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 2vhp_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK DATA SEQUENCE S 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.604 176.600 0.007 0.000 1.382 9 E CA 0.000 56.404 56.400 0.007 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N 0.797 122.022 121.223 0.005 0.000 2.485 10 L HA 0.298 4.638 4.340 0.000 0.000 0.275 10 L C -0.299 176.576 176.870 0.007 0.000 1.207 10 L CA 0.268 55.111 54.840 0.005 0.000 0.855 10 L CB -0.021 42.039 42.059 0.002 0.000 1.114 10 L HN 0.471 nan 8.230 nan 0.000 0.485 11 Q N 1.294 121.100 119.800 0.010 0.000 2.263 11 Q HA 0.551 4.891 4.340 0.000 0.000 0.262 11 Q C -1.528 174.481 176.000 0.016 0.000 0.984 11 Q CA -0.598 55.213 55.803 0.013 0.000 0.813 11 Q CB 1.966 30.715 28.738 0.018 0.000 1.299 11 Q HN 0.829 nan 8.270 nan 0.000 0.428 12 E N 2.105 122.315 120.200 0.016 0.000 2.195 12 E HA 0.599 4.949 4.350 0.000 0.000 0.271 12 E C -0.994 175.619 176.600 0.022 0.000 0.923 12 E CA -1.009 55.402 56.400 0.018 0.000 0.790 12 E CB 2.356 32.064 29.700 0.013 0.000 1.155 12 E HN 0.275 nan 8.360 nan 0.000 0.402 13 K N 2.601 123.018 120.400 0.029 0.000 2.553 13 K HA 0.180 4.500 4.320 0.000 0.000 0.250 13 K C -1.292 175.332 176.600 0.041 0.000 0.953 13 K CA -0.701 55.605 56.287 0.032 0.000 0.800 13 K CB 1.763 34.283 32.500 0.033 0.000 1.243 13 K HN 0.472 nan 8.250 nan 0.000 0.435 14 L N 7.420 128.666 121.223 0.039 0.000 2.462 14 L HA 0.043 4.383 4.340 0.000 0.000 0.283 14 L C 1.090 177.994 176.870 0.055 0.000 1.166 14 L CA 0.056 54.925 54.840 0.049 0.000 0.964 14 L CB -0.181 41.902 42.059 0.041 0.000 1.294 14 L HN 0.660 nan 8.230 nan 0.000 0.449 15 I N 3.955 124.565 120.570 0.066 0.000 2.072 15 I HA -0.049 4.121 4.170 0.000 0.000 0.235 15 I C 1.182 177.336 176.117 0.061 0.000 1.058 15 I CA 1.038 62.374 61.300 0.061 0.000 1.320 15 I CB -1.124 36.916 38.000 0.066 0.000 1.047 15 I HN 0.632 nan 8.210 nan 0.000 0.397 16 A N -0.005 122.864 122.820 0.080 0.000 2.488 16 A HA 0.640 4.960 4.320 0.000 0.000 0.298 16 A C -1.238 176.420 177.584 0.124 0.000 1.044 16 A CA -0.409 51.678 52.037 0.082 0.000 0.693 16 A CB 2.039 21.073 19.000 0.057 0.000 1.272 16 A HN -0.008 nan 8.150 nan 0.000 0.402 17 V N 4.568 124.558 119.914 0.127 0.000 2.524 17 V HA 0.693 4.813 4.120 0.000 0.000 0.297 17 V C -1.380 174.824 176.094 0.182 0.000 1.035 17 V CA -0.493 61.911 62.300 0.172 0.000 0.867 17 V CB 1.388 33.304 31.823 0.155 0.000 1.004 17 V HN 1.223 nan 8.190 nan 0.000 0.426 18 N N 5.531 124.345 118.700 0.191 0.000 2.761 18 N HA 0.561 5.301 4.740 0.000 0.000 0.283 18 N C -0.817 174.729 175.510 0.060 0.000 1.377 18 N CA -0.972 52.156 53.050 0.130 0.000 0.791 18 N CB 2.074 40.607 38.487 0.077 0.000 1.540 18 N HN 0.746 nan 8.380 nan 0.000 0.539 19 R N -0.519 119.920 120.500 -0.102 0.000 2.691 19 R HA 0.808 5.148 4.340 0.000 0.000 0.259 19 R C -1.167 175.029 176.300 -0.173 0.000 1.048 19 R CA -0.695 55.194 56.100 -0.351 0.000 1.086 19 R CB 1.026 31.017 30.300 -0.514 0.000 1.166 19 R HN 0.419 nan 8.270 nan 0.000 0.526 20 V N 0.141 119.944 119.914 -0.186 0.000 3.279 20 V HA 0.569 4.689 4.120 0.000 0.000 0.296 20 V C -1.773 174.283 176.094 -0.064 0.000 1.470 20 V CA -0.177 62.075 62.300 -0.080 0.000 1.065 20 V CB 2.442 34.249 31.823 -0.026 0.000 1.124 20 V HN 0.974 nan 8.190 nan 0.000 0.461 21 S N 1.684 117.367 115.700 -0.029 0.000 2.607 21 S HA 0.610 5.080 4.470 0.000 0.000 0.273 21 S C -0.211 174.386 174.600 -0.006 0.000 1.148 21 S CA 0.154 58.346 58.200 -0.012 0.000 0.833 21 S CB 2.285 65.485 63.200 0.001 0.000 1.130 21 S HN 0.900 nan 8.310 nan 0.000 0.470 22 K N 0.689 121.087 120.400 -0.002 0.000 2.436 22 K HA 0.177 4.497 4.320 0.000 0.000 0.198 22 K C -0.547 176.055 176.600 0.003 0.000 1.174 22 K CA 0.994 57.280 56.287 -0.001 0.000 0.951 22 K CB 0.337 32.833 32.500 -0.005 0.000 1.040 22 K HN 1.180 nan 8.250 nan 0.000 0.536 23 T N -0.265 114.294 114.554 0.008 0.000 1.586 23 T HA -0.123 4.228 4.350 0.000 0.000 0.639 23 T C 0.208 174.913 174.700 0.008 0.000 0.947 23 T CA 0.413 62.519 62.100 0.010 0.000 3.397 23 T CB -2.251 66.622 68.868 0.009 0.000 1.950 23 T HN 0.129 nan 8.240 nan 0.000 0.385 24 V N 2.369 122.288 119.914 0.009 0.000 6.582 24 V HA 0.545 4.665 4.120 0.000 0.000 0.182 24 V C 2.170 178.268 176.094 0.007 0.000 1.603 24 V CA 0.587 62.890 62.300 0.006 0.000 0.882 24 V CB -0.039 31.786 31.823 0.005 0.000 1.675 24 V HN 1.019 nan 8.190 nan 0.000 0.349 25 K N 0.180 120.585 120.400 0.007 0.000 2.352 25 K HA 0.388 4.708 4.320 0.000 0.000 0.194 25 K C 1.573 178.178 176.600 0.009 0.000 1.038 25 K CA 1.107 57.398 56.287 0.007 0.000 1.023 25 K CB 0.339 32.842 32.500 0.006 0.000 0.840 25 K HN 0.703 nan 8.250 nan 0.000 0.519 26 G N 0.296 109.103 108.800 0.012 0.000 2.739 26 G HA2 0.422 4.382 3.960 0.000 0.000 0.200 26 G HA3 0.422 4.382 3.960 0.000 0.000 0.200 26 G C 0.262 175.173 174.900 0.019 0.000 1.069 26 G CA 0.269 45.378 45.100 0.015 0.000 0.768 26 G HN 0.522 nan 8.290 nan 0.000 0.565 27 G N -0.522 108.291 108.800 0.022 0.000 2.441 27 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 27 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 27 G C -0.676 174.243 174.900 0.033 0.000 1.393 27 G CA -0.499 44.618 45.100 0.029 0.000 0.796 27 G HN 0.514 nan 8.290 nan 0.000 0.494 28 R N -1.411 119.114 120.500 0.042 0.000 2.668 28 R HA 0.688 5.028 4.340 0.000 0.000 0.268 28 R C -0.355 175.984 176.300 0.065 0.000 1.232 28 R CA -0.386 55.740 56.100 0.044 0.000 1.166 28 R CB 0.457 30.784 30.300 0.044 0.000 1.179 28 R HN 0.379 nan 8.270 nan 0.000 0.606 29 I N 1.583 122.185 120.570 0.054 0.000 2.517 29 I HA 0.185 4.355 4.170 0.000 0.000 0.280 29 I C -0.533 175.602 176.117 0.030 0.000 1.061 29 I CA -0.864 60.455 61.300 0.031 0.000 1.091 29 I CB 0.842 38.823 38.000 -0.032 0.000 1.205 29 I HN 0.695 nan 8.210 nan 0.000 0.459 30 F N 3.702 123.641 119.950 -0.017 0.000 2.506 30 F HA 0.462 4.989 4.527 0.000 0.000 0.353 30 F C 0.233 176.019 175.800 -0.023 0.000 1.194 30 F CA 0.098 58.069 58.000 -0.049 0.000 1.048 30 F CB -0.163 38.826 39.000 -0.019 0.000 1.160 30 F HN 0.335 nan 8.300 nan 0.000 0.598 31 S N 3.316 118.953 115.700 -0.105 0.000 2.766 31 S HA 0.770 5.240 4.470 0.000 0.000 0.307 31 S C -0.738 173.759 174.600 -0.171 0.000 1.121 31 S CA -0.618 57.543 58.200 -0.065 0.000 0.980 31 S CB 1.502 64.670 63.200 -0.054 0.000 1.159 31 S HN 0.553 nan 8.310 nan 0.000 0.546 32 F N 0.372 120.319 119.950 -0.006 0.000 2.876 32 F HA 0.784 5.311 4.527 0.000 0.000 0.358 32 F C -0.015 175.788 175.800 0.004 0.000 1.209 32 F CA -0.238 57.775 58.000 0.021 0.000 1.051 32 F CB 1.616 40.631 39.000 0.026 0.000 1.474 32 F HN 0.754 nan 8.300 nan 0.000 0.521 33 T N -0.635 114.088 114.554 0.281 0.000 3.013 33 T HA 0.651 5.001 4.350 0.000 0.000 0.359 33 T C -1.654 173.185 174.700 0.230 0.000 1.845 33 T CA -0.898 61.289 62.100 0.146 0.000 1.075 33 T CB 0.798 69.764 68.868 0.163 0.000 1.727 33 T HN 1.314 nan 8.240 nan 0.000 0.503 34 A N 0.934 123.895 122.820 0.234 0.000 2.582 34 A HA 0.734 5.054 4.320 0.000 0.000 0.297 34 A C -1.178 176.633 177.584 0.378 0.000 1.059 34 A CA -0.820 51.383 52.037 0.276 0.000 0.705 34 A CB 1.205 20.300 19.000 0.158 0.000 1.279 34 A HN 1.072 nan 8.150 nan 0.000 0.404 35 L N 0.808 122.228 121.223 0.327 0.000 2.598 35 L HA 0.914 5.254 4.340 0.000 0.000 0.202 35 L C 0.780 177.763 176.870 0.187 0.000 1.190 35 L CA 0.984 55.998 54.840 0.289 0.000 0.869 35 L CB 1.178 43.335 42.059 0.163 0.000 1.529 35 L HN 1.126 nan 8.230 nan 0.000 0.520 36 T N -1.123 113.531 114.554 0.167 0.000 2.800 36 T HA 0.530 4.880 4.350 0.000 0.000 0.327 36 T C -2.066 172.702 174.700 0.112 0.000 1.838 36 T CA -0.324 61.842 62.100 0.111 0.000 1.024 36 T CB 0.461 69.376 68.868 0.078 0.000 1.755 36 T HN 0.431 nan 8.240 nan 0.000 0.507 37 V N 1.668 121.628 119.914 0.076 0.000 2.888 37 V HA 0.837 4.957 4.120 0.000 0.000 0.309 37 V C -0.933 175.187 176.094 0.043 0.000 1.114 37 V CA -0.828 61.514 62.300 0.069 0.000 0.940 37 V CB 2.065 33.926 31.823 0.062 0.000 1.021 37 V HN 0.783 nan 8.190 nan 0.000 0.426 38 V N 2.270 122.205 119.914 0.035 0.000 2.498 38 V HA 0.735 4.855 4.120 0.000 0.000 0.283 38 V C 0.529 176.633 176.094 0.017 0.000 1.015 38 V CA -0.138 62.174 62.300 0.021 0.000 0.867 38 V CB 1.426 33.256 31.823 0.011 0.000 1.025 38 V HN 1.079 nan 8.190 nan 0.000 0.441 39 G N 1.862 110.671 108.800 0.015 0.000 2.437 39 G HA2 0.515 4.475 3.960 0.000 0.000 0.319 39 G HA3 0.515 4.475 3.960 0.000 0.000 0.319 39 G C 0.236 175.139 174.900 0.005 0.000 1.158 39 G CA -0.222 44.883 45.100 0.009 0.000 0.899 39 G HN 0.763 nan 8.290 nan 0.000 0.502 40 D N -0.456 119.945 120.400 0.001 0.000 2.352 40 D HA 0.158 4.798 4.640 0.000 0.000 0.236 40 D C 1.348 177.648 176.300 -0.000 0.000 1.148 40 D CA 0.070 54.071 54.000 0.001 0.000 0.844 40 D CB -0.582 40.217 40.800 -0.001 0.000 0.933 40 D HN 0.866 nan 8.370 nan 0.000 0.507 41 G N 1.192 109.991 108.800 -0.001 0.000 2.247 41 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 41 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 41 G C 0.472 175.366 174.900 -0.011 0.000 0.861 41 G CA 0.789 45.888 45.100 -0.003 0.000 1.289 41 G HN 0.594 nan 8.290 nan 0.000 0.403 42 N N -1.174 117.511 118.700 -0.026 0.000 2.482 42 N HA -0.090 4.650 4.740 0.000 0.000 0.317 42 N C 1.505 176.995 175.510 -0.034 0.000 1.084 42 N CA 0.956 53.987 53.050 -0.032 0.000 1.911 42 N CB -0.733 37.745 38.487 -0.015 0.000 2.221 42 N HN 0.959 nan 8.380 nan 0.000 1.173 43 G N 0.663 109.448 108.800 -0.025 0.000 2.800 43 G HA2 0.333 4.293 3.960 0.000 0.000 0.180 43 G HA3 0.333 4.293 3.960 0.000 0.000 0.180 43 G C 0.152 175.042 174.900 -0.017 0.000 1.297 43 G CA -0.112 44.974 45.100 -0.023 0.000 0.884 43 G HN 0.024 nan 8.290 nan 0.000 0.869 44 R N -0.272 120.221 120.500 -0.011 0.000 2.854 44 R HA 0.709 5.049 4.340 0.000 0.000 0.271 44 R C -1.365 174.936 176.300 0.002 0.000 0.996 44 R CA -0.737 55.362 56.100 -0.003 0.000 0.961 44 R CB 2.800 33.100 30.300 0.000 0.000 1.182 44 R HN 0.144 nan 8.270 nan 0.000 0.479 45 V N -1.530 118.393 119.914 0.015 0.000 2.624 45 V HA 0.465 4.585 4.120 0.000 0.000 0.294 45 V C -0.011 176.115 176.094 0.054 0.000 1.077 45 V CA -1.185 61.132 62.300 0.028 0.000 0.905 45 V CB 1.650 33.488 31.823 0.026 0.000 1.025 45 V HN 0.901 nan 8.190 nan 0.000 0.440 46 G N 4.328 113.155 108.800 0.045 0.000 2.588 46 G HA2 0.386 4.346 3.960 0.000 0.000 0.297 46 G HA3 0.386 4.346 3.960 0.000 0.000 0.297 46 G C -0.369 174.587 174.900 0.093 0.000 0.874 46 G CA -0.171 44.953 45.100 0.039 0.000 1.607 46 G HN 1.090 nan 8.290 nan 0.000 0.486 47 F N 3.471 123.418 119.950 -0.005 0.000 2.467 47 F HA 0.611 5.138 4.527 0.000 0.000 0.362 47 F C 0.438 176.250 175.800 0.020 0.000 1.090 47 F CA -0.441 57.558 58.000 -0.001 0.000 1.202 47 F CB 1.046 40.031 39.000 -0.025 0.000 1.113 47 F HN 0.465 nan 8.300 nan 0.000 0.541 48 G N 4.895 113.607 108.800 -0.147 0.000 2.759 48 G HA2 0.410 4.370 3.960 0.000 0.000 0.297 48 G HA3 0.410 4.370 3.960 0.000 0.000 0.297 48 G C -2.771 172.171 174.900 0.070 0.000 1.434 48 G CA -0.654 44.259 45.100 -0.311 0.000 0.980 48 G HN 0.721 nan 8.290 nan 0.000 0.531 49 Y N 1.346 121.587 120.300 -0.097 0.000 2.322 49 Y HA 0.676 5.226 4.550 0.000 0.000 0.324 49 Y C -0.020 175.884 175.900 0.007 0.000 1.027 49 Y CA -1.091 57.032 58.100 0.038 0.000 1.179 49 Y CB 1.686 40.234 38.460 0.148 0.000 1.136 49 Y HN 0.816 nan 8.280 nan 0.000 0.449 50 G N 4.656 113.275 108.800 -0.303 0.000 2.495 50 G HA2 0.528 4.488 3.960 0.000 0.000 0.318 50 G HA3 0.528 4.488 3.960 0.000 0.000 0.318 50 G C -1.824 172.873 174.900 -0.339 0.000 1.257 50 G CA -1.146 43.771 45.100 -0.305 0.000 0.962 50 G HN 0.553 nan 8.290 nan 0.000 0.483 51 K N 1.232 121.470 120.400 -0.269 0.000 2.604 51 K HA 0.661 4.981 4.320 0.000 0.000 0.247 51 K C 0.107 176.655 176.600 -0.086 0.000 0.956 51 K CA -0.549 55.639 56.287 -0.165 0.000 0.896 51 K CB 1.220 33.607 32.500 -0.188 0.000 1.131 51 K HN 0.637 nan 8.250 nan 0.000 0.440 52 A N 3.283 126.077 122.820 -0.043 0.000 3.687 52 A HA 0.508 4.828 4.320 0.000 0.000 0.164 52 A C 0.601 178.184 177.584 -0.001 0.000 1.564 52 A CA -0.425 51.592 52.037 -0.033 0.000 0.896 52 A CB 0.576 19.553 19.000 -0.039 0.000 1.731 52 A HN 0.749 nan 8.150 nan 0.000 0.607 53 R N -0.607 119.887 120.500 -0.010 0.000 2.225 53 R HA 0.115 4.455 4.340 0.000 0.000 0.194 53 R C 0.191 176.514 176.300 0.039 0.000 0.949 53 R CA 0.799 56.900 56.100 0.002 0.000 1.088 53 R CB 0.074 30.329 30.300 -0.076 0.000 1.106 53 R HN 0.851 nan 8.270 nan 0.000 0.566 54 E N 0.094 120.272 120.200 -0.038 0.000 2.318 54 E HA 0.138 4.488 4.350 0.000 0.000 0.265 54 E C 0.990 177.450 176.600 -0.234 0.000 1.069 54 E CA -0.541 55.791 56.400 -0.114 0.000 0.893 54 E CB 1.523 31.172 29.700 -0.086 0.000 1.076 54 E HN -0.191 nan 8.360 nan 0.000 0.414 55 V N 2.326 121.955 119.914 -0.474 0.000 2.220 55 V HA -0.176 3.944 4.120 0.000 0.000 0.242 55 V C -0.931 175.037 176.094 -0.211 0.000 1.041 55 V CA 1.906 63.907 62.300 -0.500 0.000 0.990 55 V CB -1.860 29.619 31.823 -0.572 0.000 0.634 55 V HN 0.775 nan 8.190 nan 0.000 0.452 56 P HA -0.246 nan 4.420 nan 0.000 0.216 56 P C 1.695 178.953 177.300 -0.069 0.000 1.157 56 P CA 2.472 65.518 63.100 -0.089 0.000 0.880 56 P CB -0.274 31.382 31.700 -0.073 0.000 0.791 57 A N 0.422 123.198 122.820 -0.073 0.000 1.837 57 A HA -0.232 4.088 4.320 0.000 0.000 0.216 57 A C 2.418 179.970 177.584 -0.053 0.000 1.210 57 A CA 2.943 54.946 52.037 -0.057 0.000 0.632 57 A CB -1.830 17.137 19.000 -0.056 0.000 0.843 57 A HN 0.200 nan 8.150 nan 0.000 0.448 58 A N -0.482 122.306 122.820 -0.053 0.000 2.023 58 A HA -0.213 4.107 4.320 0.000 0.000 0.223 58 A C 2.056 179.619 177.584 -0.035 0.000 1.180 58 A CA 1.945 53.960 52.037 -0.037 0.000 0.659 58 A CB -0.825 18.181 19.000 0.011 0.000 0.817 58 A HN 0.573 nan 8.150 nan 0.000 0.466 59 I N -1.532 119.020 120.570 -0.031 0.000 2.086 59 I HA -0.304 3.866 4.170 0.000 0.000 0.233 59 I C 2.661 178.766 176.117 -0.020 0.000 1.060 59 I CA 1.842 63.134 61.300 -0.013 0.000 1.326 59 I CB -1.088 36.904 38.000 -0.014 0.000 1.067 59 I HN 0.537 nan 8.210 nan 0.000 0.398 60 Q N 1.691 121.475 119.800 -0.026 0.000 2.066 60 Q HA -0.326 4.014 4.340 0.000 0.000 0.216 60 Q C 2.145 178.126 176.000 -0.031 0.000 1.035 60 Q CA 3.466 59.253 55.803 -0.026 0.000 0.897 60 Q CB -0.286 28.435 28.738 -0.029 0.000 1.010 60 Q HN 0.520 nan 8.270 nan 0.000 0.416 61 K N -0.760 119.615 120.400 -0.042 0.000 2.152 61 K HA -0.133 4.187 4.320 0.000 0.000 0.206 61 K C 1.951 178.515 176.600 -0.059 0.000 1.048 61 K CA 1.302 57.557 56.287 -0.053 0.000 0.933 61 K CB -0.402 32.061 32.500 -0.062 0.000 0.721 61 K HN 0.286 nan 8.250 nan 0.000 0.447 62 A N 2.593 125.383 122.820 -0.050 0.000 1.859 62 A HA -0.173 4.147 4.320 0.000 0.000 0.217 62 A C 2.348 179.918 177.584 -0.025 0.000 1.198 62 A CA 2.253 54.272 52.037 -0.030 0.000 0.629 62 A CB -0.677 18.336 19.000 0.021 0.000 0.830 62 A HN 0.437 nan 8.150 nan 0.000 0.446 63 M N -0.813 118.781 119.600 -0.011 0.000 2.296 63 M HA -0.105 4.375 4.480 0.000 0.000 0.265 63 M C 2.066 178.349 176.300 -0.028 0.000 1.064 63 M CA 1.640 56.934 55.300 -0.010 0.000 1.109 63 M CB -0.513 32.086 32.600 -0.001 0.000 1.396 63 M HN 0.630 nan 8.290 nan 0.000 0.430 64 E N 2.177 122.354 120.200 -0.038 0.000 2.007 64 E HA -0.199 4.151 4.350 0.000 0.000 0.194 64 E C 1.556 178.120 176.600 -0.060 0.000 0.999 64 E CA 1.393 57.767 56.400 -0.044 0.000 0.811 64 E CB -0.031 29.643 29.700 -0.044 0.000 0.762 64 E HN 0.513 nan 8.360 nan 0.000 0.450 65 K N 0.216 120.566 120.400 -0.083 0.000 2.520 65 K HA -0.089 4.231 4.320 0.000 0.000 0.197 65 K C 1.812 178.327 176.600 -0.141 0.000 1.043 65 K CA 0.584 56.801 56.287 -0.117 0.000 0.944 65 K CB -0.034 32.374 32.500 -0.153 0.000 0.770 65 K HN 0.149 nan 8.250 nan 0.000 0.480 66 A N 1.946 124.702 122.820 -0.105 0.000 1.861 66 A HA -0.093 4.227 4.320 0.000 0.000 0.212 66 A C 2.008 179.563 177.584 -0.049 0.000 1.199 66 A CA 0.600 52.587 52.037 -0.082 0.000 0.613 66 A CB -0.222 18.756 19.000 -0.036 0.000 0.846 66 A HN 0.173 nan 8.150 nan 0.000 0.446 67 R N 0.226 120.704 120.500 -0.037 0.000 2.154 67 R HA -0.165 4.175 4.340 0.000 0.000 0.236 67 R C 0.465 176.745 176.300 -0.034 0.000 1.121 67 R CA 1.447 57.531 56.100 -0.027 0.000 0.915 67 R CB -0.687 29.598 30.300 -0.025 0.000 0.856 67 R HN 0.401 nan 8.270 nan 0.000 0.431 68 R N 1.928 122.401 120.500 -0.045 0.000 2.566 68 R HA -0.096 4.244 4.340 0.000 0.000 0.273 68 R C 0.179 176.442 176.300 -0.061 0.000 0.981 68 R CA 0.478 56.548 56.100 -0.050 0.000 1.091 68 R CB -0.169 30.094 30.300 -0.062 0.000 0.924 68 R HN 0.325 nan 8.270 nan 0.000 0.411 69 N N 1.684 120.358 118.700 -0.043 0.000 2.648 69 N HA -0.188 4.552 4.740 0.000 0.000 0.265 69 N C -0.735 174.765 175.510 -0.016 0.000 1.100 69 N CA 0.654 53.684 53.050 -0.034 0.000 0.715 69 N CB -0.134 38.312 38.487 -0.069 0.000 0.881 69 N HN 0.501 nan 8.380 nan 0.000 0.548 70 M N 0.469 120.068 119.600 -0.003 0.000 2.066 70 M HA 0.527 5.007 4.480 0.000 0.000 0.203 70 M C 0.474 176.787 176.300 0.022 0.000 1.145 70 M CA -0.496 54.812 55.300 0.013 0.000 1.084 70 M CB 0.498 33.101 32.600 0.005 0.000 1.177 70 M HN 0.380 nan 8.290 nan 0.000 0.588 71 I N 0.438 121.020 120.570 0.019 0.000 2.715 71 I HA 0.185 4.355 4.170 0.000 0.000 0.288 71 I C -1.336 174.784 176.117 0.005 0.000 1.371 71 I CA -0.486 60.823 61.300 0.015 0.000 1.056 71 I CB 1.723 39.737 38.000 0.023 0.000 1.339 71 I HN 0.558 nan 8.210 nan 0.000 0.425 72 N N 5.722 124.424 118.700 0.002 0.000 2.520 72 N HA 0.425 5.165 4.740 0.000 0.000 0.273 72 N C -1.081 174.425 175.510 -0.007 0.000 1.155 72 N CA -0.024 53.024 53.050 -0.003 0.000 0.967 72 N CB 2.363 40.849 38.487 -0.001 0.000 1.092 72 N HN 0.315 nan 8.380 nan 0.000 0.457 73 V N 0.833 120.739 119.914 -0.014 0.000 2.925 73 V HA 0.554 4.674 4.120 0.000 0.000 0.311 73 V C -0.782 175.298 176.094 -0.024 0.000 1.104 73 V CA -0.892 61.395 62.300 -0.021 0.000 0.954 73 V CB 1.921 33.724 31.823 -0.033 0.000 1.022 73 V HN 0.731 nan 8.190 nan 0.000 0.427 74 A N 6.762 129.569 122.820 -0.022 0.000 2.545 74 A HA 0.490 4.810 4.320 0.000 0.000 0.297 74 A C -0.365 177.201 177.584 -0.030 0.000 1.340 74 A CA 0.250 52.278 52.037 -0.015 0.000 1.016 74 A CB -0.700 18.303 19.000 0.005 0.000 1.122 74 A HN 0.805 nan 8.150 nan 0.000 0.537 75 L N 3.390 124.596 121.223 -0.029 0.000 2.335 75 L HA 0.205 4.545 4.340 0.000 0.000 0.268 75 L C 0.215 177.067 176.870 -0.029 0.000 1.037 75 L CA -0.640 54.176 54.840 -0.041 0.000 0.895 75 L CB 0.718 42.746 42.059 -0.051 0.000 1.266 75 L HN 0.641 nan 8.230 nan 0.000 0.439 76 N N 5.324 124.008 118.700 -0.025 0.000 2.410 76 N HA -0.045 4.695 4.740 0.000 0.000 0.281 76 N C 0.472 175.971 175.510 -0.018 0.000 1.241 76 N CA 0.699 53.741 53.050 -0.013 0.000 0.998 76 N CB -0.169 38.316 38.487 -0.004 0.000 1.376 76 N HN 0.705 nan 8.380 nan 0.000 0.490 77 N N 1.626 120.318 118.700 -0.012 0.000 1.732 77 N HA -0.290 4.450 4.740 0.000 0.000 0.111 77 N C 1.276 176.770 175.510 -0.028 0.000 0.804 77 N CA 1.565 54.611 53.050 -0.007 0.000 0.845 77 N CB -0.941 37.552 38.487 0.010 0.000 0.814 77 N HN 0.518 nan 8.380 nan 0.000 0.729 78 G N -0.690 108.107 108.800 -0.005 0.000 2.469 78 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 78 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 78 G C 1.124 175.986 174.900 -0.064 0.000 1.136 78 G CA 2.290 47.364 45.100 -0.044 0.000 0.759 78 G HN 1.042 nan 8.290 nan 0.000 0.562 79 T N -1.467 113.070 114.554 -0.028 0.000 2.750 79 T HA 0.411 4.761 4.350 0.000 0.000 0.351 79 T C 0.137 174.796 174.700 -0.069 0.000 1.082 79 T CA -0.446 61.630 62.100 -0.039 0.000 1.022 79 T CB 0.708 69.563 68.868 -0.021 0.000 1.249 79 T HN -0.026 nan 8.240 nan 0.000 0.520 80 L N 0.662 121.836 121.223 -0.082 0.000 2.334 80 L HA 0.409 4.749 4.340 0.000 0.000 0.273 80 L C 1.262 178.069 176.870 -0.104 0.000 1.013 80 L CA -0.364 54.403 54.840 -0.122 0.000 0.816 80 L CB 1.411 43.367 42.059 -0.171 0.000 1.278 80 L HN 0.873 nan 8.230 nan 0.000 0.431 81 Q N 2.628 122.354 119.800 -0.123 0.000 2.515 81 Q HA 0.008 4.348 4.340 0.000 0.000 0.212 81 Q C -0.556 175.510 176.000 0.112 0.000 0.970 81 Q CA 0.639 56.440 55.803 -0.004 0.000 0.941 81 Q CB 0.085 28.863 28.738 0.067 0.000 0.998 81 Q HN 0.727 nan 8.270 nan 0.000 0.518 82 H N -4.756 114.281 119.070 -0.055 0.000 2.825 82 H HA 0.058 4.614 4.556 0.000 0.000 0.251 82 H C -3.179 172.088 175.328 -0.101 0.000 1.440 82 H CA -1.261 54.752 56.048 -0.058 0.000 1.100 82 H CB -0.552 29.189 29.762 -0.034 0.000 1.728 82 H HN -0.255 nan 8.280 nan 0.000 0.510 83 P HA 0.155 nan 4.420 nan 0.000 0.264 83 P C -0.057 177.209 177.300 -0.056 0.000 1.229 83 P CA 0.114 63.179 63.100 -0.058 0.000 0.780 83 P CB 0.789 32.550 31.700 0.101 0.000 0.808 84 V N 4.788 124.561 119.914 -0.236 0.000 2.398 84 V HA 0.399 4.519 4.120 0.000 0.000 0.286 84 V C -0.447 175.591 176.094 -0.093 0.000 1.026 84 V CA -0.621 61.591 62.300 -0.147 0.000 0.868 84 V CB 1.104 32.812 31.823 -0.192 0.000 0.982 84 V HN 0.341 nan 8.190 nan 0.000 0.443 85 K N 5.447 125.869 120.400 0.037 0.000 2.535 85 K HA 0.728 5.048 4.320 0.000 0.000 0.253 85 K C -0.167 176.494 176.600 0.100 0.000 0.953 85 K CA -0.286 56.083 56.287 0.136 0.000 0.863 85 K CB 1.950 34.600 32.500 0.251 0.000 1.111 85 K HN 0.946 nan 8.250 nan 0.000 0.431 86 G N 1.067 109.917 108.800 0.084 0.000 2.605 86 G HA2 0.714 4.674 3.960 0.000 0.000 0.296 86 G HA3 0.714 4.674 3.960 0.000 0.000 0.296 86 G C -1.555 173.367 174.900 0.036 0.000 1.304 86 G CA -0.438 44.689 45.100 0.046 0.000 0.941 86 G HN 0.361 nan 8.290 nan 0.000 0.475 87 V N -0.572 119.358 119.914 0.028 0.000 3.076 87 V HA 0.856 4.976 4.120 0.000 0.000 0.311 87 V C -1.151 174.994 176.094 0.085 0.000 1.346 87 V CA -0.553 61.760 62.300 0.020 0.000 1.056 87 V CB 2.453 34.275 31.823 -0.003 0.000 1.093 87 V HN 1.172 nan 8.190 nan 0.000 0.468 88 H N 0.809 119.839 119.070 -0.067 0.000 6.320 88 H HA 0.171 4.727 4.556 0.000 0.000 0.894 88 H C -0.793 174.490 175.328 -0.075 0.000 1.982 88 H CA 0.838 56.844 56.048 -0.070 0.000 1.398 88 H CB -0.410 29.297 29.762 -0.093 0.000 4.707 88 H HN 0.939 nan 8.280 nan 0.000 0.695 89 T N -0.197 114.216 114.554 -0.235 0.000 2.680 89 T HA -0.118 4.232 4.350 0.000 0.000 0.252 89 T C 1.047 175.676 174.700 -0.118 0.000 1.580 89 T CA 0.121 62.107 62.100 -0.189 0.000 1.244 89 T CB -0.989 67.778 68.868 -0.169 0.000 2.346 89 T HN 0.703 nan 8.240 nan 0.000 0.432 90 G N 1.015 109.752 108.800 -0.105 0.000 3.135 90 G HA2 0.344 4.304 3.960 0.000 0.000 0.208 90 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 90 G C 0.390 175.219 174.900 -0.118 0.000 1.212 90 G CA 0.832 45.871 45.100 -0.101 0.000 0.928 90 G HN 1.247 nan 8.290 nan 0.000 0.500 91 S N -0.018 115.614 115.700 -0.112 0.000 2.478 91 S HA 0.785 5.255 4.470 0.000 0.000 0.312 91 S C -0.028 174.492 174.600 -0.134 0.000 1.094 91 S CA -0.973 57.155 58.200 -0.120 0.000 1.081 91 S CB 2.264 65.420 63.200 -0.072 0.000 1.007 91 S HN 0.500 nan 8.310 nan 0.000 0.475 92 R N 1.327 121.694 120.500 -0.222 0.000 2.922 92 R HA 0.881 5.221 4.340 0.000 0.000 0.256 92 R C -1.536 174.729 176.300 -0.059 0.000 1.138 92 R CA -0.879 55.116 56.100 -0.175 0.000 0.995 92 R CB 0.715 30.858 30.300 -0.262 0.000 1.226 92 R HN 0.509 nan 8.270 nan 0.000 0.481 93 V N -0.224 119.772 119.914 0.136 0.000 3.159 93 V HA 0.561 4.681 4.120 0.000 0.000 0.308 93 V C -1.552 174.784 176.094 0.404 0.000 1.190 93 V CA -0.867 61.591 62.300 0.263 0.000 1.037 93 V CB 2.350 34.242 31.823 0.114 0.000 1.060 93 V HN 0.763 nan 8.190 nan 0.000 0.437 94 F N 2.432 122.475 119.950 0.154 0.000 2.824 94 F HA 0.722 5.249 4.527 0.000 0.000 0.375 94 F C -0.297 175.515 175.800 0.021 0.000 1.190 94 F CA -0.408 57.632 58.000 0.066 0.000 1.180 94 F CB 1.059 40.049 39.000 -0.016 0.000 1.477 94 F HN 0.453 nan 8.300 nan 0.000 0.542 95 M N 3.863 123.263 119.600 -0.334 0.000 2.114 95 M HA 0.383 4.863 4.480 0.000 0.000 0.293 95 M C -0.416 175.469 176.300 -0.692 0.000 1.201 95 M CA 0.507 55.583 55.300 -0.373 0.000 1.107 95 M CB 0.663 33.124 32.600 -0.232 0.000 1.405 95 M HN 0.658 nan 8.290 nan 0.000 0.486 96 Q N 0.592 120.137 119.800 -0.424 0.000 2.920 96 Q HA 0.210 4.550 4.340 0.000 0.000 0.255 96 Q C -3.214 172.683 176.000 -0.172 0.000 0.976 96 Q CA -1.073 54.515 55.803 -0.358 0.000 0.862 96 Q CB 1.124 29.554 28.738 -0.512 0.000 1.952 96 Q HN 0.379 nan 8.270 nan 0.000 0.489 97 P HA 0.471 nan 4.420 nan 0.000 0.276 97 P C -1.080 176.206 177.300 -0.023 0.000 1.244 97 P CA 0.098 63.165 63.100 -0.055 0.000 0.801 97 P CB 1.396 33.078 31.700 -0.030 0.000 1.006 98 A N 1.773 124.587 122.820 -0.010 0.000 2.793 98 A HA 0.668 4.988 4.320 0.000 0.000 0.236 98 A C 0.215 177.805 177.584 0.010 0.000 1.242 98 A CA -0.255 51.785 52.037 0.005 0.000 0.885 98 A CB 0.057 19.063 19.000 0.010 0.000 1.436 98 A HN 0.599 nan 8.150 nan 0.000 0.483 99 S N -0.244 115.465 115.700 0.015 0.000 2.614 99 S HA 0.273 4.743 4.470 0.000 0.000 0.265 99 S C -0.306 174.305 174.600 0.019 0.000 1.303 99 S CA -0.228 57.981 58.200 0.015 0.000 1.000 99 S CB 0.419 63.627 63.200 0.014 0.000 0.935 99 S HN 0.443 nan 8.310 nan 0.000 0.551 100 E N 1.217 121.428 120.200 0.019 0.000 2.975 100 E HA 0.235 4.585 4.350 0.000 0.000 0.301 100 E C 0.967 177.581 176.600 0.024 0.000 1.554 100 E CA 0.492 56.907 56.400 0.025 0.000 1.716 100 E CB -0.602 29.110 29.700 0.021 0.000 1.365 100 E HN 0.877 nan 8.360 nan 0.000 0.469 101 G N -0.096 108.719 108.800 0.024 0.000 4.320 101 G HA2 -0.203 3.757 3.960 0.000 0.000 0.150 101 G HA3 -0.203 3.757 3.960 0.000 0.000 0.150 101 G C 1.286 176.195 174.900 0.015 0.000 0.889 101 G CA 0.338 45.447 45.100 0.015 0.000 0.877 101 G HN 0.363 nan 8.290 nan 0.000 0.425 102 T N -0.060 114.505 114.554 0.019 0.000 2.450 102 T HA 0.293 4.643 4.350 0.000 0.000 0.250 102 T C 1.538 176.250 174.700 0.020 0.000 1.264 102 T CA 2.009 64.120 62.100 0.018 0.000 1.191 102 T CB -0.801 68.079 68.868 0.019 0.000 0.862 102 T HN 2.112 nan 8.240 nan 0.000 0.411 103 G N 0.231 109.050 108.800 0.031 0.000 2.379 103 G HA2 0.227 4.187 3.960 0.000 0.000 0.609 103 G HA3 0.227 4.187 3.960 0.000 0.000 0.609 103 G C -0.700 174.226 174.900 0.043 0.000 1.484 103 G CA -0.431 44.693 45.100 0.039 0.000 0.921 103 G HN 0.919 nan 8.290 nan 0.000 0.658 104 I N 2.935 123.541 120.570 0.060 0.000 2.818 104 I HA 0.130 4.300 4.170 0.000 0.000 0.285 104 I C 0.249 176.386 176.117 0.032 0.000 1.160 104 I CA 0.272 61.599 61.300 0.045 0.000 1.370 104 I CB -0.754 37.280 38.000 0.057 0.000 1.440 104 I HN 0.343 nan 8.210 nan 0.000 0.555 105 I N 8.778 129.363 120.570 0.026 0.000 2.313 105 I HA 0.481 4.651 4.170 0.000 0.000 0.286 105 I C 0.233 176.368 176.117 0.030 0.000 1.091 105 I CA -0.224 61.092 61.300 0.027 0.000 1.216 105 I CB 0.190 38.207 38.000 0.028 0.000 1.434 105 I HN 0.680 nan 8.210 nan 0.000 0.487 106 A N 3.974 126.812 122.820 0.029 0.000 2.540 106 A HA 0.764 5.084 4.320 0.000 0.000 0.291 106 A C 0.193 177.795 177.584 0.030 0.000 1.083 106 A CA -0.165 51.892 52.037 0.033 0.000 0.650 106 A CB 0.307 19.325 19.000 0.029 0.000 1.292 106 A HN 0.582 nan 8.150 nan 0.000 0.435 107 G N -0.382 108.438 108.800 0.033 0.000 2.199 107 G HA2 0.345 4.305 3.960 0.000 0.000 0.364 107 G HA3 0.345 4.305 3.960 0.000 0.000 0.364 107 G C 1.080 175.994 174.900 0.023 0.000 1.465 107 G CA 1.033 46.151 45.100 0.029 0.000 1.049 107 G HN 1.765 nan 8.290 nan 0.000 0.522 108 G N -1.135 107.678 108.800 0.021 0.000 2.763 108 G HA2 0.331 4.291 3.960 0.000 0.000 0.205 108 G HA3 0.331 4.291 3.960 0.000 0.000 0.205 108 G C 1.859 176.770 174.900 0.017 0.000 1.137 108 G CA 1.356 46.468 45.100 0.020 0.000 0.839 108 G HN 0.879 nan 8.290 nan 0.000 0.596 109 A N 0.767 123.594 122.820 0.012 0.000 1.898 109 A HA 0.218 4.538 4.320 0.000 0.000 0.214 109 A C 2.305 179.890 177.584 0.003 0.000 1.183 109 A CA 1.205 53.246 52.037 0.006 0.000 0.622 109 A CB -0.437 18.559 19.000 -0.007 0.000 0.824 109 A HN 0.273 nan 8.150 nan 0.000 0.444 110 M N -0.005 119.596 119.600 0.003 0.000 2.514 110 M HA -0.242 4.238 4.480 0.000 0.000 0.259 110 M C 2.093 178.395 176.300 0.004 0.000 1.073 110 M CA 1.862 57.163 55.300 0.002 0.000 1.049 110 M CB -0.421 32.188 32.600 0.014 0.000 1.392 110 M HN 0.673 nan 8.290 nan 0.000 0.466 111 R N -0.318 120.188 120.500 0.011 0.000 2.062 111 R HA 0.208 4.548 4.340 0.000 0.000 0.218 111 R C 2.280 178.589 176.300 0.016 0.000 1.161 111 R CA 0.940 57.049 56.100 0.015 0.000 0.994 111 R CB -0.909 29.404 30.300 0.022 0.000 0.888 111 R HN 0.098 nan 8.270 nan 0.000 0.442 112 A N 2.171 125.002 122.820 0.020 0.000 1.892 112 A HA -0.151 4.169 4.320 0.000 0.000 0.218 112 A C 2.326 179.919 177.584 0.016 0.000 1.188 112 A CA 2.095 54.146 52.037 0.024 0.000 0.631 112 A CB -1.020 17.998 19.000 0.030 0.000 0.822 112 A HN 0.383 nan 8.150 nan 0.000 0.447 113 V N -2.682 117.238 119.914 0.011 0.000 3.590 113 V HA 0.155 4.276 4.120 0.000 0.000 0.272 113 V C 1.344 177.428 176.094 -0.017 0.000 1.233 113 V CA 1.581 63.882 62.300 0.002 0.000 1.182 113 V CB -0.635 31.187 31.823 -0.001 0.000 0.901 113 V HN 0.441 nan 8.190 nan 0.000 0.485 114 L N -1.561 119.652 121.223 -0.017 0.000 2.641 114 L HA 0.285 4.625 4.340 0.000 0.000 0.207 114 L C 2.530 179.377 176.870 -0.039 0.000 1.049 114 L CA 0.442 55.260 54.840 -0.037 0.000 0.866 114 L CB -0.047 41.993 42.059 -0.031 0.000 1.264 114 L HN 0.158 nan 8.230 nan 0.000 0.483 115 E N 0.541 120.743 120.200 0.003 0.000 2.013 115 E HA -0.259 4.091 4.350 0.000 0.000 0.202 115 E C 1.944 178.559 176.600 0.024 0.000 1.018 115 E CA 2.098 58.523 56.400 0.041 0.000 0.834 115 E CB -0.278 29.458 29.700 0.059 0.000 0.770 115 E HN 0.338 nan 8.360 nan 0.000 0.459 116 V N -0.885 119.041 119.914 0.020 0.000 3.140 116 V HA -0.033 4.087 4.120 0.000 0.000 0.269 116 V C 1.341 177.429 176.094 -0.010 0.000 1.149 116 V CA 1.592 63.901 62.300 0.015 0.000 1.162 116 V CB -0.586 31.249 31.823 0.019 0.000 0.756 116 V HN 0.235 nan 8.190 nan 0.000 0.523 117 A N -0.355 122.443 122.820 -0.037 0.000 2.708 117 A HA 0.613 4.933 4.320 0.000 0.000 0.293 117 A C 1.850 179.371 177.584 -0.106 0.000 1.303 117 A CA 0.554 52.557 52.037 -0.056 0.000 0.949 117 A CB -0.785 18.184 19.000 -0.051 0.000 1.121 117 A HN 1.649 nan 8.150 nan 0.000 0.542 118 G N -0.790 107.927 108.800 -0.137 0.000 2.270 118 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 118 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 118 G C 0.484 175.126 174.900 -0.430 0.000 0.982 118 G CA 0.719 45.690 45.100 -0.215 0.000 0.628 118 G HN 1.640 nan 8.290 nan 0.000 0.544 119 V N -1.642 118.054 119.914 -0.363 0.000 2.407 119 V HA 0.768 4.888 4.120 0.000 0.000 0.278 119 V C 0.292 176.142 176.094 -0.407 0.000 1.037 119 V CA -0.118 61.965 62.300 -0.361 0.000 0.900 119 V CB 1.099 32.819 31.823 -0.172 0.000 0.983 119 V HN 0.593 nan 8.190 nan 0.000 0.459 120 H N 1.582 120.643 119.070 -0.014 0.000 3.038 120 H HA 0.475 5.031 4.556 0.000 0.000 0.238 120 H C -0.235 175.086 175.328 -0.011 0.000 1.246 120 H CA -0.671 55.371 56.048 -0.011 0.000 0.966 120 H CB -0.640 29.119 29.762 -0.006 0.000 2.394 120 H HN 0.550 nan 8.280 nan 0.000 0.633 121 N N 0.920 119.665 118.700 0.075 0.000 2.466 121 N HA 0.187 4.927 4.740 0.000 0.000 0.272 121 N C -0.728 174.786 175.510 0.006 0.000 1.455 121 N CA 0.004 53.085 53.050 0.050 0.000 0.875 121 N CB 1.999 40.517 38.487 0.052 0.000 1.372 121 N HN 0.342 nan 8.380 nan 0.000 0.492 122 V N -2.023 117.887 119.914 -0.006 0.000 3.074 122 V HA 0.728 4.848 4.120 0.000 0.000 0.314 122 V C -0.508 175.578 176.094 -0.012 0.000 1.117 122 V CA -1.028 61.255 62.300 -0.029 0.000 1.014 122 V CB 2.304 34.085 31.823 -0.071 0.000 1.057 122 V HN -0.100 nan 8.190 nan 0.000 0.438 123 L N 2.496 123.709 121.223 -0.016 0.000 2.333 123 L HA 0.980 5.320 4.340 0.000 0.000 0.280 123 L C 0.002 176.886 176.870 0.023 0.000 1.004 123 L CA -0.597 54.253 54.840 0.017 0.000 0.820 123 L CB 1.652 43.734 42.059 0.039 0.000 1.247 123 L HN 1.077 nan 8.230 nan 0.000 0.416 124 A N 2.973 125.824 122.820 0.052 0.000 2.488 124 A HA 0.607 4.927 4.320 0.000 0.000 0.295 124 A C -0.902 176.749 177.584 0.113 0.000 1.045 124 A CA -0.813 51.276 52.037 0.087 0.000 0.703 124 A CB 1.619 20.639 19.000 0.034 0.000 1.271 124 A HN 0.725 nan 8.150 nan 0.000 0.400 125 K N 0.879 121.378 120.400 0.165 0.000 2.090 125 K HA 0.751 5.071 4.320 0.000 0.000 0.250 125 K C 0.032 176.742 176.600 0.182 0.000 1.004 125 K CA 0.079 56.449 56.287 0.138 0.000 0.919 125 K CB 1.533 34.087 32.500 0.090 0.000 1.045 125 K HN 0.979 nan 8.250 nan 0.000 0.471 126 A N 2.431 125.351 122.820 0.166 0.000 3.201 126 A HA 0.191 4.511 4.320 0.000 0.000 0.312 126 A C -1.062 176.632 177.584 0.184 0.000 1.011 126 A CA -0.847 51.284 52.037 0.157 0.000 0.987 126 A CB -0.604 18.443 19.000 0.080 0.000 1.060 126 A HN 0.649 nan 8.150 nan 0.000 0.505 127 Y N -0.302 120.015 120.300 0.028 0.000 2.359 127 Y HA 0.499 5.049 4.550 0.000 0.000 0.330 127 Y C 0.538 176.443 175.900 0.010 0.000 1.143 127 Y CA -0.976 57.132 58.100 0.013 0.000 1.318 127 Y CB 0.165 38.628 38.460 0.004 0.000 1.234 127 Y HN 1.222 nan 8.280 nan 0.000 0.522 128 G N 2.674 111.393 108.800 -0.135 0.000 3.421 128 G HA2 0.175 4.135 3.960 0.000 0.000 0.656 128 G HA3 0.175 4.135 3.960 0.000 0.000 0.656 128 G C -0.172 174.649 174.900 -0.131 0.000 1.007 128 G CA -0.125 44.853 45.100 -0.203 0.000 0.811 128 G HN 2.202 nan 8.290 nan 0.000 0.433 129 S N 0.938 116.592 115.700 -0.077 0.000 3.312 129 S HA -0.145 4.325 4.470 0.000 0.000 0.423 129 S C 1.100 175.672 174.600 -0.047 0.000 0.840 129 S CA 1.621 59.786 58.200 -0.058 0.000 1.357 129 S CB -1.055 62.104 63.200 -0.068 0.000 0.969 129 S HN 2.105 nan 8.310 nan 0.000 0.641 130 T N 4.450 118.988 114.554 -0.027 0.000 3.418 130 T HA 0.104 4.454 4.350 0.000 0.000 0.239 130 T C 0.451 175.139 174.700 -0.021 0.000 0.905 130 T CA -0.244 61.845 62.100 -0.018 0.000 0.929 130 T CB -0.524 68.343 68.868 -0.001 0.000 1.121 130 T HN 0.599 nan 8.240 nan 0.000 0.608 131 N N 3.690 122.371 118.700 -0.032 0.000 2.406 131 N HA 0.045 4.785 4.740 0.000 0.000 0.274 131 N C -1.152 174.331 175.510 -0.044 0.000 1.249 131 N CA -1.970 51.058 53.050 -0.037 0.000 0.951 131 N CB 1.260 39.721 38.487 -0.044 0.000 1.241 131 N HN 0.156 nan 8.380 nan 0.000 0.485 132 P HA -0.255 nan 4.420 nan 0.000 0.216 132 P C 1.710 178.969 177.300 -0.068 0.000 1.167 132 P CA 1.155 64.233 63.100 -0.037 0.000 0.914 132 P CB 0.365 32.052 31.700 -0.021 0.000 0.793 133 I N -0.457 120.054 120.570 -0.097 0.000 2.236 133 I HA -0.291 3.879 4.170 0.000 0.000 0.249 133 I C 2.174 178.198 176.117 -0.155 0.000 1.102 133 I CA 1.734 62.938 61.300 -0.159 0.000 1.365 133 I CB -0.338 37.503 38.000 -0.265 0.000 1.051 133 I HN -0.023 nan 8.210 nan 0.000 0.420 134 N N -0.782 117.861 118.700 -0.095 0.000 2.290 134 N HA -0.097 4.643 4.740 0.000 0.000 0.179 134 N C 1.778 177.252 175.510 -0.061 0.000 1.016 134 N CA 0.984 54.012 53.050 -0.037 0.000 0.871 134 N CB 0.219 38.702 38.487 -0.007 0.000 0.987 134 N HN 0.148 nan 8.380 nan 0.000 0.431 135 V N 2.093 121.966 119.914 -0.069 0.000 2.215 135 V HA -0.270 3.850 4.120 0.000 0.000 0.246 135 V C 2.648 178.679 176.094 -0.105 0.000 1.047 135 V CA 2.145 64.406 62.300 -0.064 0.000 0.999 135 V CB -1.101 30.695 31.823 -0.043 0.000 0.635 135 V HN 0.272 nan 8.190 nan 0.000 0.450 136 V N -0.105 119.737 119.914 -0.119 0.000 2.428 136 V HA -0.375 3.745 4.120 0.000 0.000 0.255 136 V C 2.391 178.320 176.094 -0.274 0.000 1.080 136 V CA 2.822 65.032 62.300 -0.149 0.000 1.083 136 V CB -1.039 30.713 31.823 -0.118 0.000 0.665 136 V HN 0.489 nan 8.190 nan 0.000 0.461 137 R N 0.841 121.105 120.500 -0.393 0.000 2.189 137 R HA 0.193 4.533 4.340 0.000 0.000 0.218 137 R C 2.119 178.169 176.300 -0.416 0.000 1.074 137 R CA 1.452 57.173 56.100 -0.633 0.000 0.991 137 R CB -0.611 29.221 30.300 -0.779 0.000 0.883 137 R HN 0.669 nan 8.270 nan 0.000 0.457 138 A N -0.950 121.749 122.820 -0.201 0.000 1.997 138 A HA 0.019 4.339 4.320 0.000 0.000 0.212 138 A C 1.947 179.488 177.584 -0.072 0.000 1.178 138 A CA 0.974 52.963 52.037 -0.079 0.000 0.698 138 A CB -0.555 18.438 19.000 -0.011 0.000 0.842 138 A HN 0.492 nan 8.150 nan 0.000 0.458 139 T N 0.189 114.691 114.554 -0.085 0.000 2.569 139 T HA -0.203 4.147 4.350 0.000 0.000 0.263 139 T C 1.811 176.465 174.700 -0.078 0.000 1.074 139 T CA 1.521 63.580 62.100 -0.068 0.000 1.176 139 T CB -0.887 67.942 68.868 -0.065 0.000 0.863 139 T HN 0.287 nan 8.240 nan 0.000 0.410 140 I N 2.376 122.884 120.570 -0.103 0.000 2.132 140 I HA -0.296 3.874 4.170 0.000 0.000 0.238 140 I C 1.911 177.979 176.117 -0.081 0.000 1.012 140 I CA 2.154 63.397 61.300 -0.096 0.000 1.288 140 I CB -0.764 37.147 38.000 -0.150 0.000 0.997 140 I HN 0.239 nan 8.210 nan 0.000 0.402 141 D N 0.237 120.572 120.400 -0.108 0.000 2.348 141 D HA 0.046 4.686 4.640 0.000 0.000 0.248 141 D C 1.200 177.485 176.300 -0.024 0.000 1.142 141 D CA 0.792 54.754 54.000 -0.064 0.000 0.904 141 D CB 0.107 40.863 40.800 -0.074 0.000 0.901 141 D HN 0.507 nan 8.370 nan 0.000 0.523 142 G N -0.562 108.220 108.800 -0.031 0.000 3.102 142 G HA2 -0.020 3.940 3.960 0.000 0.000 0.204 142 G HA3 -0.020 3.940 3.960 0.000 0.000 0.204 142 G C 0.480 175.358 174.900 -0.036 0.000 1.155 142 G CA -0.292 44.798 45.100 -0.017 0.000 0.931 142 G HN 0.199 nan 8.290 nan 0.000 0.691 143 L N 2.106 123.299 121.223 -0.051 0.000 2.821 143 L HA 0.411 4.751 4.340 0.000 0.000 0.239 143 L C 1.079 177.916 176.870 -0.056 0.000 1.391 143 L CA 0.576 55.376 54.840 -0.068 0.000 1.231 143 L CB -0.401 41.617 42.059 -0.068 0.000 1.598 143 L HN 0.400 nan 8.230 nan 0.000 0.428 144 E N -1.438 118.736 120.200 -0.043 0.000 1.257 144 E HA -0.143 4.207 4.350 0.000 0.000 0.203 144 E C 0.459 177.059 176.600 0.001 0.000 0.923 144 E CA 0.282 56.668 56.400 -0.023 0.000 0.933 144 E CB -1.082 28.609 29.700 -0.015 0.000 4.663 144 E HN 0.292 nan 8.360 nan 0.000 0.640 145 N N 1.613 120.315 118.700 0.004 0.000 2.519 145 N HA -0.019 4.721 4.740 0.000 0.000 0.186 145 N C 0.944 176.484 175.510 0.050 0.000 1.062 145 N CA 0.730 53.794 53.050 0.025 0.000 0.910 145 N CB -0.346 38.155 38.487 0.023 0.000 0.958 145 N HN 0.484 nan 8.380 nan 0.000 0.445 146 M N 1.285 120.904 119.600 0.032 0.000 2.184 146 M HA 0.066 4.546 4.480 0.000 0.000 0.351 146 M C -0.771 175.588 176.300 0.097 0.000 1.395 146 M CA -0.165 55.180 55.300 0.075 0.000 1.117 146 M CB 0.290 32.777 32.600 -0.189 0.000 1.708 146 M HN 0.002 nan 8.290 nan 0.000 0.468 147 N N 2.734 121.552 118.700 0.197 0.000 2.531 147 N HA 0.541 5.281 4.740 0.000 0.000 0.301 147 N C -0.529 175.084 175.510 0.173 0.000 1.310 147 N CA -0.743 52.384 53.050 0.129 0.000 0.949 147 N CB 0.510 39.041 38.487 0.073 0.000 1.111 147 N HN 0.764 nan 8.380 nan 0.000 0.565 148 S N -1.638 114.117 115.700 0.091 0.000 2.806 148 S HA 0.580 5.050 4.470 0.000 0.000 0.315 148 S C -2.143 172.482 174.600 0.041 0.000 1.127 148 S CA -1.239 57.005 58.200 0.074 0.000 0.918 148 S CB 1.587 64.812 63.200 0.041 0.000 1.240 148 S HN 0.199 nan 8.310 nan 0.000 0.552 149 P HA -0.073 nan 4.420 nan 0.000 0.202 149 P C 1.657 178.960 177.300 0.004 0.000 1.189 149 P CA 1.455 64.561 63.100 0.010 0.000 0.921 149 P CB -0.319 31.388 31.700 0.011 0.000 0.756 150 E N 0.535 120.738 120.200 0.006 0.000 2.136 150 E HA -0.267 4.083 4.350 0.000 0.000 0.208 150 E C 1.835 178.437 176.600 0.004 0.000 1.035 150 E CA 1.738 58.140 56.400 0.004 0.000 0.838 150 E CB -1.549 28.154 29.700 0.005 0.000 0.748 150 E HN 0.276 nan 8.360 nan 0.000 0.459 151 M N 0.825 120.430 119.600 0.008 0.000 2.255 151 M HA -0.154 4.326 4.480 0.000 0.000 0.259 151 M C 2.454 178.756 176.300 0.004 0.000 1.071 151 M CA 1.415 56.720 55.300 0.009 0.000 1.074 151 M CB -0.571 32.039 32.600 0.016 0.000 1.384 151 M HN 0.025 nan 8.290 nan 0.000 0.415 152 V N 0.493 120.406 119.914 -0.002 0.000 2.244 152 V HA -0.204 3.916 4.120 0.000 0.000 0.244 152 V C 2.705 178.795 176.094 -0.007 0.000 1.042 152 V CA 1.949 64.243 62.300 -0.010 0.000 1.006 152 V CB -1.445 30.365 31.823 -0.022 0.000 0.641 152 V HN 0.533 nan 8.190 nan 0.000 0.446 153 A N 0.291 123.108 122.820 -0.006 0.000 2.042 153 A HA -0.233 4.087 4.320 0.000 0.000 0.222 153 A C 2.355 179.938 177.584 -0.002 0.000 1.167 153 A CA 2.289 54.324 52.037 -0.004 0.000 0.649 153 A CB -0.806 18.192 19.000 -0.003 0.000 0.809 153 A HN 0.663 nan 8.150 nan 0.000 0.457 154 A N -0.293 122.526 122.820 -0.001 0.000 1.972 154 A HA -0.149 4.171 4.320 0.000 0.000 0.219 154 A C 2.050 179.634 177.584 0.000 0.000 1.169 154 A CA 1.766 53.803 52.037 0.001 0.000 0.635 154 A CB -0.323 18.679 19.000 0.002 0.000 0.810 154 A HN 0.615 nan 8.150 nan 0.000 0.446 155 K N -0.707 119.692 120.400 -0.001 0.000 2.305 155 K HA 0.057 4.377 4.320 0.000 0.000 0.199 155 K C 0.126 176.725 176.600 -0.003 0.000 1.047 155 K CA 0.260 56.546 56.287 -0.001 0.000 0.976 155 K CB 0.183 32.681 32.500 -0.002 0.000 0.765 155 K HN 0.135 nan 8.250 nan 0.000 0.474 156 R N 1.432 121.929 120.500 -0.004 0.000 2.870 156 R HA 0.249 4.589 4.340 0.000 0.000 0.254 156 R C 0.395 176.693 176.300 -0.003 0.000 1.392 156 R CA 0.236 56.333 56.100 -0.004 0.000 1.322 156 R CB 0.344 30.640 30.300 -0.007 0.000 1.205 156 R HN 0.411 nan 8.270 nan 0.000 0.597 157 G N 0.915 109.713 108.800 -0.002 0.000 2.013 157 G HA2 -0.201 3.759 3.960 0.000 0.000 0.076 157 G HA3 -0.201 3.759 3.960 0.000 0.000 0.076 157 G C 0.115 175.014 174.900 -0.001 0.000 1.053 157 G CA -0.007 45.092 45.100 -0.001 0.000 1.230 157 G HN 0.264 nan 8.290 nan 0.000 0.431 158 K N -0.747 119.653 120.400 -0.000 0.000 10.881 158 K HA -0.169 4.151 4.320 0.000 0.000 0.508 158 K C 0.901 177.502 176.600 0.000 0.000 0.426 158 K CA 3.763 60.050 56.287 0.000 0.000 1.827 158 K CB -1.816 30.685 32.500 0.001 0.000 0.800 158 K HN 2.670 nan 8.250 nan 0.000 1.232 159 S N 0.000 115.700 115.700 0.000 0.000 2.498 159 S HA 0.000 4.470 4.470 0.000 0.000 0.327 159 S CA 0.000 nan 58.200 nan 0.000 1.107 159 S CB 0.000 nan 63.200 nan 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517