 nan 0.000 0.462 258 V N 1.639 121.513 119.914 -0.067 0.000 2.483 258 V HA 0.705 4.826 4.120 0.002 0.000 0.295 258 V C -0.473 175.767 176.094 0.244 0.000 1.035 258 V CA -0.394 61.858 62.300 -0.080 0.000 0.896 258 V CB 1.314 33.001 31.823 -0.226 0.000 0.986 258 V HN 0.917 nan 8.190 nan 0.000 0.447 259 S N 2.384 118.254 115.700 0.284 0.000 2.599 259 S HA 0.888 5.359 4.470 0.002 0.000 0.294 259 S C -0.600 174.200 174.600 0.333 0.000 1.094 259 S CA -0.697 57.696 58.200 0.322 0.000 0.931 259 S CB 2.234 65.686 63.200 0.419 0.000 1.093 259 S HN 0.900 nan 8.310 nan 0.000 0.488 260 V N -0.842 119.235 119.914 0.272 0.000 3.007 260 V HA 0.859 4.980 4.120 0.002 0.000 0.311 260 V C 0.068 176.342 176.094 0.299 0.000 1.120 260 V CA -1.047 61.423 62.300 0.283 0.000 0.980 260 V CB 1.146 33.065 31.823 0.161 0.000 1.033 260 V HN 0.946 nan 8.190 nan 0.000 0.429 261 T N -0.371 114.371 114.554 0.313 0.000 2.816 261 T HA 0.352 4.703 4.350 0.002 0.000 0.282 261 T C 0.481 175.338 174.700 0.262 0.000 0.993 261 T CA 0.203 62.443 62.100 0.233 0.000 0.994 261 T CB 0.300 69.253 68.868 0.141 0.000 1.025 261 T HN 1.198 nan 8.240 nan 0.000 0.529 262 N N 1.018 119.833 118.700 0.193 0.000 2.714 262 N HA -0.196 4.545 4.740 0.002 0.000 0.252 262 N C 1.011 176.584 175.510 0.105 0.000 1.014 262 N CA 1.045 54.197 53.050 0.171 0.000 0.735 262 N CB -0.927 37.591 38.487 0.052 0.000 0.924 262 N HN 1.019 nan 8.380 nan 0.000 0.540 263 E N 0.107 120.398 120.200 0.151 0.000 2.265 263 E HA -0.224 4.127 4.350 0.002 0.000 0.196 263 E C 1.602 178.189 176.600 -0.022 0.000 0.996 263 E CA 1.410 57.822 56.400 0.021 0.000 0.832 263 E CB -0.335 29.377 29.700 0.020 0.000 0.756 263 E HN 0.703 nan 8.360 nan 0.000 0.491 264 H N 0.849 119.906 119.070 -0.022 0.000 2.559 264 H HA 0.042 4.599 4.556 0.002 0.000 0.273 264 H C 1.524 176.844 175.328 -0.012 0.000 1.000 264 H CA 0.588 56.619 56.048 -0.029 0.000 1.195 264 H CB -0.177 29.571 29.762 -0.023 0.000 1.368 264 H HN 0.294 nan 8.280 nan 0.000 0.592 265 L N 1.030 121.960 121.223 -0.488 0.000 2.607 265 L HA 0.184 4.525 4.340 0.002 0.000 0.228 265 L C 0.320 177.086 176.870 -0.173 0.000 1.123 265 L CA -0.144 54.545 54.840 -0.250 0.000 0.890 265 L CB 0.210 42.179 42.059 -0.149 0.000 1.103 265 L HN 0.064 nan 8.230 nan 0.000 0.468 266 I N 0.911 121.320 120.570 -0.268 0.000 2.441 266 I HA 0.066 4.237 4.170 0.002 0.000 0.287 266 I C 0.003 175.987 176.117 -0.222 0.000 1.049 266 I CA 0.132 61.215 61.300 -0.361 0.000 1.381 266 I CB 0.988 38.742 38.000 -0.409 0.000 1.409 266 I HN -0.034 nan 8.210 nan 0.000 0.523 267 D N 7.448 127.723 120.400 -0.208 0.000 2.359 267 D HA 0.172 4.812 4.640 0.002 0.000 0.230 267 D C 0.322 176.626 176.300 0.007 0.000 1.118 267 D CA -0.379 53.558 54.000 -0.105 0.000 0.844 267 D CB 1.046 41.740 40.800 -0.176 0.000 1.059 267 D HN 0.218 nan 8.370 nan 0.000 0.493 268 M N 2.095 121.697 119.600 0.002 0.000 2.571 268 M HA 0.097 4.578 4.480 0.002 0.000 0.235 268 M C -0.256 176.123 176.300 0.131 0.000 1.216 268 M CA -0.317 55.007 55.300 0.040 0.000 0.979 268 M CB -0.810 31.769 32.600 -0.035 0.000 1.616 268 M HN 0.231 nan 8.290 nan 0.000 0.469 269 D N 1.327 121.814 120.400 0.145 0.000 2.525 269 D HA -0.095 4.546 4.640 0.002 0.000 0.235 269 D C 1.666 178.095 176.300 0.215 0.000 1.137 269 D CA 0.477 54.569 54.000 0.154 0.000 0.868 269 D CB 0.540 41.412 40.800 0.119 0.000 1.180 269 D HN 0.432 nan 8.370 nan 0.000 0.465 270 H N 1.371 120.582 119.070 0.235 0.000 2.491 270 H HA -0.034 4.523 4.556 0.001 0.000 0.290 270 H C 0.503 176.084 175.328 0.423 0.000 1.050 270 H CA 0.888 57.124 56.048 0.314 0.000 1.309 270 H CB 0.324 30.235 29.762 0.249 0.000 1.392 270 H HN 0.378 nan 8.280 nan 0.000 0.554 271 E N 0.856 121.068 120.200 0.020 0.000 2.442 271 E HA 0.194 4.544 4.350 0.002 0.000 0.195 271 E C 2.056 178.867 176.600 0.353 0.000 1.030 271 E CA 0.700 57.223 56.400 0.205 0.000 0.869 271 E CB 0.378 30.093 29.700 0.024 0.000 0.857 271 E HN 0.591 nan 8.360 nan 0.000 0.505 272 A N -0.065 122.917 122.820 0.270 0.000 2.014 272 A HA 0.252 4.573 4.320 0.002 0.000 0.210 272 A C 0.974 178.628 177.584 0.116 0.000 1.188 272 A CA 0.071 52.203 52.037 0.158 0.000 0.731 272 A CB 0.591 19.683 19.000 0.154 0.000 0.858 272 A HN 0.072 nan 8.150 nan 0.000 0.464 273 S N -0.222 115.622 115.700 0.239 0.000 2.532 273 S HA 0.726 5.196 4.470 0.002 0.000 0.299 273 S C -0.968 173.903 174.600 0.451 0.000 1.105 273 S CA -0.487 57.820 58.200 0.179 0.000 1.018 273 S CB 1.132 64.463 63.200 0.218 0.000 1.021 273 S HN 0.629 nan 8.310 nan 0.000 0.483 274 F N 0.517 120.685 119.950 0.363 0.000 2.807 274 F HA 0.848 5.376 4.527 0.002 0.000 0.316 274 F C -2.033 173.576 175.800 -0.318 0.000 1.162 274 F CA -1.607 56.372 58.000 -0.035 0.000 0.910 274 F CB 0.816 39.775 39.000 -0.068 0.000 1.314 274 F HN 0.440 nan 8.300 nan 0.000 0.454 275 F N 0.644 120.214 119.950 -0.635 0.000 2.596 275 F HA 0.865 5.394 4.527 0.002 0.000 0.311 275 F C -0.686 174.620 175.800 -0.824 0.000 1.116 275 F CA -0.915 56.602 58.000 -0.804 0.000 0.957 275 F CB 1.845 40.085 39.000 -1.266 0.000 1.250 275 F HN 1.090 nan 8.300 nan 0.000 0.444 276 G N 2.010 110.121 108.800 -1.148 0.000 2.645 276 G HA2 0.920 4.881 3.960 0.002 0.000 0.292 276 G HA3 0.920 4.881 3.960 0.002 0.000 0.292 276 G C -2.349 172.054 174.900 -0.829 0.000 1.415 276 G CA -0.337 44.139 45.100 -1.041 0.000 0.785 276 G HN 1.425 nan 8.290 nan 0.000 0.483 277 A N -0.945 121.738 122.820 -0.229 0.000 2.605 277 A HA 0.898 5.219 4.320 0.002 0.000 0.294 277 A C -1.489 176.322 177.584 0.378 0.000 1.062 277 A CA -0.555 51.514 52.037 0.052 0.000 0.682 277 A CB 1.091 20.016 19.000 -0.125 0.000 1.278 277 A HN 2.158 nan 8.150 nan 0.000 0.410 278 F N -0.538 119.644 119.950 0.387 0.000 2.631 278 F HA 0.744 5.272 4.527 0.001 0.000 0.308 278 F C -1.191 174.686 175.800 0.129 0.000 1.097 278 F CA -1.295 56.876 58.000 0.285 0.000 0.952 278 F CB 1.211 40.355 39.000 0.240 0.000 1.307 278 F HN 0.519 nan 8.300 nan 0.000 0.450 279 L N 3.480 124.741 121.223 0.063 0.000 2.361 279 L HA 0.433 4.774 4.340 0.002 0.000 0.278 279 L C 0.613 177.482 176.870 -0.002 0.000 1.113 279 L CA 0.090 54.694 54.840 -0.393 0.000 0.849 279 L CB 1.423 43.252 42.059 -0.383 0.000 1.155 279 L HN 0.849 nan 8.230 nan 0.000 0.452 280 V N 4.078 123.971 119.914 -0.035 0.000 3.263 280 V HA 0.718 4.839 4.120 0.002 0.000 0.248 280 V C 0.664 176.825 176.094 0.111 0.000 1.145 280 V CA 1.059 63.438 62.300 0.131 0.000 1.107 280 V CB -0.063 31.845 31.823 0.141 0.000 0.797 280 V HN 1.002 nan 8.190 nan 0.000 0.467 281 G N 0.000 108.848 108.800 0.081 0.000 5.446 281 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 281 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 281 G CA 0.000 45.138 45.100 0.063 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925