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 1itv_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDAcNVNIFD AIAEIGNQLY LFKDGKYWRF SEGRGSRPQG PFLIADKWPA DATA SEQUENCE LPRKLDSVFE EPLSKKLFFF SGRQVWVYTG ASVLGPRRLD KLGLGADVAQ DATA SEQUENCE VTGALRSGRG KMLLFSGRRL WRFDVKAQMV DPRSASEVDR MFPGVPLDTH DATA SEQUENCE DVFQFREKAY FCQDRFYWRV SSRSELNQVD QVGYVTYDIL QcPED 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.519 176.300 0.364 0.000 2.045 1 D CA 0.000 54.145 54.000 0.241 0.000 0.868 1 D CB 0.000 40.881 40.800 0.135 0.000 0.688 2 D N 0.385 120.875 120.400 0.149 0.000 2.316 2 D HA 0.520 5.159 4.640 -0.002 0.000 0.245 2 D C 0.750 176.914 176.300 -0.225 0.000 1.171 2 D CA 0.268 54.283 54.000 0.025 0.000 0.856 2 D CB 1.477 42.258 40.800 -0.031 0.000 1.090 2 D HN 0.440 nan 8.370 nan 0.000 0.476 3 A N 3.330 125.775 122.820 -0.625 0.000 1.986 3 A HA -0.206 4.112 4.320 -0.002 0.000 0.220 3 A C 2.266 179.544 177.584 -0.510 0.000 1.171 3 A CA 1.144 52.486 52.037 -1.158 0.000 0.640 3 A CB -0.608 17.523 19.000 -1.447 0.000 0.811 3 A HN 0.763 nan 8.150 nan 0.000 0.451 4 c N -0.784 117.614 118.600 -0.337 0.000 2.472 4 c HA 0.028 4.596 4.570 -0.002 0.000 0.278 4 c C 2.070 176.016 174.090 -0.240 0.000 1.447 4 c CA 1.015 57.192 56.329 -0.254 0.000 1.773 4 c CB -1.658 40.747 42.510 -0.175 0.000 1.793 4 c HN 0.660 nan 8.230 nan 0.000 0.544 5 N N -0.120 118.442 118.700 -0.231 0.000 2.280 5 N HA 0.096 4.834 4.740 -0.002 0.000 0.192 5 N C -0.007 175.359 175.510 -0.240 0.000 1.109 5 N CA 0.171 53.110 53.050 -0.185 0.000 0.855 5 N CB 0.311 38.727 38.487 -0.117 0.000 0.974 5 N HN 0.174 nan 8.380 nan 0.000 0.482 6 V N 1.617 121.303 119.914 -0.380 0.000 2.555 6 V HA 0.099 4.218 4.120 -0.002 0.000 0.286 6 V C 0.966 176.768 176.094 -0.486 0.000 1.044 6 V CA -0.186 61.784 62.300 -0.549 0.000 1.026 6 V CB 1.309 32.461 31.823 -1.118 0.000 0.981 6 V HN 0.290 nan 8.190 nan 0.000 0.480 7 N N 3.609 122.097 118.700 -0.353 0.000 2.333 7 N HA 0.226 4.964 4.740 -0.002 0.000 0.183 7 N C 0.227 175.631 175.510 -0.176 0.000 1.030 7 N CA 0.866 53.791 53.050 -0.208 0.000 0.867 7 N CB 0.587 39.011 38.487 -0.105 0.000 1.027 7 N HN 0.513 nan 8.380 nan 0.000 0.435 8 I N 1.509 121.942 120.570 -0.228 0.000 2.411 8 I HA 0.265 4.433 4.170 -0.002 0.000 0.284 8 I C -0.966 175.038 176.117 -0.188 0.000 1.012 8 I CA -0.630 60.584 61.300 -0.142 0.000 1.119 8 I CB 1.025 38.907 38.000 -0.198 0.000 1.261 8 I HN -0.203 nan 8.210 nan 0.000 0.448 9 F N 4.269 124.258 119.950 0.065 0.000 2.429 9 F HA 0.139 4.664 4.527 -0.002 0.000 0.348 9 F C 1.635 177.519 175.800 0.140 0.000 1.109 9 F CA -0.076 57.995 58.000 0.118 0.000 1.232 9 F CB 0.540 39.618 39.000 0.130 0.000 1.157 9 F HN 0.478 nan 8.300 nan 0.000 0.564 10 D N 1.617 122.218 120.400 0.336 0.000 2.149 10 D HA 0.003 4.642 4.640 -0.002 0.000 0.198 10 D C 0.446 176.917 176.300 0.284 0.000 0.990 10 D CA 1.433 55.585 54.000 0.254 0.000 0.839 10 D CB 0.094 41.041 40.800 0.245 0.000 0.948 10 D HN 0.468 nan 8.370 nan 0.000 0.460 11 A N -0.685 122.353 122.820 0.364 0.000 2.599 11 A HA 0.619 4.938 4.320 -0.002 0.000 0.294 11 A C -1.459 176.290 177.584 0.275 0.000 1.055 11 A CA -0.635 51.564 52.037 0.269 0.000 0.683 11 A CB 1.045 20.123 19.000 0.130 0.000 1.278 11 A HN 0.010 nan 8.150 nan 0.000 0.412 12 I N 0.395 120.974 120.570 0.016 0.000 2.647 12 I HA 0.786 4.955 4.170 -0.002 0.000 0.295 12 I C 0.084 175.939 176.117 -0.437 0.000 1.078 12 I CA -0.581 60.509 61.300 -0.349 0.000 1.048 12 I CB 2.307 39.721 38.000 -0.977 0.000 1.239 12 I HN 1.128 nan 8.210 nan 0.000 0.421 13 A N 3.974 126.596 122.820 -0.330 0.000 2.594 13 A HA 0.470 4.788 4.320 -0.002 0.000 0.296 13 A C -1.346 176.204 177.584 -0.057 0.000 1.061 13 A CA -0.600 51.341 52.037 -0.159 0.000 0.689 13 A CB 1.742 20.720 19.000 -0.036 0.000 1.280 13 A HN 0.738 nan 8.150 nan 0.000 0.406 14 E N 1.497 121.736 120.200 0.065 0.000 2.229 14 E HA 0.564 4.912 4.350 -0.002 0.000 0.283 14 E C -1.215 175.469 176.600 0.140 0.000 1.030 14 E CA -0.247 56.262 56.400 0.182 0.000 0.836 14 E CB 0.492 30.410 29.700 0.363 0.000 1.068 14 E HN 0.481 nan 8.360 nan 0.000 0.401 15 I N 5.628 126.286 120.570 0.147 0.000 2.466 15 I HA 0.333 4.501 4.170 -0.002 0.000 0.279 15 I C 0.710 176.911 176.117 0.140 0.000 1.033 15 I CA -0.359 60.962 61.300 0.036 0.000 1.123 15 I CB 1.126 38.946 38.000 -0.299 0.000 1.237 15 I HN 0.953 nan 8.210 nan 0.000 0.460 16 G N 6.143 115.018 108.800 0.126 0.000 2.527 16 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.268 16 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.268 16 G C 0.113 175.106 174.900 0.155 0.000 1.175 16 G CA 0.222 45.399 45.100 0.129 0.000 0.962 16 G HN 0.657 nan 8.290 nan 0.000 0.560 17 N N 2.002 120.788 118.700 0.144 0.000 2.378 17 N HA 0.390 5.129 4.740 -0.002 0.000 0.243 17 N C 0.292 175.904 175.510 0.170 0.000 1.137 17 N CA 0.460 53.593 53.050 0.138 0.000 0.862 17 N CB 0.824 39.363 38.487 0.087 0.000 1.116 17 N HN 0.584 nan 8.380 nan 0.000 0.499 18 Q N -0.297 119.645 119.800 0.236 0.000 2.511 18 Q HA 0.389 4.728 4.340 -0.002 0.000 0.289 18 Q C -1.611 174.559 176.000 0.284 0.000 1.021 18 Q CA -0.839 55.103 55.803 0.231 0.000 0.785 18 Q CB 2.450 31.293 28.738 0.176 0.000 1.472 18 Q HN 0.062 nan 8.270 nan 0.000 0.411 19 L N 1.805 123.116 121.223 0.147 0.000 2.322 19 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 19 L C -1.679 175.197 176.870 0.010 0.000 1.014 19 L CA -0.362 54.457 54.840 -0.036 0.000 0.815 19 L CB 0.811 42.599 42.059 -0.452 0.000 1.247 19 L HN 0.730 nan 8.230 nan 0.000 0.421 20 Y N 4.831 125.039 120.300 -0.153 0.000 2.352 20 Y HA 0.478 5.027 4.550 -0.002 0.000 0.339 20 Y C -0.102 175.643 175.900 -0.259 0.000 0.992 20 Y CA -1.002 57.007 58.100 -0.152 0.000 1.100 20 Y CB 1.956 40.364 38.460 -0.085 0.000 1.192 20 Y HN 0.310 nan 8.280 nan 0.000 0.458 21 L N 4.792 125.915 121.223 -0.166 0.000 2.341 21 L HA 0.492 4.830 4.340 -0.002 0.000 0.278 21 L C -1.060 175.878 176.870 0.114 0.000 1.005 21 L CA -0.899 53.862 54.840 -0.131 0.000 0.818 21 L CB 1.089 42.850 42.059 -0.496 0.000 1.259 21 L HN 0.544 nan 8.230 nan 0.000 0.418 22 F N 2.246 122.463 119.950 0.444 0.000 2.508 22 F HA 0.682 5.208 4.527 -0.002 0.000 0.325 22 F C 0.144 176.273 175.800 0.548 0.000 1.090 22 F CA -0.808 57.478 58.000 0.477 0.000 0.945 22 F CB 2.143 41.318 39.000 0.292 0.000 1.156 22 F HN 0.322 nan 8.300 nan 0.000 0.463 23 K N 2.053 122.826 120.400 0.621 0.000 2.587 23 K HA 0.268 4.587 4.320 -0.002 0.000 0.256 23 K C -1.485 175.278 176.600 0.271 0.000 0.974 23 K CA -0.463 56.094 56.287 0.450 0.000 0.855 23 K CB 0.718 33.539 32.500 0.534 0.000 1.292 23 K HN 0.533 nan 8.250 nan 0.000 0.444 24 D N 4.081 124.594 120.400 0.189 0.000 2.810 24 D HA -0.197 4.442 4.640 -0.002 0.000 0.224 24 D C 0.683 177.039 176.300 0.093 0.000 1.222 24 D CA 2.226 56.296 54.000 0.118 0.000 0.698 24 D CB -1.002 39.852 40.800 0.091 0.000 0.961 24 D HN 1.134 nan 8.370 nan 0.000 0.403 25 G N -0.293 108.573 108.800 0.109 0.000 2.168 25 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.263 25 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.263 25 G C 0.295 175.238 174.900 0.071 0.000 0.977 25 G CA 0.961 46.112 45.100 0.085 0.000 0.659 25 G HN 0.556 nan 8.290 nan 0.000 0.533 26 K N -0.949 119.474 120.400 0.039 0.000 2.444 26 K HA 0.713 5.032 4.320 -0.002 0.000 0.252 26 K C -0.675 175.792 176.600 -0.223 0.000 0.993 26 K CA -0.919 55.251 56.287 -0.195 0.000 0.847 26 K CB 2.357 34.582 32.500 -0.457 0.000 1.340 26 K HN 0.513 nan 8.250 nan 0.000 0.446 27 Y N -2.124 117.805 120.300 -0.618 0.000 2.597 27 Y HA 0.659 5.207 4.550 -0.002 0.000 0.340 27 Y C -1.731 173.831 175.900 -0.564 0.000 1.097 27 Y CA -1.135 56.645 58.100 -0.533 0.000 1.037 27 Y CB 1.436 39.645 38.460 -0.418 0.000 1.305 27 Y HN 0.530 nan 8.280 nan 0.000 0.463 28 W N 1.615 122.926 121.300 0.018 0.000 3.031 28 W HA 0.690 5.348 4.660 -0.002 0.000 0.337 28 W C -0.866 175.577 176.519 -0.126 0.000 1.187 28 W CA -1.100 56.237 57.345 -0.012 0.000 1.166 28 W CB 2.740 32.184 29.460 -0.027 0.000 1.437 28 W HN 0.556 nan 8.180 nan 0.000 0.551 29 R N 0.879 121.442 120.500 0.106 0.000 2.803 29 R HA 0.717 5.055 4.340 -0.002 0.000 0.276 29 R C -1.707 174.626 176.300 0.055 0.000 0.978 29 R CA -0.892 55.097 56.100 -0.184 0.000 0.939 29 R CB 2.924 32.999 30.300 -0.375 0.000 1.179 29 R HN 0.375 nan 8.270 nan 0.000 0.472 30 F N -0.015 119.845 119.950 -0.149 0.000 2.596 30 F HA 0.427 4.952 4.527 -0.002 0.000 0.311 30 F C -1.344 174.442 175.800 -0.024 0.000 1.116 30 F CA -0.291 57.659 58.000 -0.083 0.000 0.957 30 F CB 2.336 41.258 39.000 -0.130 0.000 1.250 30 F HN 0.352 nan 8.300 nan 0.000 0.444 31 S N 4.122 119.313 115.700 -0.848 0.000 2.502 31 S HA 0.358 4.826 4.470 -0.002 0.000 0.304 31 S C -1.055 173.106 174.600 -0.731 0.000 1.097 31 S CA -0.869 57.031 58.200 -0.501 0.000 1.045 31 S CB 1.675 64.714 63.200 -0.269 0.000 1.019 31 S HN 0.527 nan 8.310 nan 0.000 0.481 32 E N 1.321 121.396 120.200 -0.208 0.000 2.442 32 E HA 0.439 4.788 4.350 -0.002 0.000 0.262 32 E C 0.508 177.059 176.600 -0.081 0.000 1.004 32 E CA 0.550 56.937 56.400 -0.021 0.000 0.928 32 E CB 0.767 30.541 29.700 0.124 0.000 0.937 32 E HN 0.937 nan 8.360 nan 0.000 0.446 33 G N 1.883 110.678 108.800 -0.009 0.000 2.352 33 G HA2 0.021 3.979 3.960 -0.002 0.000 0.305 33 G HA3 0.021 3.979 3.960 -0.002 0.000 0.305 33 G C -1.031 173.885 174.900 0.027 0.000 1.537 33 G CA -1.063 44.032 45.100 -0.008 0.000 0.959 33 G HN 0.229 nan 8.290 nan 0.000 0.668 34 R N 0.076 120.593 120.500 0.029 0.000 2.537 34 R HA 0.474 4.813 4.340 -0.002 0.000 0.280 34 R C 1.640 177.960 176.300 0.033 0.000 1.058 34 R CA 0.735 56.860 56.100 0.041 0.000 1.057 34 R CB 0.455 30.774 30.300 0.031 0.000 0.973 34 R HN 2.248 nan 8.270 nan 0.000 0.438 35 G N 1.660 110.491 108.800 0.050 0.000 2.189 35 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.267 35 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.267 35 G C 0.183 175.113 174.900 0.050 0.000 0.975 35 G CA 0.689 45.816 45.100 0.045 0.000 0.644 35 G HN 0.551 nan 8.290 nan 0.000 0.537 36 S N 0.273 116.000 115.700 0.045 0.000 2.549 36 S HA 0.618 5.087 4.470 -0.002 0.000 0.286 36 S C 0.625 175.346 174.600 0.202 0.000 1.314 36 S CA 0.216 58.415 58.200 -0.002 0.000 1.062 36 S CB 1.142 64.205 63.200 -0.228 0.000 0.865 36 S HN 0.576 nan 8.310 nan 0.000 0.498 37 R N 2.178 122.786 120.500 0.180 0.000 2.888 37 R HA 0.571 4.910 4.340 -0.002 0.000 0.264 37 R C -2.747 173.757 176.300 0.340 0.000 1.045 37 R CA -1.956 54.319 56.100 0.291 0.000 0.962 37 R CB 0.649 31.027 30.300 0.131 0.000 1.210 37 R HN 0.310 nan 8.270 nan 0.000 0.479 38 P HA 0.089 nan 4.420 nan 0.000 0.271 38 P C -1.191 176.220 177.300 0.184 0.000 1.216 38 P CA -0.123 63.127 63.100 0.249 0.000 0.771 38 P CB 0.701 32.417 31.700 0.027 0.000 0.864 39 Q N 1.255 121.181 119.800 0.210 0.000 2.271 39 Q HA 0.634 4.973 4.340 -0.002 0.000 0.258 39 Q C 0.569 176.694 176.000 0.209 0.000 0.936 39 Q CA -0.344 55.567 55.803 0.180 0.000 0.909 39 Q CB 1.661 30.516 28.738 0.195 0.000 1.253 39 Q HN 0.827 nan 8.270 nan 0.000 0.440 40 G N 2.478 111.203 108.800 -0.124 0.000 2.278 40 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.265 40 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.265 40 G C -2.887 171.814 174.900 -0.332 0.000 1.329 40 G CA -1.000 43.729 45.100 -0.619 0.000 1.017 40 G HN 0.526 nan 8.290 nan 0.000 0.472 41 P HA 0.664 nan 4.420 nan 0.000 0.277 41 P C -1.198 175.496 177.300 -1.010 0.000 1.240 41 P CA -0.049 62.541 63.100 -0.849 0.000 0.798 41 P CB 0.832 32.194 31.700 -0.564 0.000 0.979 42 F N -0.202 119.176 119.950 -0.954 0.000 2.575 42 F HA 0.376 4.902 4.527 -0.002 0.000 0.330 42 F C 0.298 175.691 175.800 -0.678 0.000 1.056 42 F CA -1.169 56.305 58.000 -0.876 0.000 0.964 42 F CB 1.133 39.228 39.000 -1.507 0.000 1.258 42 F HN -0.020 nan 8.300 nan 0.000 0.484 43 L N 2.827 123.976 121.223 -0.123 0.000 2.272 43 L HA 0.341 4.680 4.340 -0.002 0.000 0.289 43 L C 1.079 178.097 176.870 0.245 0.000 1.032 43 L CA -0.089 54.757 54.840 0.011 0.000 0.810 43 L CB 1.093 43.146 42.059 -0.010 0.000 1.205 43 L HN 0.755 nan 8.230 nan 0.000 0.422 44 I N 2.858 123.639 120.570 0.351 0.000 2.151 44 I HA -0.334 3.834 4.170 -0.002 0.000 0.243 44 I C 2.446 178.672 176.117 0.182 0.000 1.080 44 I CA 1.678 63.228 61.300 0.417 0.000 1.339 44 I CB -0.060 38.149 38.000 0.349 0.000 1.039 44 I HN 0.821 nan 8.210 nan 0.000 0.409 45 A N 0.304 123.177 122.820 0.088 0.000 1.978 45 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 45 A C 1.868 179.443 177.584 -0.015 0.000 1.170 45 A CA 2.189 54.235 52.037 0.016 0.000 0.636 45 A CB -0.617 18.385 19.000 0.004 0.000 0.810 45 A HN 0.373 nan 8.150 nan 0.000 0.448 46 D N -0.956 119.442 120.400 -0.004 0.000 2.178 46 D HA -0.104 4.535 4.640 -0.002 0.000 0.201 46 D C 1.907 178.122 176.300 -0.140 0.000 0.980 46 D CA 1.565 55.539 54.000 -0.043 0.000 0.842 46 D CB -0.022 40.774 40.800 -0.007 0.000 0.948 46 D HN 0.645 nan 8.370 nan 0.000 0.472 47 K N -1.334 118.915 120.400 -0.251 0.000 2.287 47 K HA 0.024 4.343 4.320 -0.002 0.000 0.199 47 K C -0.040 176.109 176.600 -0.752 0.000 1.061 47 K CA 0.152 56.057 56.287 -0.636 0.000 0.976 47 K CB 0.661 32.475 32.500 -1.143 0.000 0.898 47 K HN -0.002 nan 8.250 nan 0.000 0.492 48 W N 2.779 123.891 121.300 -0.313 0.000 1.950 48 W HA 0.275 4.934 4.660 -0.002 0.000 0.289 48 W C -2.262 174.094 176.519 -0.272 0.000 0.883 48 W CA -1.980 55.071 57.345 -0.490 0.000 2.031 48 W CB 0.987 29.918 29.460 -0.882 0.000 2.266 48 W HN 0.052 nan 8.180 nan 0.000 0.400 49 P HA -0.178 nan 4.420 nan 0.000 0.223 49 P C 1.308 178.596 177.300 -0.020 0.000 1.144 49 P CA 1.732 64.832 63.100 -0.001 0.000 0.783 49 P CB 0.221 31.925 31.700 0.006 0.000 0.771 50 A N -0.787 122.036 122.820 0.005 0.000 2.169 50 A HA 0.127 4.445 4.320 -0.002 0.000 0.212 50 A C 1.370 178.721 177.584 -0.388 0.000 1.153 50 A CA 0.034 52.024 52.037 -0.079 0.000 0.756 50 A CB -0.716 18.287 19.000 0.005 0.000 0.813 50 A HN 0.148 nan 8.150 nan 0.000 0.471 51 L N 1.481 122.388 121.223 -0.526 0.000 2.417 51 L HA 0.261 4.599 4.340 -0.002 0.000 0.268 51 L C -1.648 174.911 176.870 -0.519 0.000 1.158 51 L CA -1.834 52.481 54.840 -0.876 0.000 0.819 51 L CB 0.382 41.935 42.059 -0.843 0.000 1.112 51 L HN 0.193 nan 8.230 nan 0.000 0.458 52 P HA 0.176 nan 4.420 nan 0.000 0.279 52 P C -0.295 176.927 177.300 -0.130 0.000 1.282 52 P CA -0.586 62.392 63.100 -0.203 0.000 0.788 52 P CB 0.638 32.284 31.700 -0.089 0.000 1.139 53 R N 0.510 120.985 120.500 -0.040 0.000 2.070 53 R HA -0.031 4.308 4.340 -0.002 0.000 0.233 53 R C 0.526 176.844 176.300 0.030 0.000 1.137 53 R CA 1.473 57.574 56.100 0.001 0.000 0.945 53 R CB -1.242 29.070 30.300 0.021 0.000 0.845 53 R HN 0.402 nan 8.270 nan 0.000 0.430 54 K N 1.051 121.473 120.400 0.037 0.000 2.307 54 K HA 0.376 4.695 4.320 -0.002 0.000 0.263 54 K C -0.738 175.902 176.600 0.066 0.000 0.973 54 K CA -0.437 55.892 56.287 0.070 0.000 0.846 54 K CB 1.987 34.534 32.500 0.078 0.000 1.100 54 K HN -0.040 nan 8.250 nan 0.000 0.438 55 L N 1.799 123.063 121.223 0.068 0.000 2.416 55 L HA 0.211 4.550 4.340 -0.002 0.000 0.262 55 L C 0.660 177.603 176.870 0.122 0.000 1.093 55 L CA -0.340 54.538 54.840 0.063 0.000 0.801 55 L CB 0.748 42.780 42.059 -0.046 0.000 1.191 55 L HN 0.651 nan 8.230 nan 0.000 0.459 56 D N -0.937 119.561 120.400 0.163 0.000 2.431 56 D HA 0.101 4.739 4.640 -0.002 0.000 0.227 56 D C 0.054 176.453 176.300 0.165 0.000 1.030 56 D CA 0.648 54.752 54.000 0.172 0.000 0.897 56 D CB 0.797 41.710 40.800 0.188 0.000 1.058 56 D HN 0.544 nan 8.370 nan 0.000 0.500 57 S N -1.039 114.770 115.700 0.182 0.000 2.622 57 S HA 0.490 4.958 4.470 -0.002 0.000 0.275 57 S C -1.483 173.219 174.600 0.171 0.000 1.112 57 S CA -0.912 57.380 58.200 0.154 0.000 0.837 57 S CB 1.789 65.065 63.200 0.127 0.000 1.082 57 S HN 0.022 nan 8.310 nan 0.000 0.456 58 V N 2.015 121.956 119.914 0.045 0.000 3.012 58 V HA 0.969 5.088 4.120 -0.002 0.000 0.307 58 V C -2.023 174.073 176.094 0.004 0.000 1.166 58 V CA -0.676 61.508 62.300 -0.195 0.000 0.974 58 V CB 1.818 33.202 31.823 -0.732 0.000 1.040 58 V HN 1.916 nan 8.190 nan 0.000 0.428 59 F N 2.263 122.125 119.950 -0.148 0.000 2.654 59 F HA 0.774 5.300 4.527 -0.002 0.000 0.308 59 F C -1.167 174.609 175.800 -0.040 0.000 1.108 59 F CA -0.738 57.225 58.000 -0.061 0.000 0.957 59 F CB 1.646 40.648 39.000 0.004 0.000 1.309 59 F HN 0.708 nan 8.300 nan 0.000 0.446 60 E N 1.991 122.355 120.200 0.272 0.000 2.166 60 E HA 0.232 4.581 4.350 -0.002 0.000 0.275 60 E C -1.087 175.734 176.600 0.368 0.000 0.941 60 E CA -0.619 55.891 56.400 0.183 0.000 0.784 60 E CB 1.382 31.137 29.700 0.090 0.000 1.115 60 E HN 0.818 nan 8.360 nan 0.000 0.399 61 E N 4.780 125.186 120.200 0.343 0.000 2.351 61 E HA 0.017 4.366 4.350 -0.002 0.000 0.266 61 E C -1.793 174.939 176.600 0.220 0.000 1.031 61 E CA -1.659 54.947 56.400 0.344 0.000 0.911 61 E CB 0.999 30.911 29.700 0.352 0.000 0.986 61 E HN 0.421 nan 8.360 nan 0.000 0.446 62 P HA -0.227 nan 4.420 nan 0.000 0.217 62 P C 0.552 177.920 177.300 0.113 0.000 1.148 62 P CA 1.384 64.565 63.100 0.134 0.000 0.834 62 P CB 0.236 32.003 31.700 0.111 0.000 0.783 63 L N -1.672 119.622 121.223 0.117 0.000 2.296 63 L HA 0.044 4.383 4.340 -0.002 0.000 0.193 63 L C 2.499 179.428 176.870 0.097 0.000 1.123 63 L CA 1.307 56.205 54.840 0.096 0.000 0.805 63 L CB -1.581 40.530 42.059 0.086 0.000 1.004 63 L HN -0.060 nan 8.230 nan 0.000 0.478 64 S N -0.902 114.866 115.700 0.113 0.000 2.442 64 S HA -0.149 4.319 4.470 -0.002 0.000 0.236 64 S C 1.043 175.705 174.600 0.104 0.000 1.007 64 S CA 0.660 58.923 58.200 0.105 0.000 0.965 64 S CB -0.130 63.143 63.200 0.121 0.000 0.773 64 S HN 0.358 nan 8.310 nan 0.000 0.504 65 K N -0.216 120.256 120.400 0.121 0.000 3.446 65 K HA -0.117 4.202 4.320 -0.002 0.000 0.312 65 K C -0.534 176.125 176.600 0.100 0.000 1.329 65 K CA 0.973 57.324 56.287 0.107 0.000 0.935 65 K CB -2.144 30.406 32.500 0.084 0.000 1.281 65 K HN 0.642 nan 8.250 nan 0.000 0.457 66 K N 0.772 121.245 120.400 0.122 0.000 2.382 66 K HA 0.244 4.563 4.320 -0.002 0.000 0.275 66 K C 0.612 177.240 176.600 0.046 0.000 1.009 66 K CA 0.035 56.365 56.287 0.072 0.000 0.970 66 K CB 0.454 32.995 32.500 0.068 0.000 0.934 66 K HN 0.061 nan 8.250 nan 0.000 0.479 67 L N 4.091 125.272 121.223 -0.070 0.000 2.287 67 L HA 0.377 4.715 4.340 -0.002 0.000 0.287 67 L C -0.754 175.866 176.870 -0.417 0.000 1.022 67 L CA -0.605 54.102 54.840 -0.223 0.000 0.814 67 L CB 0.545 42.475 42.059 -0.215 0.000 1.217 67 L HN 0.465 nan 8.230 nan 0.000 0.420 68 F N 3.077 122.543 119.950 -0.806 0.000 2.415 68 F HA 0.445 4.971 4.527 -0.002 0.000 0.348 68 F C -0.178 175.092 175.800 -0.883 0.000 1.119 68 F CA -0.366 57.122 58.000 -0.854 0.000 1.069 68 F CB 1.077 39.319 39.000 -1.263 0.000 1.124 68 F HN 0.203 nan 8.300 nan 0.000 0.472 69 F N 3.406 123.099 119.950 -0.428 0.000 2.482 69 F HA 0.545 5.070 4.527 -0.002 0.000 0.331 69 F C -0.741 174.904 175.800 -0.258 0.000 1.115 69 F CA -0.924 56.895 58.000 -0.302 0.000 0.955 69 F CB 1.290 40.106 39.000 -0.307 0.000 1.136 69 F HN 0.191 nan 8.300 nan 0.000 0.452 70 F N 1.419 121.516 119.950 0.245 0.000 2.495 70 F HA 0.604 5.130 4.527 -0.002 0.000 0.327 70 F C 0.033 175.995 175.800 0.270 0.000 1.103 70 F CA -0.807 57.346 58.000 0.256 0.000 0.949 70 F CB 2.248 41.338 39.000 0.150 0.000 1.142 70 F HN 0.273 nan 8.300 nan 0.000 0.457 71 S N 2.117 118.125 115.700 0.514 0.000 2.706 71 S HA 0.583 5.052 4.470 -0.002 0.000 0.270 71 S C 0.031 174.808 174.600 0.295 0.000 1.163 71 S CA 0.110 58.542 58.200 0.386 0.000 1.042 71 S CB 0.399 63.846 63.200 0.412 0.000 1.079 71 S HN 1.410 nan 8.310 nan 0.000 0.474 72 G N 5.007 113.933 108.800 0.210 0.000 2.583 72 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.292 72 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.292 72 G C 0.128 175.105 174.900 0.129 0.000 1.203 72 G CA 0.340 45.528 45.100 0.146 0.000 0.987 72 G HN 0.787 nan 8.290 nan 0.000 0.554 73 R N 1.112 121.658 120.500 0.077 0.000 2.568 73 R HA 0.244 4.583 4.340 -0.002 0.000 0.288 73 R C 0.477 176.761 176.300 -0.027 0.000 1.077 73 R CA 0.135 56.257 56.100 0.036 0.000 1.102 73 R CB 0.214 30.521 30.300 0.011 0.000 1.278 73 R HN 0.523 nan 8.270 nan 0.000 0.560 74 Q N 0.285 120.056 119.800 -0.048 0.000 2.365 74 Q HA 0.476 4.815 4.340 -0.002 0.000 0.269 74 Q C -1.443 174.341 176.000 -0.361 0.000 1.061 74 Q CA -0.670 54.933 55.803 -0.333 0.000 0.816 74 Q CB 3.435 31.843 28.738 -0.550 0.000 1.325 74 Q HN -0.056 nan 8.270 nan 0.000 0.446 75 V N 2.532 122.098 119.914 -0.580 0.000 2.638 75 V HA 0.592 4.711 4.120 -0.002 0.000 0.306 75 V C -1.729 173.992 176.094 -0.623 0.000 1.052 75 V CA -0.412 61.594 62.300 -0.490 0.000 0.885 75 V CB 1.351 32.957 31.823 -0.363 0.000 0.999 75 V HN 0.732 nan 8.190 nan 0.000 0.424 76 W N 4.887 125.993 121.300 -0.324 0.000 2.666 76 W HA 0.709 5.368 4.660 -0.002 0.000 0.334 76 W C -1.161 175.126 176.519 -0.387 0.000 1.051 76 W CA -0.723 56.444 57.345 -0.298 0.000 1.224 76 W CB 2.284 31.618 29.460 -0.210 0.000 1.405 76 W HN 0.385 nan 8.180 nan 0.000 0.513 77 V N 3.659 123.411 119.914 -0.270 0.000 2.380 77 V HA 0.227 4.345 4.120 -0.002 0.000 0.286 77 V C -0.982 174.932 176.094 -0.301 0.000 1.015 77 V CA -0.846 61.160 62.300 -0.490 0.000 0.834 77 V CB 0.834 32.205 31.823 -0.755 0.000 1.009 77 V HN 0.326 nan 8.190 nan 0.000 0.428 78 Y N 2.539 122.752 120.300 -0.145 0.000 2.320 78 Y HA 0.499 5.048 4.550 -0.002 0.000 0.334 78 Y C 1.094 176.975 175.900 -0.032 0.000 1.055 78 Y CA -0.369 57.721 58.100 -0.017 0.000 1.143 78 Y CB 2.013 40.553 38.460 0.134 0.000 1.193 78 Y HN 0.659 nan 8.280 nan 0.000 0.477 79 T N 1.047 115.685 114.554 0.140 0.000 3.331 79 T HA 0.606 4.955 4.350 -0.002 0.000 0.381 79 T C 0.590 175.370 174.700 0.133 0.000 1.656 79 T CA -0.163 61.992 62.100 0.092 0.000 1.453 79 T CB 0.118 69.002 68.868 0.027 0.000 1.066 79 T HN 1.118 nan 8.240 nan 0.000 0.655 80 G N 2.613 111.517 108.800 0.174 0.000 2.552 80 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.267 80 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.267 80 G C 0.995 176.021 174.900 0.209 0.000 1.174 80 G CA 0.075 45.261 45.100 0.142 0.000 0.955 80 G HN 1.490 nan 8.290 nan 0.000 0.546 81 A N -0.283 122.632 122.820 0.157 0.000 2.169 81 A HA 0.665 4.984 4.320 -0.002 0.000 0.210 81 A C 1.569 179.305 177.584 0.254 0.000 1.168 81 A CA 1.895 54.045 52.037 0.188 0.000 0.813 81 A CB -0.156 18.886 19.000 0.071 0.000 0.861 81 A HN 1.990 nan 8.150 nan 0.000 0.481 82 S N 0.419 116.214 115.700 0.159 0.000 2.474 82 S HA 0.413 4.882 4.470 -0.002 0.000 0.276 82 S C -0.354 174.198 174.600 -0.079 0.000 1.227 82 S CA -0.257 57.970 58.200 0.045 0.000 1.050 82 S CB 0.466 63.674 63.200 0.013 0.000 0.939 82 S HN 0.451 nan 8.310 nan 0.000 0.490 83 V N 7.260 127.016 119.914 -0.264 0.000 2.532 83 V HA 0.620 4.738 4.120 -0.002 0.000 0.295 83 V C -0.666 175.239 176.094 -0.314 0.000 1.041 83 V CA -0.941 61.000 62.300 -0.597 0.000 0.926 83 V CB 1.670 32.924 31.823 -0.949 0.000 0.992 83 V HN 0.866 nan 8.190 nan 0.000 0.457 84 L N 6.991 128.028 121.223 -0.310 0.000 2.343 84 L HA 0.869 5.208 4.340 -0.002 0.000 0.278 84 L C -0.041 176.688 176.870 -0.236 0.000 0.996 84 L CA 0.909 55.617 54.840 -0.219 0.000 0.831 84 L CB 0.424 42.361 42.059 -0.203 0.000 1.232 84 L HN 1.054 nan 8.230 nan 0.000 0.413 85 G N 5.782 114.455 108.800 -0.212 0.000 2.331 85 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.402 85 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.402 85 G C -3.185 171.564 174.900 -0.251 0.000 1.275 85 G CA -0.718 44.190 45.100 -0.321 0.000 1.003 85 G HN 0.512 nan 8.290 nan 0.000 0.500 86 P HA 0.492 nan 4.420 nan 0.000 0.275 86 P C -0.513 176.476 177.300 -0.518 0.000 1.228 86 P CA 0.012 62.563 63.100 -0.915 0.000 0.786 86 P CB 1.056 32.123 31.700 -1.055 0.000 0.927 87 R N 1.080 121.268 120.500 -0.520 0.000 2.854 87 R HA 0.466 4.805 4.340 -0.002 0.000 0.271 87 R C 0.306 176.446 176.300 -0.266 0.000 0.994 87 R CA -1.015 54.905 56.100 -0.301 0.000 0.945 87 R CB 2.165 32.330 30.300 -0.225 0.000 1.194 87 R HN 0.460 nan 8.270 nan 0.000 0.476 88 R N 0.909 121.311 120.500 -0.164 0.000 2.582 88 R HA 0.147 4.486 4.340 -0.002 0.000 0.271 88 R C 1.293 177.548 176.300 -0.076 0.000 1.078 88 R CA -0.192 55.839 56.100 -0.115 0.000 1.127 88 R CB 0.480 30.733 30.300 -0.080 0.000 1.038 88 R HN 0.493 nan 8.270 nan 0.000 0.500 89 L N 1.412 122.609 121.223 -0.043 0.000 2.265 89 L HA -0.185 4.154 4.340 -0.002 0.000 0.215 89 L C 1.478 178.329 176.870 -0.030 0.000 1.117 89 L CA 1.076 55.911 54.840 -0.008 0.000 0.782 89 L CB -0.564 41.491 42.059 -0.007 0.000 0.914 89 L HN 0.757 nan 8.230 nan 0.000 0.441 90 D N -0.631 119.742 120.400 -0.045 0.000 2.350 90 D HA -0.169 4.470 4.640 -0.002 0.000 0.216 90 D C 1.638 177.925 176.300 -0.021 0.000 0.968 90 D CA 0.716 54.688 54.000 -0.046 0.000 0.894 90 D CB -0.227 40.546 40.800 -0.046 0.000 0.909 90 D HN 0.096 nan 8.370 nan 0.000 0.520 91 K N -0.336 120.055 120.400 -0.014 0.000 2.486 91 K HA 0.070 4.389 4.320 -0.002 0.000 0.194 91 K C 0.913 177.547 176.600 0.055 0.000 1.033 91 K CA 0.138 56.427 56.287 0.002 0.000 1.004 91 K CB 0.232 32.718 32.500 -0.023 0.000 0.798 91 K HN 0.246 nan 8.250 nan 0.000 0.495 92 L N -0.754 120.517 121.223 0.080 0.000 2.693 92 L HA 0.233 4.571 4.340 -0.002 0.000 0.235 92 L C 1.104 178.064 176.870 0.150 0.000 1.127 92 L CA 0.613 55.566 54.840 0.190 0.000 0.914 92 L CB 0.315 42.499 42.059 0.210 0.000 1.193 92 L HN 0.368 nan 8.230 nan 0.000 0.502 93 G N -0.570 108.255 108.800 0.041 0.000 2.175 93 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 93 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 93 G C 0.364 175.197 174.900 -0.112 0.000 0.982 93 G CA 0.013 45.108 45.100 -0.009 0.000 0.641 93 G HN 0.214 nan 8.290 nan 0.000 0.527 94 L N 1.346 122.472 121.223 -0.161 0.000 2.426 94 L HA 0.540 4.879 4.340 -0.002 0.000 0.271 94 L C 1.655 178.369 176.870 -0.260 0.000 1.169 94 L CA -0.001 54.630 54.840 -0.348 0.000 0.836 94 L CB 0.630 42.481 42.059 -0.346 0.000 1.112 94 L HN 0.236 nan 8.230 nan 0.000 0.465 95 G N 1.061 109.671 108.800 -0.317 0.000 2.664 95 G HA2 0.269 4.228 3.960 -0.002 0.000 0.242 95 G HA3 0.269 4.228 3.960 -0.002 0.000 0.242 95 G C 0.887 175.723 174.900 -0.106 0.000 1.225 95 G CA 0.112 45.117 45.100 -0.159 0.000 0.849 95 G HN 0.888 nan 8.290 nan 0.000 0.581 96 A N 0.163 122.950 122.820 -0.054 0.000 2.067 96 A HA -0.019 4.299 4.320 -0.002 0.000 0.219 96 A C 1.842 179.418 177.584 -0.014 0.000 1.158 96 A CA 1.915 53.933 52.037 -0.032 0.000 0.661 96 A CB -0.209 18.781 19.000 -0.017 0.000 0.801 96 A HN 0.658 nan 8.150 nan 0.000 0.452 97 D N -0.699 119.699 120.400 -0.002 0.000 2.340 97 D HA 0.073 4.712 4.640 -0.002 0.000 0.220 97 D C 0.092 176.417 176.300 0.042 0.000 1.039 97 D CA 0.047 54.064 54.000 0.029 0.000 0.866 97 D CB -0.561 40.271 40.800 0.053 0.000 0.913 97 D HN 0.111 nan 8.370 nan 0.000 0.523 98 V N 1.299 121.214 119.914 0.000 0.000 2.389 98 V HA 0.413 4.532 4.120 -0.002 0.000 0.264 98 V C 1.378 177.484 176.094 0.021 0.000 1.049 98 V CA -0.025 62.280 62.300 0.009 0.000 0.932 98 V CB 0.629 32.364 31.823 -0.145 0.000 1.011 98 V HN 0.277 nan 8.190 nan 0.000 0.475 99 A N 4.748 127.603 122.820 0.057 0.000 2.132 99 A HA 0.194 4.512 4.320 -0.002 0.000 0.213 99 A C 0.780 178.407 177.584 0.070 0.000 1.154 99 A CA 0.702 52.773 52.037 0.057 0.000 0.753 99 A CB 0.071 19.110 19.000 0.065 0.000 0.826 99 A HN 0.919 nan 8.150 nan 0.000 0.469 100 Q N -2.769 117.077 119.800 0.076 0.000 2.756 100 Q HA 0.570 4.909 4.340 -0.002 0.000 0.295 100 Q C -1.989 174.041 176.000 0.051 0.000 0.903 100 Q CA -0.879 54.977 55.803 0.087 0.000 0.768 100 Q CB 1.257 30.058 28.738 0.105 0.000 1.472 100 Q HN -0.029 nan 8.270 nan 0.000 0.416 101 V N 1.711 121.623 119.914 -0.004 0.000 2.409 101 V HA 0.371 4.489 4.120 -0.002 0.000 0.291 101 V C 0.585 176.632 176.094 -0.079 0.000 1.020 101 V CA 0.234 62.427 62.300 -0.178 0.000 0.848 101 V CB 1.437 32.782 31.823 -0.797 0.000 0.990 101 V HN 1.029 nan 8.190 nan 0.000 0.430 102 T N 0.305 114.862 114.554 0.005 0.000 3.105 102 T HA 0.577 4.926 4.350 -0.002 0.000 0.253 102 T C 0.570 175.264 174.700 -0.010 0.000 1.047 102 T CA 0.326 62.451 62.100 0.043 0.000 0.944 102 T CB 0.309 69.225 68.868 0.081 0.000 1.016 102 T HN 1.191 nan 8.240 nan 0.000 0.544 103 G N -0.210 108.568 108.800 -0.036 0.000 2.313 103 G HA2 0.611 4.569 3.960 -0.002 0.000 0.296 103 G HA3 0.611 4.569 3.960 -0.002 0.000 0.296 103 G C -1.974 172.934 174.900 0.013 0.000 1.356 103 G CA -0.334 44.715 45.100 -0.086 0.000 0.833 103 G HN 0.854 nan 8.290 nan 0.000 0.552 104 A N -0.769 122.019 122.820 -0.052 0.000 2.604 104 A HA 0.898 5.216 4.320 -0.002 0.000 0.295 104 A C -1.471 176.052 177.584 -0.102 0.000 1.067 104 A CA -0.516 51.473 52.037 -0.080 0.000 0.683 104 A CB 1.322 20.045 19.000 -0.461 0.000 1.281 104 A HN 1.400 nan 8.150 nan 0.000 0.407 105 L N 0.800 122.008 121.223 -0.026 0.000 2.466 105 L HA 0.562 4.901 4.340 -0.002 0.000 0.258 105 L C -0.121 176.743 176.870 -0.011 0.000 0.973 105 L CA -0.834 54.011 54.840 0.009 0.000 0.826 105 L CB 2.431 44.574 42.059 0.140 0.000 1.372 105 L HN 0.858 nan 8.230 nan 0.000 0.409 106 R N 0.596 121.101 120.500 0.008 0.000 2.438 106 R HA 0.388 4.727 4.340 -0.002 0.000 0.287 106 R C 0.010 176.345 176.300 0.059 0.000 1.077 106 R CA -0.053 56.057 56.100 0.016 0.000 1.034 106 R CB 1.574 31.896 30.300 0.036 0.000 0.993 106 R HN 0.650 nan 8.270 nan 0.000 0.459 107 S N 1.126 116.856 115.700 0.050 0.000 4.093 107 S HA 0.477 4.945 4.470 -0.002 0.000 0.213 107 S C 0.623 175.248 174.600 0.041 0.000 1.039 107 S CA -0.138 58.097 58.200 0.058 0.000 1.687 107 S CB 0.266 63.498 63.200 0.052 0.000 0.882 107 S HN 0.684 nan 8.310 nan 0.000 0.701 108 G N 0.621 109.439 108.800 0.030 0.000 2.647 108 G HA2 0.241 4.199 3.960 -0.002 0.000 0.271 108 G HA3 0.241 4.199 3.960 -0.002 0.000 0.271 108 G C -0.283 174.630 174.900 0.022 0.000 1.300 108 G CA -0.418 44.695 45.100 0.022 0.000 0.997 108 G HN 0.783 nan 8.290 nan 0.000 0.533 109 R N -0.170 120.341 120.500 0.019 0.000 2.480 109 R HA 0.273 4.612 4.340 -0.002 0.000 0.303 109 R C 1.245 177.554 176.300 0.016 0.000 0.985 109 R CA 1.105 57.217 56.100 0.020 0.000 1.051 109 R CB -0.482 29.828 30.300 0.016 0.000 0.935 109 R HN 1.324 nan 8.270 nan 0.000 0.410 110 G N 3.415 112.228 108.800 0.022 0.000 2.176 110 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.252 110 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.252 110 G C -0.477 174.424 174.900 0.001 0.000 1.024 110 G CA 0.280 45.389 45.100 0.014 0.000 0.755 110 G HN 0.524 nan 8.290 nan 0.000 0.507 111 K N -0.842 119.568 120.400 0.016 0.000 2.443 111 K HA 0.827 5.146 4.320 -0.002 0.000 0.251 111 K C -0.029 176.595 176.600 0.041 0.000 0.972 111 K CA -0.680 55.619 56.287 0.020 0.000 0.833 111 K CB 1.741 34.252 32.500 0.019 0.000 1.317 111 K HN 0.138 nan 8.250 nan 0.000 0.441 112 M N 1.207 120.851 119.600 0.075 0.000 2.667 112 M HA 0.469 4.948 4.480 -0.002 0.000 0.286 112 M C -1.277 175.053 176.300 0.049 0.000 1.270 112 M CA -1.049 54.268 55.300 0.029 0.000 0.826 112 M CB 1.412 34.000 32.600 -0.020 0.000 1.743 112 M HN 0.333 nan 8.290 nan 0.000 0.460 113 L N 1.944 123.163 121.223 -0.007 0.000 2.343 113 L HA 0.582 4.920 4.340 -0.002 0.000 0.278 113 L C -1.149 175.670 176.870 -0.085 0.000 0.996 113 L CA 0.002 54.818 54.840 -0.041 0.000 0.831 113 L CB 1.342 43.409 42.059 0.013 0.000 1.232 113 L HN 0.511 nan 8.230 nan 0.000 0.413 114 L N 4.292 125.452 121.223 -0.105 0.000 2.295 114 L HA 0.513 4.851 4.340 -0.002 0.000 0.285 114 L C -0.802 176.033 176.870 -0.059 0.000 1.035 114 L CA -0.395 54.408 54.840 -0.060 0.000 0.806 114 L CB 1.050 43.053 42.059 -0.094 0.000 1.214 114 L HN 0.345 nan 8.230 nan 0.000 0.426 115 F N 0.967 120.885 119.950 -0.054 0.000 2.470 115 F HA 0.469 4.995 4.527 -0.002 0.000 0.329 115 F C 0.566 176.388 175.800 0.037 0.000 1.072 115 F CA -0.580 57.407 58.000 -0.022 0.000 0.989 115 F CB 1.996 40.930 39.000 -0.110 0.000 1.193 115 F HN 0.275 nan 8.300 nan 0.000 0.481 116 S N 1.628 117.487 115.700 0.267 0.000 2.413 116 S HA 0.523 4.991 4.470 -0.002 0.000 0.170 116 S C 0.107 174.806 174.600 0.165 0.000 1.294 116 S CA 0.104 58.443 58.200 0.231 0.000 1.201 116 S CB -0.332 63.091 63.200 0.371 0.000 1.328 116 S HN 1.346 nan 8.310 nan 0.000 0.418 117 G N 4.644 113.533 108.800 0.148 0.000 2.565 117 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.295 117 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.295 117 G C 0.552 175.514 174.900 0.104 0.000 1.165 117 G CA 0.569 45.735 45.100 0.110 0.000 0.977 117 G HN 0.687 nan 8.290 nan 0.000 0.546 118 R N 0.953 121.484 120.500 0.052 0.000 2.307 118 R HA 0.202 4.541 4.340 -0.002 0.000 0.199 118 R C 1.455 177.728 176.300 -0.046 0.000 1.000 118 R CA 0.671 56.782 56.100 0.019 0.000 1.023 118 R CB 0.024 30.322 30.300 -0.004 0.000 0.908 118 R HN 0.398 nan 8.270 nan 0.000 0.473 119 R N 0.675 121.105 120.500 -0.116 0.000 2.720 119 R HA 0.520 4.859 4.340 -0.002 0.000 0.272 119 R C -0.960 174.998 176.300 -0.569 0.000 0.991 119 R CA -0.918 54.944 56.100 -0.396 0.000 1.010 119 R CB 1.367 31.338 30.300 -0.548 0.000 1.141 119 R HN -0.102 nan 8.270 nan 0.000 0.494 120 L N -2.645 118.024 121.223 -0.924 0.000 2.540 120 L HA 0.676 5.014 4.340 -0.002 0.000 0.256 120 L C -1.569 174.742 176.870 -0.933 0.000 1.001 120 L CA -0.945 53.381 54.840 -0.857 0.000 0.843 120 L CB 1.527 43.037 42.059 -0.914 0.000 1.436 120 L HN 0.520 nan 8.230 nan 0.000 0.410 121 W N 0.295 121.463 121.300 -0.220 0.000 3.029 121 W HA 0.620 5.278 4.660 -0.002 0.000 0.339 121 W C -0.504 175.964 176.519 -0.086 0.000 1.198 121 W CA -0.743 56.538 57.345 -0.107 0.000 1.148 121 W CB 2.427 31.858 29.460 -0.049 0.000 1.451 121 W HN 0.669 nan 8.180 nan 0.000 0.564 122 R N 1.400 122.022 120.500 0.204 0.000 2.404 122 R HA 0.439 4.777 4.340 -0.002 0.000 0.291 122 R C -1.494 174.946 176.300 0.234 0.000 1.025 122 R CA -0.365 55.820 56.100 0.142 0.000 0.991 122 R CB 0.852 31.200 30.300 0.081 0.000 1.053 122 R HN 0.314 nan 8.270 nan 0.000 0.479 123 F N 3.121 123.082 119.950 0.019 0.000 2.477 123 F HA 0.241 4.767 4.527 -0.002 0.000 0.335 123 F C -0.901 174.903 175.800 0.006 0.000 1.130 123 F CA -1.192 56.816 58.000 0.014 0.000 0.948 123 F CB 1.500 40.494 39.000 -0.009 0.000 1.154 123 F HN 0.546 nan 8.300 nan 0.000 0.439 124 D N 4.837 124.951 120.400 -0.477 0.000 2.325 124 D HA 0.142 4.781 4.640 -0.002 0.000 0.251 124 D C 0.892 176.791 176.300 -0.668 0.000 1.196 124 D CA -0.007 53.748 54.000 -0.409 0.000 0.866 124 D CB 1.524 42.170 40.800 -0.257 0.000 1.101 124 D HN 0.470 nan 8.370 nan 0.000 0.476 125 V N 5.088 124.794 119.914 -0.345 0.000 2.407 125 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 125 V C 2.073 178.097 176.094 -0.116 0.000 1.055 125 V CA 1.807 63.995 62.300 -0.187 0.000 1.049 125 V CB -0.349 31.488 31.823 0.022 0.000 0.662 125 V HN 0.660 nan 8.190 nan 0.000 0.455 126 K N 0.021 120.361 120.400 -0.100 0.000 2.026 126 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 126 K C 1.929 178.490 176.600 -0.064 0.000 1.048 126 K CA 1.808 58.064 56.287 -0.052 0.000 0.929 126 K CB -0.385 32.090 32.500 -0.042 0.000 0.713 126 K HN 0.559 nan 8.250 nan 0.000 0.439 127 A N 0.106 122.852 122.820 -0.124 0.000 2.218 127 A HA 0.019 4.338 4.320 -0.002 0.000 0.209 127 A C 0.181 177.698 177.584 -0.112 0.000 1.168 127 A CA 0.182 52.159 52.037 -0.100 0.000 0.804 127 A CB 0.181 19.121 19.000 -0.100 0.000 0.834 127 A HN 0.459 nan 8.150 nan 0.000 0.482 128 Q N -1.218 118.440 119.800 -0.236 0.000 2.468 128 Q HA -0.170 4.169 4.340 -0.002 0.000 0.289 128 Q C -0.603 175.378 176.000 -0.031 0.000 1.299 128 Q CA 1.097 56.823 55.803 -0.128 0.000 0.838 128 Q CB -1.477 27.380 28.738 0.198 0.000 1.195 128 Q HN 0.624 nan 8.270 nan 0.000 0.456 129 M N -0.498 118.909 119.600 -0.322 0.000 2.446 129 M HA 0.384 4.863 4.480 -0.002 0.000 0.294 129 M C 0.106 176.403 176.300 -0.007 0.000 1.158 129 M CA -0.949 54.344 55.300 -0.011 0.000 0.899 129 M CB 2.027 34.614 32.600 -0.023 0.000 1.687 129 M HN -0.150 nan 8.290 nan 0.000 0.455 130 V N 2.751 122.799 119.914 0.224 0.000 2.655 130 V HA 0.017 4.135 4.120 -0.002 0.000 0.300 130 V C 0.240 176.388 176.094 0.092 0.000 1.044 130 V CA 0.005 62.437 62.300 0.219 0.000 1.095 130 V CB 0.408 32.281 31.823 0.085 0.000 0.952 130 V HN 0.665 nan 8.190 nan 0.000 0.485 131 D N 6.995 127.456 120.400 0.102 0.000 2.372 131 D HA 0.142 4.781 4.640 -0.002 0.000 0.243 131 D C -1.084 175.268 176.300 0.088 0.000 1.121 131 D CA -1.295 52.745 54.000 0.065 0.000 0.898 131 D CB 1.060 41.895 40.800 0.059 0.000 1.202 131 D HN 0.324 nan 8.370 nan 0.000 0.428 132 P HA -0.161 nan 4.420 nan 0.000 0.208 132 P C -0.092 177.262 177.300 0.089 0.000 1.189 132 P CA 1.136 64.273 63.100 0.061 0.000 0.931 132 P CB 0.248 31.969 31.700 0.036 0.000 0.783 133 R N 0.697 121.236 120.500 0.066 0.000 3.657 133 R HA 0.263 4.602 4.340 -0.002 0.000 0.220 133 R C 0.845 177.181 176.300 0.059 0.000 1.548 133 R CA 0.144 56.280 56.100 0.060 0.000 1.465 133 R CB -0.545 29.774 30.300 0.032 0.000 1.330 133 R HN 0.298 nan 8.270 nan 0.000 0.707 134 S N -1.420 114.341 115.700 0.103 0.000 2.817 134 S HA 0.233 4.702 4.470 -0.002 0.000 0.262 134 S C 0.699 175.294 174.600 -0.009 0.000 1.051 134 S CA -0.436 57.805 58.200 0.069 0.000 1.185 134 S CB 0.732 63.999 63.200 0.113 0.000 1.152 134 S HN 0.377 nan 8.310 nan 0.000 0.653 135 A N 1.708 124.522 122.820 -0.009 0.000 2.491 135 A HA 0.665 4.984 4.320 -0.002 0.000 0.261 135 A C 0.257 177.652 177.584 -0.315 0.000 1.101 135 A CA 0.074 51.897 52.037 -0.357 0.000 0.772 135 A CB 0.026 18.970 19.000 -0.094 0.000 1.043 135 A HN 0.428 nan 8.150 nan 0.000 0.501 136 S N 0.789 116.222 115.700 -0.444 0.000 2.595 136 S HA 0.463 4.931 4.470 -0.002 0.000 0.281 136 S C -0.786 173.646 174.600 -0.281 0.000 1.117 136 S CA -0.835 57.199 58.200 -0.276 0.000 0.873 136 S CB 1.544 64.626 63.200 -0.198 0.000 1.108 136 S HN 0.810 nan 8.310 nan 0.000 0.477 137 E N 1.007 121.108 120.200 -0.165 0.000 2.167 137 E HA 0.334 4.683 4.350 -0.002 0.000 0.284 137 E C 0.407 176.982 176.600 -0.042 0.000 1.016 137 E CA -0.629 55.702 56.400 -0.114 0.000 0.817 137 E CB 0.795 30.447 29.700 -0.080 0.000 1.080 137 E HN 0.244 nan 8.360 nan 0.000 0.397 138 V N 3.520 123.442 119.914 0.012 0.000 2.278 138 V HA -0.361 3.757 4.120 -0.002 0.000 0.251 138 V C 2.009 178.206 176.094 0.171 0.000 1.062 138 V CA 2.522 64.938 62.300 0.194 0.000 1.038 138 V CB -0.779 31.191 31.823 0.245 0.000 0.646 138 V HN 0.869 nan 8.190 nan 0.000 0.447 139 D N 0.067 120.497 120.400 0.050 0.000 2.172 139 D HA -0.261 4.378 4.640 -0.002 0.000 0.196 139 D C 2.288 178.579 176.300 -0.016 0.000 0.999 139 D CA 1.967 55.965 54.000 -0.003 0.000 0.856 139 D CB -0.157 40.622 40.800 -0.034 0.000 0.934 139 D HN 0.622 nan 8.370 nan 0.000 0.453 140 R N -0.363 120.121 120.500 -0.026 0.000 2.090 140 R HA -0.014 4.325 4.340 -0.002 0.000 0.228 140 R C 2.316 178.557 176.300 -0.097 0.000 1.110 140 R CA 1.189 57.253 56.100 -0.059 0.000 0.973 140 R CB -0.478 29.784 30.300 -0.063 0.000 0.869 140 R HN 0.269 nan 8.270 nan 0.000 0.440 141 M N 0.024 119.565 119.600 -0.098 0.000 2.334 141 M HA 0.165 4.643 4.480 -0.002 0.000 0.266 141 M C -0.393 175.554 176.300 -0.589 0.000 1.082 141 M CA 1.148 56.261 55.300 -0.312 0.000 1.141 141 M CB 0.648 33.082 32.600 -0.276 0.000 1.380 141 M HN 0.116 nan 8.290 nan 0.000 0.440 142 F N 1.544 121.451 119.950 -0.071 0.000 2.622 142 F HA 0.413 4.939 4.527 -0.002 0.000 0.338 142 F C -2.255 173.412 175.800 -0.221 0.000 1.334 142 F CA -2.569 55.331 58.000 -0.167 0.000 1.179 142 F CB 0.121 38.935 39.000 -0.310 0.000 1.471 142 F HN -0.038 nan 8.300 nan 0.000 0.576 143 P HA 0.207 nan 4.420 nan 0.000 0.268 143 P C 0.873 178.119 177.300 -0.090 0.000 1.204 143 P CA 0.953 64.008 63.100 -0.075 0.000 0.768 143 P CB 1.580 33.239 31.700 -0.069 0.000 0.842 144 G N 1.348 110.080 108.800 -0.113 0.000 2.232 144 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.226 144 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.226 144 G C -0.012 174.749 174.900 -0.231 0.000 0.996 144 G CA -0.112 44.922 45.100 -0.109 0.000 0.626 144 G HN 0.548 nan 8.290 nan 0.000 0.509 145 V N 4.093 123.802 119.914 -0.341 0.000 2.686 145 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 145 V C -1.081 174.684 176.094 -0.549 0.000 1.055 145 V CA -0.957 60.999 62.300 -0.574 0.000 1.050 145 V CB 1.268 32.603 31.823 -0.813 0.000 0.984 145 V HN 0.300 nan 8.190 nan 0.000 0.482 146 P HA 0.071 nan 4.420 nan 0.000 0.268 146 P C 0.588 177.701 177.300 -0.312 0.000 1.205 146 P CA -0.244 62.509 63.100 -0.578 0.000 0.771 146 P CB 0.847 32.051 31.700 -0.826 0.000 0.858 147 L N 2.060 123.160 121.223 -0.205 0.000 2.275 147 L HA -0.090 4.248 4.340 -0.002 0.000 0.215 147 L C 1.327 178.156 176.870 -0.069 0.000 1.119 147 L CA 1.866 56.639 54.840 -0.110 0.000 0.790 147 L CB -1.101 40.909 42.059 -0.081 0.000 0.919 147 L HN 0.511 nan 8.230 nan 0.000 0.443 148 D N -0.943 119.407 120.400 -0.084 0.000 2.615 148 D HA -0.019 4.619 4.640 -0.002 0.000 0.236 148 D C 0.524 176.822 176.300 -0.004 0.000 1.233 148 D CA -0.243 53.745 54.000 -0.021 0.000 0.829 148 D CB -0.423 40.376 40.800 -0.002 0.000 1.024 148 D HN 0.158 nan 8.370 nan 0.000 0.490 149 T N -0.946 113.579 114.554 -0.048 0.000 2.902 149 T HA -0.012 4.337 4.350 -0.002 0.000 0.301 149 T C 1.322 176.024 174.700 0.003 0.000 1.012 149 T CA -0.303 61.756 62.100 -0.069 0.000 1.151 149 T CB 0.603 69.452 68.868 -0.032 0.000 0.946 149 T HN 0.394 nan 8.240 nan 0.000 0.542 150 H N 0.577 119.697 119.070 0.084 0.000 2.592 150 H HA 0.299 4.853 4.556 -0.002 0.000 0.265 150 H C -0.330 175.051 175.328 0.088 0.000 0.955 150 H CA -0.255 55.847 56.048 0.091 0.000 1.175 150 H CB 0.660 30.489 29.762 0.113 0.000 1.433 150 H HN 0.619 nan 8.280 nan 0.000 0.537 151 D N 0.720 121.093 120.400 -0.045 0.000 2.937 151 D HA 0.300 4.939 4.640 -0.002 0.000 0.215 151 D C -1.529 174.693 176.300 -0.130 0.000 1.274 151 D CA -0.509 53.518 54.000 0.044 0.000 0.869 151 D CB 2.699 43.665 40.800 0.277 0.000 1.675 151 D HN -0.014 nan 8.370 nan 0.000 0.538 152 V N 4.319 124.069 119.914 -0.273 0.000 2.483 152 V HA 0.748 4.866 4.120 -0.002 0.000 0.297 152 V C -0.504 175.390 176.094 -0.332 0.000 1.027 152 V CA -0.718 61.175 62.300 -0.679 0.000 0.855 152 V CB 0.915 31.856 31.823 -1.469 0.000 0.995 152 V HN 0.471 nan 8.190 nan 0.000 0.424 153 F N 1.636 121.381 119.950 -0.341 0.000 2.626 153 F HA 0.760 5.285 4.527 -0.002 0.000 0.311 153 F C -0.717 175.064 175.800 -0.033 0.000 1.088 153 F CA -1.091 56.815 58.000 -0.157 0.000 0.949 153 F CB 2.007 40.955 39.000 -0.086 0.000 1.322 153 F HN 0.449 nan 8.300 nan 0.000 0.461 154 Q N 2.113 122.048 119.800 0.226 0.000 2.256 154 Q HA 0.579 4.918 4.340 -0.002 0.000 0.257 154 Q C -2.200 174.078 176.000 0.463 0.000 0.936 154 Q CA -0.774 55.169 55.803 0.234 0.000 0.903 154 Q CB 1.786 30.615 28.738 0.151 0.000 1.263 154 Q HN 0.735 nan 8.270 nan 0.000 0.440 155 F N 3.562 123.658 119.950 0.243 0.000 2.588 155 F HA 0.407 4.933 4.527 -0.002 0.000 0.318 155 F C -0.878 175.053 175.800 0.218 0.000 1.155 155 F CA -0.671 57.447 58.000 0.198 0.000 0.967 155 F CB 1.160 40.195 39.000 0.058 0.000 1.236 155 F HN 0.772 nan 8.300 nan 0.000 0.455 156 R N 4.492 124.813 120.500 -0.297 0.000 3.205 156 R HA -0.241 4.098 4.340 -0.002 0.000 0.249 156 R C 0.015 176.282 176.300 -0.054 0.000 0.937 156 R CA 1.036 56.964 56.100 -0.286 0.000 0.641 156 R CB -1.419 28.569 30.300 -0.521 0.000 1.114 156 R HN 0.797 nan 8.270 nan 0.000 0.451 157 E N -1.673 118.541 120.200 0.022 0.000 3.065 157 E HA -0.251 4.097 4.350 -0.002 0.000 0.277 157 E C -0.659 175.985 176.600 0.073 0.000 1.008 157 E CA 2.018 58.449 56.400 0.051 0.000 0.864 157 E CB -0.427 29.289 29.700 0.027 0.000 1.439 157 E HN 0.603 nan 8.360 nan 0.000 0.445 158 K N -0.852 119.621 120.400 0.120 0.000 2.435 158 K HA 0.790 5.109 4.320 -0.002 0.000 0.251 158 K C -0.707 175.975 176.600 0.137 0.000 0.954 158 K CA -0.444 55.902 56.287 0.098 0.000 0.820 158 K CB 2.128 34.649 32.500 0.034 0.000 1.292 158 K HN 0.038 nan 8.250 nan 0.000 0.436 159 A N 1.825 124.664 122.820 0.030 0.000 2.310 159 A HA 0.583 4.902 4.320 -0.002 0.000 0.299 159 A C -1.445 176.024 177.584 -0.191 0.000 1.147 159 A CA -0.267 51.758 52.037 -0.021 0.000 0.818 159 A CB 0.158 19.208 19.000 0.083 0.000 1.096 159 A HN 0.591 nan 8.150 nan 0.000 0.495 160 Y N 0.716 120.701 120.300 -0.525 0.000 2.338 160 Y HA 0.528 5.077 4.550 -0.002 0.000 0.333 160 Y C -0.965 174.627 175.900 -0.514 0.000 0.968 160 Y CA -0.662 57.124 58.100 -0.523 0.000 1.123 160 Y CB 1.654 39.403 38.460 -1.185 0.000 1.165 160 Y HN 0.553 nan 8.280 nan 0.000 0.452 161 F N 2.437 122.349 119.950 -0.064 0.000 2.388 161 F HA 0.464 4.989 4.527 -0.002 0.000 0.358 161 F C -0.088 175.800 175.800 0.147 0.000 1.122 161 F CA -0.995 56.956 58.000 -0.082 0.000 1.056 161 F CB 0.729 39.638 39.000 -0.152 0.000 1.155 161 F HN 0.365 nan 8.300 nan 0.000 0.461 162 C N 3.644 123.024 119.300 0.133 0.000 2.365 162 C HA 0.659 5.117 4.460 -0.002 0.000 0.351 162 C C -0.221 174.624 174.990 -0.243 0.000 1.240 162 C CA -0.590 58.494 59.018 0.110 0.000 2.062 162 C CB 0.893 28.673 27.740 0.066 0.000 2.387 162 C HN 0.675 nan 8.230 nan 0.000 0.537 163 Q N 2.280 122.177 119.800 0.162 0.000 2.281 163 Q HA 0.272 4.611 4.340 -0.002 0.000 0.263 163 Q C -0.422 175.912 176.000 0.557 0.000 0.989 163 Q CA 0.036 55.972 55.803 0.222 0.000 0.852 163 Q CB 1.812 30.570 28.738 0.034 0.000 1.337 163 Q HN 1.023 nan 8.270 nan 0.000 0.418 164 D N 1.827 122.581 120.400 0.590 0.000 3.393 164 D HA -0.292 4.346 4.640 -0.002 0.000 0.178 164 D C 0.446 177.017 176.300 0.452 0.000 1.201 164 D CA 2.717 56.986 54.000 0.448 0.000 1.086 164 D CB -0.279 40.785 40.800 0.439 0.000 0.568 164 D HN 0.808 nan 8.370 nan 0.000 0.637 165 R N 0.065 120.760 120.500 0.326 0.000 2.334 165 R HA 0.307 4.645 4.340 -0.002 0.000 0.220 165 R C 0.285 176.516 176.300 -0.115 0.000 0.917 165 R CA 0.001 56.143 56.100 0.070 0.000 1.073 165 R CB -0.072 30.156 30.300 -0.120 0.000 1.056 165 R HN 0.131 nan 8.270 nan 0.000 0.506 166 F N 0.880 120.893 119.950 0.105 0.000 2.585 166 F HA 0.472 4.998 4.527 -0.002 0.000 0.350 166 F C -0.078 175.790 175.800 0.114 0.000 1.074 166 F CA -1.467 56.461 58.000 -0.120 0.000 1.032 166 F CB 0.773 39.459 39.000 -0.524 0.000 1.330 166 F HN -0.076 nan 8.300 nan 0.000 0.495 167 Y N -1.893 118.468 120.300 0.102 0.000 2.562 167 Y HA 0.551 5.100 4.550 -0.002 0.000 0.345 167 Y C -1.945 173.942 175.900 -0.022 0.000 1.045 167 Y CA -2.409 55.840 58.100 0.247 0.000 1.028 167 Y CB 1.257 39.902 38.460 0.308 0.000 1.297 167 Y HN 0.535 nan 8.280 nan 0.000 0.463 168 W N 4.426 125.894 121.300 0.280 0.000 2.393 168 W HA 0.478 5.137 4.660 -0.002 0.000 0.315 168 W C -0.227 176.378 176.519 0.143 0.000 1.009 168 W CA -0.765 56.652 57.345 0.121 0.000 1.313 168 W CB 2.045 31.509 29.460 0.006 0.000 1.269 168 W HN 0.617 nan 8.180 nan 0.000 0.420 169 R N 2.138 122.752 120.500 0.191 0.000 2.390 169 R HA 0.471 4.809 4.340 -0.002 0.000 0.291 169 R C -0.837 175.444 176.300 -0.030 0.000 1.070 169 R CA -0.048 55.960 56.100 -0.154 0.000 1.014 169 R CB 1.123 31.261 30.300 -0.270 0.000 1.007 169 R HN 0.222 nan 8.270 nan 0.000 0.466 170 V N 2.984 122.882 119.914 -0.026 0.000 2.604 170 V HA 0.385 4.504 4.120 -0.002 0.000 0.305 170 V C -0.460 175.673 176.094 0.066 0.000 1.043 170 V CA -0.590 61.761 62.300 0.085 0.000 0.888 170 V CB 2.107 34.085 31.823 0.258 0.000 0.995 170 V HN 0.855 nan 8.190 nan 0.000 0.429 171 S N 1.909 117.643 115.700 0.057 0.000 2.677 171 S HA 0.798 5.267 4.470 -0.002 0.000 0.304 171 S C -0.299 174.330 174.600 0.049 0.000 1.108 171 S CA -0.674 57.553 58.200 0.045 0.000 0.944 171 S CB 2.037 65.249 63.200 0.021 0.000 1.127 171 S HN 0.965 nan 8.310 nan 0.000 0.511 172 S N 0.965 116.687 115.700 0.036 0.000 2.513 172 S HA 0.701 5.170 4.470 -0.002 0.000 0.299 172 S C -1.054 173.547 174.600 0.002 0.000 1.087 172 S CA -1.005 57.203 58.200 0.014 0.000 1.012 172 S CB 1.212 64.423 63.200 0.019 0.000 1.044 172 S HN 0.588 nan 8.310 nan 0.000 0.485 173 R N 1.872 122.364 120.500 -0.013 0.000 2.468 173 R HA 0.380 4.719 4.340 -0.002 0.000 0.302 173 R C -0.504 175.784 176.300 -0.021 0.000 1.041 173 R CA -0.049 56.043 56.100 -0.013 0.000 0.899 173 R CB 1.617 31.909 30.300 -0.014 0.000 1.167 173 R HN 1.264 nan 8.270 nan 0.000 0.483 174 S N 1.540 117.230 115.700 -0.016 0.000 3.356 174 S HA -0.233 4.235 4.470 -0.002 0.000 0.376 174 S C 0.398 174.980 174.600 -0.030 0.000 0.924 174 S CA 1.206 59.394 58.200 -0.020 0.000 1.316 174 S CB -0.920 62.269 63.200 -0.018 0.000 0.922 174 S HN 0.948 nan 8.310 nan 0.000 0.553 175 E N -1.572 118.609 120.200 -0.032 0.000 3.496 175 E HA -0.213 4.136 4.350 -0.002 0.000 0.300 175 E C -0.264 176.291 176.600 -0.075 0.000 0.877 175 E CA 1.850 58.222 56.400 -0.047 0.000 1.050 175 E CB -1.507 28.168 29.700 -0.042 0.000 1.532 175 E HN 0.941 nan 8.360 nan 0.000 0.447 176 L N -0.119 121.060 121.223 -0.073 0.000 2.323 176 L HA 0.582 4.920 4.340 -0.002 0.000 0.265 176 L C 0.033 176.839 176.870 -0.107 0.000 1.012 176 L CA -1.026 53.754 54.840 -0.101 0.000 0.820 176 L CB 2.084 44.097 42.059 -0.077 0.000 1.334 176 L HN -0.025 nan 8.230 nan 0.000 0.427 177 N N 0.986 119.591 118.700 -0.157 0.000 2.269 177 N HA 0.603 5.342 4.740 -0.002 0.000 0.304 177 N C -1.632 173.835 175.510 -0.071 0.000 1.072 177 N CA -0.804 52.172 53.050 -0.124 0.000 0.802 177 N CB 2.047 40.361 38.487 -0.287 0.000 1.348 177 N HN 0.500 nan 8.380 nan 0.000 0.484 178 Q N -0.588 119.206 119.800 -0.009 0.000 2.391 178 Q HA 0.461 4.800 4.340 -0.002 0.000 0.279 178 Q C -1.639 174.375 176.000 0.024 0.000 1.028 178 Q CA -1.001 54.799 55.803 -0.004 0.000 0.836 178 Q CB 1.141 29.871 28.738 -0.013 0.000 1.414 178 Q HN 0.210 nan 8.270 nan 0.000 0.397 179 V N 2.711 122.641 119.914 0.026 0.000 2.655 179 V HA 0.037 4.156 4.120 -0.002 0.000 0.300 179 V C 0.279 176.394 176.094 0.035 0.000 1.044 179 V CA 0.870 63.202 62.300 0.054 0.000 1.095 179 V CB 0.778 32.667 31.823 0.110 0.000 0.952 179 V HN 1.040 nan 8.190 nan 0.000 0.485 180 D N 2.021 122.437 120.400 0.026 0.000 2.500 180 D HA 0.134 4.773 4.640 -0.002 0.000 0.218 180 D C 0.300 176.605 176.300 0.008 0.000 1.140 180 D CA -0.006 54.002 54.000 0.014 0.000 0.830 180 D CB 0.681 41.487 40.800 0.011 0.000 1.055 180 D HN 0.580 nan 8.370 nan 0.000 0.512 181 Q N -0.191 119.610 119.800 0.001 0.000 2.594 181 Q HA 0.497 4.836 4.340 -0.002 0.000 0.278 181 Q C -2.250 173.662 176.000 -0.147 0.000 0.961 181 Q CA -0.778 55.010 55.803 -0.025 0.000 0.844 181 Q CB 2.489 31.262 28.738 0.059 0.000 1.475 181 Q HN -0.065 nan 8.270 nan 0.000 0.389 182 V N 1.193 120.922 119.914 -0.309 0.000 2.638 182 V HA 0.973 5.092 4.120 -0.002 0.000 0.306 182 V C -0.038 175.656 176.094 -0.667 0.000 1.052 182 V CA 0.017 61.900 62.300 -0.696 0.000 0.885 182 V CB 1.675 33.024 31.823 -0.789 0.000 0.999 182 V HN 0.876 nan 8.190 nan 0.000 0.424 183 G N 1.957 110.071 108.800 -1.143 0.000 2.608 183 G HA2 0.574 4.532 3.960 -0.002 0.000 0.291 183 G HA3 0.574 4.532 3.960 -0.002 0.000 0.291 183 G C -2.107 172.418 174.900 -0.626 0.000 1.425 183 G CA -0.663 43.999 45.100 -0.729 0.000 0.787 183 G HN 0.350 nan 8.290 nan 0.000 0.484 184 Y N 0.212 120.417 120.300 -0.159 0.000 2.319 184 Y HA 0.305 4.853 4.550 -0.002 0.000 0.328 184 Y C 1.814 177.775 175.900 0.102 0.000 1.133 184 Y CA -0.272 57.717 58.100 -0.186 0.000 1.265 184 Y CB 1.565 39.950 38.460 -0.126 0.000 1.218 184 Y HN 0.179 nan 8.280 nan 0.000 0.508 185 V N 1.520 121.575 119.914 0.235 0.000 2.295 185 V HA -0.295 3.823 4.120 -0.002 0.000 0.246 185 V C 2.056 178.143 176.094 -0.012 0.000 1.049 185 V CA 2.593 65.019 62.300 0.209 0.000 1.024 185 V CB -0.978 30.973 31.823 0.214 0.000 0.648 185 V HN 1.035 nan 8.190 nan 0.000 0.447 186 T N -1.679 112.794 114.554 -0.136 0.000 2.737 186 T HA -0.223 4.126 4.350 -0.002 0.000 0.265 186 T C 1.817 176.318 174.700 -0.333 0.000 1.038 186 T CA 1.906 63.800 62.100 -0.344 0.000 1.144 186 T CB -0.659 67.860 68.868 -0.583 0.000 0.866 186 T HN 0.516 nan 8.240 nan 0.000 0.434 187 Y N 1.766 122.038 120.300 -0.047 0.000 2.231 187 Y HA 0.126 4.675 4.550 -0.002 0.000 0.294 187 Y C 2.490 178.397 175.900 0.013 0.000 1.120 187 Y CA 0.551 58.605 58.100 -0.077 0.000 1.141 187 Y CB -0.166 38.163 38.460 -0.218 0.000 1.022 187 Y HN 0.189 nan 8.280 nan 0.000 0.523 188 D N 0.272 120.842 120.400 0.284 0.000 2.234 188 D HA 0.059 4.698 4.640 -0.002 0.000 0.205 188 D C 0.215 176.636 176.300 0.201 0.000 0.962 188 D CA 1.065 55.245 54.000 0.301 0.000 0.855 188 D CB 0.221 41.312 40.800 0.486 0.000 0.951 188 D HN 0.224 nan 8.370 nan 0.000 0.500 189 I N -0.835 119.774 120.570 0.065 0.000 2.892 189 I HA 0.161 4.330 4.170 -0.002 0.000 0.306 189 I C 0.065 175.912 176.117 -0.450 0.000 1.078 189 I CA -0.992 60.204 61.300 -0.174 0.000 1.032 189 I CB 2.688 40.540 38.000 -0.247 0.000 1.229 189 I HN -0.300 nan 8.210 nan 0.000 0.435 190 L N 1.623 122.183 121.223 -1.105 0.000 5.134 190 L HA -0.306 4.033 4.340 -0.002 0.000 0.407 190 L C 0.842 177.384 176.870 -0.547 0.000 0.869 190 L CA 1.297 55.346 54.840 -1.318 0.000 1.827 190 L CB -1.749 39.904 42.059 -0.676 0.000 1.501 190 L HN 0.843 nan 8.230 nan 0.000 0.610 191 Q N -1.787 117.873 119.800 -0.233 0.000 2.439 191 Q HA -0.254 4.085 4.340 -0.002 0.000 0.325 191 Q C 0.160 176.180 176.000 0.033 0.000 1.372 191 Q CA 0.858 56.673 55.803 0.019 0.000 0.909 191 Q CB -1.879 26.959 28.738 0.167 0.000 1.167 191 Q HN 0.623 nan 8.270 nan 0.000 0.418 192 c N 1.818 120.416 118.600 -0.003 0.000 2.601 192 c HA 0.362 4.931 4.570 -0.002 0.000 0.409 192 c C -0.959 173.213 174.090 0.136 0.000 1.293 192 c CA -1.032 55.309 56.329 0.020 0.000 2.101 192 c CB -0.150 42.299 42.510 -0.101 0.000 2.639 192 c HN 0.391 nan 8.230 nan 0.000 0.592 193 P HA 0.210 nan 4.420 nan 0.000 0.275 193 P C -0.330 177.022 177.300 0.087 0.000 1.227 193 P CA 0.227 63.366 63.100 0.065 0.000 0.781 193 P CB 0.932 32.651 31.700 0.032 0.000 0.906 194 E N 1.210 121.394 120.200 -0.027 0.000 3.466 194 E HA 0.231 4.579 4.350 -0.002 0.000 0.265 194 E C -0.330 176.223 176.600 -0.078 0.000 1.291 194 E CA -0.687 55.635 56.400 -0.130 0.000 1.226 194 E CB 0.334 29.794 29.700 -0.399 0.000 1.404 194 E HN 0.488 nan 8.360 nan 0.000 0.697 195 D N 0.000 120.335 120.400 -0.109 0.000 6.856 195 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 195 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 195 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683