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 2qb9_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 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 0.000 176.605 176.600 0.009 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.704 29.700 0.007 0.000 0.812 10 L N 1.743 122.972 121.223 0.009 0.000 2.541 10 L HA 0.487 4.827 4.340 -0.000 0.000 0.266 10 L C -1.425 175.451 176.870 0.010 0.000 0.966 10 L CA -0.460 54.385 54.840 0.008 0.000 0.871 10 L CB 2.157 44.219 42.059 0.004 0.000 1.232 10 L HN 0.073 nan 8.230 nan 0.000 0.408 11 Q N 2.978 122.785 119.800 0.013 0.000 2.347 11 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 11 Q C -0.694 175.315 176.000 0.015 0.000 0.980 11 Q CA -0.303 55.508 55.803 0.015 0.000 0.867 11 Q CB 1.944 30.694 28.738 0.020 0.000 1.242 11 Q HN 0.435 nan 8.270 nan 0.000 0.453 12 E N 2.654 122.861 120.200 0.012 0.000 2.282 12 E HA 0.084 4.434 4.350 -0.000 0.000 0.247 12 E C -0.737 175.872 176.600 0.015 0.000 1.113 12 E CA -0.463 55.945 56.400 0.012 0.000 1.095 12 E CB 0.415 30.118 29.700 0.005 0.000 1.328 12 E HN 0.124 nan 8.360 nan 0.000 0.463 13 K N 2.553 122.965 120.400 0.021 0.000 2.349 13 K HA 0.090 4.410 4.320 -0.000 0.000 0.288 13 K C -0.372 176.245 176.600 0.027 0.000 1.058 13 K CA -0.411 55.889 56.287 0.022 0.000 0.953 13 K CB 0.464 32.978 32.500 0.023 0.000 0.997 13 K HN 0.269 nan 8.250 nan 0.000 0.477 14 L N 8.142 129.378 121.223 0.022 0.000 2.342 14 L HA 0.123 4.463 4.340 -0.000 0.000 0.285 14 L C 0.722 177.611 176.870 0.033 0.000 1.095 14 L CA 0.264 55.120 54.840 0.026 0.000 0.843 14 L CB -0.142 41.927 42.059 0.016 0.000 1.201 14 L HN 0.921 nan 8.230 nan 0.000 0.445 15 I N 4.498 125.095 120.570 0.046 0.000 2.090 15 I HA -0.145 4.025 4.170 -0.000 0.000 0.236 15 I C 1.026 177.171 176.117 0.046 0.000 1.064 15 I CA 1.386 62.714 61.300 0.046 0.000 1.324 15 I CB 0.015 38.052 38.000 0.062 0.000 1.044 15 I HN 0.790 nan 8.210 nan 0.000 0.399 16 A N -0.863 121.992 122.820 0.058 0.000 2.566 16 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 16 A C -1.578 176.047 177.584 0.069 0.000 1.071 16 A CA -0.372 51.701 52.037 0.060 0.000 0.658 16 A CB 1.625 20.662 19.000 0.063 0.000 1.285 16 A HN -0.055 nan 8.150 nan 0.000 0.427 17 V N 0.962 120.921 119.914 0.076 0.000 2.777 17 V HA 0.696 4.816 4.120 -0.000 0.000 0.306 17 V C -1.612 174.552 176.094 0.117 0.000 1.112 17 V CA -0.609 61.746 62.300 0.092 0.000 0.917 17 V CB 2.067 33.944 31.823 0.090 0.000 1.018 17 V HN 1.056 nan 8.190 nan 0.000 0.426 18 N N 3.985 122.757 118.700 0.121 0.000 2.362 18 N HA 0.625 5.365 4.740 -0.000 0.000 0.299 18 N C 0.424 175.968 175.510 0.057 0.000 1.170 18 N CA -0.801 52.305 53.050 0.094 0.000 0.825 18 N CB 1.981 40.517 38.487 0.081 0.000 1.299 18 N HN 0.712 nan 8.380 nan 0.000 0.502 19 R N 0.652 121.116 120.500 -0.060 0.000 2.054 19 R HA 0.259 4.599 4.340 -0.000 0.000 0.223 19 R C -0.559 175.568 176.300 -0.288 0.000 1.176 19 R CA 0.690 56.564 56.100 -0.377 0.000 0.934 19 R CB -0.072 29.992 30.300 -0.393 0.000 0.828 19 R HN 0.365 nan 8.270 nan 0.000 0.441 20 V N -0.284 119.536 119.914 -0.157 0.000 3.494 20 V HA -0.221 3.899 4.120 -0.000 0.000 0.500 20 V C -0.612 175.418 176.094 -0.106 0.000 0.682 20 V CA 0.790 63.037 62.300 -0.088 0.000 2.050 20 V CB -0.825 30.977 31.823 -0.036 0.000 2.483 20 V HN 0.838 nan 8.190 nan 0.000 0.507 21 S N 2.650 118.317 115.700 -0.055 0.000 2.776 21 S HA 0.931 5.401 4.470 -0.000 0.000 0.292 21 S C -1.011 173.572 174.600 -0.028 0.000 1.187 21 S CA -0.039 58.136 58.200 -0.042 0.000 0.834 21 S CB 2.718 65.912 63.200 -0.010 0.000 1.199 21 S HN 1.626 nan 8.310 nan 0.000 0.514 22 K N 1.323 121.710 120.400 -0.023 0.000 2.729 22 K HA 0.274 4.594 4.320 -0.000 0.000 0.269 22 K C -0.937 175.658 176.600 -0.008 0.000 1.065 22 K CA -0.232 56.045 56.287 -0.017 0.000 1.000 22 K CB 1.499 33.983 32.500 -0.027 0.000 1.283 22 K HN 0.854 nan 8.250 nan 0.000 0.491 23 T N 2.223 116.778 114.554 0.001 0.000 2.919 23 T HA 0.425 4.775 4.350 -0.000 0.000 0.302 23 T C 0.065 174.768 174.700 0.004 0.000 1.031 23 T CA 0.044 62.148 62.100 0.007 0.000 1.127 23 T CB 0.522 69.395 68.868 0.009 0.000 0.952 23 T HN 0.468 nan 8.240 nan 0.000 0.540 24 V N 2.680 122.598 119.914 0.007 0.000 3.156 24 V HA 0.580 4.700 4.120 -0.000 0.000 0.310 24 V C 1.380 177.479 176.094 0.008 0.000 1.234 24 V CA -0.579 61.724 62.300 0.005 0.000 1.065 24 V CB 1.540 33.364 31.823 0.002 0.000 1.088 24 V HN 0.932 nan 8.190 nan 0.000 0.451 25 K N 0.560 120.964 120.400 0.007 0.000 2.144 25 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 25 K C 1.708 178.315 176.600 0.011 0.000 1.047 25 K CA 2.423 58.715 56.287 0.008 0.000 0.927 25 K CB -1.040 31.464 32.500 0.006 0.000 0.716 25 K HN 1.022 nan 8.250 nan 0.000 0.454 26 G N 0.540 109.348 108.800 0.013 0.000 2.394 26 G HA2 0.266 4.226 3.960 -0.000 0.000 0.215 26 G HA3 0.266 4.226 3.960 -0.000 0.000 0.215 26 G C 0.645 175.559 174.900 0.023 0.000 1.165 26 G CA 0.565 45.675 45.100 0.018 0.000 0.784 26 G HN 0.760 nan 8.290 nan 0.000 0.535 27 G N -1.164 107.650 108.800 0.024 0.000 2.368 27 G HA2 0.279 4.239 3.960 -0.000 0.000 0.269 27 G HA3 0.279 4.239 3.960 -0.000 0.000 0.269 27 G C -1.017 173.904 174.900 0.035 0.000 1.291 27 G CA -0.377 44.740 45.100 0.029 0.000 0.903 27 G HN 0.389 nan 8.290 nan 0.000 0.483 28 R N -0.124 120.403 120.500 0.046 0.000 2.543 28 R HA 0.555 4.895 4.340 -0.000 0.000 0.277 28 R C -0.548 175.806 176.300 0.089 0.000 1.074 28 R CA -0.246 55.887 56.100 0.055 0.000 1.076 28 R CB 0.167 30.502 30.300 0.057 0.000 0.993 28 R HN 0.367 nan 8.270 nan 0.000 0.459 29 I N 7.282 127.885 120.570 0.055 0.000 2.464 29 I HA 0.161 4.331 4.170 -0.000 0.000 0.277 29 I C 0.011 176.105 176.117 -0.038 0.000 1.040 29 I CA -0.904 60.403 61.300 0.011 0.000 1.153 29 I CB 0.557 38.515 38.000 -0.069 0.000 1.274 29 I HN 0.580 nan 8.210 nan 0.000 0.469 30 F N 4.557 124.484 119.950 -0.038 0.000 2.586 30 F HA 0.487 5.014 4.527 -0.000 0.000 0.335 30 F C 0.555 176.296 175.800 -0.098 0.000 1.210 30 F CA 0.213 58.155 58.000 -0.096 0.000 1.359 30 F CB 0.343 39.298 39.000 -0.074 0.000 1.142 30 F HN 0.394 nan 8.300 nan 0.000 0.606 31 S N 0.135 115.696 115.700 -0.231 0.000 2.683 31 S HA 0.737 5.207 4.470 -0.000 0.000 0.269 31 S C -2.027 172.317 174.600 -0.426 0.000 1.165 31 S CA -0.890 57.177 58.200 -0.222 0.000 0.840 31 S CB 0.706 63.813 63.200 -0.156 0.000 1.169 31 S HN 0.607 nan 8.310 nan 0.000 0.490 32 F N 1.061 121.015 119.950 0.006 0.000 2.604 32 F HA 0.475 5.002 4.527 -0.000 0.000 0.316 32 F C -0.074 175.702 175.800 -0.041 0.000 1.136 32 F CA -0.396 57.610 58.000 0.011 0.000 0.989 32 F CB 2.386 41.401 39.000 0.025 0.000 1.258 32 F HN 0.559 nan 8.300 nan 0.000 0.451 33 T N 0.412 115.026 114.554 0.100 0.000 2.824 33 T HA 0.916 5.266 4.350 -0.000 0.000 0.282 33 T C -0.860 173.785 174.700 -0.091 0.000 0.993 33 T CA -0.733 61.322 62.100 -0.075 0.000 0.967 33 T CB 1.754 70.613 68.868 -0.016 0.000 0.960 33 T HN 0.887 nan 8.240 nan 0.000 0.441 34 A N 3.273 125.949 122.820 -0.239 0.000 2.356 34 A HA 0.766 5.086 4.320 -0.000 0.000 0.310 34 A C -1.015 176.474 177.584 -0.158 0.000 1.075 34 A CA -0.890 51.072 52.037 -0.124 0.000 0.746 34 A CB 1.382 20.343 19.000 -0.065 0.000 1.221 34 A HN 0.941 nan 8.150 nan 0.000 0.443 35 L N 2.235 123.474 121.223 0.027 0.000 2.287 35 L HA 0.798 5.138 4.340 -0.000 0.000 0.287 35 L C 0.017 176.961 176.870 0.123 0.000 1.022 35 L CA 0.476 55.414 54.840 0.164 0.000 0.814 35 L CB 1.619 43.839 42.059 0.268 0.000 1.217 35 L HN 0.775 nan 8.230 nan 0.000 0.420 36 T N 4.388 119.024 114.554 0.137 0.000 2.900 36 T HA 0.754 5.104 4.350 -0.000 0.000 0.303 36 T C -1.224 173.557 174.700 0.135 0.000 1.142 36 T CA -0.171 61.989 62.100 0.100 0.000 1.007 36 T CB 1.246 70.141 68.868 0.045 0.000 1.156 36 T HN 0.655 nan 8.240 nan 0.000 0.490 37 V N 1.125 121.103 119.914 0.107 0.000 2.960 37 V HA 0.986 5.106 4.120 -0.000 0.000 0.315 37 V C -0.976 175.155 176.094 0.061 0.000 1.087 37 V CA -0.786 61.582 62.300 0.114 0.000 0.982 37 V CB 1.775 33.665 31.823 0.111 0.000 1.039 37 V HN 0.708 nan 8.190 nan 0.000 0.437 38 V N 1.922 121.867 119.914 0.052 0.000 2.577 38 V HA 0.898 5.018 4.120 -0.000 0.000 0.303 38 V C 0.553 176.662 176.094 0.025 0.000 1.042 38 V CA 0.439 62.756 62.300 0.028 0.000 0.872 38 V CB 1.404 33.235 31.823 0.013 0.000 0.998 38 V HN 1.405 nan 8.190 nan 0.000 0.423 39 G N 2.024 110.836 108.800 0.019 0.000 2.630 39 G HA2 0.605 4.565 3.960 -0.000 0.000 0.296 39 G HA3 0.605 4.565 3.960 -0.000 0.000 0.296 39 G C -0.066 174.841 174.900 0.011 0.000 1.285 39 G CA -0.060 45.048 45.100 0.013 0.000 0.958 39 G HN 0.646 nan 8.290 nan 0.000 0.479 40 D N -1.972 118.433 120.400 0.008 0.000 2.423 40 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 40 D C 1.531 177.841 176.300 0.015 0.000 1.068 40 D CA 0.949 54.955 54.000 0.010 0.000 0.860 40 D CB 0.244 41.048 40.800 0.006 0.000 0.992 40 D HN 1.470 nan 8.370 nan 0.000 0.504 41 G N 1.238 110.045 108.800 0.011 0.000 2.157 41 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 41 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 41 G C 0.633 175.540 174.900 0.013 0.000 0.979 41 G CA 0.504 45.618 45.100 0.023 0.000 0.650 41 G HN 0.556 nan 8.290 nan 0.000 0.529 42 N N -0.824 117.875 118.700 -0.002 0.000 2.474 42 N HA 0.326 5.066 4.740 -0.000 0.000 0.224 42 N C 1.460 176.958 175.510 -0.021 0.000 1.092 42 N CA 1.056 54.104 53.050 -0.004 0.000 0.844 42 N CB 0.512 39.003 38.487 0.006 0.000 1.381 42 N HN 0.835 nan 8.380 nan 0.000 0.458 43 G N 0.758 109.546 108.800 -0.020 0.000 4.782 43 G HA2 0.145 4.105 3.960 -0.000 0.000 0.221 43 G HA3 0.145 4.105 3.960 -0.000 0.000 0.221 43 G C -0.962 173.930 174.900 -0.013 0.000 0.706 43 G CA -0.514 44.573 45.100 -0.022 0.000 1.108 43 G HN 0.008 nan 8.290 nan 0.000 0.722 44 R N 0.148 120.643 120.500 -0.009 0.000 2.561 44 R HA 0.807 5.147 4.340 -0.000 0.000 0.297 44 R C 0.035 176.337 176.300 0.004 0.000 0.969 44 R CA -0.470 55.629 56.100 -0.001 0.000 0.879 44 R CB 2.372 32.673 30.300 0.002 0.000 1.178 44 R HN 0.277 nan 8.270 nan 0.000 0.445 45 V N -0.959 118.962 119.914 0.013 0.000 3.105 45 V HA 1.025 5.145 4.120 -0.000 0.000 0.311 45 V C -0.153 175.968 176.094 0.045 0.000 1.282 45 V CA -0.890 61.426 62.300 0.027 0.000 1.065 45 V CB 1.932 33.771 31.823 0.026 0.000 1.136 45 V HN 0.787 nan 8.190 nan 0.000 0.469 46 G N 0.804 109.654 108.800 0.083 0.000 2.151 46 G HA2 0.409 4.369 3.960 -0.000 0.000 0.183 46 G HA3 0.409 4.369 3.960 -0.000 0.000 0.183 46 G C -1.166 173.810 174.900 0.127 0.000 1.472 46 G CA -0.362 44.800 45.100 0.103 0.000 1.060 46 G HN 1.692 nan 8.290 nan 0.000 0.641 47 F N 1.539 121.488 119.950 -0.001 0.000 2.378 47 F HA 0.872 5.399 4.527 -0.000 0.000 0.319 47 F C 0.512 176.328 175.800 0.027 0.000 1.155 47 F CA -1.577 56.431 58.000 0.013 0.000 1.157 47 F CB 1.791 40.799 39.000 0.014 0.000 1.252 47 F HN 0.740 nan 8.300 nan 0.000 0.550 48 G N 1.821 110.527 108.800 -0.157 0.000 2.782 48 G HA2 0.363 4.323 3.960 -0.000 0.000 0.280 48 G HA3 0.363 4.323 3.960 -0.000 0.000 0.280 48 G C -2.412 172.474 174.900 -0.024 0.000 1.526 48 G CA -0.588 44.365 45.100 -0.246 0.000 1.083 48 G HN 0.868 nan 8.290 nan 0.000 0.552 49 Y N 2.448 122.672 120.300 -0.127 0.000 2.336 49 Y HA 0.606 5.156 4.550 -0.000 0.000 0.335 49 Y C 0.498 176.397 175.900 -0.001 0.000 1.046 49 Y CA 0.093 58.215 58.100 0.037 0.000 1.198 49 Y CB 1.598 40.139 38.460 0.136 0.000 1.182 49 Y HN 0.634 nan 8.280 nan 0.000 0.502 50 G N 5.688 114.216 108.800 -0.455 0.000 2.706 50 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 50 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 50 G C -2.065 172.620 174.900 -0.358 0.000 1.403 50 G CA -1.308 43.619 45.100 -0.288 0.000 0.954 50 G HN 0.665 nan 8.290 nan 0.000 0.500 51 K N -0.382 119.906 120.400 -0.186 0.000 2.482 51 K HA 0.927 5.247 4.320 -0.000 0.000 0.257 51 K C -0.731 175.852 176.600 -0.028 0.000 0.969 51 K CA -1.012 55.213 56.287 -0.103 0.000 0.842 51 K CB 2.751 35.215 32.500 -0.061 0.000 1.359 51 K HN 1.217 nan 8.250 nan 0.000 0.441 52 A N 0.775 123.607 122.820 0.020 0.000 2.586 52 A HA 0.376 4.696 4.320 -0.000 0.000 0.290 52 A C 0.160 177.789 177.584 0.074 0.000 1.086 52 A CA -0.838 51.213 52.037 0.023 0.000 0.665 52 A CB 1.475 20.477 19.000 0.003 0.000 1.279 52 A HN 0.864 nan 8.150 nan 0.000 0.423 53 R N -0.072 120.444 120.500 0.026 0.000 2.127 53 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 53 R C -0.322 176.085 176.300 0.178 0.000 1.134 53 R CA 1.515 57.629 56.100 0.023 0.000 0.975 53 R CB 0.067 30.345 30.300 -0.037 0.000 0.865 53 R HN 0.683 nan 8.270 nan 0.000 0.447 54 E N 0.194 120.444 120.200 0.084 0.000 2.214 54 E HA 0.080 4.429 4.350 -0.000 0.000 0.274 54 E C 1.293 177.800 176.600 -0.154 0.000 0.977 54 E CA -0.277 56.110 56.400 -0.021 0.000 0.827 54 E CB 2.096 31.775 29.700 -0.036 0.000 1.130 54 E HN -0.113 nan 8.360 nan 0.000 0.394 55 V N 3.090 122.714 119.914 -0.483 0.000 2.295 55 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 55 V C -0.713 175.254 176.094 -0.212 0.000 1.049 55 V CA 1.819 63.787 62.300 -0.554 0.000 1.024 55 V CB -1.510 29.889 31.823 -0.706 0.000 0.648 55 V HN 0.605 nan 8.190 nan 0.000 0.447 56 P HA -0.085 nan 4.420 nan 0.000 0.215 56 P C 1.780 179.040 177.300 -0.066 0.000 1.157 56 P CA 2.024 65.067 63.100 -0.095 0.000 0.856 56 P CB -0.042 31.609 31.700 -0.083 0.000 0.786 57 A N 1.177 123.962 122.820 -0.059 0.000 1.903 57 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 57 A C 2.573 180.134 177.584 -0.039 0.000 1.191 57 A CA 2.945 54.959 52.037 -0.040 0.000 0.638 57 A CB -1.708 17.276 19.000 -0.027 0.000 0.823 57 A HN 0.265 nan 8.150 nan 0.000 0.451 58 A N 0.086 122.884 122.820 -0.038 0.000 1.873 58 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 58 A C 2.141 179.684 177.584 -0.069 0.000 1.193 58 A CA 1.784 53.791 52.037 -0.050 0.000 0.629 58 A CB -0.794 18.188 19.000 -0.030 0.000 0.826 58 A HN 0.605 nan 8.150 nan 0.000 0.447 59 I N -1.127 119.408 120.570 -0.058 0.000 2.127 59 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 59 I C 2.731 178.821 176.117 -0.045 0.000 1.075 59 I CA 1.928 63.197 61.300 -0.051 0.000 1.334 59 I CB -0.782 37.194 38.000 -0.039 0.000 1.040 59 I HN 0.372 nan 8.210 nan 0.000 0.405 60 Q N 2.117 121.893 119.800 -0.040 0.000 2.062 60 Q HA -0.266 4.074 4.340 -0.000 0.000 0.209 60 Q C 2.117 178.095 176.000 -0.036 0.000 0.996 60 Q CA 2.670 58.452 55.803 -0.034 0.000 0.859 60 Q CB -0.298 28.421 28.738 -0.032 0.000 0.920 60 Q HN 0.653 nan 8.270 nan 0.000 0.415 61 K N -1.286 119.090 120.400 -0.040 0.000 2.103 61 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 61 K C 2.018 178.588 176.600 -0.051 0.000 1.052 61 K CA 1.205 57.467 56.287 -0.041 0.000 0.945 61 K CB -0.445 32.031 32.500 -0.039 0.000 0.722 61 K HN 0.165 nan 8.250 nan 0.000 0.443 62 A N 1.496 124.278 122.820 -0.064 0.000 2.070 62 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 62 A C 2.160 179.712 177.584 -0.055 0.000 1.159 62 A CA 1.219 53.212 52.037 -0.074 0.000 0.656 62 A CB -0.432 18.507 19.000 -0.103 0.000 0.800 62 A HN 0.276 nan 8.150 nan 0.000 0.453 63 M N -0.675 118.900 119.600 -0.042 0.000 2.193 63 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 63 M C 2.132 178.411 176.300 -0.036 0.000 1.071 63 M CA 1.804 57.085 55.300 -0.031 0.000 1.140 63 M CB -1.139 31.448 32.600 -0.022 0.000 1.369 63 M HN 0.755 nan 8.290 nan 0.000 0.423 64 E N 1.102 121.280 120.200 -0.037 0.000 2.085 64 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 64 E C 1.771 178.343 176.600 -0.047 0.000 0.994 64 E CA 1.556 57.935 56.400 -0.036 0.000 0.801 64 E CB -0.162 29.519 29.700 -0.032 0.000 0.743 64 E HN 0.231 nan 8.360 nan 0.000 0.453 65 K N 0.627 120.990 120.400 -0.061 0.000 2.057 65 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 65 K C 2.257 178.790 176.600 -0.111 0.000 1.049 65 K CA 1.258 57.493 56.287 -0.087 0.000 0.931 65 K CB -0.670 31.767 32.500 -0.104 0.000 0.714 65 K HN 0.315 nan 8.250 nan 0.000 0.440 66 A N 1.571 124.332 122.820 -0.098 0.000 2.125 66 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 66 A C 2.134 179.685 177.584 -0.054 0.000 1.156 66 A CA 1.216 53.201 52.037 -0.087 0.000 0.671 66 A CB -0.282 18.695 19.000 -0.038 0.000 0.794 66 A HN 0.264 nan 8.150 nan 0.000 0.459 67 R N -1.309 119.163 120.500 -0.046 0.000 2.087 67 R HA 0.085 4.425 4.340 -0.000 0.000 0.216 67 R C 2.198 178.477 176.300 -0.034 0.000 1.114 67 R CA 0.391 56.473 56.100 -0.031 0.000 1.002 67 R CB -0.224 30.061 30.300 -0.024 0.000 0.903 67 R HN 0.272 nan 8.270 nan 0.000 0.445 68 R N 0.950 121.424 120.500 -0.042 0.000 2.117 68 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 68 R C 0.320 176.593 176.300 -0.044 0.000 1.143 68 R CA 1.001 57.077 56.100 -0.040 0.000 0.968 68 R CB -0.911 29.362 30.300 -0.045 0.000 0.863 68 R HN 0.096 nan 8.270 nan 0.000 0.444 69 N N 0.469 119.131 118.700 -0.065 0.000 2.621 69 N HA 0.169 4.909 4.740 -0.000 0.000 0.237 69 N C -0.574 174.909 175.510 -0.045 0.000 0.997 69 N CA -0.045 52.965 53.050 -0.068 0.000 0.918 69 N CB 0.499 38.909 38.487 -0.127 0.000 1.122 69 N HN -0.105 nan 8.380 nan 0.000 0.510 70 M N 1.481 121.071 119.600 -0.017 0.000 2.758 70 M HA 0.615 5.095 4.480 -0.000 0.000 0.281 70 M C -0.493 175.814 176.300 0.013 0.000 1.082 70 M CA -0.865 54.435 55.300 0.001 0.000 0.866 70 M CB 1.040 33.639 32.600 -0.001 0.000 1.662 70 M HN 0.361 nan 8.290 nan 0.000 0.515 71 I N -0.090 120.489 120.570 0.015 0.000 2.836 71 I HA 0.265 4.435 4.170 -0.000 0.000 0.298 71 I C -1.972 174.151 176.117 0.010 0.000 1.600 71 I CA -0.478 60.832 61.300 0.017 0.000 0.972 71 I CB 2.436 40.453 38.000 0.028 0.000 1.385 71 I HN 0.677 nan 8.210 nan 0.000 0.520 72 N N 3.932 122.636 118.700 0.008 0.000 2.314 72 N HA 0.759 5.499 4.740 -0.000 0.000 0.304 72 N C -1.645 173.866 175.510 0.002 0.000 1.073 72 N CA -0.464 52.589 53.050 0.004 0.000 0.822 72 N CB 2.512 41.001 38.487 0.004 0.000 1.280 72 N HN 0.220 nan 8.380 nan 0.000 0.489 73 V N 0.306 120.218 119.914 -0.004 0.000 2.686 73 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 73 V C -0.234 175.855 176.094 -0.007 0.000 1.065 73 V CA -1.290 61.006 62.300 -0.006 0.000 0.894 73 V CB 1.783 33.596 31.823 -0.017 0.000 1.004 73 V HN 0.828 nan 8.190 nan 0.000 0.424 74 A N 6.087 128.908 122.820 0.002 0.000 2.897 74 A HA 0.426 4.746 4.320 -0.000 0.000 0.287 74 A C 0.128 177.713 177.584 0.000 0.000 1.748 74 A CA 0.049 52.089 52.037 0.005 0.000 1.397 74 A CB -0.811 18.198 19.000 0.016 0.000 1.049 74 A HN 0.783 nan 8.150 nan 0.000 0.592 75 L N 2.474 123.689 121.223 -0.014 0.000 2.334 75 L HA 0.123 4.463 4.340 -0.000 0.000 0.286 75 L C 0.617 177.477 176.870 -0.016 0.000 1.108 75 L CA -0.555 54.269 54.840 -0.027 0.000 0.875 75 L CB -0.276 41.752 42.059 -0.053 0.000 1.246 75 L HN 0.677 nan 8.230 nan 0.000 0.439 76 N N 5.034 123.732 118.700 -0.004 0.000 2.412 76 N HA -0.047 4.693 4.740 -0.000 0.000 0.279 76 N C 0.711 176.222 175.510 0.001 0.000 1.287 76 N CA 0.676 53.729 53.050 0.004 0.000 0.948 76 N CB 0.118 38.614 38.487 0.014 0.000 1.255 76 N HN 0.771 nan 8.380 nan 0.000 0.485 77 N N 2.237 120.940 118.700 0.005 0.000 1.663 77 N HA -0.249 4.491 4.740 -0.000 0.000 0.175 77 N C 0.463 175.980 175.510 0.012 0.000 0.777 77 N CA 1.746 54.806 53.050 0.017 0.000 1.195 77 N CB -1.512 36.989 38.487 0.023 0.000 1.427 77 N HN 0.557 nan 8.380 nan 0.000 0.439 78 G N 0.097 108.912 108.800 0.025 0.000 3.192 78 G HA2 0.299 4.259 3.960 -0.000 0.000 0.239 78 G HA3 0.299 4.259 3.960 -0.000 0.000 0.239 78 G C 0.486 175.348 174.900 -0.063 0.000 1.084 78 G CA 1.213 46.315 45.100 0.003 0.000 0.784 78 G HN 0.739 nan 8.290 nan 0.000 0.540 79 T N -0.189 114.345 114.554 -0.033 0.000 2.797 79 T HA 0.662 5.012 4.350 -0.000 0.000 0.267 79 T C -0.120 174.549 174.700 -0.052 0.000 0.986 79 T CA -0.598 61.476 62.100 -0.042 0.000 0.999 79 T CB 0.570 69.427 68.868 -0.017 0.000 1.508 79 T HN -0.048 nan 8.240 nan 0.000 0.595 80 L N 1.486 122.677 121.223 -0.054 0.000 2.431 80 L HA 0.481 4.821 4.340 -0.000 0.000 0.260 80 L C 1.507 178.373 176.870 -0.007 0.000 1.098 80 L CA -0.642 54.163 54.840 -0.058 0.000 0.800 80 L CB 0.520 42.511 42.059 -0.113 0.000 1.210 80 L HN 0.606 nan 8.230 nan 0.000 0.465 81 Q N 0.142 119.964 119.800 0.037 0.000 2.172 81 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 81 Q C -0.294 175.841 176.000 0.225 0.000 0.964 81 Q CA 1.227 57.107 55.803 0.128 0.000 0.855 81 Q CB 0.240 29.093 28.738 0.192 0.000 0.918 81 Q HN 0.696 nan 8.270 nan 0.000 0.444 82 H N -4.643 114.404 119.070 -0.038 0.000 2.921 82 H HA 0.271 4.827 4.556 -0.000 0.000 0.287 82 H C -3.124 172.163 175.328 -0.069 0.000 1.434 82 H CA -1.702 54.324 56.048 -0.037 0.000 1.178 82 H CB -0.033 29.719 29.762 -0.016 0.000 1.836 82 H HN -0.189 nan 8.280 nan 0.000 0.495 83 P HA 0.174 nan 4.420 nan 0.000 0.267 83 P C 0.205 177.272 177.300 -0.388 0.000 1.205 83 P CA 0.097 63.006 63.100 -0.318 0.000 0.765 83 P CB 1.411 33.027 31.700 -0.140 0.000 0.828 84 V N 0.618 120.284 119.914 -0.413 0.000 3.184 84 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 84 V C -0.285 175.739 176.094 -0.116 0.000 1.243 84 V CA -1.043 61.106 62.300 -0.253 0.000 1.058 84 V CB 1.780 33.449 31.823 -0.256 0.000 1.183 84 V HN 0.426 nan 8.190 nan 0.000 0.471 85 K N 0.152 120.549 120.400 -0.005 0.000 2.897 85 K HA 0.524 4.844 4.320 -0.000 0.000 0.243 85 K C -0.132 176.508 176.600 0.067 0.000 1.189 85 K CA 0.131 56.479 56.287 0.101 0.000 1.032 85 K CB 0.664 33.289 32.500 0.209 0.000 1.302 85 K HN 1.296 nan 8.250 nan 0.000 0.568 86 G N 0.894 109.715 108.800 0.035 0.000 2.572 86 G HA2 0.547 4.507 3.960 -0.000 0.000 0.261 86 G HA3 0.547 4.507 3.960 -0.000 0.000 0.261 86 G C -1.019 173.916 174.900 0.058 0.000 1.197 86 G CA -0.334 44.785 45.100 0.033 0.000 0.870 86 G HN 0.321 nan 8.290 nan 0.000 0.548 87 V N 0.278 120.230 119.914 0.063 0.000 3.167 87 V HA 0.705 4.825 4.120 -0.000 0.000 0.293 87 V C -1.849 174.318 176.094 0.121 0.000 1.379 87 V CA -0.825 61.521 62.300 0.077 0.000 1.019 87 V CB 2.312 34.170 31.823 0.059 0.000 1.115 87 V HN 1.193 nan 8.190 nan 0.000 0.442 88 H N 3.255 122.317 119.070 -0.013 0.000 3.156 88 H HA 0.398 4.954 4.556 -0.000 0.000 0.319 88 H C -0.133 175.179 175.328 -0.026 0.000 1.067 88 H CA 0.811 56.844 56.048 -0.024 0.000 1.417 88 H CB 1.933 31.668 29.762 -0.046 0.000 2.050 88 H HN 1.098 nan 8.280 nan 0.000 0.473 89 T N 2.587 116.988 114.554 -0.256 0.000 14.167 89 T HA -0.243 4.107 4.350 -0.000 0.000 0.419 89 T C 1.212 175.891 174.700 -0.035 0.000 1.441 89 T CA 1.574 63.605 62.100 -0.115 0.000 2.332 89 T CB -1.422 67.459 68.868 0.021 0.000 2.758 89 T HN 0.833 nan 8.240 nan 0.000 0.248 90 G N 0.757 109.558 108.800 0.001 0.000 3.314 90 G HA2 0.427 4.387 3.960 -0.000 0.000 0.238 90 G HA3 0.427 4.387 3.960 -0.000 0.000 0.238 90 G C 0.084 175.003 174.900 0.032 0.000 1.184 90 G CA 0.915 46.022 45.100 0.011 0.000 0.806 90 G HN 0.786 nan 8.290 nan 0.000 0.536 91 S N 0.518 116.244 115.700 0.044 0.000 2.474 91 S HA 0.581 5.051 4.470 -0.000 0.000 0.321 91 S C -0.090 174.552 174.600 0.070 0.000 1.080 91 S CA -0.838 57.393 58.200 0.053 0.000 1.106 91 S CB 0.411 63.633 63.200 0.038 0.000 0.984 91 S HN 0.381 nan 8.310 nan 0.000 0.464 92 R N 3.316 123.876 120.500 0.099 0.000 2.480 92 R HA 0.659 4.999 4.340 -0.000 0.000 0.306 92 R C -1.243 175.158 176.300 0.168 0.000 0.958 92 R CA -0.817 55.364 56.100 0.134 0.000 0.861 92 R CB 1.689 32.081 30.300 0.154 0.000 1.171 92 R HN 0.370 nan 8.270 nan 0.000 0.445 93 V N 2.840 122.834 119.914 0.133 0.000 2.864 93 V HA 0.520 4.640 4.120 -0.000 0.000 0.314 93 V C -0.964 175.244 176.094 0.190 0.000 1.073 93 V CA -0.954 61.408 62.300 0.104 0.000 0.956 93 V CB 2.159 33.990 31.823 0.015 0.000 1.023 93 V HN 0.704 nan 8.190 nan 0.000 0.435 94 F N 3.740 123.692 119.950 0.002 0.000 2.610 94 F HA 0.756 5.283 4.527 -0.000 0.000 0.355 94 F C -0.459 175.326 175.800 -0.025 0.000 1.140 94 F CA -0.568 57.446 58.000 0.024 0.000 1.037 94 F CB 1.364 40.431 39.000 0.111 0.000 1.287 94 F HN 0.454 nan 8.300 nan 0.000 0.457 95 M N 4.438 123.698 119.600 -0.567 0.000 2.283 95 M HA 0.451 4.931 4.480 -0.000 0.000 0.314 95 M C -0.855 174.946 176.300 -0.833 0.000 1.153 95 M CA 0.176 55.150 55.300 -0.544 0.000 1.084 95 M CB 1.316 33.725 32.600 -0.319 0.000 1.468 95 M HN 0.704 nan 8.290 nan 0.000 0.474 96 Q N 2.337 121.838 119.800 -0.498 0.000 2.443 96 Q HA 0.359 4.699 4.340 -0.000 0.000 0.258 96 Q C -2.813 173.082 176.000 -0.174 0.000 0.967 96 Q CA -1.526 54.057 55.803 -0.366 0.000 0.951 96 Q CB 2.080 30.610 28.738 -0.347 0.000 1.459 96 Q HN 0.314 nan 8.270 nan 0.000 0.415 97 P HA 0.170 nan 4.420 nan 0.000 0.271 97 P C -1.094 176.191 177.300 -0.026 0.000 1.220 97 P CA 0.258 63.324 63.100 -0.057 0.000 0.768 97 P CB 1.227 32.910 31.700 -0.028 0.000 0.848 98 A N 3.230 126.039 122.820 -0.017 0.000 2.263 98 A HA 0.556 4.875 4.320 -0.000 0.000 0.318 98 A C 0.475 178.065 177.584 0.010 0.000 1.111 98 A CA -0.576 51.462 52.037 0.001 0.000 0.901 98 A CB 0.494 19.495 19.000 0.001 0.000 1.280 98 A HN 0.513 nan 8.150 nan 0.000 0.503 99 S N -1.443 114.266 115.700 0.015 0.000 2.600 99 S HA 0.109 4.579 4.470 -0.000 0.000 0.265 99 S C 0.702 175.315 174.600 0.020 0.000 1.325 99 S CA -0.100 58.110 58.200 0.017 0.000 1.002 99 S CB 0.266 63.476 63.200 0.016 0.000 0.921 99 S HN 0.590 nan 8.310 nan 0.000 0.554 100 E N 1.246 121.459 120.200 0.021 0.000 2.526 100 E HA 0.027 4.377 4.350 -0.000 0.000 0.198 100 E C 1.155 177.766 176.600 0.019 0.000 1.091 100 E CA 0.354 56.769 56.400 0.025 0.000 0.880 100 E CB -0.188 29.526 29.700 0.022 0.000 0.873 100 E HN 0.782 nan 8.360 nan 0.000 0.527 101 G N -0.185 108.624 108.800 0.016 0.000 2.815 101 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.215 101 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.215 101 G C 1.276 176.183 174.900 0.012 0.000 1.054 101 G CA -0.030 45.077 45.100 0.011 0.000 0.832 101 G HN 0.100 nan 8.290 nan 0.000 0.557 102 T N 0.733 115.296 114.554 0.015 0.000 2.536 102 T HA 0.417 4.767 4.350 -0.000 0.000 0.236 102 T C 1.218 175.927 174.700 0.016 0.000 1.227 102 T CA 1.411 63.520 62.100 0.014 0.000 1.505 102 T CB -0.583 68.293 68.868 0.015 0.000 0.969 102 T HN 1.242 nan 8.240 nan 0.000 0.390 103 G N -0.368 108.444 108.800 0.021 0.000 2.361 103 G HA2 0.201 4.161 3.960 -0.000 0.000 0.331 103 G HA3 0.201 4.161 3.960 -0.000 0.000 0.331 103 G C -1.296 173.617 174.900 0.022 0.000 1.324 103 G CA -0.826 44.290 45.100 0.026 0.000 0.984 103 G HN 0.611 nan 8.290 nan 0.000 0.586 104 I N 0.340 120.926 120.570 0.026 0.000 2.618 104 I HA 0.486 4.656 4.170 -0.000 0.000 0.284 104 I C 0.041 176.160 176.117 0.003 0.000 1.146 104 I CA -0.124 61.184 61.300 0.014 0.000 1.425 104 I CB 0.177 38.189 38.000 0.021 0.000 1.383 104 I HN 0.359 nan 8.210 nan 0.000 0.562 105 I N 8.001 128.566 120.570 -0.008 0.000 2.603 105 I HA 0.474 4.644 4.170 -0.000 0.000 0.276 105 I C -0.554 175.550 176.117 -0.022 0.000 1.133 105 I CA -0.068 61.226 61.300 -0.010 0.000 1.070 105 I CB 1.094 39.091 38.000 -0.005 0.000 1.215 105 I HN 0.623 nan 8.210 nan 0.000 0.487 106 A N 3.490 126.296 122.820 -0.023 0.000 2.588 106 A HA 0.906 5.226 4.320 -0.000 0.000 0.290 106 A C -0.077 177.489 177.584 -0.029 0.000 1.136 106 A CA -0.235 51.781 52.037 -0.034 0.000 0.681 106 A CB 0.945 19.920 19.000 -0.040 0.000 1.282 106 A HN 0.563 nan 8.150 nan 0.000 0.421 107 G N -0.359 108.419 108.800 -0.036 0.000 2.580 107 G HA2 0.448 4.408 3.960 -0.000 0.000 0.225 107 G HA3 0.448 4.408 3.960 -0.000 0.000 0.225 107 G C 1.073 175.962 174.900 -0.020 0.000 1.521 107 G CA 0.499 45.582 45.100 -0.028 0.000 1.068 107 G HN 1.498 nan 8.290 nan 0.000 0.564 108 G N -0.054 108.737 108.800 -0.015 0.000 2.800 108 G HA2 0.152 4.112 3.960 -0.000 0.000 0.190 108 G HA3 0.152 4.112 3.960 -0.000 0.000 0.190 108 G C 1.991 176.885 174.900 -0.010 0.000 1.468 108 G CA 2.048 47.143 45.100 -0.007 0.000 0.840 108 G HN 1.150 nan 8.290 nan 0.000 0.588 109 A N -0.817 121.996 122.820 -0.011 0.000 2.139 109 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 109 A C 2.383 179.948 177.584 -0.032 0.000 1.159 109 A CA 1.961 53.987 52.037 -0.018 0.000 0.662 109 A CB -0.396 18.586 19.000 -0.030 0.000 0.796 109 A HN 0.388 nan 8.150 nan 0.000 0.463 110 M N -0.204 119.375 119.600 -0.035 0.000 2.067 110 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 110 M C 2.428 178.706 176.300 -0.036 0.000 1.069 110 M CA 2.334 57.608 55.300 -0.043 0.000 1.117 110 M CB -0.762 31.810 32.600 -0.047 0.000 1.334 110 M HN 0.758 nan 8.290 nan 0.000 0.407 111 R N -0.304 120.181 120.500 -0.025 0.000 2.127 111 R HA 0.160 4.500 4.340 -0.000 0.000 0.217 111 R C 2.060 178.355 176.300 -0.008 0.000 1.074 111 R CA 1.107 57.197 56.100 -0.017 0.000 0.991 111 R CB -0.891 29.404 30.300 -0.010 0.000 0.895 111 R HN 0.197 nan 8.270 nan 0.000 0.450 112 A N 1.905 124.723 122.820 -0.003 0.000 2.042 112 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 112 A C 2.336 179.925 177.584 0.008 0.000 1.167 112 A CA 2.092 54.134 52.037 0.007 0.000 0.649 112 A CB -0.608 18.400 19.000 0.013 0.000 0.809 112 A HN 0.384 nan 8.150 nan 0.000 0.457 113 V N -3.119 116.793 119.914 -0.003 0.000 2.575 113 V HA 0.027 4.146 4.120 -0.000 0.000 0.242 113 V C 2.172 178.256 176.094 -0.016 0.000 1.045 113 V CA 1.191 63.489 62.300 -0.004 0.000 1.065 113 V CB -0.865 30.949 31.823 -0.015 0.000 0.717 113 V HN 0.381 nan 8.190 nan 0.000 0.467 114 L N 0.925 122.132 121.223 -0.028 0.000 2.079 114 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 114 L C 2.902 179.751 176.870 -0.034 0.000 1.081 114 L CA 2.443 57.258 54.840 -0.042 0.000 0.752 114 L CB -0.724 41.309 42.059 -0.044 0.000 0.896 114 L HN 0.594 nan 8.230 nan 0.000 0.433 115 E N 0.800 120.998 120.200 -0.005 0.000 2.031 115 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 115 E C 2.161 178.773 176.600 0.020 0.000 0.994 115 E CA 2.267 58.680 56.400 0.023 0.000 0.800 115 E CB -0.012 29.705 29.700 0.028 0.000 0.752 115 E HN 0.385 nan 8.360 nan 0.000 0.447 116 V N -1.203 118.718 119.914 0.011 0.000 2.719 116 V HA 0.094 4.214 4.120 -0.000 0.000 0.252 116 V C 2.377 178.467 176.094 -0.005 0.000 1.065 116 V CA 1.397 63.704 62.300 0.012 0.000 1.086 116 V CB -0.654 31.179 31.823 0.017 0.000 0.700 116 V HN 0.335 nan 8.190 nan 0.000 0.467 117 A N 0.608 123.414 122.820 -0.024 0.000 2.019 117 A HA 0.296 4.616 4.320 -0.000 0.000 0.219 117 A C 2.266 179.805 177.584 -0.075 0.000 1.164 117 A CA 1.914 53.926 52.037 -0.041 0.000 0.644 117 A CB -0.906 18.065 19.000 -0.049 0.000 0.805 117 A HN 1.754 nan 8.150 nan 0.000 0.449 118 G N -2.672 106.058 108.800 -0.116 0.000 2.192 118 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.193 118 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.193 118 G C 0.135 174.703 174.900 -0.553 0.000 0.999 118 G CA -0.092 44.872 45.100 -0.227 0.000 0.659 118 G HN 0.959 nan 8.290 nan 0.000 0.503 119 V N 1.571 121.270 119.914 -0.359 0.000 2.637 119 V HA 0.483 4.603 4.120 -0.000 0.000 0.296 119 V C 1.266 177.150 176.094 -0.350 0.000 1.046 119 V CA 0.151 62.249 62.300 -0.337 0.000 1.066 119 V CB 1.137 32.867 31.823 -0.154 0.000 0.968 119 V HN 0.333 nan 8.190 nan 0.000 0.483 120 H N 1.601 120.662 119.070 -0.015 0.000 3.091 120 H HA 0.295 4.851 4.556 -0.000 0.000 0.249 120 H C -0.008 175.311 175.328 -0.014 0.000 0.985 120 H CA -0.029 56.012 56.048 -0.012 0.000 1.177 120 H CB 0.735 30.492 29.762 -0.008 0.000 1.456 120 H HN 0.548 nan 8.280 nan 0.000 0.467 121 N N 1.719 120.466 118.700 0.078 0.000 2.540 121 N HA 0.365 5.105 4.740 -0.000 0.000 0.275 121 N C -0.621 174.888 175.510 -0.002 0.000 1.053 121 N CA -0.011 53.063 53.050 0.039 0.000 0.876 121 N CB 3.000 41.513 38.487 0.043 0.000 1.284 121 N HN -0.016 nan 8.380 nan 0.000 0.518 122 V N -0.944 118.962 119.914 -0.013 0.000 3.226 122 V HA 0.718 4.838 4.120 -0.000 0.000 0.304 122 V C -1.307 174.768 176.094 -0.031 0.000 1.336 122 V CA -1.144 61.132 62.300 -0.040 0.000 1.066 122 V CB 2.137 33.920 31.823 -0.067 0.000 1.087 122 V HN 0.252 nan 8.190 nan 0.000 0.451 123 L N -0.893 120.302 121.223 -0.047 0.000 2.400 123 L HA 0.967 5.307 4.340 -0.000 0.000 0.261 123 L C -0.109 176.747 176.870 -0.024 0.000 1.554 123 L CA -0.189 54.639 54.840 -0.020 0.000 0.774 123 L CB 0.103 42.168 42.059 0.011 0.000 0.964 123 L HN 1.122 nan 8.230 nan 0.000 0.524 124 A N 0.693 123.478 122.820 -0.059 0.000 2.252 124 A HA 0.935 5.255 4.320 -0.000 0.000 0.305 124 A C -0.119 177.455 177.584 -0.018 0.000 1.097 124 A CA -0.397 51.601 52.037 -0.065 0.000 0.849 124 A CB 1.408 20.331 19.000 -0.129 0.000 1.142 124 A HN 0.435 nan 8.150 nan 0.000 0.499 125 K N -0.365 120.034 120.400 -0.002 0.000 2.375 125 K HA 0.704 5.024 4.320 -0.000 0.000 0.249 125 K C -0.919 175.485 176.600 -0.327 0.000 0.942 125 K CA 0.017 56.190 56.287 -0.190 0.000 0.806 125 K CB 1.863 34.182 32.500 -0.303 0.000 1.227 125 K HN 0.957 nan 8.250 nan 0.000 0.430 126 A N 3.608 126.211 122.820 -0.362 0.000 2.271 126 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 126 A C -1.369 176.019 177.584 -0.326 0.000 1.245 126 A CA -0.391 51.492 52.037 -0.257 0.000 0.857 126 A CB 0.026 18.954 19.000 -0.121 0.000 1.175 126 A HN 0.576 nan 8.150 nan 0.000 0.512 127 Y N 1.156 121.474 120.300 0.030 0.000 2.650 127 Y HA 0.682 5.232 4.550 -0.000 0.000 0.331 127 Y C 1.243 177.150 175.900 0.010 0.000 1.082 127 Y CA -0.034 58.076 58.100 0.017 0.000 1.171 127 Y CB 1.137 39.606 38.460 0.015 0.000 1.326 127 Y HN 1.398 nan 8.280 nan 0.000 0.513 128 G N 0.513 109.437 108.800 0.207 0.000 2.552 128 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.265 128 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.265 128 G C -0.252 174.691 174.900 0.071 0.000 1.234 128 G CA -0.247 44.913 45.100 0.101 0.000 0.944 128 G HN 1.248 nan 8.290 nan 0.000 0.568 129 S N -0.551 115.177 115.700 0.046 0.000 2.565 129 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 129 S C 1.059 175.674 174.600 0.026 0.000 1.326 129 S CA 0.906 59.125 58.200 0.031 0.000 1.045 129 S CB 1.438 64.650 63.200 0.021 0.000 0.918 129 S HN 2.044 nan 8.310 nan 0.000 0.505 130 T N -0.494 114.070 114.554 0.017 0.000 3.264 130 T HA 0.220 4.570 4.350 -0.000 0.000 0.257 130 T C 0.168 174.869 174.700 0.002 0.000 0.976 130 T CA -0.645 61.458 62.100 0.005 0.000 0.908 130 T CB -1.110 67.758 68.868 0.001 0.000 1.082 130 T HN 0.715 nan 8.240 nan 0.000 0.567 131 N N 3.392 122.094 118.700 0.004 0.000 2.412 131 N HA 0.091 4.831 4.740 -0.000 0.000 0.258 131 N C -0.741 174.764 175.510 -0.009 0.000 1.236 131 N CA -1.380 51.672 53.050 0.003 0.000 0.882 131 N CB 1.008 39.497 38.487 0.003 0.000 1.066 131 N HN 0.021 nan 8.380 nan 0.000 0.465 132 P HA -0.209 nan 4.420 nan 0.000 0.213 132 P C 1.300 178.579 177.300 -0.035 0.000 1.170 132 P CA 1.587 64.684 63.100 -0.003 0.000 0.898 132 P CB 0.005 31.727 31.700 0.035 0.000 0.787 133 I N -0.317 120.245 120.570 -0.014 0.000 2.367 133 I HA -0.266 3.904 4.170 -0.000 0.000 0.256 133 I C 2.186 178.195 176.117 -0.180 0.000 1.132 133 I CA 1.532 62.788 61.300 -0.074 0.000 1.397 133 I CB -0.703 37.232 38.000 -0.108 0.000 1.074 133 I HN 0.047 nan 8.210 nan 0.000 0.435 134 N N -0.404 118.223 118.700 -0.121 0.000 2.482 134 N HA 0.042 4.782 4.740 -0.000 0.000 0.179 134 N C 1.937 177.370 175.510 -0.130 0.000 1.039 134 N CA 0.565 53.546 53.050 -0.115 0.000 0.884 134 N CB 0.172 38.665 38.487 0.010 0.000 1.113 134 N HN 0.099 nan 8.380 nan 0.000 0.440 135 V N 1.696 121.554 119.914 -0.094 0.000 2.231 135 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 135 V C 2.488 178.502 176.094 -0.135 0.000 1.054 135 V CA 1.725 63.976 62.300 -0.082 0.000 1.015 135 V CB -0.670 31.119 31.823 -0.056 0.000 0.638 135 V HN 0.105 nan 8.190 nan 0.000 0.444 136 V N 0.098 119.901 119.914 -0.184 0.000 2.252 136 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 136 V C 2.596 178.487 176.094 -0.338 0.000 1.056 136 V CA 2.925 65.083 62.300 -0.237 0.000 1.022 136 V CB -0.585 31.076 31.823 -0.271 0.000 0.641 136 V HN 0.561 nan 8.190 nan 0.000 0.445 137 R N -0.476 119.702 120.500 -0.536 0.000 2.105 137 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 137 R C 2.293 178.429 176.300 -0.273 0.000 1.135 137 R CA 1.706 57.469 56.100 -0.561 0.000 0.967 137 R CB -0.586 29.241 30.300 -0.788 0.000 0.861 137 R HN 0.664 nan 8.270 nan 0.000 0.442 138 A N -0.223 122.492 122.820 -0.174 0.000 1.898 138 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 138 A C 2.108 179.659 177.584 -0.056 0.000 1.181 138 A CA 1.920 53.929 52.037 -0.048 0.000 0.620 138 A CB -0.735 18.262 19.000 -0.004 0.000 0.819 138 A HN 0.439 nan 8.150 nan 0.000 0.442 139 T N 0.533 115.036 114.554 -0.086 0.000 2.674 139 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 139 T C 1.839 176.497 174.700 -0.070 0.000 1.039 139 T CA 1.488 63.542 62.100 -0.075 0.000 1.150 139 T CB -0.483 68.336 68.868 -0.081 0.000 0.864 139 T HN 0.391 nan 8.240 nan 0.000 0.427 140 I N 1.752 122.273 120.570 -0.082 0.000 2.068 140 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 140 I C 2.744 178.842 176.117 -0.031 0.000 1.046 140 I CA 1.878 63.150 61.300 -0.047 0.000 1.306 140 I CB -0.507 37.473 38.000 -0.034 0.000 1.023 140 I HN 0.360 nan 8.210 nan 0.000 0.399 141 D N 0.951 121.333 120.400 -0.031 0.000 2.172 141 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 141 D C 2.031 178.325 176.300 -0.009 0.000 0.999 141 D CA 1.801 55.799 54.000 -0.003 0.000 0.856 141 D CB -0.125 40.685 40.800 0.017 0.000 0.934 141 D HN 0.441 nan 8.370 nan 0.000 0.453 142 G N 1.241 110.025 108.800 -0.027 0.000 2.480 142 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 142 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 142 G C 2.047 176.910 174.900 -0.062 0.000 1.200 142 G CA 0.932 46.004 45.100 -0.046 0.000 0.782 142 G HN 0.349 nan 8.290 nan 0.000 0.554 143 L N 0.301 121.487 121.223 -0.062 0.000 2.012 143 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 143 L C 2.722 179.573 176.870 -0.032 0.000 1.073 143 L CA 1.655 56.459 54.840 -0.059 0.000 0.748 143 L CB -0.495 41.534 42.059 -0.049 0.000 0.891 143 L HN 0.327 nan 8.230 nan 0.000 0.431 144 E N 0.229 120.420 120.200 -0.015 0.000 2.401 144 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 144 E C 1.558 178.164 176.600 0.010 0.000 1.023 144 E CA 0.772 57.174 56.400 0.003 0.000 0.859 144 E CB 0.095 29.803 29.700 0.013 0.000 0.780 144 E HN 0.410 nan 8.360 nan 0.000 0.523 145 N N -0.040 118.661 118.700 0.002 0.000 2.402 145 N HA 0.025 4.765 4.740 -0.000 0.000 0.174 145 N C 0.571 176.105 175.510 0.041 0.000 1.027 145 N CA 0.312 53.373 53.050 0.017 0.000 0.891 145 N CB 0.069 38.561 38.487 0.008 0.000 1.016 145 N HN 0.212 nan 8.380 nan 0.000 0.439 146 M N 0.753 120.363 119.600 0.016 0.000 2.238 146 M HA 0.257 4.737 4.480 -0.000 0.000 0.347 146 M C -1.107 175.288 176.300 0.157 0.000 1.173 146 M CA -0.367 55.002 55.300 0.114 0.000 1.147 146 M CB 0.576 33.141 32.600 -0.060 0.000 1.547 146 M HN 0.001 nan 8.290 nan 0.000 0.455 147 N N 1.391 120.230 118.700 0.233 0.000 2.284 147 N HA 0.472 5.212 4.740 -0.000 0.000 0.300 147 N C -0.907 174.636 175.510 0.055 0.000 1.047 147 N CA -0.842 52.264 53.050 0.093 0.000 0.821 147 N CB 1.593 40.108 38.487 0.046 0.000 1.337 147 N HN 0.846 nan 8.380 nan 0.000 0.482 148 S N 0.949 116.669 115.700 0.033 0.000 2.580 148 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 148 S C -1.310 173.280 174.600 -0.016 0.000 1.354 148 S CA -0.708 57.501 58.200 0.015 0.000 1.008 148 S CB 0.714 63.922 63.200 0.013 0.000 0.898 148 S HN 0.601 nan 8.310 nan 0.000 0.555 149 P HA -0.193 nan 4.420 nan 0.000 0.215 149 P C 1.402 178.689 177.300 -0.022 0.000 1.157 149 P CA 1.553 64.633 63.100 -0.033 0.000 0.863 149 P CB -0.200 31.485 31.700 -0.024 0.000 0.787 150 E N -0.919 119.274 120.200 -0.012 0.000 2.265 150 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 150 E C 1.873 178.469 176.600 -0.007 0.000 0.996 150 E CA 0.928 57.324 56.400 -0.008 0.000 0.832 150 E CB -0.773 28.925 29.700 -0.003 0.000 0.756 150 E HN 0.142 nan 8.360 nan 0.000 0.491 151 M N 1.059 120.654 119.600 -0.008 0.000 2.349 151 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 151 M C 2.174 178.468 176.300 -0.010 0.000 1.076 151 M CA 0.617 55.914 55.300 -0.005 0.000 1.126 151 M CB -0.147 32.454 32.600 0.001 0.000 1.392 151 M HN 0.028 nan 8.290 nan 0.000 0.440 152 V N -0.303 119.599 119.914 -0.021 0.000 2.407 152 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 152 V C 2.458 178.540 176.094 -0.018 0.000 1.041 152 V CA 1.415 63.699 62.300 -0.026 0.000 1.040 152 V CB -1.403 30.392 31.823 -0.046 0.000 0.671 152 V HN 0.451 nan 8.190 nan 0.000 0.455 153 A N -0.034 122.776 122.820 -0.017 0.000 2.178 153 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 153 A C 2.248 179.827 177.584 -0.008 0.000 1.157 153 A CA 1.817 53.846 52.037 -0.012 0.000 0.689 153 A CB -0.434 18.560 19.000 -0.011 0.000 0.787 153 A HN 0.557 nan 8.150 nan 0.000 0.465 154 A N -0.231 122.585 122.820 -0.007 0.000 1.943 154 A HA 0.077 4.397 4.320 -0.000 0.000 0.213 154 A C 1.995 179.577 177.584 -0.003 0.000 1.181 154 A CA 1.141 53.175 52.037 -0.004 0.000 0.653 154 A CB -0.211 18.788 19.000 -0.002 0.000 0.833 154 A HN 0.457 nan 8.150 nan 0.000 0.451 155 K N 0.007 120.405 120.400 -0.005 0.000 2.103 155 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 155 K C 0.687 177.285 176.600 -0.004 0.000 1.048 155 K CA 1.324 57.609 56.287 -0.003 0.000 0.930 155 K CB -0.102 32.395 32.500 -0.005 0.000 0.716 155 K HN 0.665 nan 8.250 nan 0.000 0.444 156 R N -1.582 118.914 120.500 -0.005 0.000 2.912 156 R HA 0.594 4.934 4.340 -0.000 0.000 0.262 156 R C 0.418 176.715 176.300 -0.005 0.000 1.057 156 R CA -0.532 55.565 56.100 -0.005 0.000 0.981 156 R CB 1.515 31.812 30.300 -0.006 0.000 1.201 156 R HN 0.074 nan 8.270 nan 0.000 0.484 157 G N 0.196 108.994 108.800 -0.004 0.000 4.257 157 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.270 157 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.270 157 G C -0.703 174.196 174.900 -0.002 0.000 1.717 157 G CA 0.266 45.364 45.100 -0.003 0.000 1.170 157 G HN 0.774 nan 8.290 nan 0.000 0.642 158 K N 0.000 120.399 120.400 -0.002 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543