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 1li3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.830 176.300 -0.784 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.759 32.600 -1.402 0.000 1.302 2 N N 2.375 120.696 118.700 -0.631 0.000 2.972 2 N HA 0.478 5.217 4.740 -0.001 0.000 0.262 2 N C -0.144 175.203 175.510 -0.272 0.000 1.478 2 N CA -0.801 52.075 53.050 -0.291 0.000 0.841 2 N CB 0.333 38.775 38.487 -0.076 0.000 1.512 2 N HN 0.586 nan 8.380 nan 0.000 0.548 3 I N -0.165 120.316 120.570 -0.148 0.000 2.194 3 I HA -0.046 4.123 4.170 -0.001 0.000 0.246 3 I C 1.276 177.193 176.117 -0.333 0.000 1.093 3 I CA 1.388 62.533 61.300 -0.258 0.000 1.355 3 I CB -0.694 37.104 38.000 -0.335 0.000 1.046 3 I HN 0.621 nan 8.210 nan 0.000 0.413 4 F N 0.836 120.699 119.950 -0.143 0.000 2.102 4 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 4 F C 2.502 178.351 175.800 0.081 0.000 1.105 4 F CA 1.722 59.684 58.000 -0.063 0.000 1.239 4 F CB -0.636 38.288 39.000 -0.127 0.000 0.991 4 F HN 0.117 nan 8.300 nan 0.000 0.474 5 E N -0.098 120.176 120.200 0.123 0.000 2.106 5 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 5 E C 2.175 178.740 176.600 -0.058 0.000 0.984 5 E CA 1.300 57.706 56.400 0.011 0.000 0.806 5 E CB -0.267 29.353 29.700 -0.133 0.000 0.750 5 E HN 0.454 nan 8.360 nan 0.000 0.458 6 M N 0.585 120.076 119.600 -0.182 0.000 2.123 6 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 6 M C 2.047 178.293 176.300 -0.089 0.000 1.069 6 M CA 1.422 56.551 55.300 -0.284 0.000 1.133 6 M CB 0.086 32.446 32.600 -0.400 0.000 1.356 6 M HN 0.108 nan 8.290 nan 0.000 0.415 7 L N -0.076 121.110 121.223 -0.061 0.000 2.217 7 L HA -0.133 4.206 4.340 -0.001 0.000 0.211 7 L C 2.583 179.444 176.870 -0.015 0.000 1.107 7 L CA 0.793 55.599 54.840 -0.057 0.000 0.783 7 L CB -0.472 41.459 42.059 -0.213 0.000 0.919 7 L HN 0.335 nan 8.230 nan 0.000 0.442 8 R N 0.756 121.290 120.500 0.058 0.000 2.120 8 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 8 R C 2.006 178.302 176.300 -0.008 0.000 1.123 8 R CA 1.576 57.653 56.100 -0.039 0.000 0.975 8 R CB -0.413 29.912 30.300 0.042 0.000 0.866 8 R HN 0.279 nan 8.270 nan 0.000 0.446 9 I N 0.377 120.976 120.570 0.049 0.000 2.252 9 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 9 I C 1.328 177.504 176.117 0.098 0.000 1.102 9 I CA 1.447 62.800 61.300 0.089 0.000 1.385 9 I CB -0.235 37.876 38.000 0.185 0.000 1.064 9 I HN 0.194 nan 8.210 nan 0.000 0.414 10 D N 0.300 120.780 120.400 0.134 0.000 2.224 10 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 10 D C 1.970 178.325 176.300 0.092 0.000 0.965 10 D CA 0.957 55.035 54.000 0.130 0.000 0.852 10 D CB 0.019 40.928 40.800 0.182 0.000 0.947 10 D HN 0.334 nan 8.370 nan 0.000 0.494 11 E N -0.111 120.124 120.200 0.058 0.000 2.431 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.200 11 E C 1.316 177.936 176.600 0.034 0.000 0.995 11 E CA 0.364 56.815 56.400 0.085 0.000 0.915 11 E CB 0.896 30.651 29.700 0.092 0.000 0.930 11 E HN 0.160 nan 8.360 nan 0.000 0.496 12 G N 1.765 110.553 108.800 -0.020 0.000 2.750 12 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.228 12 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.228 12 G C -0.891 173.963 174.900 -0.078 0.000 1.367 12 G CA -0.083 44.982 45.100 -0.058 0.000 0.871 12 G HN 0.175 nan 8.290 nan 0.000 0.560 13 L N 0.116 121.287 121.223 -0.088 0.000 2.439 13 L HA 0.847 5.186 4.340 -0.001 0.000 0.270 13 L C -0.104 176.724 176.870 -0.070 0.000 0.972 13 L CA -0.738 54.064 54.840 -0.064 0.000 0.836 13 L CB 1.634 43.660 42.059 -0.056 0.000 1.255 13 L HN 0.787 nan 8.230 nan 0.000 0.404 14 R N 5.802 126.291 120.500 -0.018 0.000 2.532 14 R HA 0.470 4.809 4.340 -0.001 0.000 0.297 14 R C -0.088 176.275 176.300 0.105 0.000 0.984 14 R CA -0.705 55.385 56.100 -0.017 0.000 0.884 14 R CB 1.918 32.109 30.300 -0.182 0.000 1.182 14 R HN 0.714 nan 8.270 nan 0.000 0.442 15 L N 1.669 122.932 121.223 0.067 0.000 2.592 15 L HA 0.105 4.444 4.340 -0.001 0.000 0.227 15 L C 0.487 177.413 176.870 0.093 0.000 1.127 15 L CA 0.492 55.377 54.840 0.076 0.000 0.884 15 L CB -0.333 41.751 42.059 0.041 0.000 1.065 15 L HN 0.427 nan 8.230 nan 0.000 0.457 16 K N 0.276 120.753 120.400 0.128 0.000 2.318 16 K HA 0.464 4.783 4.320 -0.001 0.000 0.249 16 K C -0.338 176.383 176.600 0.202 0.000 0.942 16 K CA -0.663 55.700 56.287 0.126 0.000 0.808 16 K CB 1.735 34.290 32.500 0.091 0.000 1.189 16 K HN -0.132 nan 8.250 nan 0.000 0.428 17 I N 4.152 124.807 120.570 0.141 0.000 2.906 17 I HA -0.071 4.098 4.170 -0.001 0.000 0.302 17 I C -0.312 175.968 176.117 0.271 0.000 1.220 17 I CA 0.572 61.962 61.300 0.150 0.000 1.441 17 I CB -0.295 37.731 38.000 0.043 0.000 1.336 17 I HN 0.712 nan 8.210 nan 0.000 0.565 18 Y N 4.668 125.069 120.300 0.168 0.000 2.638 18 Y HA 0.660 5.210 4.550 -0.001 0.000 0.339 18 Y C -1.106 174.898 175.900 0.174 0.000 1.084 18 Y CA -1.563 56.629 58.100 0.152 0.000 1.068 18 Y CB 0.982 39.495 38.460 0.089 0.000 1.294 18 Y HN 0.269 nan 8.280 nan 0.000 0.480 19 K N 2.235 122.775 120.400 0.234 0.000 2.130 19 K HA 0.224 4.543 4.320 -0.001 0.000 0.268 19 K C -0.937 175.741 176.600 0.130 0.000 0.983 19 K CA -0.824 55.477 56.287 0.023 0.000 0.893 19 K CB 1.213 33.647 32.500 -0.109 0.000 1.066 19 K HN 0.858 nan 8.250 nan 0.000 0.450 20 D N 0.216 120.617 120.400 0.003 0.000 2.478 20 D HA -0.046 4.594 4.640 -0.001 0.000 0.274 20 D C 1.109 177.413 176.300 0.007 0.000 1.234 20 D CA -0.344 53.711 54.000 0.093 0.000 1.069 20 D CB 0.038 40.878 40.800 0.067 0.000 1.113 20 D HN 0.558 nan 8.370 nan 0.000 0.571 21 T N -2.965 111.606 114.554 0.029 0.000 2.897 21 T HA -0.145 4.204 4.350 -0.001 0.000 0.271 21 T C 1.041 175.678 174.700 -0.104 0.000 1.084 21 T CA 1.024 63.113 62.100 -0.017 0.000 1.123 21 T CB -0.275 68.603 68.868 0.018 0.000 0.865 21 T HN 0.462 nan 8.240 nan 0.000 0.496 22 E N 0.752 120.828 120.200 -0.208 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.490 177.668 176.600 -0.702 0.000 1.039 22 E CA 0.448 56.595 56.400 -0.422 0.000 0.881 22 E CB 0.320 29.742 29.700 -0.464 0.000 0.970 22 E HN 0.730 nan 8.360 nan 0.000 0.486 23 G N 1.305 109.794 108.800 -0.518 0.000 2.131 23 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.223 23 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.223 23 G C -0.183 174.440 174.900 -0.462 0.000 0.990 23 G CA -0.155 44.687 45.100 -0.430 0.000 0.671 23 G HN 0.274 nan 8.290 nan 0.000 0.521 24 Y N -0.669 119.504 120.300 -0.212 0.000 2.387 24 Y HA 0.574 5.123 4.550 -0.001 0.000 0.330 24 Y C 0.948 176.675 175.900 -0.288 0.000 1.133 24 Y CA -1.561 56.371 58.100 -0.281 0.000 1.152 24 Y CB 0.953 39.324 38.460 -0.149 0.000 1.215 24 Y HN 0.156 nan 8.280 nan 0.000 0.466 25 Y N 1.972 122.337 120.300 0.109 0.000 2.729 25 Y HA 0.087 4.636 4.550 -0.001 0.000 0.331 25 Y C 0.510 176.328 175.900 -0.136 0.000 1.208 25 Y CA 0.466 58.545 58.100 -0.034 0.000 1.521 25 Y CB 0.249 38.702 38.460 -0.012 0.000 1.233 25 Y HN 0.562 nan 8.280 nan 0.000 0.539 26 T N 4.447 118.909 114.554 -0.154 0.000 2.787 26 T HA 0.680 5.030 4.350 -0.001 0.000 0.297 26 T C -1.255 173.174 174.700 -0.452 0.000 1.221 26 T CA -0.749 61.142 62.100 -0.347 0.000 1.006 26 T CB 2.143 70.610 68.868 -0.668 0.000 1.328 26 T HN 0.550 nan 8.240 nan 0.000 0.509 27 I N -0.936 119.529 120.570 -0.174 0.000 3.149 27 I HA 0.544 4.713 4.170 -0.001 0.000 0.310 27 I C 0.639 176.921 176.117 0.275 0.000 1.343 27 I CA 0.360 61.728 61.300 0.113 0.000 0.955 27 I CB 1.491 39.566 38.000 0.126 0.000 1.309 27 I HN 0.921 nan 8.210 nan 0.000 0.478 28 G N 3.597 112.573 108.800 0.294 0.000 2.591 28 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.298 28 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.298 28 G C -0.047 174.963 174.900 0.183 0.000 1.195 28 G CA 0.538 45.752 45.100 0.190 0.000 0.989 28 G HN 0.727 nan 8.290 nan 0.000 0.551 29 I N 2.743 123.367 120.570 0.089 0.000 2.325 29 I HA 0.479 4.648 4.170 -0.001 0.000 0.285 29 I C 1.373 177.596 176.117 0.177 0.000 1.128 29 I CA 0.884 62.150 61.300 -0.057 0.000 1.261 29 I CB 0.241 37.863 38.000 -0.630 0.000 1.529 29 I HN 1.719 nan 8.210 nan 0.000 0.557 30 G N 2.614 111.597 108.800 0.305 0.000 2.198 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 30 G C 0.121 175.168 174.900 0.245 0.000 1.025 30 G CA -0.030 45.284 45.100 0.357 0.000 0.769 30 G HN 0.713 nan 8.290 nan 0.000 0.507 31 H N -0.347 118.791 119.070 0.113 0.000 2.705 31 H HA 0.554 5.109 4.556 -0.001 0.000 0.291 31 H C 0.594 175.899 175.328 -0.038 0.000 1.085 31 H CA -0.893 55.173 56.048 0.029 0.000 1.357 31 H CB 0.598 30.401 29.762 0.069 0.000 1.419 31 H HN 0.338 nan 8.280 nan 0.000 0.462 32 L N 5.699 126.649 121.223 -0.456 0.000 2.455 32 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 32 L C -0.256 176.402 176.870 -0.353 0.000 1.174 32 L CA 0.523 55.170 54.840 -0.321 0.000 0.869 32 L CB 0.242 42.130 42.059 -0.286 0.000 1.130 32 L HN 0.895 nan 8.230 nan 0.000 0.474 33 L N 2.852 123.995 121.223 -0.134 0.000 2.362 33 L HA 0.284 4.623 4.340 -0.001 0.000 0.204 33 L C 0.726 177.567 176.870 -0.050 0.000 1.060 33 L CA 0.595 55.406 54.840 -0.048 0.000 0.827 33 L CB 0.120 42.205 42.059 0.044 0.000 1.027 33 L HN 0.783 nan 8.230 nan 0.000 0.474 34 T N -1.829 112.705 114.554 -0.033 0.000 2.830 34 T HA 0.216 4.566 4.350 -0.001 0.000 0.322 34 T C -0.433 174.182 174.700 -0.143 0.000 1.501 34 T CA -0.593 61.469 62.100 -0.063 0.000 1.036 34 T CB 1.724 70.604 68.868 0.020 0.000 1.379 34 T HN -0.044 nan 8.240 nan 0.000 0.493 35 K N 0.901 121.136 120.400 -0.275 0.000 2.367 35 K HA 0.238 4.558 4.320 -0.001 0.000 0.194 35 K C 0.882 177.373 176.600 -0.182 0.000 1.027 35 K CA -0.073 55.880 56.287 -0.556 0.000 1.075 35 K CB 0.400 32.488 32.500 -0.688 0.000 0.845 35 K HN 0.446 nan 8.250 nan 0.000 0.529 36 S N 1.604 117.284 115.700 -0.034 0.000 2.585 36 S HA 0.117 4.586 4.470 -0.001 0.000 0.273 36 S C -1.706 173.003 174.600 0.182 0.000 1.339 36 S CA -1.415 56.822 58.200 0.062 0.000 1.028 36 S CB 0.722 63.957 63.200 0.059 0.000 0.906 36 S HN -0.010 nan 8.310 nan 0.000 0.528 37 P HA 0.093 nan 4.420 nan 0.000 0.245 37 P C 0.111 177.615 177.300 0.340 0.000 1.206 37 P CA 0.097 63.327 63.100 0.218 0.000 0.781 37 P CB -0.006 31.763 31.700 0.115 0.000 0.994 38 S N 0.743 116.579 115.700 0.227 0.000 2.414 38 S HA 0.142 4.611 4.470 -0.001 0.000 0.290 38 S C 1.146 175.746 174.600 -0.001 0.000 1.160 38 S CA -0.623 57.645 58.200 0.113 0.000 1.069 38 S CB -0.375 62.854 63.200 0.049 0.000 1.012 38 S HN -0.084 nan 8.310 nan 0.000 0.510 39 L N 6.128 127.289 121.223 -0.103 0.000 2.261 39 L HA -0.043 4.296 4.340 -0.001 0.000 0.216 39 L C 1.851 178.560 176.870 -0.269 0.000 1.114 39 L CA 1.744 56.324 54.840 -0.434 0.000 0.777 39 L CB -0.369 41.514 42.059 -0.294 0.000 0.910 39 L HN 0.652 nan 8.230 nan 0.000 0.440 40 N N -0.276 118.348 118.700 -0.126 0.000 2.300 40 N HA -0.057 4.682 4.740 -0.001 0.000 0.179 40 N C 1.813 177.277 175.510 -0.076 0.000 1.016 40 N CA 1.181 54.180 53.050 -0.085 0.000 0.876 40 N CB -0.084 38.374 38.487 -0.049 0.000 0.979 40 N HN 0.508 nan 8.380 nan 0.000 0.432 41 A N 1.345 124.127 122.820 -0.062 0.000 1.902 41 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 41 A C 2.379 179.927 177.584 -0.059 0.000 1.181 41 A CA 1.785 53.798 52.037 -0.038 0.000 0.623 41 A CB -0.598 18.401 19.000 -0.003 0.000 0.818 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 A N -0.347 122.396 122.820 -0.128 0.000 1.898 42 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 42 A C 2.089 179.605 177.584 -0.113 0.000 1.181 42 A CA 1.829 53.780 52.037 -0.143 0.000 0.620 42 A CB -0.373 18.445 19.000 -0.302 0.000 0.819 42 A HN 0.502 nan 8.150 nan 0.000 0.442 43 K N -0.361 119.960 120.400 -0.133 0.000 2.148 43 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 43 K C 2.416 178.989 176.600 -0.044 0.000 1.050 43 K CA 1.223 57.461 56.287 -0.081 0.000 0.942 43 K CB -0.173 32.280 32.500 -0.079 0.000 0.724 43 K HN 0.436 nan 8.250 nan 0.000 0.446 44 S N 0.789 116.463 115.700 -0.042 0.000 2.348 44 S HA -0.170 4.300 4.470 -0.001 0.000 0.221 44 S C 1.798 176.391 174.600 -0.011 0.000 1.033 44 S CA 1.240 59.426 58.200 -0.024 0.000 1.010 44 S CB -0.127 63.059 63.200 -0.023 0.000 0.891 44 S HN 0.202 nan 8.310 nan 0.000 0.442 45 E N 0.832 121.027 120.200 -0.009 0.000 2.085 45 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 45 E C 2.084 178.700 176.600 0.026 0.000 0.994 45 E CA 0.923 57.330 56.400 0.011 0.000 0.801 45 E CB -0.656 29.052 29.700 0.014 0.000 0.743 45 E HN 0.482 nan 8.360 nan 0.000 0.453 46 L N 1.851 123.083 121.223 0.016 0.000 2.017 46 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 46 L C 1.581 178.456 176.870 0.008 0.000 1.073 46 L CA 1.945 56.798 54.840 0.021 0.000 0.745 46 L CB -0.494 41.570 42.059 0.008 0.000 0.894 46 L HN -0.069 nan 8.230 nan 0.000 0.432 47 D N -0.351 120.049 120.400 -0.001 0.000 2.117 47 D HA -0.234 4.405 4.640 -0.001 0.000 0.197 47 D C 2.096 178.395 176.300 -0.000 0.000 0.987 47 D CA 1.488 55.486 54.000 -0.003 0.000 0.829 47 D CB -0.085 40.711 40.800 -0.006 0.000 0.961 47 D HN 0.433 nan 8.370 nan 0.000 0.460 48 K N 0.923 121.324 120.400 0.003 0.000 2.057 48 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 48 K C 1.994 178.598 176.600 0.008 0.000 1.049 48 K CA 1.418 57.708 56.287 0.006 0.000 0.931 48 K CB -0.033 32.472 32.500 0.009 0.000 0.714 48 K HN 0.018 nan 8.250 nan 0.000 0.440 49 A N 0.905 123.732 122.820 0.012 0.000 1.930 49 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 49 A C 1.981 179.552 177.584 -0.021 0.000 1.175 49 A CA 1.117 53.155 52.037 0.002 0.000 0.627 49 A CB -0.290 18.712 19.000 0.003 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.514 119.046 120.570 -0.017 0.000 2.703 50 I HA 0.101 4.270 4.170 -0.001 0.000 0.259 50 I C 1.710 177.821 176.117 -0.010 0.000 1.151 50 I CA 1.465 62.754 61.300 -0.018 0.000 1.470 50 I CB -1.294 36.699 38.000 -0.013 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.914 111.710 108.800 -0.006 0.000 2.164 51 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.212 51 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.212 51 G C 0.291 175.189 174.900 -0.003 0.000 1.031 51 G CA 0.324 45.421 45.100 -0.004 0.000 0.730 51 G HN 0.623 nan 8.290 nan 0.000 0.501 52 R N -2.177 118.321 120.500 -0.003 0.000 2.828 52 R HA 0.317 4.656 4.340 -0.001 0.000 0.280 52 R C -1.672 174.625 176.300 -0.003 0.000 1.020 52 R CA -0.934 55.164 56.100 -0.003 0.000 0.855 52 R CB -0.194 30.105 30.300 -0.002 0.000 1.278 52 R HN 0.003 nan 8.270 nan 0.000 0.495 53 N N 0.532 119.230 118.700 -0.003 0.000 2.399 53 N HA 0.204 4.944 4.740 -0.001 0.000 0.259 53 N C -0.011 175.497 175.510 -0.003 0.000 1.160 53 N CA -0.238 52.809 53.050 -0.004 0.000 0.946 53 N CB 0.770 39.254 38.487 -0.005 0.000 1.156 53 N HN 0.506 nan 8.380 nan 0.000 0.489 54 C N 1.002 120.299 119.300 -0.004 0.000 2.527 54 C HA 0.192 4.652 4.460 -0.001 0.000 0.280 54 C C 1.114 176.103 174.990 -0.001 0.000 1.353 54 C CA -0.266 58.751 59.018 -0.001 0.000 1.749 54 C CB -1.229 26.512 27.740 0.001 0.000 2.088 54 C HN 0.910 nan 8.230 nan 0.000 0.508 55 N N -0.145 118.551 118.700 -0.007 0.000 2.758 55 N HA -0.129 4.611 4.740 -0.001 0.000 0.248 55 N C 0.726 176.232 175.510 -0.006 0.000 1.076 55 N CA 1.352 54.397 53.050 -0.009 0.000 0.696 55 N CB -1.305 37.180 38.487 -0.005 0.000 0.979 55 N HN 0.867 nan 8.380 nan 0.000 0.550 56 G N -2.634 106.161 108.800 -0.010 0.000 2.175 56 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.265 56 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.265 56 G C -0.007 174.906 174.900 0.021 0.000 0.979 56 G CA 0.627 45.725 45.100 -0.003 0.000 0.663 56 G HN 0.921 nan 8.290 nan 0.000 0.533 57 V N 1.500 121.426 119.914 0.020 0.000 2.656 57 V HA 0.804 4.923 4.120 -0.001 0.000 0.307 57 V C 0.481 176.590 176.094 0.025 0.000 1.051 57 V CA -0.432 61.886 62.300 0.029 0.000 0.893 57 V CB 1.928 33.765 31.823 0.023 0.000 0.999 57 V HN 0.696 nan 8.190 nan 0.000 0.426 58 I N 0.555 121.145 120.570 0.033 0.000 3.206 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.313 58 I C 0.163 176.294 176.117 0.024 0.000 1.103 58 I CA -0.679 60.636 61.300 0.025 0.000 0.985 58 I CB 2.479 40.495 38.000 0.027 0.000 1.240 58 I HN 0.656 nan 8.210 nan 0.000 0.464 59 T N -1.468 113.097 114.554 0.018 0.000 2.912 59 T HA 0.318 4.667 4.350 -0.001 0.000 0.280 59 T C 0.742 175.454 174.700 0.020 0.000 0.989 59 T CA -0.572 61.538 62.100 0.016 0.000 0.995 59 T CB 1.788 70.662 68.868 0.011 0.000 1.077 59 T HN 0.849 nan 8.240 nan 0.000 0.531 60 K N 0.282 120.693 120.400 0.018 0.000 2.063 60 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 60 K C 1.533 178.148 176.600 0.027 0.000 1.048 60 K CA 1.968 58.267 56.287 0.020 0.000 0.928 60 K CB -0.315 32.193 32.500 0.013 0.000 0.713 60 K HN 0.666 nan 8.250 nan 0.000 0.442 61 D N 0.401 120.813 120.400 0.019 0.000 2.144 61 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 61 D C 1.704 178.019 176.300 0.025 0.000 0.978 61 D CA 1.069 55.080 54.000 0.019 0.000 0.833 61 D CB 0.032 40.837 40.800 0.008 0.000 0.961 61 D HN 0.400 nan 8.370 nan 0.000 0.470 62 E N 0.918 121.130 120.200 0.020 0.000 2.051 62 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 62 E C 2.205 178.821 176.600 0.026 0.000 0.991 62 E CA 0.836 57.245 56.400 0.015 0.000 0.799 62 E CB -0.009 29.697 29.700 0.009 0.000 0.748 62 E HN 0.160 nan 8.360 nan 0.000 0.449 63 A N 1.208 124.052 122.820 0.040 0.000 1.902 63 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 63 A C 1.888 179.542 177.584 0.117 0.000 1.181 63 A CA 1.494 53.568 52.037 0.062 0.000 0.623 63 A CB -0.379 18.653 19.000 0.054 0.000 0.818 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.723 119.547 120.200 0.118 0.000 2.152 64 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 64 E C 2.032 178.737 176.600 0.175 0.000 0.983 64 E CA 1.186 57.699 56.400 0.189 0.000 0.818 64 E CB -0.042 29.726 29.700 0.113 0.000 0.758 64 E HN 0.663 nan 8.360 nan 0.000 0.467 65 K N 0.852 121.310 120.400 0.098 0.000 2.025 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 65 K C 2.027 178.681 176.600 0.091 0.000 1.049 65 K CA 0.784 57.112 56.287 0.068 0.000 0.933 65 K CB -0.000 32.516 32.500 0.027 0.000 0.714 65 K HN 0.046 nan 8.250 nan 0.000 0.438 66 L N 0.328 121.592 121.223 0.067 0.000 2.042 66 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 66 L C 2.432 179.446 176.870 0.240 0.000 1.076 66 L CA 1.044 55.895 54.840 0.018 0.000 0.749 66 L CB -0.526 41.433 42.059 -0.166 0.000 0.893 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.322 121.357 119.950 0.142 0.000 2.134 67 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 67 F C 2.437 178.435 175.800 0.331 0.000 1.097 67 F CA 1.428 59.593 58.000 0.277 0.000 1.264 67 F CB -0.564 38.586 39.000 0.250 0.000 1.001 67 F HN 0.119 nan 8.300 nan 0.000 0.479 68 N N 0.501 119.345 118.700 0.241 0.000 2.084 68 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 68 N C 1.847 177.444 175.510 0.146 0.000 1.030 68 N CA 1.617 54.752 53.050 0.141 0.000 0.849 68 N CB -0.566 37.951 38.487 0.049 0.000 1.012 68 N HN 0.508 nan 8.380 nan 0.000 0.423 69 Q N 0.177 120.059 119.800 0.138 0.000 2.224 69 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 69 Q C 0.872 176.960 176.000 0.146 0.000 0.970 69 Q CA 0.863 56.733 55.803 0.112 0.000 0.865 69 Q CB 0.068 28.858 28.738 0.087 0.000 0.922 69 Q HN 0.320 nan 8.270 nan 0.000 0.445 70 D N -0.191 120.350 120.400 0.235 0.000 2.183 70 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 70 D C 1.884 178.347 176.300 0.271 0.000 0.969 70 D CA 0.643 54.802 54.000 0.265 0.000 0.842 70 D CB 0.112 41.155 40.800 0.405 0.000 0.957 70 D HN 0.029 nan 8.370 nan 0.000 0.484 71 V N 0.892 120.941 119.914 0.224 0.000 2.358 71 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 71 V C 2.044 178.159 176.094 0.035 0.000 1.047 71 V CA 1.590 63.925 62.300 0.058 0.000 1.035 71 V CB -0.323 31.296 31.823 -0.339 0.000 0.658 71 V HN 0.046 nan 8.190 nan 0.000 0.452 72 D N 0.193 120.626 120.400 0.056 0.000 2.104 72 D HA -0.169 4.470 4.640 -0.001 0.000 0.194 72 D C 2.157 178.473 176.300 0.026 0.000 0.994 72 D CA 1.650 55.674 54.000 0.040 0.000 0.830 72 D CB -0.184 40.648 40.800 0.054 0.000 0.959 72 D HN 0.380 nan 8.370 nan 0.000 0.452 73 A N 0.405 123.251 122.820 0.044 0.000 1.902 73 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 73 A C 2.326 179.913 177.584 0.004 0.000 1.181 73 A CA 2.331 54.382 52.037 0.023 0.000 0.623 73 A CB -1.028 17.990 19.000 0.030 0.000 0.818 73 A HN 0.295 nan 8.150 nan 0.000 0.443 74 A N -0.436 122.402 122.820 0.030 0.000 1.865 74 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 74 A C 2.238 179.797 177.584 -0.042 0.000 1.191 74 A CA 1.993 54.041 52.037 0.019 0.000 0.623 74 A CB -1.142 17.923 19.000 0.108 0.000 0.826 74 A HN 0.465 nan 8.150 nan 0.000 0.444 75 V N -0.183 119.698 119.914 -0.056 0.000 2.332 75 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 75 V C 2.657 178.658 176.094 -0.155 0.000 1.055 75 V CA 2.417 64.636 62.300 -0.136 0.000 1.038 75 V CB -0.847 30.923 31.823 -0.088 0.000 0.651 75 V HN 0.523 nan 8.190 nan 0.000 0.450 76 R N -0.047 120.404 120.500 -0.083 0.000 2.075 76 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 76 R C 2.494 178.749 176.300 -0.074 0.000 1.126 76 R CA 1.371 57.430 56.100 -0.068 0.000 0.963 76 R CB -0.811 29.469 30.300 -0.033 0.000 0.858 76 R HN 0.601 nan 8.270 nan 0.000 0.435 77 G N 0.861 109.622 108.800 -0.065 0.000 2.442 77 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 77 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 77 G C 1.403 176.251 174.900 -0.086 0.000 1.141 77 G CA 0.650 45.714 45.100 -0.060 0.000 0.763 77 G HN 0.192 nan 8.290 nan 0.000 0.554 78 I N 0.356 120.843 120.570 -0.139 0.000 2.179 78 I HA -0.117 4.052 4.170 -0.001 0.000 0.242 78 I C 2.542 178.553 176.117 -0.176 0.000 1.088 78 I CA 0.800 61.985 61.300 -0.191 0.000 1.357 78 I CB -0.105 37.656 38.000 -0.397 0.000 1.051 78 I HN 0.118 nan 8.210 nan 0.000 0.409 79 L N -0.021 121.086 121.223 -0.193 0.000 2.362 79 L HA -0.110 4.229 4.340 -0.001 0.000 0.219 79 L C 2.380 179.213 176.870 -0.061 0.000 1.134 79 L CA 0.863 55.628 54.840 -0.124 0.000 0.807 79 L CB -0.544 41.449 42.059 -0.109 0.000 0.927 79 L HN 0.202 nan 8.230 nan 0.000 0.447 80 R N -0.608 119.857 120.500 -0.059 0.000 2.246 80 R HA 0.054 4.393 4.340 -0.001 0.000 0.199 80 R C 0.701 176.985 176.300 -0.027 0.000 0.984 80 R CA -0.079 56.001 56.100 -0.034 0.000 1.015 80 R CB -0.160 30.122 30.300 -0.030 0.000 0.930 80 R HN 0.217 nan 8.270 nan 0.000 0.475 81 N N 1.020 119.700 118.700 -0.033 0.000 2.488 81 N HA 0.077 4.817 4.740 -0.001 0.000 0.274 81 N C 0.361 175.867 175.510 -0.006 0.000 1.111 81 N CA 0.086 53.125 53.050 -0.018 0.000 0.974 81 N CB 1.700 40.174 38.487 -0.021 0.000 1.089 81 N HN 0.045 nan 8.380 nan 0.000 0.465 82 A N 3.994 126.814 122.820 0.000 0.000 2.016 82 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 82 A C 1.947 179.539 177.584 0.014 0.000 1.162 82 A CA 1.101 53.142 52.037 0.007 0.000 0.662 82 A CB -0.060 18.943 19.000 0.005 0.000 0.812 82 A HN 0.671 nan 8.150 nan 0.000 0.450 83 K N -0.318 120.089 120.400 0.013 0.000 2.116 83 K HA 0.209 4.528 4.320 -0.001 0.000 0.203 83 K C 1.732 178.350 176.600 0.029 0.000 1.052 83 K CA 0.738 57.036 56.287 0.018 0.000 0.952 83 K CB -0.207 32.302 32.500 0.015 0.000 0.729 83 K HN 0.458 nan 8.250 nan 0.000 0.446 84 L N 0.131 121.371 121.223 0.028 0.000 2.049 84 L HA -0.060 4.279 4.340 -0.001 0.000 0.203 84 L C 2.370 179.286 176.870 0.077 0.000 1.074 84 L CA 1.075 55.941 54.840 0.043 0.000 0.749 84 L CB -0.513 41.551 42.059 0.009 0.000 0.907 84 L HN 0.176 nan 8.230 nan 0.000 0.439 85 K N 0.418 120.848 120.400 0.050 0.000 2.077 85 K HA -0.209 4.111 4.320 -0.001 0.000 0.213 85 K C -0.509 176.174 176.600 0.138 0.000 1.051 85 K CA 2.117 58.452 56.287 0.080 0.000 0.929 85 K CB -0.827 31.696 32.500 0.039 0.000 0.715 85 K HN 0.211 nan 8.250 nan 0.000 0.451 86 P HA -0.097 nan 4.420 nan 0.000 0.218 86 P C 1.415 178.771 177.300 0.093 0.000 1.149 86 P CA 0.981 64.130 63.100 0.081 0.000 0.817 86 P CB 0.013 31.742 31.700 0.049 0.000 0.785 87 V N -1.087 118.892 119.914 0.110 0.000 2.323 87 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 87 V C 2.516 178.700 176.094 0.149 0.000 1.041 87 V CA 1.557 63.923 62.300 0.110 0.000 1.025 87 V CB -1.641 30.239 31.823 0.096 0.000 0.656 87 V HN -0.037 nan 8.190 nan 0.000 0.451 88 Y N 1.780 122.113 120.300 0.055 0.000 2.128 88 Y HA -0.270 4.279 4.550 -0.003 0.000 0.284 88 Y C 2.293 178.226 175.900 0.055 0.000 1.154 88 Y CA 2.136 60.273 58.100 0.061 0.000 1.149 88 Y CB -0.373 38.113 38.460 0.043 0.000 0.976 88 Y HN 0.305 nan 8.280 nan 0.000 0.505 89 D N -0.961 119.541 120.400 0.171 0.000 2.310 89 D HA -0.122 4.517 4.640 -0.001 0.000 0.212 89 D C 2.281 178.581 176.300 0.000 0.000 0.965 89 D CA 1.332 55.371 54.000 0.064 0.000 0.879 89 D CB -0.364 40.503 40.800 0.111 0.000 0.921 89 D HN 0.490 nan 8.370 nan 0.000 0.510 90 S N -0.675 115.037 115.700 0.020 0.000 2.522 90 S HA 0.034 4.503 4.470 -0.001 0.000 0.227 90 S C 0.971 175.589 174.600 0.031 0.000 0.986 90 S CA -0.114 58.101 58.200 0.026 0.000 0.929 90 S CB -0.110 63.114 63.200 0.041 0.000 0.769 90 S HN 0.085 nan 8.310 nan 0.000 0.529 91 L N 2.680 123.890 121.223 -0.021 0.000 2.416 91 L HA 0.408 4.747 4.340 -0.001 0.000 0.262 91 L C 0.635 177.459 176.870 -0.077 0.000 1.093 91 L CA -1.012 53.827 54.840 -0.001 0.000 0.801 91 L CB 0.461 42.475 42.059 -0.074 0.000 1.191 91 L HN 0.332 nan 8.230 nan 0.000 0.459 92 D N 0.677 121.038 120.400 -0.064 0.000 2.433 92 D HA 0.112 4.751 4.640 -0.001 0.000 0.255 92 D C 0.758 176.966 176.300 -0.154 0.000 1.226 92 D CA -0.153 53.789 54.000 -0.096 0.000 1.015 92 D CB 1.294 42.035 40.800 -0.098 0.000 1.091 92 D HN 0.554 nan 8.370 nan 0.000 0.527 93 A N 0.314 123.059 122.820 -0.125 0.000 1.933 93 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 93 A C 2.374 179.864 177.584 -0.156 0.000 1.175 93 A CA 1.527 53.498 52.037 -0.109 0.000 0.628 93 A CB -0.881 18.097 19.000 -0.036 0.000 0.814 93 A HN 0.420 nan 8.150 nan 0.000 0.444 94 V N 0.025 119.781 119.914 -0.264 0.000 2.270 94 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 94 V C 2.588 178.376 176.094 -0.510 0.000 1.043 94 V CA 2.117 64.108 62.300 -0.515 0.000 1.014 94 V CB -0.839 30.555 31.823 -0.715 0.000 0.645 94 V HN 0.522 nan 8.190 nan 0.000 0.447 95 R N -0.150 120.106 120.500 -0.407 0.000 2.127 95 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 95 R C 2.486 178.636 176.300 -0.250 0.000 1.134 95 R CA 1.341 57.237 56.100 -0.340 0.000 0.975 95 R CB -0.388 29.794 30.300 -0.197 0.000 0.865 95 R HN 0.476 nan 8.270 nan 0.000 0.447 96 R N -0.111 120.250 120.500 -0.232 0.000 2.120 96 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 96 R C 2.314 178.571 176.300 -0.073 0.000 1.123 96 R CA 1.316 57.291 56.100 -0.209 0.000 0.975 96 R CB -0.305 29.790 30.300 -0.343 0.000 0.866 96 R HN 0.273 nan 8.270 nan 0.000 0.446 97 C N -0.294 118.920 119.300 -0.144 0.000 2.435 97 C HA 0.009 4.468 4.460 -0.001 0.000 0.279 97 C C 2.836 177.725 174.990 -0.168 0.000 1.321 97 C CA 0.597 59.565 59.018 -0.084 0.000 1.752 97 C CB -0.770 26.989 27.740 0.033 0.000 1.959 97 C HN 0.569 nan 8.230 nan 0.000 0.500 98 A N 0.543 123.138 122.820 -0.374 0.000 1.972 98 A HA 0.096 4.415 4.320 -0.001 0.000 0.219 98 A C 2.333 179.684 177.584 -0.388 0.000 1.169 98 A CA 1.894 53.574 52.037 -0.596 0.000 0.635 98 A CB -0.682 17.506 19.000 -1.355 0.000 0.810 98 A HN 0.553 nan 8.150 nan 0.000 0.446 99 A N 0.119 122.887 122.820 -0.086 0.000 1.898 99 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 99 A C 2.080 179.743 177.584 0.131 0.000 1.181 99 A CA 1.452 53.625 52.037 0.227 0.000 0.620 99 A CB -0.586 18.643 19.000 0.382 0.000 0.819 99 A HN 0.487 nan 8.150 nan 0.000 0.442 100 I N 0.055 120.689 120.570 0.106 0.000 2.226 100 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 100 I C 2.504 178.662 176.117 0.069 0.000 1.100 100 I CA 1.395 62.736 61.300 0.069 0.000 1.374 100 I CB -0.451 37.567 38.000 0.031 0.000 1.057 100 I HN 0.408 nan 8.210 nan 0.000 0.413 101 N N 0.938 119.651 118.700 0.022 0.000 2.084 101 N HA -0.257 4.482 4.740 -0.001 0.000 0.190 101 N C 1.917 177.509 175.510 0.136 0.000 1.030 101 N CA 1.660 54.743 53.050 0.056 0.000 0.849 101 N CB -0.107 38.406 38.487 0.042 0.000 1.012 101 N HN 0.434 nan 8.380 nan 0.000 0.423 102 Q N 0.156 119.995 119.800 0.066 0.000 2.084 102 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 102 Q C 2.034 178.005 176.000 -0.049 0.000 0.978 102 Q CA 1.281 57.047 55.803 -0.061 0.000 0.844 102 Q CB 0.154 28.756 28.738 -0.227 0.000 0.898 102 Q HN 0.161 nan 8.270 nan 0.000 0.426 103 V N 0.468 120.389 119.914 0.011 0.000 2.427 103 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 103 V C 1.901 178.049 176.094 0.090 0.000 1.051 103 V CA 1.758 64.069 62.300 0.017 0.000 1.048 103 V CB -0.620 31.216 31.823 0.022 0.000 0.666 103 V HN 0.436 nan 8.190 nan 0.000 0.456 104 F N 0.489 120.439 119.950 -0.001 0.000 2.134 104 F HA -0.229 4.296 4.527 -0.002 0.000 0.299 104 F C 2.552 178.384 175.800 0.053 0.000 1.097 104 F CA 2.280 60.301 58.000 0.037 0.000 1.264 104 F CB -0.062 38.979 39.000 0.068 0.000 1.001 104 F HN 0.117 nan 8.300 nan 0.000 0.479 105 Q N 0.094 120.100 119.800 0.345 0.000 2.083 105 Q HA -0.175 4.164 4.340 -0.001 0.000 0.198 105 Q C 2.006 178.068 176.000 0.103 0.000 0.969 105 Q CA 1.933 57.889 55.803 0.254 0.000 0.838 105 Q CB -0.059 28.856 28.738 0.294 0.000 0.900 105 Q HN 0.636 nan 8.270 nan 0.000 0.436 106 M N -2.658 116.962 119.600 0.033 0.000 2.308 106 M HA 0.383 4.862 4.480 -0.001 0.000 0.269 106 M C 0.483 176.773 176.300 -0.017 0.000 1.040 106 M CA 0.581 55.884 55.300 0.005 0.000 1.024 106 M CB 1.267 33.847 32.600 -0.034 0.000 1.465 106 M HN 0.083 nan 8.290 nan 0.000 0.517 107 G N 2.813 111.592 108.800 -0.036 0.000 2.733 107 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.686 107 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.686 107 G C 0.035 174.914 174.900 -0.034 0.000 1.373 107 G CA 0.088 45.162 45.100 -0.043 0.000 0.838 107 G HN 0.730 nan 8.290 nan 0.000 0.588 108 E N -0.608 119.573 120.200 -0.031 0.000 2.338 108 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 108 E C 2.094 178.689 176.600 -0.008 0.000 1.007 108 E CA 2.110 58.496 56.400 -0.024 0.000 0.849 108 E CB -0.286 29.397 29.700 -0.029 0.000 0.774 108 E HN 0.875 nan 8.360 nan 0.000 0.506 109 T N -1.931 112.619 114.554 -0.006 0.000 2.735 109 T HA 0.052 4.401 4.350 -0.001 0.000 0.256 109 T C 2.179 176.899 174.700 0.033 0.000 1.042 109 T CA 0.909 63.014 62.100 0.009 0.000 1.147 109 T CB -1.044 67.825 68.868 0.001 0.000 0.865 109 T HN 0.211 nan 8.240 nan 0.000 0.421 110 G N 0.979 109.799 108.800 0.034 0.000 2.469 110 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.220 110 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.220 110 G C 1.627 176.608 174.900 0.135 0.000 1.136 110 G CA 1.073 46.218 45.100 0.076 0.000 0.759 110 G HN 0.488 nan 8.290 nan 0.000 0.562 111 V N 1.100 121.043 119.914 0.047 0.000 2.871 111 V HA 0.054 4.173 4.120 -0.001 0.000 0.256 111 V C 3.135 179.311 176.094 0.136 0.000 1.082 111 V CA 1.385 63.705 62.300 0.034 0.000 1.105 111 V CB -0.241 31.529 31.823 -0.088 0.000 0.713 111 V HN 0.467 nan 8.190 nan 0.000 0.473 112 A N 0.693 123.568 122.820 0.092 0.000 2.070 112 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 112 A C 2.246 179.881 177.584 0.086 0.000 1.159 112 A CA 1.554 53.635 52.037 0.073 0.000 0.656 112 A CB -0.751 18.271 19.000 0.036 0.000 0.800 112 A HN 0.540 nan 8.150 nan 0.000 0.453 113 G N -2.269 106.596 108.800 0.108 0.000 2.848 113 G HA2 0.085 4.044 3.960 -0.001 0.000 0.208 113 G HA3 0.085 4.044 3.960 -0.001 0.000 0.208 113 G C 0.648 175.494 174.900 -0.090 0.000 1.152 113 G CA 0.157 45.263 45.100 0.010 0.000 0.789 113 G HN 0.423 nan 8.290 nan 0.000 0.531 114 F N 1.309 121.235 119.950 -0.041 0.000 2.664 114 F HA 0.165 4.691 4.527 -0.003 0.000 0.301 114 F C 2.309 178.080 175.800 -0.048 0.000 1.126 114 F CA 0.050 58.019 58.000 -0.051 0.000 1.373 114 F CB -0.112 38.834 39.000 -0.091 0.000 1.042 114 F HN -0.022 nan 8.300 nan 0.000 0.535 115 T N -0.441 114.147 114.554 0.058 0.000 2.680 115 T HA -0.275 4.075 4.350 -0.001 0.000 0.268 115 T C 1.970 176.677 174.700 0.011 0.000 1.033 115 T CA 1.830 63.947 62.100 0.029 0.000 1.152 115 T CB -0.181 68.688 68.868 0.000 0.000 0.859 115 T HN 0.271 nan 8.240 nan 0.000 0.452 116 N N 0.834 119.529 118.700 -0.009 0.000 2.120 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.188 116 N C 2.204 177.711 175.510 -0.005 0.000 1.024 116 N CA 1.131 54.171 53.050 -0.017 0.000 0.852 116 N CB -0.516 37.950 38.487 -0.036 0.000 1.003 116 N HN 0.306 nan 8.380 nan 0.000 0.424 117 S N 1.093 116.809 115.700 0.026 0.000 2.402 117 S HA 0.059 4.528 4.470 -0.001 0.000 0.229 117 S C 2.126 176.717 174.600 -0.014 0.000 1.021 117 S CA 0.448 58.665 58.200 0.028 0.000 0.974 117 S CB -0.139 63.135 63.200 0.123 0.000 0.800 117 S HN 0.237 nan 8.310 nan 0.000 0.484 118 L N 0.861 122.090 121.223 0.010 0.000 2.083 118 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 118 L C 2.705 179.563 176.870 -0.020 0.000 1.083 118 L CA 0.931 55.766 54.840 -0.010 0.000 0.752 118 L CB -0.399 41.671 42.059 0.020 0.000 0.899 118 L HN 0.125 nan 8.230 nan 0.000 0.433 119 R N -0.154 120.334 120.500 -0.020 0.000 2.096 119 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 119 R C 2.143 178.406 176.300 -0.062 0.000 1.127 119 R CA 1.423 57.503 56.100 -0.034 0.000 0.968 119 R CB -0.669 29.612 30.300 -0.032 0.000 0.861 119 R HN 0.409 nan 8.270 nan 0.000 0.440 120 M N 0.027 119.589 119.600 -0.065 0.000 2.175 120 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 120 M C 2.190 178.404 176.300 -0.145 0.000 1.063 120 M CA 1.329 56.569 55.300 -0.099 0.000 1.119 120 M CB -0.265 32.291 32.600 -0.073 0.000 1.377 120 M HN 0.008 nan 8.290 nan 0.000 0.415 121 L N -0.321 120.848 121.223 -0.089 0.000 2.046 121 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 121 L C 2.627 179.441 176.870 -0.093 0.000 1.077 121 L CA 1.382 56.199 54.840 -0.038 0.000 0.747 121 L CB -0.620 41.446 42.059 0.012 0.000 0.896 121 L HN 0.403 nan 8.230 nan 0.000 0.432 122 Q N -0.234 119.526 119.800 -0.066 0.000 2.170 122 Q HA -0.232 4.107 4.340 -0.001 0.000 0.203 122 Q C 2.063 177.984 176.000 -0.131 0.000 0.976 122 Q CA 1.310 57.079 55.803 -0.057 0.000 0.858 122 Q CB 0.119 28.837 28.738 -0.033 0.000 0.907 122 Q HN 0.529 nan 8.270 nan 0.000 0.433 123 Q N -0.211 119.479 119.800 -0.183 0.000 2.472 123 Q HA -0.034 4.306 4.340 -0.001 0.000 0.208 123 Q C -0.295 175.475 176.000 -0.382 0.000 0.958 123 Q CA 0.399 56.070 55.803 -0.219 0.000 0.932 123 Q CB 0.409 29.040 28.738 -0.179 0.000 1.007 123 Q HN 0.233 nan 8.270 nan 0.000 0.508 124 K N -0.015 119.991 120.400 -0.657 0.000 3.230 124 K HA -0.180 4.139 4.320 -0.001 0.000 0.285 124 K C -0.685 175.094 176.600 -1.367 0.000 1.196 124 K CA 0.560 56.003 56.287 -1.407 0.000 0.838 124 K CB -1.407 30.571 32.500 -0.870 0.000 1.262 124 K HN 0.256 nan 8.250 nan 0.000 0.492 125 R N 0.432 120.457 120.500 -0.792 0.000 3.235 125 R HA 0.109 4.449 4.340 -0.001 0.000 0.232 125 R C 0.786 176.951 176.300 -0.225 0.000 1.475 125 R CA -0.325 55.517 56.100 -0.431 0.000 1.405 125 R CB -0.224 29.936 30.300 -0.233 0.000 1.266 125 R HN 0.266 nan 8.270 nan 0.000 0.650 126 W N 0.981 122.281 121.300 0.001 0.000 2.332 126 W HA -0.182 4.478 4.660 0.000 0.000 0.321 126 W C 1.240 177.768 176.519 0.015 0.000 1.219 126 W CA 0.478 57.831 57.345 0.013 0.000 1.277 126 W CB -0.108 29.367 29.460 0.026 0.000 1.161 126 W HN 0.368 nan 8.180 nan 0.000 0.476 127 D N 0.269 120.816 120.400 0.245 0.000 2.144 127 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 127 D C 1.801 178.154 176.300 0.088 0.000 0.984 127 D CA 1.581 55.666 54.000 0.142 0.000 0.834 127 D CB -0.544 40.318 40.800 0.103 0.000 0.955 127 D HN 0.331 nan 8.370 nan 0.000 0.465 128 E N 0.629 120.861 120.200 0.053 0.000 2.047 128 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 128 E C 2.162 178.779 176.600 0.028 0.000 0.987 128 E CA 1.008 57.420 56.400 0.019 0.000 0.799 128 E CB -0.136 29.553 29.700 -0.018 0.000 0.752 128 E HN 0.221 nan 8.360 nan 0.000 0.449 129 A N 1.765 124.612 122.820 0.045 0.000 1.908 129 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 129 A C 2.435 180.062 177.584 0.070 0.000 1.181 129 A CA 1.848 53.911 52.037 0.043 0.000 0.627 129 A CB -0.724 18.309 19.000 0.055 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.445 130 A N -0.747 122.138 122.820 0.109 0.000 1.902 130 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 130 A C 2.257 179.875 177.584 0.057 0.000 1.181 130 A CA 1.820 53.928 52.037 0.118 0.000 0.623 130 A CB -0.928 18.152 19.000 0.135 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 V N 1.014 120.946 119.914 0.030 0.000 2.307 131 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 131 V C 2.495 178.578 176.094 -0.018 0.000 1.045 131 V CA 2.111 64.402 62.300 -0.014 0.000 1.024 131 V CB -0.882 30.936 31.823 -0.009 0.000 0.651 131 V HN 0.740 nan 8.190 nan 0.000 0.449 132 N N 0.151 118.858 118.700 0.012 0.000 2.120 132 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 132 N C 1.886 177.438 175.510 0.070 0.000 1.024 132 N CA 1.391 54.451 53.050 0.016 0.000 0.852 132 N CB -0.078 38.420 38.487 0.018 0.000 1.003 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.689 121.998 121.223 0.144 0.000 2.191 133 L HA -0.109 4.230 4.340 -0.001 0.000 0.212 133 L C 2.446 179.515 176.870 0.331 0.000 1.103 133 L CA 1.010 56.060 54.840 0.350 0.000 0.769 133 L CB -0.304 41.986 42.059 0.385 0.000 0.908 133 L HN 0.188 nan 8.230 nan 0.000 0.438 134 A N -0.504 122.315 122.820 -0.002 0.000 2.067 134 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 134 A C 1.310 178.731 177.584 -0.272 0.000 1.156 134 A CA 0.579 52.345 52.037 -0.451 0.000 0.683 134 A CB -0.174 18.322 19.000 -0.840 0.000 0.808 134 A HN 0.249 nan 8.150 nan 0.000 0.455 135 K N 1.920 122.275 120.400 -0.074 0.000 2.480 135 K HA 0.228 4.547 4.320 -0.001 0.000 0.241 135 K C -0.602 176.019 176.600 0.036 0.000 1.261 135 K CA 0.284 56.556 56.287 -0.024 0.000 1.193 135 K CB -0.302 32.175 32.500 -0.038 0.000 1.598 135 K HN 0.515 nan 8.250 nan 0.000 0.278 136 S N -1.166 114.619 115.700 0.141 0.000 2.565 136 S HA 0.265 4.734 4.470 -0.001 0.000 0.269 136 S C 0.508 175.272 174.600 0.273 0.000 1.153 136 S CA -1.173 57.138 58.200 0.185 0.000 0.835 136 S CB 1.957 65.364 63.200 0.345 0.000 1.122 136 S HN 0.452 nan 8.310 nan 0.000 0.462 137 R N -0.250 120.388 120.500 0.231 0.000 2.096 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.819 178.310 176.300 0.318 0.000 1.127 137 R CA 2.000 58.235 56.100 0.225 0.000 0.968 137 R CB -0.478 29.926 30.300 0.172 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.440 138 W N 0.765 122.206 121.300 0.236 0.000 2.317 138 W HA -0.313 4.347 4.660 0.000 0.000 0.318 138 W C 1.954 178.621 176.519 0.247 0.000 1.227 138 W CA 1.977 59.473 57.345 0.253 0.000 1.269 138 W CB -1.064 28.619 29.460 0.373 0.000 1.155 138 W HN 0.203 nan 8.180 nan 0.000 0.484 139 Y N 1.589 121.952 120.300 0.104 0.000 2.224 139 Y HA -0.213 4.336 4.550 -0.001 0.000 0.289 139 Y C 2.057 177.877 175.900 -0.133 0.000 1.146 139 Y CA 2.658 60.595 58.100 -0.272 0.000 1.182 139 Y CB -0.972 37.450 38.460 -0.065 0.000 0.983 139 Y HN 0.019 nan 8.280 nan 0.000 0.524 140 N N -0.575 118.196 118.700 0.118 0.000 2.396 140 N HA -0.145 4.594 4.740 -0.001 0.000 0.180 140 N C 1.571 177.044 175.510 -0.063 0.000 1.028 140 N CA 1.097 54.148 53.050 0.002 0.000 0.893 140 N CB -0.017 38.531 38.487 0.101 0.000 0.967 140 N HN 0.374 nan 8.380 nan 0.000 0.440 141 Q N -0.608 119.180 119.800 -0.020 0.000 2.204 141 Q HA 0.082 4.421 4.340 -0.001 0.000 0.198 141 Q C 0.398 176.349 176.000 -0.083 0.000 0.946 141 Q CA 1.008 56.798 55.803 -0.023 0.000 0.859 141 Q CB 0.180 28.949 28.738 0.051 0.000 0.946 141 Q HN 0.402 nan 8.270 nan 0.000 0.474 142 T N -1.604 112.856 114.554 -0.157 0.000 3.504 142 T HA 0.269 4.618 4.350 -0.001 0.000 0.286 142 T C -2.237 172.249 174.700 -0.357 0.000 1.530 142 T CA -1.502 60.485 62.100 -0.188 0.000 1.652 142 T CB 1.344 70.155 68.868 -0.095 0.000 0.895 142 T HN -0.098 nan 8.240 nan 0.000 0.674 143 P HA -0.135 nan 4.420 nan 0.000 0.215 143 P C 1.198 178.248 177.300 -0.417 0.000 1.153 143 P CA 1.198 63.925 63.100 -0.623 0.000 0.853 143 P CB 0.220 31.549 31.700 -0.618 0.000 0.788 144 N N -0.195 118.346 118.700 -0.264 0.000 2.084 144 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 144 N C 2.056 177.464 175.510 -0.171 0.000 1.030 144 N CA 0.974 53.912 53.050 -0.186 0.000 0.849 144 N CB -0.798 37.609 38.487 -0.134 0.000 1.012 144 N HN 0.196 nan 8.380 nan 0.000 0.423 145 R N 0.861 121.268 120.500 -0.154 0.000 2.062 145 R HA 0.008 4.348 4.340 -0.001 0.000 0.231 145 R C 2.028 178.249 176.300 -0.131 0.000 1.136 145 R CA 1.334 57.382 56.100 -0.087 0.000 0.948 145 R CB -0.287 30.014 30.300 0.002 0.000 0.845 145 R HN 0.170 nan 8.270 nan 0.000 0.430 146 A N 1.436 124.029 122.820 -0.379 0.000 1.948 146 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 146 A C 1.992 179.438 177.584 -0.230 0.000 1.177 146 A CA 1.755 53.375 52.037 -0.695 0.000 0.636 146 A CB -0.361 17.828 19.000 -1.352 0.000 0.815 146 A HN 0.375 nan 8.150 nan 0.000 0.449 147 K N -0.729 119.587 120.400 -0.141 0.000 2.057 147 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 147 K C 2.301 178.907 176.600 0.011 0.000 1.049 147 K CA 1.460 57.746 56.287 -0.002 0.000 0.931 147 K CB -0.203 32.282 32.500 -0.025 0.000 0.714 147 K HN 0.420 nan 8.250 nan 0.000 0.440 148 R N 0.481 120.949 120.500 -0.054 0.000 2.092 148 R HA -0.081 4.258 4.340 -0.001 0.000 0.231 148 R C 2.307 178.672 176.300 0.108 0.000 1.119 148 R CA 1.137 57.177 56.100 -0.100 0.000 0.970 148 R CB -0.340 29.720 30.300 -0.400 0.000 0.864 148 R HN 0.025 nan 8.270 nan 0.000 0.440 149 V N 1.264 121.293 119.914 0.191 0.000 2.379 149 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 149 V C 2.243 178.490 176.094 0.254 0.000 1.044 149 V CA 1.495 63.941 62.300 0.245 0.000 1.036 149 V CB -0.324 31.758 31.823 0.432 0.000 0.664 149 V HN 0.255 nan 8.190 nan 0.000 0.453 150 I N 0.106 120.892 120.570 0.361 0.000 2.226 150 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 150 I C 2.509 178.780 176.117 0.257 0.000 1.100 150 I CA 1.779 63.324 61.300 0.409 0.000 1.374 150 I CB -0.569 37.617 38.000 0.310 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N -0.116 114.526 114.554 0.146 0.000 2.833 151 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 151 T C 1.880 176.593 174.700 0.021 0.000 1.054 151 T CA 1.799 63.945 62.100 0.076 0.000 1.135 151 T CB -0.238 68.655 68.868 0.041 0.000 0.869 151 T HN 0.372 nan 8.240 nan 0.000 0.466 152 T N 1.294 115.853 114.554 0.008 0.000 2.737 152 T HA 0.034 4.383 4.350 -0.001 0.000 0.265 152 T C 1.550 176.126 174.700 -0.207 0.000 1.038 152 T CA 0.987 62.994 62.100 -0.154 0.000 1.144 152 T CB -0.467 68.289 68.868 -0.188 0.000 0.866 152 T HN 0.391 nan 8.240 nan 0.000 0.434 153 F N 0.892 120.793 119.950 -0.082 0.000 2.325 153 F HA 0.074 4.601 4.527 -0.001 0.000 0.299 153 F C 2.692 178.361 175.800 -0.218 0.000 1.090 153 F CA 0.554 58.471 58.000 -0.138 0.000 1.392 153 F CB -0.039 38.981 39.000 0.034 0.000 1.053 153 F HN -0.043 nan 8.300 nan 0.000 0.521 154 R N 0.215 120.778 120.500 0.105 0.000 2.090 154 R HA -0.124 4.215 4.340 -0.001 0.000 0.228 154 R C 2.074 178.274 176.300 -0.166 0.000 1.110 154 R CA 1.913 58.041 56.100 0.047 0.000 0.973 154 R CB -0.301 30.054 30.300 0.092 0.000 0.869 154 R HN 0.322 nan 8.270 nan 0.000 0.440 155 T N -4.452 109.984 114.554 -0.198 0.000 3.037 155 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 155 T C 1.321 175.806 174.700 -0.358 0.000 1.073 155 T CA 0.483 62.441 62.100 -0.237 0.000 1.091 155 T CB 0.653 69.439 68.868 -0.137 0.000 0.935 155 T HN 0.354 nan 8.240 nan 0.000 0.488 156 G N 1.901 110.432 108.800 -0.448 0.000 2.168 156 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.257 156 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.257 156 G C 0.256 174.913 174.900 -0.406 0.000 0.997 156 G CA 0.858 45.680 45.100 -0.464 0.000 0.708 156 G HN 1.235 nan 8.290 nan 0.000 0.520 157 T N -4.781 109.550 114.554 -0.372 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.288 157 T C 0.213 174.684 174.700 -0.383 0.000 1.063 157 T CA -0.576 61.328 62.100 -0.326 0.000 1.010 157 T CB 1.391 70.186 68.868 -0.122 0.000 1.214 157 T HN 0.290 nan 8.240 nan 0.000 0.533 158 W N 0.383 121.678 121.300 -0.008 0.000 3.305 158 W HA 0.272 4.931 4.660 -0.001 0.000 0.392 158 W C 0.759 177.337 176.519 0.098 0.000 1.121 158 W CA -0.575 56.797 57.345 0.045 0.000 1.909 158 W CB 0.171 29.641 29.460 0.017 0.000 1.065 158 W HN 0.729 nan 8.180 nan 0.000 0.714 159 D N 0.597 121.120 120.400 0.205 0.000 2.182 159 D HA -0.182 4.457 4.640 -0.001 0.000 0.201 159 D C 2.166 178.543 176.300 0.129 0.000 0.986 159 D CA 1.437 55.525 54.000 0.147 0.000 0.847 159 D CB -0.339 40.502 40.800 0.068 0.000 0.942 159 D HN 0.229 nan 8.370 nan 0.000 0.467 160 A N -0.549 122.352 122.820 0.135 0.000 2.119 160 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 160 A C 1.311 178.798 177.584 -0.161 0.000 1.152 160 A CA 0.587 52.606 52.037 -0.030 0.000 0.708 160 A CB -0.442 18.511 19.000 -0.079 0.000 0.805 160 A HN 0.231 nan 8.150 nan 0.000 0.460 161 Y N -0.024 120.351 120.300 0.126 0.000 2.458 161 Y HA 0.162 4.711 4.550 -0.001 0.000 0.256 161 Y C 0.810 176.749 175.900 0.064 0.000 1.159 161 Y CA 0.454 58.617 58.100 0.106 0.000 1.261 161 Y CB 0.181 38.742 38.460 0.167 0.000 1.119 161 Y HN 0.503 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.509 120.400 0.181 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.352 56.287 0.109 0.000 0.838 162 K CB 0.000 32.531 32.500 0.051 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543