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 3bnk_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKIKINNNV FIYPMPVTLL GANVKGKANL MALGWVSRVN ANPPMLGVGV DATA SEQUENCE NKSHYTPEGI AENGSFSVNF PYSGMVKKTD YCGLVSGEKV DKSGLFEVFY DATA SEQUENCE GELKTAPMIK ECTLNLECRV VETLEFPTNY FFVGEIIAAY SEEQYLIQGK DATA SEQUENCE PDIKKMDPLL LTMPDNSYWT VGDYAGAALK TGKSLME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 E N 2.622 122.813 120.200 -0.015 0.000 2.390 3 E HA 0.433 4.769 4.350 -0.022 0.000 0.261 3 E C -0.358 176.231 176.600 -0.018 0.000 1.076 3 E CA -0.562 55.828 56.400 -0.015 0.000 0.905 3 E CB 0.830 30.522 29.700 -0.013 0.000 0.984 3 E HN 0.304 nan 8.360 nan 0.000 0.427 4 K N 2.445 122.833 120.400 -0.019 0.000 2.368 4 K HA 0.256 4.563 4.320 -0.022 0.000 0.282 4 K C -0.182 176.406 176.600 -0.021 0.000 1.035 4 K CA -0.112 56.162 56.287 -0.022 0.000 0.973 4 K CB 0.529 33.015 32.500 -0.023 0.000 0.957 4 K HN 0.555 nan 8.250 nan 0.000 0.474 5 I N 3.335 123.892 120.570 -0.023 0.000 2.377 5 I HA 0.169 4.325 4.170 -0.022 0.000 0.293 5 I C 0.579 176.684 176.117 -0.020 0.000 0.987 5 I CA -0.764 60.525 61.300 -0.019 0.000 1.185 5 I CB 1.369 39.358 38.000 -0.019 0.000 1.341 5 I HN 0.205 nan 8.210 nan 0.000 0.455 6 K N 6.948 127.338 120.400 -0.017 0.000 2.339 6 K HA 0.380 4.687 4.320 -0.022 0.000 0.286 6 K C -0.318 176.275 176.600 -0.012 0.000 1.050 6 K CA -0.158 56.120 56.287 -0.016 0.000 0.956 6 K CB 1.058 33.550 32.500 -0.015 0.000 0.990 6 K HN 0.492 nan 8.250 nan 0.000 0.475 7 I N -0.588 119.975 120.570 -0.012 0.000 3.170 7 I HA 0.335 4.492 4.170 -0.022 0.000 0.312 7 I C -0.181 175.937 176.117 0.003 0.000 1.085 7 I CA -1.032 60.266 61.300 -0.002 0.000 0.999 7 I CB 1.227 39.226 38.000 -0.002 0.000 1.233 7 I HN 0.440 nan 8.210 nan 0.000 0.467 8 N N 2.562 121.271 118.700 0.016 0.000 2.294 8 N HA -0.064 4.663 4.740 -0.022 0.000 0.263 8 N C 0.520 176.035 175.510 0.010 0.000 1.281 8 N CA 0.744 53.807 53.050 0.021 0.000 0.846 8 N CB -0.160 38.355 38.487 0.046 0.000 1.061 8 N HN 0.661 nan 8.380 nan 0.000 0.478 9 N N 2.589 121.283 118.700 -0.011 0.000 2.364 9 N HA -0.141 4.586 4.740 -0.022 0.000 0.183 9 N C 0.143 175.616 175.510 -0.061 0.000 1.022 9 N CA 0.313 53.340 53.050 -0.037 0.000 0.883 9 N CB -0.080 38.379 38.487 -0.047 0.000 0.965 9 N HN 0.599 nan 8.380 nan 0.000 0.438 10 N N 1.379 120.054 118.700 -0.041 0.000 3.050 10 N HA 0.058 4.785 4.740 -0.022 0.000 0.289 10 N C -1.137 174.342 175.510 -0.051 0.000 1.209 10 N CA -0.282 52.718 53.050 -0.083 0.000 1.154 10 N CB 0.275 38.754 38.487 -0.013 0.000 1.444 10 N HN -0.064 nan 8.380 nan 0.000 0.529 11 V N 2.739 122.594 119.914 -0.098 0.000 2.483 11 V HA 0.542 4.649 4.120 -0.022 0.000 0.295 11 V C -0.758 175.273 176.094 -0.104 0.000 1.035 11 V CA -0.539 61.791 62.300 0.050 0.000 0.896 11 V CB 0.865 32.758 31.823 0.118 0.000 0.986 11 V HN 0.178 nan 8.190 nan 0.000 0.447 12 F N 4.988 124.956 119.950 0.030 0.000 2.411 12 F HA 0.599 5.112 4.527 -0.024 0.000 0.324 12 F C 0.587 176.304 175.800 -0.139 0.000 1.086 12 F CA -0.891 57.044 58.000 -0.108 0.000 1.028 12 F CB 0.884 39.807 39.000 -0.129 0.000 1.284 12 F HN 0.294 nan 8.300 nan 0.000 0.501 13 I N 1.483 122.062 120.570 0.015 0.000 2.529 13 I HA -0.025 4.132 4.170 -0.022 0.000 0.284 13 I C -0.724 175.330 176.117 -0.104 0.000 1.082 13 I CA -0.478 60.828 61.300 0.009 0.000 1.406 13 I CB -0.178 37.815 38.000 -0.012 0.000 1.405 13 I HN 0.405 nan 8.210 nan 0.000 0.548 14 Y N 6.459 126.782 120.300 0.039 0.000 2.491 14 Y HA 0.387 4.924 4.550 -0.022 0.000 0.334 14 Y C -1.364 174.529 175.900 -0.011 0.000 0.969 14 Y CA -1.496 56.612 58.100 0.012 0.000 1.241 14 Y CB 0.290 38.740 38.460 -0.016 0.000 1.105 14 Y HN 0.490 nan 8.280 nan 0.000 0.503 15 P HA 0.494 nan 4.420 nan 0.000 0.304 15 P C -0.847 176.474 177.300 0.035 0.000 1.310 15 P CA -0.811 62.291 63.100 0.004 0.000 0.796 15 P CB 1.522 33.246 31.700 0.039 0.000 1.297 16 M N 0.652 120.285 119.600 0.055 0.000 2.359 16 M HA 0.371 4.837 4.480 -0.022 0.000 0.322 16 M C -2.052 174.340 176.300 0.154 0.000 1.166 16 M CA -1.859 53.512 55.300 0.119 0.000 1.067 16 M CB 1.506 34.202 32.600 0.160 0.000 1.523 16 M HN 0.285 nan 8.290 nan 0.000 0.467 17 P HA 0.237 nan 4.420 nan 0.000 0.276 17 P C -1.190 176.202 177.300 0.155 0.000 1.261 17 P CA -0.402 62.809 63.100 0.185 0.000 0.800 17 P CB 0.790 32.613 31.700 0.205 0.000 1.066 18 V N 0.345 120.339 119.914 0.133 0.000 2.376 18 V HA 0.442 4.549 4.120 -0.022 0.000 0.287 18 V C 0.353 176.400 176.094 -0.078 0.000 1.015 18 V CA -0.088 62.262 62.300 0.083 0.000 0.834 18 V CB 1.181 33.099 31.823 0.158 0.000 1.001 18 V HN 0.677 nan 8.190 nan 0.000 0.428 19 T N 5.185 119.648 114.554 -0.151 0.000 2.901 19 T HA 0.721 5.058 4.350 -0.022 0.000 0.293 19 T C -1.652 172.925 174.700 -0.205 0.000 1.084 19 T CA -0.464 61.437 62.100 -0.331 0.000 1.008 19 T CB 1.519 70.083 68.868 -0.507 0.000 1.170 19 T HN 0.249 nan 8.240 nan 0.000 0.509 20 L N 3.801 124.883 121.223 -0.235 0.000 2.305 20 L HA 0.544 4.871 4.340 -0.022 0.000 0.284 20 L C -0.577 176.207 176.870 -0.144 0.000 1.013 20 L CA -0.858 53.880 54.840 -0.170 0.000 0.819 20 L CB 1.384 43.311 42.059 -0.220 0.000 1.227 20 L HN 0.520 nan 8.230 nan 0.000 0.417 21 L N 3.914 125.079 121.223 -0.096 0.000 2.264 21 L HA 0.646 4.973 4.340 -0.022 0.000 0.289 21 L C 0.101 176.942 176.870 -0.048 0.000 1.044 21 L CA -0.079 54.726 54.840 -0.059 0.000 0.807 21 L CB 0.943 42.958 42.059 -0.074 0.000 1.192 21 L HN 0.655 nan 8.230 nan 0.000 0.425 22 G N 4.096 112.877 108.800 -0.032 0.000 2.379 22 G HA2 0.727 4.674 3.960 -0.022 0.000 0.327 22 G HA3 0.727 4.674 3.960 -0.022 0.000 0.327 22 G C -1.142 173.749 174.900 -0.016 0.000 1.145 22 G CA -0.131 44.939 45.100 -0.050 0.000 0.905 22 G HN 0.992 nan 8.290 nan 0.000 0.466 23 A N 2.405 125.213 122.820 -0.020 0.000 2.574 23 A HA 0.686 4.992 4.320 -0.022 0.000 0.297 23 A C -0.701 176.888 177.584 0.008 0.000 1.062 23 A CA -0.909 51.118 52.037 -0.017 0.000 0.686 23 A CB 1.489 20.447 19.000 -0.071 0.000 1.285 23 A HN 0.542 nan 8.150 nan 0.000 0.403 24 N N 0.199 118.918 118.700 0.031 0.000 2.497 24 N HA 0.486 5.213 4.740 -0.022 0.000 0.271 24 N C -0.806 174.690 175.510 -0.023 0.000 1.142 24 N CA 0.132 53.209 53.050 0.046 0.000 0.965 24 N CB 1.279 39.806 38.487 0.067 0.000 1.077 24 N HN 0.400 nan 8.380 nan 0.000 0.462 25 V N 2.867 122.773 119.914 -0.013 0.000 2.483 25 V HA 0.304 4.411 4.120 -0.022 0.000 0.297 25 V C 0.247 176.340 176.094 -0.002 0.000 1.027 25 V CA -0.982 61.263 62.300 -0.091 0.000 0.855 25 V CB 1.388 33.053 31.823 -0.264 0.000 0.995 25 V HN 0.713 nan 8.190 nan 0.000 0.424 26 K N 3.517 123.903 120.400 -0.024 0.000 3.071 26 K HA -0.253 4.054 4.320 -0.022 0.000 0.262 26 K C 1.184 177.796 176.600 0.021 0.000 0.977 26 K CA 0.757 57.050 56.287 0.010 0.000 0.721 26 K CB -1.383 31.145 32.500 0.048 0.000 1.293 26 K HN 1.660 nan 8.250 nan 0.000 0.475 27 G N -0.241 108.563 108.800 0.007 0.000 2.179 27 G HA2 -0.387 3.560 3.960 -0.022 0.000 0.260 27 G HA3 -0.387 3.560 3.960 -0.022 0.000 0.260 27 G C 0.014 174.935 174.900 0.036 0.000 0.977 27 G CA 0.856 45.958 45.100 0.004 0.000 0.641 27 G HN 0.403 nan 8.290 nan 0.000 0.533 28 K N 0.623 121.063 120.400 0.066 0.000 2.221 28 K HA 0.752 5.058 4.320 -0.022 0.000 0.258 28 K C 0.546 177.217 176.600 0.117 0.000 0.944 28 K CA -0.143 56.201 56.287 0.094 0.000 0.823 28 K CB 1.308 33.863 32.500 0.092 0.000 1.113 28 K HN 0.593 nan 8.250 nan 0.000 0.431 29 A N 3.258 126.158 122.820 0.134 0.000 2.488 29 A HA 0.170 4.477 4.320 -0.022 0.000 0.249 29 A C -0.437 177.203 177.584 0.094 0.000 1.083 29 A CA -0.068 52.037 52.037 0.112 0.000 0.768 29 A CB 0.006 19.059 19.000 0.089 0.000 1.017 29 A HN 0.804 nan 8.150 nan 0.000 0.496 30 N N 0.752 119.499 118.700 0.079 0.000 2.272 30 N HA 0.742 5.468 4.740 -0.022 0.000 0.305 30 N C -1.422 174.119 175.510 0.051 0.000 1.103 30 N CA -0.448 52.655 53.050 0.088 0.000 0.791 30 N CB 1.202 39.772 38.487 0.138 0.000 1.356 30 N HN 0.496 nan 8.380 nan 0.000 0.486 31 L N 1.955 123.214 121.223 0.058 0.000 2.408 31 L HA 0.639 4.965 4.340 -0.022 0.000 0.268 31 L C -0.615 176.256 176.870 0.003 0.000 0.986 31 L CA -0.685 54.180 54.840 0.042 0.000 0.820 31 L CB 1.807 43.947 42.059 0.134 0.000 1.303 31 L HN 0.576 nan 8.230 nan 0.000 0.411 32 M N 1.453 121.030 119.600 -0.039 0.000 2.518 32 M HA 0.922 5.389 4.480 -0.022 0.000 0.300 32 M C -0.660 175.589 176.300 -0.086 0.000 1.175 32 M CA -0.729 54.516 55.300 -0.091 0.000 0.890 32 M CB 2.162 34.673 32.600 -0.148 0.000 1.710 32 M HN 0.500 nan 8.290 nan 0.000 0.453 33 A N 2.563 125.329 122.820 -0.090 0.000 2.440 33 A HA 0.630 4.937 4.320 -0.022 0.000 0.251 33 A C -0.908 176.627 177.584 -0.081 0.000 1.089 33 A CA -0.358 51.642 52.037 -0.062 0.000 0.779 33 A CB 0.169 19.158 19.000 -0.019 0.000 1.022 33 A HN 0.910 nan 8.150 nan 0.000 0.492 34 L N 2.852 124.041 121.223 -0.057 0.000 2.439 34 L HA 0.701 5.027 4.340 -0.022 0.000 0.270 34 L C 0.591 177.478 176.870 0.029 0.000 0.972 34 L CA 0.448 55.265 54.840 -0.038 0.000 0.836 34 L CB 2.013 44.045 42.059 -0.045 0.000 1.255 34 L HN 0.656 nan 8.230 nan 0.000 0.404 35 G N 2.705 111.570 108.800 0.110 0.000 2.848 35 G HA2 0.020 3.967 3.960 -0.022 0.000 0.213 35 G HA3 0.020 3.967 3.960 -0.022 0.000 0.213 35 G C -0.505 174.657 174.900 0.437 0.000 1.101 35 G CA -0.061 45.184 45.100 0.240 0.000 0.778 35 G HN 0.525 nan 8.290 nan 0.000 0.536 36 W N 2.569 123.941 121.300 0.121 0.000 1.664 36 W HA 0.564 5.206 4.660 -0.029 0.000 0.428 36 W C -0.379 176.253 176.519 0.188 0.000 0.726 36 W CA -1.397 56.054 57.345 0.177 0.000 1.774 36 W CB -0.599 28.991 29.460 0.215 0.000 1.801 36 W HN -0.160 nan 8.180 nan 0.000 0.243 37 V N 0.877 120.992 119.914 0.336 0.000 2.709 37 V HA 0.807 4.914 4.120 -0.022 0.000 0.308 37 V C -0.178 176.068 176.094 0.253 0.000 1.062 37 V CA -1.199 61.248 62.300 0.245 0.000 0.901 37 V CB 1.701 33.618 31.823 0.157 0.000 1.003 37 V HN 0.065 nan 8.190 nan 0.000 0.425 38 S N 2.569 118.431 115.700 0.270 0.000 2.547 38 S HA 0.601 5.058 4.470 -0.022 0.000 0.270 38 S C -0.904 173.830 174.600 0.222 0.000 1.150 38 S CA -0.900 57.441 58.200 0.236 0.000 0.850 38 S CB 1.975 65.315 63.200 0.233 0.000 1.118 38 S HN 0.719 nan 8.310 nan 0.000 0.461 39 R N 1.934 122.539 120.500 0.174 0.000 2.679 39 R HA 0.295 4.622 4.340 -0.022 0.000 0.268 39 R C 0.465 176.861 176.300 0.160 0.000 1.044 39 R CA 0.099 56.289 56.100 0.150 0.000 1.105 39 R CB 0.494 30.861 30.300 0.112 0.000 0.989 39 R HN 0.574 nan 8.270 nan 0.000 0.447 40 V N 0.899 120.906 119.914 0.155 0.000 3.058 40 V HA 0.115 4.222 4.120 -0.022 0.000 0.233 40 V C 0.541 176.703 176.094 0.113 0.000 1.255 40 V CA 0.387 62.784 62.300 0.162 0.000 1.267 40 V CB 0.207 32.163 31.823 0.223 0.000 1.049 40 V HN 0.681 nan 8.190 nan 0.000 0.486 41 N N -0.648 118.112 118.700 0.100 0.000 2.225 41 N HA 0.467 5.194 4.740 -0.022 0.000 0.298 41 N C 0.523 176.069 175.510 0.060 0.000 1.076 41 N CA 0.558 53.652 53.050 0.074 0.000 0.792 41 N CB 2.625 41.155 38.487 0.073 0.000 1.498 41 N HN 0.117 nan 8.380 nan 0.000 0.474 42 A N 2.672 125.520 122.820 0.047 0.000 1.855 42 A HA 0.016 4.323 4.320 -0.022 0.000 0.213 42 A C 0.654 178.257 177.584 0.032 0.000 1.195 42 A CA 1.197 53.256 52.037 0.038 0.000 0.610 42 A CB -0.184 18.834 19.000 0.031 0.000 0.837 42 A HN 0.698 nan 8.150 nan 0.000 0.444 43 N N -0.109 118.609 118.700 0.030 0.000 2.519 43 N HA 0.392 5.118 4.740 -0.022 0.000 0.291 43 N C -3.198 172.327 175.510 0.025 0.000 1.107 43 N CA -1.621 51.443 53.050 0.024 0.000 0.904 43 N CB 1.659 40.157 38.487 0.019 0.000 1.500 43 N HN 0.034 nan 8.380 nan 0.000 0.510 44 P HA 0.259 nan 4.420 nan 0.000 0.269 44 P C -2.753 174.563 177.300 0.027 0.000 1.215 44 P CA -0.953 62.159 63.100 0.020 0.000 0.780 44 P CB -0.254 31.456 31.700 0.017 0.000 0.898 45 P HA 0.106 nan 4.420 nan 0.000 0.265 45 P C -0.543 176.780 177.300 0.038 0.000 1.222 45 P CA 0.748 63.866 63.100 0.030 0.000 0.767 45 P CB 0.219 31.931 31.700 0.020 0.000 0.801 46 M N 3.682 123.319 119.600 0.060 0.000 2.464 46 M HA 0.471 4.938 4.480 -0.022 0.000 0.308 46 M C -0.066 176.301 176.300 0.112 0.000 1.127 46 M CA -0.857 54.491 55.300 0.080 0.000 0.913 46 M CB 2.239 34.895 32.600 0.092 0.000 1.689 46 M HN 0.117 nan 8.290 nan 0.000 0.445 47 L N 0.368 121.670 121.223 0.132 0.000 2.271 47 L HA 1.050 5.376 4.340 -0.022 0.000 0.265 47 L C 0.249 177.215 176.870 0.161 0.000 1.013 47 L CA -0.920 54.020 54.840 0.167 0.000 0.820 47 L CB 1.970 44.138 42.059 0.183 0.000 1.352 47 L HN 0.808 nan 8.230 nan 0.000 0.443 48 G N -0.546 108.304 108.800 0.084 0.000 2.612 48 G HA2 0.662 4.609 3.960 -0.022 0.000 0.298 48 G HA3 0.662 4.609 3.960 -0.022 0.000 0.298 48 G C -1.921 172.588 174.900 -0.652 0.000 1.336 48 G CA -0.416 44.436 45.100 -0.412 0.000 0.953 48 G HN 0.266 nan 8.290 nan 0.000 0.482 49 V N 0.396 119.690 119.914 -1.034 0.000 2.569 49 V HA 0.704 4.811 4.120 -0.022 0.000 0.301 49 V C 0.514 176.432 176.094 -0.294 0.000 1.044 49 V CA -0.478 61.542 62.300 -0.466 0.000 0.874 49 V CB 1.875 33.445 31.823 -0.423 0.000 1.002 49 V HN 1.076 nan 8.190 nan 0.000 0.424 50 G N 3.764 112.739 108.800 0.291 0.000 2.327 50 G HA2 0.578 4.525 3.960 -0.022 0.000 0.302 50 G HA3 0.578 4.525 3.960 -0.022 0.000 0.302 50 G C -0.951 174.120 174.900 0.284 0.000 1.113 50 G CA -0.269 45.210 45.100 0.632 0.000 0.921 50 G HN 0.591 nan 8.290 nan 0.000 0.425 51 V N 3.862 123.910 119.914 0.225 0.000 2.524 51 V HA 0.241 4.348 4.120 -0.022 0.000 0.297 51 V C 0.071 176.216 176.094 0.086 0.000 1.035 51 V CA -1.521 60.877 62.300 0.163 0.000 0.867 51 V CB 1.520 33.509 31.823 0.276 0.000 1.004 51 V HN 0.807 nan 8.190 nan 0.000 0.426 52 N N 3.459 122.100 118.700 -0.099 0.000 2.412 52 N HA 0.028 4.755 4.740 -0.022 0.000 0.254 52 N C 1.089 176.446 175.510 -0.256 0.000 1.232 52 N CA 0.236 53.091 53.050 -0.324 0.000 0.880 52 N CB 0.965 39.054 38.487 -0.663 0.000 1.076 52 N HN 0.629 nan 8.380 nan 0.000 0.458 53 K N 0.939 121.235 120.400 -0.173 0.000 2.360 53 K HA -0.115 4.192 4.320 -0.022 0.000 0.201 53 K C 1.727 178.299 176.600 -0.047 0.000 1.046 53 K CA 1.211 57.462 56.287 -0.059 0.000 0.940 53 K CB 0.042 32.450 32.500 -0.153 0.000 0.748 53 K HN 0.599 nan 8.250 nan 0.000 0.465 54 S N 0.045 115.631 115.700 -0.189 0.000 2.489 54 S HA -0.039 4.418 4.470 -0.022 0.000 0.228 54 S C 0.707 175.307 174.600 -0.001 0.000 0.995 54 S CA -0.102 58.030 58.200 -0.114 0.000 0.934 54 S CB -0.230 62.891 63.200 -0.132 0.000 0.771 54 S HN 0.163 nan 8.310 nan 0.000 0.522 55 H N -0.109 119.003 119.070 0.071 0.000 2.546 55 H HA 0.260 4.803 4.556 -0.022 0.000 0.365 55 H C 0.603 176.015 175.328 0.140 0.000 1.220 55 H CA -0.553 55.547 56.048 0.086 0.000 1.386 55 H CB 0.076 29.871 29.762 0.055 0.000 1.510 55 H HN 0.221 nan 8.280 nan 0.000 0.591 56 Y N 1.053 121.442 120.300 0.147 0.000 2.365 56 Y HA -0.141 4.395 4.550 -0.023 0.000 0.293 56 Y C 2.129 178.063 175.900 0.056 0.000 1.119 56 Y CA 1.364 59.506 58.100 0.071 0.000 1.203 56 Y CB -0.070 38.407 38.460 0.027 0.000 1.026 56 Y HN 0.555 nan 8.280 nan 0.000 0.549 57 T N 1.890 116.500 114.554 0.094 0.000 2.720 57 T HA -0.135 4.202 4.350 -0.022 0.000 0.268 57 T C -0.554 174.094 174.700 -0.086 0.000 1.037 57 T CA 1.934 64.021 62.100 -0.021 0.000 1.144 57 T CB -1.221 67.656 68.868 0.015 0.000 0.864 57 T HN 0.274 nan 8.240 nan 0.000 0.444 58 P HA -0.070 nan 4.420 nan 0.000 0.216 58 P C 1.354 178.604 177.300 -0.084 0.000 1.150 58 P CA 1.070 64.220 63.100 0.084 0.000 0.837 58 P CB -0.091 31.761 31.700 0.254 0.000 0.786 59 E N -0.662 119.458 120.200 -0.132 0.000 2.097 59 E HA -0.166 4.171 4.350 -0.022 0.000 0.196 59 E C 2.297 178.768 176.600 -0.214 0.000 1.000 59 E CA 1.469 57.760 56.400 -0.182 0.000 0.804 59 E CB -0.986 28.558 29.700 -0.260 0.000 0.740 59 E HN 0.298 nan 8.360 nan 0.000 0.454 60 G N 1.230 109.872 108.800 -0.265 0.000 2.394 60 G HA2 -0.189 3.757 3.960 -0.022 0.000 0.215 60 G HA3 -0.189 3.757 3.960 -0.022 0.000 0.215 60 G C 1.621 176.392 174.900 -0.215 0.000 1.165 60 G CA 0.438 45.407 45.100 -0.218 0.000 0.784 60 G HN 0.104 nan 8.290 nan 0.000 0.535 61 I N 1.455 121.830 120.570 -0.325 0.000 2.226 61 I HA -0.171 3.986 4.170 -0.022 0.000 0.245 61 I C 3.289 179.176 176.117 -0.383 0.000 1.100 61 I CA 0.951 61.960 61.300 -0.484 0.000 1.374 61 I CB -0.271 37.067 38.000 -1.104 0.000 1.057 61 I HN 0.238 nan 8.210 nan 0.000 0.413 62 A N 0.764 123.412 122.820 -0.287 0.000 1.902 62 A HA -0.227 4.080 4.320 -0.022 0.000 0.217 62 A C 2.204 179.729 177.584 -0.099 0.000 1.181 62 A CA 1.750 53.712 52.037 -0.126 0.000 0.623 62 A CB -0.576 18.369 19.000 -0.092 0.000 0.818 62 A HN 0.462 nan 8.150 nan 0.000 0.443 63 E N -0.175 119.959 120.200 -0.111 0.000 2.031 63 E HA -0.157 4.180 4.350 -0.022 0.000 0.193 63 E C 1.510 178.069 176.600 -0.068 0.000 0.994 63 E CA 1.326 57.677 56.400 -0.081 0.000 0.800 63 E CB -0.177 29.471 29.700 -0.087 0.000 0.752 63 E HN 0.590 nan 8.360 nan 0.000 0.447 64 N N -0.628 118.024 118.700 -0.079 0.000 2.405 64 N HA -0.001 4.726 4.740 -0.022 0.000 0.175 64 N C 0.870 176.349 175.510 -0.051 0.000 1.051 64 N CA 0.859 53.874 53.050 -0.058 0.000 0.899 64 N CB 1.096 39.553 38.487 -0.051 0.000 1.000 64 N HN 0.234 nan 8.380 nan 0.000 0.451 65 G N 1.747 110.509 108.800 -0.063 0.000 2.273 65 G HA2 -0.256 3.690 3.960 -0.022 0.000 0.280 65 G HA3 -0.256 3.690 3.960 -0.022 0.000 0.280 65 G C -0.099 174.785 174.900 -0.026 0.000 1.047 65 G CA 0.935 46.014 45.100 -0.034 0.000 0.869 65 G HN 0.595 nan 8.290 nan 0.000 0.502 66 S N -1.301 114.381 115.700 -0.030 0.000 2.565 66 S HA 0.940 5.397 4.470 -0.022 0.000 0.269 66 S C -0.738 173.888 174.600 0.043 0.000 1.153 66 S CA -0.177 57.992 58.200 -0.051 0.000 0.835 66 S CB 2.603 65.763 63.200 -0.067 0.000 1.122 66 S HN 1.856 nan 8.310 nan 0.000 0.462 67 F N -1.195 118.678 119.950 -0.128 0.000 2.773 67 F HA 0.856 5.366 4.527 -0.027 0.000 0.314 67 F C -0.937 174.801 175.800 -0.103 0.000 1.160 67 F CA -0.520 57.395 58.000 -0.141 0.000 0.920 67 F CB 0.878 39.762 39.000 -0.194 0.000 1.323 67 F HN 0.927 nan 8.300 nan 0.000 0.457 68 S N 0.466 116.214 115.700 0.080 0.000 2.566 68 S HA 0.891 5.348 4.470 -0.022 0.000 0.298 68 S C -1.592 173.074 174.600 0.111 0.000 1.083 68 S CA -0.770 57.422 58.200 -0.014 0.000 0.978 68 S CB 1.818 64.943 63.200 -0.125 0.000 1.073 68 S HN 0.868 nan 8.310 nan 0.000 0.491 69 V N 2.787 122.740 119.914 0.064 0.000 2.409 69 V HA 0.520 4.627 4.120 -0.022 0.000 0.291 69 V C -0.788 175.276 176.094 -0.049 0.000 1.020 69 V CA -0.715 61.592 62.300 0.012 0.000 0.848 69 V CB 1.191 33.061 31.823 0.077 0.000 0.990 69 V HN 0.924 nan 8.190 nan 0.000 0.430 70 N N 3.896 122.485 118.700 -0.184 0.000 2.314 70 N HA 0.533 5.259 4.740 -0.022 0.000 0.294 70 N C -1.425 173.933 175.510 -0.253 0.000 1.029 70 N CA -0.355 52.619 53.050 -0.127 0.000 0.845 70 N CB 2.476 40.859 38.487 -0.174 0.000 1.321 70 N HN 0.439 nan 8.380 nan 0.000 0.481 71 F N 3.086 122.999 119.950 -0.063 0.000 2.308 71 F HA 0.341 4.897 4.527 0.048 0.000 0.370 71 F C -1.677 174.062 175.800 -0.101 0.000 1.100 71 F CA -1.790 56.172 58.000 -0.063 0.000 1.108 71 F CB 1.285 40.260 39.000 -0.042 0.000 1.293 71 F HN 0.188 nan 8.300 nan 0.000 0.478 72 P HA 0.084 nan 4.420 nan 0.000 0.274 72 P C -0.946 176.329 177.300 -0.042 0.000 1.231 72 P CA -0.203 62.816 63.100 -0.135 0.000 0.790 72 P CB 0.729 32.292 31.700 -0.228 0.000 0.951 73 Y N -1.065 119.225 120.300 -0.016 0.000 2.334 73 Y HA 0.329 4.850 4.550 -0.048 0.000 0.325 73 Y C 1.941 177.837 175.900 -0.005 0.000 1.308 73 Y CA -0.507 57.594 58.100 0.001 0.000 1.389 73 Y CB -0.643 37.830 38.460 0.021 0.000 1.328 73 Y HN 0.422 nan 8.280 nan 0.000 0.532 74 S N -0.061 115.742 115.700 0.171 0.000 2.383 74 S HA -0.164 4.293 4.470 -0.022 0.000 0.229 74 S C 1.884 176.486 174.600 0.004 0.000 1.030 74 S CA 0.979 59.207 58.200 0.047 0.000 1.002 74 S CB -1.488 61.762 63.200 0.083 0.000 0.829 74 S HN 1.043 nan 8.310 nan 0.000 0.467 75 G N 0.870 109.762 108.800 0.152 0.000 2.535 75 G HA2 0.019 3.965 3.960 -0.022 0.000 0.218 75 G HA3 0.019 3.965 3.960 -0.022 0.000 0.218 75 G C 1.196 176.048 174.900 -0.081 0.000 1.122 75 G CA 0.558 45.723 45.100 0.108 0.000 0.769 75 G HN 0.603 nan 8.290 nan 0.000 0.549 76 M N 1.203 120.607 119.600 -0.327 0.000 2.505 76 M HA 0.118 4.585 4.480 -0.022 0.000 0.230 76 M C 2.360 178.541 176.300 -0.200 0.000 1.153 76 M CA -0.239 54.881 55.300 -0.300 0.000 0.997 76 M CB 0.499 32.812 32.600 -0.477 0.000 1.606 76 M HN 0.153 nan 8.290 nan 0.000 0.481 77 V N -0.988 118.795 119.914 -0.218 0.000 2.277 77 V HA -0.350 3.757 4.120 -0.022 0.000 0.253 77 V C 2.064 178.043 176.094 -0.192 0.000 1.067 77 V CA 2.010 64.126 62.300 -0.306 0.000 1.047 77 V CB -0.913 30.718 31.823 -0.320 0.000 0.649 77 V HN 0.474 nan 8.190 nan 0.000 0.447 78 K N 0.263 120.606 120.400 -0.095 0.000 2.001 78 K HA -0.124 4.183 4.320 -0.022 0.000 0.208 78 K C 2.429 179.042 176.600 0.022 0.000 1.048 78 K CA 1.880 58.149 56.287 -0.031 0.000 0.932 78 K CB -0.344 32.131 32.500 -0.042 0.000 0.715 78 K HN 0.488 nan 8.250 nan 0.000 0.437 79 K N 0.342 120.752 120.400 0.015 0.000 2.063 79 K HA -0.138 4.169 4.320 -0.022 0.000 0.208 79 K C 2.237 178.963 176.600 0.211 0.000 1.048 79 K CA 1.856 58.195 56.287 0.087 0.000 0.928 79 K CB -0.225 32.331 32.500 0.092 0.000 0.713 79 K HN 0.182 nan 8.250 nan 0.000 0.442 80 T N 0.979 115.611 114.554 0.131 0.000 2.622 80 T HA -0.195 4.142 4.350 -0.022 0.000 0.266 80 T C 1.514 176.271 174.700 0.094 0.000 1.047 80 T CA 1.924 64.074 62.100 0.084 0.000 1.159 80 T CB -0.433 68.391 68.868 -0.073 0.000 0.863 80 T HN 0.292 nan 8.240 nan 0.000 0.422 81 D N -0.277 120.178 120.400 0.092 0.000 2.123 81 D HA -0.127 4.500 4.640 -0.022 0.000 0.196 81 D C 1.796 178.171 176.300 0.125 0.000 0.992 81 D CA 0.787 54.884 54.000 0.162 0.000 0.833 81 D CB -0.283 40.640 40.800 0.206 0.000 0.954 81 D HN 0.424 nan 8.370 nan 0.000 0.455 82 Y N 0.450 120.754 120.300 0.008 0.000 2.207 82 Y HA -0.254 4.281 4.550 -0.025 0.000 0.287 82 Y C 2.150 178.038 175.900 -0.020 0.000 1.156 82 Y CA 1.226 59.315 58.100 -0.019 0.000 1.182 82 Y CB -0.569 37.863 38.460 -0.047 0.000 0.979 82 Y HN 0.110 nan 8.280 nan 0.000 0.521 83 C N 0.043 119.307 119.300 -0.059 0.000 2.437 83 C HA 0.027 4.473 4.460 -0.022 0.000 0.283 83 C C 2.590 177.489 174.990 -0.151 0.000 1.424 83 C CA 1.245 60.189 59.018 -0.125 0.000 1.782 83 C CB -1.632 26.145 27.740 0.062 0.000 1.833 83 C HN 0.777 nan 8.230 nan 0.000 0.532 84 G N -1.054 107.683 108.800 -0.104 0.000 3.189 84 G HA2 0.267 4.214 3.960 -0.022 0.000 0.225 84 G HA3 0.267 4.214 3.960 -0.022 0.000 0.225 84 G C 1.153 175.971 174.900 -0.137 0.000 1.159 84 G CA 0.110 45.136 45.100 -0.122 0.000 0.763 84 G HN 0.505 nan 8.290 nan 0.000 0.549 85 L N -0.340 120.783 121.223 -0.167 0.000 2.685 85 L HA 0.305 4.631 4.340 -0.022 0.000 0.235 85 L C -0.020 176.736 176.870 -0.191 0.000 1.070 85 L CA 0.247 55.003 54.840 -0.140 0.000 0.888 85 L CB 0.996 43.011 42.059 -0.073 0.000 1.203 85 L HN -0.076 nan 8.230 nan 0.000 0.499 86 V N -0.908 118.816 119.914 -0.318 0.000 2.769 86 V HA 0.365 4.472 4.120 -0.022 0.000 0.312 86 V C -0.173 175.770 176.094 -0.253 0.000 1.061 86 V CA -0.675 61.441 62.300 -0.307 0.000 0.931 86 V CB 1.927 33.471 31.823 -0.465 0.000 1.010 86 V HN 0.045 nan 8.190 nan 0.000 0.433 87 S N 2.103 117.694 115.700 -0.181 0.000 2.541 87 S HA 0.509 4.966 4.470 -0.022 0.000 0.283 87 S C 1.321 175.796 174.600 -0.209 0.000 1.196 87 S CA 0.164 58.275 58.200 -0.148 0.000 1.062 87 S CB 1.472 64.623 63.200 -0.080 0.000 1.009 87 S HN 1.092 nan 8.310 nan 0.000 0.502 88 G N 2.191 110.868 108.800 -0.205 0.000 2.498 88 G HA2 -0.147 3.800 3.960 -0.022 0.000 0.219 88 G HA3 -0.147 3.800 3.960 -0.022 0.000 0.219 88 G C 1.103 175.440 174.900 -0.938 0.000 1.119 88 G CA 0.798 45.684 45.100 -0.357 0.000 0.766 88 G HN 0.891 nan 8.290 nan 0.000 0.552 89 E N 0.408 120.011 120.200 -0.996 0.000 2.110 89 E HA -0.149 4.188 4.350 -0.022 0.000 0.193 89 E C 2.070 178.435 176.600 -0.393 0.000 0.988 89 E CA 1.158 57.078 56.400 -0.800 0.000 0.804 89 E CB -0.080 29.439 29.700 -0.302 0.000 0.745 89 E HN 0.430 nan 8.360 nan 0.000 0.458 90 K N -0.575 119.660 120.400 -0.275 0.000 2.387 90 K HA 0.193 4.500 4.320 -0.022 0.000 0.197 90 K C -0.273 176.246 176.600 -0.135 0.000 1.127 90 K CA 0.116 56.306 56.287 -0.161 0.000 0.950 90 K CB 1.752 34.187 32.500 -0.109 0.000 1.017 90 K HN -0.090 nan 8.250 nan 0.000 0.519 91 V N 2.598 122.420 119.914 -0.154 0.000 2.483 91 V HA 0.102 4.209 4.120 -0.022 0.000 0.297 91 V C -0.983 175.055 176.094 -0.094 0.000 1.027 91 V CA -1.107 61.134 62.300 -0.097 0.000 0.855 91 V CB 1.649 33.427 31.823 -0.075 0.000 0.995 91 V HN 0.114 nan 8.190 nan 0.000 0.424 92 D N 4.054 124.423 120.400 -0.052 0.000 2.389 92 D HA 0.078 4.705 4.640 -0.022 0.000 0.263 92 D C 0.844 177.141 176.300 -0.005 0.000 1.255 92 D CA 0.458 54.442 54.000 -0.026 0.000 0.914 92 D CB 0.889 41.683 40.800 -0.009 0.000 1.116 92 D HN 0.502 nan 8.370 nan 0.000 0.502 93 K N 1.187 121.585 120.400 -0.003 0.000 2.374 93 K HA -0.008 4.299 4.320 -0.022 0.000 0.196 93 K C 1.830 178.450 176.600 0.034 0.000 1.023 93 K CA 0.078 56.372 56.287 0.012 0.000 1.103 93 K CB 0.348 32.848 32.500 0.000 0.000 0.848 93 K HN 0.361 nan 8.250 nan 0.000 0.528 94 S N -0.112 115.614 115.700 0.044 0.000 2.442 94 S HA -0.099 4.357 4.470 -0.022 0.000 0.236 94 S C 1.799 176.429 174.600 0.050 0.000 1.007 94 S CA 1.105 59.343 58.200 0.063 0.000 0.965 94 S CB -0.147 63.094 63.200 0.069 0.000 0.773 94 S HN 0.335 nan 8.310 nan 0.000 0.504 95 G N 0.202 109.009 108.800 0.012 0.000 3.126 95 G HA2 0.321 4.268 3.960 -0.022 0.000 0.224 95 G HA3 0.321 4.268 3.960 -0.022 0.000 0.224 95 G C 1.068 175.924 174.900 -0.074 0.000 1.142 95 G CA -0.201 44.894 45.100 -0.009 0.000 0.759 95 G HN 0.417 nan 8.290 nan 0.000 0.550 96 L N -0.480 120.641 121.223 -0.169 0.000 2.093 96 L HA 0.259 4.586 4.340 -0.022 0.000 0.208 96 L C 0.359 176.897 176.870 -0.553 0.000 1.085 96 L CA 1.088 55.660 54.840 -0.447 0.000 0.755 96 L CB -0.103 41.531 42.059 -0.708 0.000 0.904 96 L HN 0.130 nan 8.230 nan 0.000 0.435 97 F N -1.112 118.849 119.950 0.018 0.000 2.618 97 F HA 0.308 4.827 4.527 -0.013 0.000 0.332 97 F C 0.353 176.168 175.800 0.026 0.000 1.061 97 F CA -1.057 56.954 58.000 0.017 0.000 0.974 97 F CB 0.954 39.959 39.000 0.008 0.000 1.310 97 F HN -0.267 nan 8.300 nan 0.000 0.491 98 E N 1.261 121.613 120.200 0.254 0.000 2.217 98 E HA 0.322 4.658 4.350 -0.022 0.000 0.279 98 E C -1.108 175.598 176.600 0.175 0.000 1.068 98 E CA -0.331 56.171 56.400 0.170 0.000 0.882 98 E CB 1.334 31.116 29.700 0.137 0.000 1.039 98 E HN 0.197 nan 8.360 nan 0.000 0.418 99 V N 5.377 125.368 119.914 0.128 0.000 2.427 99 V HA 0.401 4.508 4.120 -0.022 0.000 0.286 99 V C -0.305 175.834 176.094 0.075 0.000 1.034 99 V CA -0.613 61.707 62.300 0.033 0.000 0.893 99 V CB 0.333 32.124 31.823 -0.053 0.000 0.982 99 V HN 0.495 nan 8.190 nan 0.000 0.452 100 F N 3.720 123.545 119.950 -0.209 0.000 2.563 100 F HA 0.855 5.365 4.527 -0.029 0.000 0.316 100 F C -1.278 174.312 175.800 -0.350 0.000 1.076 100 F CA -1.136 56.758 58.000 -0.175 0.000 0.921 100 F CB 1.320 40.235 39.000 -0.141 0.000 1.209 100 F HN 0.348 nan 8.300 nan 0.000 0.462 101 Y N 1.046 121.266 120.300 -0.133 0.000 2.602 101 Y HA 0.813 5.353 4.550 -0.018 0.000 0.330 101 Y C 0.703 176.532 175.900 -0.119 0.000 1.114 101 Y CA -0.351 57.622 58.100 -0.212 0.000 1.182 101 Y CB 1.979 40.383 38.460 -0.092 0.000 1.305 101 Y HN 0.960 nan 8.280 nan 0.000 0.502 102 G N -0.334 108.511 108.800 0.075 0.000 3.247 102 G HA2 0.233 4.180 3.960 -0.022 0.000 0.199 102 G HA3 0.233 4.180 3.960 -0.022 0.000 0.199 102 G C -0.045 174.949 174.900 0.157 0.000 1.172 102 G CA -0.594 44.590 45.100 0.141 0.000 0.844 102 G HN 0.596 nan 8.290 nan 0.000 0.619 103 E N -0.376 119.934 120.200 0.183 0.000 2.153 103 E HA -0.050 4.287 4.350 -0.022 0.000 0.194 103 E C 2.290 178.928 176.600 0.064 0.000 0.988 103 E CA 0.672 57.139 56.400 0.111 0.000 0.811 103 E CB -0.110 29.648 29.700 0.098 0.000 0.746 103 E HN 0.267 nan 8.360 nan 0.000 0.466 104 L N 0.121 121.378 121.223 0.058 0.000 2.492 104 L HA 0.005 4.332 4.340 -0.022 0.000 0.223 104 L C 0.894 177.778 176.870 0.022 0.000 1.132 104 L CA 0.310 55.164 54.840 0.023 0.000 0.850 104 L CB -0.041 42.016 42.059 -0.003 0.000 0.966 104 L HN 0.065 nan 8.230 nan 0.000 0.454 105 K N -1.973 118.457 120.400 0.049 0.000 3.575 105 K HA -0.282 4.024 4.320 -0.022 0.000 0.272 105 K C 1.357 177.921 176.600 -0.058 0.000 1.019 105 K CA 1.858 58.140 56.287 -0.008 0.000 1.123 105 K CB -1.649 30.819 32.500 -0.054 0.000 1.364 105 K HN 0.345 nan 8.250 nan 0.000 0.482 106 T N -0.919 113.673 114.554 0.062 0.000 3.058 106 T HA 0.431 4.768 4.350 -0.022 0.000 0.278 106 T C -0.441 174.384 174.700 0.208 0.000 0.974 106 T CA 0.545 62.683 62.100 0.064 0.000 0.893 106 T CB 0.297 69.156 68.868 -0.014 0.000 1.138 106 T HN 0.365 nan 8.240 nan 0.000 0.529 107 A N 3.875 126.809 122.820 0.190 0.000 2.280 107 A HA 0.688 4.995 4.320 -0.022 0.000 0.320 107 A C -2.784 174.691 177.584 -0.181 0.000 1.366 107 A CA -1.691 50.363 52.037 0.029 0.000 0.938 107 A CB 0.517 19.477 19.000 -0.066 0.000 1.157 107 A HN 0.275 nan 8.150 nan 0.000 0.536 108 P HA 0.293 nan 4.420 nan 0.000 0.276 108 P C -0.555 176.376 177.300 -0.614 0.000 1.235 108 P CA 0.267 62.867 63.100 -0.834 0.000 0.772 108 P CB 0.850 32.261 31.700 -0.481 0.000 0.871 109 M N 2.954 122.040 119.600 -0.856 0.000 2.664 109 M HA 0.473 4.940 4.480 -0.022 0.000 0.314 109 M C 0.107 176.093 176.300 -0.522 0.000 1.200 109 M CA -0.972 53.863 55.300 -0.775 0.000 0.916 109 M CB 2.070 33.907 32.600 -1.272 0.000 1.717 109 M HN 0.155 nan 8.290 nan 0.000 0.470 110 I N 1.599 122.031 120.570 -0.230 0.000 2.312 110 I HA 0.203 4.360 4.170 -0.022 0.000 0.290 110 I C 0.791 177.016 176.117 0.179 0.000 1.008 110 I CA -0.348 60.900 61.300 -0.087 0.000 1.226 110 I CB 1.293 39.058 38.000 -0.391 0.000 1.371 110 I HN 0.734 nan 8.210 nan 0.000 0.468 111 K N 3.549 124.107 120.400 0.263 0.000 2.103 111 K HA -0.188 4.119 4.320 -0.022 0.000 0.207 111 K C 1.280 177.953 176.600 0.122 0.000 1.048 111 K CA 1.629 58.023 56.287 0.178 0.000 0.930 111 K CB 0.078 32.637 32.500 0.098 0.000 0.716 111 K HN 0.554 nan 8.250 nan 0.000 0.444 112 E N 0.013 120.285 120.200 0.121 0.000 2.285 112 E HA -0.041 4.296 4.350 -0.022 0.000 0.194 112 E C 0.374 177.081 176.600 0.178 0.000 0.997 112 E CA 0.231 56.735 56.400 0.172 0.000 0.845 112 E CB -0.004 29.809 29.700 0.188 0.000 0.782 112 E HN 0.174 nan 8.360 nan 0.000 0.491 113 C N 1.495 120.823 119.300 0.047 0.000 2.679 113 C HA 0.008 4.454 4.460 -0.022 0.000 0.417 113 C C 2.328 177.345 174.990 0.044 0.000 1.302 113 C CA 0.488 59.521 59.018 0.024 0.000 1.973 113 C CB 0.565 28.277 27.740 -0.047 0.000 2.715 113 C HN 0.559 nan 8.230 nan 0.000 0.628 114 T N -0.116 114.390 114.554 -0.079 0.000 3.023 114 T HA 0.064 4.401 4.350 -0.022 0.000 0.266 114 T C 0.041 174.595 174.700 -0.242 0.000 1.093 114 T CA 0.718 62.508 62.100 -0.517 0.000 1.129 114 T CB -0.058 68.259 68.868 -0.918 0.000 0.899 114 T HN 0.529 nan 8.240 nan 0.000 0.491 115 L N 1.126 122.356 121.223 0.012 0.000 2.526 115 L HA 0.582 4.909 4.340 -0.022 0.000 0.263 115 L C -2.384 174.653 176.870 0.279 0.000 0.943 115 L CA -0.778 54.130 54.840 0.114 0.000 0.859 115 L CB 2.121 44.144 42.059 -0.060 0.000 1.313 115 L HN 0.120 nan 8.230 nan 0.000 0.406 116 N N 5.439 124.312 118.700 0.288 0.000 2.399 116 N HA 0.699 5.426 4.740 -0.022 0.000 0.284 116 N C -1.582 174.098 175.510 0.283 0.000 1.025 116 N CA -0.527 52.687 53.050 0.272 0.000 0.885 116 N CB 2.046 40.686 38.487 0.255 0.000 1.339 116 N HN 0.471 nan 8.380 nan 0.000 0.487 117 L N 1.030 122.371 121.223 0.198 0.000 2.280 117 L HA 0.428 4.755 4.340 -0.022 0.000 0.287 117 L C 0.156 177.043 176.870 0.028 0.000 1.023 117 L CA -0.617 54.299 54.840 0.128 0.000 0.819 117 L CB 1.298 43.439 42.059 0.137 0.000 1.212 117 L HN 0.575 nan 8.230 nan 0.000 0.420 118 E N 3.157 123.378 120.200 0.034 0.000 2.130 118 E HA 0.373 4.710 4.350 -0.022 0.000 0.284 118 E C -1.384 175.109 176.600 -0.178 0.000 1.018 118 E CA -0.538 55.832 56.400 -0.049 0.000 0.817 118 E CB 1.060 30.827 29.700 0.111 0.000 1.078 118 E HN 0.628 nan 8.360 nan 0.000 0.396 119 C N 4.732 123.788 119.300 -0.407 0.000 2.455 119 C HA 0.505 4.952 4.460 -0.022 0.000 0.320 119 C C -0.090 174.593 174.990 -0.512 0.000 1.226 119 C CA -0.921 57.749 59.018 -0.579 0.000 1.569 119 C CB 1.138 28.214 27.740 -1.106 0.000 2.200 119 C HN 0.731 nan 8.230 nan 0.000 0.491 120 R N 1.933 122.263 120.500 -0.283 0.000 2.255 120 R HA 0.482 4.809 4.340 -0.022 0.000 0.326 120 R C -0.838 175.420 176.300 -0.070 0.000 0.986 120 R CA -0.243 55.767 56.100 -0.151 0.000 0.847 120 R CB 1.103 31.358 30.300 -0.076 0.000 1.111 120 R HN 0.700 nan 8.270 nan 0.000 0.452 121 V N 5.827 125.745 119.914 0.007 0.000 2.557 121 V HA -0.070 4.036 4.120 -0.022 0.000 0.301 121 V C 1.252 177.402 176.094 0.093 0.000 1.026 121 V CA 0.357 62.736 62.300 0.133 0.000 1.137 121 V CB 1.221 33.138 31.823 0.157 0.000 0.917 121 V HN 0.673 nan 8.190 nan 0.000 0.484 122 V N 3.594 123.578 119.914 0.117 0.000 2.690 122 V HA 0.209 4.316 4.120 -0.022 0.000 0.240 122 V C 0.689 176.843 176.094 0.100 0.000 1.078 122 V CA 0.782 63.136 62.300 0.089 0.000 1.102 122 V CB 0.283 32.156 31.823 0.082 0.000 0.800 122 V HN 0.929 nan 8.190 nan 0.000 0.479 123 E N -0.584 119.697 120.200 0.134 0.000 2.304 123 E HA 0.352 4.688 4.350 -0.022 0.000 0.277 123 E C -1.389 175.302 176.600 0.153 0.000 0.898 123 E CA -0.352 56.121 56.400 0.121 0.000 0.764 123 E CB 2.144 31.907 29.700 0.104 0.000 1.216 123 E HN 0.191 nan 8.360 nan 0.000 0.419 124 T N 4.654 119.279 114.554 0.118 0.000 2.738 124 T HA 0.360 4.696 4.350 -0.022 0.000 0.298 124 T C -0.098 174.591 174.700 -0.020 0.000 0.962 124 T CA -0.413 61.719 62.100 0.053 0.000 0.972 124 T CB 0.006 68.901 68.868 0.046 0.000 0.928 124 T HN 0.280 nan 8.240 nan 0.000 0.474 125 L N 3.267 124.468 121.223 -0.037 0.000 2.312 125 L HA 0.523 4.850 4.340 -0.022 0.000 0.281 125 L C 0.589 177.251 176.870 -0.347 0.000 1.070 125 L CA -0.662 54.069 54.840 -0.181 0.000 0.805 125 L CB 1.059 43.080 42.059 -0.064 0.000 1.174 125 L HN 0.567 nan 8.230 nan 0.000 0.434 126 E N 2.733 122.603 120.200 -0.550 0.000 2.158 126 E HA 0.556 4.893 4.350 -0.022 0.000 0.271 126 E C -1.515 174.577 176.600 -0.847 0.000 0.911 126 E CA -0.493 55.602 56.400 -0.509 0.000 0.767 126 E CB 1.181 30.756 29.700 -0.210 0.000 1.120 126 E HN 0.339 nan 8.360 nan 0.000 0.405 127 F N 3.166 123.017 119.950 -0.164 0.000 2.639 127 F HA 0.397 4.910 4.527 -0.022 0.000 0.339 127 F C -1.515 174.185 175.800 -0.166 0.000 1.071 127 F CA -2.017 55.906 58.000 -0.128 0.000 0.994 127 F CB 0.962 39.905 39.000 -0.094 0.000 1.341 127 F HN 0.402 nan 8.300 nan 0.000 0.498 128 P HA -0.167 nan 4.420 nan 0.000 0.216 128 P C 1.060 178.322 177.300 -0.063 0.000 1.157 128 P CA 2.505 65.597 63.100 -0.013 0.000 0.880 128 P CB -0.084 31.620 31.700 0.008 0.000 0.791 129 T N -7.506 107.025 114.554 -0.040 0.000 3.010 129 T HA 0.255 4.592 4.350 -0.022 0.000 0.257 129 T C 0.380 175.012 174.700 -0.113 0.000 1.020 129 T CA -0.312 61.745 62.100 -0.070 0.000 0.938 129 T CB -0.312 68.541 68.868 -0.024 0.000 1.049 129 T HN -0.018 nan 8.240 nan 0.000 0.522 130 N N -0.090 118.549 118.700 -0.102 0.000 2.329 130 N HA 0.552 5.279 4.740 -0.022 0.000 0.282 130 N C -1.918 173.456 175.510 -0.227 0.000 1.198 130 N CA -0.769 52.236 53.050 -0.075 0.000 0.790 130 N CB 1.285 39.883 38.487 0.184 0.000 1.579 130 N HN 0.147 nan 8.380 nan 0.000 0.475 131 Y N 0.116 120.396 120.300 -0.033 0.000 2.335 131 Y HA 0.502 5.038 4.550 -0.023 0.000 0.323 131 Y C -0.549 175.327 175.900 -0.041 0.000 1.224 131 Y CA -0.469 57.493 58.100 -0.230 0.000 1.241 131 Y CB 0.928 38.929 38.460 -0.765 0.000 1.235 131 Y HN 0.440 nan 8.280 nan 0.000 0.492 132 F N 3.369 123.302 119.950 -0.029 0.000 2.430 132 F HA 0.455 4.968 4.527 -0.025 0.000 0.362 132 F C -1.446 174.315 175.800 -0.064 0.000 1.103 132 F CA -1.464 56.573 58.000 0.063 0.000 1.045 132 F CB 0.139 39.320 39.000 0.301 0.000 1.276 132 F HN 0.297 nan 8.300 nan 0.000 0.444 133 F N 5.711 125.555 119.950 -0.177 0.000 2.413 133 F HA 0.347 4.860 4.527 -0.024 0.000 0.359 133 F C 0.072 175.772 175.800 -0.167 0.000 1.122 133 F CA -0.720 57.181 58.000 -0.165 0.000 1.160 133 F CB 0.634 39.439 39.000 -0.326 0.000 1.146 133 F HN -0.008 nan 8.300 nan 0.000 0.514 134 V N 3.699 123.723 119.914 0.185 0.000 2.432 134 V HA 0.569 4.676 4.120 -0.022 0.000 0.271 134 V C 0.519 176.771 176.094 0.263 0.000 1.046 134 V CA -0.475 61.941 62.300 0.193 0.000 0.945 134 V CB 0.831 32.778 31.823 0.207 0.000 0.992 134 V HN 0.862 nan 8.190 nan 0.000 0.471 135 G N 3.216 112.184 108.800 0.281 0.000 2.542 135 G HA2 0.556 4.502 3.960 -0.022 0.000 0.311 135 G HA3 0.556 4.502 3.960 -0.022 0.000 0.311 135 G C -0.916 174.004 174.900 0.034 0.000 1.298 135 G CA -0.507 44.680 45.100 0.145 0.000 0.973 135 G HN 0.663 nan 8.290 nan 0.000 0.487 136 E N 1.694 121.885 120.200 -0.015 0.000 2.289 136 E HA 0.202 4.539 4.350 -0.022 0.000 0.278 136 E C -0.048 176.508 176.600 -0.074 0.000 1.032 136 E CA -0.468 55.920 56.400 -0.021 0.000 0.854 136 E CB 0.692 30.385 29.700 -0.011 0.000 1.046 136 E HN 0.329 nan 8.360 nan 0.000 0.409 137 I N 6.946 127.489 120.570 -0.045 0.000 2.406 137 I HA 0.012 4.168 4.170 -0.022 0.000 0.293 137 I C 1.135 177.221 176.117 -0.052 0.000 1.101 137 I CA 0.006 61.272 61.300 -0.057 0.000 1.334 137 I CB 0.168 38.158 38.000 -0.017 0.000 1.421 137 I HN 0.619 nan 8.210 nan 0.000 0.513 138 I N 3.727 124.257 120.570 -0.066 0.000 2.867 138 I HA 0.444 4.600 4.170 -0.022 0.000 0.265 138 I C 0.898 176.979 176.117 -0.059 0.000 1.162 138 I CA 0.494 61.764 61.300 -0.050 0.000 1.471 138 I CB 0.102 38.076 38.000 -0.042 0.000 1.123 138 I HN 0.428 nan 8.210 nan 0.000 0.440 139 A N 0.736 123.514 122.820 -0.071 0.000 2.520 139 A HA 0.914 5.221 4.320 -0.022 0.000 0.298 139 A C -0.968 176.490 177.584 -0.211 0.000 1.051 139 A CA -0.104 51.826 52.037 -0.179 0.000 0.690 139 A CB 1.147 20.034 19.000 -0.188 0.000 1.281 139 A HN 0.492 nan 8.150 nan 0.000 0.402 140 A N 1.011 123.620 122.820 -0.352 0.000 2.371 140 A HA 0.814 5.121 4.320 -0.022 0.000 0.311 140 A C -1.622 175.742 177.584 -0.367 0.000 1.068 140 A CA -0.374 51.540 52.037 -0.205 0.000 0.744 140 A CB 0.765 19.720 19.000 -0.075 0.000 1.239 140 A HN 0.887 nan 8.150 nan 0.000 0.435 141 Y N 0.770 121.134 120.300 0.107 0.000 2.391 141 Y HA 0.726 5.259 4.550 -0.028 0.000 0.341 141 Y C 0.741 176.707 175.900 0.110 0.000 0.965 141 Y CA -0.282 57.894 58.100 0.126 0.000 1.067 141 Y CB 2.516 41.115 38.460 0.231 0.000 1.199 141 Y HN 0.758 nan 8.280 nan 0.000 0.450 142 S N 1.172 117.006 115.700 0.223 0.000 3.144 142 S HA 0.684 5.141 4.470 -0.022 0.000 0.325 142 S C -1.506 173.214 174.600 0.201 0.000 1.161 142 S CA -0.723 57.600 58.200 0.206 0.000 0.920 142 S CB 1.359 64.657 63.200 0.164 0.000 1.340 142 S HN 0.686 nan 8.310 nan 0.000 0.681 143 E N 0.472 120.826 120.200 0.258 0.000 2.393 143 E HA 0.301 4.638 4.350 -0.022 0.000 0.273 143 E C -0.104 176.523 176.600 0.046 0.000 0.918 143 E CA -0.749 55.728 56.400 0.127 0.000 0.773 143 E CB 1.429 31.188 29.700 0.098 0.000 1.275 143 E HN 0.622 nan 8.360 nan 0.000 0.451 144 E N 1.630 121.813 120.200 -0.028 0.000 2.130 144 E HA -0.267 4.070 4.350 -0.022 0.000 0.196 144 E C 1.508 178.047 176.600 -0.103 0.000 0.998 144 E CA 1.837 58.209 56.400 -0.046 0.000 0.806 144 E CB 0.172 29.843 29.700 -0.050 0.000 0.738 144 E HN 0.641 nan 8.360 nan 0.000 0.459 145 Q N -1.481 118.174 119.800 -0.242 0.000 2.515 145 Q HA -0.107 4.220 4.340 -0.022 0.000 0.212 145 Q C 0.785 176.533 176.000 -0.419 0.000 0.970 145 Q CA 1.135 56.718 55.803 -0.367 0.000 0.941 145 Q CB -0.312 28.121 28.738 -0.510 0.000 0.998 145 Q HN 0.399 nan 8.270 nan 0.000 0.518 146 Y N 0.078 120.369 120.300 -0.015 0.000 2.481 146 Y HA 0.373 4.927 4.550 0.007 0.000 0.247 146 Y C 0.089 175.981 175.900 -0.012 0.000 1.151 146 Y CA -0.835 57.258 58.100 -0.012 0.000 1.238 146 Y CB 0.956 39.415 38.460 -0.002 0.000 1.179 146 Y HN 0.002 nan 8.280 nan 0.000 0.524 147 L N 1.400 122.675 121.223 0.086 0.000 2.334 147 L HA 0.552 4.878 4.340 -0.022 0.000 0.276 147 L C -0.692 176.193 176.870 0.026 0.000 1.014 147 L CA -0.785 54.087 54.840 0.054 0.000 0.815 147 L CB 2.265 44.347 42.059 0.039 0.000 1.268 147 L HN -0.015 nan 8.230 nan 0.000 0.428 148 I N 2.433 123.017 120.570 0.024 0.000 2.418 148 I HA 0.183 4.340 4.170 -0.022 0.000 0.287 148 I C -0.275 175.848 176.117 0.011 0.000 1.008 148 I CA -0.496 60.812 61.300 0.013 0.000 1.104 148 I CB 1.695 39.705 38.000 0.016 0.000 1.264 148 I HN 0.729 nan 8.210 nan 0.000 0.438 149 Q N 4.583 124.386 119.800 0.005 0.000 2.435 149 Q HA -0.263 4.064 4.340 -0.022 0.000 0.312 149 Q C 1.061 177.064 176.000 0.005 0.000 1.333 149 Q CA 0.835 56.640 55.803 0.004 0.000 0.883 149 Q CB -1.288 27.452 28.738 0.004 0.000 1.170 149 Q HN 1.265 nan 8.270 nan 0.000 0.443 150 G N -0.787 108.016 108.800 0.005 0.000 2.205 150 G HA2 -0.333 3.614 3.960 -0.022 0.000 0.261 150 G HA3 -0.333 3.614 3.960 -0.022 0.000 0.261 150 G C 0.021 174.926 174.900 0.008 0.000 0.980 150 G CA 0.900 46.003 45.100 0.005 0.000 0.632 150 G HN 0.332 nan 8.290 nan 0.000 0.533 151 K N 0.719 121.126 120.400 0.011 0.000 2.316 151 K HA 0.625 4.932 4.320 -0.022 0.000 0.251 151 K C -2.681 173.928 176.600 0.015 0.000 0.934 151 K CA -2.307 53.985 56.287 0.008 0.000 0.802 151 K CB 2.008 34.511 32.500 0.006 0.000 1.171 151 K HN -0.078 nan 8.250 nan 0.000 0.426 152 P HA -0.105 nan 4.420 nan 0.000 0.263 152 P C -1.064 176.242 177.300 0.010 0.000 1.175 152 P CA 0.253 63.355 63.100 0.003 0.000 0.761 152 P CB 0.358 32.020 31.700 -0.063 0.000 0.794 153 D N 2.359 122.782 120.400 0.038 0.000 2.344 153 D HA 0.181 4.808 4.640 -0.022 0.000 0.239 153 D C 0.973 177.299 176.300 0.043 0.000 1.064 153 D CA -0.461 53.565 54.000 0.043 0.000 0.829 153 D CB 0.404 41.237 40.800 0.055 0.000 1.129 153 D HN 0.193 nan 8.370 nan 0.000 0.506 154 I N 3.432 124.021 120.570 0.032 0.000 2.361 154 I HA -0.204 3.953 4.170 -0.022 0.000 0.251 154 I C 1.617 177.770 176.117 0.061 0.000 1.133 154 I CA 0.934 62.252 61.300 0.030 0.000 1.413 154 I CB 0.198 38.217 38.000 0.030 0.000 1.073 154 I HN 0.416 nan 8.210 nan 0.000 0.424 155 K N 0.616 121.060 120.400 0.073 0.000 2.103 155 K HA -0.149 4.157 4.320 -0.022 0.000 0.204 155 K C 2.018 178.671 176.600 0.088 0.000 1.052 155 K CA 1.045 57.380 56.287 0.079 0.000 0.945 155 K CB -0.185 32.358 32.500 0.072 0.000 0.722 155 K HN 0.364 nan 8.250 nan 0.000 0.443 156 K N 0.615 121.076 120.400 0.102 0.000 2.057 156 K HA -0.004 4.303 4.320 -0.022 0.000 0.207 156 K C 2.258 179.001 176.600 0.238 0.000 1.049 156 K CA 1.329 57.709 56.287 0.156 0.000 0.931 156 K CB -0.075 32.527 32.500 0.171 0.000 0.714 156 K HN 0.058 nan 8.250 nan 0.000 0.440 157 M N 0.356 120.046 119.600 0.151 0.000 2.159 157 M HA -0.144 4.323 4.480 -0.022 0.000 0.263 157 M C 0.235 176.583 176.300 0.081 0.000 1.063 157 M CA 1.014 56.325 55.300 0.018 0.000 1.110 157 M CB -0.367 32.193 32.600 -0.066 0.000 1.374 157 M HN 0.126 nan 8.290 nan 0.000 0.411 158 D N 0.690 121.153 120.400 0.106 0.000 2.735 158 D HA -0.101 4.526 4.640 -0.022 0.000 0.235 158 D C -2.345 174.042 176.300 0.146 0.000 1.175 158 D CA 0.100 54.177 54.000 0.128 0.000 0.683 158 D CB -0.169 40.715 40.800 0.141 0.000 1.008 158 D HN 0.184 nan 8.370 nan 0.000 0.416 159 P HA 0.219 nan 4.420 nan 0.000 0.276 159 P C 0.273 177.661 177.300 0.146 0.000 1.252 159 P CA -0.588 62.605 63.100 0.154 0.000 0.802 159 P CB 0.795 32.612 31.700 0.195 0.000 1.035 160 L N 0.426 121.726 121.223 0.129 0.000 2.399 160 L HA 0.458 4.785 4.340 -0.022 0.000 0.265 160 L C 0.483 177.486 176.870 0.223 0.000 1.089 160 L CA -0.824 54.099 54.840 0.139 0.000 0.802 160 L CB 0.378 42.443 42.059 0.011 0.000 1.180 160 L HN 0.216 nan 8.230 nan 0.000 0.454 161 L N 2.083 123.490 121.223 0.306 0.000 2.333 161 L HA 0.666 4.993 4.340 -0.022 0.000 0.263 161 L C -1.092 176.032 176.870 0.422 0.000 1.014 161 L CA -0.779 54.261 54.840 0.333 0.000 0.820 161 L CB 2.251 44.507 42.059 0.328 0.000 1.352 161 L HN 0.334 nan 8.230 nan 0.000 0.421 162 L N 0.336 121.743 121.223 0.307 0.000 2.422 162 L HA 0.734 5.061 4.340 -0.022 0.000 0.264 162 L C -0.825 176.118 176.870 0.122 0.000 0.984 162 L CA 0.183 55.129 54.840 0.178 0.000 0.819 162 L CB 2.438 44.532 42.059 0.058 0.000 1.330 162 L HN 0.557 nan 8.230 nan 0.000 0.410 163 T N 5.370 119.980 114.554 0.093 0.000 2.879 163 T HA 0.723 5.060 4.350 -0.022 0.000 0.290 163 T C -0.794 173.809 174.700 -0.161 0.000 0.993 163 T CA -0.379 61.706 62.100 -0.025 0.000 0.975 163 T CB 0.604 69.612 68.868 0.234 0.000 0.981 163 T HN 0.634 nan 8.240 nan 0.000 0.439 164 M N 5.042 124.429 119.600 -0.354 0.000 2.690 164 M HA 0.436 4.903 4.480 -0.022 0.000 0.302 164 M C -1.653 174.461 176.300 -0.310 0.000 1.234 164 M CA -2.233 52.783 55.300 -0.475 0.000 0.853 164 M CB 2.696 34.723 32.600 -0.954 0.000 1.748 164 M HN 0.336 nan 8.290 nan 0.000 0.469 165 P HA -0.031 nan 4.420 nan 0.000 0.249 165 P C 0.226 177.486 177.300 -0.068 0.000 1.229 165 P CA 0.724 63.738 63.100 -0.143 0.000 0.788 165 P CB -0.215 31.489 31.700 0.007 0.000 1.072 166 D N 0.123 120.516 120.400 -0.011 0.000 2.265 166 D HA -0.186 4.441 4.640 -0.022 0.000 0.208 166 D C -0.118 176.155 176.300 -0.046 0.000 0.977 166 D CA 0.495 54.505 54.000 0.018 0.000 0.871 166 D CB -1.018 39.847 40.800 0.108 0.000 0.925 166 D HN -0.009 nan 8.370 nan 0.000 0.485 167 N N 0.069 118.699 118.700 -0.118 0.000 2.726 167 N HA -0.135 4.591 4.740 -0.022 0.000 0.253 167 N C -1.227 174.131 175.510 -0.253 0.000 1.059 167 N CA 0.760 53.687 53.050 -0.205 0.000 0.701 167 N CB -1.589 36.790 38.487 -0.179 0.000 0.899 167 N HN 0.200 nan 8.380 nan 0.000 0.548 168 S N 0.169 115.728 115.700 -0.235 0.000 2.532 168 S HA 0.633 5.090 4.470 -0.022 0.000 0.301 168 S C -0.249 174.038 174.600 -0.522 0.000 1.083 168 S CA -0.646 57.324 58.200 -0.383 0.000 1.025 168 S CB 1.624 64.610 63.200 -0.357 0.000 1.056 168 S HN 0.249 nan 8.310 nan 0.000 0.494 169 Y N 0.167 120.176 120.300 -0.486 0.000 2.419 169 Y HA 0.597 5.133 4.550 -0.023 0.000 0.328 169 Y C -0.556 174.924 175.900 -0.700 0.000 1.162 169 Y CA -0.579 57.305 58.100 -0.359 0.000 1.174 169 Y CB 1.324 39.675 38.460 -0.181 0.000 1.228 169 Y HN 0.674 nan 8.280 nan 0.000 0.473 170 W N -0.167 121.266 121.300 0.222 0.000 3.083 170 W HA 0.558 5.196 4.660 -0.037 0.000 0.333 170 W C -0.806 175.788 176.519 0.124 0.000 1.217 170 W CA -0.968 56.460 57.345 0.139 0.000 1.170 170 W CB 1.170 30.694 29.460 0.107 0.000 1.437 170 W HN 0.436 nan 8.180 nan 0.000 0.557 171 T N -2.195 112.558 114.554 0.331 0.000 2.923 171 T HA 0.701 5.038 4.350 -0.022 0.000 0.281 171 T C -0.527 174.301 174.700 0.213 0.000 0.995 171 T CA -0.808 61.428 62.100 0.227 0.000 0.985 171 T CB 1.034 69.999 68.868 0.162 0.000 1.114 171 T HN 0.258 nan 8.240 nan 0.000 0.548 172 V N 1.603 121.612 119.914 0.159 0.000 2.614 172 V HA 0.508 4.615 4.120 -0.022 0.000 0.291 172 V C 1.327 177.489 176.094 0.112 0.000 1.049 172 V CA 0.229 62.604 62.300 0.125 0.000 1.038 172 V CB 0.557 32.444 31.823 0.106 0.000 0.980 172 V HN 1.175 nan 8.190 nan 0.000 0.481 173 G N 3.189 112.044 108.800 0.092 0.000 2.829 173 G HA2 0.238 4.184 3.960 -0.022 0.000 0.173 173 G HA3 0.238 4.184 3.960 -0.022 0.000 0.173 173 G C -0.391 174.559 174.900 0.084 0.000 1.476 173 G CA -0.500 44.650 45.100 0.084 0.000 1.072 173 G HN 0.633 nan 8.290 nan 0.000 0.577 174 D N -0.710 119.737 120.400 0.078 0.000 2.339 174 D HA 0.208 4.835 4.640 -0.022 0.000 0.245 174 D C -0.239 176.136 176.300 0.125 0.000 1.115 174 D CA -0.135 53.927 54.000 0.103 0.000 0.917 174 D CB 1.002 41.857 40.800 0.090 0.000 1.192 174 D HN 0.206 nan 8.370 nan 0.000 0.428 175 Y N 0.540 120.854 120.300 0.023 0.000 2.805 175 Y HA 0.101 4.632 4.550 -0.032 0.000 0.337 175 Y C 0.679 176.588 175.900 0.015 0.000 1.252 175 Y CA 0.393 58.504 58.100 0.019 0.000 1.515 175 Y CB 0.611 39.081 38.460 0.017 0.000 1.305 175 Y HN 0.384 nan 8.280 nan 0.000 0.600 176 A N 3.549 126.189 122.820 -0.300 0.000 2.628 176 A HA 0.619 4.926 4.320 -0.022 0.000 0.267 176 A C 0.396 177.846 177.584 -0.223 0.000 1.159 176 A CA 0.452 52.393 52.037 -0.159 0.000 0.972 176 A CB -0.372 18.557 19.000 -0.117 0.000 1.211 176 A HN 1.562 nan 8.150 nan 0.000 0.576 177 G N -1.437 107.050 108.800 -0.521 0.000 2.339 177 G HA2 0.542 4.488 3.960 -0.022 0.000 0.381 177 G HA3 0.542 4.488 3.960 -0.022 0.000 0.381 177 G C -0.534 174.151 174.900 -0.359 0.000 1.400 177 G CA -0.217 44.740 45.100 -0.239 0.000 1.002 177 G HN 1.455 nan 8.290 nan 0.000 0.633 178 A N -0.072 122.738 122.820 -0.016 0.000 2.269 178 A HA 0.905 5.212 4.320 -0.022 0.000 0.302 178 A C 0.849 178.425 177.584 -0.012 0.000 1.266 178 A CA 0.857 52.920 52.037 0.043 0.000 0.894 178 A CB 0.380 19.459 19.000 0.132 0.000 1.147 178 A HN 2.443 nan 8.150 nan 0.000 0.537 179 A N 2.221 125.023 122.820 -0.031 0.000 2.371 179 A HA 0.562 4.869 4.320 -0.022 0.000 0.257 179 A C 0.748 178.331 177.584 -0.001 0.000 1.089 179 A CA -0.234 51.788 52.037 -0.025 0.000 0.794 179 A CB -0.296 18.685 19.000 -0.032 0.000 1.029 179 A HN 1.726 nan 8.150 nan 0.000 0.488 180 L N -0.476 120.747 121.223 -0.001 0.000 3.678 180 L HA -0.282 4.045 4.340 -0.022 0.000 0.425 180 L C 0.890 177.767 176.870 0.011 0.000 1.240 180 L CA 1.284 56.127 54.840 0.005 0.000 0.876 180 L CB -1.397 40.667 42.059 0.008 0.000 1.766 180 L HN 1.044 nan 8.230 nan 0.000 0.917 181 K N -1.972 118.435 120.400 0.011 0.000 3.152 181 K HA 0.099 4.406 4.320 -0.022 0.000 0.247 181 K C 1.376 177.985 176.600 0.016 0.000 2.313 181 K CA 0.837 57.135 56.287 0.018 0.000 1.484 181 K CB -0.440 32.079 32.500 0.031 0.000 2.590 181 K HN -0.040 nan 8.250 nan 0.000 0.508 182 T N 0.402 114.966 114.554 0.015 0.000 2.720 182 T HA -0.073 4.264 4.350 -0.022 0.000 0.268 182 T C 1.712 176.416 174.700 0.007 0.000 1.037 182 T CA 1.691 63.800 62.100 0.014 0.000 1.144 182 T CB -0.794 68.079 68.868 0.009 0.000 0.864 182 T HN 0.494 nan 8.240 nan 0.000 0.444 183 G N 1.589 110.391 108.800 0.002 0.000 2.462 183 G HA2 -0.209 3.737 3.960 -0.022 0.000 0.220 183 G HA3 -0.209 3.737 3.960 -0.022 0.000 0.220 183 G C 1.506 176.407 174.900 0.003 0.000 1.121 183 G CA 0.544 45.645 45.100 0.000 0.000 0.758 183 G HN 0.459 nan 8.290 nan 0.000 0.559 184 K N 0.756 121.160 120.400 0.005 0.000 2.281 184 K HA -0.067 4.240 4.320 -0.022 0.000 0.203 184 K C 2.706 179.310 176.600 0.006 0.000 1.046 184 K CA 1.103 57.394 56.287 0.006 0.000 0.938 184 K CB -0.093 32.412 32.500 0.008 0.000 0.737 184 K HN 0.243 nan 8.250 nan 0.000 0.458 185 S N 1.258 116.962 115.700 0.007 0.000 2.419 185 S HA -0.079 4.378 4.470 -0.022 0.000 0.235 185 S C 1.626 176.228 174.600 0.004 0.000 1.019 185 S CA 0.986 59.190 58.200 0.007 0.000 0.982 185 S CB -0.072 63.133 63.200 0.008 0.000 0.789 185 S HN 0.263 nan 8.310 nan 0.000 0.490 186 L N -0.028 121.197 121.223 0.003 0.000 2.585 186 L HA 0.287 4.614 4.340 -0.022 0.000 0.226 186 L C 0.512 177.382 176.870 0.001 0.000 1.113 186 L CA -0.139 54.702 54.840 0.001 0.000 0.876 186 L CB -0.258 41.801 42.059 -0.000 0.000 1.072 186 L HN 0.239 nan 8.230 nan 0.000 0.468 187 M N 0.491 120.092 119.600 0.002 0.000 2.248 187 M HA 0.073 4.540 4.480 -0.022 0.000 0.337 187 M C 0.529 176.830 176.300 0.002 0.000 1.121 187 M CA 0.671 55.972 55.300 0.002 0.000 1.155 187 M CB 0.396 32.998 32.600 0.002 0.000 1.514 187 M HN 0.104 nan 8.290 nan 0.000 0.452 188 E N 0.000 120.201 120.200 0.001 0.000 2.725 188 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 188 E CA 0.000 56.401 56.400 0.001 0.000 0.976 188 E CB 0.000 29.701 29.700 0.001 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440