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 2z4m_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 0.000 176.604 176.600 0.007 0.000 1.382 9 E CA 0.000 56.405 56.400 0.008 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N 1.799 123.026 121.223 0.007 0.000 2.491 10 L HA 0.505 4.845 4.340 0.000 0.000 0.267 10 L C -1.324 175.551 176.870 0.009 0.000 0.971 10 L CA -0.501 54.343 54.840 0.006 0.000 0.857 10 L CB 2.065 44.126 42.059 0.002 0.000 1.226 10 L HN 0.144 nan 8.230 nan 0.000 0.408 11 Q N 3.198 123.005 119.800 0.012 0.000 2.368 11 Q HA 0.342 4.682 4.340 0.000 0.000 0.256 11 Q C -0.972 175.037 176.000 0.014 0.000 0.980 11 Q CA -0.403 55.409 55.803 0.015 0.000 0.887 11 Q CB 2.005 30.756 28.738 0.021 0.000 1.221 11 Q HN 0.473 nan 8.270 nan 0.000 0.458 12 E N 2.512 122.720 120.200 0.013 0.000 2.113 12 E HA 0.311 4.661 4.350 0.000 0.000 0.273 12 E C -0.963 175.647 176.600 0.017 0.000 0.924 12 E CA -0.605 55.803 56.400 0.014 0.000 0.764 12 E CB 1.218 30.924 29.700 0.009 0.000 1.104 12 E HN 0.053 nan 8.360 nan 0.000 0.406 13 K N 2.828 123.242 120.400 0.024 0.000 2.307 13 K HA 0.252 4.572 4.320 0.000 0.000 0.263 13 K C -1.070 175.549 176.600 0.032 0.000 0.973 13 K CA -0.635 55.666 56.287 0.025 0.000 0.846 13 K CB 0.889 33.404 32.500 0.024 0.000 1.100 13 K HN 0.353 nan 8.250 nan 0.000 0.438 14 L N 7.687 128.927 121.223 0.028 0.000 2.312 14 L HA 0.183 4.523 4.340 0.000 0.000 0.287 14 L C 0.727 177.621 176.870 0.040 0.000 1.091 14 L CA 0.348 55.210 54.840 0.037 0.000 0.846 14 L CB -0.232 41.842 42.059 0.026 0.000 1.219 14 L HN 0.884 nan 8.230 nan 0.000 0.439 15 I N 4.280 124.881 120.570 0.052 0.000 2.069 15 I HA -0.206 3.964 4.170 0.000 0.000 0.237 15 I C 1.069 177.213 176.117 0.045 0.000 1.053 15 I CA 1.496 62.822 61.300 0.044 0.000 1.311 15 I CB -0.149 37.879 38.000 0.047 0.000 1.030 15 I HN 0.782 nan 8.210 nan 0.000 0.398 16 A N -0.909 121.950 122.820 0.065 0.000 2.515 16 A HA 0.617 4.937 4.320 0.000 0.000 0.292 16 A C -1.571 176.075 177.584 0.103 0.000 1.065 16 A CA -0.390 51.687 52.037 0.068 0.000 0.641 16 A CB 1.339 20.374 19.000 0.058 0.000 1.306 16 A HN -0.066 nan 8.150 nan 0.000 0.441 17 V N 1.043 121.021 119.914 0.106 0.000 2.668 17 V HA 0.593 4.713 4.120 0.000 0.000 0.304 17 V C -0.973 175.234 176.094 0.188 0.000 1.071 17 V CA -0.586 61.805 62.300 0.151 0.000 0.894 17 V CB 1.682 33.562 31.823 0.096 0.000 1.008 17 V HN 0.998 nan 8.190 nan 0.000 0.425 18 N N 4.725 123.564 118.700 0.233 0.000 2.472 18 N HA 0.527 5.267 4.740 0.000 0.000 0.289 18 N C 0.579 176.248 175.510 0.266 0.000 1.156 18 N CA -0.785 52.391 53.050 0.211 0.000 0.940 18 N CB 1.919 40.504 38.487 0.164 0.000 1.200 18 N HN 0.749 nan 8.380 nan 0.000 0.511 19 R N 1.049 121.645 120.500 0.159 0.000 2.054 19 R HA 0.123 4.463 4.340 0.000 0.000 0.223 19 R C -0.443 175.765 176.300 -0.153 0.000 1.176 19 R CA 0.739 56.798 56.100 -0.068 0.000 0.934 19 R CB -0.184 30.067 30.300 -0.082 0.000 0.828 19 R HN 0.406 nan 8.270 nan 0.000 0.441 20 V N -0.423 119.452 119.914 -0.064 0.000 3.471 20 V HA -0.193 3.927 4.120 0.000 0.000 0.497 20 V C -0.806 175.236 176.094 -0.086 0.000 0.682 20 V CA 0.890 63.163 62.300 -0.045 0.000 2.046 20 V CB -0.765 31.052 31.823 -0.011 0.000 2.481 20 V HN 0.716 nan 8.190 nan 0.000 0.506 21 S N 3.328 118.997 115.700 -0.052 0.000 2.627 21 S HA 0.861 5.331 4.470 0.000 0.000 0.283 21 S C -0.854 173.710 174.600 -0.059 0.000 1.127 21 S CA -0.193 57.972 58.200 -0.059 0.000 0.863 21 S CB 2.282 65.465 63.200 -0.030 0.000 1.121 21 S HN 1.062 nan 8.310 nan 0.000 0.479 22 K N 2.371 122.721 120.400 -0.084 0.000 2.752 22 K HA 0.258 4.578 4.320 0.000 0.000 0.199 22 K C -0.590 175.961 176.600 -0.082 0.000 1.069 22 K CA -0.305 55.935 56.287 -0.079 0.000 1.033 22 K CB 0.979 33.422 32.500 -0.096 0.000 1.229 22 K HN 0.707 nan 8.250 nan 0.000 0.572 23 T N 1.701 116.223 114.554 -0.053 0.000 2.901 23 T HA 0.366 4.717 4.350 0.000 0.000 0.301 23 T C 0.037 174.712 174.700 -0.043 0.000 1.012 23 T CA -0.089 61.984 62.100 -0.045 0.000 1.135 23 T CB 0.400 69.254 68.868 -0.024 0.000 0.936 23 T HN 0.344 nan 8.240 nan 0.000 0.539 24 V N 3.027 122.914 119.914 -0.044 0.000 3.112 24 V HA 0.571 4.691 4.120 0.000 0.000 0.310 24 V C 1.510 177.587 176.094 -0.028 0.000 1.364 24 V CA -0.532 61.745 62.300 -0.037 0.000 1.058 24 V CB 1.480 33.275 31.823 -0.048 0.000 1.079 24 V HN 0.874 nan 8.190 nan 0.000 0.463 25 K N 0.653 121.040 120.400 -0.023 0.000 2.071 25 K HA -0.205 4.115 4.320 0.000 0.000 0.217 25 K C 1.783 178.374 176.600 -0.015 0.000 1.054 25 K CA 2.593 58.870 56.287 -0.016 0.000 0.937 25 K CB -1.398 31.093 32.500 -0.015 0.000 0.719 25 K HN 1.131 nan 8.250 nan 0.000 0.454 26 G N 1.108 109.896 108.800 -0.020 0.000 2.421 26 G HA2 0.175 4.135 3.960 0.000 0.000 0.216 26 G HA3 0.175 4.135 3.960 0.000 0.000 0.216 26 G C 0.732 175.626 174.900 -0.010 0.000 1.171 26 G CA 0.953 46.044 45.100 -0.015 0.000 0.775 26 G HN 0.816 nan 8.290 nan 0.000 0.543 27 G N -1.248 107.540 108.800 -0.021 0.000 2.323 27 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 27 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 27 G C -0.672 174.208 174.900 -0.034 0.000 1.278 27 G CA -0.313 44.780 45.100 -0.011 0.000 0.860 27 G HN 0.620 nan 8.290 nan 0.000 0.504 28 R N -0.834 119.657 120.500 -0.016 0.000 2.707 28 R HA 0.633 4.973 4.340 0.000 0.000 0.270 28 R C -0.597 175.617 176.300 -0.143 0.000 1.083 28 R CA -0.224 55.852 56.100 -0.041 0.000 1.182 28 R CB 0.636 30.945 30.300 0.015 0.000 1.084 28 R HN 0.340 nan 8.270 nan 0.000 0.528 29 I N 3.992 124.429 120.570 -0.223 0.000 2.537 29 I HA 0.204 4.374 4.170 0.000 0.000 0.276 29 I C -0.438 175.406 176.117 -0.455 0.000 1.063 29 I CA -1.048 59.957 61.300 -0.493 0.000 1.144 29 I CB 0.677 38.467 38.000 -0.350 0.000 1.252 29 I HN 0.581 nan 8.210 nan 0.000 0.480 30 F N 3.636 123.527 119.950 -0.099 0.000 2.650 30 F HA 0.329 4.856 4.527 0.000 0.000 0.355 30 F C 0.834 176.503 175.800 -0.219 0.000 1.163 30 F CA 0.273 58.163 58.000 -0.183 0.000 1.374 30 F CB -0.038 38.859 39.000 -0.172 0.000 1.065 30 F HN 0.388 nan 8.300 nan 0.000 0.616 31 S N 0.297 115.859 115.700 -0.230 0.000 2.757 31 S HA 0.807 5.277 4.470 0.000 0.000 0.285 31 S C -2.100 172.167 174.600 -0.555 0.000 1.196 31 S CA -0.827 57.235 58.200 -0.231 0.000 0.856 31 S CB 0.910 64.035 63.200 -0.125 0.000 1.212 31 S HN 0.499 nan 8.310 nan 0.000 0.516 32 F N 1.010 120.986 119.950 0.044 0.000 2.623 32 F HA 0.412 4.939 4.527 0.000 0.000 0.323 32 F C -0.213 175.587 175.800 0.001 0.000 1.158 32 F CA -0.391 57.631 58.000 0.037 0.000 1.030 32 F CB 2.090 41.112 39.000 0.038 0.000 1.280 32 F HN 0.566 nan 8.300 nan 0.000 0.474 33 T N 0.444 115.138 114.554 0.233 0.000 2.792 33 T HA 0.917 5.267 4.350 0.000 0.000 0.280 33 T C -0.627 174.196 174.700 0.206 0.000 0.990 33 T CA -0.722 61.445 62.100 0.112 0.000 0.960 33 T CB 1.724 70.729 68.868 0.227 0.000 0.939 33 T HN 0.861 nan 8.240 nan 0.000 0.439 34 A N 3.377 126.260 122.820 0.104 0.000 2.343 34 A HA 0.759 5.079 4.320 0.000 0.000 0.316 34 A C -0.983 176.781 177.584 0.300 0.000 1.104 34 A CA -0.911 51.231 52.037 0.175 0.000 0.768 34 A CB 1.325 20.370 19.000 0.076 0.000 1.213 34 A HN 0.916 nan 8.150 nan 0.000 0.456 35 L N 2.427 123.841 121.223 0.318 0.000 2.298 35 L HA 0.764 5.104 4.340 0.000 0.000 0.284 35 L C -0.117 176.861 176.870 0.180 0.000 1.013 35 L CA 0.323 55.356 54.840 0.322 0.000 0.824 35 L CB 1.677 43.866 42.059 0.218 0.000 1.221 35 L HN 0.698 nan 8.230 nan 0.000 0.418 36 T N 4.970 119.621 114.554 0.161 0.000 2.886 36 T HA 0.693 5.043 4.350 0.000 0.000 0.292 36 T C -0.933 173.830 174.700 0.105 0.000 1.012 36 T CA -0.366 61.795 62.100 0.102 0.000 0.982 36 T CB 1.064 69.969 68.868 0.062 0.000 1.018 36 T HN 0.619 nan 8.240 nan 0.000 0.451 37 V N 2.679 122.647 119.914 0.090 0.000 2.532 37 V HA 0.912 5.032 4.120 0.000 0.000 0.295 37 V C -0.503 175.621 176.094 0.050 0.000 1.041 37 V CA -0.702 61.653 62.300 0.091 0.000 0.926 37 V CB 1.531 33.405 31.823 0.086 0.000 0.992 37 V HN 0.660 nan 8.190 nan 0.000 0.457 38 V N 3.619 123.558 119.914 0.041 0.000 2.443 38 V HA 0.827 4.947 4.120 0.000 0.000 0.293 38 V C 0.652 176.757 176.094 0.019 0.000 1.021 38 V CA 0.286 62.599 62.300 0.021 0.000 0.848 38 V CB 1.483 33.309 31.823 0.006 0.000 0.998 38 V HN 1.305 nan 8.190 nan 0.000 0.424 39 G N 2.355 111.163 108.800 0.015 0.000 2.448 39 G HA2 0.488 4.448 3.960 0.000 0.000 0.324 39 G HA3 0.488 4.448 3.960 0.000 0.000 0.324 39 G C 0.425 175.330 174.900 0.008 0.000 1.203 39 G CA -0.188 44.918 45.100 0.010 0.000 0.954 39 G HN 0.700 nan 8.290 nan 0.000 0.480 40 D N 0.144 120.547 120.400 0.005 0.000 2.289 40 D HA 0.110 4.750 4.640 0.000 0.000 0.207 40 D C 1.562 177.869 176.300 0.012 0.000 0.966 40 D CA 1.114 55.118 54.000 0.007 0.000 0.868 40 D CB 0.117 40.919 40.800 0.003 0.000 0.943 40 D HN 1.195 nan 8.370 nan 0.000 0.514 41 G N 0.724 109.531 108.800 0.011 0.000 2.201 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.212 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.212 41 G C 0.775 175.687 174.900 0.020 0.000 0.994 41 G CA 0.366 45.482 45.100 0.027 0.000 0.644 41 G HN 0.509 nan 8.290 nan 0.000 0.508 42 N N 0.160 118.861 118.700 0.002 0.000 3.419 42 N HA 0.240 4.980 4.740 0.000 0.000 0.224 42 N C 1.648 177.144 175.510 -0.023 0.000 1.114 42 N CA 1.399 54.446 53.050 -0.004 0.000 1.144 42 N CB -0.045 38.445 38.487 0.005 0.000 1.459 42 N HN 0.575 nan 8.380 nan 0.000 0.632 43 G N 0.855 109.645 108.800 -0.016 0.000 4.110 43 G HA2 0.389 4.349 3.960 0.000 0.000 0.292 43 G HA3 0.389 4.349 3.960 0.000 0.000 0.292 43 G C -0.336 174.555 174.900 -0.015 0.000 1.020 43 G CA -0.221 44.867 45.100 -0.021 0.000 0.808 43 G HN 0.117 nan 8.290 nan 0.000 0.474 44 R N -0.270 120.223 120.500 -0.011 0.000 2.686 44 R HA 0.732 5.072 4.340 0.000 0.000 0.283 44 R C -1.127 175.172 176.300 -0.001 0.000 0.978 44 R CA -0.654 55.443 56.100 -0.004 0.000 0.897 44 R CB 2.947 33.246 30.300 -0.001 0.000 1.192 44 R HN 0.137 nan 8.270 nan 0.000 0.457 45 V N -1.703 118.216 119.914 0.008 0.000 3.204 45 V HA 0.949 5.069 4.120 0.000 0.000 0.298 45 V C -0.726 175.393 176.094 0.041 0.000 1.328 45 V CA -1.045 61.267 62.300 0.020 0.000 1.035 45 V CB 2.182 34.015 31.823 0.017 0.000 1.095 45 V HN 0.896 nan 8.190 nan 0.000 0.442 46 G N 1.579 110.414 108.800 0.059 0.000 2.505 46 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 46 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 46 G C -1.144 173.808 174.900 0.086 0.000 1.332 46 G CA -0.435 44.710 45.100 0.076 0.000 1.286 46 G HN 1.631 nan 8.290 nan 0.000 0.606 47 F N 1.691 121.636 119.950 -0.008 0.000 2.444 47 F HA 0.787 5.314 4.527 0.000 0.000 0.331 47 F C 0.450 176.265 175.800 0.025 0.000 1.167 47 F CA -1.302 56.699 58.000 0.003 0.000 1.262 47 F CB 1.484 40.476 39.000 -0.014 0.000 1.196 47 F HN 0.593 nan 8.300 nan 0.000 0.583 48 G N 2.013 110.761 108.800 -0.087 0.000 2.704 48 G HA2 0.398 4.358 3.960 0.000 0.000 0.280 48 G HA3 0.398 4.358 3.960 0.000 0.000 0.280 48 G C -2.583 172.372 174.900 0.092 0.000 1.499 48 G CA -0.559 44.442 45.100 -0.165 0.000 1.146 48 G HN 0.832 nan 8.290 nan 0.000 0.558 49 Y N 2.724 122.994 120.300 -0.049 0.000 2.417 49 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 49 Y C 0.321 176.234 175.900 0.020 0.000 0.961 49 Y CA -1.232 56.904 58.100 0.059 0.000 1.215 49 Y CB 1.418 39.972 38.460 0.157 0.000 1.120 49 Y HN 0.618 nan 8.280 nan 0.000 0.499 50 G N 6.006 114.657 108.800 -0.248 0.000 2.482 50 G HA2 0.601 4.561 3.960 0.000 0.000 0.317 50 G HA3 0.601 4.561 3.960 0.000 0.000 0.317 50 G C -1.734 172.968 174.900 -0.331 0.000 1.241 50 G CA -1.200 43.735 45.100 -0.275 0.000 0.967 50 G HN 0.606 nan 8.290 nan 0.000 0.482 51 K N -0.115 120.127 120.400 -0.264 0.000 2.422 51 K HA 0.869 5.189 4.320 0.000 0.000 0.251 51 K C -0.967 175.600 176.600 -0.056 0.000 0.933 51 K CA -0.921 55.270 56.287 -0.160 0.000 0.798 51 K CB 2.667 35.044 32.500 -0.203 0.000 1.238 51 K HN 0.885 nan 8.250 nan 0.000 0.428 52 A N 1.594 124.429 122.820 0.024 0.000 2.610 52 A HA 0.368 4.688 4.320 0.000 0.000 0.291 52 A C 0.291 177.950 177.584 0.124 0.000 1.086 52 A CA -0.912 51.154 52.037 0.048 0.000 0.677 52 A CB 1.725 20.747 19.000 0.037 0.000 1.278 52 A HN 0.915 nan 8.150 nan 0.000 0.414 53 R N 0.056 120.619 120.500 0.104 0.000 2.127 53 R HA -0.071 4.269 4.340 0.000 0.000 0.238 53 R C -0.474 175.995 176.300 0.282 0.000 1.134 53 R CA 1.364 57.558 56.100 0.156 0.000 0.975 53 R CB 0.123 30.486 30.300 0.106 0.000 0.865 53 R HN 0.667 nan 8.270 nan 0.000 0.447 54 E N 0.952 121.274 120.200 0.204 0.000 2.197 54 E HA 0.062 4.412 4.350 0.000 0.000 0.281 54 E C 1.421 178.081 176.600 0.101 0.000 0.995 54 E CA -0.181 56.319 56.400 0.166 0.000 0.808 54 E CB 2.126 31.870 29.700 0.074 0.000 1.093 54 E HN -0.051 nan 8.360 nan 0.000 0.394 55 V N 4.563 124.418 119.914 -0.098 0.000 2.278 55 V HA -0.236 3.884 4.120 0.000 0.000 0.251 55 V C -0.597 175.383 176.094 -0.191 0.000 1.062 55 V CA 2.070 64.090 62.300 -0.467 0.000 1.038 55 V CB -1.660 29.704 31.823 -0.765 0.000 0.646 55 V HN 0.600 nan 8.190 nan 0.000 0.447 56 P HA -0.106 nan 4.420 nan 0.000 0.215 56 P C 1.822 179.103 177.300 -0.033 0.000 1.157 56 P CA 2.149 65.208 63.100 -0.068 0.000 0.856 56 P CB -0.097 31.571 31.700 -0.055 0.000 0.786 57 A N 1.354 124.167 122.820 -0.012 0.000 1.894 57 A HA -0.277 4.043 4.320 0.000 0.000 0.220 57 A C 2.600 180.180 177.584 -0.007 0.000 1.237 57 A CA 3.310 55.346 52.037 -0.001 0.000 0.660 57 A CB -1.802 17.209 19.000 0.019 0.000 0.835 57 A HN 0.270 nan 8.150 nan 0.000 0.461 58 A N -0.170 122.653 122.820 0.004 0.000 1.884 58 A HA -0.197 4.123 4.320 0.000 0.000 0.219 58 A C 2.150 179.719 177.584 -0.025 0.000 1.197 58 A CA 1.949 53.979 52.037 -0.013 0.000 0.637 58 A CB -0.867 18.142 19.000 0.016 0.000 0.827 58 A HN 0.632 nan 8.150 nan 0.000 0.450 59 I N -1.269 119.291 120.570 -0.017 0.000 2.099 59 I HA -0.325 3.845 4.170 0.000 0.000 0.239 59 I C 2.753 178.860 176.117 -0.016 0.000 1.066 59 I CA 1.995 63.288 61.300 -0.012 0.000 1.324 59 I CB -0.750 37.240 38.000 -0.017 0.000 1.037 59 I HN 0.357 nan 8.210 nan 0.000 0.401 60 Q N 1.858 121.646 119.800 -0.019 0.000 2.096 60 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 60 Q C 2.065 178.052 176.000 -0.022 0.000 0.993 60 Q CA 2.447 58.239 55.803 -0.018 0.000 0.862 60 Q CB -0.323 28.405 28.738 -0.017 0.000 0.915 60 Q HN 0.641 nan 8.270 nan 0.000 0.416 61 K N -1.455 118.929 120.400 -0.026 0.000 2.365 61 K HA 0.095 4.415 4.320 0.000 0.000 0.199 61 K C 1.786 178.360 176.600 -0.043 0.000 1.045 61 K CA 1.060 57.327 56.287 -0.034 0.000 0.962 61 K CB -0.125 32.353 32.500 -0.036 0.000 0.759 61 K HN 0.160 nan 8.250 nan 0.000 0.469 62 A N 1.556 124.352 122.820 -0.040 0.000 1.930 62 A HA 0.021 4.341 4.320 0.000 0.000 0.215 62 A C 2.181 179.743 177.584 -0.036 0.000 1.176 62 A CA 0.824 52.837 52.037 -0.040 0.000 0.632 62 A CB -0.314 18.676 19.000 -0.016 0.000 0.819 62 A HN 0.193 nan 8.150 nan 0.000 0.445 63 M N -0.249 119.336 119.600 -0.025 0.000 2.080 63 M HA -0.196 4.284 4.480 0.000 0.000 0.260 63 M C 2.017 178.294 176.300 -0.039 0.000 1.068 63 M CA 2.139 57.425 55.300 -0.024 0.000 1.109 63 M CB -1.449 31.141 32.600 -0.016 0.000 1.342 63 M HN 0.705 nan 8.290 nan 0.000 0.405 64 E N 1.039 121.215 120.200 -0.039 0.000 2.086 64 E HA -0.235 4.115 4.350 0.000 0.000 0.200 64 E C 1.845 178.406 176.600 -0.064 0.000 1.012 64 E CA 1.923 58.297 56.400 -0.044 0.000 0.812 64 E CB 0.050 29.726 29.700 -0.040 0.000 0.743 64 E HN 0.274 nan 8.360 nan 0.000 0.453 65 K N 0.453 120.804 120.400 -0.082 0.000 2.103 65 K HA -0.116 4.204 4.320 0.000 0.000 0.207 65 K C 2.103 178.601 176.600 -0.171 0.000 1.048 65 K CA 1.336 57.545 56.287 -0.130 0.000 0.930 65 K CB -0.791 31.621 32.500 -0.147 0.000 0.716 65 K HN 0.319 nan 8.250 nan 0.000 0.444 66 A N 1.927 124.667 122.820 -0.134 0.000 1.832 66 A HA -0.136 4.184 4.320 0.000 0.000 0.214 66 A C 2.324 179.862 177.584 -0.077 0.000 1.204 66 A CA 1.334 53.300 52.037 -0.118 0.000 0.606 66 A CB -0.545 18.423 19.000 -0.053 0.000 0.849 66 A HN 0.250 nan 8.150 nan 0.000 0.445 67 R N -0.551 119.919 120.500 -0.051 0.000 2.134 67 R HA -0.105 4.235 4.340 0.000 0.000 0.248 67 R C 0.337 176.613 176.300 -0.040 0.000 1.143 67 R CA 1.172 57.251 56.100 -0.035 0.000 0.957 67 R CB -0.389 29.895 30.300 -0.027 0.000 0.867 67 R HN 0.253 nan 8.270 nan 0.000 0.441 68 R N 2.261 122.730 120.500 -0.053 0.000 2.401 68 R HA 0.051 4.391 4.340 0.000 0.000 0.299 68 R C -0.402 175.860 176.300 -0.064 0.000 1.064 68 R CA -0.098 55.971 56.100 -0.051 0.000 1.000 68 R CB -0.105 30.164 30.300 -0.052 0.000 0.973 68 R HN 0.349 nan 8.270 nan 0.000 0.438 69 N N 1.574 120.249 118.700 -0.042 0.000 2.411 69 N HA -0.175 4.565 4.740 0.000 0.000 0.286 69 N C -0.252 175.240 175.510 -0.031 0.000 1.382 69 N CA 0.709 53.737 53.050 -0.036 0.000 0.630 69 N CB -0.569 37.888 38.487 -0.050 0.000 0.904 69 N HN 0.556 nan 8.380 nan 0.000 0.516 70 M N 0.516 120.111 119.600 -0.008 0.000 2.318 70 M HA 0.631 5.111 4.480 0.000 0.000 0.214 70 M C 0.124 176.439 176.300 0.024 0.000 0.726 70 M CA -0.585 54.721 55.300 0.009 0.000 1.873 70 M CB 0.725 33.328 32.600 0.004 0.000 1.118 70 M HN 0.425 nan 8.290 nan 0.000 0.908 71 I N 0.074 120.655 120.570 0.018 0.000 2.721 71 I HA 0.191 4.361 4.170 0.000 0.000 0.292 71 I C -2.147 173.973 176.117 0.005 0.000 1.674 71 I CA -0.463 60.846 61.300 0.015 0.000 0.993 71 I CB 2.101 40.114 38.000 0.023 0.000 1.448 71 I HN 0.576 nan 8.210 nan 0.000 0.500 72 N N 5.510 124.212 118.700 0.002 0.000 2.546 72 N HA 0.478 5.218 4.740 0.000 0.000 0.238 72 N C -1.137 174.368 175.510 -0.008 0.000 0.984 72 N CA -0.300 52.748 53.050 -0.003 0.000 0.935 72 N CB 1.856 40.342 38.487 -0.001 0.000 1.122 72 N HN 0.223 nan 8.380 nan 0.000 0.510 73 V N 1.107 121.012 119.914 -0.016 0.000 2.481 73 V HA 0.498 4.618 4.120 0.000 0.000 0.286 73 V C 0.640 176.719 176.094 -0.025 0.000 1.042 73 V CA -1.078 61.207 62.300 -0.025 0.000 0.928 73 V CB 1.400 33.199 31.823 -0.040 0.000 0.986 73 V HN 0.694 nan 8.190 nan 0.000 0.462 74 A N 6.158 128.965 122.820 -0.022 0.000 3.026 74 A HA 0.356 4.676 4.320 0.000 0.000 0.272 74 A C 0.166 177.735 177.584 -0.025 0.000 1.782 74 A CA -0.080 51.948 52.037 -0.015 0.000 1.451 74 A CB -0.853 18.145 19.000 -0.003 0.000 1.081 74 A HN 0.803 nan 8.150 nan 0.000 0.611 75 L N 1.929 123.133 121.223 -0.032 0.000 2.407 75 L HA 0.051 4.391 4.340 0.000 0.000 0.282 75 L C 0.552 177.406 176.870 -0.027 0.000 1.110 75 L CA -0.411 54.404 54.840 -0.043 0.000 0.863 75 L CB 0.148 42.171 42.059 -0.058 0.000 1.207 75 L HN 0.709 nan 8.230 nan 0.000 0.454 76 N N 5.120 123.807 118.700 -0.022 0.000 2.420 76 N HA 0.022 4.762 4.740 0.000 0.000 0.262 76 N C 0.823 176.329 175.510 -0.006 0.000 1.144 76 N CA 0.371 53.417 53.050 -0.008 0.000 0.952 76 N CB 0.381 38.868 38.487 0.000 0.000 1.081 76 N HN 0.726 nan 8.380 nan 0.000 0.480 77 N N 2.820 121.522 118.700 0.003 0.000 3.594 77 N HA -0.299 4.441 4.740 0.000 0.000 0.203 77 N C 0.456 175.979 175.510 0.021 0.000 0.298 77 N CA 2.371 55.430 53.050 0.016 0.000 2.288 77 N CB -1.522 36.976 38.487 0.018 0.000 1.381 77 N HN 0.634 nan 8.380 nan 0.000 0.377 78 G N -0.158 108.651 108.800 0.015 0.000 3.430 78 G HA2 0.271 4.231 3.960 0.000 0.000 0.222 78 G HA3 0.271 4.231 3.960 0.000 0.000 0.222 78 G C 0.217 175.082 174.900 -0.060 0.000 1.102 78 G CA 1.092 46.193 45.100 0.002 0.000 0.927 78 G HN 0.762 nan 8.290 nan 0.000 0.597 79 T N 0.361 114.892 114.554 -0.039 0.000 2.870 79 T HA 0.669 5.019 4.350 0.000 0.000 0.277 79 T C -0.073 174.587 174.700 -0.068 0.000 1.000 79 T CA -0.595 61.473 62.100 -0.054 0.000 0.982 79 T CB 0.704 69.555 68.868 -0.029 0.000 1.249 79 T HN 0.043 nan 8.240 nan 0.000 0.589 80 L N 1.975 123.145 121.223 -0.087 0.000 2.453 80 L HA 0.396 4.736 4.340 0.000 0.000 0.261 80 L C 1.762 178.586 176.870 -0.078 0.000 1.179 80 L CA -0.516 54.254 54.840 -0.116 0.000 0.813 80 L CB 0.256 42.205 42.059 -0.182 0.000 1.110 80 L HN 0.702 nan 8.230 nan 0.000 0.466 81 Q N 0.356 120.114 119.800 -0.070 0.000 2.170 81 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 81 Q C -0.117 175.951 176.000 0.112 0.000 0.976 81 Q CA 1.398 57.221 55.803 0.034 0.000 0.858 81 Q CB 0.185 28.985 28.738 0.103 0.000 0.907 81 Q HN 0.713 nan 8.270 nan 0.000 0.433 82 H N -4.638 114.398 119.070 -0.056 0.000 2.935 82 H HA 0.270 4.826 4.556 0.000 0.000 0.297 82 H C -3.096 172.168 175.328 -0.107 0.000 1.423 82 H CA -2.050 53.961 56.048 -0.062 0.000 1.161 82 H CB 0.422 30.158 29.762 -0.044 0.000 1.841 82 H HN -0.233 nan 8.280 nan 0.000 0.506 83 P HA 0.102 nan 4.420 nan 0.000 0.266 83 P C 0.277 177.387 177.300 -0.316 0.000 1.215 83 P CA 0.054 62.983 63.100 -0.284 0.000 0.763 83 P CB 1.184 32.757 31.700 -0.211 0.000 0.806 84 V N 1.154 120.802 119.914 -0.444 0.000 3.177 84 V HA 0.648 4.768 4.120 0.000 0.000 0.319 84 V C -0.078 175.832 176.094 -0.306 0.000 1.125 84 V CA -0.997 61.118 62.300 -0.308 0.000 1.029 84 V CB 2.079 33.728 31.823 -0.290 0.000 1.119 84 V HN 0.413 nan 8.190 nan 0.000 0.452 85 K N 0.944 121.270 120.400 -0.124 0.000 2.992 85 K HA 0.498 4.818 4.320 0.000 0.000 0.178 85 K C -0.039 176.564 176.600 0.005 0.000 1.122 85 K CA -0.038 56.234 56.287 -0.024 0.000 0.926 85 K CB 0.521 33.094 32.500 0.121 0.000 1.121 85 K HN 1.230 nan 8.250 nan 0.000 0.610 86 G N 1.056 109.837 108.800 -0.032 0.000 2.432 86 G HA2 0.449 4.409 3.960 0.000 0.000 0.257 86 G HA3 0.449 4.409 3.960 0.000 0.000 0.257 86 G C -1.002 173.907 174.900 0.016 0.000 1.238 86 G CA -0.308 44.785 45.100 -0.012 0.000 0.838 86 G HN 0.260 nan 8.290 nan 0.000 0.547 87 V N 2.288 122.225 119.914 0.039 0.000 3.147 87 V HA 0.828 4.948 4.120 0.000 0.000 0.306 87 V C -1.479 174.675 176.094 0.102 0.000 1.209 87 V CA -0.839 61.499 62.300 0.062 0.000 1.023 87 V CB 2.463 34.326 31.823 0.066 0.000 1.059 87 V HN 1.094 nan 8.190 nan 0.000 0.435 88 H N 2.275 121.331 119.070 -0.023 0.000 3.121 88 H HA 0.365 4.921 4.556 0.000 0.000 0.337 88 H C 0.131 175.440 175.328 -0.030 0.000 1.198 88 H CA 0.697 56.724 56.048 -0.035 0.000 1.274 88 H CB 2.195 31.917 29.762 -0.067 0.000 1.954 88 H HN 0.969 nan 8.280 nan 0.000 0.531 89 T N 2.756 117.068 114.554 -0.403 0.000 13.889 89 T HA -0.281 4.069 4.350 0.000 0.000 0.419 89 T C 1.095 175.761 174.700 -0.057 0.000 1.441 89 T CA 2.534 64.538 62.100 -0.161 0.000 2.341 89 T CB -1.587 67.319 68.868 0.064 0.000 2.774 89 T HN 0.882 nan 8.240 nan 0.000 0.402 90 G N 0.380 109.183 108.800 0.005 0.000 3.695 90 G HA2 0.445 4.405 3.960 0.000 0.000 0.277 90 G HA3 0.445 4.405 3.960 0.000 0.000 0.277 90 G C 0.018 174.945 174.900 0.045 0.000 1.001 90 G CA 1.018 46.127 45.100 0.015 0.000 0.837 90 G HN 0.810 nan 8.290 nan 0.000 0.492 91 S N 1.506 117.240 115.700 0.056 0.000 2.464 91 S HA 0.409 4.879 4.470 0.000 0.000 0.313 91 S C 0.167 174.817 174.600 0.083 0.000 1.078 91 S CA -0.754 57.486 58.200 0.066 0.000 1.096 91 S CB 0.035 63.256 63.200 0.036 0.000 1.032 91 S HN 0.228 nan 8.310 nan 0.000 0.498 92 R N 3.578 124.165 120.500 0.145 0.000 2.216 92 R HA 0.388 4.728 4.340 0.000 0.000 0.332 92 R C -0.650 175.710 176.300 0.100 0.000 1.056 92 R CA -0.345 55.870 56.100 0.192 0.000 0.901 92 R CB 0.948 31.453 30.300 0.342 0.000 1.039 92 R HN 0.384 nan 8.270 nan 0.000 0.456 93 V N 4.020 123.949 119.914 0.026 0.000 2.667 93 V HA 0.482 4.602 4.120 0.000 0.000 0.308 93 V C -0.655 175.432 176.094 -0.011 0.000 1.048 93 V CA -0.882 61.372 62.300 -0.076 0.000 0.928 93 V CB 1.915 33.696 31.823 -0.069 0.000 1.004 93 V HN 0.608 nan 8.190 nan 0.000 0.444 94 F N 4.375 124.183 119.950 -0.236 0.000 2.553 94 F HA 0.755 5.282 4.527 0.000 0.000 0.335 94 F C -0.551 175.173 175.800 -0.126 0.000 1.148 94 F CA -0.634 57.275 58.000 -0.151 0.000 0.963 94 F CB 1.634 40.542 39.000 -0.154 0.000 1.217 94 F HN 0.435 nan 8.300 nan 0.000 0.441 95 M N 5.205 124.453 119.600 -0.588 0.000 2.300 95 M HA 0.436 4.916 4.480 0.000 0.000 0.348 95 M C -1.019 174.910 176.300 -0.619 0.000 1.151 95 M CA -0.079 54.957 55.300 -0.441 0.000 1.046 95 M CB 1.715 34.132 32.600 -0.305 0.000 1.647 95 M HN 0.686 nan 8.290 nan 0.000 0.451 96 Q N 5.258 124.872 119.800 -0.310 0.000 2.289 96 Q HA 0.539 4.879 4.340 0.000 0.000 0.270 96 Q C -2.655 173.292 176.000 -0.087 0.000 1.038 96 Q CA -1.983 53.705 55.803 -0.193 0.000 0.812 96 Q CB 2.418 31.166 28.738 0.017 0.000 1.300 96 Q HN 0.307 nan 8.270 nan 0.000 0.427 97 P HA 0.082 nan 4.420 nan 0.000 0.270 97 P C -1.019 176.277 177.300 -0.007 0.000 1.242 97 P CA 0.333 63.409 63.100 -0.040 0.000 0.768 97 P CB 1.072 32.755 31.700 -0.029 0.000 0.820 98 A N 3.750 126.568 122.820 -0.003 0.000 2.274 98 A HA 0.545 4.865 4.320 0.000 0.000 0.297 98 A C 0.402 177.995 177.584 0.014 0.000 1.191 98 A CA -0.479 51.565 52.037 0.012 0.000 0.889 98 A CB 0.265 19.273 19.000 0.014 0.000 1.294 98 A HN 0.503 nan 8.150 nan 0.000 0.506 99 S N -0.940 114.772 115.700 0.019 0.000 2.616 99 S HA 0.294 4.764 4.470 0.000 0.000 0.277 99 S C -0.143 174.470 174.600 0.022 0.000 1.234 99 S CA -0.501 57.710 58.200 0.019 0.000 1.028 99 S CB 0.261 63.471 63.200 0.018 0.000 0.988 99 S HN 0.556 nan 8.310 nan 0.000 0.522 100 E N 1.295 121.508 120.200 0.022 0.000 2.585 100 E HA 0.272 4.622 4.350 0.000 0.000 0.252 100 E C 1.141 177.753 176.600 0.020 0.000 0.981 100 E CA 0.950 57.365 56.400 0.025 0.000 0.943 100 E CB 0.060 29.772 29.700 0.021 0.000 0.923 100 E HN 0.980 nan 8.360 nan 0.000 0.486 101 G N 2.978 111.792 108.800 0.024 0.000 2.279 101 G HA2 -0.335 3.625 3.960 0.000 0.000 0.223 101 G HA3 -0.335 3.625 3.960 0.000 0.000 0.223 101 G C 1.248 176.159 174.900 0.018 0.000 1.015 101 G CA 0.230 45.339 45.100 0.016 0.000 0.621 101 G HN 0.542 nan 8.290 nan 0.000 0.506 102 T N 1.219 115.786 114.554 0.022 0.000 2.778 102 T HA 0.289 4.639 4.350 0.000 0.000 0.269 102 T C 2.068 176.782 174.700 0.023 0.000 1.050 102 T CA 2.471 64.583 62.100 0.021 0.000 1.137 102 T CB -0.663 68.218 68.868 0.022 0.000 0.860 102 T HN 2.370 nan 8.240 nan 0.000 0.468 103 G N 0.629 109.449 108.800 0.032 0.000 2.728 103 G HA2 -0.193 3.767 3.960 0.000 0.000 0.294 103 G HA3 -0.193 3.767 3.960 0.000 0.000 0.294 103 G C -0.621 174.301 174.900 0.038 0.000 1.342 103 G CA -0.357 44.766 45.100 0.038 0.000 0.866 103 G HN 0.601 nan 8.290 nan 0.000 0.534 104 I N 0.543 121.136 120.570 0.038 0.000 2.307 104 I HA 0.645 4.815 4.170 0.000 0.000 0.289 104 I C -0.029 176.097 176.117 0.015 0.000 1.021 104 I CA -1.152 60.162 61.300 0.024 0.000 1.224 104 I CB 0.167 38.185 38.000 0.029 0.000 1.376 104 I HN 0.434 nan 8.210 nan 0.000 0.470 105 I N 8.535 129.111 120.570 0.009 0.000 2.371 105 I HA 0.628 4.798 4.170 0.000 0.000 0.282 105 I C -0.100 176.017 176.117 0.001 0.000 1.031 105 I CA -0.138 61.167 61.300 0.008 0.000 1.180 105 I CB 1.141 39.149 38.000 0.013 0.000 1.336 105 I HN 0.674 nan 8.210 nan 0.000 0.467 106 A N 4.323 127.141 122.820 -0.003 0.000 2.599 106 A HA 0.833 5.153 4.320 0.000 0.000 0.290 106 A C 0.012 177.589 177.584 -0.011 0.000 1.101 106 A CA -0.324 51.705 52.037 -0.013 0.000 0.674 106 A CB 0.742 19.727 19.000 -0.024 0.000 1.277 106 A HN 0.636 nan 8.150 nan 0.000 0.419 107 G N -0.256 108.533 108.800 -0.018 0.000 2.393 107 G HA2 0.402 4.362 3.960 0.000 0.000 0.268 107 G HA3 0.402 4.362 3.960 0.000 0.000 0.268 107 G C 1.117 176.012 174.900 -0.009 0.000 1.472 107 G CA 0.573 45.666 45.100 -0.012 0.000 1.059 107 G HN 1.534 nan 8.290 nan 0.000 0.555 108 G N -0.223 108.573 108.800 -0.006 0.000 2.679 108 G HA2 0.149 4.109 3.960 0.000 0.000 0.214 108 G HA3 0.149 4.109 3.960 0.000 0.000 0.214 108 G C 2.041 176.936 174.900 -0.007 0.000 1.315 108 G CA 1.959 47.057 45.100 -0.003 0.000 0.836 108 G HN 1.035 nan 8.290 nan 0.000 0.580 109 A N -0.231 122.581 122.820 -0.013 0.000 2.076 109 A HA 0.012 4.332 4.320 0.000 0.000 0.220 109 A C 2.439 180.006 177.584 -0.028 0.000 1.160 109 A CA 1.787 53.812 52.037 -0.019 0.000 0.653 109 A CB -0.369 18.612 19.000 -0.032 0.000 0.801 109 A HN 0.346 nan 8.150 nan 0.000 0.455 110 M N 0.159 119.740 119.600 -0.032 0.000 2.180 110 M HA -0.224 4.256 4.480 0.000 0.000 0.260 110 M C 2.447 178.727 176.300 -0.034 0.000 1.071 110 M CA 2.474 57.750 55.300 -0.041 0.000 1.096 110 M CB -1.225 31.350 32.600 -0.042 0.000 1.276 110 M HN 0.722 nan 8.290 nan 0.000 0.426 111 R N 0.675 121.161 120.500 -0.023 0.000 2.091 111 R HA -0.047 4.293 4.340 0.000 0.000 0.238 111 R C 2.188 178.482 176.300 -0.010 0.000 1.136 111 R CA 1.763 57.853 56.100 -0.016 0.000 0.959 111 R CB -1.256 29.042 30.300 -0.004 0.000 0.856 111 R HN 0.296 nan 8.270 nan 0.000 0.437 112 A N 1.732 124.549 122.820 -0.005 0.000 1.944 112 A HA -0.277 4.043 4.320 0.000 0.000 0.222 112 A C 2.525 180.111 177.584 0.003 0.000 1.237 112 A CA 3.029 55.068 52.037 0.004 0.000 0.668 112 A CB -1.082 17.922 19.000 0.008 0.000 0.830 112 A HN 0.469 nan 8.150 nan 0.000 0.471 113 V N -2.823 117.087 119.914 -0.007 0.000 2.535 113 V HA 0.009 4.129 4.120 0.000 0.000 0.246 113 V C 2.221 178.299 176.094 -0.027 0.000 1.045 113 V CA 1.508 63.802 62.300 -0.009 0.000 1.058 113 V CB -0.697 31.117 31.823 -0.015 0.000 0.689 113 V HN 0.451 nan 8.190 nan 0.000 0.461 114 L N 0.495 121.695 121.223 -0.039 0.000 2.042 114 L HA -0.145 4.195 4.340 0.000 0.000 0.210 114 L C 3.002 179.830 176.870 -0.070 0.000 1.076 114 L CA 2.411 57.214 54.840 -0.062 0.000 0.749 114 L CB -0.576 41.447 42.059 -0.060 0.000 0.893 114 L HN 0.542 nan 8.230 nan 0.000 0.432 115 E N 0.487 120.669 120.200 -0.030 0.000 2.028 115 E HA -0.191 4.159 4.350 0.000 0.000 0.191 115 E C 2.152 178.750 176.600 -0.004 0.000 0.988 115 E CA 2.144 58.544 56.400 0.000 0.000 0.799 115 E CB -0.008 29.715 29.700 0.038 0.000 0.755 115 E HN 0.398 nan 8.360 nan 0.000 0.447 116 V N -0.467 119.448 119.914 0.000 0.000 2.490 116 V HA -0.069 4.051 4.120 0.000 0.000 0.250 116 V C 2.512 178.596 176.094 -0.016 0.000 1.061 116 V CA 1.775 64.078 62.300 0.006 0.000 1.064 116 V CB -1.256 30.574 31.823 0.011 0.000 0.670 116 V HN 0.299 nan 8.190 nan 0.000 0.461 117 A N 0.549 123.344 122.820 -0.041 0.000 2.125 117 A HA 0.293 4.613 4.320 0.000 0.000 0.219 117 A C 2.188 179.717 177.584 -0.092 0.000 1.156 117 A CA 1.705 53.708 52.037 -0.057 0.000 0.671 117 A CB -0.986 17.973 19.000 -0.067 0.000 0.794 117 A HN 1.857 nan 8.150 nan 0.000 0.459 118 G N -2.495 106.217 108.800 -0.147 0.000 2.148 118 G HA2 -0.113 3.847 3.960 0.000 0.000 0.203 118 G HA3 -0.113 3.847 3.960 0.000 0.000 0.203 118 G C -0.014 174.536 174.900 -0.583 0.000 0.993 118 G CA -0.078 44.874 45.100 -0.246 0.000 0.661 118 G HN 0.884 nan 8.290 nan 0.000 0.518 119 V N 1.479 121.095 119.914 -0.496 0.000 2.465 119 V HA 0.613 4.733 4.120 0.000 0.000 0.279 119 V C 0.926 176.697 176.094 -0.538 0.000 1.045 119 V CA -0.422 61.610 62.300 -0.446 0.000 0.938 119 V CB 1.422 33.121 31.823 -0.207 0.000 0.986 119 V HN 0.368 nan 8.190 nan 0.000 0.467 120 H N 2.202 121.263 119.070 -0.016 0.000 3.622 120 H HA 0.300 4.856 4.556 0.000 0.000 0.259 120 H C -0.337 174.985 175.328 -0.011 0.000 1.145 120 H CA -0.190 55.851 56.048 -0.011 0.000 1.178 120 H CB 0.875 30.632 29.762 -0.008 0.000 1.542 120 H HN 0.541 nan 8.280 nan 0.000 0.586 121 N N 1.615 120.351 118.700 0.059 0.000 2.707 121 N HA 0.269 5.009 4.740 0.000 0.000 0.249 121 N C -0.893 174.617 175.510 0.001 0.000 1.299 121 N CA -0.029 53.042 53.050 0.036 0.000 0.769 121 N CB 2.588 41.101 38.487 0.043 0.000 1.236 121 N HN -0.004 nan 8.380 nan 0.000 0.524 122 V N -1.002 118.907 119.914 -0.008 0.000 2.711 122 V HA 0.586 4.706 4.120 0.000 0.000 0.304 122 V C -0.580 175.508 176.094 -0.010 0.000 1.097 122 V CA -1.243 61.042 62.300 -0.024 0.000 0.906 122 V CB 1.543 33.331 31.823 -0.059 0.000 1.015 122 V HN 0.183 nan 8.190 nan 0.000 0.427 123 L N 2.295 123.521 121.223 0.006 0.000 2.407 123 L HA 0.982 5.322 4.340 0.000 0.000 0.261 123 L C 0.459 177.359 176.870 0.050 0.000 1.108 123 L CA -0.468 54.389 54.840 0.028 0.000 0.995 123 L CB 0.224 42.310 42.059 0.045 0.000 1.349 123 L HN 0.877 nan 8.230 nan 0.000 0.423 124 A N 2.255 125.085 122.820 0.018 0.000 2.312 124 A HA 0.863 5.183 4.320 0.000 0.000 0.328 124 A C -0.099 177.493 177.584 0.013 0.000 1.158 124 A CA -0.626 51.426 52.037 0.024 0.000 0.821 124 A CB 1.318 20.289 19.000 -0.047 0.000 1.170 124 A HN 0.521 nan 8.150 nan 0.000 0.490 125 K N 1.427 121.831 120.400 0.006 0.000 2.656 125 K HA 0.625 4.945 4.320 0.000 0.000 0.241 125 K C -0.721 175.684 176.600 -0.325 0.000 0.967 125 K CA 0.116 56.342 56.287 -0.102 0.000 0.946 125 K CB 0.995 33.453 32.500 -0.070 0.000 1.164 125 K HN 0.926 nan 8.250 nan 0.000 0.459 126 A N 4.349 127.013 122.820 -0.260 0.000 2.316 126 A HA 0.734 5.054 4.320 0.000 0.000 0.284 126 A C -0.966 176.473 177.584 -0.240 0.000 1.115 126 A CA -0.396 51.444 52.037 -0.327 0.000 0.812 126 A CB 0.025 18.944 19.000 -0.135 0.000 1.064 126 A HN 0.804 nan 8.150 nan 0.000 0.489 127 Y N -1.633 118.682 120.300 0.024 0.000 2.829 127 Y HA 0.737 5.287 4.550 0.000 0.000 0.322 127 Y C 0.956 176.861 175.900 0.007 0.000 1.357 127 Y CA -0.924 57.182 58.100 0.010 0.000 1.081 127 Y CB 0.443 38.904 38.460 0.002 0.000 1.339 127 Y HN 1.643 nan 8.280 nan 0.000 0.469 128 G N 0.830 109.772 108.800 0.236 0.000 3.675 128 G HA2 -0.293 3.667 3.960 0.000 0.000 0.275 128 G HA3 -0.293 3.667 3.960 0.000 0.000 0.275 128 G C -0.246 174.700 174.900 0.077 0.000 1.648 128 G CA 0.107 45.272 45.100 0.109 0.000 1.093 128 G HN 1.018 nan 8.290 nan 0.000 0.617 129 S N 1.246 116.988 115.700 0.071 0.000 2.480 129 S HA 0.576 5.046 4.470 0.000 0.000 0.286 129 S C 1.388 176.011 174.600 0.039 0.000 1.180 129 S CA 0.921 59.147 58.200 0.043 0.000 1.075 129 S CB 1.288 64.507 63.200 0.032 0.000 0.996 129 S HN 1.486 nan 8.310 nan 0.000 0.487 130 T N 1.494 116.064 114.554 0.028 0.000 3.060 130 T HA 0.142 4.492 4.350 0.000 0.000 0.249 130 T C 0.571 175.273 174.700 0.003 0.000 1.079 130 T CA -0.260 61.851 62.100 0.018 0.000 1.013 130 T CB -0.609 68.272 68.868 0.022 0.000 0.975 130 T HN 0.631 nan 8.240 nan 0.000 0.518 131 N N 3.759 122.459 118.700 -0.000 0.000 2.359 131 N HA 0.048 4.788 4.740 0.000 0.000 0.261 131 N C -0.870 174.619 175.510 -0.035 0.000 1.267 131 N CA -1.099 51.942 53.050 -0.014 0.000 0.864 131 N CB 0.897 39.375 38.487 -0.016 0.000 1.063 131 N HN -0.002 nan 8.380 nan 0.000 0.474 132 P HA -0.219 nan 4.420 nan 0.000 0.213 132 P C 1.409 178.643 177.300 -0.109 0.000 1.170 132 P CA 1.541 64.607 63.100 -0.056 0.000 0.898 132 P CB 0.011 31.692 31.700 -0.031 0.000 0.787 133 I N -0.134 120.347 120.570 -0.149 0.000 2.182 133 I HA -0.325 3.845 4.170 0.000 0.000 0.248 133 I C 2.285 178.254 176.117 -0.247 0.000 1.073 133 I CA 1.840 62.989 61.300 -0.252 0.000 1.335 133 I CB -0.799 37.014 38.000 -0.312 0.000 1.031 133 I HN 0.039 nan 8.210 nan 0.000 0.420 134 N N -0.039 118.567 118.700 -0.156 0.000 2.349 134 N HA -0.012 4.728 4.740 0.000 0.000 0.180 134 N C 1.962 177.394 175.510 -0.130 0.000 1.024 134 N CA 0.878 53.855 53.050 -0.123 0.000 0.869 134 N CB -0.341 38.150 38.487 0.006 0.000 1.022 134 N HN 0.126 nan 8.380 nan 0.000 0.433 135 V N 1.693 121.553 119.914 -0.090 0.000 2.220 135 V HA -0.240 3.880 4.120 0.000 0.000 0.250 135 V C 2.483 178.501 176.094 -0.126 0.000 1.056 135 V CA 1.887 64.140 62.300 -0.079 0.000 1.016 135 V CB -0.911 30.878 31.823 -0.058 0.000 0.639 135 V HN 0.124 nan 8.190 nan 0.000 0.446 136 V N 0.216 120.038 119.914 -0.153 0.000 2.250 136 V HA -0.377 3.743 4.120 0.000 0.000 0.250 136 V C 2.651 178.571 176.094 -0.291 0.000 1.060 136 V CA 2.977 65.167 62.300 -0.183 0.000 1.030 136 V CB -0.594 31.130 31.823 -0.165 0.000 0.643 136 V HN 0.592 nan 8.190 nan 0.000 0.445 137 R N -0.439 119.786 120.500 -0.458 0.000 2.105 137 R HA -0.141 4.199 4.340 0.000 0.000 0.239 137 R C 2.235 178.329 176.300 -0.343 0.000 1.135 137 R CA 1.837 57.572 56.100 -0.607 0.000 0.967 137 R CB -0.567 29.237 30.300 -0.827 0.000 0.861 137 R HN 0.642 nan 8.270 nan 0.000 0.442 138 A N -0.219 122.474 122.820 -0.212 0.000 1.897 138 A HA -0.085 4.235 4.320 0.000 0.000 0.215 138 A C 2.125 179.657 177.584 -0.087 0.000 1.181 138 A CA 1.779 53.769 52.037 -0.078 0.000 0.620 138 A CB -0.726 18.267 19.000 -0.011 0.000 0.821 138 A HN 0.442 nan 8.150 nan 0.000 0.443 139 T N 0.643 115.133 114.554 -0.108 0.000 2.720 139 T HA -0.147 4.203 4.350 0.000 0.000 0.268 139 T C 1.788 176.431 174.700 -0.095 0.000 1.037 139 T CA 1.645 63.687 62.100 -0.097 0.000 1.144 139 T CB -0.466 68.346 68.868 -0.093 0.000 0.864 139 T HN 0.426 nan 8.240 nan 0.000 0.444 140 I N 1.411 121.916 120.570 -0.109 0.000 2.142 140 I HA -0.195 3.975 4.170 0.000 0.000 0.240 140 I C 2.708 178.787 176.117 -0.065 0.000 1.078 140 I CA 1.557 62.809 61.300 -0.080 0.000 1.343 140 I CB -0.453 37.498 38.000 -0.083 0.000 1.046 140 I HN 0.307 nan 8.210 nan 0.000 0.405 141 D N 1.117 121.475 120.400 -0.070 0.000 2.133 141 D HA -0.202 4.438 4.640 0.000 0.000 0.195 141 D C 2.073 178.348 176.300 -0.041 0.000 0.997 141 D CA 1.894 55.871 54.000 -0.038 0.000 0.840 141 D CB -0.112 40.677 40.800 -0.018 0.000 0.947 141 D HN 0.396 nan 8.370 nan 0.000 0.452 142 G N 1.322 110.086 108.800 -0.059 0.000 2.511 142 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 142 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 142 G C 2.011 176.850 174.900 -0.102 0.000 1.218 142 G CA 0.880 45.932 45.100 -0.080 0.000 0.788 142 G HN 0.366 nan 8.290 nan 0.000 0.560 143 L N 0.383 121.545 121.223 -0.103 0.000 2.351 143 L HA -0.096 4.244 4.340 0.000 0.000 0.220 143 L C 2.623 179.444 176.870 -0.082 0.000 1.127 143 L CA 1.284 56.059 54.840 -0.107 0.000 0.786 143 L CB -0.266 41.740 42.059 -0.088 0.000 0.914 143 L HN 0.364 nan 8.230 nan 0.000 0.443 144 E N -0.217 119.948 120.200 -0.058 0.000 2.170 144 E HA -0.135 4.215 4.350 0.000 0.000 0.191 144 E C 1.902 178.487 176.600 -0.026 0.000 0.981 144 E CA 0.300 56.681 56.400 -0.033 0.000 0.830 144 E CB 0.234 29.925 29.700 -0.016 0.000 0.775 144 E HN 0.444 nan 8.360 nan 0.000 0.470 145 N N 1.035 119.713 118.700 -0.036 0.000 2.142 145 N HA -0.090 4.650 4.740 0.000 0.000 0.186 145 N C 0.740 176.253 175.510 0.004 0.000 1.023 145 N CA 0.863 53.907 53.050 -0.011 0.000 0.852 145 N CB -0.301 38.179 38.487 -0.010 0.000 0.998 145 N HN 0.323 nan 8.380 nan 0.000 0.424 146 M N 2.026 121.573 119.600 -0.088 0.000 2.408 146 M HA 0.023 4.503 4.480 0.000 0.000 0.363 146 M C -1.040 175.294 176.300 0.057 0.000 1.636 146 M CA 0.117 55.347 55.300 -0.118 0.000 1.029 146 M CB -0.528 31.862 32.600 -0.351 0.000 2.068 146 M HN -0.030 nan 8.290 nan 0.000 0.466 147 N N 2.531 121.358 118.700 0.213 0.000 2.400 147 N HA 0.469 5.209 4.740 0.000 0.000 0.288 147 N C -0.744 174.828 175.510 0.103 0.000 1.024 147 N CA -0.834 52.282 53.050 0.111 0.000 0.894 147 N CB 1.323 39.857 38.487 0.079 0.000 1.173 147 N HN 0.773 nan 8.380 nan 0.000 0.487 148 S N 1.254 116.987 115.700 0.054 0.000 2.566 148 S HA 0.096 4.566 4.470 0.000 0.000 0.280 148 S C -1.303 173.315 174.600 0.030 0.000 1.343 148 S CA -0.743 57.481 58.200 0.041 0.000 1.036 148 S CB 0.607 63.819 63.200 0.021 0.000 0.866 148 S HN 0.568 nan 8.310 nan 0.000 0.526 149 P HA -0.221 nan 4.420 nan 0.000 0.215 149 P C 1.548 178.850 177.300 0.003 0.000 1.157 149 P CA 1.593 64.697 63.100 0.007 0.000 0.868 149 P CB -0.134 31.571 31.700 0.007 0.000 0.788 150 E N -0.498 119.705 120.200 0.005 0.000 2.160 150 E HA -0.197 4.153 4.350 0.000 0.000 0.195 150 E C 1.989 178.591 176.600 0.003 0.000 0.991 150 E CA 1.125 57.527 56.400 0.003 0.000 0.810 150 E CB -1.123 28.579 29.700 0.005 0.000 0.742 150 E HN 0.134 nan 8.360 nan 0.000 0.466 151 M N 1.304 120.908 119.600 0.006 0.000 2.117 151 M HA -0.077 4.403 4.480 0.000 0.000 0.262 151 M C 2.406 178.707 176.300 0.002 0.000 1.065 151 M CA 0.835 56.139 55.300 0.006 0.000 1.114 151 M CB -0.577 32.031 32.600 0.013 0.000 1.361 151 M HN 0.025 nan 8.290 nan 0.000 0.408 152 V N 0.409 120.321 119.914 -0.003 0.000 2.332 152 V HA -0.262 3.858 4.120 0.000 0.000 0.248 152 V C 2.596 178.684 176.094 -0.010 0.000 1.055 152 V CA 1.824 64.117 62.300 -0.012 0.000 1.038 152 V CB -1.582 30.226 31.823 -0.026 0.000 0.651 152 V HN 0.543 nan 8.190 nan 0.000 0.450 153 A N -0.166 122.650 122.820 -0.007 0.000 2.015 153 A HA -0.013 4.307 4.320 0.000 0.000 0.219 153 A C 2.418 180.000 177.584 -0.003 0.000 1.163 153 A CA 1.746 53.780 52.037 -0.005 0.000 0.646 153 A CB -0.614 18.383 19.000 -0.004 0.000 0.806 153 A HN 0.564 nan 8.150 nan 0.000 0.448 154 A N 0.305 123.124 122.820 -0.002 0.000 1.902 154 A HA -0.177 4.143 4.320 0.000 0.000 0.217 154 A C 2.082 179.666 177.584 -0.001 0.000 1.181 154 A CA 1.924 53.961 52.037 -0.000 0.000 0.623 154 A CB -0.404 18.597 19.000 0.002 0.000 0.818 154 A HN 0.569 nan 8.150 nan 0.000 0.443 155 K N 0.099 120.498 120.400 -0.002 0.000 1.965 155 K HA -0.093 4.227 4.320 0.000 0.000 0.214 155 K C 1.466 178.064 176.600 -0.003 0.000 1.046 155 K CA 1.259 57.545 56.287 -0.002 0.000 0.944 155 K CB -0.314 32.184 32.500 -0.004 0.000 0.726 155 K HN 0.474 nan 8.250 nan 0.000 0.441 156 R N 0.456 120.953 120.500 -0.005 0.000 3.066 156 R HA 0.163 4.503 4.340 0.000 0.000 0.220 156 R C 1.494 177.792 176.300 -0.004 0.000 1.122 156 R CA 0.383 56.479 56.100 -0.005 0.000 1.083 156 R CB -1.241 29.054 30.300 -0.008 0.000 0.947 156 R HN 0.455 nan 8.270 nan 0.000 0.495 157 G N 0.190 108.988 108.800 -0.004 0.000 2.698 157 G HA2 -0.448 3.512 3.960 0.000 0.000 0.337 157 G HA3 -0.448 3.512 3.960 0.000 0.000 0.337 157 G C -0.418 174.481 174.900 -0.002 0.000 1.196 157 G CA 1.511 46.609 45.100 -0.003 0.000 0.965 157 G HN 0.714 nan 8.290 nan 0.000 0.550 158 K N 0.000 120.399 120.400 -0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543