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 3cne_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKKVAVLAVN PVNGCGLFQY LEAFFENGIS YKVFAVSDTK EIKTNSGXVL DATA SEQUENCE IVDDVIANLK GHEDEFDALV FSCGDAVPVF QQYANQPYNV DLXEVIKTFG DATA SEQUENCE EKGKXXIGHC AGAXXFDFTG ITKGKKVAVH PLAKPAIQNG IATDEKSEID DATA SEQUENCE GNFFTAQDEN TIWTXLPKVI EALK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 K N 1.821 122.198 120.400 -0.038 0.000 2.237 3 K HA 0.506 4.828 4.320 0.002 0.000 0.270 3 K C -0.812 175.767 176.600 -0.036 0.000 1.015 3 K CA 0.194 56.458 56.287 -0.039 0.000 0.949 3 K CB 0.511 32.985 32.500 -0.044 0.000 0.976 3 K HN 0.502 nan 8.250 nan 0.000 0.472 4 K N 1.118 121.516 120.400 -0.003 0.000 2.378 4 K HA 0.429 4.751 4.320 0.002 0.000 0.252 4 K C -0.845 175.899 176.600 0.240 0.000 0.931 4 K CA -0.921 55.407 56.287 0.068 0.000 0.794 4 K CB 2.135 34.606 32.500 -0.048 0.000 1.181 4 K HN 0.157 nan 8.250 nan 0.000 0.425 5 V N 1.712 121.762 119.914 0.227 0.000 2.417 5 V HA 0.440 4.561 4.120 0.002 0.000 0.291 5 V C -0.257 175.963 176.094 0.211 0.000 1.024 5 V CA -0.979 61.391 62.300 0.116 0.000 0.861 5 V CB 1.453 33.093 31.823 -0.306 0.000 0.985 5 V HN 0.900 nan 8.190 nan 0.000 0.436 6 A N 4.975 127.754 122.820 -0.069 0.000 2.269 6 A HA 0.703 5.024 4.320 0.002 0.000 0.302 6 A C -0.384 177.111 177.584 -0.149 0.000 1.266 6 A CA -0.365 51.468 52.037 -0.340 0.000 0.894 6 A CB 0.559 18.997 19.000 -0.936 0.000 1.147 6 A HN 0.688 nan 8.150 nan 0.000 0.537 7 V N 4.580 124.521 119.914 0.045 0.000 2.407 7 V HA 0.292 4.413 4.120 0.002 0.000 0.278 7 V C -0.033 176.073 176.094 0.021 0.000 1.037 7 V CA -0.205 62.095 62.300 -0.000 0.000 0.900 7 V CB 1.028 32.871 31.823 0.034 0.000 0.983 7 V HN 0.722 nan 8.190 nan 0.000 0.459 8 L N 4.783 125.954 121.223 -0.087 0.000 2.265 8 L HA 0.757 5.098 4.340 0.002 0.000 0.289 8 L C 0.310 177.047 176.870 -0.222 0.000 1.033 8 L CA -0.424 54.363 54.840 -0.088 0.000 0.814 8 L CB 1.421 43.446 42.059 -0.056 0.000 1.203 8 L HN 0.702 nan 8.230 nan 0.000 0.423 9 A N 4.102 126.833 122.820 -0.148 0.000 2.258 9 A HA 0.667 4.989 4.320 0.002 0.000 0.316 9 A C 0.040 177.526 177.584 -0.163 0.000 1.279 9 A CA -0.598 51.326 52.037 -0.189 0.000 0.876 9 A CB 1.006 19.929 19.000 -0.128 0.000 1.170 9 A HN 0.539 nan 8.150 nan 0.000 0.520 10 V N 0.724 120.507 119.914 -0.218 0.000 3.441 10 V HA 0.586 4.708 4.120 0.002 0.000 0.300 10 V C 0.148 176.203 176.094 -0.065 0.000 1.062 10 V CA -0.778 61.462 62.300 -0.101 0.000 1.064 10 V CB 1.052 32.838 31.823 -0.062 0.000 1.197 10 V HN 0.830 nan 8.190 nan 0.000 0.451 11 N N 1.631 120.319 118.700 -0.021 0.000 2.540 11 N HA 0.538 5.280 4.740 0.002 0.000 0.275 11 N C -2.843 172.682 175.510 0.025 0.000 1.053 11 N CA -1.671 51.364 53.050 -0.024 0.000 0.876 11 N CB 1.684 40.125 38.487 -0.077 0.000 1.284 11 N HN 0.733 nan 8.380 nan 0.000 0.518 12 P HA 0.187 nan 4.420 nan 0.000 0.282 12 P C -0.692 176.607 177.300 -0.001 0.000 1.249 12 P CA -0.448 62.660 63.100 0.013 0.000 0.806 12 P CB 1.669 33.385 31.700 0.026 0.000 0.984 13 V N 2.532 122.437 119.914 -0.015 0.000 2.612 13 V HA 0.288 4.410 4.120 0.002 0.000 0.301 13 V C 0.186 176.284 176.094 0.007 0.000 1.046 13 V CA -1.005 61.273 62.300 -0.036 0.000 0.946 13 V CB 1.348 33.130 31.823 -0.067 0.000 1.003 13 V HN 0.621 nan 8.190 nan 0.000 0.459 14 N N 4.040 122.753 118.700 0.021 0.000 2.405 14 N HA 0.173 4.914 4.740 0.002 0.000 0.260 14 N C 0.958 176.516 175.510 0.079 0.000 1.152 14 N CA 0.830 53.918 53.050 0.063 0.000 0.948 14 N CB 1.683 40.233 38.487 0.105 0.000 1.111 14 N HN 0.872 nan 8.380 nan 0.000 0.485 15 G N 2.649 111.508 108.800 0.098 0.000 2.448 15 G HA2 -0.203 3.758 3.960 0.002 0.000 0.218 15 G HA3 -0.203 3.758 3.960 0.002 0.000 0.218 15 G C 1.761 176.785 174.900 0.206 0.000 1.135 15 G CA 0.415 45.628 45.100 0.189 0.000 0.784 15 G HN 0.709 nan 8.290 nan 0.000 0.543 16 C N 0.957 120.315 119.300 0.098 0.000 2.432 16 C HA 0.103 4.564 4.460 0.002 0.000 0.277 16 C C 3.197 178.167 174.990 -0.034 0.000 1.249 16 C CA 1.627 60.670 59.018 0.041 0.000 1.725 16 C CB -1.067 26.677 27.740 0.006 0.000 2.028 16 C HN 0.401 nan 8.230 nan 0.000 0.477 17 G N 0.457 109.223 108.800 -0.056 0.000 2.433 17 G HA2 -0.195 3.767 3.960 0.002 0.000 0.216 17 G HA3 -0.195 3.767 3.960 0.002 0.000 0.216 17 G C 1.487 176.284 174.900 -0.171 0.000 1.186 17 G CA 1.119 46.070 45.100 -0.249 0.000 0.779 17 G HN 0.538 nan 8.290 nan 0.000 0.543 18 L N -0.107 121.116 121.223 -0.000 0.000 1.971 18 L HA 0.003 4.345 4.340 0.002 0.000 0.215 18 L C 2.603 179.319 176.870 -0.256 0.000 1.072 18 L CA 1.848 56.636 54.840 -0.088 0.000 0.758 18 L CB -0.794 41.105 42.059 -0.268 0.000 0.889 18 L HN 0.229 nan 8.230 nan 0.000 0.433 19 F N -0.629 119.273 119.950 -0.080 0.000 2.325 19 F HA -0.144 4.384 4.527 0.002 0.000 0.299 19 F C 2.558 178.255 175.800 -0.171 0.000 1.090 19 F CA 1.082 59.017 58.000 -0.109 0.000 1.392 19 F CB -0.430 38.520 39.000 -0.083 0.000 1.053 19 F HN 0.222 nan 8.300 nan 0.000 0.521 20 Q N -0.650 119.083 119.800 -0.112 0.000 2.077 20 Q HA -0.246 4.095 4.340 0.002 0.000 0.206 20 Q C 2.030 177.811 176.000 -0.366 0.000 0.989 20 Q CA 2.040 57.691 55.803 -0.254 0.000 0.853 20 Q CB -0.456 28.048 28.738 -0.391 0.000 0.907 20 Q HN 0.455 nan 8.270 nan 0.000 0.418 21 Y N 0.469 120.549 120.300 -0.366 0.000 2.114 21 Y HA -0.201 4.351 4.550 0.003 0.000 0.284 21 Y C 2.154 177.500 175.900 -0.923 0.000 1.143 21 Y CA 0.998 58.662 58.100 -0.726 0.000 1.135 21 Y CB -0.491 37.605 38.460 -0.608 0.000 0.980 21 Y HN 0.062 nan 8.280 nan 0.000 0.499 22 L N -0.339 120.639 121.223 -0.408 0.000 2.093 22 L HA -0.166 4.176 4.340 0.002 0.000 0.208 22 L C 2.459 179.276 176.870 -0.087 0.000 1.085 22 L CA 1.605 56.209 54.840 -0.393 0.000 0.755 22 L CB -0.587 41.253 42.059 -0.365 0.000 0.904 22 L HN 0.281 nan 8.230 nan 0.000 0.435 23 E N 0.875 121.075 120.200 -0.001 0.000 2.051 23 E HA -0.251 4.100 4.350 0.002 0.000 0.192 23 E C 2.247 178.904 176.600 0.096 0.000 0.991 23 E CA 1.338 57.800 56.400 0.104 0.000 0.799 23 E CB 0.025 29.769 29.700 0.072 0.000 0.748 23 E HN 0.425 nan 8.360 nan 0.000 0.449 24 A N 0.639 123.427 122.820 -0.053 0.000 1.883 24 A HA -0.185 4.136 4.320 0.002 0.000 0.217 24 A C 1.920 179.577 177.584 0.122 0.000 1.186 24 A CA 1.562 53.584 52.037 -0.025 0.000 0.624 24 A CB -0.896 18.026 19.000 -0.130 0.000 0.822 24 A HN 0.332 nan 8.150 nan 0.000 0.444 25 F N -1.364 118.651 119.950 0.108 0.000 2.102 25 F HA -0.078 4.451 4.527 0.004 0.000 0.298 25 F C 2.076 178.026 175.800 0.250 0.000 1.105 25 F CA 0.712 58.803 58.000 0.151 0.000 1.239 25 F CB -1.443 37.617 39.000 0.100 0.000 0.991 25 F HN 0.314 nan 8.300 nan 0.000 0.474 26 F N 1.174 121.355 119.950 0.385 0.000 2.134 26 F HA -0.168 4.361 4.527 0.002 0.000 0.299 26 F C 2.274 178.194 175.800 0.199 0.000 1.097 26 F CA 1.711 59.910 58.000 0.331 0.000 1.264 26 F CB -0.461 38.721 39.000 0.304 0.000 1.001 26 F HN 0.025 nan 8.300 nan 0.000 0.479 27 E N -0.634 119.711 120.200 0.242 0.000 2.347 27 E HA -0.123 4.229 4.350 0.002 0.000 0.196 27 E C 1.033 177.667 176.600 0.057 0.000 1.008 27 E CA 0.629 57.101 56.400 0.121 0.000 0.852 27 E CB -0.163 29.625 29.700 0.147 0.000 0.783 27 E HN 0.480 nan 8.360 nan 0.000 0.505 28 N N -0.082 118.675 118.700 0.095 0.000 2.230 28 N HA 0.032 4.773 4.740 0.002 0.000 0.202 28 N C 0.620 176.156 175.510 0.042 0.000 1.119 28 N CA 0.598 53.694 53.050 0.076 0.000 0.851 28 N CB 1.469 40.027 38.487 0.119 0.000 0.990 28 N HN 0.160 nan 8.380 nan 0.000 0.497 29 G N 1.704 110.497 108.800 -0.011 0.000 2.225 29 G HA2 -0.284 3.678 3.960 0.002 0.000 0.267 29 G HA3 -0.284 3.678 3.960 0.002 0.000 0.267 29 G C 0.004 174.911 174.900 0.011 0.000 1.024 29 G CA 0.015 45.081 45.100 -0.056 0.000 0.784 29 G HN 0.331 nan 8.290 nan 0.000 0.507 30 I N 1.016 121.648 120.570 0.102 0.000 2.365 30 I HA 0.371 4.542 4.170 0.002 0.000 0.291 30 I C 1.035 177.217 176.117 0.108 0.000 1.004 30 I CA -0.286 61.056 61.300 0.070 0.000 1.311 30 I CB 1.689 39.717 38.000 0.047 0.000 1.401 30 I HN 0.162 nan 8.210 nan 0.000 0.491 31 S N 6.399 122.110 115.700 0.018 0.000 2.548 31 S HA 0.409 4.880 4.470 0.002 0.000 0.277 31 S C -0.870 173.773 174.600 0.071 0.000 1.315 31 S CA -0.171 58.029 58.200 0.000 0.000 1.050 31 S CB 0.150 63.328 63.200 -0.036 0.000 0.918 31 S HN 0.441 nan 8.310 nan 0.000 0.497 32 Y N 1.290 121.620 120.300 0.049 0.000 2.609 32 Y HA 0.731 5.282 4.550 0.003 0.000 0.336 32 Y C -0.998 174.984 175.900 0.136 0.000 1.129 32 Y CA -1.294 56.854 58.100 0.080 0.000 1.040 32 Y CB 1.087 39.574 38.460 0.045 0.000 1.310 32 Y HN 0.611 nan 8.280 nan 0.000 0.460 33 K N 1.887 122.477 120.400 0.316 0.000 2.468 33 K HA 0.736 5.057 4.320 0.002 0.000 0.252 33 K C -2.208 174.407 176.600 0.025 0.000 0.932 33 K CA -0.866 55.474 56.287 0.090 0.000 0.794 33 K CB 2.400 34.955 32.500 0.092 0.000 1.241 33 K HN 0.717 nan 8.250 nan 0.000 0.428 34 V N 4.931 124.783 119.914 -0.104 0.000 2.370 34 V HA 0.466 4.588 4.120 0.002 0.000 0.283 34 V C -0.876 175.051 176.094 -0.278 0.000 1.023 34 V CA -0.574 61.685 62.300 -0.068 0.000 0.857 34 V CB 0.610 32.434 31.823 0.002 0.000 0.985 34 V HN 0.580 nan 8.190 nan 0.000 0.443 35 F N 2.783 122.700 119.950 -0.056 0.000 2.444 35 F HA 0.701 5.229 4.527 0.002 0.000 0.342 35 F C 0.685 176.442 175.800 -0.071 0.000 1.121 35 F CA -0.661 57.304 58.000 -0.057 0.000 0.997 35 F CB 1.576 40.534 39.000 -0.070 0.000 1.130 35 F HN 0.553 nan 8.300 nan 0.000 0.454 36 A N 2.826 125.693 122.820 0.079 0.000 2.454 36 A HA 0.437 4.758 4.320 0.002 0.000 0.260 36 A C -0.078 177.504 177.584 -0.002 0.000 1.106 36 A CA -0.460 51.575 52.037 -0.004 0.000 0.780 36 A CB 0.145 19.111 19.000 -0.058 0.000 1.044 36 A HN 0.612 nan 8.150 nan 0.000 0.498 37 V N 3.698 123.592 119.914 -0.033 0.000 2.149 37 V HA 0.388 4.510 4.120 0.002 0.000 0.245 37 V C 0.655 176.553 176.094 -0.326 0.000 1.349 37 V CA 0.863 63.160 62.300 -0.005 0.000 1.289 37 V CB -1.192 30.704 31.823 0.121 0.000 1.401 37 V HN 0.943 nan 8.190 nan 0.000 0.501 38 S N 1.333 116.685 115.700 -0.579 0.000 2.655 38 S HA 0.254 4.725 4.470 0.002 0.000 0.266 38 S C 0.343 174.539 174.600 -0.673 0.000 1.149 38 S CA -0.036 57.484 58.200 -1.135 0.000 0.818 38 S CB 1.802 64.690 63.200 -0.519 0.000 1.130 38 S HN 0.679 nan 8.310 nan 0.000 0.476 39 D N 0.523 120.665 120.400 -0.430 0.000 2.333 39 D HA 0.088 4.729 4.640 0.002 0.000 0.208 39 D C 0.832 177.121 176.300 -0.019 0.000 0.984 39 D CA 0.895 54.889 54.000 -0.010 0.000 0.873 39 D CB -0.134 40.745 40.800 0.131 0.000 0.935 39 D HN 0.591 nan 8.370 nan 0.000 0.521 40 T N -3.322 111.188 114.554 -0.073 0.000 2.883 40 T HA 0.349 4.700 4.350 0.002 0.000 0.296 40 T C 0.582 175.250 174.700 -0.054 0.000 1.117 40 T CA -0.905 61.171 62.100 -0.039 0.000 1.006 40 T CB 2.449 71.301 68.868 -0.027 0.000 1.191 40 T HN -0.242 nan 8.240 nan 0.000 0.508 41 K N -0.049 120.331 120.400 -0.033 0.000 2.360 41 K HA -0.005 4.316 4.320 0.002 0.000 0.201 41 K C 0.762 177.338 176.600 -0.040 0.000 1.046 41 K CA 0.740 57.004 56.287 -0.038 0.000 0.945 41 K CB 0.066 32.546 32.500 -0.033 0.000 0.750 41 K HN 0.644 nan 8.250 nan 0.000 0.464 42 E N 1.884 122.061 120.200 -0.038 0.000 2.130 42 E HA 0.201 4.553 4.350 0.002 0.000 0.284 42 E C -0.595 175.980 176.600 -0.041 0.000 1.018 42 E CA -0.399 55.983 56.400 -0.030 0.000 0.817 42 E CB 0.501 30.188 29.700 -0.022 0.000 1.078 42 E HN 0.167 nan 8.360 nan 0.000 0.396 43 I N 0.477 121.027 120.570 -0.032 0.000 3.145 43 I HA 0.640 4.812 4.170 0.002 0.000 0.313 43 I C -1.042 175.067 176.117 -0.013 0.000 1.122 43 I CA -1.293 59.984 61.300 -0.037 0.000 0.987 43 I CB 1.947 39.918 38.000 -0.050 0.000 1.236 43 I HN 0.157 nan 8.210 nan 0.000 0.453 44 K N 0.996 121.391 120.400 -0.009 0.000 2.238 44 K HA 0.597 4.919 4.320 0.002 0.000 0.239 44 K C -0.466 176.143 176.600 0.015 0.000 0.987 44 K CA -0.460 55.831 56.287 0.007 0.000 0.857 44 K CB 1.926 34.431 32.500 0.008 0.000 1.154 44 K HN 0.847 nan 8.250 nan 0.000 0.439 45 T N -1.326 113.245 114.554 0.029 0.000 2.927 45 T HA 0.237 4.588 4.350 0.002 0.000 0.281 45 T C 0.846 175.564 174.700 0.030 0.000 0.998 45 T CA -0.718 61.404 62.100 0.038 0.000 1.019 45 T CB 0.765 69.668 68.868 0.059 0.000 1.061 45 T HN 0.345 nan 8.240 nan 0.000 0.518 46 N N 1.158 119.877 118.700 0.031 0.000 2.137 46 N HA -0.128 4.613 4.740 0.002 0.000 0.190 46 N C 2.000 177.525 175.510 0.025 0.000 1.017 46 N CA 1.727 54.794 53.050 0.029 0.000 0.859 46 N CB -0.644 37.861 38.487 0.031 0.000 1.002 46 N HN 0.834 nan 8.380 nan 0.000 0.428 47 S N -0.844 114.871 115.700 0.025 0.000 2.607 47 S HA 0.320 4.791 4.470 0.002 0.000 0.224 47 S C 1.073 175.681 174.600 0.013 0.000 0.969 47 S CA 0.270 58.480 58.200 0.017 0.000 0.927 47 S CB -0.330 62.879 63.200 0.014 0.000 0.772 47 S HN 0.564 nan 8.310 nan 0.000 0.533 51 L N 5.004 126.248 121.223 0.036 0.000 2.329 51 L HA 0.675 5.016 4.340 0.002 0.000 0.279 51 L C -0.634 176.248 176.870 0.020 0.000 1.014 51 L CA -0.655 54.216 54.840 0.051 0.000 0.814 51 L CB 2.084 44.192 42.059 0.080 0.000 1.257 51 L HN 0.487 nan 8.230 nan 0.000 0.424 52 I N 3.871 124.453 120.570 0.019 0.000 2.328 52 I HA 0.286 4.457 4.170 0.002 0.000 0.287 52 I C 0.432 176.546 176.117 -0.005 0.000 1.012 52 I CA -0.661 60.638 61.300 -0.001 0.000 1.195 52 I CB 1.486 39.484 38.000 -0.004 0.000 1.350 52 I HN 0.397 nan 8.210 nan 0.000 0.464 53 V N 2.385 122.284 119.914 -0.026 0.000 3.613 53 V HA 0.423 4.545 4.120 0.002 0.000 0.283 53 V C 0.698 176.746 176.094 -0.077 0.000 1.052 53 V CA -0.125 62.149 62.300 -0.045 0.000 0.937 53 V CB 1.048 32.835 31.823 -0.059 0.000 1.241 53 V HN 0.577 nan 8.190 nan 0.000 0.429 54 D N -0.317 119.999 120.400 -0.139 0.000 2.213 54 D HA 0.186 4.827 4.640 0.002 0.000 0.205 54 D C 0.227 176.403 176.300 -0.206 0.000 0.961 54 D CA 1.357 55.247 54.000 -0.184 0.000 0.853 54 D CB 0.305 40.949 40.800 -0.260 0.000 0.967 54 D HN 0.732 nan 8.370 nan 0.000 0.496 55 D N -1.329 118.928 120.400 -0.238 0.000 2.738 55 D HA 0.119 4.761 4.640 0.002 0.000 0.308 55 D C -1.285 175.014 176.300 -0.002 0.000 1.311 55 D CA -0.572 53.344 54.000 -0.141 0.000 0.799 55 D CB 1.774 42.429 40.800 -0.242 0.000 1.332 55 D HN -0.148 nan 8.370 nan 0.000 0.441 56 V N -0.092 119.898 119.914 0.127 0.000 2.850 56 V HA 0.525 4.646 4.120 0.002 0.000 0.315 56 V C 1.579 177.860 176.094 0.313 0.000 1.064 56 V CA -0.647 61.752 62.300 0.165 0.000 0.979 56 V CB 1.487 33.367 31.823 0.095 0.000 1.039 56 V HN 0.746 nan 8.190 nan 0.000 0.452 57 I N 2.322 123.027 120.570 0.226 0.000 2.454 57 I HA -0.061 4.111 4.170 0.002 0.000 0.254 57 I C 2.427 178.614 176.117 0.117 0.000 1.156 57 I CA 1.919 63.306 61.300 0.146 0.000 1.433 57 I CB -0.125 37.945 38.000 0.116 0.000 1.082 57 I HN 0.927 nan 8.210 nan 0.000 0.432 58 A N 0.765 123.678 122.820 0.155 0.000 1.940 58 A HA -0.240 4.081 4.320 0.002 0.000 0.219 58 A C 1.859 179.533 177.584 0.150 0.000 1.176 58 A CA 2.041 54.163 52.037 0.142 0.000 0.631 58 A CB -0.710 18.374 19.000 0.139 0.000 0.814 58 A HN 0.540 nan 8.150 nan 0.000 0.446 59 N N -0.743 118.068 118.700 0.184 0.000 2.461 59 N HA 0.004 4.745 4.740 0.002 0.000 0.188 59 N C 1.164 176.811 175.510 0.227 0.000 1.134 59 N CA 0.481 53.656 53.050 0.208 0.000 0.878 59 N CB 0.091 38.698 38.487 0.200 0.000 0.972 59 N HN 0.442 nan 8.380 nan 0.000 0.456 60 L N 0.764 122.044 121.223 0.095 0.000 2.307 60 L HA 0.174 4.515 4.340 0.002 0.000 0.211 60 L C 0.184 177.132 176.870 0.130 0.000 1.099 60 L CA 0.761 55.550 54.840 -0.085 0.000 0.816 60 L CB -0.161 41.460 42.059 -0.729 0.000 0.952 60 L HN -0.194 nan 8.230 nan 0.000 0.455 61 K N 0.123 120.602 120.400 0.131 0.000 2.472 61 K HA 0.310 4.632 4.320 0.002 0.000 0.280 61 K C 1.141 177.806 176.600 0.109 0.000 1.028 61 K CA 0.912 57.269 56.287 0.116 0.000 1.045 61 K CB -0.199 32.359 32.500 0.096 0.000 0.902 61 K HN 0.407 nan 8.250 nan 0.000 0.478 62 G N 2.765 111.571 108.800 0.010 0.000 2.225 62 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 62 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 62 G C 0.221 174.955 174.900 -0.277 0.000 0.988 62 G CA 0.232 45.244 45.100 -0.146 0.000 0.625 62 G HN 0.803 nan 8.290 nan 0.000 0.527 63 H N 0.079 119.184 119.070 0.058 0.000 2.528 63 H HA 0.433 4.991 4.556 0.002 0.000 0.282 63 H C 1.790 177.191 175.328 0.122 0.000 1.097 63 H CA 0.458 56.566 56.048 0.098 0.000 1.121 63 H CB 0.522 30.396 29.762 0.187 0.000 1.590 63 H HN 0.428 nan 8.280 nan 0.000 0.553 64 E N 0.415 120.649 120.200 0.056 0.000 2.153 64 E HA -0.155 4.197 4.350 0.002 0.000 0.194 64 E C 1.239 177.627 176.600 -0.353 0.000 0.988 64 E CA 0.975 57.221 56.400 -0.257 0.000 0.811 64 E CB 0.117 29.509 29.700 -0.514 0.000 0.746 64 E HN 0.312 nan 8.360 nan 0.000 0.466 65 D N 0.076 120.367 120.400 -0.182 0.000 2.363 65 D HA -0.062 4.579 4.640 0.002 0.000 0.226 65 D C 0.894 177.139 176.300 -0.092 0.000 1.020 65 D CA 0.333 54.237 54.000 -0.159 0.000 0.892 65 D CB 0.111 40.837 40.800 -0.124 0.000 0.900 65 D HN 0.217 nan 8.370 nan 0.000 0.531 66 E N -1.343 118.838 120.200 -0.032 0.000 2.478 66 E HA 0.051 4.402 4.350 0.002 0.000 0.194 66 E C -0.248 176.118 176.600 -0.390 0.000 1.045 66 E CA 0.122 56.415 56.400 -0.178 0.000 0.868 66 E CB 0.397 29.989 29.700 -0.180 0.000 0.885 66 E HN 0.102 nan 8.360 nan 0.000 0.505 67 F N -0.935 119.006 119.950 -0.016 0.000 2.579 67 F HA 0.278 4.807 4.527 0.003 0.000 0.324 67 F C 0.959 176.767 175.800 0.014 0.000 1.058 67 F CA -0.910 57.131 58.000 0.068 0.000 0.944 67 F CB 1.556 40.724 39.000 0.280 0.000 1.245 67 F HN -0.218 nan 8.300 nan 0.000 0.477 68 D N 0.683 121.225 120.400 0.237 0.000 2.392 68 D HA 0.315 4.957 4.640 0.002 0.000 0.206 68 D C -0.046 176.335 176.300 0.136 0.000 1.046 68 D CA 0.568 54.632 54.000 0.107 0.000 0.865 68 D CB 0.968 41.788 40.800 0.033 0.000 0.969 68 D HN 0.400 nan 8.370 nan 0.000 0.509 69 A N 0.768 123.731 122.820 0.237 0.000 2.574 69 A HA 0.622 4.943 4.320 0.002 0.000 0.297 69 A C -1.759 175.873 177.584 0.080 0.000 1.062 69 A CA -0.595 51.509 52.037 0.112 0.000 0.686 69 A CB 1.686 20.660 19.000 -0.043 0.000 1.285 69 A HN 0.112 nan 8.150 nan 0.000 0.403 70 L N 2.129 123.274 121.223 -0.130 0.000 2.362 70 L HA 0.779 5.120 4.340 0.002 0.000 0.275 70 L C -1.424 175.353 176.870 -0.156 0.000 0.998 70 L CA -0.806 53.802 54.840 -0.387 0.000 0.820 70 L CB 1.833 43.417 42.059 -0.791 0.000 1.270 70 L HN 0.505 nan 8.230 nan 0.000 0.415 71 V N 4.970 124.793 119.914 -0.151 0.000 2.398 71 V HA 0.310 4.432 4.120 0.002 0.000 0.286 71 V C -0.625 175.424 176.094 -0.074 0.000 1.026 71 V CA -0.368 61.841 62.300 -0.152 0.000 0.868 71 V CB 1.470 33.076 31.823 -0.362 0.000 0.982 71 V HN 0.557 nan 8.190 nan 0.000 0.443 72 F N 4.338 124.223 119.950 -0.108 0.000 2.361 72 F HA 0.513 5.041 4.527 0.002 0.000 0.364 72 F C 0.505 176.198 175.800 -0.177 0.000 1.120 72 F CA 0.049 57.952 58.000 -0.162 0.000 1.102 72 F CB 1.361 40.189 39.000 -0.286 0.000 1.183 72 F HN 0.424 nan 8.300 nan 0.000 0.476 73 S N 7.027 122.309 115.700 -0.697 0.000 2.423 73 S HA 0.326 4.797 4.470 0.002 0.000 0.317 73 S C -0.173 174.019 174.600 -0.680 0.000 1.065 73 S CA -0.577 57.395 58.200 -0.380 0.000 1.111 73 S CB -0.130 62.996 63.200 -0.123 0.000 0.968 73 S HN 0.858 nan 8.310 nan 0.000 0.474 74 C N 4.321 123.260 119.300 -0.601 0.000 2.563 74 C HA 0.920 5.382 4.460 0.002 0.000 0.358 74 C C 1.045 175.928 174.990 -0.179 0.000 1.336 74 C CA 0.591 59.366 59.018 -0.404 0.000 2.454 74 C CB -0.023 27.538 27.740 -0.299 0.000 2.448 74 C HN 1.016 nan 8.230 nan 0.000 0.670 75 G N 1.679 110.428 108.800 -0.084 0.000 2.489 75 G HA2 0.286 4.247 3.960 0.002 0.000 0.305 75 G HA3 0.286 4.247 3.960 0.002 0.000 0.305 75 G C -0.651 174.257 174.900 0.012 0.000 1.311 75 G CA -0.153 44.933 45.100 -0.023 0.000 0.813 75 G HN 0.473 nan 8.290 nan 0.000 0.480 76 D N 0.127 120.543 120.400 0.028 0.000 2.371 76 D HA 0.124 4.765 4.640 0.002 0.000 0.221 76 D C 2.406 178.756 176.300 0.082 0.000 0.986 76 D CA 1.047 55.072 54.000 0.042 0.000 0.899 76 D CB 0.181 41.004 40.800 0.039 0.000 0.902 76 D HN 0.488 nan 8.370 nan 0.000 0.530 77 A N 0.274 123.155 122.820 0.101 0.000 1.972 77 A HA -0.131 4.190 4.320 0.002 0.000 0.219 77 A C 2.383 180.103 177.584 0.226 0.000 1.169 77 A CA 0.895 53.037 52.037 0.174 0.000 0.635 77 A CB -0.465 18.638 19.000 0.172 0.000 0.810 77 A HN 0.164 nan 8.150 nan 0.000 0.446 78 V N 0.362 120.381 119.914 0.176 0.000 2.358 78 V HA -0.135 3.987 4.120 0.002 0.000 0.246 78 V C -0.349 175.858 176.094 0.188 0.000 1.047 78 V CA 2.219 64.636 62.300 0.194 0.000 1.035 78 V CB -1.508 30.385 31.823 0.116 0.000 0.658 78 V HN 0.399 nan 8.190 nan 0.000 0.452 79 P HA -0.065 nan 4.420 nan 0.000 0.231 79 P C 1.228 178.591 177.300 0.105 0.000 1.158 79 P CA 1.044 64.200 63.100 0.093 0.000 0.763 79 P CB -0.144 31.578 31.700 0.036 0.000 0.805 80 V N -6.247 113.756 119.914 0.148 0.000 3.578 80 V HA 0.164 4.286 4.120 0.002 0.000 0.290 80 V C 1.754 177.927 176.094 0.132 0.000 1.376 80 V CA -0.171 62.173 62.300 0.074 0.000 1.083 80 V CB -1.609 30.263 31.823 0.082 0.000 0.911 80 V HN -0.063 nan 8.190 nan 0.000 0.433 81 F N 2.136 122.166 119.950 0.132 0.000 2.115 81 F HA -0.225 4.304 4.527 0.002 0.000 0.300 81 F C 2.382 178.241 175.800 0.099 0.000 1.092 81 F CA 2.610 60.715 58.000 0.176 0.000 1.245 81 F CB -0.106 39.011 39.000 0.195 0.000 0.995 81 F HN 0.194 nan 8.300 nan 0.000 0.481 82 Q N -0.319 119.527 119.800 0.076 0.000 2.119 82 Q HA -0.230 4.112 4.340 0.002 0.000 0.201 82 Q C 2.201 178.081 176.000 -0.199 0.000 0.972 82 Q CA 1.702 57.457 55.803 -0.081 0.000 0.847 82 Q CB -0.281 28.474 28.738 0.029 0.000 0.903 82 Q HN 0.623 nan 8.270 nan 0.000 0.433 83 Q N -0.538 119.113 119.800 -0.249 0.000 2.226 83 Q HA -0.144 4.198 4.340 0.002 0.000 0.204 83 Q C -0.046 175.740 176.000 -0.358 0.000 0.975 83 Q CA 0.840 56.416 55.803 -0.378 0.000 0.866 83 Q CB 0.160 28.497 28.738 -0.669 0.000 0.915 83 Q HN 0.338 nan 8.270 nan 0.000 0.440 84 Y N -0.769 119.426 120.300 -0.174 0.000 2.793 84 Y HA 0.385 4.936 4.550 0.002 0.000 0.374 84 Y C 0.705 176.430 175.900 -0.292 0.000 1.135 84 Y CA -0.993 56.992 58.100 -0.192 0.000 1.451 84 Y CB -0.090 38.291 38.460 -0.132 0.000 1.541 84 Y HN 0.027 nan 8.280 nan 0.000 0.546 85 A N 0.074 122.824 122.820 -0.118 0.000 2.119 85 A HA -0.106 4.215 4.320 0.002 0.000 0.216 85 A C 1.530 179.032 177.584 -0.137 0.000 1.152 85 A CA 1.020 52.950 52.037 -0.179 0.000 0.708 85 A CB -0.302 18.609 19.000 -0.149 0.000 0.805 85 A HN 0.640 nan 8.150 nan 0.000 0.460 86 N N -0.273 118.370 118.700 -0.095 0.000 2.322 86 N HA 0.073 4.814 4.740 0.002 0.000 0.194 86 N C -0.287 175.118 175.510 -0.175 0.000 1.126 86 N CA -0.073 52.916 53.050 -0.102 0.000 0.845 86 N CB 0.262 38.716 38.487 -0.055 0.000 0.976 86 N HN 0.526 nan 8.380 nan 0.000 0.475 87 Q N 0.612 120.241 119.800 -0.285 0.000 2.349 87 Q HA 0.148 4.490 4.340 0.002 0.000 0.254 87 Q C -1.799 173.870 176.000 -0.550 0.000 0.980 87 Q CA -1.897 53.561 55.803 -0.576 0.000 0.924 87 Q CB 1.400 29.600 28.738 -0.896 0.000 1.209 87 Q HN 0.096 nan 8.270 nan 0.000 0.445 88 P HA -0.212 nan 4.420 nan 0.000 0.219 88 P C 0.349 177.602 177.300 -0.077 0.000 1.146 88 P CA 1.311 64.317 63.100 -0.157 0.000 0.808 88 P CB 0.033 31.707 31.700 -0.043 0.000 0.779 89 Y N -2.057 118.279 120.300 0.060 0.000 2.439 89 Y HA 0.029 4.580 4.550 0.002 0.000 0.292 89 Y C 1.770 177.759 175.900 0.148 0.000 1.130 89 Y CA 0.480 58.636 58.100 0.094 0.000 1.254 89 Y CB -1.935 36.577 38.460 0.087 0.000 1.000 89 Y HN -0.099 nan 8.280 nan 0.000 0.554 90 N N 0.675 119.427 118.700 0.085 0.000 2.300 90 N HA -0.077 4.664 4.740 0.002 0.000 0.179 90 N C 1.833 177.487 175.510 0.240 0.000 1.016 90 N CA 1.237 54.447 53.050 0.267 0.000 0.876 90 N CB -0.283 38.184 38.487 -0.032 0.000 0.979 90 N HN 0.351 nan 8.380 nan 0.000 0.432 91 V N 1.756 121.716 119.914 0.076 0.000 2.323 91 V HA -0.165 3.957 4.120 0.002 0.000 0.244 91 V C 1.611 177.783 176.094 0.130 0.000 1.041 91 V CA 1.517 63.867 62.300 0.084 0.000 1.025 91 V CB -0.438 31.395 31.823 0.016 0.000 0.656 91 V HN 0.153 nan 8.190 nan 0.000 0.451 92 D N -0.032 120.447 120.400 0.132 0.000 2.123 92 D HA -0.097 4.545 4.640 0.002 0.000 0.196 92 D C 1.216 177.612 176.300 0.161 0.000 0.992 92 D CA 0.748 54.832 54.000 0.140 0.000 0.833 92 D CB -0.447 40.443 40.800 0.149 0.000 0.954 92 D HN 0.278 nan 8.370 nan 0.000 0.455 96 V N 2.160 122.151 119.914 0.127 0.000 2.407 96 V HA -0.192 3.929 4.120 0.002 0.000 0.248 96 V C 2.343 178.562 176.094 0.208 0.000 1.055 96 V CA 1.868 64.267 62.300 0.165 0.000 1.049 96 V CB -0.367 31.509 31.823 0.089 0.000 0.662 96 V HN 0.311 nan 8.190 nan 0.000 0.455 97 I N -0.459 120.191 120.570 0.133 0.000 2.252 97 I HA -0.224 3.948 4.170 0.002 0.000 0.245 97 I C 2.563 178.760 176.117 0.133 0.000 1.102 97 I CA 1.528 62.900 61.300 0.120 0.000 1.385 97 I CB -0.364 37.723 38.000 0.145 0.000 1.064 97 I HN 0.240 nan 8.210 nan 0.000 0.414 98 K N 0.552 121.029 120.400 0.128 0.000 2.032 98 K HA -0.193 4.128 4.320 0.002 0.000 0.209 98 K C 2.088 178.746 176.600 0.096 0.000 1.048 98 K CA 2.110 58.460 56.287 0.105 0.000 0.927 98 K CB -0.099 32.457 32.500 0.093 0.000 0.712 98 K HN 0.237 nan 8.250 nan 0.000 0.441 99 T N 0.683 115.303 114.554 0.110 0.000 2.708 99 T HA -0.129 4.223 4.350 0.002 0.000 0.266 99 T C 1.578 176.302 174.700 0.040 0.000 1.037 99 T CA 1.538 63.675 62.100 0.062 0.000 1.146 99 T CB -0.401 68.496 68.868 0.049 0.000 0.865 99 T HN 0.142 nan 8.240 nan 0.000 0.435 100 F N 1.557 121.481 119.950 -0.044 0.000 2.091 100 F HA -0.050 4.479 4.527 0.003 0.000 0.299 100 F C 2.658 178.392 175.800 -0.110 0.000 1.103 100 F CA 1.396 59.350 58.000 -0.076 0.000 1.228 100 F CB -0.967 37.972 39.000 -0.102 0.000 0.984 100 F HN 0.242 nan 8.300 nan 0.000 0.477 101 G N -0.889 107.955 108.800 0.072 0.000 2.404 101 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 101 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 101 G C 1.510 176.409 174.900 -0.002 0.000 1.174 101 G CA 0.673 45.760 45.100 -0.021 0.000 0.780 101 G HN 0.344 nan 8.290 nan 0.000 0.537 102 E N 0.334 120.545 120.200 0.018 0.000 2.171 102 E HA -0.121 4.230 4.350 0.002 0.000 0.197 102 E C 1.956 178.543 176.600 -0.022 0.000 0.997 102 E CA 0.866 57.269 56.400 0.006 0.000 0.810 102 E CB -0.044 29.662 29.700 0.009 0.000 0.738 102 E HN 0.372 nan 8.360 nan 0.000 0.467 103 K N -0.589 119.781 120.400 -0.050 0.000 2.417 103 K HA 0.097 4.418 4.320 0.002 0.000 0.196 103 K C 0.690 177.247 176.600 -0.071 0.000 1.023 103 K CA 0.400 56.640 56.287 -0.078 0.000 1.122 103 K CB 0.801 33.219 32.500 -0.137 0.000 0.850 103 K HN 0.203 nan 8.250 nan 0.000 0.521 104 G N 2.364 111.129 108.800 -0.059 0.000 2.176 104 G HA2 -0.259 3.703 3.960 0.002 0.000 0.252 104 G HA3 -0.259 3.703 3.960 0.002 0.000 0.252 104 G C 0.008 174.866 174.900 -0.071 0.000 1.024 104 G CA 0.180 45.243 45.100 -0.061 0.000 0.755 104 G HN 0.121 nan 8.290 nan 0.000 0.507 109 G N 3.567 112.618 108.800 0.419 0.000 2.523 109 G HA2 0.674 4.636 3.960 0.002 0.000 0.291 109 G HA3 0.674 4.636 3.960 0.002 0.000 0.291 109 G C -2.060 173.044 174.900 0.340 0.000 1.450 109 G CA -0.589 44.686 45.100 0.291 0.000 0.790 109 G HN 0.873 nan 8.290 nan 0.000 0.496 110 H N -2.036 117.152 119.070 0.195 0.000 2.960 110 H HA 0.718 5.275 4.556 0.002 0.000 0.338 110 H C 0.906 176.293 175.328 0.098 0.000 1.261 110 H CA -0.146 55.989 56.048 0.146 0.000 1.136 110 H CB 1.179 31.037 29.762 0.159 0.000 1.875 110 H HN 1.626 nan 8.280 nan 0.000 0.550 111 C N 0.391 119.785 119.300 0.156 0.000 1.976 111 C HA -0.369 4.092 4.460 0.002 0.000 0.111 111 C C 2.471 177.467 174.990 0.010 0.000 0.830 111 C CA 3.182 62.271 59.018 0.118 0.000 0.873 111 C CB -1.747 26.053 27.740 0.100 0.000 3.215 111 C HN 1.190 nan 8.230 nan 0.000 1.057 112 A N 1.018 123.793 122.820 -0.075 0.000 2.307 112 A HA 0.477 4.798 4.320 0.002 0.000 0.218 112 A C 1.910 179.290 177.584 -0.340 0.000 1.228 112 A CA 1.825 53.764 52.037 -0.164 0.000 0.857 112 A CB -0.871 18.037 19.000 -0.153 0.000 0.897 112 A HN 1.926 nan 8.150 nan 0.000 0.495 113 G N 0.811 109.428 108.800 -0.306 0.000 2.469 113 G HA2 0.051 4.013 3.960 0.002 0.000 0.219 113 G HA3 0.051 4.013 3.960 0.002 0.000 0.219 113 G C 1.108 175.418 174.900 -0.984 0.000 1.150 113 G CA 0.986 45.707 45.100 -0.631 0.000 0.763 113 G HN 0.846 nan 8.290 nan 0.000 0.561 118 D N 1.158 121.537 120.400 -0.035 0.000 2.123 118 D HA -0.179 4.462 4.640 0.002 0.000 0.196 118 D C 2.084 178.460 176.300 0.126 0.000 0.992 118 D CA 1.741 55.726 54.000 -0.025 0.000 0.833 118 D CB -0.190 40.550 40.800 -0.101 0.000 0.954 118 D HN 0.097 nan 8.370 nan 0.000 0.455 119 F N 1.048 120.987 119.950 -0.019 0.000 2.192 119 F HA -0.138 4.390 4.527 0.002 0.000 0.301 119 F C 2.672 178.489 175.800 0.029 0.000 1.079 119 F CA 1.649 59.650 58.000 0.002 0.000 1.303 119 F CB -1.547 37.447 39.000 -0.010 0.000 1.024 119 F HN 0.163 nan 8.300 nan 0.000 0.494 120 T N -3.488 111.203 114.554 0.229 0.000 3.100 120 T HA 0.362 4.714 4.350 0.002 0.000 0.253 120 T C 1.897 176.668 174.700 0.118 0.000 1.118 120 T CA 0.766 62.961 62.100 0.159 0.000 1.058 120 T CB -0.036 68.921 68.868 0.148 0.000 0.953 120 T HN 0.459 nan 8.240 nan 0.000 0.515 121 G N 2.305 111.171 108.800 0.109 0.000 2.234 121 G HA2 -0.359 3.603 3.960 0.002 0.000 0.260 121 G HA3 -0.359 3.603 3.960 0.002 0.000 0.260 121 G C 0.906 175.842 174.900 0.059 0.000 0.987 121 G CA 0.407 45.550 45.100 0.071 0.000 0.625 121 G HN 0.940 nan 8.290 nan 0.000 0.532 122 I N -0.220 120.405 120.570 0.093 0.000 2.700 122 I HA 0.038 4.209 4.170 0.002 0.000 0.261 122 I C 2.263 178.446 176.117 0.110 0.000 1.219 122 I CA 2.090 63.476 61.300 0.142 0.000 1.463 122 I CB -0.683 37.442 38.000 0.208 0.000 1.092 122 I HN 0.272 nan 8.210 nan 0.000 0.452 123 T N -1.644 112.856 114.554 -0.090 0.000 3.148 123 T HA 0.133 4.484 4.350 0.002 0.000 0.253 123 T C 0.719 175.288 174.700 -0.219 0.000 1.134 123 T CA -0.444 61.414 62.100 -0.403 0.000 1.051 123 T CB -0.467 68.144 68.868 -0.429 0.000 0.959 123 T HN 0.265 nan 8.240 nan 0.000 0.525 124 K N 2.033 122.387 120.400 -0.077 0.000 2.476 124 K HA 0.097 4.418 4.320 0.002 0.000 0.273 124 K C 1.500 178.070 176.600 -0.051 0.000 1.056 124 K CA 1.049 57.311 56.287 -0.042 0.000 1.150 124 K CB -0.557 31.942 32.500 -0.002 0.000 0.838 124 K HN 0.554 nan 8.250 nan 0.000 0.486 125 G N 2.364 111.131 108.800 -0.055 0.000 2.175 125 G HA2 -0.274 3.687 3.960 0.002 0.000 0.265 125 G HA3 -0.274 3.687 3.960 0.002 0.000 0.265 125 G C -0.123 174.742 174.900 -0.059 0.000 0.979 125 G CA 0.375 45.448 45.100 -0.044 0.000 0.663 125 G HN 0.486 nan 8.290 nan 0.000 0.533 126 K N 0.400 120.732 120.400 -0.114 0.000 2.138 126 K HA 0.441 4.762 4.320 0.002 0.000 0.263 126 K C 0.413 176.931 176.600 -0.138 0.000 0.965 126 K CA -0.727 55.483 56.287 -0.128 0.000 0.868 126 K CB 1.515 33.877 32.500 -0.230 0.000 1.083 126 K HN 0.233 nan 8.250 nan 0.000 0.443 127 K N 1.291 121.638 120.400 -0.088 0.000 2.368 127 K HA 0.197 4.519 4.320 0.002 0.000 0.282 127 K C 0.072 176.624 176.600 -0.080 0.000 1.035 127 K CA -0.341 55.901 56.287 -0.075 0.000 0.973 127 K CB 0.705 33.174 32.500 -0.052 0.000 0.957 127 K HN 0.426 nan 8.250 nan 0.000 0.474 128 V N -0.820 119.049 119.914 -0.074 0.000 2.876 128 V HA 0.808 4.930 4.120 0.002 0.000 0.312 128 V C -0.723 175.354 176.094 -0.027 0.000 1.085 128 V CA -1.199 61.074 62.300 -0.045 0.000 0.945 128 V CB 1.768 33.548 31.823 -0.072 0.000 1.017 128 V HN 0.769 nan 8.190 nan 0.000 0.428 129 A N 2.564 125.385 122.820 0.002 0.000 2.306 129 A HA 0.949 5.270 4.320 0.002 0.000 0.314 129 A C -0.474 177.114 177.584 0.006 0.000 1.164 129 A CA -0.542 51.494 52.037 -0.001 0.000 0.822 129 A CB 1.546 20.550 19.000 0.007 0.000 1.130 129 A HN 2.075 nan 8.150 nan 0.000 0.496 130 V N 2.392 122.304 119.914 -0.003 0.000 3.120 130 V HA 0.312 4.434 4.120 0.002 0.000 0.303 130 V C -0.693 175.418 176.094 0.028 0.000 1.238 130 V CA -0.828 61.474 62.300 0.003 0.000 1.008 130 V CB 1.962 33.764 31.823 -0.034 0.000 1.064 130 V HN 1.100 nan 8.190 nan 0.000 0.434 131 H N 5.976 125.033 119.070 -0.021 0.000 3.001 131 H HA 0.171 4.728 4.556 0.001 0.000 0.334 131 H C -1.914 173.407 175.328 -0.011 0.000 1.034 131 H CA -0.172 55.873 56.048 -0.005 0.000 1.420 131 H CB 1.971 31.732 29.762 -0.001 0.000 1.405 131 H HN 0.449 nan 8.280 nan 0.000 0.593 132 P HA -0.198 nan 4.420 nan 0.000 0.216 132 P C 1.762 179.120 177.300 0.098 0.000 1.154 132 P CA 1.374 64.439 63.100 -0.058 0.000 0.865 132 P CB 0.154 31.770 31.700 -0.141 0.000 0.789 133 L N -1.903 119.506 121.223 0.310 0.000 2.275 133 L HA -0.082 4.259 4.340 0.002 0.000 0.215 133 L C 2.241 179.182 176.870 0.118 0.000 1.119 133 L CA 1.252 56.214 54.840 0.203 0.000 0.790 133 L CB -0.818 41.355 42.059 0.190 0.000 0.919 133 L HN -0.036 nan 8.230 nan 0.000 0.443 134 A N -0.613 122.282 122.820 0.126 0.000 2.195 134 A HA -0.068 4.253 4.320 0.002 0.000 0.210 134 A C 2.276 179.868 177.584 0.013 0.000 1.165 134 A CA 0.328 52.386 52.037 0.035 0.000 0.806 134 A CB -0.142 18.850 19.000 -0.013 0.000 0.847 134 A HN 0.235 nan 8.150 nan 0.000 0.482 135 K N 0.594 121.010 120.400 0.026 0.000 2.044 135 K HA -0.154 4.167 4.320 0.002 0.000 0.210 135 K C -1.074 175.528 176.600 0.002 0.000 1.049 135 K CA 2.000 58.288 56.287 0.001 0.000 0.927 135 K CB -0.780 31.719 32.500 -0.001 0.000 0.713 135 K HN 0.328 nan 8.250 nan 0.000 0.443 136 P HA -0.084 nan 4.420 nan 0.000 0.225 136 P C 0.342 177.660 177.300 0.030 0.000 1.148 136 P CA 1.233 64.345 63.100 0.020 0.000 0.779 136 P CB 0.057 31.773 31.700 0.026 0.000 0.780 137 A N -0.858 121.984 122.820 0.035 0.000 2.208 137 A HA 0.030 4.351 4.320 0.002 0.000 0.209 137 A C 0.973 178.587 177.584 0.049 0.000 1.161 137 A CA 0.313 52.394 52.037 0.073 0.000 0.782 137 A CB -0.711 18.353 19.000 0.108 0.000 0.816 137 A HN 0.022 nan 8.150 nan 0.000 0.477 138 I N 1.448 122.016 120.570 -0.003 0.000 2.347 138 I HA 0.055 4.226 4.170 0.002 0.000 0.294 138 I C 0.864 176.980 176.117 -0.002 0.000 1.090 138 I CA 0.446 61.731 61.300 -0.026 0.000 1.314 138 I CB 0.128 38.095 38.000 -0.055 0.000 1.423 138 I HN 0.542 nan 8.210 nan 0.000 0.503 139 Q N 3.580 123.389 119.800 0.016 0.000 2.369 139 Q HA 0.133 4.474 4.340 0.002 0.000 0.254 139 Q C 1.030 177.031 176.000 0.002 0.000 0.858 139 Q CA 0.156 55.967 55.803 0.015 0.000 0.961 139 Q CB 0.269 29.027 28.738 0.033 0.000 1.119 139 Q HN 0.539 nan 8.270 nan 0.000 0.538 140 N N 1.318 120.017 118.700 -0.001 0.000 2.251 140 N HA -0.004 4.738 4.740 0.002 0.000 0.181 140 N C 0.968 176.447 175.510 -0.053 0.000 1.019 140 N CA 0.960 54.000 53.050 -0.017 0.000 0.862 140 N CB 0.099 38.584 38.487 -0.004 0.000 0.992 140 N HN 0.220 nan 8.380 nan 0.000 0.429 141 G N 0.183 108.932 108.800 -0.084 0.000 2.525 141 G HA2 0.564 4.525 3.960 0.002 0.000 0.287 141 G HA3 0.564 4.525 3.960 0.002 0.000 0.287 141 G C -0.629 174.221 174.900 -0.084 0.000 1.350 141 G CA -0.530 44.496 45.100 -0.123 0.000 1.039 141 G HN 0.064 nan 8.290 nan 0.000 0.513 142 I N 1.285 121.802 120.570 -0.089 0.000 2.428 142 I HA 0.376 4.548 4.170 0.002 0.000 0.279 142 I C 0.598 176.679 176.117 -0.059 0.000 1.040 142 I CA -0.499 60.764 61.300 -0.061 0.000 1.171 142 I CB 1.345 39.313 38.000 -0.053 0.000 1.312 142 I HN 0.459 nan 8.210 nan 0.000 0.470 143 A N 4.686 127.476 122.820 -0.050 0.000 2.450 143 A HA 0.563 4.884 4.320 0.002 0.000 0.255 143 A C 0.536 178.098 177.584 -0.037 0.000 1.096 143 A CA -0.041 51.968 52.037 -0.045 0.000 0.778 143 A CB 0.165 19.142 19.000 -0.039 0.000 1.031 143 A HN 0.696 nan 8.150 nan 0.000 0.494 144 T N -1.120 113.412 114.554 -0.036 0.000 2.938 144 T HA 0.506 4.858 4.350 0.002 0.000 0.285 144 T C -0.153 174.528 174.700 -0.032 0.000 1.028 144 T CA -0.536 61.544 62.100 -0.033 0.000 1.005 144 T CB 1.333 70.181 68.868 -0.034 0.000 1.157 144 T HN 0.393 nan 8.240 nan 0.000 0.550 145 D N 0.155 120.536 120.400 -0.031 0.000 2.328 145 D HA 0.150 4.791 4.640 0.002 0.000 0.221 145 D C 0.319 176.597 176.300 -0.037 0.000 1.072 145 D CA 0.067 54.046 54.000 -0.034 0.000 0.850 145 D CB 0.223 41.005 40.800 -0.029 0.000 0.922 145 D HN 0.465 nan 8.370 nan 0.000 0.516 146 E N 0.681 120.858 120.200 -0.038 0.000 2.408 146 E HA 0.057 4.408 4.350 0.002 0.000 0.259 146 E C 1.243 177.812 176.600 -0.052 0.000 1.110 146 E CA 0.019 56.392 56.400 -0.045 0.000 0.929 146 E CB 1.097 30.769 29.700 -0.047 0.000 0.971 146 E HN 0.025 nan 8.360 nan 0.000 0.438 147 K N 0.238 120.596 120.400 -0.070 0.000 2.097 147 K HA -0.043 4.278 4.320 0.002 0.000 0.205 147 K C 0.680 177.224 176.600 -0.093 0.000 1.050 147 K CA 0.957 57.190 56.287 -0.091 0.000 0.938 147 K CB 0.121 32.533 32.500 -0.146 0.000 0.718 147 K HN 0.540 nan 8.250 nan 0.000 0.442 148 S N -0.372 115.273 115.700 -0.091 0.000 2.596 148 S HA 0.434 4.906 4.470 0.002 0.000 0.270 148 S C -1.469 173.103 174.600 -0.046 0.000 1.155 148 S CA -1.197 56.972 58.200 -0.052 0.000 0.827 148 S CB 2.525 65.686 63.200 -0.066 0.000 1.130 148 S HN -0.113 nan 8.310 nan 0.000 0.467 149 E N 0.578 120.765 120.200 -0.021 0.000 2.290 149 E HA 0.505 4.857 4.350 0.002 0.000 0.274 149 E C -1.402 175.153 176.600 -0.076 0.000 0.889 149 E CA -0.350 56.024 56.400 -0.044 0.000 0.760 149 E CB 2.206 31.889 29.700 -0.028 0.000 1.206 149 E HN 0.701 nan 8.360 nan 0.000 0.419 150 I N 2.129 122.602 120.570 -0.161 0.000 2.382 150 I HA 0.274 4.446 4.170 0.002 0.000 0.286 150 I C -0.659 175.314 176.117 -0.240 0.000 1.002 150 I CA -0.518 60.564 61.300 -0.363 0.000 1.135 150 I CB 1.396 39.074 38.000 -0.536 0.000 1.288 150 I HN 0.201 nan 8.210 nan 0.000 0.448 151 D N 5.218 125.517 120.400 -0.169 0.000 2.479 151 D HA 0.497 5.138 4.640 0.002 0.000 0.246 151 D C 0.378 176.709 176.300 0.051 0.000 1.336 151 D CA 0.696 54.667 54.000 -0.048 0.000 0.967 151 D CB 1.524 42.316 40.800 -0.013 0.000 1.275 151 D HN 0.761 nan 8.370 nan 0.000 0.577 152 G N 4.573 113.379 108.800 0.011 0.000 2.565 152 G HA2 -0.352 3.610 3.960 0.002 0.000 0.295 152 G HA3 -0.352 3.610 3.960 0.002 0.000 0.295 152 G C 0.797 175.728 174.900 0.052 0.000 1.165 152 G CA 0.220 45.357 45.100 0.062 0.000 0.977 152 G HN 0.536 nan 8.290 nan 0.000 0.546 153 N N 0.916 119.637 118.700 0.035 0.000 2.398 153 N HA 0.208 4.950 4.740 0.002 0.000 0.188 153 N C -0.010 175.442 175.510 -0.096 0.000 1.122 153 N CA 0.471 53.495 53.050 -0.044 0.000 0.866 153 N CB 0.038 38.378 38.487 -0.246 0.000 0.970 153 N HN 0.305 nan 8.380 nan 0.000 0.462 154 F N 0.307 120.315 119.950 0.096 0.000 2.404 154 F HA 0.379 4.907 4.527 0.002 0.000 0.354 154 F C -0.072 175.757 175.800 0.048 0.000 1.122 154 F CA -0.733 57.345 58.000 0.130 0.000 1.080 154 F CB 0.619 39.648 39.000 0.048 0.000 1.131 154 F HN -0.201 nan 8.300 nan 0.000 0.471 155 F N 1.937 122.032 119.950 0.241 0.000 2.434 155 F HA 0.413 4.941 4.527 0.002 0.000 0.367 155 F C 0.016 175.968 175.800 0.253 0.000 1.093 155 F CA -0.811 57.309 58.000 0.199 0.000 1.085 155 F CB 1.535 40.627 39.000 0.155 0.000 1.322 155 F HN 0.373 nan 8.300 nan 0.000 0.452 156 T N 0.132 114.876 114.554 0.315 0.000 2.876 156 T HA 0.904 5.255 4.350 0.002 0.000 0.289 156 T C -0.637 174.169 174.700 0.176 0.000 1.014 156 T CA -0.882 61.383 62.100 0.276 0.000 0.986 156 T CB 2.070 71.079 68.868 0.236 0.000 1.021 156 T HN 0.570 nan 8.240 nan 0.000 0.458 157 A N 1.817 124.751 122.820 0.189 0.000 2.374 157 A HA 0.574 4.895 4.320 0.002 0.000 0.317 157 A C 1.125 178.779 177.584 0.117 0.000 1.094 157 A CA -0.860 51.245 52.037 0.115 0.000 0.765 157 A CB 1.679 20.738 19.000 0.098 0.000 1.268 157 A HN 1.026 nan 8.150 nan 0.000 0.438 158 Q N -0.007 119.825 119.800 0.053 0.000 2.077 158 Q HA -0.180 4.162 4.340 0.002 0.000 0.206 158 Q C 0.096 176.163 176.000 0.112 0.000 0.989 158 Q CA 2.487 58.316 55.803 0.043 0.000 0.853 158 Q CB 0.023 28.751 28.738 -0.017 0.000 0.907 158 Q HN 0.951 nan 8.270 nan 0.000 0.418 159 D N -3.716 116.763 120.400 0.132 0.000 2.992 159 D HA 0.044 4.685 4.640 0.002 0.000 0.349 159 D C -0.092 176.277 176.300 0.116 0.000 1.393 159 D CA -0.416 53.721 54.000 0.228 0.000 0.887 159 D CB 0.012 40.953 40.800 0.235 0.000 1.447 159 D HN -0.152 nan 8.370 nan 0.000 0.524 160 E N -0.737 119.516 120.200 0.089 0.000 2.153 160 E HA -0.066 4.285 4.350 0.002 0.000 0.194 160 E C 1.075 177.639 176.600 -0.060 0.000 0.988 160 E CA 1.768 58.082 56.400 -0.144 0.000 0.811 160 E CB -0.550 29.111 29.700 -0.065 0.000 0.746 160 E HN 0.573 nan 8.360 nan 0.000 0.466 161 N N -0.887 117.837 118.700 0.039 0.000 2.461 161 N HA -0.071 4.671 4.740 0.002 0.000 0.188 161 N C 0.965 176.606 175.510 0.218 0.000 1.134 161 N CA 1.190 54.304 53.050 0.108 0.000 0.878 161 N CB 0.067 38.612 38.487 0.096 0.000 0.972 161 N HN 0.131 nan 8.380 nan 0.000 0.456 162 T N -3.329 111.277 114.554 0.087 0.000 3.044 162 T HA 0.325 4.677 4.350 0.002 0.000 0.260 162 T C 1.383 175.972 174.700 -0.186 0.000 1.019 162 T CA -0.408 61.661 62.100 -0.051 0.000 0.921 162 T CB -0.407 68.411 68.868 -0.083 0.000 1.053 162 T HN 0.097 nan 8.240 nan 0.000 0.533 163 I N 1.636 122.150 120.570 -0.094 0.000 2.194 163 I HA -0.162 4.010 4.170 0.002 0.000 0.246 163 I C 2.779 178.837 176.117 -0.099 0.000 1.093 163 I CA 1.790 63.003 61.300 -0.146 0.000 1.355 163 I CB -0.409 37.388 38.000 -0.339 0.000 1.046 163 I HN 0.551 nan 8.210 nan 0.000 0.413 164 W N 2.415 123.654 121.300 -0.101 0.000 2.331 164 W HA -0.184 4.476 4.660 0.001 0.000 0.291 164 W C 1.429 177.937 176.519 -0.018 0.000 1.214 164 W CA 1.209 58.516 57.345 -0.062 0.000 1.228 164 W CB -1.956 27.470 29.460 -0.058 0.000 1.135 164 W HN 0.198 nan 8.180 nan 0.000 0.537 168 P HA -0.105 nan 4.420 nan 0.000 0.216 168 P C 1.081 178.452 177.300 0.119 0.000 1.150 168 P CA 1.756 64.918 63.100 0.104 0.000 0.837 168 P CB 0.070 31.828 31.700 0.097 0.000 0.786 169 K N -0.652 119.834 120.400 0.143 0.000 2.097 169 K HA -0.059 4.262 4.320 0.002 0.000 0.205 169 K C 1.933 178.667 176.600 0.223 0.000 1.050 169 K CA 1.106 57.513 56.287 0.200 0.000 0.938 169 K CB -0.748 31.896 32.500 0.240 0.000 0.718 169 K HN 0.020 nan 8.250 nan 0.000 0.442 170 V N 1.923 121.952 119.914 0.191 0.000 2.307 170 V HA -0.248 3.874 4.120 0.002 0.000 0.245 170 V C 2.243 178.370 176.094 0.054 0.000 1.045 170 V CA 1.366 63.683 62.300 0.027 0.000 1.024 170 V CB -0.379 31.513 31.823 0.114 0.000 0.651 170 V HN 0.244 nan 8.190 nan 0.000 0.449 171 I N 0.479 121.127 120.570 0.130 0.000 2.163 171 I HA -0.235 3.936 4.170 0.002 0.000 0.243 171 I C 2.624 178.795 176.117 0.091 0.000 1.085 171 I CA 2.103 63.489 61.300 0.143 0.000 1.347 171 I CB -1.241 36.842 38.000 0.139 0.000 1.044 171 I HN 0.472 nan 8.210 nan 0.000 0.408 172 E N 1.573 121.825 120.200 0.087 0.000 2.085 172 E HA -0.198 4.153 4.350 0.002 0.000 0.194 172 E C 2.134 178.767 176.600 0.056 0.000 0.994 172 E CA 1.934 58.378 56.400 0.074 0.000 0.801 172 E CB -0.225 29.526 29.700 0.086 0.000 0.743 172 E HN 0.394 nan 8.360 nan 0.000 0.453 173 A N 0.022 122.868 122.820 0.044 0.000 2.067 173 A HA -0.016 4.306 4.320 0.002 0.000 0.219 173 A C 2.079 179.642 177.584 -0.036 0.000 1.158 173 A CA 1.071 53.111 52.037 0.004 0.000 0.661 173 A CB -0.346 18.615 19.000 -0.064 0.000 0.801 173 A HN 0.362 nan 8.150 nan 0.000 0.452 174 L N -0.969 120.234 121.223 -0.032 0.000 2.607 174 L HA 0.084 4.426 4.340 0.002 0.000 0.228 174 L C 0.597 177.459 176.870 -0.014 0.000 1.123 174 L CA -0.146 54.668 54.840 -0.042 0.000 0.890 174 L CB -0.034 41.991 42.059 -0.057 0.000 1.103 174 L HN 0.078 nan 8.230 nan 0.000 0.468 175 K N 0.000 120.406 120.400 0.010 0.000 2.780 175 K HA 0.000 4.321 4.320 0.002 0.000 0.191 175 K CA 0.000 56.296 56.287 0.014 0.000 0.838 175 K CB 0.000 32.517 32.500 0.028 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543