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 1du3_1_J DATA FIRST_RESID 120 DATA SEQUENCE QRVAAHITGT RGRSNTXXXX XXXXXXALGR KINSWESSRS GHSFLSNLHL DATA SEQUENCE RNGELVIHEK GFYYIYSQTY FRFQEEIKEN TKNDKQMVQY IYKYTSYPDP 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 0.000 176.031 176.000 0.052 0.000 1.003 120 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 120 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 121 R N -0.319 120.212 120.500 0.052 0.000 2.734 121 R HA 0.399 4.738 4.340 -0.001 0.000 0.266 121 R C -0.432 175.930 176.300 0.103 0.000 1.044 121 R CA 0.334 56.475 56.100 0.069 0.000 1.128 121 R CB 0.614 30.950 30.300 0.059 0.000 1.010 121 R HN -0.117 nan 8.270 nan 0.000 0.461 122 V N 1.794 121.780 119.914 0.120 0.000 2.380 122 V HA 0.682 4.801 4.120 -0.001 0.000 0.272 122 V C -0.521 175.698 176.094 0.209 0.000 1.011 122 V CA -0.349 62.034 62.300 0.138 0.000 0.826 122 V CB 0.797 32.677 31.823 0.095 0.000 1.040 122 V HN 0.941 nan 8.190 nan 0.000 0.441 123 A N 3.476 126.449 122.820 0.255 0.000 2.581 123 A HA 1.080 5.399 4.320 -0.001 0.000 0.290 123 A C -0.912 176.701 177.584 0.049 0.000 1.119 123 A CA -0.139 52.082 52.037 0.308 0.000 0.670 123 A CB 2.094 21.377 19.000 0.472 0.000 1.280 123 A HN 1.821 nan 8.150 nan 0.000 0.425 124 A N -0.233 122.456 122.820 -0.218 0.000 2.599 124 A HA 0.731 5.051 4.320 -0.001 0.000 0.294 124 A C -1.351 175.888 177.584 -0.576 0.000 1.055 124 A CA 0.037 51.621 52.037 -0.756 0.000 0.683 124 A CB 0.971 19.688 19.000 -0.471 0.000 1.278 124 A HN 2.224 nan 8.150 nan 0.000 0.412 125 H N 0.810 119.396 119.070 -0.806 0.000 3.083 125 H HA 0.676 5.231 4.556 -0.001 0.000 0.339 125 H C -1.130 174.049 175.328 -0.249 0.000 1.020 125 H CA -0.473 55.390 56.048 -0.308 0.000 1.360 125 H CB 0.979 30.754 29.762 0.022 0.000 1.811 125 H HN 0.928 nan 8.280 nan 0.000 0.493 126 I N 2.502 122.854 120.570 -0.363 0.000 2.647 126 I HA 0.611 4.781 4.170 -0.001 0.000 0.295 126 I C -0.603 175.493 176.117 -0.035 0.000 1.078 126 I CA -0.818 60.411 61.300 -0.118 0.000 1.048 126 I CB 2.208 40.147 38.000 -0.101 0.000 1.239 126 I HN 0.656 nan 8.210 nan 0.000 0.421 127 T N 1.508 116.218 114.554 0.260 0.000 2.938 127 T HA 0.673 5.023 4.350 -0.001 0.000 0.285 127 T C 0.324 175.414 174.700 0.649 0.000 1.028 127 T CA -0.447 61.941 62.100 0.479 0.000 1.005 127 T CB 1.517 70.767 68.868 0.635 0.000 1.157 127 T HN 0.968 nan 8.240 nan 0.000 0.550 128 G N 1.644 110.848 108.800 0.672 0.000 2.364 128 G HA2 0.473 4.432 3.960 -0.001 0.000 0.267 128 G HA3 0.473 4.432 3.960 -0.001 0.000 0.267 128 G C 0.566 175.680 174.900 0.358 0.000 1.233 128 G CA -0.104 45.277 45.100 0.469 0.000 0.885 128 G HN 1.051 nan 8.290 nan 0.000 0.490 129 T N -0.063 114.646 114.554 0.258 0.000 2.885 129 T HA 0.378 4.727 4.350 -0.001 0.000 0.356 129 T C 1.191 175.993 174.700 0.171 0.000 1.137 129 T CA 0.460 62.694 62.100 0.222 0.000 1.014 129 T CB 0.703 69.665 68.868 0.156 0.000 1.410 129 T HN 1.143 nan 8.240 nan 0.000 0.532 130 R N -1.302 119.278 120.500 0.133 0.000 2.559 130 R HA -0.006 4.333 4.340 -0.001 0.000 0.370 130 R C 0.356 176.722 176.300 0.109 0.000 0.313 130 R CA 1.239 57.398 56.100 0.099 0.000 1.423 130 R CB -1.482 28.868 30.300 0.084 0.000 1.802 130 R HN 2.211 nan 8.270 nan 0.000 0.241 131 G N 0.330 109.223 108.800 0.155 0.000 2.340 131 G HA2 0.099 4.059 3.960 -0.001 0.000 0.527 131 G HA3 0.099 4.059 3.960 -0.001 0.000 0.527 131 G C -1.420 173.612 174.900 0.220 0.000 1.381 131 G CA -0.242 44.951 45.100 0.156 0.000 1.001 131 G HN 0.472 nan 8.290 nan 0.000 0.626 132 R N -0.040 120.597 120.500 0.229 0.000 2.500 132 R HA 0.681 5.020 4.340 -0.001 0.000 0.275 132 R C 0.601 176.932 176.300 0.051 0.000 1.051 132 R CA 0.113 56.346 56.100 0.221 0.000 1.088 132 R CB 0.701 31.170 30.300 0.281 0.000 1.063 132 R HN 0.598 nan 8.270 nan 0.000 0.511 133 S N 2.130 117.799 115.700 -0.052 0.000 2.576 133 S HA -0.002 4.468 4.470 -0.001 0.000 0.272 133 S C 0.190 174.792 174.600 0.003 0.000 1.352 133 S CA -0.662 57.527 58.200 -0.018 0.000 1.021 133 S CB 0.305 63.481 63.200 -0.040 0.000 0.887 133 S HN 0.664 nan 8.310 nan 0.000 0.542 134 N N 1.736 120.443 118.700 0.012 0.000 2.329 134 N HA 0.047 4.786 4.740 -0.001 0.000 0.237 134 N C 0.329 175.843 175.510 0.006 0.000 1.258 134 N CA 0.557 53.614 53.050 0.011 0.000 0.866 134 N CB 0.313 38.805 38.487 0.008 0.000 1.102 134 N HN 0.840 nan 8.380 nan 0.000 0.440 147 L N 1.785 122.860 121.223 -0.247 0.000 2.456 147 L HA 0.599 4.938 4.340 -0.001 0.000 0.257 147 L C 1.551 178.312 176.870 -0.181 0.000 1.162 147 L CA 0.986 55.657 54.840 -0.281 0.000 0.808 147 L CB 0.833 42.518 42.059 -0.624 0.000 1.136 147 L HN 1.838 nan 8.230 nan 0.000 0.466 148 G N 1.623 110.401 108.800 -0.035 0.000 2.575 148 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.267 148 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.267 148 G C -0.317 174.637 174.900 0.089 0.000 1.264 148 G CA -0.182 44.999 45.100 0.135 0.000 0.935 148 G HN 0.635 nan 8.290 nan 0.000 0.568 149 R N -0.055 120.520 120.500 0.125 0.000 2.502 149 R HA 0.445 4.785 4.340 -0.001 0.000 0.300 149 R C 0.107 176.454 176.300 0.077 0.000 0.984 149 R CA -0.703 55.436 56.100 0.065 0.000 0.882 149 R CB 1.661 31.985 30.300 0.039 0.000 1.180 149 R HN 0.716 nan 8.270 nan 0.000 0.444 150 K N 3.480 123.910 120.400 0.051 0.000 2.484 150 K HA 0.053 4.372 4.320 -0.001 0.000 0.280 150 K C -0.508 176.072 176.600 -0.033 0.000 1.013 150 K CA 0.248 56.575 56.287 0.066 0.000 1.029 150 K CB 0.434 32.875 32.500 -0.099 0.000 0.902 150 K HN 0.488 nan 8.250 nan 0.000 0.481 151 I N 4.929 125.464 120.570 -0.058 0.000 2.325 151 I HA 0.034 4.204 4.170 -0.001 0.000 0.291 151 I C 0.390 176.276 176.117 -0.385 0.000 1.019 151 I CA -0.409 60.693 61.300 -0.331 0.000 1.302 151 I CB 0.916 38.536 38.000 -0.633 0.000 1.401 151 I HN 0.795 nan 8.210 nan 0.000 0.485 152 N N 1.986 120.485 118.700 -0.334 0.000 2.184 152 N HA -0.055 4.685 4.740 -0.001 0.000 0.206 152 N C 0.748 176.130 175.510 -0.214 0.000 1.151 152 N CA -0.202 52.724 53.050 -0.207 0.000 0.878 152 N CB 0.192 38.615 38.487 -0.107 0.000 1.014 152 N HN 0.415 nan 8.380 nan 0.000 0.512 153 S N -0.996 114.491 115.700 -0.355 0.000 2.650 153 S HA 0.123 4.592 4.470 -0.001 0.000 0.219 153 S C 0.101 174.652 174.600 -0.083 0.000 0.960 153 S CA -0.776 57.303 58.200 -0.201 0.000 0.925 153 S CB -0.859 62.225 63.200 -0.192 0.000 0.775 153 S HN 0.327 nan 8.310 nan 0.000 0.525 154 W N 2.642 123.992 121.300 0.084 0.000 2.089 154 W HA 0.215 4.874 4.660 -0.001 0.000 0.355 154 W C 0.955 177.531 176.519 0.095 0.000 1.305 154 W CA -0.879 56.533 57.345 0.112 0.000 1.281 154 W CB 0.336 29.886 29.460 0.150 0.000 1.183 154 W HN 0.090 nan 8.180 nan 0.000 0.604 155 E N 0.101 120.524 120.200 0.372 0.000 2.374 155 E HA 0.074 4.423 4.350 -0.001 0.000 0.260 155 E C 0.528 177.229 176.600 0.169 0.000 1.101 155 E CA 0.184 56.709 56.400 0.208 0.000 0.907 155 E CB 1.198 30.986 29.700 0.147 0.000 1.014 155 E HN 0.470 nan 8.360 nan 0.000 0.427 156 S N -1.057 114.713 115.700 0.116 0.000 2.733 156 S HA 0.094 4.563 4.470 -0.001 0.000 0.247 156 S C 0.213 174.855 174.600 0.070 0.000 1.043 156 S CA -0.573 57.687 58.200 0.101 0.000 1.066 156 S CB 0.331 63.594 63.200 0.106 0.000 1.045 156 S HN 0.356 nan 8.310 nan 0.000 0.586 157 S N 1.027 116.759 115.700 0.054 0.000 2.600 157 S HA 0.657 5.126 4.470 -0.001 0.000 0.300 157 S C -0.401 174.213 174.600 0.024 0.000 1.087 157 S CA -0.905 57.319 58.200 0.039 0.000 0.965 157 S CB 1.627 64.846 63.200 0.032 0.000 1.089 157 S HN 0.235 nan 8.310 nan 0.000 0.496 158 R N 0.886 121.408 120.500 0.036 0.000 2.679 158 R HA 0.391 4.730 4.340 -0.001 0.000 0.268 158 R C 0.271 176.563 176.300 -0.014 0.000 1.044 158 R CA 0.568 56.694 56.100 0.043 0.000 1.105 158 R CB 0.589 30.925 30.300 0.060 0.000 0.989 158 R HN 1.043 nan 8.270 nan 0.000 0.447 159 S N 0.232 115.902 115.700 -0.051 0.000 2.873 159 S HA 0.342 4.811 4.470 -0.001 0.000 0.303 159 S C 0.542 175.094 174.600 -0.080 0.000 1.222 159 S CA -0.322 57.799 58.200 -0.132 0.000 0.923 159 S CB 1.109 64.075 63.200 -0.391 0.000 1.286 159 S HN 0.506 nan 8.310 nan 0.000 0.571 160 G N -0.302 108.474 108.800 -0.040 0.000 3.088 160 G HA2 0.316 4.276 3.960 -0.001 0.000 0.212 160 G HA3 0.316 4.276 3.960 -0.001 0.000 0.212 160 G C 0.481 175.487 174.900 0.176 0.000 1.173 160 G CA 0.525 45.677 45.100 0.087 0.000 0.779 160 G HN 1.073 nan 8.290 nan 0.000 0.540 161 H N -2.069 117.032 119.070 0.052 0.000 3.233 161 H HA 0.442 4.998 4.556 -0.001 0.000 0.252 161 H C 0.095 175.572 175.328 0.249 0.000 1.175 161 H CA -0.014 56.107 56.048 0.122 0.000 1.018 161 H CB 0.009 29.845 29.762 0.123 0.000 2.006 161 H HN 0.205 nan 8.280 nan 0.000 0.714 162 S N 0.280 116.034 115.700 0.090 0.000 2.543 162 S HA 0.635 5.104 4.470 -0.001 0.000 0.274 162 S C -1.195 173.539 174.600 0.223 0.000 1.149 162 S CA -0.776 57.537 58.200 0.188 0.000 0.866 162 S CB 1.945 65.181 63.200 0.060 0.000 1.111 162 S HN 0.510 nan 8.310 nan 0.000 0.457 163 F N -0.625 119.362 119.950 0.061 0.000 2.741 163 F HA 0.885 5.411 4.527 -0.001 0.000 0.313 163 F C -2.641 173.182 175.800 0.038 0.000 1.153 163 F CA -1.460 56.560 58.000 0.034 0.000 0.931 163 F CB 0.830 39.847 39.000 0.028 0.000 1.335 163 F HN 0.564 nan 8.300 nan 0.000 0.460 164 L N 2.271 123.525 121.223 0.052 0.000 2.491 164 L HA 0.543 4.882 4.340 -0.001 0.000 0.267 164 L C -0.631 176.317 176.870 0.130 0.000 0.971 164 L CA -0.419 54.392 54.840 -0.049 0.000 0.857 164 L CB 1.911 43.957 42.059 -0.021 0.000 1.226 164 L HN 0.820 nan 8.230 nan 0.000 0.408 165 S N 3.356 119.155 115.700 0.164 0.000 2.566 165 S HA 0.427 4.896 4.470 -0.001 0.000 0.324 165 S C 0.338 174.985 174.600 0.078 0.000 1.081 165 S CA -0.405 57.908 58.200 0.189 0.000 1.105 165 S CB 0.198 63.581 63.200 0.306 0.000 0.981 165 S HN 0.707 nan 8.310 nan 0.000 0.464 166 N N 2.017 120.741 118.700 0.040 0.000 2.735 166 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 166 N C -1.234 174.013 175.510 -0.440 0.000 1.083 166 N CA 0.940 53.964 53.050 -0.043 0.000 0.703 166 N CB -1.056 37.468 38.487 0.062 0.000 1.005 166 N HN 0.570 nan 8.380 nan 0.000 0.550 167 L N -0.335 120.583 121.223 -0.509 0.000 2.622 167 L HA 0.437 4.776 4.340 -0.001 0.000 0.258 167 L C -0.237 176.515 176.870 -0.197 0.000 0.996 167 L CA -0.738 53.737 54.840 -0.609 0.000 0.858 167 L CB 1.949 43.837 42.059 -0.285 0.000 1.449 167 L HN 0.250 nan 8.230 nan 0.000 0.411 168 H N 0.713 119.736 119.070 -0.077 0.000 3.016 168 H HA 0.625 5.181 4.556 -0.001 0.000 0.362 168 H C -1.921 173.436 175.328 0.049 0.000 1.233 168 H CA -0.993 55.085 56.048 0.050 0.000 1.124 168 H CB 2.043 31.911 29.762 0.176 0.000 1.850 168 H HN 0.473 nan 8.280 nan 0.000 0.549 169 L N 1.772 123.129 121.223 0.223 0.000 2.325 169 L HA 0.528 4.868 4.340 -0.001 0.000 0.279 169 L C -0.354 176.669 176.870 0.256 0.000 1.054 169 L CA -0.294 54.648 54.840 0.170 0.000 0.804 169 L CB 1.008 43.160 42.059 0.154 0.000 1.200 169 L HN 0.741 nan 8.230 nan 0.000 0.436 170 R N 3.277 123.897 120.500 0.199 0.000 2.695 170 R HA 0.350 4.689 4.340 -0.001 0.000 0.288 170 R C -0.828 175.541 176.300 0.115 0.000 1.344 170 R CA -0.395 55.811 56.100 0.177 0.000 1.005 170 R CB -0.305 30.124 30.300 0.215 0.000 1.233 170 R HN 0.742 nan 8.270 nan 0.000 0.442 171 N N 2.638 121.393 118.700 0.092 0.000 2.783 171 N HA -0.181 4.559 4.740 -0.001 0.000 0.247 171 N C 0.515 176.070 175.510 0.075 0.000 1.089 171 N CA 1.184 54.263 53.050 0.048 0.000 0.690 171 N CB -0.904 37.580 38.487 -0.004 0.000 0.991 171 N HN 1.038 nan 8.380 nan 0.000 0.552 172 G N -1.105 107.793 108.800 0.163 0.000 2.162 172 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 172 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 172 G C -0.324 174.819 174.900 0.404 0.000 0.976 172 G CA 0.760 46.037 45.100 0.295 0.000 0.655 172 G HN 0.590 nan 8.290 nan 0.000 0.533 173 E N -0.404 119.969 120.200 0.289 0.000 2.187 173 E HA 0.608 4.957 4.350 -0.001 0.000 0.268 173 E C -0.024 176.699 176.600 0.205 0.000 0.896 173 E CA -0.914 55.678 56.400 0.321 0.000 0.766 173 E CB 1.862 31.717 29.700 0.259 0.000 1.142 173 E HN 0.214 nan 8.360 nan 0.000 0.408 174 L N 2.972 124.309 121.223 0.189 0.000 2.361 174 L HA 0.189 4.529 4.340 -0.001 0.000 0.278 174 L C -0.555 176.253 176.870 -0.103 0.000 1.113 174 L CA -0.592 54.222 54.840 -0.043 0.000 0.849 174 L CB 0.697 42.622 42.059 -0.224 0.000 1.155 174 L HN 0.302 nan 8.230 nan 0.000 0.452 175 V N 5.327 125.090 119.914 -0.251 0.000 2.364 175 V HA 0.260 4.379 4.120 -0.001 0.000 0.272 175 V C 0.538 176.521 176.094 -0.184 0.000 1.036 175 V CA -0.662 61.468 62.300 -0.284 0.000 0.880 175 V CB 1.283 32.721 31.823 -0.642 0.000 0.991 175 V HN 0.413 nan 8.190 nan 0.000 0.460 176 I N 4.732 125.230 120.570 -0.119 0.000 2.634 176 I HA 0.189 4.359 4.170 -0.001 0.000 0.284 176 I C 1.257 177.489 176.117 0.192 0.000 1.124 176 I CA 0.561 61.797 61.300 -0.106 0.000 1.417 176 I CB 0.380 38.227 38.000 -0.255 0.000 1.396 176 I HN 0.756 nan 8.210 nan 0.000 0.571 177 H N 2.664 121.741 119.070 0.011 0.000 2.594 177 H HA 0.269 4.824 4.556 -0.001 0.000 0.274 177 H C 0.068 175.445 175.328 0.083 0.000 0.982 177 H CA -0.137 55.950 56.048 0.064 0.000 1.228 177 H CB 1.256 31.077 29.762 0.098 0.000 1.447 177 H HN 0.526 nan 8.280 nan 0.000 0.485 178 E N 1.993 122.357 120.200 0.272 0.000 2.183 178 E HA 0.180 4.530 4.350 -0.001 0.000 0.271 178 E C -0.608 176.140 176.600 0.247 0.000 0.919 178 E CA -0.538 55.990 56.400 0.213 0.000 0.781 178 E CB 2.591 32.402 29.700 0.185 0.000 1.140 178 E HN 0.095 nan 8.360 nan 0.000 0.402 179 K N 1.212 121.702 120.400 0.151 0.000 2.295 179 K HA 0.406 4.725 4.320 -0.001 0.000 0.270 179 K C 0.010 176.670 176.600 0.099 0.000 1.011 179 K CA 0.357 56.723 56.287 0.131 0.000 0.953 179 K CB 0.763 33.294 32.500 0.052 0.000 0.956 179 K HN 0.771 nan 8.250 nan 0.000 0.477 180 G N 1.727 110.583 108.800 0.094 0.000 2.369 180 G HA2 0.100 4.059 3.960 -0.001 0.000 0.293 180 G HA3 0.100 4.059 3.960 -0.001 0.000 0.293 180 G C -1.664 173.222 174.900 -0.024 0.000 1.301 180 G CA -1.023 43.972 45.100 -0.176 0.000 0.913 180 G HN 0.312 nan 8.290 nan 0.000 0.540 181 F N 0.490 120.456 119.950 0.026 0.000 2.438 181 F HA 0.644 5.171 4.527 -0.001 0.000 0.356 181 F C 0.075 175.828 175.800 -0.077 0.000 1.099 181 F CA -0.661 57.366 58.000 0.045 0.000 1.185 181 F CB 0.650 39.649 39.000 -0.002 0.000 1.115 181 F HN 0.318 nan 8.300 nan 0.000 0.526 182 Y N 2.257 122.663 120.300 0.178 0.000 2.350 182 Y HA 0.280 4.829 4.550 -0.001 0.000 0.338 182 Y C -0.641 175.242 175.900 -0.029 0.000 0.961 182 Y CA -1.200 56.923 58.100 0.038 0.000 1.100 182 Y CB 1.376 39.845 38.460 0.015 0.000 1.179 182 Y HN 0.525 nan 8.280 nan 0.000 0.454 183 Y N 5.124 125.266 120.300 -0.263 0.000 2.436 183 Y HA 0.533 5.082 4.550 -0.001 0.000 0.343 183 Y C -0.882 174.956 175.900 -0.103 0.000 1.008 183 Y CA -0.651 57.278 58.100 -0.285 0.000 1.241 183 Y CB 0.151 38.179 38.460 -0.719 0.000 1.153 183 Y HN 0.476 nan 8.280 nan 0.000 0.521 184 I N 8.502 128.829 120.570 -0.406 0.000 2.441 184 I HA 0.350 4.519 4.170 -0.001 0.000 0.295 184 I C -1.121 174.806 176.117 -0.316 0.000 0.994 184 I CA -0.866 60.274 61.300 -0.266 0.000 1.144 184 I CB 1.145 39.068 38.000 -0.128 0.000 1.314 184 I HN 0.621 nan 8.210 nan 0.000 0.445 185 Y N 3.210 123.405 120.300 -0.175 0.000 2.625 185 Y HA 0.841 5.391 4.550 -0.001 0.000 0.338 185 Y C -0.769 175.086 175.900 -0.076 0.000 1.123 185 Y CA -1.227 56.748 58.100 -0.208 0.000 1.046 185 Y CB 1.708 40.151 38.460 -0.029 0.000 1.299 185 Y HN 0.470 nan 8.280 nan 0.000 0.464 186 S N 1.211 116.814 115.700 -0.162 0.000 2.537 186 S HA 0.469 4.939 4.470 -0.001 0.000 0.271 186 S C -2.085 172.317 174.600 -0.329 0.000 1.148 186 S CA -0.601 57.484 58.200 -0.191 0.000 0.868 186 S CB 1.929 65.002 63.200 -0.212 0.000 1.115 186 S HN 1.032 nan 8.310 nan 0.000 0.461 187 Q N 1.499 121.017 119.800 -0.471 0.000 2.375 187 Q HA 0.737 5.076 4.340 -0.001 0.000 0.271 187 Q C -1.370 174.490 176.000 -0.232 0.000 1.074 187 Q CA -0.572 54.999 55.803 -0.388 0.000 0.808 187 Q CB 2.011 30.280 28.738 -0.781 0.000 1.327 187 Q HN 0.810 nan 8.270 nan 0.000 0.441 188 T N 0.867 115.428 114.554 0.012 0.000 3.011 188 T HA 0.282 4.632 4.350 -0.001 0.000 0.303 188 T C -1.497 173.324 174.700 0.202 0.000 0.997 188 T CA -0.581 61.574 62.100 0.093 0.000 1.007 188 T CB 0.730 69.650 68.868 0.087 0.000 1.017 188 T HN 0.516 nan 8.240 nan 0.000 0.443 189 Y N 4.107 124.403 120.300 -0.006 0.000 2.452 189 Y HA 0.560 5.109 4.550 -0.001 0.000 0.348 189 Y C -1.261 174.599 175.900 -0.067 0.000 0.985 189 Y CA -2.200 55.931 58.100 0.051 0.000 1.214 189 Y CB 0.015 38.515 38.460 0.066 0.000 1.136 189 Y HN 0.684 nan 8.280 nan 0.000 0.523 190 F N 6.516 126.625 119.950 0.264 0.000 2.371 190 F HA 0.433 4.959 4.527 -0.001 0.000 0.363 190 F C 0.350 176.123 175.800 -0.044 0.000 1.122 190 F CA -0.319 57.762 58.000 0.136 0.000 1.129 190 F CB 0.840 39.998 39.000 0.263 0.000 1.173 190 F HN 0.392 nan 8.300 nan 0.000 0.489 191 R N 5.878 126.287 120.500 -0.153 0.000 2.507 191 R HA 0.504 4.844 4.340 -0.001 0.000 0.298 191 R C -1.962 174.281 176.300 -0.095 0.000 1.087 191 R CA -0.475 55.416 56.100 -0.347 0.000 0.917 191 R CB 0.536 30.361 30.300 -0.791 0.000 1.173 191 R HN 0.496 nan 8.270 nan 0.000 0.472 192 F N 0.705 120.677 119.950 0.037 0.000 2.577 192 F HA 0.453 4.979 4.527 -0.001 0.000 0.318 192 F C 0.029 175.899 175.800 0.117 0.000 1.065 192 F CA -1.199 56.827 58.000 0.044 0.000 0.929 192 F CB 2.094 41.119 39.000 0.041 0.000 1.237 192 F HN 0.402 nan 8.300 nan 0.000 0.468 193 Q N 0.946 120.908 119.800 0.270 0.000 2.268 193 Q HA 0.179 4.519 4.340 -0.001 0.000 0.289 193 Q C -0.464 175.710 176.000 0.290 0.000 0.893 193 Q CA -0.209 55.734 55.803 0.234 0.000 1.057 193 Q CB 0.040 28.844 28.738 0.111 0.000 1.173 193 Q HN 0.539 nan 8.270 nan 0.000 0.449 194 E N 1.370 121.852 120.200 0.470 0.000 2.652 194 E HA -0.067 4.282 4.350 -0.001 0.000 0.255 194 E C -0.372 176.346 176.600 0.197 0.000 0.952 194 E CA 0.836 57.427 56.400 0.318 0.000 0.947 194 E CB 0.471 30.338 29.700 0.279 0.000 0.912 194 E HN 0.535 nan 8.360 nan 0.000 0.489 195 E N 2.838 123.108 120.200 0.117 0.000 2.175 195 E HA 0.373 4.722 4.350 -0.001 0.000 0.278 195 E C 0.033 176.663 176.600 0.049 0.000 0.969 195 E CA -0.874 55.575 56.400 0.080 0.000 0.796 195 E CB 0.233 29.974 29.700 0.067 0.000 1.104 195 E HN 0.431 nan 8.360 nan 0.000 0.395 196 I N 0.344 120.941 120.570 0.044 0.000 2.671 196 I HA 0.180 4.349 4.170 -0.001 0.000 0.285 196 I C 0.397 176.527 176.117 0.022 0.000 1.148 196 I CA -0.220 61.097 61.300 0.029 0.000 1.386 196 I CB -0.329 37.691 38.000 0.034 0.000 1.406 196 I HN 0.338 nan 8.210 nan 0.000 0.540 197 K N 4.928 125.335 120.400 0.012 0.000 2.234 197 K HA 0.204 4.523 4.320 -0.001 0.000 0.282 197 K C 0.737 177.345 176.600 0.013 0.000 1.039 197 K CA -0.351 55.943 56.287 0.010 0.000 0.928 197 K CB 1.199 33.700 32.500 0.001 0.000 1.039 197 K HN 0.550 nan 8.250 nan 0.000 0.470 198 E N 1.303 121.511 120.200 0.014 0.000 2.005 198 E HA -0.224 4.126 4.350 -0.001 0.000 0.198 198 E C 0.051 176.659 176.600 0.014 0.000 1.010 198 E CA 1.492 57.901 56.400 0.016 0.000 0.825 198 E CB -0.144 29.565 29.700 0.014 0.000 0.769 198 E HN 0.557 nan 8.360 nan 0.000 0.456 199 N N 0.701 119.407 118.700 0.010 0.000 3.188 199 N HA 0.208 4.948 4.740 -0.001 0.000 0.279 199 N C -0.845 174.668 175.510 0.005 0.000 1.213 199 N CA -0.054 53.001 53.050 0.008 0.000 1.138 199 N CB 1.013 39.503 38.487 0.006 0.000 1.417 199 N HN 0.116 nan 8.380 nan 0.000 0.526 200 T N -0.964 113.594 114.554 0.007 0.000 2.942 200 T HA 0.100 4.449 4.350 -0.001 0.000 0.340 200 T C -1.847 172.856 174.700 0.004 0.000 1.857 200 T CA -0.983 61.118 62.100 0.002 0.000 1.044 200 T CB 0.401 69.264 68.868 -0.008 0.000 1.817 200 T HN 0.318 nan 8.240 nan 0.000 0.518 201 K N 2.655 123.055 120.400 0.001 0.000 2.249 201 K HA 0.403 4.722 4.320 -0.001 0.000 0.280 201 K C 0.712 177.283 176.600 -0.048 0.000 1.033 201 K CA -0.796 55.491 56.287 0.000 0.000 0.946 201 K CB 0.531 33.041 32.500 0.016 0.000 1.005 201 K HN 0.439 nan 8.250 nan 0.000 0.469 202 N N 2.109 120.761 118.700 -0.080 0.000 2.205 202 N HA -0.044 4.696 4.740 -0.001 0.000 0.201 202 N C -0.615 174.727 175.510 -0.280 0.000 1.128 202 N CA 0.182 53.145 53.050 -0.145 0.000 0.867 202 N CB 0.510 38.934 38.487 -0.104 0.000 0.996 202 N HN 0.699 nan 8.380 nan 0.000 0.503 203 D N 1.233 121.409 120.400 -0.373 0.000 2.424 203 D HA 0.070 4.710 4.640 -0.001 0.000 0.244 203 D C -0.196 175.857 176.300 -0.411 0.000 1.134 203 D CA 0.458 54.073 54.000 -0.642 0.000 0.881 203 D CB 1.263 41.475 40.800 -0.980 0.000 1.191 203 D HN -0.062 nan 8.370 nan 0.000 0.445 204 K N 1.488 121.621 120.400 -0.446 0.000 2.318 204 K HA 0.325 4.645 4.320 -0.001 0.000 0.249 204 K C -0.375 176.029 176.600 -0.326 0.000 0.942 204 K CA -0.790 55.282 56.287 -0.358 0.000 0.808 204 K CB 2.199 34.426 32.500 -0.456 0.000 1.189 204 K HN 0.373 nan 8.250 nan 0.000 0.428 205 Q N 2.776 122.428 119.800 -0.247 0.000 2.401 205 Q HA 0.335 4.674 4.340 -0.001 0.000 0.260 205 Q C -0.993 174.834 176.000 -0.288 0.000 1.034 205 Q CA -0.306 55.364 55.803 -0.223 0.000 0.737 205 Q CB 1.555 30.227 28.738 -0.109 0.000 1.227 205 Q HN 0.378 nan 8.270 nan 0.000 0.488 206 M N 2.879 122.189 119.600 -0.484 0.000 2.108 206 M HA 0.431 4.910 4.480 -0.001 0.000 0.354 206 M C -0.728 175.234 176.300 -0.564 0.000 1.229 206 M CA -0.524 54.283 55.300 -0.822 0.000 1.081 206 M CB 1.134 32.782 32.600 -1.587 0.000 1.606 206 M HN 0.213 nan 8.290 nan 0.000 0.467 207 V N 2.612 122.317 119.914 -0.348 0.000 2.760 207 V HA 0.441 4.560 4.120 -0.001 0.000 0.309 207 V C -0.739 175.183 176.094 -0.287 0.000 1.077 207 V CA -0.867 61.216 62.300 -0.361 0.000 0.910 207 V CB 1.955 33.497 31.823 -0.469 0.000 1.008 207 V HN 0.818 nan 8.190 nan 0.000 0.424 208 Q N 2.856 122.458 119.800 -0.331 0.000 2.322 208 Q HA 0.570 4.909 4.340 -0.001 0.000 0.265 208 Q C -2.125 173.650 176.000 -0.375 0.000 0.985 208 Q CA -0.548 55.149 55.803 -0.176 0.000 0.849 208 Q CB 1.669 30.387 28.738 -0.032 0.000 1.274 208 Q HN 0.752 nan 8.270 nan 0.000 0.449 209 Y N 3.251 123.502 120.300 -0.081 0.000 2.377 209 Y HA 0.490 5.039 4.550 -0.001 0.000 0.339 209 Y C -0.196 175.488 175.900 -0.360 0.000 1.011 209 Y CA -0.790 57.154 58.100 -0.260 0.000 1.093 209 Y CB 1.590 39.899 38.460 -0.251 0.000 1.201 209 Y HN 0.512 nan 8.280 nan 0.000 0.455 210 I N 4.267 124.618 120.570 -0.366 0.000 2.354 210 I HA 0.283 4.452 4.170 -0.001 0.000 0.286 210 I C -1.017 174.703 176.117 -0.660 0.000 1.007 210 I CA -0.496 60.539 61.300 -0.443 0.000 1.167 210 I CB 0.502 38.296 38.000 -0.344 0.000 1.320 210 I HN 0.555 nan 8.210 nan 0.000 0.458 211 Y N 5.548 125.388 120.300 -0.768 0.000 2.519 211 Y HA 0.559 5.108 4.550 -0.001 0.000 0.324 211 Y C 0.181 175.616 175.900 -0.776 0.000 1.214 211 Y CA -0.567 57.008 58.100 -0.875 0.000 1.260 211 Y CB 1.573 39.225 38.460 -1.346 0.000 1.311 211 Y HN 0.397 nan 8.280 nan 0.000 0.505 212 K N 0.279 120.475 120.400 -0.340 0.000 2.435 212 K HA 0.500 4.819 4.320 -0.001 0.000 0.251 212 K C -2.357 174.164 176.600 -0.131 0.000 0.954 212 K CA -0.781 55.394 56.287 -0.188 0.000 0.820 212 K CB 1.489 33.876 32.500 -0.188 0.000 1.292 212 K HN 0.605 nan 8.250 nan 0.000 0.436 213 Y N 1.537 121.914 120.300 0.128 0.000 2.555 213 Y HA 0.262 4.811 4.550 -0.001 0.000 0.326 213 Y C 0.184 176.142 175.900 0.097 0.000 0.984 213 Y CA -0.343 57.847 58.100 0.150 0.000 1.298 213 Y CB 1.741 40.303 38.460 0.169 0.000 1.094 213 Y HN 0.778 nan 8.280 nan 0.000 0.500 214 T N 0.650 115.352 114.554 0.246 0.000 2.880 214 T HA 0.252 4.601 4.350 -0.001 0.000 0.279 214 T C 0.305 175.131 174.700 0.210 0.000 0.990 214 T CA -0.609 61.597 62.100 0.176 0.000 0.938 214 T CB 0.522 69.458 68.868 0.112 0.000 1.206 214 T HN 0.524 nan 8.240 nan 0.000 0.573 215 S N 2.246 118.041 115.700 0.158 0.000 3.944 215 S HA 0.207 4.676 4.470 -0.001 0.000 0.215 215 S C -0.638 174.094 174.600 0.220 0.000 1.220 215 S CA -0.436 57.850 58.200 0.145 0.000 0.950 215 S CB -1.368 61.893 63.200 0.102 0.000 1.615 215 S HN 0.641 nan 8.310 nan 0.000 0.466 216 Y N 0.875 121.227 120.300 0.086 0.000 2.357 216 Y HA 0.350 4.899 4.550 -0.001 0.000 0.319 216 Y C -2.647 173.322 175.900 0.115 0.000 1.225 216 Y CA -1.592 56.556 58.100 0.080 0.000 1.095 216 Y CB 0.824 39.325 38.460 0.069 0.000 1.302 216 Y HN 0.153 nan 8.280 nan 0.000 0.429 217 P HA -0.200 nan 4.420 nan 0.000 0.222 217 P C -0.601 176.711 177.300 0.020 0.000 1.159 217 P CA 2.014 64.977 63.100 -0.228 0.000 0.920 217 P CB 0.189 31.654 31.700 -0.393 0.000 0.793 218 D N -0.807 119.607 120.400 0.024 0.000 2.253 218 D HA 0.207 4.847 4.640 -0.001 0.000 0.249 218 D C -2.340 174.119 176.300 0.266 0.000 1.049 218 D CA -1.905 52.245 54.000 0.250 0.000 0.929 218 D CB -0.150 40.802 40.800 0.253 0.000 1.176 218 D HN 0.123 nan 8.370 nan 0.000 0.437 219 P HA 0.260 nan 4.420 nan 0.000 0.276 219 P C -0.321 176.952 177.300 -0.045 0.000 1.235 219 P CA -0.192 62.682 63.100 -0.375 0.000 0.772 219 P CB 0.709 32.041 31.700 -0.612 0.000 0.871 220 I N 3.815 124.362 120.570 -0.037 0.000 2.321 220 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 220 I C 0.777 176.859 176.117 -0.058 0.000 0.998 220 I CA -1.188 60.102 61.300 -0.015 0.000 1.227 220 I CB 1.143 39.090 38.000 -0.088 0.000 1.368 220 I HN 0.201 nan 8.210 nan 0.000 0.466 221 L N 7.093 128.257 121.223 -0.097 0.000 2.490 221 L HA 0.095 4.434 4.340 -0.001 0.000 0.274 221 L C 0.438 177.072 176.870 -0.394 0.000 1.201 221 L CA 0.862 55.434 54.840 -0.447 0.000 0.869 221 L CB 0.456 42.289 42.059 -0.377 0.000 1.123 221 L HN 0.619 nan 8.230 nan 0.000 0.484 222 L N 3.781 124.679 121.223 -0.541 0.000 2.433 222 L HA 0.300 4.640 4.340 -0.001 0.000 0.200 222 L C 0.186 176.853 176.870 -0.339 0.000 1.059 222 L CA 0.343 54.774 54.840 -0.682 0.000 0.835 222 L CB 0.059 41.476 42.059 -1.070 0.000 1.076 222 L HN 0.599 nan 8.230 nan 0.000 0.481 223 M N -0.477 118.948 119.600 -0.291 0.000 2.643 223 M HA 0.337 4.817 4.480 -0.001 0.000 0.276 223 M C -1.696 174.497 176.300 -0.178 0.000 1.200 223 M CA -0.582 54.640 55.300 -0.130 0.000 0.863 223 M CB 2.847 35.419 32.600 -0.048 0.000 1.711 223 M HN -0.127 nan 8.290 nan 0.000 0.492 224 K N -0.085 120.232 120.400 -0.137 0.000 2.498 224 K HA 0.857 5.176 4.320 -0.001 0.000 0.254 224 K C -1.389 175.101 176.600 -0.183 0.000 0.933 224 K CA -0.720 55.433 56.287 -0.224 0.000 0.806 224 K CB 2.490 34.866 32.500 -0.206 0.000 1.301 224 K HN 0.576 nan 8.250 nan 0.000 0.432 225 S N 1.101 116.663 115.700 -0.229 0.000 2.538 225 S HA 0.843 5.312 4.470 -0.001 0.000 0.288 225 S C -1.604 172.885 174.600 -0.185 0.000 1.108 225 S CA -0.339 57.778 58.200 -0.138 0.000 0.971 225 S CB 1.492 64.647 63.200 -0.075 0.000 1.041 225 S HN 0.944 nan 8.310 nan 0.000 0.483 226 A N 4.125 126.863 122.820 -0.135 0.000 2.539 226 A HA 0.978 5.297 4.320 -0.001 0.000 0.296 226 A C -1.061 176.450 177.584 -0.121 0.000 1.073 226 A CA -0.901 51.036 52.037 -0.167 0.000 0.700 226 A CB 1.455 20.358 19.000 -0.162 0.000 1.296 226 A HN 0.753 nan 8.150 nan 0.000 0.405 227 R N 0.070 120.459 120.500 -0.185 0.000 2.817 227 R HA 0.549 4.888 4.340 -0.001 0.000 0.268 227 R C -1.512 174.649 176.300 -0.231 0.000 1.027 227 R CA -0.718 55.292 56.100 -0.150 0.000 0.928 227 R CB 1.603 31.832 30.300 -0.119 0.000 1.228 227 R HN 0.990 nan 8.270 nan 0.000 0.469 228 N N -1.799 116.789 118.700 -0.188 0.000 2.295 228 N HA 0.268 5.008 4.740 -0.001 0.000 0.293 228 N C -0.636 174.693 175.510 -0.302 0.000 1.040 228 N CA -0.766 52.146 53.050 -0.229 0.000 0.840 228 N CB 1.763 40.229 38.487 -0.035 0.000 1.468 228 N HN 0.571 nan 8.380 nan 0.000 0.478 229 S N 0.701 116.131 115.700 -0.450 0.000 2.587 229 S HA 0.062 4.531 4.470 -0.001 0.000 0.260 229 S C 0.460 174.956 174.600 -0.173 0.000 1.353 229 S CA -0.928 57.096 58.200 -0.294 0.000 0.995 229 S CB 0.402 63.493 63.200 -0.181 0.000 0.912 229 S HN 0.796 nan 8.310 nan 0.000 0.568 230 C N 0.912 120.241 119.300 0.048 0.000 2.676 230 C HA 0.280 4.740 4.460 -0.001 0.000 0.416 230 C C 0.838 175.782 174.990 -0.077 0.000 1.299 230 C CA -0.415 58.636 59.018 0.055 0.000 2.048 230 C CB -0.912 26.892 27.740 0.107 0.000 2.713 230 C HN 0.921 nan 8.230 nan 0.000 0.624 231 W N 2.796 124.121 121.300 0.042 0.000 3.290 231 W HA 0.227 4.886 4.660 -0.001 0.000 0.287 231 W C 1.534 178.068 176.519 0.024 0.000 1.288 231 W CA -0.118 57.243 57.345 0.026 0.000 1.725 231 W CB -0.318 29.150 29.460 0.014 0.000 1.103 231 W HN 0.678 nan 8.180 nan 0.000 0.670 232 S N 2.122 117.932 115.700 0.183 0.000 2.531 232 S HA 0.029 4.498 4.470 -0.001 0.000 0.279 232 S C 1.553 176.205 174.600 0.086 0.000 1.305 232 S CA -0.377 57.895 58.200 0.120 0.000 1.058 232 S CB 0.589 63.835 63.200 0.077 0.000 0.899 232 S HN 0.425 nan 8.310 nan 0.000 0.493 233 K N 2.884 123.333 120.400 0.081 0.000 2.515 233 K HA -0.022 4.298 4.320 -0.001 0.000 0.196 233 K C -0.308 176.320 176.600 0.047 0.000 1.038 233 K CA 0.940 57.264 56.287 0.063 0.000 0.967 233 K CB -0.080 32.455 32.500 0.059 0.000 0.780 233 K HN 0.476 nan 8.250 nan 0.000 0.483 234 D N 1.463 121.888 120.400 0.041 0.000 2.342 234 D HA 0.113 4.752 4.640 -0.001 0.000 0.221 234 D C -0.036 176.271 176.300 0.011 0.000 1.101 234 D CA -0.001 54.016 54.000 0.027 0.000 0.837 234 D CB 0.536 41.349 40.800 0.022 0.000 0.938 234 D HN 0.325 nan 8.370 nan 0.000 0.508 235 A N 0.784 123.613 122.820 0.014 0.000 2.454 235 A HA 0.132 4.451 4.320 -0.001 0.000 0.260 235 A C 1.022 178.607 177.584 0.002 0.000 1.106 235 A CA -0.004 52.023 52.037 -0.017 0.000 0.780 235 A CB 0.555 19.567 19.000 0.020 0.000 1.044 235 A HN 0.013 nan 8.150 nan 0.000 0.498 236 E N 0.432 120.594 120.200 -0.063 0.000 2.340 236 E HA 0.197 4.546 4.350 -0.001 0.000 0.198 236 E C -0.733 175.977 176.600 0.183 0.000 0.961 236 E CA 0.643 57.086 56.400 0.071 0.000 0.905 236 E CB 0.366 30.153 29.700 0.146 0.000 0.884 236 E HN 0.851 nan 8.360 nan 0.000 0.491 237 Y N -2.859 117.453 120.300 0.021 0.000 2.814 237 Y HA 0.620 5.169 4.550 -0.001 0.000 0.348 237 Y C -0.640 175.110 175.900 -0.249 0.000 1.245 237 Y CA -1.455 56.602 58.100 -0.072 0.000 1.086 237 Y CB 0.648 39.050 38.460 -0.096 0.000 1.373 237 Y HN -0.165 nan 8.280 nan 0.000 0.451 238 G N 0.747 109.209 108.800 -0.564 0.000 2.706 238 G HA2 0.656 4.615 3.960 -0.001 0.000 0.297 238 G HA3 0.656 4.615 3.960 -0.001 0.000 0.297 238 G C -2.417 172.159 174.900 -0.541 0.000 1.403 238 G CA -1.219 43.486 45.100 -0.658 0.000 0.954 238 G HN 0.744 nan 8.290 nan 0.000 0.500 239 L N 1.076 122.012 121.223 -0.477 0.000 2.406 239 L HA 0.491 4.831 4.340 -0.001 0.000 0.270 239 L C -1.626 175.115 176.870 -0.215 0.000 0.982 239 L CA -0.758 54.026 54.840 -0.094 0.000 0.843 239 L CB 1.818 43.947 42.059 0.117 0.000 1.225 239 L HN 0.504 nan 8.230 nan 0.000 0.412 240 Y N 0.751 121.242 120.300 0.317 0.000 2.445 240 Y HA 0.386 4.936 4.550 -0.001 0.000 0.332 240 Y C 0.081 176.234 175.900 0.421 0.000 1.037 240 Y CA -0.703 57.568 58.100 0.285 0.000 1.296 240 Y CB 1.913 40.483 38.460 0.183 0.000 1.099 240 Y HN 0.446 nan 8.280 nan 0.000 0.496 241 S N 4.079 120.020 115.700 0.402 0.000 2.537 241 S HA 0.616 5.085 4.470 -0.001 0.000 0.275 241 S C -0.224 174.547 174.600 0.285 0.000 1.272 241 S CA -0.405 57.988 58.200 0.322 0.000 1.050 241 S CB 0.714 63.945 63.200 0.051 0.000 0.961 241 S HN 0.475 nan 8.310 nan 0.000 0.496 242 I N 3.199 123.945 120.570 0.293 0.000 2.436 242 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 242 I C -1.078 175.155 176.117 0.193 0.000 1.010 242 I CA -0.645 60.788 61.300 0.223 0.000 1.098 242 I CB 1.370 39.485 38.000 0.192 0.000 1.266 242 I HN 0.636 nan 8.210 nan 0.000 0.434 243 Y N 6.975 127.320 120.300 0.075 0.000 2.499 243 Y HA 0.657 5.206 4.550 -0.001 0.000 0.347 243 Y C -0.932 175.019 175.900 0.086 0.000 0.987 243 Y CA -0.445 57.701 58.100 0.076 0.000 1.044 243 Y CB 1.567 40.092 38.460 0.108 0.000 1.245 243 Y HN 0.614 nan 8.280 nan 0.000 0.461 244 Q N 3.706 123.213 119.800 -0.488 0.000 2.578 244 Q HA 0.761 5.100 4.340 -0.001 0.000 0.284 244 Q C -1.936 173.834 176.000 -0.384 0.000 0.960 244 Q CA -0.929 54.767 55.803 -0.178 0.000 0.809 244 Q CB 2.150 30.839 28.738 -0.083 0.000 1.462 244 Q HN 1.058 nan 8.270 nan 0.000 0.392 245 G N -0.668 108.094 108.800 -0.063 0.000 2.646 245 G HA2 0.800 4.759 3.960 -0.001 0.000 0.291 245 G HA3 0.800 4.759 3.960 -0.001 0.000 0.291 245 G C -1.175 173.646 174.900 -0.133 0.000 1.445 245 G CA -0.269 44.726 45.100 -0.174 0.000 0.814 245 G HN 1.030 nan 8.290 nan 0.000 0.495 246 G N -1.178 107.389 108.800 -0.387 0.000 2.466 246 G HA2 0.559 4.519 3.960 -0.001 0.000 0.291 246 G HA3 0.559 4.519 3.960 -0.001 0.000 0.291 246 G C -1.703 173.138 174.900 -0.097 0.000 1.460 246 G CA -0.726 44.319 45.100 -0.092 0.000 0.791 246 G HN 0.742 nan 8.290 nan 0.000 0.505 247 I N 0.047 120.542 120.570 -0.126 0.000 2.359 247 I HA 0.687 4.856 4.170 -0.001 0.000 0.294 247 I C -0.895 175.039 176.117 -0.304 0.000 0.987 247 I CA -0.509 60.751 61.300 -0.067 0.000 1.225 247 I CB 1.392 39.366 38.000 -0.043 0.000 1.366 247 I HN 0.292 nan 8.210 nan 0.000 0.466 248 F N 2.861 122.848 119.950 0.061 0.000 2.591 248 F HA 0.357 4.884 4.527 -0.001 0.000 0.309 248 F C 0.067 175.989 175.800 0.203 0.000 1.098 248 F CA -0.818 57.229 58.000 0.078 0.000 0.937 248 F CB 1.733 40.742 39.000 0.015 0.000 1.250 248 F HN 0.374 nan 8.300 nan 0.000 0.447 249 E N 3.473 123.917 120.200 0.407 0.000 2.223 249 E HA 0.531 4.880 4.350 -0.001 0.000 0.282 249 E C -1.430 175.331 176.600 0.269 0.000 1.046 249 E CA -0.147 56.498 56.400 0.410 0.000 0.857 249 E CB 0.650 30.592 29.700 0.404 0.000 1.055 249 E HN 0.522 nan 8.360 nan 0.000 0.409 250 L N 4.416 125.778 121.223 0.233 0.000 2.341 250 L HA 0.512 4.851 4.340 -0.001 0.000 0.267 250 L C -0.253 176.669 176.870 0.087 0.000 1.009 250 L CA -1.095 53.804 54.840 0.098 0.000 0.819 250 L CB 1.892 43.912 42.059 -0.065 0.000 1.323 250 L HN 0.478 nan 8.230 nan 0.000 0.425 251 K N 0.299 120.730 120.400 0.053 0.000 2.185 251 K HA 0.454 4.774 4.320 -0.001 0.000 0.240 251 K C -0.587 176.038 176.600 0.040 0.000 0.983 251 K CA -0.930 55.390 56.287 0.055 0.000 0.873 251 K CB 1.769 34.303 32.500 0.055 0.000 1.118 251 K HN 0.479 nan 8.250 nan 0.000 0.441 252 E N 0.875 121.107 120.200 0.053 0.000 2.467 252 E HA -0.190 4.160 4.350 -0.001 0.000 0.264 252 E C -0.251 176.374 176.600 0.042 0.000 1.020 252 E CA 0.429 56.862 56.400 0.055 0.000 0.945 252 E CB 0.140 29.875 29.700 0.057 0.000 0.942 252 E HN 0.709 nan 8.360 nan 0.000 0.449 253 N N 1.190 119.915 118.700 0.042 0.000 2.929 253 N HA -0.201 4.538 4.740 -0.001 0.000 0.234 253 N C -0.744 174.786 175.510 0.034 0.000 0.908 253 N CA 1.452 54.523 53.050 0.034 0.000 0.993 253 N CB -1.116 37.391 38.487 0.034 0.000 1.075 253 N HN 0.553 nan 8.380 nan 0.000 0.603 254 D N 0.607 121.021 120.400 0.024 0.000 2.335 254 D HA 0.258 4.897 4.640 -0.001 0.000 0.236 254 D C 0.753 177.076 176.300 0.038 0.000 1.297 254 D CA 0.625 54.648 54.000 0.039 0.000 0.906 254 D CB 0.482 41.282 40.800 -0.000 0.000 1.164 254 D HN 0.157 nan 8.370 nan 0.000 0.469 255 R N 0.121 120.683 120.500 0.103 0.000 2.548 255 R HA 0.460 4.799 4.340 -0.001 0.000 0.280 255 R C -0.799 175.621 176.300 0.201 0.000 1.061 255 R CA -0.640 55.545 56.100 0.142 0.000 0.915 255 R CB 1.785 32.218 30.300 0.222 0.000 1.210 255 R HN 0.387 nan 8.270 nan 0.000 0.442 256 I N 0.300 120.973 120.570 0.172 0.000 2.646 256 I HA 0.759 4.928 4.170 -0.001 0.000 0.299 256 I C -1.058 175.291 176.117 0.387 0.000 1.036 256 I CA -0.797 60.601 61.300 0.164 0.000 1.074 256 I CB 1.831 39.852 38.000 0.036 0.000 1.258 256 I HN 0.645 nan 8.210 nan 0.000 0.430 257 F N 3.253 123.279 119.950 0.127 0.000 2.745 257 F HA 0.837 5.364 4.527 -0.001 0.000 0.316 257 F C -1.836 173.868 175.800 -0.161 0.000 1.155 257 F CA -1.091 56.928 58.000 0.031 0.000 0.937 257 F CB 1.186 40.265 39.000 0.131 0.000 1.361 257 F HN 0.235 nan 8.300 nan 0.000 0.472 258 V N 1.446 121.350 119.914 -0.016 0.000 2.555 258 V HA 0.702 4.822 4.120 -0.001 0.000 0.302 258 V C -0.579 175.668 176.094 0.256 0.000 1.038 258 V CA -0.471 61.791 62.300 -0.063 0.000 0.887 258 V CB 1.323 33.039 31.823 -0.178 0.000 0.991 258 V HN 0.946 nan 8.190 nan 0.000 0.434 259 S N 2.762 118.629 115.700 0.278 0.000 2.568 259 S HA 0.936 5.406 4.470 -0.001 0.000 0.293 259 S C -0.964 173.844 174.600 0.348 0.000 1.089 259 S CA -0.442 57.974 58.200 0.360 0.000 0.945 259 S CB 1.833 65.344 63.200 0.519 0.000 1.077 259 S HN 1.212 nan 8.310 nan 0.000 0.485 260 V N 0.692 120.784 119.914 0.296 0.000 3.048 260 V HA 0.808 4.927 4.120 -0.001 0.000 0.303 260 V C 0.030 176.302 176.094 0.296 0.000 1.214 260 V CA -0.656 61.832 62.300 0.313 0.000 0.984 260 V CB 0.957 32.922 31.823 0.237 0.000 1.054 260 V HN 0.962 nan 8.190 nan 0.000 0.430 261 T N -0.252 114.495 114.554 0.322 0.000 2.770 261 T HA 0.335 4.684 4.350 -0.001 0.000 0.281 261 T C 0.542 175.412 174.700 0.283 0.000 0.981 261 T CA 0.268 62.516 62.100 0.246 0.000 0.955 261 T CB 0.173 69.142 68.868 0.169 0.000 1.060 261 T HN 1.258 nan 8.240 nan 0.000 0.531 262 N N 1.270 120.108 118.700 0.230 0.000 2.702 262 N HA -0.210 4.530 4.740 -0.001 0.000 0.261 262 N C 1.150 176.734 175.510 0.124 0.000 0.965 262 N CA 1.027 54.209 53.050 0.220 0.000 0.795 262 N CB -0.637 37.919 38.487 0.114 0.000 0.909 262 N HN 0.975 nan 8.380 nan 0.000 0.546 263 E N 0.952 121.240 120.200 0.145 0.000 2.267 263 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 263 E C 1.426 178.006 176.600 -0.034 0.000 0.998 263 E CA 1.207 57.609 56.400 0.004 0.000 0.830 263 E CB -0.289 29.419 29.700 0.014 0.000 0.751 263 E HN 0.716 nan 8.360 nan 0.000 0.491 264 H N 0.417 119.473 119.070 -0.023 0.000 2.567 264 H HA 0.003 4.558 4.556 -0.001 0.000 0.276 264 H C 1.504 176.825 175.328 -0.012 0.000 1.016 264 H CA 0.632 56.665 56.048 -0.025 0.000 1.186 264 H CB -0.224 29.528 29.762 -0.017 0.000 1.351 264 H HN 0.313 nan 8.280 nan 0.000 0.605 265 L N 0.532 121.505 121.223 -0.418 0.000 2.731 265 L HA 0.214 4.554 4.340 -0.001 0.000 0.240 265 L C 0.350 177.081 176.870 -0.233 0.000 1.120 265 L CA -0.291 54.407 54.840 -0.236 0.000 0.913 265 L CB 0.472 42.460 42.059 -0.119 0.000 1.213 265 L HN 0.011 nan 8.230 nan 0.000 0.515 266 I N 1.224 121.574 120.570 -0.367 0.000 2.692 266 I HA -0.019 4.151 4.170 -0.001 0.000 0.284 266 I C 0.168 176.144 176.117 -0.234 0.000 1.159 266 I CA 0.466 61.504 61.300 -0.437 0.000 1.423 266 I CB 0.390 38.143 38.000 -0.412 0.000 1.380 266 I HN 0.023 nan 8.210 nan 0.000 0.580 267 D N 7.068 127.354 120.400 -0.190 0.000 2.427 267 D HA 0.157 4.796 4.640 -0.001 0.000 0.226 267 D C 0.319 176.637 176.300 0.030 0.000 1.076 267 D CA -0.434 53.513 54.000 -0.089 0.000 0.849 267 D CB 1.063 41.781 40.800 -0.137 0.000 1.052 267 D HN 0.231 nan 8.370 nan 0.000 0.515 268 M N 1.872 121.486 119.600 0.024 0.000 2.581 268 M HA 0.070 4.550 4.480 -0.001 0.000 0.224 268 M C -0.200 176.195 176.300 0.158 0.000 1.171 268 M CA -0.141 55.206 55.300 0.078 0.000 0.993 268 M CB -0.644 31.962 32.600 0.010 0.000 1.685 268 M HN 0.254 nan 8.290 nan 0.000 0.479 269 D N 1.084 121.575 120.400 0.152 0.000 2.506 269 D HA -0.101 4.538 4.640 -0.001 0.000 0.234 269 D C 1.601 178.023 176.300 0.204 0.000 1.143 269 D CA 0.392 54.481 54.000 0.149 0.000 0.871 269 D CB 0.430 41.286 40.800 0.094 0.000 1.190 269 D HN 0.449 nan 8.370 nan 0.000 0.459 270 H N 1.292 120.461 119.070 0.164 0.000 2.539 270 H HA -0.127 4.429 4.556 -0.001 0.000 0.292 270 H C 0.296 175.765 175.328 0.234 0.000 1.069 270 H CA 1.267 57.440 56.048 0.208 0.000 1.244 270 H CB 0.440 30.215 29.762 0.022 0.000 1.365 270 H HN 0.402 nan 8.280 nan 0.000 0.575 271 E N 0.361 120.466 120.200 -0.159 0.000 2.372 271 E HA 0.255 4.605 4.350 -0.001 0.000 0.201 271 E C 2.362 179.105 176.600 0.238 0.000 0.938 271 E CA 0.543 56.919 56.400 -0.040 0.000 0.944 271 E CB 0.302 29.856 29.700 -0.244 0.000 0.937 271 E HN 0.489 nan 8.360 nan 0.000 0.495 272 A N 0.618 123.579 122.820 0.235 0.000 1.897 272 A HA 0.055 4.375 4.320 -0.001 0.000 0.215 272 A C 1.119 178.916 177.584 0.355 0.000 1.181 272 A CA 0.769 52.975 52.037 0.282 0.000 0.620 272 A CB 0.162 19.421 19.000 0.431 0.000 0.821 272 A HN 0.117 nan 8.150 nan 0.000 0.443 273 S N -0.839 115.109 115.700 0.415 0.000 2.532 273 S HA 0.683 5.152 4.470 -0.001 0.000 0.299 273 S C -0.806 174.131 174.600 0.562 0.000 1.105 273 S CA -0.557 57.855 58.200 0.353 0.000 1.018 273 S CB 1.171 64.570 63.200 0.331 0.000 1.021 273 S HN 0.505 nan 8.310 nan 0.000 0.483 274 F N 0.369 120.486 119.950 0.277 0.000 2.754 274 F HA 0.912 5.439 4.527 -0.001 0.000 0.320 274 F C -1.500 174.074 175.800 -0.378 0.000 1.156 274 F CA -1.472 56.508 58.000 -0.033 0.000 0.950 274 F CB 1.053 40.038 39.000 -0.025 0.000 1.388 274 F HN 0.452 nan 8.300 nan 0.000 0.485 275 F N 0.303 119.806 119.950 -0.744 0.000 2.635 275 F HA 0.806 5.332 4.527 -0.001 0.000 0.314 275 F C -0.739 174.545 175.800 -0.860 0.000 1.119 275 F CA -0.837 56.589 58.000 -0.957 0.000 1.000 275 F CB 1.790 39.838 39.000 -1.587 0.000 1.278 275 F HN 1.031 nan 8.300 nan 0.000 0.446 276 G N 1.982 109.961 108.800 -1.367 0.000 2.550 276 G HA2 0.913 4.873 3.960 -0.001 0.000 0.293 276 G HA3 0.913 4.873 3.960 -0.001 0.000 0.293 276 G C -2.353 171.877 174.900 -1.116 0.000 1.402 276 G CA -0.265 44.104 45.100 -1.219 0.000 0.784 276 G HN 1.529 nan 8.290 nan 0.000 0.482 277 A N -1.038 121.537 122.820 -0.408 0.000 2.599 277 A HA 0.915 5.234 4.320 -0.001 0.000 0.294 277 A C -1.421 176.350 177.584 0.312 0.000 1.055 277 A CA -0.371 51.642 52.037 -0.040 0.000 0.683 277 A CB 0.985 19.886 19.000 -0.166 0.000 1.278 277 A HN 2.253 nan 8.150 nan 0.000 0.412 278 F N -0.507 119.627 119.950 0.306 0.000 2.668 278 F HA 0.798 5.325 4.527 -0.001 0.000 0.309 278 F C -1.202 174.620 175.800 0.037 0.000 1.117 278 F CA -1.332 56.793 58.000 0.209 0.000 0.951 278 F CB 0.720 39.857 39.000 0.230 0.000 1.323 278 F HN 0.519 nan 8.300 nan 0.000 0.451 279 L N 2.889 124.072 121.223 -0.066 0.000 2.467 279 L HA 0.656 4.995 4.340 -0.001 0.000 0.270 279 L C -0.144 176.709 176.870 -0.029 0.000 1.205 279 L CA -0.179 54.439 54.840 -0.371 0.000 0.828 279 L CB 1.350 43.225 42.059 -0.307 0.000 1.101 279 L HN 0.782 nan 8.230 nan 0.000 0.479 280 V N 0.514 120.400 119.914 -0.046 0.000 3.114 280 V HA 1.100 5.219 4.120 -0.001 0.000 0.308 280 V C -0.232 175.963 176.094 0.169 0.000 1.168 280 V CA 0.060 62.425 62.300 0.108 0.000 1.015 280 V CB 1.217 33.105 31.823 0.109 0.000 1.050 280 V HN 1.294 nan 8.190 nan 0.000 0.433 281 G N 0.000 108.899 108.800 0.165 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.209 45.100 0.182 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925