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 1npb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQSLNHLTL AVSDLQKSVT FWHELLGLTL HARWNTGAYL TCGDLWVCLS DATA SEQUENCE YDEARQYVPP QESDYTHYAF TVAEEDFEPL SQRLEQAGVT IWKQNKSEGA DATA SEQUENCE SFYFLDPDGH KLELHVGSLA ARLAACREKP YAGMVFTSDE 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 2.647 123.865 121.223 -0.009 0.000 2.367 2 L HA 0.378 4.718 4.340 0.000 0.000 0.275 2 L C 1.369 178.235 176.870 -0.006 0.000 1.129 2 L CA -0.295 54.538 54.840 -0.012 0.000 0.839 2 L CB 1.198 43.245 42.059 -0.020 0.000 1.133 2 L HN 1.064 nan 8.230 nan 0.000 0.453 3 Q N 1.402 121.201 119.800 -0.003 0.000 2.212 3 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 3 Q C 0.153 176.157 176.000 0.005 0.000 0.950 3 Q CA 0.748 56.553 55.803 0.004 0.000 0.863 3 Q CB 0.591 29.334 28.738 0.009 0.000 0.944 3 Q HN 0.893 nan 8.270 nan 0.000 0.465 4 S N -1.517 114.183 115.700 0.001 0.000 2.656 4 S HA 0.227 4.697 4.470 0.000 0.000 0.265 4 S C -1.498 173.094 174.600 -0.013 0.000 1.110 4 S CA -1.088 57.113 58.200 0.002 0.000 0.821 4 S CB 0.376 63.587 63.200 0.018 0.000 1.099 4 S HN 0.076 nan 8.310 nan 0.000 0.471 5 L N 2.861 124.074 121.223 -0.017 0.000 2.462 5 L HA 0.373 4.713 4.340 0.000 0.000 0.272 5 L C 1.483 178.339 176.870 -0.023 0.000 1.166 5 L CA 0.361 55.174 54.840 -0.045 0.000 0.880 5 L CB -0.065 41.965 42.059 -0.047 0.000 1.142 5 L HN 0.877 nan 8.230 nan 0.000 0.473 6 N N 3.208 121.867 118.700 -0.069 0.000 2.197 6 N HA -0.038 4.702 4.740 0.000 0.000 0.184 6 N C -0.298 175.236 175.510 0.040 0.000 1.030 6 N CA 1.028 54.084 53.050 0.009 0.000 0.851 6 N CB 0.266 38.752 38.487 -0.003 0.000 1.003 6 N HN 0.836 nan 8.380 nan 0.000 0.430 7 H N -1.692 117.219 119.070 -0.264 0.000 3.037 7 H HA 0.307 4.863 4.556 0.000 0.000 0.336 7 H C -1.734 173.370 175.328 -0.373 0.000 1.323 7 H CA -0.867 54.924 56.048 -0.430 0.000 1.159 7 H CB 0.769 29.810 29.762 -1.201 0.000 1.882 7 H HN -0.013 nan 8.280 nan 0.000 0.535 8 L N 1.766 122.866 121.223 -0.206 0.000 2.287 8 L HA 0.446 4.786 4.340 0.000 0.000 0.287 8 L C -0.638 176.087 176.870 -0.241 0.000 1.022 8 L CA 0.157 54.835 54.840 -0.271 0.000 0.814 8 L CB 1.634 43.520 42.059 -0.288 0.000 1.217 8 L HN 0.752 nan 8.230 nan 0.000 0.420 9 T N 6.528 120.948 114.554 -0.223 0.000 2.771 9 T HA 0.584 4.934 4.350 0.000 0.000 0.281 9 T C -0.383 174.161 174.700 -0.260 0.000 0.982 9 T CA -0.270 61.728 62.100 -0.170 0.000 0.978 9 T CB 0.743 69.579 68.868 -0.054 0.000 0.930 9 T HN 0.436 nan 8.240 nan 0.000 0.447 10 L N 2.618 123.653 121.223 -0.312 0.000 2.333 10 L HA 0.669 5.009 4.340 0.000 0.000 0.280 10 L C 0.523 177.303 176.870 -0.150 0.000 1.004 10 L CA -1.293 53.303 54.840 -0.406 0.000 0.820 10 L CB 1.459 43.080 42.059 -0.731 0.000 1.247 10 L HN 0.654 nan 8.230 nan 0.000 0.416 11 A N 3.624 126.457 122.820 0.023 0.000 2.454 11 A HA 0.526 4.846 4.320 0.000 0.000 0.260 11 A C -0.073 177.605 177.584 0.158 0.000 1.106 11 A CA -0.261 51.815 52.037 0.064 0.000 0.780 11 A CB 0.350 19.373 19.000 0.038 0.000 1.044 11 A HN 0.593 nan 8.150 nan 0.000 0.498 12 V N 0.633 120.587 119.914 0.066 0.000 3.001 12 V HA 0.779 4.899 4.120 0.000 0.000 0.314 12 V C 0.632 176.786 176.094 0.099 0.000 1.099 12 V CA 0.152 62.520 62.300 0.114 0.000 0.989 12 V CB 1.623 33.520 31.823 0.123 0.000 1.040 12 V HN 1.213 nan 8.190 nan 0.000 0.434 13 S N -0.388 115.396 115.700 0.139 0.000 2.483 13 S HA 0.211 4.681 4.470 0.000 0.000 0.221 13 S C 0.410 175.185 174.600 0.292 0.000 1.030 13 S CA 0.788 59.102 58.200 0.190 0.000 0.925 13 S CB 0.002 63.275 63.200 0.123 0.000 0.795 13 S HN 0.973 nan 8.310 nan 0.000 0.511 14 D N 0.540 121.055 120.400 0.192 0.000 2.330 14 D HA 0.257 4.897 4.640 0.000 0.000 0.249 14 D C 0.402 176.753 176.300 0.084 0.000 1.306 14 D CA -0.494 53.572 54.000 0.110 0.000 0.956 14 D CB 1.225 42.073 40.800 0.080 0.000 1.261 14 D HN 0.100 nan 8.370 nan 0.000 0.544 15 L N 3.690 124.936 121.223 0.038 0.000 2.042 15 L HA -0.155 4.185 4.340 0.000 0.000 0.210 15 L C 2.124 179.001 176.870 0.011 0.000 1.076 15 L CA 2.185 57.023 54.840 -0.003 0.000 0.749 15 L CB -0.529 41.465 42.059 -0.108 0.000 0.893 15 L HN 0.439 nan 8.230 nan 0.000 0.432 16 Q N 0.015 119.815 119.800 0.000 0.000 2.030 16 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 16 Q C 2.322 178.370 176.000 0.079 0.000 0.986 16 Q CA 2.225 58.043 55.803 0.025 0.000 0.843 16 Q CB -0.234 28.508 28.738 0.008 0.000 0.904 16 Q HN 0.482 nan 8.270 nan 0.000 0.420 17 K N -0.683 119.768 120.400 0.086 0.000 2.063 17 K HA -0.104 4.216 4.320 0.000 0.000 0.208 17 K C 2.255 178.973 176.600 0.197 0.000 1.048 17 K CA 1.566 57.926 56.287 0.122 0.000 0.928 17 K CB -0.157 32.400 32.500 0.095 0.000 0.713 17 K HN 0.140 nan 8.250 nan 0.000 0.442 18 S N 0.154 115.977 115.700 0.205 0.000 2.368 18 S HA -0.096 4.374 4.470 0.000 0.000 0.224 18 S C 1.990 176.865 174.600 0.457 0.000 1.029 18 S CA 1.032 59.438 58.200 0.343 0.000 0.988 18 S CB -0.080 63.286 63.200 0.277 0.000 0.838 18 S HN 0.044 nan 8.310 nan 0.000 0.462 19 V N 1.820 121.898 119.914 0.274 0.000 2.358 19 V HA -0.169 3.951 4.120 0.000 0.000 0.246 19 V C 2.518 178.796 176.094 0.307 0.000 1.047 19 V CA 2.016 64.474 62.300 0.263 0.000 1.035 19 V CB -1.315 30.578 31.823 0.117 0.000 0.658 19 V HN 0.497 nan 8.190 nan 0.000 0.452 20 T N 0.089 114.788 114.554 0.241 0.000 2.699 20 T HA -0.259 4.091 4.350 0.000 0.000 0.268 20 T C 1.653 176.478 174.700 0.210 0.000 1.036 20 T CA 2.285 64.506 62.100 0.202 0.000 1.147 20 T CB -0.425 68.532 68.868 0.149 0.000 0.862 20 T HN 0.499 nan 8.240 nan 0.000 0.446 21 F N -0.235 119.777 119.950 0.103 0.000 2.084 21 F HA -0.021 4.506 4.527 0.000 0.000 0.296 21 F C 1.901 177.661 175.800 -0.065 0.000 1.111 21 F CA 1.134 59.128 58.000 -0.010 0.000 1.224 21 F CB -0.235 38.739 39.000 -0.043 0.000 0.991 21 F HN 0.164 nan 8.300 nan 0.000 0.471 22 W N -0.871 120.647 121.300 0.364 0.000 2.418 22 W HA -0.090 4.570 4.660 0.000 0.000 0.292 22 W C 2.639 179.233 176.519 0.125 0.000 1.213 22 W CA 1.709 59.198 57.345 0.240 0.000 1.283 22 W CB -0.750 28.865 29.460 0.258 0.000 1.119 22 W HN 0.188 nan 8.180 nan 0.000 0.542 23 H N -0.441 118.784 119.070 0.258 0.000 2.355 23 H HA -0.021 4.535 4.556 0.000 0.000 0.303 23 H C 1.904 177.258 175.328 0.043 0.000 1.061 23 H CA 2.139 58.269 56.048 0.136 0.000 1.368 23 H CB -0.028 29.805 29.762 0.118 0.000 1.412 23 H HN -0.048 nan 8.280 nan 0.000 0.523 24 E N -0.340 119.757 120.200 -0.172 0.000 2.057 24 E HA 0.003 4.353 4.350 0.000 0.000 0.190 24 E C 2.071 178.530 176.600 -0.234 0.000 0.969 24 E CA 0.733 56.973 56.400 -0.267 0.000 0.812 24 E CB -0.289 29.339 29.700 -0.121 0.000 0.777 24 E HN 0.369 nan 8.360 nan 0.000 0.455 25 L N -0.206 120.869 121.223 -0.246 0.000 2.023 25 L HA 0.000 4.340 4.340 0.000 0.000 0.205 25 L C 1.765 178.411 176.870 -0.374 0.000 1.073 25 L CA 1.420 56.052 54.840 -0.346 0.000 0.745 25 L CB -0.370 41.377 42.059 -0.521 0.000 0.900 25 L HN 0.208 nan 8.230 nan 0.000 0.435 26 L N -0.014 120.967 121.223 -0.403 0.000 2.418 26 L HA 0.297 4.637 4.340 0.000 0.000 0.218 26 L C 1.633 178.412 176.870 -0.152 0.000 1.125 26 L CA 1.059 55.714 54.840 -0.309 0.000 0.835 26 L CB -0.882 40.966 42.059 -0.352 0.000 0.953 26 L HN 0.495 nan 8.230 nan 0.000 0.454 27 G N -0.657 108.061 108.800 -0.136 0.000 2.143 27 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 27 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 27 G C 0.184 175.099 174.900 0.025 0.000 0.991 27 G CA 0.121 45.158 45.100 -0.104 0.000 0.689 27 G HN 0.187 nan 8.290 nan 0.000 0.522 28 L N 0.902 122.205 121.223 0.133 0.000 2.467 28 L HA 0.503 4.843 4.340 0.000 0.000 0.270 28 L C 1.497 178.536 176.870 0.281 0.000 1.205 28 L CA 1.053 56.029 54.840 0.228 0.000 0.828 28 L CB 0.742 42.992 42.059 0.319 0.000 1.101 28 L HN 0.347 nan 8.230 nan 0.000 0.479 29 T N 2.847 117.525 114.554 0.206 0.000 2.832 29 T HA 0.368 4.718 4.350 0.000 0.000 0.296 29 T C -0.393 174.288 174.700 -0.032 0.000 0.968 29 T CA -0.682 61.476 62.100 0.097 0.000 1.107 29 T CB 0.172 69.026 68.868 -0.023 0.000 0.916 29 T HN 0.379 nan 8.240 nan 0.000 0.517 30 L N 5.956 127.082 121.223 -0.161 0.000 2.290 30 L HA 0.382 4.722 4.340 0.000 0.000 0.284 30 L C 0.949 177.646 176.870 -0.288 0.000 1.078 30 L CA 0.141 54.849 54.840 -0.219 0.000 0.815 30 L CB 0.503 42.276 42.059 -0.475 0.000 1.162 30 L HN 0.821 nan 8.230 nan 0.000 0.435 31 H N 4.273 123.369 119.070 0.043 0.000 2.506 31 H HA 0.513 5.069 4.556 0.000 0.000 0.289 31 H C 0.046 175.417 175.328 0.072 0.000 1.009 31 H CA 0.541 56.615 56.048 0.044 0.000 1.303 31 H CB 0.800 30.578 29.762 0.026 0.000 1.453 31 H HN 0.623 nan 8.280 nan 0.000 0.526 32 A N 0.585 123.559 122.820 0.256 0.000 2.606 32 A HA 0.636 4.956 4.320 0.000 0.000 0.293 32 A C -1.020 176.691 177.584 0.211 0.000 1.082 32 A CA -0.702 51.475 52.037 0.233 0.000 0.685 32 A CB 2.723 21.906 19.000 0.305 0.000 1.284 32 A HN 0.184 nan 8.150 nan 0.000 0.408 33 R N 0.147 120.772 120.500 0.208 0.000 2.626 33 R HA 0.581 4.921 4.340 0.000 0.000 0.274 33 R C -1.730 174.721 176.300 0.253 0.000 1.031 33 R CA -0.429 55.719 56.100 0.080 0.000 0.898 33 R CB 1.509 31.792 30.300 -0.028 0.000 1.222 33 R HN 1.063 nan 8.270 nan 0.000 0.455 34 W N 2.529 123.770 121.300 -0.099 0.000 3.429 34 W HA 0.460 5.120 4.660 0.000 0.000 0.355 34 W C -0.025 176.457 176.519 -0.061 0.000 1.131 34 W CA -0.757 56.543 57.345 -0.074 0.000 1.031 34 W CB 0.268 29.680 29.460 -0.080 0.000 1.534 34 W HN 0.525 nan 8.180 nan 0.000 0.605 35 N N -0.605 118.152 118.700 0.095 0.000 2.223 35 N HA -0.139 4.601 4.740 0.000 0.000 0.185 35 N C 1.021 176.405 175.510 -0.210 0.000 1.016 35 N CA 1.877 54.896 53.050 -0.052 0.000 0.863 35 N CB -0.098 38.408 38.487 0.033 0.000 0.983 35 N HN 0.567 nan 8.380 nan 0.000 0.429 36 T N -3.007 111.362 114.554 -0.308 0.000 3.288 36 T HA 0.560 4.910 4.350 0.000 0.000 0.293 36 T C 0.113 174.482 174.700 -0.552 0.000 1.008 36 T CA -0.519 61.446 62.100 -0.226 0.000 0.929 36 T CB 0.831 69.792 68.868 0.156 0.000 1.152 36 T HN 0.182 nan 8.240 nan 0.000 0.517 37 G N 0.004 107.889 108.800 -1.525 0.000 2.441 37 G HA2 0.707 4.667 3.960 0.000 0.000 0.294 37 G HA3 0.707 4.667 3.960 0.000 0.000 0.294 37 G C -2.007 171.710 174.900 -1.971 0.000 1.393 37 G CA -0.297 43.824 45.100 -1.632 0.000 0.796 37 G HN 0.778 nan 8.290 nan 0.000 0.494 38 A N -0.857 121.267 122.820 -1.160 0.000 2.594 38 A HA 0.825 5.145 4.320 0.000 0.000 0.295 38 A C -1.925 175.613 177.584 -0.075 0.000 1.071 38 A CA -0.639 51.072 52.037 -0.544 0.000 0.685 38 A CB 1.135 19.981 19.000 -0.256 0.000 1.285 38 A HN 0.873 nan 8.150 nan 0.000 0.405 39 Y N 0.761 121.228 120.300 0.279 0.000 2.341 39 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 39 Y C -0.425 175.635 175.900 0.267 0.000 0.965 39 Y CA -0.744 57.553 58.100 0.328 0.000 1.108 39 Y CB 1.842 40.471 38.460 0.282 0.000 1.180 39 Y HN 0.571 nan 8.280 nan 0.000 0.458 40 L N 2.169 123.671 121.223 0.464 0.000 2.327 40 L HA 0.727 5.067 4.340 0.000 0.000 0.258 40 L C -0.295 176.831 176.870 0.427 0.000 1.024 40 L CA -0.774 54.309 54.840 0.404 0.000 0.825 40 L CB 2.633 44.859 42.059 0.279 0.000 1.386 40 L HN 0.588 nan 8.230 nan 0.000 0.417 41 T N -2.825 111.985 114.554 0.428 0.000 2.893 41 T HA 0.560 4.910 4.350 0.000 0.000 0.291 41 T C -1.024 173.862 174.700 0.309 0.000 1.028 41 T CA -0.753 61.561 62.100 0.357 0.000 0.995 41 T CB 1.665 70.757 68.868 0.373 0.000 1.051 41 T HN 0.671 nan 8.240 nan 0.000 0.470 42 C N 3.081 122.560 119.300 0.298 0.000 2.386 42 C HA 0.778 5.238 4.460 0.000 0.000 0.318 42 C C 1.493 176.636 174.990 0.254 0.000 1.128 42 C CA 0.987 60.185 59.018 0.300 0.000 1.438 42 C CB -1.055 26.936 27.740 0.418 0.000 1.987 42 C HN 1.552 nan 8.230 nan 0.000 0.426 43 G N 5.948 114.871 108.800 0.205 0.000 2.651 43 G HA2 -0.300 3.660 3.960 0.000 0.000 0.315 43 G HA3 -0.300 3.660 3.960 0.000 0.000 0.315 43 G C 0.637 175.627 174.900 0.150 0.000 1.258 43 G CA 0.975 46.172 45.100 0.163 0.000 1.002 43 G HN 0.671 nan 8.290 nan 0.000 0.551 44 D N 0.407 120.884 120.400 0.128 0.000 2.371 44 D HA 0.088 4.728 4.640 0.000 0.000 0.221 44 D C 1.231 177.614 176.300 0.139 0.000 0.986 44 D CA 0.425 54.491 54.000 0.110 0.000 0.899 44 D CB -0.040 40.813 40.800 0.088 0.000 0.902 44 D HN 0.263 nan 8.370 nan 0.000 0.530 45 L N 1.546 122.874 121.223 0.176 0.000 2.315 45 L HA 0.160 4.500 4.340 0.000 0.000 0.283 45 L C -0.643 176.396 176.870 0.283 0.000 1.089 45 L CA -0.652 54.313 54.840 0.209 0.000 0.833 45 L CB 0.485 42.668 42.059 0.206 0.000 1.170 45 L HN -0.073 nan 8.230 nan 0.000 0.442 46 W N 7.272 128.603 121.300 0.052 0.000 2.356 46 W HA 0.465 5.125 4.660 -0.000 0.000 0.311 46 W C -1.304 175.252 176.519 0.061 0.000 1.328 46 W CA -0.786 56.574 57.345 0.025 0.000 1.251 46 W CB 0.643 30.076 29.460 -0.045 0.000 1.280 46 W HN 0.256 nan 8.180 nan 0.000 0.524 47 V N 8.021 128.195 119.914 0.433 0.000 2.495 47 V HA 0.327 4.447 4.120 0.000 0.000 0.298 47 V C -0.302 175.931 176.094 0.231 0.000 1.031 47 V CA -0.971 61.415 62.300 0.142 0.000 0.871 47 V CB 1.420 33.263 31.823 0.033 0.000 0.988 47 V HN 0.629 nan 8.190 nan 0.000 0.432 48 C N 7.179 126.506 119.300 0.044 0.000 2.345 48 C HA 0.683 5.143 4.460 0.000 0.000 0.323 48 C C -0.440 174.520 174.990 -0.049 0.000 1.276 48 C CA -0.725 58.412 59.018 0.198 0.000 1.543 48 C CB -0.202 27.718 27.740 0.300 0.000 2.211 48 C HN 0.850 nan 8.230 nan 0.000 0.493 49 L N 5.633 126.798 121.223 -0.097 0.000 2.264 49 L HA 0.479 4.819 4.340 0.000 0.000 0.289 49 L C 0.379 177.159 176.870 -0.150 0.000 1.044 49 L CA 0.236 54.965 54.840 -0.185 0.000 0.807 49 L CB 1.415 43.353 42.059 -0.203 0.000 1.192 49 L HN 0.767 nan 8.230 nan 0.000 0.425 50 S N 3.097 118.747 115.700 -0.083 0.000 2.596 50 S HA 0.315 4.785 4.470 0.000 0.000 0.318 50 S C -0.749 173.851 174.600 0.000 0.000 1.097 50 S CA -0.558 57.625 58.200 -0.028 0.000 1.080 50 S CB 0.579 63.802 63.200 0.039 0.000 0.991 50 S HN 0.386 nan 8.310 nan 0.000 0.471 51 Y N 4.324 124.568 120.300 -0.093 0.000 2.620 51 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 51 Y C -0.095 175.800 175.900 -0.009 0.000 1.186 51 Y CA 0.390 58.457 58.100 -0.055 0.000 1.467 51 Y CB 0.521 38.935 38.460 -0.077 0.000 1.262 51 Y HN 0.628 nan 8.280 nan 0.000 0.550 52 D N 5.853 125.739 120.400 -0.856 0.000 2.575 52 D HA 0.112 4.752 4.640 0.000 0.000 0.250 52 D C 0.518 176.327 176.300 -0.818 0.000 1.279 52 D CA -0.368 53.233 54.000 -0.665 0.000 0.925 52 D CB 1.186 41.822 40.800 -0.273 0.000 1.261 52 D HN 0.857 nan 8.370 nan 0.000 0.567 53 E N 2.263 122.025 120.200 -0.730 0.000 2.253 53 E HA -0.257 4.093 4.350 0.000 0.000 0.202 53 E C 1.147 177.645 176.600 -0.169 0.000 1.014 53 E CA 1.232 57.438 56.400 -0.323 0.000 0.823 53 E CB 0.264 29.902 29.700 -0.103 0.000 0.736 53 E HN 0.544 nan 8.360 nan 0.000 0.478 54 A N 0.649 123.369 122.820 -0.167 0.000 2.218 54 A HA 0.020 4.340 4.320 0.000 0.000 0.209 54 A C 1.222 178.751 177.584 -0.091 0.000 1.168 54 A CA -0.120 51.858 52.037 -0.098 0.000 0.804 54 A CB 0.085 19.037 19.000 -0.081 0.000 0.834 54 A HN -0.063 nan 8.150 nan 0.000 0.482 55 R N 0.660 121.087 120.500 -0.120 0.000 2.265 55 R HA 0.453 4.793 4.340 0.000 0.000 0.314 55 R C -0.497 175.778 176.300 -0.041 0.000 1.053 55 R CA 0.125 56.175 56.100 -0.084 0.000 0.931 55 R CB 0.197 30.450 30.300 -0.078 0.000 1.024 55 R HN 0.245 nan 8.270 nan 0.000 0.457 56 Q N 2.377 122.156 119.800 -0.036 0.000 2.495 56 Q HA 0.250 4.590 4.340 0.000 0.000 0.283 56 Q C -1.433 174.574 176.000 0.011 0.000 1.097 56 Q CA -0.946 54.864 55.803 0.012 0.000 0.836 56 Q CB 0.779 29.527 28.738 0.017 0.000 1.426 56 Q HN 0.598 nan 8.270 nan 0.000 0.459 57 Y N 0.262 120.530 120.300 -0.054 0.000 2.620 57 Y HA 0.308 4.858 4.550 -0.000 0.000 0.330 57 Y C -0.699 175.150 175.900 -0.085 0.000 1.186 57 Y CA 0.046 58.103 58.100 -0.072 0.000 1.467 57 Y CB 0.434 38.866 38.460 -0.046 0.000 1.262 57 Y HN 0.214 nan 8.280 nan 0.000 0.550 58 V N 9.697 129.135 119.914 -0.794 0.000 2.311 58 V HA 0.281 4.401 4.120 0.000 0.000 0.275 58 V C -2.130 173.434 176.094 -0.884 0.000 1.022 58 V CA -2.132 59.784 62.300 -0.641 0.000 0.830 58 V CB 0.790 32.359 31.823 -0.423 0.000 1.012 58 V HN 0.750 nan 8.190 nan 0.000 0.452 59 P HA 0.056 nan 4.420 nan 0.000 0.265 59 P C -1.723 175.430 177.300 -0.245 0.000 1.187 59 P CA -0.877 62.037 63.100 -0.310 0.000 0.766 59 P CB 0.244 31.925 31.700 -0.030 0.000 0.820 60 P HA -0.207 nan 4.420 nan 0.000 0.219 60 P C 1.085 178.332 177.300 -0.089 0.000 1.146 60 P CA 1.484 64.496 63.100 -0.146 0.000 0.808 60 P CB -0.062 31.645 31.700 0.012 0.000 0.779 61 Q N 0.228 120.004 119.800 -0.041 0.000 2.451 61 Q HA -0.033 4.307 4.340 0.000 0.000 0.206 61 Q C 1.258 177.228 176.000 -0.050 0.000 0.947 61 Q CA 1.091 56.880 55.803 -0.023 0.000 0.937 61 Q CB -0.497 28.244 28.738 0.005 0.000 1.025 61 Q HN 0.326 nan 8.270 nan 0.000 0.511 62 E N 1.105 121.253 120.200 -0.087 0.000 2.472 62 E HA 0.063 4.413 4.350 0.000 0.000 0.196 62 E C -0.000 176.530 176.600 -0.117 0.000 1.033 62 E CA 0.273 56.617 56.400 -0.094 0.000 0.886 62 E CB 0.685 30.323 29.700 -0.104 0.000 0.944 62 E HN 0.441 nan 8.360 nan 0.000 0.492 63 S N 0.650 116.260 115.700 -0.150 0.000 2.607 63 S HA 0.331 4.801 4.470 0.000 0.000 0.303 63 S C -0.328 174.193 174.600 -0.131 0.000 1.086 63 S CA -1.071 57.030 58.200 -0.164 0.000 0.995 63 S CB 1.905 64.957 63.200 -0.246 0.000 1.084 63 S HN 0.030 nan 8.310 nan 0.000 0.507 64 D N -0.044 120.295 120.400 -0.101 0.000 2.453 64 D HA 0.152 4.792 4.640 0.000 0.000 0.282 64 D C 0.422 176.707 176.300 -0.025 0.000 1.222 64 D CA -0.639 53.342 54.000 -0.032 0.000 1.079 64 D CB -0.252 40.545 40.800 -0.004 0.000 1.128 64 D HN 0.487 nan 8.370 nan 0.000 0.568 65 Y N -0.440 119.811 120.300 -0.081 0.000 2.529 65 Y HA 0.151 4.701 4.550 -0.000 0.000 0.290 65 Y C 0.246 176.165 175.900 0.032 0.000 1.177 65 Y CA 0.027 58.118 58.100 -0.014 0.000 1.305 65 Y CB -0.466 38.030 38.460 0.060 0.000 1.047 65 Y HN 0.178 nan 8.280 nan 0.000 0.522 66 T N 4.253 118.747 114.554 -0.099 0.000 2.822 66 T HA 0.009 4.359 4.350 0.000 0.000 0.288 66 T C -0.414 174.019 174.700 -0.445 0.000 0.991 66 T CA 0.643 62.607 62.100 -0.227 0.000 1.176 66 T CB -0.479 68.290 68.868 -0.165 0.000 0.951 66 T HN 0.446 nan 8.240 nan 0.000 0.526 67 H N 1.157 119.832 119.070 -0.658 0.000 3.037 67 H HA 0.325 4.881 4.556 0.000 0.000 0.355 67 H C -1.941 172.954 175.328 -0.721 0.000 1.263 67 H CA -1.239 54.329 56.048 -0.800 0.000 1.129 67 H CB 0.767 30.303 29.762 -0.375 0.000 1.861 67 H HN 0.582 nan 8.280 nan 0.000 0.546 68 Y N 0.692 121.046 120.300 0.089 0.000 2.328 68 Y HA 0.635 5.185 4.550 0.000 0.000 0.333 68 Y C 0.237 176.161 175.900 0.040 0.000 0.958 68 Y CA -0.875 57.203 58.100 -0.036 0.000 1.167 68 Y CB 1.727 40.216 38.460 0.048 0.000 1.151 68 Y HN 0.820 nan 8.280 nan 0.000 0.470 69 A N 3.930 126.744 122.820 -0.010 0.000 2.306 69 A HA 0.834 5.154 4.320 0.000 0.000 0.314 69 A C -1.369 176.135 177.584 -0.133 0.000 1.164 69 A CA -0.468 51.637 52.037 0.114 0.000 0.822 69 A CB 0.366 19.445 19.000 0.132 0.000 1.130 69 A HN 0.646 nan 8.150 nan 0.000 0.496 70 F N 0.292 120.429 119.950 0.310 0.000 2.540 70 F HA 0.409 4.936 4.527 -0.000 0.000 0.317 70 F C 0.684 176.642 175.800 0.264 0.000 1.104 70 F CA -0.248 57.923 58.000 0.285 0.000 0.913 70 F CB 2.520 41.714 39.000 0.322 0.000 1.170 70 F HN 0.463 nan 8.300 nan 0.000 0.450 71 T N 3.691 118.461 114.554 0.360 0.000 2.851 71 T HA 0.513 4.863 4.350 0.000 0.000 0.298 71 T C -0.318 174.528 174.700 0.243 0.000 0.977 71 T CA -0.410 61.844 62.100 0.257 0.000 1.126 71 T CB 0.659 69.635 68.868 0.181 0.000 0.916 71 T HN 0.480 nan 8.240 nan 0.000 0.529 72 V N 0.578 120.612 119.914 0.201 0.000 2.864 72 V HA 0.968 5.088 4.120 0.000 0.000 0.314 72 V C 0.190 176.346 176.094 0.104 0.000 1.073 72 V CA -1.623 60.773 62.300 0.159 0.000 0.956 72 V CB 1.273 33.209 31.823 0.188 0.000 1.023 72 V HN 0.994 nan 8.190 nan 0.000 0.435 73 A N 1.351 124.218 122.820 0.080 0.000 2.386 73 A HA 0.366 4.686 4.320 0.000 0.000 0.246 73 A C 1.124 178.741 177.584 0.054 0.000 1.089 73 A CA 0.639 52.706 52.037 0.050 0.000 0.790 73 A CB 0.107 19.130 19.000 0.040 0.000 1.042 73 A HN 1.217 nan 8.150 nan 0.000 0.497 74 E N -0.126 120.088 120.200 0.024 0.000 2.072 74 E HA -0.164 4.186 4.350 0.000 0.000 0.190 74 E C 1.312 177.941 176.600 0.049 0.000 0.982 74 E CA 1.547 57.955 56.400 0.012 0.000 0.803 74 E CB -0.125 29.562 29.700 -0.022 0.000 0.755 74 E HN 0.786 nan 8.360 nan 0.000 0.453 75 E N 0.602 120.822 120.200 0.033 0.000 2.268 75 E HA -0.141 4.209 4.350 0.000 0.000 0.195 75 E C 1.264 177.880 176.600 0.026 0.000 0.995 75 E CA 1.219 57.635 56.400 0.026 0.000 0.836 75 E CB 0.037 29.744 29.700 0.010 0.000 0.763 75 E HN 0.293 nan 8.360 nan 0.000 0.491 76 D N -0.591 119.832 120.400 0.038 0.000 2.323 76 D HA -0.030 4.610 4.640 0.000 0.000 0.209 76 D C 1.127 177.432 176.300 0.008 0.000 0.973 76 D CA 0.194 54.201 54.000 0.012 0.000 0.874 76 D CB -0.057 40.754 40.800 0.018 0.000 0.930 76 D HN 0.086 nan 8.370 nan 0.000 0.521 77 F N 2.063 121.964 119.950 -0.082 0.000 2.014 77 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 77 F C 2.171 177.870 175.800 -0.168 0.000 1.145 77 F CA 1.428 59.363 58.000 -0.108 0.000 1.178 77 F CB -0.022 38.934 39.000 -0.073 0.000 0.972 77 F HN -0.221 nan 8.300 nan 0.000 0.476 78 E N 0.493 120.662 120.200 -0.052 0.000 2.048 78 E HA -0.209 4.141 4.350 0.000 0.000 0.202 78 E C 0.039 176.461 176.600 -0.296 0.000 1.021 78 E CA 2.146 58.427 56.400 -0.198 0.000 0.825 78 E CB -2.252 27.434 29.700 -0.023 0.000 0.756 78 E HN 0.348 nan 8.360 nan 0.000 0.454 79 P HA -0.105 nan 4.420 nan 0.000 0.217 79 P C 1.700 178.833 177.300 -0.278 0.000 1.150 79 P CA 0.695 63.676 63.100 -0.198 0.000 0.832 79 P CB -0.030 31.595 31.700 -0.125 0.000 0.787 80 L N -0.481 120.548 121.223 -0.323 0.000 2.027 80 L HA -0.099 4.241 4.340 0.000 0.000 0.206 80 L C 2.243 178.735 176.870 -0.630 0.000 1.074 80 L CA 1.940 56.542 54.840 -0.397 0.000 0.745 80 L CB -1.513 40.358 42.059 -0.315 0.000 0.898 80 L HN -0.140 nan 8.230 nan 0.000 0.433 81 S N -0.309 114.832 115.700 -0.931 0.000 2.380 81 S HA -0.280 4.190 4.470 0.000 0.000 0.229 81 S C 1.774 175.852 174.600 -0.870 0.000 1.050 81 S CA 1.874 59.221 58.200 -1.423 0.000 1.100 81 S CB -0.420 61.927 63.200 -1.422 0.000 0.984 81 S HN 0.616 nan 8.310 nan 0.000 0.434 82 Q N 0.426 119.908 119.800 -0.530 0.000 2.224 82 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 82 Q C 2.232 178.075 176.000 -0.261 0.000 0.970 82 Q CA 0.645 56.261 55.803 -0.312 0.000 0.865 82 Q CB -0.345 28.265 28.738 -0.213 0.000 0.922 82 Q HN 0.444 nan 8.270 nan 0.000 0.445 83 R N 0.737 121.056 120.500 -0.302 0.000 2.090 83 R HA -0.075 4.265 4.340 0.000 0.000 0.228 83 R C 1.968 178.118 176.300 -0.250 0.000 1.110 83 R CA 0.567 56.522 56.100 -0.242 0.000 0.973 83 R CB 0.052 30.208 30.300 -0.240 0.000 0.869 83 R HN 0.161 nan 8.270 nan 0.000 0.440 84 L N 1.565 122.581 121.223 -0.344 0.000 2.027 84 L HA -0.089 4.251 4.340 0.000 0.000 0.206 84 L C 2.203 179.007 176.870 -0.110 0.000 1.074 84 L CA 1.734 56.398 54.840 -0.293 0.000 0.745 84 L CB -1.074 40.705 42.059 -0.466 0.000 0.898 84 L HN 0.175 nan 8.230 nan 0.000 0.433 85 E N -0.873 119.273 120.200 -0.091 0.000 2.097 85 E HA -0.325 4.025 4.350 0.000 0.000 0.196 85 E C 2.135 178.726 176.600 -0.015 0.000 1.000 85 E CA 1.504 57.913 56.400 0.015 0.000 0.804 85 E CB -0.133 29.568 29.700 0.001 0.000 0.740 85 E HN 0.461 nan 8.360 nan 0.000 0.454 86 Q N 0.500 120.261 119.800 -0.064 0.000 2.167 86 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 86 Q C 1.747 177.723 176.000 -0.041 0.000 0.970 86 Q CA 1.366 57.138 55.803 -0.053 0.000 0.855 86 Q CB -0.061 28.633 28.738 -0.075 0.000 0.911 86 Q HN 0.241 nan 8.270 nan 0.000 0.438 87 A N -0.482 122.306 122.820 -0.054 0.000 2.235 87 A HA 0.300 4.620 4.320 0.000 0.000 0.208 87 A C 1.456 179.054 177.584 0.023 0.000 1.172 87 A CA 0.701 52.718 52.037 -0.032 0.000 0.786 87 A CB -0.818 18.138 19.000 -0.073 0.000 0.804 87 A HN 0.673 nan 8.150 nan 0.000 0.479 88 G N -1.208 107.615 108.800 0.039 0.000 2.147 88 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 88 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 88 G C 0.281 175.254 174.900 0.122 0.000 1.005 88 G CA 0.207 45.347 45.100 0.068 0.000 0.713 88 G HN 0.746 nan 8.290 nan 0.000 0.515 89 V N 0.796 120.806 119.914 0.160 0.000 2.872 89 V HA 0.327 4.447 4.120 0.000 0.000 0.307 89 V C 1.320 177.560 176.094 0.243 0.000 1.072 89 V CA 1.109 63.571 62.300 0.270 0.000 1.148 89 V CB 1.149 33.145 31.823 0.290 0.000 0.954 89 V HN 0.406 nan 8.190 nan 0.000 0.490 90 T N 6.879 121.597 114.554 0.274 0.000 2.817 90 T HA 0.476 4.826 4.350 0.000 0.000 0.293 90 T C -0.099 174.755 174.700 0.258 0.000 0.964 90 T CA -0.010 62.230 62.100 0.233 0.000 1.085 90 T CB 0.408 69.414 68.868 0.230 0.000 0.921 90 T HN 0.380 nan 8.240 nan 0.000 0.502 91 I N 4.290 124.951 120.570 0.152 0.000 2.342 91 I HA 0.230 4.400 4.170 0.000 0.000 0.291 91 I C 1.070 177.259 176.117 0.120 0.000 1.010 91 I CA -0.446 60.874 61.300 0.034 0.000 1.308 91 I CB 0.859 38.809 38.000 -0.082 0.000 1.400 91 I HN 0.839 nan 8.210 nan 0.000 0.488 92 W N 5.919 127.220 121.300 0.002 0.000 3.127 92 W HA 0.401 5.061 4.660 0.000 0.000 0.344 92 W C -0.110 176.370 176.519 -0.064 0.000 1.151 92 W CA -0.393 56.941 57.345 -0.019 0.000 1.765 92 W CB 0.174 29.616 29.460 -0.030 0.000 1.085 92 W HN 0.391 nan 8.180 nan 0.000 0.596 93 K N 1.679 121.815 120.400 -0.439 0.000 2.557 93 K HA 0.126 4.446 4.320 0.000 0.000 0.261 93 K C -1.382 175.009 176.600 -0.349 0.000 0.932 93 K CA -0.441 55.512 56.287 -0.558 0.000 0.829 93 K CB 2.323 34.031 32.500 -1.321 0.000 1.358 93 K HN -0.080 nan 8.250 nan 0.000 0.430 94 Q N 2.902 122.573 119.800 -0.215 0.000 2.279 94 Q HA 0.143 4.483 4.340 0.000 0.000 0.256 94 Q C -0.723 175.254 176.000 -0.038 0.000 0.937 94 Q CA -0.516 55.244 55.803 -0.072 0.000 0.933 94 Q CB 0.887 29.604 28.738 -0.035 0.000 1.189 94 Q HN 0.506 nan 8.270 nan 0.000 0.417 95 N N 3.813 122.598 118.700 0.140 0.000 2.416 95 N HA -0.017 4.723 4.740 0.000 0.000 0.271 95 N C -0.257 175.323 175.510 0.116 0.000 1.245 95 N CA 0.588 53.776 53.050 0.229 0.000 0.940 95 N CB 0.582 39.257 38.487 0.313 0.000 1.175 95 N HN 0.581 nan 8.380 nan 0.000 0.483 96 K N 1.000 121.440 120.400 0.067 0.000 2.353 96 K HA 0.048 4.368 4.320 0.000 0.000 0.195 96 K C 0.690 177.327 176.600 0.062 0.000 1.031 96 K CA -0.176 56.137 56.287 0.043 0.000 1.079 96 K CB 0.221 32.721 32.500 -0.000 0.000 0.857 96 K HN 0.642 nan 8.250 nan 0.000 0.535 97 S N 0.707 116.463 115.700 0.094 0.000 2.634 97 S HA 0.005 4.475 4.470 0.000 0.000 0.254 97 S C 0.807 175.465 174.600 0.096 0.000 1.299 97 S CA 0.041 58.307 58.200 0.110 0.000 0.974 97 S CB 0.813 64.104 63.200 0.152 0.000 1.001 97 S HN 0.175 nan 8.310 nan 0.000 0.584 98 E N -0.338 119.918 120.200 0.093 0.000 2.481 98 E HA 0.261 4.611 4.350 0.000 0.000 0.198 98 E C 0.844 177.471 176.600 0.045 0.000 1.027 98 E CA 0.023 56.461 56.400 0.064 0.000 0.900 98 E CB 0.380 30.115 29.700 0.059 0.000 0.993 98 E HN 0.697 nan 8.360 nan 0.000 0.482 99 G N 0.699 109.540 108.800 0.067 0.000 2.531 99 G HA2 0.558 4.518 3.960 0.000 0.000 0.313 99 G HA3 0.558 4.518 3.960 0.000 0.000 0.313 99 G C -0.824 174.044 174.900 -0.053 0.000 1.238 99 G CA -0.530 44.587 45.100 0.027 0.000 0.994 99 G HN 0.141 nan 8.290 nan 0.000 0.493 100 A N 0.103 122.777 122.820 -0.244 0.000 2.253 100 A HA 0.699 5.019 4.320 0.000 0.000 0.316 100 A C -0.065 177.258 177.584 -0.434 0.000 1.327 100 A CA -0.321 51.360 52.037 -0.593 0.000 0.917 100 A CB 0.479 18.800 19.000 -1.131 0.000 1.162 100 A HN 0.648 nan 8.150 nan 0.000 0.535 101 S N 1.243 116.932 115.700 -0.019 0.000 2.575 101 S HA 0.637 5.107 4.470 0.000 0.000 0.278 101 S C -1.382 173.376 174.600 0.263 0.000 1.139 101 S CA -0.364 57.939 58.200 0.172 0.000 0.954 101 S CB 1.115 64.347 63.200 0.053 0.000 1.054 101 S HN 0.679 nan 8.310 nan 0.000 0.483 102 F N 3.403 123.353 119.950 0.001 0.000 2.507 102 F HA 0.612 5.139 4.527 0.000 0.000 0.328 102 F C -1.848 173.846 175.800 -0.176 0.000 1.136 102 F CA -0.741 57.232 58.000 -0.044 0.000 0.930 102 F CB 0.799 39.749 39.000 -0.084 0.000 1.166 102 F HN 0.569 nan 8.300 nan 0.000 0.436 103 Y N 7.763 127.766 120.300 -0.494 0.000 2.342 103 Y HA 0.524 5.074 4.550 -0.000 0.000 0.338 103 Y C -0.577 175.056 175.900 -0.446 0.000 0.965 103 Y CA -0.862 56.873 58.100 -0.609 0.000 1.159 103 Y CB 0.966 38.583 38.460 -1.405 0.000 1.157 103 Y HN 0.525 nan 8.280 nan 0.000 0.486 104 F N 1.052 121.074 119.950 0.121 0.000 2.645 104 F HA 0.830 5.357 4.527 0.000 0.000 0.310 104 F C -2.124 173.987 175.800 0.517 0.000 1.102 104 F CA -1.631 56.528 58.000 0.266 0.000 0.952 104 F CB 1.225 40.270 39.000 0.075 0.000 1.326 104 F HN 0.122 nan 8.300 nan 0.000 0.456 105 L N 2.453 123.874 121.223 0.332 0.000 2.334 105 L HA 0.368 4.708 4.340 0.000 0.000 0.275 105 L C -0.210 176.689 176.870 0.049 0.000 1.036 105 L CA -1.030 53.873 54.840 0.104 0.000 0.807 105 L CB 1.299 43.441 42.059 0.139 0.000 1.231 105 L HN 0.794 nan 8.230 nan 0.000 0.438 106 D N 2.830 123.152 120.400 -0.131 0.000 2.411 106 D HA 0.137 4.777 4.640 0.000 0.000 0.251 106 D C -2.071 173.974 176.300 -0.426 0.000 1.201 106 D CA -1.712 51.914 54.000 -0.623 0.000 0.996 106 D CB 0.977 41.642 40.800 -0.225 0.000 1.101 106 D HN 0.153 nan 8.370 nan 0.000 0.504 107 P HA -0.081 nan 4.420 nan 0.000 0.218 107 P C 0.428 177.777 177.300 0.083 0.000 1.146 107 P CA 1.202 64.201 63.100 -0.168 0.000 0.813 107 P CB 0.168 31.797 31.700 -0.119 0.000 0.778 108 D N -2.430 118.022 120.400 0.086 0.000 2.339 108 D HA 0.133 4.773 4.640 0.000 0.000 0.217 108 D C 1.471 177.693 176.300 -0.131 0.000 1.050 108 D CA 0.834 54.883 54.000 0.081 0.000 0.856 108 D CB 0.280 41.086 40.800 0.010 0.000 0.922 108 D HN 0.161 nan 8.370 nan 0.000 0.518 109 G N 1.024 109.759 108.800 -0.108 0.000 2.179 109 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 109 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 109 G C 0.295 175.010 174.900 -0.307 0.000 0.990 109 G CA -0.484 44.420 45.100 -0.326 0.000 0.646 109 G HN 0.365 nan 8.290 nan 0.000 0.517 110 H N 1.246 120.270 119.070 -0.077 0.000 3.094 110 H HA 0.170 4.726 4.556 0.000 0.000 0.320 110 H C 0.738 175.997 175.328 -0.116 0.000 1.000 110 H CA 0.692 56.745 56.048 0.008 0.000 1.413 110 H CB 0.559 30.479 29.762 0.263 0.000 1.405 110 H HN 0.300 nan 8.280 nan 0.000 0.586 111 K N 4.540 124.808 120.400 -0.219 0.000 2.312 111 K HA 0.321 4.641 4.320 0.000 0.000 0.287 111 K C -0.021 176.539 176.600 -0.068 0.000 1.062 111 K CA -0.207 55.760 56.287 -0.534 0.000 0.934 111 K CB 0.661 32.419 32.500 -1.237 0.000 1.027 111 K HN 0.329 nan 8.250 nan 0.000 0.478 112 L N 1.252 122.552 121.223 0.128 0.000 2.256 112 L HA 0.609 4.949 4.340 0.000 0.000 0.261 112 L C -0.439 176.610 176.870 0.299 0.000 1.022 112 L CA -1.029 53.934 54.840 0.205 0.000 0.828 112 L CB 1.687 43.642 42.059 -0.174 0.000 1.374 112 L HN 0.580 nan 8.230 nan 0.000 0.436 113 E N 0.962 121.423 120.200 0.436 0.000 2.321 113 E HA 0.403 4.753 4.350 0.000 0.000 0.281 113 E C -1.906 175.051 176.600 0.596 0.000 0.910 113 E CA -0.592 56.050 56.400 0.403 0.000 0.770 113 E CB 2.165 32.029 29.700 0.274 0.000 1.225 113 E HN 0.511 nan 8.360 nan 0.000 0.417 114 L N 3.928 125.521 121.223 0.618 0.000 2.290 114 L HA 0.427 4.767 4.340 0.000 0.000 0.284 114 L C -0.321 176.866 176.870 0.528 0.000 1.078 114 L CA -0.480 54.703 54.840 0.572 0.000 0.815 114 L CB 0.631 42.980 42.059 0.484 0.000 1.162 114 L HN 0.519 nan 8.230 nan 0.000 0.435 115 H N 1.988 121.244 119.070 0.311 0.000 2.759 115 H HA 0.496 5.052 4.556 0.000 0.000 0.354 115 H C -1.343 174.050 175.328 0.108 0.000 1.074 115 H CA -0.466 55.678 56.048 0.160 0.000 1.226 115 H CB 1.953 31.794 29.762 0.131 0.000 1.648 115 H HN 0.219 nan 8.280 nan 0.000 0.529 116 V N 4.678 124.227 119.914 -0.607 0.000 2.394 116 V HA 0.744 4.864 4.120 0.000 0.000 0.282 116 V C 0.397 176.064 176.094 -0.713 0.000 1.031 116 V CA 0.477 62.495 62.300 -0.471 0.000 0.881 116 V CB 0.839 32.429 31.823 -0.389 0.000 0.982 116 V HN 1.124 nan 8.190 nan 0.000 0.451 117 G N 3.585 112.191 108.800 -0.323 0.000 2.627 117 G HA2 0.133 4.093 3.960 0.000 0.000 0.680 117 G HA3 0.133 4.093 3.960 0.000 0.000 0.680 117 G C -0.483 174.453 174.900 0.060 0.000 1.341 117 G CA -0.391 44.626 45.100 -0.138 0.000 0.835 117 G HN 1.093 nan 8.290 nan 0.000 0.643 118 S N 1.107 116.852 115.700 0.075 0.000 2.669 118 S HA 0.611 5.081 4.470 0.000 0.000 0.270 118 S C 1.609 176.284 174.600 0.125 0.000 1.225 118 S CA 0.069 58.330 58.200 0.101 0.000 0.991 118 S CB 1.613 64.853 63.200 0.066 0.000 0.987 118 S HN 1.806 nan 8.310 nan 0.000 0.552 119 L N 1.493 122.779 121.223 0.105 0.000 1.990 119 L HA -0.069 4.271 4.340 0.000 0.000 0.213 119 L C 2.648 179.570 176.870 0.087 0.000 1.072 119 L CA 2.592 57.488 54.840 0.094 0.000 0.755 119 L CB -1.751 40.352 42.059 0.073 0.000 0.889 119 L HN 0.940 nan 8.230 nan 0.000 0.432 120 A N -0.666 122.196 122.820 0.070 0.000 1.917 120 A HA -0.200 4.120 4.320 0.000 0.000 0.219 120 A C 2.445 180.063 177.584 0.057 0.000 1.182 120 A CA 2.340 54.411 52.037 0.058 0.000 0.633 120 A CB -1.236 17.789 19.000 0.041 0.000 0.819 120 A HN 0.646 nan 8.150 nan 0.000 0.448 121 A N -0.477 122.380 122.820 0.062 0.000 1.898 121 A HA -0.085 4.235 4.320 0.000 0.000 0.216 121 A C 2.164 179.794 177.584 0.076 0.000 1.181 121 A CA 2.024 54.095 52.037 0.056 0.000 0.620 121 A CB -0.438 18.590 19.000 0.047 0.000 0.819 121 A HN 0.475 nan 8.150 nan 0.000 0.442 122 R N 0.334 120.900 120.500 0.109 0.000 2.080 122 R HA -0.079 4.261 4.340 0.000 0.000 0.236 122 R C 1.916 178.269 176.300 0.089 0.000 1.137 122 R CA 1.889 58.058 56.100 0.115 0.000 0.943 122 R CB -1.046 29.336 30.300 0.138 0.000 0.846 122 R HN 0.508 nan 8.270 nan 0.000 0.431 123 L N -0.160 121.129 121.223 0.110 0.000 1.997 123 L HA -0.243 4.097 4.340 0.000 0.000 0.216 123 L C 2.529 179.472 176.870 0.120 0.000 1.074 123 L CA 1.811 56.758 54.840 0.178 0.000 0.763 123 L CB -0.875 41.289 42.059 0.176 0.000 0.890 123 L HN 0.406 nan 8.230 nan 0.000 0.434 124 A N -0.231 122.616 122.820 0.044 0.000 1.902 124 A HA -0.172 4.148 4.320 0.000 0.000 0.217 124 A C 2.535 180.115 177.584 -0.006 0.000 1.181 124 A CA 1.813 53.842 52.037 -0.013 0.000 0.623 124 A CB -0.738 18.255 19.000 -0.012 0.000 0.818 124 A HN 0.445 nan 8.150 nan 0.000 0.443 125 A N -0.827 122.007 122.820 0.022 0.000 1.883 125 A HA -0.221 4.099 4.320 0.000 0.000 0.217 125 A C 2.303 179.893 177.584 0.010 0.000 1.186 125 A CA 1.785 53.835 52.037 0.023 0.000 0.624 125 A CB -1.410 17.618 19.000 0.048 0.000 0.822 125 A HN 0.624 nan 8.150 nan 0.000 0.444 126 C N -0.987 118.315 119.300 0.004 0.000 2.411 126 C HA -0.081 4.379 4.460 0.000 0.000 0.279 126 C C 2.841 177.943 174.990 0.186 0.000 1.288 126 C CA 0.936 59.948 59.018 -0.011 0.000 1.764 126 C CB -1.350 26.339 27.740 -0.085 0.000 1.974 126 C HN 0.519 nan 8.230 nan 0.000 0.498 127 R N 0.787 121.318 120.500 0.052 0.000 2.081 127 R HA -0.088 4.253 4.340 0.000 0.000 0.235 127 R C 2.090 178.350 176.300 -0.067 0.000 1.131 127 R CA 1.127 57.116 56.100 -0.185 0.000 0.960 127 R CB -0.371 29.701 30.300 -0.379 0.000 0.856 127 R HN 0.637 nan 8.270 nan 0.000 0.436 128 E N 0.291 120.469 120.200 -0.036 0.000 2.107 128 E HA -0.081 4.269 4.350 0.000 0.000 0.191 128 E C 0.515 177.122 176.600 0.011 0.000 0.982 128 E CA 0.920 57.310 56.400 -0.016 0.000 0.809 128 E CB 0.137 29.831 29.700 -0.010 0.000 0.756 128 E HN 0.088 nan 8.360 nan 0.000 0.459 129 K N 0.988 121.402 120.400 0.023 0.000 2.992 129 K HA 0.198 4.518 4.320 0.000 0.000 0.178 129 K C -2.691 173.930 176.600 0.035 0.000 1.122 129 K CA -1.456 54.855 56.287 0.041 0.000 0.926 129 K CB 1.626 34.158 32.500 0.053 0.000 1.121 129 K HN -0.077 nan 8.250 nan 0.000 0.610 130 P HA -0.012 nan 4.420 nan 0.000 0.272 130 P C -0.517 176.829 177.300 0.076 0.000 1.223 130 P CA 0.045 63.154 63.100 0.016 0.000 0.784 130 P CB 0.564 32.334 31.700 0.117 0.000 0.923 131 Y N -0.019 120.296 120.300 0.025 0.000 2.330 131 Y HA 0.274 4.824 4.550 -0.000 0.000 0.341 131 Y C 1.553 177.446 175.900 -0.011 0.000 1.278 131 Y CA -1.493 56.605 58.100 -0.003 0.000 1.453 131 Y CB 0.379 38.822 38.460 -0.028 0.000 1.342 131 Y HN 0.388 nan 8.280 nan 0.000 0.590 132 A N 1.134 124.051 122.820 0.161 0.000 2.546 132 A HA 0.341 4.661 4.320 0.000 0.000 0.243 132 A C 1.278 178.897 177.584 0.058 0.000 1.063 132 A CA 0.574 52.658 52.037 0.077 0.000 0.757 132 A CB -1.071 17.952 19.000 0.039 0.000 0.991 132 A HN 1.363 nan 8.150 nan 0.000 0.503 133 G N 1.149 109.970 108.800 0.035 0.000 2.155 133 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 133 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 133 G C 0.312 175.205 174.900 -0.011 0.000 0.983 133 G CA 0.607 45.715 45.100 0.014 0.000 0.676 133 G HN 1.247 nan 8.290 nan 0.000 0.528 134 M N 1.102 120.689 119.600 -0.021 0.000 2.327 134 M HA 0.451 4.932 4.480 0.000 0.000 0.353 134 M C 0.149 176.353 176.300 -0.160 0.000 1.539 134 M CA 0.543 55.755 55.300 -0.148 0.000 1.039 134 M CB 0.659 33.139 32.600 -0.200 0.000 1.967 134 M HN 0.060 nan 8.290 nan 0.000 0.459 135 V N 7.080 126.854 119.914 -0.234 0.000 2.495 135 V HA 0.472 4.592 4.120 0.000 0.000 0.298 135 V C -0.870 175.059 176.094 -0.276 0.000 1.031 135 V CA -0.568 61.650 62.300 -0.136 0.000 0.871 135 V CB 1.522 33.314 31.823 -0.050 0.000 0.988 135 V HN 0.627 nan 8.190 nan 0.000 0.432 136 F N 2.079 122.025 119.950 -0.007 0.000 2.415 136 F HA 0.348 4.875 4.527 0.000 0.000 0.348 136 F C 1.680 177.479 175.800 -0.003 0.000 1.119 136 F CA -0.265 57.729 58.000 -0.009 0.000 1.069 136 F CB 1.873 40.862 39.000 -0.017 0.000 1.124 136 F HN 0.482 nan 8.300 nan 0.000 0.472 137 T N 0.328 114.970 114.554 0.148 0.000 2.833 137 T HA -0.130 4.220 4.350 0.000 0.000 0.269 137 T C 0.990 175.741 174.700 0.086 0.000 1.054 137 T CA 1.182 63.334 62.100 0.088 0.000 1.135 137 T CB -0.273 68.628 68.868 0.055 0.000 0.869 137 T HN 0.525 nan 8.240 nan 0.000 0.466 138 S N 2.059 117.821 115.700 0.103 0.000 3.232 138 S HA 0.428 4.898 4.470 0.000 0.000 0.298 138 S C 0.109 174.742 174.600 0.054 0.000 1.159 138 S CA 0.172 58.410 58.200 0.063 0.000 1.240 138 S CB -1.031 62.194 63.200 0.041 0.000 1.584 138 S HN 0.637 nan 8.310 nan 0.000 0.558 139 D N -0.569 119.859 120.400 0.046 0.000 2.540 139 D HA 0.508 5.148 4.640 0.000 0.000 0.194 139 D C -0.161 176.157 176.300 0.030 0.000 1.291 139 D CA -0.157 53.865 54.000 0.037 0.000 1.158 139 D CB -0.870 39.961 40.800 0.052 0.000 1.474 139 D HN 0.759 nan 8.370 nan 0.000 0.578 140 E N 0.000 120.213 120.200 0.021 0.000 2.725 140 E HA 0.000 4.350 4.350 0.000 0.000 0.291 140 E CA 0.000 56.410 56.400 0.018 0.000 0.976 140 E CB 0.000 29.708 29.700 0.013 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440