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 3it8_1_I DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNRRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLLFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.300 176.300 -0.000 0.000 0.893 6 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 T N 5.420 119.973 114.554 -0.001 0.000 2.751 7 T HA 0.178 4.529 4.350 0.001 0.000 0.290 7 T C -1.394 173.306 174.700 -0.001 0.000 0.919 7 T CA -0.610 61.490 62.100 -0.001 0.000 1.136 7 T CB 0.867 69.733 68.868 -0.002 0.000 0.875 7 T HN 0.323 nan 8.240 nan 0.000 0.532 8 P HA -0.157 nan 4.420 nan 0.000 0.217 8 P C 1.213 178.512 177.300 -0.002 0.000 1.148 8 P CA 1.412 64.513 63.100 0.001 0.000 0.834 8 P CB 0.265 31.969 31.700 0.005 0.000 0.783 9 S N -5.443 110.256 115.700 -0.002 0.000 1.660 9 S HA -0.052 4.419 4.470 0.001 0.000 0.105 9 S C 0.763 175.360 174.600 -0.006 0.000 0.494 9 S CA 0.624 58.821 58.200 -0.005 0.000 1.581 9 S CB -1.070 62.126 63.200 -0.007 0.000 0.827 9 S HN 0.126 nan 8.310 nan 0.000 0.258 10 D N 0.959 121.357 120.400 -0.003 0.000 1.946 10 D HA -0.124 4.517 4.640 0.001 0.000 0.180 10 D C -0.366 175.931 176.300 -0.004 0.000 0.971 10 D CA 1.523 55.521 54.000 -0.003 0.000 1.012 10 D CB -1.564 39.232 40.800 -0.006 0.000 1.219 10 D HN 0.725 nan 8.370 nan 0.000 0.592 11 K N 2.231 122.625 120.400 -0.010 0.000 2.322 11 K HA 0.374 4.695 4.320 0.001 0.000 0.283 11 K C -2.325 174.276 176.600 0.001 0.000 1.042 11 K CA -1.198 55.077 56.287 -0.020 0.000 0.958 11 K CB 0.885 33.366 32.500 -0.033 0.000 0.984 11 K HN 0.162 nan 8.250 nan 0.000 0.473 12 P HA -0.015 nan 4.420 nan 0.000 0.267 12 P C -0.755 176.589 177.300 0.073 0.000 1.205 12 P CA -0.014 63.124 63.100 0.063 0.000 0.765 12 P CB 1.004 32.785 31.700 0.135 0.000 0.828 13 V N 1.908 121.856 119.914 0.056 0.000 3.216 13 V HA 0.855 4.976 4.120 0.001 0.000 0.302 13 V C -1.873 174.230 176.094 0.017 0.000 1.286 13 V CA -0.739 61.593 62.300 0.053 0.000 1.048 13 V CB 2.228 34.080 31.823 0.049 0.000 1.081 13 V HN 0.811 nan 8.190 nan 0.000 0.442 14 A N 2.552 125.371 122.820 -0.002 0.000 2.565 14 A HA 0.742 5.063 4.320 0.001 0.000 0.298 14 A C -1.828 175.724 177.584 -0.053 0.000 1.062 14 A CA -0.156 51.845 52.037 -0.060 0.000 0.723 14 A CB 1.273 20.170 19.000 -0.172 0.000 1.282 14 A HN 1.776 nan 8.150 nan 0.000 0.400 15 H N 1.040 120.050 119.070 -0.100 0.000 3.108 15 H HA 0.550 5.107 4.556 0.001 0.000 0.301 15 H C -0.743 174.564 175.328 -0.034 0.000 1.139 15 H CA -0.122 55.893 56.048 -0.055 0.000 1.552 15 H CB 1.102 30.905 29.762 0.069 0.000 1.663 15 H HN 1.080 nan 8.280 nan 0.000 0.517 16 V N 2.637 122.334 119.914 -0.362 0.000 2.713 16 V HA 0.760 4.881 4.120 0.001 0.000 0.307 16 V C -0.501 175.575 176.094 -0.030 0.000 1.052 16 V CA -0.730 61.486 62.300 -0.140 0.000 0.967 16 V CB 1.506 33.270 31.823 -0.098 0.000 1.019 16 V HN 0.446 nan 8.190 nan 0.000 0.459 17 V N 2.235 122.290 119.914 0.235 0.000 3.074 17 V HA 0.902 5.023 4.120 0.001 0.000 0.314 17 V C 0.541 176.912 176.094 0.462 0.000 1.117 17 V CA -0.176 62.353 62.300 0.381 0.000 1.014 17 V CB 2.130 34.102 31.823 0.248 0.000 1.057 17 V HN 1.596 nan 8.190 nan 0.000 0.438 18 A N 3.271 126.300 122.820 0.349 0.000 2.440 18 A HA 0.338 4.658 4.320 0.001 0.000 0.251 18 A C 0.218 177.763 177.584 -0.064 0.000 1.089 18 A CA -0.026 52.035 52.037 0.041 0.000 0.779 18 A CB -0.280 18.739 19.000 0.031 0.000 1.022 18 A HN 0.929 nan 8.150 nan 0.000 0.492 19 N N 2.829 121.422 118.700 -0.178 0.000 2.401 19 N HA 0.233 4.974 4.740 0.001 0.000 0.255 19 N C -1.884 173.244 175.510 -0.637 0.000 1.110 19 N CA -1.728 51.162 53.050 -0.266 0.000 0.949 19 N CB 0.989 39.370 38.487 -0.177 0.000 1.110 19 N HN 0.268 nan 8.380 nan 0.000 0.490 20 P HA -0.060 nan 4.420 nan 0.000 0.225 20 P C 0.680 177.567 177.300 -0.689 0.000 1.156 20 P CA 0.668 63.045 63.100 -1.205 0.000 0.787 20 P CB 0.287 31.635 31.700 -0.586 0.000 0.802 21 Q N 0.047 119.620 119.800 -0.378 0.000 2.482 21 Q HA 0.187 4.528 4.340 0.001 0.000 0.209 21 Q C 0.426 176.334 176.000 -0.153 0.000 0.961 21 Q CA 0.099 55.782 55.803 -0.200 0.000 0.945 21 Q CB -0.867 27.792 28.738 -0.132 0.000 1.012 21 Q HN 0.041 nan 8.270 nan 0.000 0.515 22 A N 1.125 123.827 122.820 -0.197 0.000 3.218 22 A HA 0.282 4.603 4.320 0.001 0.000 0.321 22 A C -0.479 177.127 177.584 0.037 0.000 1.012 22 A CA -0.696 51.292 52.037 -0.081 0.000 0.948 22 A CB -0.465 18.482 19.000 -0.089 0.000 1.050 22 A HN 0.461 nan 8.150 nan 0.000 0.492 23 E N -0.001 120.252 120.200 0.087 0.000 2.508 23 E HA 0.277 4.628 4.350 0.001 0.000 0.266 23 E C 1.036 177.693 176.600 0.096 0.000 1.010 23 E CA 0.331 56.850 56.400 0.199 0.000 0.955 23 E CB 0.228 29.992 29.700 0.107 0.000 0.946 23 E HN 1.234 nan 8.360 nan 0.000 0.454 24 G N 2.255 111.088 108.800 0.056 0.000 2.245 24 G HA2 -0.348 3.613 3.960 0.001 0.000 0.264 24 G HA3 -0.348 3.613 3.960 0.001 0.000 0.264 24 G C 0.054 174.936 174.900 -0.029 0.000 0.985 24 G CA 0.858 45.944 45.100 -0.024 0.000 0.625 24 G HN 0.903 nan 8.290 nan 0.000 0.536 25 Q N -1.433 118.373 119.800 0.011 0.000 2.605 25 Q HA 0.813 5.154 4.340 0.001 0.000 0.296 25 Q C -1.154 174.824 176.000 -0.037 0.000 1.056 25 Q CA -1.348 54.436 55.803 -0.031 0.000 0.778 25 Q CB 1.924 30.638 28.738 -0.041 0.000 1.497 25 Q HN 0.616 nan 8.270 nan 0.000 0.443 26 L N 1.748 122.879 121.223 -0.153 0.000 2.356 26 L HA 0.358 4.699 4.340 0.001 0.000 0.264 26 L C -1.139 175.438 176.870 -0.489 0.000 1.029 26 L CA 0.047 54.686 54.840 -0.335 0.000 0.897 26 L CB 1.230 43.031 42.059 -0.430 0.000 1.256 26 L HN 0.736 nan 8.230 nan 0.000 0.444 27 Q N 3.862 123.426 119.800 -0.392 0.000 2.307 27 Q HA 0.332 4.673 4.340 0.001 0.000 0.262 27 Q C -1.598 174.218 176.000 -0.307 0.000 0.961 27 Q CA -0.626 54.991 55.803 -0.310 0.000 0.882 27 Q CB 0.941 29.596 28.738 -0.138 0.000 1.264 27 Q HN 0.666 nan 8.270 nan 0.000 0.446 28 W N 4.777 126.103 121.300 0.043 0.000 2.315 28 W HA 0.444 5.105 4.660 0.002 0.000 0.316 28 W C -0.867 175.666 176.519 0.024 0.000 1.211 28 W CA -0.712 56.663 57.345 0.051 0.000 1.201 28 W CB 0.699 30.221 29.460 0.103 0.000 1.184 28 W HN 0.435 nan 8.180 nan 0.000 0.544 29 L N 1.296 122.683 121.223 0.274 0.000 2.350 29 L HA 0.476 4.816 4.340 0.001 0.000 0.260 29 L C 0.379 177.326 176.870 0.127 0.000 1.015 29 L CA -1.039 53.889 54.840 0.147 0.000 0.821 29 L CB 1.459 43.565 42.059 0.079 0.000 1.370 29 L HN 0.592 nan 8.230 nan 0.000 0.416 30 N N -0.802 117.947 118.700 0.081 0.000 2.159 30 N HA 0.062 4.802 4.740 0.001 0.000 0.217 30 N C 0.287 175.829 175.510 0.053 0.000 1.223 30 N CA -0.597 52.490 53.050 0.062 0.000 0.896 30 N CB 0.326 38.836 38.487 0.038 0.000 1.064 30 N HN 0.659 nan 8.380 nan 0.000 0.518 31 R N 0.691 121.219 120.500 0.047 0.000 4.263 31 R HA 0.351 4.692 4.340 0.001 0.000 0.248 31 R C -0.425 175.896 176.300 0.035 0.000 1.796 31 R CA -0.503 55.618 56.100 0.035 0.000 1.518 31 R CB -0.153 30.162 30.300 0.025 0.000 1.342 31 R HN 0.007 nan 8.270 nan 0.000 0.706 32 R N -0.261 120.267 120.500 0.048 0.000 2.922 32 R HA 0.469 4.809 4.340 0.001 0.000 0.256 32 R C 0.788 177.118 176.300 0.051 0.000 1.138 32 R CA -0.427 55.702 56.100 0.047 0.000 0.995 32 R CB 0.417 30.753 30.300 0.059 0.000 1.226 32 R HN 0.135 nan 8.270 nan 0.000 0.481 33 A N 1.382 124.230 122.820 0.046 0.000 2.127 33 A HA -0.247 4.074 4.320 0.001 0.000 0.225 33 A C 0.562 178.172 177.584 0.044 0.000 1.543 33 A CA 1.944 54.005 52.037 0.040 0.000 0.873 33 A CB -0.601 18.423 19.000 0.039 0.000 0.808 33 A HN 0.664 nan 8.150 nan 0.000 0.510 34 N N 0.368 119.103 118.700 0.057 0.000 3.170 34 N HA 0.512 5.253 4.740 0.001 0.000 0.305 34 N C -0.501 175.073 175.510 0.107 0.000 1.499 34 N CA 0.662 53.742 53.050 0.049 0.000 1.110 34 N CB 0.657 39.151 38.487 0.013 0.000 1.390 34 N HN 0.621 nan 8.380 nan 0.000 0.508 35 A N 0.658 123.550 122.820 0.120 0.000 2.346 35 A HA 0.912 5.232 4.320 0.001 0.000 0.313 35 A C -0.568 177.086 177.584 0.117 0.000 1.140 35 A CA -0.449 51.694 52.037 0.178 0.000 0.826 35 A CB 1.393 20.477 19.000 0.140 0.000 1.332 35 A HN 0.316 nan 8.150 nan 0.000 0.457 36 L N -0.352 120.944 121.223 0.121 0.000 2.465 36 L HA 0.656 4.997 4.340 0.001 0.000 0.257 36 L C -1.604 175.285 176.870 0.031 0.000 0.988 36 L CA -0.648 54.234 54.840 0.071 0.000 0.827 36 L CB 2.466 44.573 42.059 0.080 0.000 1.397 36 L HN 0.598 nan 8.230 nan 0.000 0.410 37 L N 2.593 123.825 121.223 0.015 0.000 2.513 37 L HA 0.735 5.076 4.340 0.001 0.000 0.256 37 L C -1.134 175.738 176.870 0.003 0.000 1.163 37 L CA 0.263 55.099 54.840 -0.006 0.000 0.895 37 L CB 0.962 43.016 42.059 -0.007 0.000 1.076 37 L HN 0.685 nan 8.230 nan 0.000 0.491 38 A N 1.726 124.550 122.820 0.007 0.000 2.530 38 A HA 0.772 5.093 4.320 0.001 0.000 0.288 38 A C 0.040 177.633 177.584 0.015 0.000 1.172 38 A CA -0.314 51.729 52.037 0.011 0.000 0.733 38 A CB 1.063 20.071 19.000 0.014 0.000 1.320 38 A HN 0.538 nan 8.150 nan 0.000 0.419 39 N N -0.596 118.113 118.700 0.015 0.000 2.727 39 N HA -0.225 4.516 4.740 0.001 0.000 0.249 39 N C 0.931 176.457 175.510 0.025 0.000 1.048 39 N CA 2.523 55.584 53.050 0.018 0.000 0.714 39 N CB -1.274 37.224 38.487 0.019 0.000 0.959 39 N HN 2.201 nan 8.380 nan 0.000 0.544 40 G N -2.094 106.717 108.800 0.020 0.000 2.313 40 G HA2 -0.271 3.690 3.960 0.001 0.000 0.215 40 G HA3 -0.271 3.690 3.960 0.001 0.000 0.215 40 G C 0.093 175.001 174.900 0.014 0.000 1.023 40 G CA 0.339 45.451 45.100 0.021 0.000 0.626 40 G HN 1.131 nan 8.290 nan 0.000 0.503 41 V N 1.877 121.798 119.914 0.013 0.000 2.655 41 V HA 0.631 4.752 4.120 0.001 0.000 0.300 41 V C 0.069 176.147 176.094 -0.026 0.000 1.044 41 V CA 0.384 62.675 62.300 -0.015 0.000 1.095 41 V CB 1.107 32.913 31.823 -0.030 0.000 0.952 41 V HN 0.481 nan 8.190 nan 0.000 0.485 42 E N 5.069 125.249 120.200 -0.034 0.000 2.244 42 E HA 0.556 4.907 4.350 0.001 0.000 0.266 42 E C -1.268 175.314 176.600 -0.030 0.000 0.914 42 E CA -1.017 55.370 56.400 -0.023 0.000 0.794 42 E CB 2.299 31.992 29.700 -0.012 0.000 1.210 42 E HN 0.630 nan 8.360 nan 0.000 0.414 43 L N 2.431 123.648 121.223 -0.010 0.000 2.283 43 L HA 0.363 4.704 4.340 0.001 0.000 0.281 43 L C -0.921 175.968 176.870 0.031 0.000 1.033 43 L CA -0.092 54.755 54.840 0.011 0.000 0.848 43 L CB 0.355 42.431 42.059 0.028 0.000 1.226 43 L HN 0.458 nan 8.230 nan 0.000 0.429 44 R N 3.722 124.242 120.500 0.033 0.000 2.534 44 R HA 0.353 4.694 4.340 0.001 0.000 0.301 44 R C -0.544 175.785 176.300 0.048 0.000 0.961 44 R CA -0.398 55.722 56.100 0.033 0.000 0.871 44 R CB 0.959 31.269 30.300 0.016 0.000 1.170 44 R HN 0.695 nan 8.270 nan 0.000 0.446 45 D N 3.006 123.433 120.400 0.045 0.000 2.737 45 D HA -0.261 4.380 4.640 0.001 0.000 0.233 45 D C -0.369 175.978 176.300 0.079 0.000 1.155 45 D CA 1.575 55.603 54.000 0.047 0.000 0.667 45 D CB -0.772 40.047 40.800 0.031 0.000 1.060 45 D HN 0.885 nan 8.370 nan 0.000 0.427 46 N N -0.639 118.131 118.700 0.118 0.000 2.829 46 N HA -0.229 4.512 4.740 0.001 0.000 0.250 46 N C -0.951 174.730 175.510 0.284 0.000 1.090 46 N CA 1.572 54.753 53.050 0.217 0.000 0.781 46 N CB -0.442 38.143 38.487 0.164 0.000 1.124 46 N HN 0.602 nan 8.380 nan 0.000 0.559 47 Q N -0.153 119.756 119.800 0.181 0.000 2.397 47 Q HA 0.546 4.887 4.340 0.001 0.000 0.275 47 Q C -0.526 175.521 176.000 0.079 0.000 1.090 47 Q CA -0.897 55.004 55.803 0.164 0.000 0.809 47 Q CB 1.848 30.642 28.738 0.094 0.000 1.362 47 Q HN 0.163 nan 8.270 nan 0.000 0.431 48 L N 1.545 122.787 121.223 0.033 0.000 2.326 48 L HA 0.468 4.809 4.340 0.001 0.000 0.278 48 L C -0.604 176.211 176.870 -0.092 0.000 1.092 48 L CA -0.829 53.943 54.840 -0.114 0.000 0.810 48 L CB 1.028 42.882 42.059 -0.342 0.000 1.153 48 L HN 0.305 nan 8.230 nan 0.000 0.439 49 V N 3.922 123.782 119.914 -0.090 0.000 2.378 49 V HA 0.254 4.375 4.120 0.001 0.000 0.288 49 V C 0.202 176.234 176.094 -0.104 0.000 1.016 49 V CA -0.751 61.499 62.300 -0.083 0.000 0.840 49 V CB 1.809 33.605 31.823 -0.045 0.000 0.994 49 V HN 0.403 nan 8.190 nan 0.000 0.431 50 V N 8.421 128.241 119.914 -0.156 0.000 2.585 50 V HA 0.153 4.273 4.120 0.001 0.000 0.296 50 V C -0.814 175.245 176.094 -0.057 0.000 1.035 50 V CA -0.450 61.739 62.300 -0.185 0.000 1.084 50 V CB 1.593 33.177 31.823 -0.397 0.000 0.953 50 V HN 0.824 nan 8.190 nan 0.000 0.483 51 P HA 0.084 nan 4.420 nan 0.000 0.257 51 P C 0.041 177.383 177.300 0.070 0.000 1.241 51 P CA 0.360 63.485 63.100 0.043 0.000 0.816 51 P CB 0.662 32.392 31.700 0.050 0.000 1.150 52 S N -1.844 113.930 115.700 0.124 0.000 2.567 52 S HA 0.316 4.787 4.470 0.001 0.000 0.270 52 S C -0.557 174.155 174.600 0.187 0.000 1.152 52 S CA -0.927 57.350 58.200 0.129 0.000 0.835 52 S CB 1.359 64.626 63.200 0.111 0.000 1.115 52 S HN -0.198 nan 8.310 nan 0.000 0.459 53 E N 0.361 120.639 120.200 0.130 0.000 2.436 53 E HA 0.504 4.855 4.350 0.001 0.000 0.262 53 E C 0.600 177.311 176.600 0.185 0.000 1.063 53 E CA 0.972 57.454 56.400 0.138 0.000 0.944 53 E CB 0.567 30.317 29.700 0.083 0.000 0.950 53 E HN 1.233 nan 8.360 nan 0.000 0.444 54 G N 0.358 109.289 108.800 0.218 0.000 2.352 54 G HA2 0.158 4.118 3.960 0.001 0.000 0.302 54 G HA3 0.158 4.118 3.960 0.001 0.000 0.302 54 G C -1.828 173.202 174.900 0.217 0.000 1.370 54 G CA -1.035 44.156 45.100 0.151 0.000 0.918 54 G HN 0.231 nan 8.290 nan 0.000 0.610 55 L N 0.470 121.718 121.223 0.043 0.000 2.276 55 L HA 0.753 5.094 4.340 0.001 0.000 0.286 55 L C -0.781 176.087 176.870 -0.004 0.000 1.061 55 L CA -0.842 54.048 54.840 0.083 0.000 0.807 55 L CB 0.464 42.530 42.059 0.011 0.000 1.177 55 L HN 0.507 nan 8.230 nan 0.000 0.429 56 Y N 3.544 123.903 120.300 0.098 0.000 2.462 56 Y HA 0.511 5.062 4.550 0.001 0.000 0.346 56 Y C -0.402 175.592 175.900 0.156 0.000 0.976 56 Y CA -1.101 57.065 58.100 0.109 0.000 1.044 56 Y CB 1.952 40.470 38.460 0.097 0.000 1.230 56 Y HN 0.355 nan 8.280 nan 0.000 0.455 57 L N 4.913 126.310 121.223 0.289 0.000 2.264 57 L HA 0.608 4.949 4.340 0.001 0.000 0.289 57 L C -1.134 175.949 176.870 0.356 0.000 1.044 57 L CA -0.293 54.722 54.840 0.293 0.000 0.807 57 L CB -0.119 42.082 42.059 0.236 0.000 1.192 57 L HN 0.487 nan 8.230 nan 0.000 0.425 58 I N 6.551 127.341 120.570 0.367 0.000 2.474 58 I HA 0.510 4.681 4.170 0.001 0.000 0.294 58 I C -0.998 175.296 176.117 0.295 0.000 1.005 58 I CA -0.811 60.634 61.300 0.242 0.000 1.113 58 I CB 1.599 39.705 38.000 0.178 0.000 1.289 58 I HN 0.723 nan 8.210 nan 0.000 0.436 59 Y N 3.052 123.437 120.300 0.142 0.000 2.656 59 Y HA 0.796 5.346 4.550 0.001 0.000 0.334 59 Y C -0.897 175.038 175.900 0.059 0.000 1.179 59 Y CA -1.109 57.013 58.100 0.036 0.000 1.050 59 Y CB 1.597 40.125 38.460 0.113 0.000 1.308 59 Y HN 0.500 nan 8.280 nan 0.000 0.456 60 S N 1.188 116.848 115.700 -0.067 0.000 2.565 60 S HA 0.468 4.938 4.470 0.001 0.000 0.274 60 S C -2.333 172.164 174.600 -0.173 0.000 1.144 60 S CA -0.617 57.536 58.200 -0.078 0.000 0.849 60 S CB 1.971 65.125 63.200 -0.076 0.000 1.103 60 S HN 1.038 nan 8.310 nan 0.000 0.455 61 Q N 2.396 121.986 119.800 -0.349 0.000 2.315 61 Q HA 0.672 5.013 4.340 0.001 0.000 0.273 61 Q C -1.562 174.244 176.000 -0.323 0.000 1.053 61 Q CA -0.797 54.825 55.803 -0.302 0.000 0.817 61 Q CB 2.004 30.468 28.738 -0.457 0.000 1.326 61 Q HN 0.860 nan 8.270 nan 0.000 0.423 62 V N 1.254 120.959 119.914 -0.348 0.000 2.914 62 V HA 0.715 4.836 4.120 0.001 0.000 0.314 62 V C -1.250 174.616 176.094 -0.380 0.000 1.084 62 V CA -0.945 61.061 62.300 -0.489 0.000 0.963 62 V CB 2.000 33.283 31.823 -0.900 0.000 1.025 62 V HN 0.814 nan 8.190 nan 0.000 0.432 63 L N 3.804 124.798 121.223 -0.382 0.000 2.343 63 L HA 0.635 4.975 4.340 0.001 0.000 0.278 63 L C -1.402 175.287 176.870 -0.301 0.000 0.996 63 L CA -0.371 54.358 54.840 -0.186 0.000 0.831 63 L CB 1.395 43.452 42.059 -0.003 0.000 1.232 63 L HN 0.758 nan 8.230 nan 0.000 0.413 64 F N 4.344 124.311 119.950 0.029 0.000 2.379 64 F HA 0.503 5.030 4.527 0.001 0.000 0.332 64 F C 0.258 175.946 175.800 -0.186 0.000 1.096 64 F CA -0.344 57.650 58.000 -0.010 0.000 1.105 64 F CB 1.467 40.558 39.000 0.152 0.000 1.189 64 F HN 0.312 nan 8.300 nan 0.000 0.515 65 K N 1.360 121.560 120.400 -0.333 0.000 2.501 65 K HA 0.742 5.063 4.320 0.001 0.000 0.252 65 K C -1.226 174.627 176.600 -1.244 0.000 0.934 65 K CA -0.687 55.038 56.287 -0.936 0.000 0.797 65 K CB 2.191 34.232 32.500 -0.766 0.000 1.270 65 K HN 0.844 nan 8.250 nan 0.000 0.431 66 G N 2.506 110.043 108.800 -2.105 0.000 2.682 66 G HA2 0.287 4.248 3.960 0.001 0.000 0.300 66 G HA3 0.287 4.248 3.960 0.001 0.000 0.300 66 G C -1.504 172.818 174.900 -0.962 0.000 1.391 66 G CA -0.535 43.705 45.100 -1.432 0.000 0.990 66 G HN 0.389 nan 8.290 nan 0.000 0.501 67 Q N 0.901 120.499 119.800 -0.337 0.000 2.294 67 Q HA 0.515 4.856 4.340 0.001 0.000 0.257 67 Q C 0.973 176.981 176.000 0.015 0.000 0.955 67 Q CA 0.551 56.260 55.803 -0.156 0.000 0.936 67 Q CB 1.193 29.880 28.738 -0.086 0.000 1.188 67 Q HN 1.474 nan 8.270 nan 0.000 0.420 68 G N 1.902 110.750 108.800 0.081 0.000 2.668 68 G HA2 -0.271 3.689 3.960 0.001 0.000 0.266 68 G HA3 -0.271 3.689 3.960 0.001 0.000 0.266 68 G C -0.446 174.616 174.900 0.270 0.000 1.328 68 G CA -0.252 44.944 45.100 0.160 0.000 0.911 68 G HN 0.718 nan 8.290 nan 0.000 0.567 69 c N 1.306 120.012 118.600 0.177 0.000 2.411 69 c HA 0.724 5.295 4.570 0.001 0.000 0.330 69 c C -0.903 173.254 174.090 0.113 0.000 1.224 69 c CA -0.528 55.887 56.329 0.145 0.000 1.770 69 c CB 1.475 44.011 42.510 0.045 0.000 2.297 69 c HN 0.781 nan 8.230 nan 0.000 0.507 70 P HA 0.215 nan 4.420 nan 0.000 0.333 70 P C -0.246 177.087 177.300 0.054 0.000 1.343 70 P CA -0.130 63.030 63.100 0.100 0.000 0.761 70 P CB 0.317 32.099 31.700 0.136 0.000 1.701 71 S N -2.571 113.157 115.700 0.046 0.000 2.758 71 S HA 0.416 4.886 4.470 0.001 0.000 0.292 71 S C 0.588 175.209 174.600 0.035 0.000 1.131 71 S CA 0.257 58.477 58.200 0.035 0.000 0.997 71 S CB -0.474 62.744 63.200 0.030 0.000 1.111 71 S HN 0.535 nan 8.310 nan 0.000 0.552 72 T N 1.442 116.019 114.554 0.038 0.000 10.909 72 T HA -0.340 4.011 4.350 0.001 0.000 0.342 72 T C -0.053 174.716 174.700 0.114 0.000 1.535 72 T CA 2.520 64.653 62.100 0.055 0.000 1.971 72 T CB -1.578 67.320 68.868 0.049 0.000 2.334 72 T HN 0.958 nan 8.240 nan 0.000 0.558 73 H N -0.128 118.920 119.070 -0.038 0.000 3.029 73 H HA 0.604 5.160 4.556 0.001 0.000 0.358 73 H C -1.593 173.697 175.328 -0.063 0.000 1.129 73 H CA -0.486 55.523 56.048 -0.064 0.000 1.230 73 H CB 1.497 31.221 29.762 -0.065 0.000 1.827 73 H HN 0.371 nan 8.280 nan 0.000 0.530 74 V N 5.868 125.495 119.914 -0.477 0.000 2.495 74 V HA 0.386 4.506 4.120 0.001 0.000 0.298 74 V C -0.325 175.491 176.094 -0.463 0.000 1.031 74 V CA -0.730 61.369 62.300 -0.335 0.000 0.871 74 V CB 1.588 33.265 31.823 -0.242 0.000 0.988 74 V HN 0.570 nan 8.190 nan 0.000 0.432 75 L N 5.561 126.626 121.223 -0.263 0.000 2.322 75 L HA 0.617 4.958 4.340 0.001 0.000 0.281 75 L C -0.837 175.885 176.870 -0.246 0.000 1.014 75 L CA -0.532 54.168 54.840 -0.234 0.000 0.815 75 L CB 1.842 43.837 42.059 -0.106 0.000 1.247 75 L HN 0.415 nan 8.230 nan 0.000 0.421 76 L N 2.942 123.969 121.223 -0.327 0.000 2.313 76 L HA 0.582 4.923 4.340 0.001 0.000 0.283 76 L C 0.012 176.751 176.870 -0.218 0.000 1.013 76 L CA -0.421 54.130 54.840 -0.481 0.000 0.816 76 L CB 1.946 43.444 42.059 -0.934 0.000 1.236 76 L HN 0.613 nan 8.230 nan 0.000 0.419 77 T N -1.348 113.162 114.554 -0.073 0.000 2.876 77 T HA 0.441 4.792 4.350 0.001 0.000 0.289 77 T C -0.989 173.863 174.700 0.252 0.000 1.014 77 T CA -0.692 61.456 62.100 0.080 0.000 0.986 77 T CB 1.767 70.664 68.868 0.049 0.000 1.021 77 T HN 0.671 nan 8.240 nan 0.000 0.458 78 H N 1.137 120.281 119.070 0.123 0.000 2.589 78 H HA 0.625 5.182 4.556 0.002 0.000 0.351 78 H C -1.251 174.094 175.328 0.030 0.000 1.074 78 H CA -0.654 55.459 56.048 0.109 0.000 1.203 78 H CB 1.982 31.821 29.762 0.129 0.000 1.558 78 H HN 0.981 nan 8.280 nan 0.000 0.522 79 T N 5.255 119.787 114.554 -0.037 0.000 3.097 79 T HA 0.339 4.690 4.350 0.001 0.000 0.332 79 T C -1.244 173.319 174.700 -0.229 0.000 1.269 79 T CA -0.729 61.270 62.100 -0.168 0.000 1.076 79 T CB 0.985 69.821 68.868 -0.054 0.000 1.209 79 T HN 0.473 nan 8.240 nan 0.000 0.474 80 I N 3.822 124.226 120.570 -0.276 0.000 2.321 80 I HA 0.452 4.623 4.170 0.001 0.000 0.291 80 I C 0.347 176.338 176.117 -0.211 0.000 0.998 80 I CA -0.630 60.500 61.300 -0.283 0.000 1.227 80 I CB 1.824 39.647 38.000 -0.294 0.000 1.368 80 I HN 0.597 nan 8.210 nan 0.000 0.466 81 S N 5.915 121.514 115.700 -0.170 0.000 2.621 81 S HA 0.621 5.092 4.470 0.001 0.000 0.302 81 S C -0.392 174.132 174.600 -0.128 0.000 1.093 81 S CA -0.759 57.363 58.200 -0.131 0.000 1.017 81 S CB 2.107 65.257 63.200 -0.083 0.000 1.077 81 S HN 0.598 nan 8.310 nan 0.000 0.517 82 R N 1.215 121.644 120.500 -0.118 0.000 2.534 82 R HA 0.641 4.982 4.340 0.001 0.000 0.301 82 R C -1.396 174.872 176.300 -0.053 0.000 0.961 82 R CA -0.706 55.334 56.100 -0.100 0.000 0.871 82 R CB 0.741 30.966 30.300 -0.126 0.000 1.170 82 R HN 0.611 nan 8.270 nan 0.000 0.446 83 I N 2.872 123.414 120.570 -0.046 0.000 2.464 83 I HA 0.527 4.698 4.170 0.001 0.000 0.277 83 I C -0.674 175.428 176.117 -0.024 0.000 1.040 83 I CA -0.458 60.817 61.300 -0.041 0.000 1.153 83 I CB 1.437 39.406 38.000 -0.052 0.000 1.274 83 I HN 0.734 nan 8.210 nan 0.000 0.469 84 A N 5.155 127.982 122.820 0.011 0.000 2.386 84 A HA 0.448 4.769 4.320 0.001 0.000 0.248 84 A C 1.172 178.773 177.584 0.028 0.000 1.082 84 A CA -0.125 51.931 52.037 0.032 0.000 0.789 84 A CB 0.570 19.621 19.000 0.086 0.000 1.025 84 A HN 0.778 nan 8.150 nan 0.000 0.490 85 V N 1.687 121.614 119.914 0.022 0.000 2.490 85 V HA -0.142 3.979 4.120 0.001 0.000 0.250 85 V C 2.035 178.153 176.094 0.041 0.000 1.061 85 V CA 2.480 64.792 62.300 0.019 0.000 1.064 85 V CB -0.453 31.379 31.823 0.015 0.000 0.670 85 V HN 0.835 nan 8.190 nan 0.000 0.461 86 S N -1.875 113.866 115.700 0.069 0.000 2.605 86 S HA 0.205 4.676 4.470 0.001 0.000 0.217 86 S C 0.102 174.817 174.600 0.191 0.000 0.958 86 S CA -0.086 58.172 58.200 0.095 0.000 0.919 86 S CB -0.188 63.057 63.200 0.075 0.000 0.780 86 S HN 0.699 nan 8.310 nan 0.000 0.507 87 Y N 1.304 121.603 120.300 -0.003 0.000 2.681 87 Y HA 0.216 4.767 4.550 0.001 0.000 0.280 87 Y C -0.603 175.292 175.900 -0.007 0.000 1.079 87 Y CA -0.745 57.353 58.100 -0.003 0.000 1.292 87 Y CB 0.063 38.522 38.460 -0.001 0.000 1.126 87 Y HN -0.123 nan 8.280 nan 0.000 0.553 88 Q N 2.569 122.253 119.800 -0.193 0.000 2.636 88 Q HA 0.153 4.493 4.340 0.001 0.000 0.214 88 Q C -0.801 175.014 176.000 -0.308 0.000 1.297 88 Q CA 0.994 56.679 55.803 -0.198 0.000 0.871 88 Q CB -0.132 28.529 28.738 -0.127 0.000 1.690 88 Q HN 0.474 nan 8.270 nan 0.000 0.527 89 T N 0.561 114.914 114.554 -0.335 0.000 3.097 89 T HA 0.243 4.594 4.350 0.001 0.000 0.332 89 T C -0.629 173.988 174.700 -0.139 0.000 1.269 89 T CA -1.015 60.911 62.100 -0.290 0.000 1.076 89 T CB 1.287 69.868 68.868 -0.478 0.000 1.209 89 T HN 0.168 nan 8.240 nan 0.000 0.474 90 K N 2.330 122.677 120.400 -0.087 0.000 2.436 90 K HA 0.371 4.692 4.320 0.001 0.000 0.282 90 K C 0.038 176.627 176.600 -0.019 0.000 1.044 90 K CA -0.188 56.070 56.287 -0.049 0.000 1.028 90 K CB 0.259 32.734 32.500 -0.042 0.000 0.919 90 K HN 0.483 nan 8.250 nan 0.000 0.474 91 V N 0.967 120.877 119.914 -0.006 0.000 2.531 91 V HA 0.344 4.465 4.120 0.001 0.000 0.301 91 V C -0.539 175.540 176.094 -0.026 0.000 1.034 91 V CA -1.370 60.941 62.300 0.019 0.000 0.865 91 V CB 1.646 33.514 31.823 0.075 0.000 0.995 91 V HN 0.533 nan 8.190 nan 0.000 0.424 92 N N 3.747 122.433 118.700 -0.023 0.000 2.497 92 N HA 0.400 5.141 4.740 0.001 0.000 0.268 92 N C 0.634 176.105 175.510 -0.066 0.000 1.171 92 N CA -0.161 52.858 53.050 -0.052 0.000 0.948 92 N CB 1.734 40.205 38.487 -0.028 0.000 1.069 92 N HN 0.799 nan 8.380 nan 0.000 0.460 93 L N 1.128 122.258 121.223 -0.155 0.000 2.362 93 L HA 0.305 4.646 4.340 0.001 0.000 0.204 93 L C 0.220 177.072 176.870 -0.031 0.000 1.060 93 L CA 0.658 55.361 54.840 -0.228 0.000 0.827 93 L CB 0.108 41.681 42.059 -0.811 0.000 1.027 93 L HN 0.274 nan 8.230 nan 0.000 0.474 94 L N -0.985 120.189 121.223 -0.083 0.000 2.431 94 L HA 0.564 4.904 4.340 0.001 0.000 0.266 94 L C -0.722 176.101 176.870 -0.079 0.000 0.978 94 L CA -0.250 54.580 54.840 -0.017 0.000 0.822 94 L CB 2.194 44.244 42.059 -0.016 0.000 1.310 94 L HN -0.156 nan 8.230 nan 0.000 0.409 95 S N 1.444 117.122 115.700 -0.036 0.000 2.543 95 S HA 0.922 5.392 4.470 0.001 0.000 0.274 95 S C -1.721 172.885 174.600 0.010 0.000 1.149 95 S CA -0.052 58.126 58.200 -0.036 0.000 0.866 95 S CB 1.925 65.115 63.200 -0.016 0.000 1.111 95 S HN 0.911 nan 8.310 nan 0.000 0.457 96 A N 3.279 126.120 122.820 0.035 0.000 2.587 96 A HA 0.905 5.226 4.320 0.001 0.000 0.293 96 A C -1.554 176.076 177.584 0.077 0.000 1.087 96 A CA -0.665 51.412 52.037 0.068 0.000 0.692 96 A CB 1.167 20.226 19.000 0.099 0.000 1.291 96 A HN 0.800 nan 8.150 nan 0.000 0.407 97 I N 0.170 120.774 120.570 0.056 0.000 2.730 97 I HA 0.585 4.755 4.170 0.001 0.000 0.298 97 I C -0.421 175.701 176.117 0.008 0.000 1.089 97 I CA -0.624 60.691 61.300 0.024 0.000 1.041 97 I CB 2.560 40.565 38.000 0.009 0.000 1.235 97 I HN 0.672 nan 8.210 nan 0.000 0.423 98 K N 2.611 122.983 120.400 -0.048 0.000 2.525 98 K HA 0.457 4.778 4.320 0.001 0.000 0.254 98 K C -1.034 175.457 176.600 -0.182 0.000 0.934 98 K CA -0.498 55.743 56.287 -0.076 0.000 0.802 98 K CB 1.949 34.427 32.500 -0.036 0.000 1.295 98 K HN 0.689 nan 8.250 nan 0.000 0.433 99 S N 3.824 119.423 115.700 -0.170 0.000 2.488 99 S HA 0.321 4.792 4.470 0.001 0.000 0.310 99 S C -1.448 172.934 174.600 -0.364 0.000 1.093 99 S CA -1.120 56.919 58.200 -0.269 0.000 1.129 99 S CB 0.896 64.072 63.200 -0.040 0.000 0.989 99 S HN 0.512 nan 8.310 nan 0.000 0.479 100 P HA -0.003 nan 4.420 nan 0.000 0.205 100 P C 0.016 176.888 177.300 -0.714 0.000 1.203 100 P CA 0.396 62.984 63.100 -0.852 0.000 0.926 100 P CB -0.224 30.450 31.700 -1.709 0.000 0.767 101 c N 1.825 119.960 118.600 -0.776 0.000 2.520 101 c HA 0.178 4.749 4.570 0.001 0.000 0.369 101 c C 1.343 175.300 174.090 -0.223 0.000 1.244 101 c CA -0.193 55.864 56.329 -0.455 0.000 1.677 101 c CB -1.482 40.804 42.510 -0.373 0.000 2.324 101 c HN 0.328 nan 8.230 nan 0.000 0.557 102 Q N 2.030 121.778 119.800 -0.086 0.000 2.380 102 Q HA 0.063 4.404 4.340 0.001 0.000 0.254 102 Q C 1.323 177.366 176.000 0.071 0.000 0.927 102 Q CA -0.025 55.823 55.803 0.076 0.000 0.950 102 Q CB -0.245 28.497 28.738 0.006 0.000 1.206 102 Q HN 0.636 nan 8.270 nan 0.000 0.414 103 R N 0.553 121.116 120.500 0.105 0.000 3.922 103 R HA -0.260 4.081 4.340 0.001 0.000 0.447 103 R C 0.993 177.302 176.300 0.014 0.000 1.035 103 R CA 1.831 57.969 56.100 0.065 0.000 1.289 103 R CB -1.586 28.738 30.300 0.041 0.000 1.906 103 R HN 0.574 nan 8.270 nan 0.000 0.540 104 E N 0.393 120.590 120.200 -0.005 0.000 2.108 104 E HA -0.229 4.122 4.350 0.001 0.000 0.203 104 E C 0.400 177.003 176.600 0.006 0.000 1.022 104 E CA 1.901 58.298 56.400 -0.005 0.000 0.823 104 E CB -1.314 28.378 29.700 -0.014 0.000 0.744 104 E HN 0.979 nan 8.360 nan 0.000 0.456 105 T N -0.312 114.248 114.554 0.009 0.000 0.578 105 T HA -0.118 4.233 4.350 0.001 0.000 0.769 105 T C -2.555 172.161 174.700 0.027 0.000 0.992 105 T CA 0.027 62.141 62.100 0.022 0.000 4.055 105 T CB -1.499 67.381 68.868 0.021 0.000 2.290 105 T HN -0.007 nan 8.240 nan 0.000 0.395 106 P HA 0.032 nan 4.420 nan 0.000 0.253 106 P C 1.205 178.521 177.300 0.027 0.000 1.159 106 P CA 0.283 63.405 63.100 0.036 0.000 0.779 106 P CB 0.518 32.244 31.700 0.044 0.000 0.745 107 E N 3.629 123.843 120.200 0.023 0.000 2.114 107 E HA -0.235 4.116 4.350 0.001 0.000 0.199 107 E C 1.323 177.934 176.600 0.017 0.000 1.008 107 E CA 2.336 58.746 56.400 0.018 0.000 0.810 107 E CB -0.295 29.414 29.700 0.016 0.000 0.739 107 E HN 0.648 nan 8.360 nan 0.000 0.456 108 G N -1.311 107.501 108.800 0.019 0.000 3.578 108 G HA2 0.102 4.063 3.960 0.001 0.000 0.220 108 G HA3 0.102 4.063 3.960 0.001 0.000 0.220 108 G C -0.128 174.783 174.900 0.017 0.000 0.933 108 G CA 0.176 45.286 45.100 0.017 0.000 0.847 108 G HN 0.577 nan 8.290 nan 0.000 0.612 109 A N 0.456 123.287 122.820 0.019 0.000 2.385 109 A HA 0.818 5.139 4.320 0.001 0.000 0.290 109 A C 0.355 177.953 177.584 0.023 0.000 1.094 109 A CA 0.755 52.804 52.037 0.019 0.000 0.729 109 A CB 1.322 20.331 19.000 0.016 0.000 1.194 109 A HN 0.615 nan 8.150 nan 0.000 0.442 110 E N 0.670 120.885 120.200 0.024 0.000 2.460 110 E HA -0.070 4.281 4.350 0.001 0.000 0.267 110 E C 0.311 176.932 176.600 0.036 0.000 1.267 110 E CA 1.551 57.968 56.400 0.029 0.000 1.227 110 E CB -1.639 28.079 29.700 0.030 0.000 1.943 110 E HN 2.691 nan 8.360 nan 0.000 0.605 111 A N 1.115 123.962 122.820 0.045 0.000 2.598 111 A HA -0.024 4.297 4.320 0.001 0.000 0.261 111 A C -0.188 177.436 177.584 0.067 0.000 1.326 111 A CA 1.317 53.390 52.037 0.060 0.000 0.710 111 A CB -1.289 17.747 19.000 0.059 0.000 1.147 111 A HN 0.242 nan 8.150 nan 0.000 0.337 112 K N 2.050 122.496 120.400 0.077 0.000 2.187 112 K HA 0.574 4.895 4.320 0.001 0.000 0.247 112 K C -1.708 174.949 176.600 0.094 0.000 1.019 112 K CA -0.666 55.670 56.287 0.081 0.000 0.893 112 K CB 0.192 32.748 32.500 0.093 0.000 1.025 112 K HN 0.593 nan 8.250 nan 0.000 0.500 113 P HA 0.226 nan 4.420 nan 0.000 0.279 113 P C -1.064 176.278 177.300 0.071 0.000 1.252 113 P CA -0.548 62.520 63.100 -0.052 0.000 0.811 113 P CB 0.614 32.250 31.700 -0.106 0.000 1.035 114 W N 1.208 122.450 121.300 -0.097 0.000 2.819 114 W HA 0.526 5.186 4.660 0.001 0.000 0.337 114 W C -2.255 174.176 176.519 -0.147 0.000 1.077 114 W CA -1.055 56.276 57.345 -0.022 0.000 1.226 114 W CB 0.426 29.854 29.460 -0.053 0.000 1.419 114 W HN 0.256 nan 8.180 nan 0.000 0.502 115 Y N 1.420 121.913 120.300 0.322 0.000 2.409 115 Y HA 0.421 4.971 4.550 0.001 0.000 0.343 115 Y C -0.464 175.637 175.900 0.336 0.000 0.973 115 Y CA -1.018 57.224 58.100 0.236 0.000 1.064 115 Y CB 2.364 40.890 38.460 0.109 0.000 1.207 115 Y HN 0.399 nan 8.280 nan 0.000 0.452 116 E N 4.876 125.375 120.200 0.497 0.000 2.343 116 E HA 0.383 4.734 4.350 0.001 0.000 0.260 116 E C -3.021 173.797 176.600 0.364 0.000 0.908 116 E CA -2.254 54.379 56.400 0.387 0.000 0.814 116 E CB 1.986 31.893 29.700 0.345 0.000 1.302 116 E HN 0.178 nan 8.360 nan 0.000 0.408 117 P HA 0.521 nan 4.420 nan 0.000 0.285 117 P C -0.620 176.818 177.300 0.230 0.000 1.269 117 P CA -0.599 62.628 63.100 0.212 0.000 0.844 117 P CB 1.608 33.417 31.700 0.182 0.000 1.094 118 I N 1.633 122.334 120.570 0.218 0.000 2.571 118 I HA 0.301 4.471 4.170 0.001 0.000 0.289 118 I C -1.020 175.288 176.117 0.319 0.000 1.115 118 I CA -0.860 60.606 61.300 0.276 0.000 1.045 118 I CB 2.251 40.454 38.000 0.339 0.000 1.238 118 I HN 0.346 nan 8.210 nan 0.000 0.424 119 Y N 6.812 127.225 120.300 0.188 0.000 2.409 119 Y HA 0.742 5.293 4.550 0.001 0.000 0.339 119 Y C -1.498 174.498 175.900 0.160 0.000 1.033 119 Y CA -0.697 57.512 58.100 0.181 0.000 1.094 119 Y CB 1.485 40.043 38.460 0.163 0.000 1.210 119 Y HN 0.410 nan 8.280 nan 0.000 0.456 120 L N 3.877 124.833 121.223 -0.445 0.000 2.431 120 L HA 0.875 5.216 4.340 0.001 0.000 0.266 120 L C -0.618 176.080 176.870 -0.288 0.000 0.978 120 L CA -0.494 54.199 54.840 -0.245 0.000 0.822 120 L CB 2.293 44.163 42.059 -0.315 0.000 1.310 120 L HN 0.782 nan 8.230 nan 0.000 0.409 121 G N 0.856 109.681 108.800 0.041 0.000 2.691 121 G HA2 0.659 4.619 3.960 0.001 0.000 0.298 121 G HA3 0.659 4.619 3.960 0.001 0.000 0.298 121 G C -1.294 173.760 174.900 0.257 0.000 1.471 121 G CA 0.080 45.299 45.100 0.199 0.000 0.912 121 G HN 0.905 nan 8.290 nan 0.000 0.553 122 G N -1.180 107.811 108.800 0.318 0.000 2.523 122 G HA2 0.657 4.618 3.960 0.001 0.000 0.291 122 G HA3 0.657 4.618 3.960 0.001 0.000 0.291 122 G C -1.664 173.328 174.900 0.154 0.000 1.450 122 G CA -0.340 44.878 45.100 0.197 0.000 0.790 122 G HN 1.209 nan 8.290 nan 0.000 0.496 123 V N 0.297 120.096 119.914 -0.193 0.000 2.472 123 V HA 0.792 4.913 4.120 0.001 0.000 0.290 123 V C -0.815 174.974 176.094 -0.508 0.000 1.037 123 V CA -0.288 61.935 62.300 -0.128 0.000 0.908 123 V CB 0.852 32.628 31.823 -0.079 0.000 0.985 123 V HN 0.540 nan 8.190 nan 0.000 0.454 124 F N 1.390 121.408 119.950 0.113 0.000 2.601 124 F HA 0.462 4.990 4.527 0.001 0.000 0.309 124 F C -0.013 175.864 175.800 0.129 0.000 1.089 124 F CA -0.853 57.206 58.000 0.099 0.000 0.940 124 F CB 1.855 40.901 39.000 0.077 0.000 1.273 124 F HN 0.236 nan 8.300 nan 0.000 0.450 125 Q N 2.337 122.299 119.800 0.271 0.000 2.295 125 Q HA 0.461 4.802 4.340 0.001 0.000 0.259 125 Q C -1.333 174.786 176.000 0.199 0.000 0.976 125 Q CA -0.311 55.614 55.803 0.204 0.000 0.923 125 Q CB 1.309 30.125 28.738 0.131 0.000 1.185 125 Q HN 0.475 nan 8.270 nan 0.000 0.410 126 L N 2.579 123.922 121.223 0.200 0.000 2.341 126 L HA 0.440 4.781 4.340 0.001 0.000 0.267 126 L C 0.111 177.028 176.870 0.079 0.000 1.009 126 L CA -0.461 54.428 54.840 0.082 0.000 0.819 126 L CB 1.908 43.905 42.059 -0.103 0.000 1.323 126 L HN 0.541 nan 8.230 nan 0.000 0.425 127 E N 0.884 121.102 120.200 0.029 0.000 2.248 127 E HA 0.276 4.627 4.350 0.001 0.000 0.272 127 E C -0.714 175.894 176.600 0.013 0.000 1.008 127 E CA -0.938 55.483 56.400 0.036 0.000 0.856 127 E CB 1.520 31.237 29.700 0.030 0.000 1.120 127 E HN 0.306 nan 8.360 nan 0.000 0.397 128 K N 0.760 121.178 120.400 0.031 0.000 2.447 128 K HA 0.049 4.370 4.320 0.001 0.000 0.281 128 K C 0.582 177.182 176.600 0.000 0.000 1.031 128 K CA 1.092 57.391 56.287 0.020 0.000 1.019 128 K CB -0.052 32.467 32.500 0.032 0.000 0.918 128 K HN 0.752 nan 8.250 nan 0.000 0.476 129 G N 3.229 112.018 108.800 -0.019 0.000 2.213 129 G HA2 -0.196 3.765 3.960 0.001 0.000 0.226 129 G HA3 -0.196 3.765 3.960 0.001 0.000 0.226 129 G C -0.401 174.478 174.900 -0.036 0.000 0.992 129 G CA -0.018 45.069 45.100 -0.021 0.000 0.632 129 G HN 0.718 nan 8.290 nan 0.000 0.511 130 D N 0.916 121.283 120.400 -0.055 0.000 2.423 130 D HA 0.432 5.072 4.640 0.001 0.000 0.238 130 D C 0.935 177.188 176.300 -0.079 0.000 1.142 130 D CA 0.420 54.380 54.000 -0.066 0.000 0.884 130 D CB 0.445 41.192 40.800 -0.088 0.000 1.199 130 D HN 0.416 nan 8.370 nan 0.000 0.438 131 R N 1.411 121.875 120.500 -0.059 0.000 2.387 131 R HA 0.514 4.854 4.340 0.001 0.000 0.314 131 R C -0.575 175.700 176.300 -0.040 0.000 0.958 131 R CA -0.696 55.377 56.100 -0.045 0.000 0.846 131 R CB 1.199 31.485 30.300 -0.024 0.000 1.147 131 R HN 0.254 nan 8.270 nan 0.000 0.447 132 L N 1.743 122.957 121.223 -0.015 0.000 2.317 132 L HA 0.511 4.852 4.340 0.001 0.000 0.281 132 L C -0.298 176.651 176.870 0.132 0.000 1.024 132 L CA -0.579 54.283 54.840 0.038 0.000 0.810 132 L CB 2.103 44.202 42.059 0.065 0.000 1.240 132 L HN 0.589 nan 8.230 nan 0.000 0.427 133 S N 1.622 117.330 115.700 0.013 0.000 2.513 133 S HA 0.775 5.246 4.470 0.001 0.000 0.299 133 S C -0.447 173.954 174.600 -0.332 0.000 1.087 133 S CA -0.678 57.486 58.200 -0.060 0.000 1.012 133 S CB 2.038 65.222 63.200 -0.027 0.000 1.044 133 S HN 0.661 nan 8.310 nan 0.000 0.485 134 A N 2.804 125.320 122.820 -0.506 0.000 2.431 134 A HA 0.649 4.969 4.320 0.001 0.000 0.318 134 A C -0.365 177.224 177.584 0.007 0.000 1.330 134 A CA -0.653 51.050 52.037 -0.558 0.000 0.804 134 A CB 0.291 18.427 19.000 -1.440 0.000 1.135 134 A HN 0.769 nan 8.150 nan 0.000 0.483 135 E N 1.164 121.385 120.200 0.035 0.000 2.281 135 E HA 0.760 5.110 4.350 0.001 0.000 0.262 135 E C -0.472 176.221 176.600 0.155 0.000 0.933 135 E CA -0.757 55.694 56.400 0.084 0.000 0.809 135 E CB 2.516 32.237 29.700 0.035 0.000 1.242 135 E HN 0.739 nan 8.360 nan 0.000 0.418 136 I N -1.350 119.285 120.570 0.107 0.000 3.042 136 I HA 0.431 4.602 4.170 0.001 0.000 0.310 136 I C 0.337 176.528 176.117 0.124 0.000 1.117 136 I CA -0.996 60.407 61.300 0.173 0.000 1.003 136 I CB 1.857 39.974 38.000 0.196 0.000 1.228 136 I HN 0.446 nan 8.210 nan 0.000 0.443 137 N N 1.720 120.500 118.700 0.133 0.000 2.409 137 N HA 0.026 4.767 4.740 0.001 0.000 0.174 137 N C 0.328 175.879 175.510 0.069 0.000 1.037 137 N CA 0.322 53.413 53.050 0.069 0.000 0.898 137 N CB 0.175 38.683 38.487 0.035 0.000 1.010 137 N HN 0.546 nan 8.380 nan 0.000 0.445 138 R N 1.540 122.121 120.500 0.135 0.000 3.057 138 R HA 0.310 4.651 4.340 0.001 0.000 0.291 138 R C -1.852 174.561 176.300 0.188 0.000 1.394 138 R CA -1.776 54.411 56.100 0.145 0.000 1.630 138 R CB 0.750 31.190 30.300 0.234 0.000 1.268 138 R HN 0.243 nan 8.270 nan 0.000 0.621 139 P HA -0.156 nan 4.420 nan 0.000 0.226 139 P C 0.042 177.285 177.300 -0.096 0.000 1.146 139 P CA 1.033 64.121 63.100 -0.020 0.000 0.773 139 P CB 0.245 31.913 31.700 -0.054 0.000 0.772 140 D N -2.026 118.293 120.400 -0.135 0.000 2.347 140 D HA -0.160 4.481 4.640 0.001 0.000 0.215 140 D C 1.208 177.325 176.300 -0.306 0.000 0.976 140 D CA 0.642 54.487 54.000 -0.259 0.000 0.884 140 D CB -0.991 39.596 40.800 -0.354 0.000 0.915 140 D HN 0.282 nan 8.370 nan 0.000 0.526 141 Y N -0.047 120.230 120.300 -0.038 0.000 2.507 141 Y HA 0.293 4.844 4.550 0.001 0.000 0.254 141 Y C 0.592 176.424 175.900 -0.113 0.000 1.171 141 Y CA -0.839 57.236 58.100 -0.041 0.000 1.238 141 Y CB 0.641 39.195 38.460 0.158 0.000 1.148 141 Y HN -0.051 nan 8.280 nan 0.000 0.525 142 L N 2.445 123.582 121.223 -0.143 0.000 2.500 142 L HA -0.004 4.336 4.340 0.001 0.000 0.272 142 L C -0.556 175.918 176.870 -0.659 0.000 1.149 142 L CA -0.284 54.281 54.840 -0.458 0.000 0.897 142 L CB 0.498 42.191 42.059 -0.610 0.000 1.178 142 L HN 0.158 nan 8.230 nan 0.000 0.473 143 L N 7.318 128.276 121.223 -0.441 0.000 2.288 143 L HA 0.264 4.605 4.340 0.001 0.000 0.283 143 L C -0.129 176.663 176.870 -0.129 0.000 1.072 143 L CA 0.213 54.874 54.840 -0.298 0.000 0.862 143 L CB 0.033 42.013 42.059 -0.132 0.000 1.245 143 L HN 0.423 nan 8.230 nan 0.000 0.432 144 F N 2.507 122.431 119.950 -0.044 0.000 2.908 144 F HA 0.612 5.139 4.527 0.001 0.000 0.328 144 F C 1.060 176.863 175.800 0.005 0.000 1.211 144 F CA -0.374 57.615 58.000 -0.019 0.000 1.291 144 F CB -0.042 38.927 39.000 -0.051 0.000 0.962 144 F HN 0.440 nan 8.300 nan 0.000 0.505 145 A N 0.310 123.327 122.820 0.329 0.000 1.898 145 A HA -0.077 4.244 4.320 0.001 0.000 0.214 145 A C 2.326 179.994 177.584 0.141 0.000 1.183 145 A CA 1.166 53.330 52.037 0.212 0.000 0.622 145 A CB -0.295 18.797 19.000 0.152 0.000 0.824 145 A HN 0.470 nan 8.150 nan 0.000 0.444 146 E N -0.634 119.649 120.200 0.140 0.000 2.004 146 E HA -0.044 4.307 4.350 0.001 0.000 0.194 146 E C 1.422 178.087 176.600 0.108 0.000 0.981 146 E CA 1.668 58.134 56.400 0.111 0.000 0.842 146 E CB 0.058 29.823 29.700 0.109 0.000 0.796 146 E HN 0.398 nan 8.360 nan 0.000 0.477 147 S N -2.922 112.858 115.700 0.134 0.000 7.068 147 S HA 0.078 4.549 4.470 0.001 0.000 0.060 147 S C 0.810 175.523 174.600 0.188 0.000 1.412 147 S CA 0.456 58.736 58.200 0.134 0.000 1.149 147 S CB -0.769 62.490 63.200 0.098 0.000 1.418 147 S HN 0.329 nan 8.310 nan 0.000 0.543 148 G N 1.812 110.723 108.800 0.186 0.000 3.474 148 G HA2 0.312 4.272 3.960 0.001 0.000 0.269 148 G HA3 0.312 4.272 3.960 0.001 0.000 0.269 148 G C 0.552 175.679 174.900 0.379 0.000 1.339 148 G CA -0.048 45.204 45.100 0.253 0.000 1.258 148 G HN 0.583 nan 8.290 nan 0.000 0.560 149 Q N -0.791 119.207 119.800 0.331 0.000 2.391 149 Q HA 0.168 4.509 4.340 0.001 0.000 0.211 149 Q C -0.097 176.045 176.000 0.237 0.000 0.908 149 Q CA 0.460 56.431 55.803 0.281 0.000 0.920 149 Q CB 1.424 30.273 28.738 0.186 0.000 1.056 149 Q HN 0.295 nan 8.270 nan 0.000 0.523 150 V N 1.617 121.715 119.914 0.307 0.000 2.488 150 V HA 0.366 4.487 4.120 0.001 0.000 0.293 150 V C -1.315 175.047 176.094 0.448 0.000 1.027 150 V CA -0.984 61.443 62.300 0.211 0.000 0.862 150 V CB 0.652 32.560 31.823 0.142 0.000 1.008 150 V HN 0.220 nan 8.190 nan 0.000 0.428 151 Y N 3.426 123.944 120.300 0.363 0.000 2.655 151 Y HA 0.906 5.457 4.550 0.001 0.000 0.336 151 Y C -1.620 174.263 175.900 -0.028 0.000 1.154 151 Y CA -2.088 56.126 58.100 0.189 0.000 1.055 151 Y CB 1.816 40.314 38.460 0.063 0.000 1.295 151 Y HN 0.449 nan 8.280 nan 0.000 0.465 152 F N 0.786 120.408 119.950 -0.546 0.000 2.605 152 F HA 0.845 5.373 4.527 0.001 0.000 0.320 152 F C -0.837 174.499 175.800 -0.774 0.000 1.159 152 F CA -0.910 56.587 58.000 -0.839 0.000 0.999 152 F CB 1.840 39.865 39.000 -1.625 0.000 1.258 152 F HN 1.026 nan 8.300 nan 0.000 0.464 153 G N 5.028 113.175 108.800 -1.088 0.000 2.660 153 G HA2 0.714 4.675 3.960 0.001 0.000 0.290 153 G HA3 0.714 4.675 3.960 0.001 0.000 0.290 153 G C -1.977 172.370 174.900 -0.922 0.000 1.432 153 G CA -0.543 43.929 45.100 -1.046 0.000 0.807 153 G HN 1.155 nan 8.290 nan 0.000 0.485 154 I N -2.120 118.219 120.570 -0.386 0.000 2.841 154 I HA 0.859 5.030 4.170 0.001 0.000 0.298 154 I C -2.024 174.171 176.117 0.129 0.000 1.304 154 I CA -1.293 59.971 61.300 -0.060 0.000 1.019 154 I CB 2.463 40.410 38.000 -0.088 0.000 1.282 154 I HN 0.618 nan 8.210 nan 0.000 0.432 155 I N 4.056 124.761 120.570 0.225 0.000 2.569 155 I HA 0.787 4.957 4.170 0.001 0.000 0.290 155 I C -0.494 175.641 176.117 0.030 0.000 1.088 155 I CA -0.422 60.964 61.300 0.143 0.000 1.047 155 I CB 2.008 40.089 38.000 0.134 0.000 1.237 155 I HN 0.845 nan 8.210 nan 0.000 0.421 156 A N 7.947 130.668 122.820 -0.165 0.000 2.347 156 A HA 0.610 4.931 4.320 0.001 0.000 0.287 156 A C -0.327 177.086 177.584 -0.285 0.000 1.199 156 A CA -0.276 51.414 52.037 -0.578 0.000 0.851 156 A CB -0.244 18.375 19.000 -0.634 0.000 1.118 156 A HN 0.775 nan 8.150 nan 0.000 0.525 157 L N 0.000 121.076 121.223 -0.244 0.000 2.949 157 L HA 0.000 4.341 4.340 0.001 0.000 0.249 157 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 157 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502