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 3cjr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVXXXXXL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.419 55.300 0.199 0.000 0.988 1 M CB 0.000 32.727 32.600 0.212 0.000 1.302 2 W N 3.359 124.851 121.300 0.321 0.000 2.578 2 W HA 0.848 5.510 4.660 0.003 0.000 0.353 2 W C -0.783 175.950 176.519 0.358 0.000 1.088 2 W CA -0.662 56.892 57.345 0.348 0.000 1.235 2 W CB 1.672 31.363 29.460 0.386 0.000 1.362 2 W HN 0.574 nan 8.180 nan 0.000 0.592 3 V N 3.235 123.411 119.914 0.438 0.000 2.686 3 V HA 0.448 4.569 4.120 0.003 0.000 0.306 3 V C -2.079 173.909 176.094 -0.177 0.000 1.065 3 V CA -1.000 61.264 62.300 -0.061 0.000 0.894 3 V CB 1.417 32.996 31.823 -0.407 0.000 1.004 3 V HN 0.397 nan 8.190 nan 0.000 0.424 4 Y N 7.090 127.039 120.300 -0.586 0.000 2.334 4 Y HA 0.682 5.233 4.550 0.002 0.000 0.336 4 Y C 0.207 175.669 175.900 -0.731 0.000 0.960 4 Y CA -0.811 56.698 58.100 -0.984 0.000 1.164 4 Y CB 1.112 38.692 38.460 -1.466 0.000 1.155 4 Y HN 0.652 nan 8.280 nan 0.000 0.478 5 R N 6.334 126.171 120.500 -1.106 0.000 2.368 5 R HA 0.686 5.028 4.340 0.003 0.000 0.302 5 R C -1.443 174.318 176.300 -0.898 0.000 1.002 5 R CA -0.691 54.806 56.100 -1.005 0.000 0.929 5 R CB 1.295 30.993 30.300 -1.003 0.000 1.073 5 R HN 0.659 nan 8.270 nan 0.000 0.464 6 L N 2.342 123.208 121.223 -0.595 0.000 2.410 6 L HA 0.417 4.758 4.340 0.003 0.000 0.270 6 L C -0.499 176.239 176.870 -0.220 0.000 0.983 6 L CA -1.145 53.449 54.840 -0.411 0.000 0.822 6 L CB 2.111 43.961 42.059 -0.348 0.000 1.285 6 L HN 0.347 nan 8.230 nan 0.000 0.409 7 K N 1.858 122.159 120.400 -0.166 0.000 2.350 7 K HA 0.667 4.989 4.320 0.003 0.000 0.279 7 K C 0.126 176.688 176.600 -0.062 0.000 1.027 7 K CA 0.988 57.218 56.287 -0.095 0.000 0.969 7 K CB 0.866 33.319 32.500 -0.079 0.000 0.954 7 K HN 0.776 nan 8.250 nan 0.000 0.474 8 G N 1.310 110.086 108.800 -0.040 0.000 2.479 8 G HA2 -0.078 3.883 3.960 0.003 0.000 0.686 8 G HA3 -0.078 3.883 3.960 0.003 0.000 0.686 8 G C -0.490 174.401 174.900 -0.014 0.000 1.295 8 G CA -0.496 44.590 45.100 -0.024 0.000 0.922 8 G HN 0.864 nan 8.290 nan 0.000 0.582 9 T N -1.211 113.340 114.554 -0.005 0.000 2.824 9 T HA 0.626 4.977 4.350 0.003 0.000 0.277 9 T C 1.935 176.644 174.700 0.015 0.000 0.975 9 T CA 0.002 62.106 62.100 0.006 0.000 0.966 9 T CB 1.246 70.119 68.868 0.009 0.000 1.054 9 T HN 0.773 nan 8.240 nan 0.000 0.533 10 L N 0.601 121.843 121.223 0.031 0.000 2.046 10 L HA -0.079 4.262 4.340 0.003 0.000 0.208 10 L C 3.015 179.905 176.870 0.034 0.000 1.077 10 L CA 1.924 56.790 54.840 0.044 0.000 0.747 10 L CB -0.670 41.429 42.059 0.067 0.000 0.896 10 L HN 0.905 nan 8.230 nan 0.000 0.432 11 E N 0.307 120.524 120.200 0.028 0.000 2.106 11 E HA -0.175 4.177 4.350 0.003 0.000 0.192 11 E C 2.141 178.752 176.600 0.018 0.000 0.984 11 E CA 1.065 57.479 56.400 0.023 0.000 0.806 11 E CB -0.320 29.392 29.700 0.019 0.000 0.750 11 E HN 0.381 nan 8.360 nan 0.000 0.458 12 A N 1.439 124.268 122.820 0.014 0.000 1.969 12 A HA 0.006 4.328 4.320 0.003 0.000 0.218 12 A C 2.032 179.622 177.584 0.010 0.000 1.169 12 A CA 0.800 52.843 52.037 0.010 0.000 0.635 12 A CB -0.382 18.621 19.000 0.005 0.000 0.810 12 A HN 0.272 nan 8.150 nan 0.000 0.445 13 L N -0.423 120.804 121.223 0.007 0.000 2.791 13 L HA 0.098 4.439 4.340 0.003 0.000 0.239 13 L C 1.376 178.250 176.870 0.006 0.000 1.203 13 L CA 0.076 54.915 54.840 -0.001 0.000 1.002 13 L CB -0.035 42.011 42.059 -0.023 0.000 1.295 13 L HN 0.301 nan 8.230 nan 0.000 0.504 14 D N 1.738 122.150 120.400 0.019 0.000 2.116 14 D HA -0.167 4.474 4.640 0.003 0.000 0.193 14 D C -0.526 175.793 176.300 0.032 0.000 0.998 14 D CA 1.703 55.720 54.000 0.028 0.000 0.836 14 D CB -0.356 40.460 40.800 0.027 0.000 0.951 14 D HN 0.162 nan 8.370 nan 0.000 0.449 15 P HA -0.003 nan 4.420 nan 0.000 0.221 15 P C 1.438 178.773 177.300 0.058 0.000 1.150 15 P CA 0.979 64.107 63.100 0.047 0.000 0.800 15 P CB -0.309 31.422 31.700 0.051 0.000 0.787 16 I N -5.445 115.144 120.570 0.033 0.000 3.793 16 I HA 0.086 4.257 4.170 0.003 0.000 0.315 16 I C 1.590 177.632 176.117 -0.124 0.000 1.275 16 I CA 0.303 61.596 61.300 -0.012 0.000 1.214 16 I CB -0.633 37.339 38.000 -0.047 0.000 1.018 16 I HN -0.197 nan 8.210 nan 0.000 0.439 17 L N 1.298 122.508 121.223 -0.022 0.000 2.056 17 L HA 0.016 4.357 4.340 0.003 0.000 0.207 17 L C -0.073 176.889 176.870 0.153 0.000 1.078 17 L CA 1.353 56.218 54.840 0.041 0.000 0.749 17 L CB -1.953 40.169 42.059 0.104 0.000 0.901 17 L HN 0.250 nan 8.230 nan 0.000 0.433 18 P HA -0.121 nan 4.420 nan 0.000 0.220 18 P C 1.520 178.941 177.300 0.201 0.000 1.148 18 P CA 1.503 64.715 63.100 0.185 0.000 0.803 18 P CB -0.161 31.606 31.700 0.112 0.000 0.782 19 G N -0.563 108.335 108.800 0.163 0.000 2.448 19 G HA2 -0.163 3.799 3.960 0.003 0.000 0.218 19 G HA3 -0.163 3.799 3.960 0.003 0.000 0.218 19 G C 1.412 176.442 174.900 0.216 0.000 1.135 19 G CA 0.273 45.512 45.100 0.233 0.000 0.784 19 G HN 0.236 nan 8.290 nan 0.000 0.543 20 L N -0.952 120.315 121.223 0.074 0.000 2.109 20 L HA 0.125 4.466 4.340 0.003 0.000 0.207 20 L C 2.434 179.312 176.870 0.014 0.000 1.086 20 L CA 0.660 55.541 54.840 0.068 0.000 0.760 20 L CB -0.274 41.722 42.059 -0.105 0.000 0.910 20 L HN 0.145 nan 8.230 nan 0.000 0.437 21 F N -0.154 119.841 119.950 0.074 0.000 2.558 21 F HA -0.114 4.414 4.527 0.002 0.000 0.298 21 F C 2.010 177.858 175.800 0.081 0.000 1.119 21 F CA 0.598 58.621 58.000 0.039 0.000 1.451 21 F CB -0.141 38.867 39.000 0.013 0.000 1.091 21 F HN 0.072 nan 8.300 nan 0.000 0.563 22 D N -0.275 120.283 120.400 0.264 0.000 2.183 22 D HA -0.085 4.557 4.640 0.003 0.000 0.203 22 D C 2.494 178.916 176.300 0.203 0.000 0.969 22 D CA 1.239 55.360 54.000 0.202 0.000 0.842 22 D CB -0.663 40.244 40.800 0.178 0.000 0.957 22 D HN 0.273 nan 8.370 nan 0.000 0.484 23 G N -0.456 108.506 108.800 0.269 0.000 2.422 23 G HA2 0.117 4.078 3.960 0.003 0.000 0.218 23 G HA3 0.117 4.078 3.960 0.003 0.000 0.218 23 G C 1.098 176.237 174.900 0.398 0.000 1.140 23 G CA 0.815 46.115 45.100 0.334 0.000 0.775 23 G HN 0.497 nan 8.290 nan 0.000 0.545 24 G N -1.491 107.502 108.800 0.322 0.000 2.157 24 G HA2 0.320 4.282 3.960 0.003 0.000 0.114 24 G HA3 0.320 4.282 3.960 0.003 0.000 0.114 24 G C 0.198 175.025 174.900 -0.122 0.000 1.041 24 G CA 0.068 45.274 45.100 0.178 0.000 0.714 24 G HN 1.102 nan 8.290 nan 0.000 0.492 25 A N -0.078 122.385 122.820 -0.594 0.000 2.407 25 A HA 0.727 5.048 4.320 0.003 0.000 0.248 25 A C 1.376 178.712 177.584 -0.413 0.000 1.082 25 A CA 0.167 51.547 52.037 -1.095 0.000 0.785 25 A CB 0.441 18.591 19.000 -1.417 0.000 1.020 25 A HN 0.229 nan 8.150 nan 0.000 0.489 26 R N 0.510 120.869 120.500 -0.234 0.000 2.308 26 R HA 0.268 4.610 4.340 0.003 0.000 0.202 26 R C 0.607 176.975 176.300 0.114 0.000 0.898 26 R CA 0.689 56.803 56.100 0.024 0.000 1.046 26 R CB 0.193 30.517 30.300 0.040 0.000 1.026 26 R HN 1.036 nan 8.270 nan 0.000 0.512 27 G N 0.034 108.871 108.800 0.062 0.000 2.596 27 G HA2 0.398 4.360 3.960 0.003 0.000 0.296 27 G HA3 0.398 4.360 3.960 0.003 0.000 0.296 27 G C -1.518 173.517 174.900 0.225 0.000 1.513 27 G CA -0.780 44.428 45.100 0.181 0.000 0.851 27 G HN -0.034 nan 8.290 nan 0.000 0.548 28 L N 0.398 121.783 121.223 0.270 0.000 2.334 28 L HA 0.809 5.151 4.340 0.003 0.000 0.272 28 L C -0.867 176.253 176.870 0.416 0.000 1.020 28 L CA -0.937 54.082 54.840 0.299 0.000 0.812 28 L CB 2.263 44.459 42.059 0.228 0.000 1.264 28 L HN 0.611 nan 8.230 nan 0.000 0.439 29 W N 2.959 124.390 121.300 0.219 0.000 2.934 29 W HA 0.305 4.966 4.660 0.002 0.000 0.333 29 W C -0.823 175.758 176.519 0.103 0.000 1.035 29 W CA -1.101 56.340 57.345 0.159 0.000 1.256 29 W CB 1.145 30.738 29.460 0.222 0.000 1.306 29 W HN 0.476 nan 8.180 nan 0.000 0.430 30 E N 5.854 126.209 120.200 0.259 0.000 2.259 30 E HA 0.378 4.730 4.350 0.003 0.000 0.281 30 E C 0.248 176.723 176.600 -0.208 0.000 1.037 30 E CA 0.134 56.551 56.400 0.028 0.000 0.854 30 E CB 0.845 30.593 29.700 0.080 0.000 1.051 30 E HN 0.542 nan 8.360 nan 0.000 0.409 31 R N 2.725 123.017 120.500 -0.347 0.000 3.378 31 R HA 0.216 4.558 4.340 0.003 0.000 0.224 31 R C 1.196 177.361 176.300 -0.226 0.000 1.689 31 R CA -0.875 54.931 56.100 -0.490 0.000 0.985 31 R CB -0.083 29.646 30.300 -0.952 0.000 1.957 31 R HN 0.469 nan 8.270 nan 0.000 0.541 32 E N 0.452 120.526 120.200 -0.211 0.000 2.108 32 E HA -0.175 4.176 4.350 0.003 0.000 0.203 32 E C 1.005 177.568 176.600 -0.062 0.000 1.022 32 E CA 2.147 58.483 56.400 -0.106 0.000 0.823 32 E CB -0.150 29.499 29.700 -0.085 0.000 0.744 32 E HN 0.837 nan 8.360 nan 0.000 0.456 33 G N 0.109 108.880 108.800 -0.048 0.000 5.364 33 G HA2 0.174 4.136 3.960 0.003 0.000 0.220 33 G HA3 0.174 4.136 3.960 0.003 0.000 0.220 33 G C -0.252 174.639 174.900 -0.015 0.000 0.838 33 G CA -0.440 44.644 45.100 -0.027 0.000 0.727 33 G HN 0.017 nan 8.290 nan 0.000 0.303 34 E N -0.747 119.453 120.200 -0.000 0.000 2.433 34 E HA 0.668 5.020 4.350 0.003 0.000 0.273 34 E C -1.318 175.327 176.600 0.076 0.000 0.950 34 E CA -0.964 55.462 56.400 0.043 0.000 0.796 34 E CB 3.121 32.907 29.700 0.145 0.000 1.330 34 E HN -0.041 nan 8.360 nan 0.000 0.455 35 V N 1.466 121.424 119.914 0.073 0.000 2.444 35 V HA 0.278 4.400 4.120 0.003 0.000 0.294 35 V C -1.433 174.740 176.094 0.132 0.000 1.022 35 V CA -0.696 61.666 62.300 0.104 0.000 0.850 35 V CB 0.812 32.647 31.823 0.021 0.000 0.992 35 V HN 0.575 nan 8.190 nan 0.000 0.426 36 W N 3.954 125.170 121.300 -0.140 0.000 2.288 36 W HA 0.730 5.391 4.660 0.002 0.000 0.325 36 W C 0.357 176.783 176.519 -0.154 0.000 1.019 36 W CA -0.789 56.425 57.345 -0.219 0.000 1.403 36 W CB 1.252 30.603 29.460 -0.182 0.000 1.226 36 W HN 0.630 nan 8.180 nan 0.000 0.391 37 A N 3.922 126.671 122.820 -0.118 0.000 2.309 37 A HA 0.770 5.091 4.320 0.003 0.000 0.298 37 A C -1.342 176.143 177.584 -0.165 0.000 1.165 37 A CA -0.323 51.680 52.037 -0.056 0.000 0.821 37 A CB 0.232 19.269 19.000 0.063 0.000 1.102 37 A HN 0.410 nan 8.150 nan 0.000 0.500 38 F N 1.580 121.534 119.950 0.007 0.000 2.449 38 F HA 0.595 5.124 4.527 0.003 0.000 0.342 38 F C -0.596 175.179 175.800 -0.042 0.000 1.127 38 F CA -0.187 57.891 58.000 0.130 0.000 0.975 38 F CB 1.585 40.674 39.000 0.148 0.000 1.146 38 F HN 0.447 nan 8.300 nan 0.000 0.444 39 F N 3.817 124.007 119.950 0.399 0.000 2.522 39 F HA 0.458 4.987 4.527 0.002 0.000 0.324 39 F C -1.692 174.326 175.800 0.363 0.000 1.077 39 F CA -2.162 56.041 58.000 0.338 0.000 0.944 39 F CB 1.590 40.817 39.000 0.377 0.000 1.175 39 F HN 0.238 nan 8.300 nan 0.000 0.468 40 P HA 0.033 nan 4.420 nan 0.000 0.217 40 P C -0.596 176.903 177.300 0.331 0.000 1.151 40 P CA 0.922 64.225 63.100 0.339 0.000 0.828 40 P CB 0.411 32.238 31.700 0.211 0.000 0.788 41 A N -0.675 122.242 122.820 0.160 0.000 2.449 41 A HA 0.633 4.955 4.320 0.003 0.000 0.302 41 A C -2.860 174.419 177.584 -0.508 0.000 1.048 41 A CA -1.782 50.129 52.037 -0.210 0.000 0.708 41 A CB 0.889 19.801 19.000 -0.147 0.000 1.274 41 A HN -0.158 nan 8.150 nan 0.000 0.410 42 P HA 0.411 nan 4.420 nan 0.000 0.282 42 P C -0.516 176.050 177.300 -1.224 0.000 1.274 42 P CA -0.010 62.120 63.100 -1.616 0.000 0.770 42 P CB 1.023 31.459 31.700 -2.107 0.000 0.867 43 V N 0.190 119.421 119.914 -1.139 0.000 2.656 43 V HA 0.433 4.554 4.120 0.003 0.000 0.307 43 V C 0.019 175.778 176.094 -0.559 0.000 1.051 43 V CA -1.076 60.825 62.300 -0.665 0.000 0.893 43 V CB 2.059 33.663 31.823 -0.365 0.000 0.999 43 V HN 0.428 nan 8.190 nan 0.000 0.426 44 D N 3.012 123.173 120.400 -0.398 0.000 2.487 44 D HA 0.235 4.877 4.640 0.003 0.000 0.243 44 D C -0.860 175.345 176.300 -0.157 0.000 1.154 44 D CA 0.583 54.435 54.000 -0.245 0.000 0.876 44 D CB 0.746 41.430 40.800 -0.193 0.000 1.161 44 D HN 0.589 nan 8.370 nan 0.000 0.478 45 L N 5.745 126.907 121.223 -0.102 0.000 2.385 45 L HA 0.301 4.643 4.340 0.003 0.000 0.273 45 L C -1.594 175.204 176.870 -0.121 0.000 0.990 45 L CA -1.609 53.167 54.840 -0.107 0.000 0.821 45 L CB 2.561 44.587 42.059 -0.055 0.000 1.279 45 L HN 0.313 nan 8.230 nan 0.000 0.412 46 P HA 0.037 nan 4.420 nan 0.000 0.255 46 P C 0.459 177.609 177.300 -0.250 0.000 1.357 46 P CA 0.399 63.340 63.100 -0.264 0.000 0.839 46 P CB -0.051 31.468 31.700 -0.302 0.000 1.356 47 Y N 0.312 120.665 120.300 0.087 0.000 2.544 47 Y HA 0.070 4.621 4.550 0.002 0.000 0.286 47 Y C 0.644 176.607 175.900 0.104 0.000 1.141 47 Y CA -0.061 58.104 58.100 0.109 0.000 1.299 47 Y CB -0.170 38.388 38.460 0.162 0.000 1.030 47 Y HN -0.072 nan 8.280 nan 0.000 0.543 48 E N 0.519 120.866 120.200 0.245 0.000 5.642 48 E HA -0.125 4.226 4.350 0.003 0.000 0.186 48 E C 0.069 176.715 176.600 0.076 0.000 1.588 48 E CA 0.924 57.414 56.400 0.150 0.000 1.263 48 E CB -1.104 28.638 29.700 0.070 0.000 1.005 48 E HN 0.616 nan 8.360 nan 0.000 0.322 49 G N -0.078 108.758 108.800 0.060 0.000 2.896 49 G HA2 0.764 4.725 3.960 0.003 0.000 0.247 49 G HA3 0.764 4.725 3.960 0.003 0.000 0.247 49 G C -0.622 174.170 174.900 -0.179 0.000 1.187 49 G CA 0.050 44.974 45.100 -0.295 0.000 0.837 49 G HN 0.739 nan 8.290 nan 0.000 0.559 50 V N -3.193 116.484 119.914 -0.394 0.000 2.623 50 V HA 0.703 4.825 4.120 0.003 0.000 0.304 50 V C -1.435 174.543 176.094 -0.193 0.000 1.054 50 V CA -1.102 61.091 62.300 -0.179 0.000 0.882 50 V CB 1.391 33.108 31.823 -0.177 0.000 1.002 50 V HN 0.651 nan 8.190 nan 0.000 0.424 51 W N 1.608 122.966 121.300 0.096 0.000 2.376 51 W HA 0.749 5.410 4.660 0.002 0.000 0.322 51 W C 0.345 176.939 176.519 0.124 0.000 1.160 51 W CA 0.125 57.563 57.345 0.154 0.000 1.218 51 W CB 1.372 30.922 29.460 0.149 0.000 1.205 51 W HN 0.788 nan 8.180 nan 0.000 0.559 52 E N 1.424 121.874 120.200 0.415 0.000 2.290 52 E HA 0.074 4.425 4.350 0.003 0.000 0.274 52 E C -1.275 175.373 176.600 0.080 0.000 0.889 52 E CA -0.633 55.875 56.400 0.181 0.000 0.760 52 E CB 1.547 31.235 29.700 -0.020 0.000 1.206 52 E HN 0.487 nan 8.360 nan 0.000 0.419 53 E N 4.152 124.219 120.200 -0.222 0.000 1.964 53 E HA 0.275 4.627 4.350 0.003 0.000 0.264 53 E C -1.097 175.293 176.600 -0.350 0.000 1.120 53 E CA -0.215 55.747 56.400 -0.730 0.000 1.061 53 E CB 0.512 29.631 29.700 -0.969 0.000 1.190 53 E HN 0.203 nan 8.360 nan 0.000 0.459 61 E N 1.679 121.950 120.200 0.119 0.000 2.299 61 E HA 0.248 4.600 4.350 0.003 0.000 0.193 61 E C 2.080 178.728 176.600 0.079 0.000 0.998 61 E CA 1.145 57.598 56.400 0.090 0.000 0.851 61 E CB 0.337 30.055 29.700 0.029 0.000 0.795 61 E HN 0.614 nan 8.360 nan 0.000 0.492 62 A N 0.215 123.094 122.820 0.098 0.000 1.929 62 A HA -0.146 4.175 4.320 0.003 0.000 0.216 62 A C 2.004 179.664 177.584 0.127 0.000 1.176 62 A CA 1.061 53.149 52.037 0.086 0.000 0.628 62 A CB -0.871 18.175 19.000 0.077 0.000 0.816 62 A HN 0.422 nan 8.150 nan 0.000 0.444 63 W N 0.691 121.983 121.300 -0.013 0.000 2.381 63 W HA -0.136 4.526 4.660 0.003 0.000 0.301 63 W C 2.297 178.818 176.519 0.005 0.000 1.205 63 W CA 1.820 59.156 57.345 -0.016 0.000 1.285 63 W CB -0.118 29.321 29.460 -0.035 0.000 1.133 63 W HN 0.269 nan 8.180 nan 0.000 0.521 64 R N 0.074 120.611 120.500 0.061 0.000 2.090 64 R HA -0.072 4.270 4.340 0.003 0.000 0.228 64 R C 2.157 178.403 176.300 -0.091 0.000 1.110 64 R CA 1.197 57.222 56.100 -0.124 0.000 0.973 64 R CB -0.204 30.167 30.300 0.118 0.000 0.869 64 R HN -0.058 nan 8.270 nan 0.000 0.440 65 R N 0.115 120.574 120.500 -0.069 0.000 2.246 65 R HA 0.034 4.376 4.340 0.003 0.000 0.199 65 R C 0.539 176.834 176.300 -0.008 0.000 0.984 65 R CA 0.666 56.723 56.100 -0.070 0.000 1.015 65 R CB 0.051 30.295 30.300 -0.092 0.000 0.930 65 R HN 0.234 nan 8.270 nan 0.000 0.475 66 D N 0.294 120.677 120.400 -0.029 0.000 2.340 66 D HA 0.039 4.681 4.640 0.003 0.000 0.220 66 D C 0.376 176.648 176.300 -0.047 0.000 1.039 66 D CA 0.044 54.035 54.000 -0.015 0.000 0.866 66 D CB 0.274 41.068 40.800 -0.010 0.000 0.913 66 D HN 0.001 nan 8.370 nan 0.000 0.523 67 L N 1.551 122.711 121.223 -0.106 0.000 2.534 67 L HA 0.026 4.368 4.340 0.003 0.000 0.271 67 L C 0.596 177.532 176.870 0.109 0.000 1.178 67 L CA 0.715 55.442 54.840 -0.188 0.000 0.907 67 L CB 0.331 42.186 42.059 -0.340 0.000 1.164 67 L HN -0.223 nan 8.230 nan 0.000 0.482 68 K N 5.263 125.684 120.400 0.035 0.000 2.185 68 K HA 0.484 4.806 4.320 0.003 0.000 0.240 68 K C -2.358 174.165 176.600 -0.129 0.000 0.983 68 K CA -1.843 54.410 56.287 -0.055 0.000 0.873 68 K CB 1.268 33.759 32.500 -0.015 0.000 1.118 68 K HN 0.323 nan 8.250 nan 0.000 0.441 69 P HA -0.035 nan 4.420 nan 0.000 0.265 69 P C -1.420 175.687 177.300 -0.322 0.000 1.193 69 P CA 0.117 62.979 63.100 -0.396 0.000 0.765 69 P CB 0.560 32.011 31.700 -0.416 0.000 0.823 70 A N 4.320 126.857 122.820 -0.471 0.000 2.271 70 A HA 0.460 4.781 4.320 0.003 0.000 0.317 70 A C -0.345 177.001 177.584 -0.397 0.000 1.245 70 A CA -0.695 51.053 52.037 -0.482 0.000 0.857 70 A CB 0.000 18.471 19.000 -0.882 0.000 1.175 70 A HN 0.505 nan 8.150 nan 0.000 0.512 71 L N 2.158 123.216 121.223 -0.274 0.000 2.331 71 L HA 0.500 4.841 4.340 0.003 0.000 0.278 71 L C 0.647 177.440 176.870 -0.129 0.000 1.106 71 L CA -0.016 54.697 54.840 -0.211 0.000 0.824 71 L CB 1.513 43.507 42.059 -0.109 0.000 1.142 71 L HN 0.810 nan 8.230 nan 0.000 0.443 72 A N 5.359 128.130 122.820 -0.082 0.000 3.266 72 A HA 0.510 4.832 4.320 0.003 0.000 0.310 72 A C -2.530 175.091 177.584 0.060 0.000 1.066 72 A CA -1.222 50.815 52.037 0.000 0.000 0.839 72 A CB 0.145 19.151 19.000 0.011 0.000 1.192 72 A HN 0.370 nan 8.150 nan 0.000 0.496 73 P HA 0.016 nan 4.420 nan 0.000 0.261 73 P C -1.885 175.363 177.300 -0.087 0.000 1.165 73 P CA -0.291 62.777 63.100 -0.053 0.000 0.759 73 P CB 0.534 32.211 31.700 -0.038 0.000 0.772 74 P HA 0.081 nan 4.420 nan 0.000 0.255 74 P C -0.425 176.606 177.300 -0.449 0.000 1.301 74 P CA 0.343 63.219 63.100 -0.374 0.000 0.817 74 P CB 0.140 31.557 31.700 -0.473 0.000 1.259 75 F N -0.370 119.523 119.950 -0.095 0.000 2.403 75 F HA 0.441 4.969 4.527 0.003 0.000 0.326 75 F C 0.656 176.305 175.800 -0.252 0.000 1.081 75 F CA -1.185 56.726 58.000 -0.147 0.000 1.041 75 F CB 1.457 40.376 39.000 -0.135 0.000 1.234 75 F HN -0.360 nan 8.300 nan 0.000 0.503 76 V N 3.200 123.024 119.914 -0.150 0.000 2.531 76 V HA 0.538 4.660 4.120 0.003 0.000 0.301 76 V C -1.157 174.721 176.094 -0.360 0.000 1.034 76 V CA -0.713 61.306 62.300 -0.469 0.000 0.865 76 V CB 1.822 32.959 31.823 -1.144 0.000 0.995 76 V HN 0.516 nan 8.190 nan 0.000 0.424 77 V N 8.351 128.045 119.914 -0.365 0.000 2.406 77 V HA 0.463 4.584 4.120 0.003 0.000 0.272 77 V C -0.001 175.922 176.094 -0.284 0.000 1.043 77 V CA -0.233 61.887 62.300 -0.301 0.000 0.915 77 V CB 0.976 32.606 31.823 -0.322 0.000 0.988 77 V HN 0.688 nan 8.190 nan 0.000 0.466 78 L N 4.155 125.263 121.223 -0.192 0.000 2.362 78 L HA 0.818 5.160 4.340 0.003 0.000 0.271 78 L C 0.455 177.224 176.870 -0.168 0.000 1.002 78 L CA -0.676 54.107 54.840 -0.096 0.000 0.818 78 L CB 1.878 43.891 42.059 -0.076 0.000 1.298 78 L HN 0.679 nan 8.230 nan 0.000 0.420 79 A N 2.959 125.593 122.820 -0.310 0.000 2.332 79 A HA 0.463 4.784 4.320 0.003 0.000 0.258 79 A C -1.800 175.319 177.584 -0.776 0.000 1.087 79 A CA -1.156 50.322 52.037 -0.932 0.000 0.802 79 A CB 0.012 17.690 19.000 -2.204 0.000 1.042 79 A HN 0.637 nan 8.150 nan 0.000 0.489 80 P HA -0.141 nan 4.420 nan 0.000 0.220 80 P C 0.706 177.959 177.300 -0.078 0.000 1.144 80 P CA 1.756 64.747 63.100 -0.180 0.000 0.800 80 P CB -0.032 31.668 31.700 -0.001 0.000 0.772 81 W N -2.229 118.970 121.300 -0.168 0.000 3.290 81 W HA 0.248 4.910 4.660 0.002 0.000 0.287 81 W C 0.243 176.706 176.519 -0.093 0.000 1.288 81 W CA -0.394 56.865 57.345 -0.143 0.000 1.725 81 W CB -1.574 27.783 29.460 -0.170 0.000 1.103 81 W HN -0.016 nan 8.180 nan 0.000 0.670 82 H N 0.661 119.617 119.070 -0.190 0.000 2.488 82 H HA 0.562 5.120 4.556 0.003 0.000 0.347 82 H C 0.560 175.898 175.328 0.016 0.000 1.174 82 H CA 0.015 56.017 56.048 -0.076 0.000 1.307 82 H CB 1.549 31.209 29.762 -0.170 0.000 1.517 82 H HN -0.116 nan 8.280 nan 0.000 0.554 83 T N -1.357 113.336 114.554 0.230 0.000 2.888 83 T HA 0.321 4.673 4.350 0.003 0.000 0.288 83 T C -1.191 173.687 174.700 0.297 0.000 1.063 83 T CA -1.123 61.094 62.100 0.194 0.000 1.010 83 T CB 2.046 70.990 68.868 0.127 0.000 1.214 83 T HN 0.639 nan 8.240 nan 0.000 0.533 84 W N 0.086 121.382 121.300 -0.007 0.000 3.274 84 W HA 0.346 5.008 4.660 0.003 0.000 0.327 84 W C -0.655 175.854 176.519 -0.016 0.000 1.172 84 W CA -0.599 56.731 57.345 -0.024 0.000 1.217 84 W CB 2.164 31.605 29.460 -0.032 0.000 1.376 84 W HN 0.960 nan 8.180 nan 0.000 0.507 85 E N 2.087 122.008 120.200 -0.466 0.000 2.473 85 E HA 0.128 4.480 4.350 0.003 0.000 0.204 85 E C 1.316 177.730 176.600 -0.310 0.000 0.994 85 E CA -0.144 56.072 56.400 -0.306 0.000 0.945 85 E CB 0.980 30.509 29.700 -0.285 0.000 0.990 85 E HN 0.436 nan 8.360 nan 0.000 0.493 86 G N 0.645 109.091 108.800 -0.590 0.000 2.631 86 G HA2 0.192 4.154 3.960 0.003 0.000 0.271 86 G HA3 0.192 4.154 3.960 0.003 0.000 0.271 86 G C 0.701 175.678 174.900 0.127 0.000 1.302 86 G CA 0.200 45.200 45.100 -0.167 0.000 1.002 86 G HN 0.175 nan 8.290 nan 0.000 0.519 87 A N -1.004 121.900 122.820 0.139 0.000 2.218 87 A HA 0.309 4.631 4.320 0.003 0.000 0.209 87 A C 0.978 178.627 177.584 0.108 0.000 1.168 87 A CA 0.305 52.400 52.037 0.097 0.000 0.804 87 A CB -0.157 18.868 19.000 0.041 0.000 0.834 87 A HN 0.578 nan 8.150 nan 0.000 0.482 88 E N -0.152 120.161 120.200 0.189 0.000 2.437 88 E HA 0.217 4.569 4.350 0.003 0.000 0.263 88 E C -0.365 176.247 176.600 0.020 0.000 1.030 88 E CA 0.219 56.654 56.400 0.058 0.000 0.934 88 E CB 0.365 30.069 29.700 0.007 0.000 0.943 88 E HN 0.420 nan 8.360 nan 0.000 0.444 89 I N 5.423 125.957 120.570 -0.061 0.000 2.505 89 I HA 0.093 4.264 4.170 0.003 0.000 0.287 89 I C -1.860 174.304 176.117 0.078 0.000 1.104 89 I CA -1.763 59.541 61.300 0.008 0.000 1.387 89 I CB 0.232 38.211 38.000 -0.036 0.000 1.404 89 I HN 0.229 nan 8.210 nan 0.000 0.528 90 P HA 0.141 nan 4.420 nan 0.000 0.276 90 P C -0.891 176.421 177.300 0.021 0.000 1.235 90 P CA -0.353 62.746 63.100 -0.001 0.000 0.772 90 P CB 1.225 32.938 31.700 0.022 0.000 0.871 91 L N 4.960 126.156 121.223 -0.045 0.000 2.324 91 L HA 0.235 4.577 4.340 0.003 0.000 0.274 91 L C -0.253 176.554 176.870 -0.105 0.000 1.012 91 L CA -0.542 54.248 54.840 -0.083 0.000 0.859 91 L CB 1.492 43.448 42.059 -0.170 0.000 1.224 91 L HN 0.107 nan 8.230 nan 0.000 0.429 92 V N 5.416 125.285 119.914 -0.076 0.000 2.389 92 V HA 0.388 4.510 4.120 0.003 0.000 0.264 92 V C 0.159 176.198 176.094 -0.092 0.000 1.049 92 V CA -0.233 62.014 62.300 -0.088 0.000 0.932 92 V CB 0.938 32.725 31.823 -0.059 0.000 1.011 92 V HN 0.358 nan 8.190 nan 0.000 0.475 93 I N 4.018 124.515 120.570 -0.121 0.000 2.447 93 I HA 0.351 4.522 4.170 0.003 0.000 0.287 93 I C 0.066 176.113 176.117 -0.117 0.000 1.023 93 I CA -0.928 60.311 61.300 -0.101 0.000 1.083 93 I CB 1.827 39.773 38.000 -0.091 0.000 1.245 93 I HN 0.619 nan 8.210 nan 0.000 0.434 94 E N 9.036 129.193 120.200 -0.072 0.000 2.220 94 E HA 0.263 4.615 4.350 0.003 0.000 0.272 94 E C -2.396 174.211 176.600 0.011 0.000 1.099 94 E CA -1.364 55.018 56.400 -0.030 0.000 0.907 94 E CB 0.566 30.274 29.700 0.013 0.000 1.022 94 E HN 0.217 nan 8.360 nan 0.000 0.428 95 P HA 0.246 nan 4.420 nan 0.000 0.271 95 P C -0.303 177.091 177.300 0.158 0.000 1.220 95 P CA -0.071 63.111 63.100 0.137 0.000 0.768 95 P CB 1.489 33.312 31.700 0.204 0.000 0.848 96 G N 1.703 110.572 108.800 0.114 0.000 2.947 96 G HA2 0.373 4.334 3.960 0.003 0.000 0.293 96 G HA3 0.373 4.334 3.960 0.003 0.000 0.293 96 G C 0.336 175.254 174.900 0.031 0.000 1.243 96 G CA -0.561 44.583 45.100 0.073 0.000 0.802 96 G HN 0.216 nan 8.290 nan 0.000 0.560 97 M N 0.488 120.093 119.600 0.008 0.000 2.514 97 M HA 0.308 4.789 4.480 0.003 0.000 0.258 97 M C 1.374 177.670 176.300 -0.006 0.000 1.119 97 M CA -0.306 54.985 55.300 -0.016 0.000 1.111 97 M CB -1.104 31.491 32.600 -0.010 0.000 1.390 97 M HN 0.465 nan 8.290 nan 0.000 0.475 98 A N 1.120 123.941 122.820 0.002 0.000 2.409 98 A HA 0.342 4.663 4.320 0.003 0.000 0.267 98 A C -0.409 177.197 177.584 0.036 0.000 1.127 98 A CA -0.470 51.580 52.037 0.020 0.000 0.795 98 A CB -0.302 18.695 19.000 -0.005 0.000 1.061 98 A HN 0.292 nan 8.150 nan 0.000 0.502 99 F N 2.364 122.272 119.950 -0.069 0.000 2.563 99 F HA 0.392 4.921 4.527 0.003 0.000 0.363 99 F C 1.312 177.076 175.800 -0.060 0.000 1.123 99 F CA 1.688 59.640 58.000 -0.081 0.000 1.307 99 F CB 0.709 39.642 39.000 -0.113 0.000 1.115 99 F HN 0.981 nan 8.300 nan 0.000 0.592 100 G N 2.599 111.209 108.800 -0.316 0.000 2.157 100 G HA2 -0.214 3.748 3.960 0.003 0.000 0.114 100 G HA3 -0.214 3.748 3.960 0.003 0.000 0.114 100 G C 0.568 175.379 174.900 -0.149 0.000 1.041 100 G CA 0.012 45.031 45.100 -0.135 0.000 0.714 100 G HN 0.742 nan 8.290 nan 0.000 0.492 101 T N 0.084 114.518 114.554 -0.199 0.000 2.929 101 T HA 0.277 4.629 4.350 0.003 0.000 0.271 101 T C 2.339 177.070 174.700 0.051 0.000 1.085 101 T CA 2.257 64.353 62.100 -0.006 0.000 1.125 101 T CB -0.175 68.772 68.868 0.131 0.000 0.874 101 T HN 2.043 nan 8.240 nan 0.000 0.494 102 G N 0.206 108.975 108.800 -0.052 0.000 2.175 102 G HA2 -0.260 3.701 3.960 0.003 0.000 0.244 102 G HA3 -0.260 3.701 3.960 0.003 0.000 0.244 102 G C 0.690 175.500 174.900 -0.150 0.000 0.982 102 G CA 0.342 45.373 45.100 -0.114 0.000 0.641 102 G HN 0.591 nan 8.290 nan 0.000 0.527 103 H N -0.632 118.398 119.070 -0.068 0.000 2.520 103 H HA 0.091 4.649 4.556 0.003 0.000 0.279 103 H C 1.143 176.467 175.328 -0.008 0.000 0.990 103 H CA 0.438 56.475 56.048 -0.019 0.000 1.288 103 H CB 0.262 30.060 29.762 0.060 0.000 1.446 103 H HN 0.548 nan 8.280 nan 0.000 0.538 104 H N 1.777 120.831 119.070 -0.025 0.000 2.790 104 H HA -0.055 4.502 4.556 0.003 0.000 0.358 104 H C 0.588 175.868 175.328 -0.080 0.000 1.103 104 H CA 0.210 56.218 56.048 -0.067 0.000 1.426 104 H CB 1.232 30.932 29.762 -0.103 0.000 1.424 104 H HN 0.242 nan 8.280 nan 0.000 0.599 105 E N 1.335 121.158 120.200 -0.628 0.000 2.097 105 E HA -0.194 4.158 4.350 0.003 0.000 0.196 105 E C 2.175 178.668 176.600 -0.178 0.000 1.000 105 E CA 2.444 58.636 56.400 -0.347 0.000 0.804 105 E CB -0.086 29.426 29.700 -0.314 0.000 0.740 105 E HN 0.820 nan 8.360 nan 0.000 0.454 106 T N -2.119 112.333 114.554 -0.170 0.000 2.737 106 T HA -0.150 4.202 4.350 0.003 0.000 0.265 106 T C 2.051 176.785 174.700 0.058 0.000 1.038 106 T CA 1.701 63.799 62.100 -0.003 0.000 1.144 106 T CB -0.871 67.981 68.868 -0.027 0.000 0.866 106 T HN 0.033 nan 8.240 nan 0.000 0.434 107 T N 1.788 116.409 114.554 0.113 0.000 2.720 107 T HA -0.050 4.302 4.350 0.003 0.000 0.268 107 T C 2.206 176.903 174.700 -0.004 0.000 1.037 107 T CA 1.284 63.421 62.100 0.062 0.000 1.144 107 T CB -0.263 68.635 68.868 0.050 0.000 0.864 107 T HN 0.430 nan 8.240 nan 0.000 0.444 108 R N 0.427 120.915 120.500 -0.019 0.000 2.092 108 R HA 0.104 4.445 4.340 0.003 0.000 0.231 108 R C 2.499 178.803 176.300 0.006 0.000 1.119 108 R CA 0.843 56.927 56.100 -0.027 0.000 0.970 108 R CB -0.550 29.723 30.300 -0.046 0.000 0.864 108 R HN 0.355 nan 8.270 nan 0.000 0.440 109 L N 0.217 121.449 121.223 0.014 0.000 2.046 109 L HA -0.184 4.158 4.340 0.003 0.000 0.208 109 L C 2.660 179.552 176.870 0.037 0.000 1.077 109 L CA 1.391 56.251 54.840 0.033 0.000 0.747 109 L CB -0.517 41.570 42.059 0.047 0.000 0.896 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N -0.218 122.617 122.820 0.024 0.000 1.930 110 A HA -0.122 4.200 4.320 0.003 0.000 0.217 110 A C 2.246 179.845 177.584 0.025 0.000 1.175 110 A CA 1.159 53.205 52.037 0.014 0.000 0.627 110 A CB -0.599 18.400 19.000 -0.001 0.000 0.815 110 A HN 0.336 nan 8.150 nan 0.000 0.443 111 L N -0.665 120.565 121.223 0.011 0.000 2.017 111 L HA -0.229 4.113 4.340 0.003 0.000 0.208 111 L C 2.597 179.597 176.870 0.217 0.000 1.073 111 L CA 1.865 56.726 54.840 0.035 0.000 0.745 111 L CB -0.403 41.626 42.059 -0.049 0.000 0.894 111 L HN 0.359 nan 8.230 nan 0.000 0.432 112 K N -0.202 120.288 120.400 0.150 0.000 2.057 112 K HA -0.090 4.232 4.320 0.003 0.000 0.206 112 K C 2.225 178.896 176.600 0.118 0.000 1.050 112 K CA 1.212 57.576 56.287 0.127 0.000 0.935 112 K CB -0.248 32.296 32.500 0.073 0.000 0.715 112 K HN 0.264 nan 8.250 nan 0.000 0.439 113 A N 1.480 124.372 122.820 0.121 0.000 1.933 113 A HA -0.122 4.200 4.320 0.003 0.000 0.218 113 A C 2.111 179.833 177.584 0.231 0.000 1.175 113 A CA 1.169 53.316 52.037 0.184 0.000 0.628 113 A CB -0.631 18.438 19.000 0.115 0.000 0.814 113 A HN 0.151 nan 8.150 nan 0.000 0.444 114 L N -0.781 120.537 121.223 0.159 0.000 2.042 114 L HA -0.241 4.101 4.340 0.003 0.000 0.210 114 L C 3.100 180.068 176.870 0.163 0.000 1.076 114 L CA 1.161 56.096 54.840 0.157 0.000 0.749 114 L CB -0.526 41.615 42.059 0.136 0.000 0.893 114 L HN 0.454 nan 8.230 nan 0.000 0.432 115 A N -0.077 122.839 122.820 0.161 0.000 1.933 115 A HA -0.191 4.131 4.320 0.003 0.000 0.218 115 A C 2.349 179.937 177.584 0.006 0.000 1.175 115 A CA 1.420 53.494 52.037 0.062 0.000 0.628 115 A CB -0.414 18.582 19.000 -0.007 0.000 0.814 115 A HN 0.359 nan 8.150 nan 0.000 0.444 116 R N -1.874 118.625 120.500 -0.002 0.000 2.153 116 R HA 0.027 4.368 4.340 0.003 0.000 0.218 116 R C 1.578 177.723 176.300 -0.258 0.000 1.072 116 R CA 1.173 57.185 56.100 -0.146 0.000 0.990 116 R CB -0.145 30.026 30.300 -0.214 0.000 0.889 116 R HN 0.666 nan 8.270 nan 0.000 0.452 117 H N -0.921 118.158 119.070 0.014 0.000 2.695 117 H HA 0.112 4.669 4.556 0.003 0.000 0.267 117 H C 0.163 175.505 175.328 0.022 0.000 0.973 117 H CA -0.257 55.800 56.048 0.015 0.000 1.223 117 H CB 0.347 30.116 29.762 0.012 0.000 1.442 117 H HN -0.032 nan 8.280 nan 0.000 0.478 118 L N 3.481 124.789 121.223 0.142 0.000 2.410 118 L HA 0.144 4.486 4.340 0.003 0.000 0.273 118 L C 0.040 176.949 176.870 0.064 0.000 1.144 118 L CA -0.120 54.779 54.840 0.098 0.000 0.863 118 L CB 0.350 42.465 42.059 0.093 0.000 1.140 118 L HN -0.070 nan 8.230 nan 0.000 0.463 119 R N 5.530 126.065 120.500 0.058 0.000 2.428 119 R HA 0.452 4.793 4.340 0.003 0.000 0.294 119 R C -2.381 173.942 176.300 0.038 0.000 1.000 119 R CA -2.672 53.452 56.100 0.040 0.000 0.960 119 R CB 0.258 30.581 30.300 0.038 0.000 1.076 119 R HN 0.418 nan 8.270 nan 0.000 0.475 120 P HA 0.039 nan 4.420 nan 0.000 0.264 120 P C 0.706 178.022 177.300 0.027 0.000 1.193 120 P CA 0.895 64.011 63.100 0.027 0.000 0.763 120 P CB 0.474 32.185 31.700 0.018 0.000 0.810 121 G N 2.016 110.833 108.800 0.029 0.000 2.217 121 G HA2 -0.198 3.764 3.960 0.003 0.000 0.246 121 G HA3 -0.198 3.764 3.960 0.003 0.000 0.246 121 G C 0.016 174.939 174.900 0.038 0.000 0.990 121 G CA -0.344 44.773 45.100 0.028 0.000 0.627 121 G HN 0.495 nan 8.290 nan 0.000 0.522 122 D N 1.487 121.915 120.400 0.048 0.000 2.455 122 D HA 0.350 4.991 4.640 0.003 0.000 0.241 122 D C 0.781 177.132 176.300 0.084 0.000 1.138 122 D CA 0.408 54.447 54.000 0.065 0.000 0.877 122 D CB 0.600 41.443 40.800 0.071 0.000 1.187 122 D HN 0.339 nan 8.370 nan 0.000 0.451 123 K N 1.313 121.781 120.400 0.113 0.000 2.312 123 K HA 0.315 4.636 4.320 0.003 0.000 0.287 123 K C -0.699 176.087 176.600 0.310 0.000 1.062 123 K CA -0.458 55.949 56.287 0.200 0.000 0.934 123 K CB 1.013 33.597 32.500 0.140 0.000 1.027 123 K HN 0.126 nan 8.250 nan 0.000 0.478 124 V N 4.764 124.823 119.914 0.241 0.000 2.487 124 V HA 0.266 4.387 4.120 0.003 0.000 0.298 124 V C -0.742 175.250 176.094 -0.170 0.000 1.028 124 V CA -1.071 61.266 62.300 0.061 0.000 0.860 124 V CB 1.422 33.247 31.823 0.003 0.000 0.991 124 V HN 0.535 nan 8.190 nan 0.000 0.427 125 L N 3.931 124.864 121.223 -0.482 0.000 2.272 125 L HA 0.654 4.996 4.340 0.003 0.000 0.289 125 L C -0.427 176.233 176.870 -0.350 0.000 1.032 125 L CA 0.127 54.537 54.840 -0.715 0.000 0.810 125 L CB 1.317 42.642 42.059 -1.222 0.000 1.205 125 L HN 0.734 nan 8.230 nan 0.000 0.422 126 D N 4.668 124.922 120.400 -0.244 0.000 2.473 126 D HA 0.207 4.848 4.640 0.003 0.000 0.226 126 D C -1.001 175.235 176.300 -0.105 0.000 1.089 126 D CA -0.321 53.597 54.000 -0.136 0.000 0.883 126 D CB 0.602 41.360 40.800 -0.070 0.000 1.029 126 D HN 0.472 nan 8.370 nan 0.000 0.517 127 L N 4.043 125.201 121.223 -0.108 0.000 2.315 127 L HA 0.534 4.875 4.340 0.003 0.000 0.283 127 L C 0.852 177.703 176.870 -0.031 0.000 1.089 127 L CA 0.634 55.436 54.840 -0.063 0.000 0.833 127 L CB 0.466 42.497 42.059 -0.046 0.000 1.170 127 L HN 0.629 nan 8.230 nan 0.000 0.442 128 G N 2.608 111.398 108.800 -0.016 0.000 2.545 128 G HA2 -0.278 3.684 3.960 0.003 0.000 0.279 128 G HA3 -0.278 3.684 3.960 0.003 0.000 0.279 128 G C 0.581 175.483 174.900 0.004 0.000 1.131 128 G CA 0.305 45.398 45.100 -0.012 0.000 1.100 128 G HN 0.818 nan 8.290 nan 0.000 0.525 129 T N -0.496 114.073 114.554 0.024 0.000 2.951 129 T HA 0.321 4.673 4.350 0.003 0.000 0.268 129 T C 2.615 177.330 174.700 0.025 0.000 1.073 129 T CA 2.621 64.752 62.100 0.052 0.000 1.134 129 T CB -0.586 68.372 68.868 0.150 0.000 0.884 129 T HN 2.383 nan 8.240 nan 0.000 0.479 130 G N 0.852 109.653 108.800 0.002 0.000 2.660 130 G HA2 -0.423 3.539 3.960 0.003 0.000 0.321 130 G HA3 -0.423 3.539 3.960 0.003 0.000 0.321 130 G C 1.389 176.248 174.900 -0.068 0.000 1.246 130 G CA 1.867 46.965 45.100 -0.005 0.000 1.000 130 G HN 1.119 nan 8.290 nan 0.000 0.550 131 S N 0.692 116.365 115.700 -0.045 0.000 2.440 131 S HA 0.255 4.727 4.470 0.003 0.000 0.238 131 S C 2.548 177.067 174.600 -0.135 0.000 1.010 131 S CA 1.874 60.021 58.200 -0.088 0.000 0.972 131 S CB -0.325 62.841 63.200 -0.056 0.000 0.774 131 S HN 2.869 nan 8.310 nan 0.000 0.501 132 G N -0.272 108.478 108.800 -0.083 0.000 2.176 132 G HA2 -0.297 3.665 3.960 0.003 0.000 0.232 132 G HA3 -0.297 3.665 3.960 0.003 0.000 0.232 132 G C 0.714 175.658 174.900 0.072 0.000 0.986 132 G CA 0.416 45.528 45.100 0.021 0.000 0.643 132 G HN 0.893 nan 8.290 nan 0.000 0.522 133 V N 0.937 120.844 119.914 -0.011 0.000 2.282 133 V HA -0.186 3.936 4.120 0.003 0.000 0.249 133 V C 2.705 178.738 176.094 -0.101 0.000 1.057 133 V CA 2.958 65.217 62.300 -0.069 0.000 1.032 133 V CB -0.266 31.498 31.823 -0.099 0.000 0.645 133 V HN 0.540 nan 8.190 nan 0.000 0.447 134 L N -0.280 120.904 121.223 -0.064 0.000 2.109 134 L HA 0.000 4.342 4.340 0.003 0.000 0.207 134 L C 2.750 179.581 176.870 -0.064 0.000 1.086 134 L CA 1.330 56.117 54.840 -0.089 0.000 0.760 134 L CB -0.884 41.142 42.059 -0.056 0.000 0.910 134 L HN 0.416 nan 8.230 nan 0.000 0.437 135 A N 0.502 123.319 122.820 -0.004 0.000 1.930 135 A HA -0.132 4.190 4.320 0.003 0.000 0.217 135 A C 2.217 179.783 177.584 -0.031 0.000 1.175 135 A CA 1.266 53.289 52.037 -0.023 0.000 0.627 135 A CB -0.518 18.484 19.000 0.002 0.000 0.815 135 A HN 0.305 nan 8.150 nan 0.000 0.443 136 I N -0.209 120.370 120.570 0.015 0.000 2.179 136 I HA -0.276 3.896 4.170 0.003 0.000 0.242 136 I C 3.006 179.092 176.117 -0.051 0.000 1.088 136 I CA 1.070 62.370 61.300 0.001 0.000 1.357 136 I CB -0.368 37.644 38.000 0.020 0.000 1.051 136 I HN 0.347 nan 8.210 nan 0.000 0.409 137 A N 0.811 123.538 122.820 -0.154 0.000 1.917 137 A HA -0.253 4.069 4.320 0.003 0.000 0.219 137 A C 2.546 180.127 177.584 -0.005 0.000 1.182 137 A CA 2.154 54.040 52.037 -0.252 0.000 0.633 137 A CB -1.003 17.591 19.000 -0.676 0.000 0.819 137 A HN 0.457 nan 8.150 nan 0.000 0.448 138 A N -0.491 122.317 122.820 -0.019 0.000 1.883 138 A HA -0.201 4.120 4.320 0.003 0.000 0.217 138 A C 1.962 179.568 177.584 0.037 0.000 1.186 138 A CA 1.805 53.857 52.037 0.026 0.000 0.624 138 A CB -0.503 18.491 19.000 -0.009 0.000 0.822 138 A HN 0.511 nan 8.150 nan 0.000 0.444 139 E N 0.073 120.278 120.200 0.009 0.000 2.077 139 E HA -0.168 4.184 4.350 0.003 0.000 0.193 139 E C 1.867 178.493 176.600 0.044 0.000 0.989 139 E CA 0.983 57.390 56.400 0.011 0.000 0.800 139 E CB -0.290 29.401 29.700 -0.014 0.000 0.746 139 E HN 0.445 nan 8.360 nan 0.000 0.452 140 K N 0.482 120.926 120.400 0.074 0.000 2.211 140 K HA -0.065 4.256 4.320 0.003 0.000 0.204 140 K C 1.998 178.668 176.600 0.117 0.000 1.047 140 K CA 0.573 56.929 56.287 0.116 0.000 0.935 140 K CB -0.144 32.481 32.500 0.207 0.000 0.728 140 K HN 0.218 nan 8.250 nan 0.000 0.452 141 L N -0.242 121.058 121.223 0.129 0.000 2.611 141 L HA 0.109 4.450 4.340 0.003 0.000 0.229 141 L C 0.956 177.859 176.870 0.056 0.000 1.137 141 L CA 0.275 55.172 54.840 0.095 0.000 0.901 141 L CB -0.008 42.131 42.059 0.135 0.000 1.098 141 L HN 0.323 nan 8.230 nan 0.000 0.456 142 G N -0.136 108.693 108.800 0.048 0.000 2.157 142 G HA2 -0.221 3.741 3.960 0.003 0.000 0.248 142 G HA3 -0.221 3.741 3.960 0.003 0.000 0.248 142 G C 0.549 175.469 174.900 0.033 0.000 0.979 142 G CA -0.154 44.966 45.100 0.033 0.000 0.650 142 G HN 0.504 nan 8.290 nan 0.000 0.529 143 G N -0.425 108.397 108.800 0.038 0.000 2.572 143 G HA2 0.529 4.491 3.960 0.003 0.000 0.261 143 G HA3 0.529 4.491 3.960 0.003 0.000 0.261 143 G C -0.054 174.859 174.900 0.023 0.000 1.197 143 G CA -0.475 44.647 45.100 0.036 0.000 0.870 143 G HN 0.375 nan 8.290 nan 0.000 0.548 144 K N 0.895 121.315 120.400 0.033 0.000 2.414 144 K HA 0.512 4.834 4.320 0.003 0.000 0.251 144 K C -0.124 176.495 176.600 0.032 0.000 1.037 144 K CA -0.244 56.059 56.287 0.026 0.000 0.980 144 K CB 1.617 34.142 32.500 0.041 0.000 1.280 144 K HN 0.510 nan 8.250 nan 0.000 0.451 145 A N 2.977 125.776 122.820 -0.035 0.000 2.312 145 A HA 0.558 4.880 4.320 0.003 0.000 0.326 145 A C -1.125 176.367 177.584 -0.153 0.000 1.172 145 A CA -0.692 51.296 52.037 -0.083 0.000 0.821 145 A CB 0.594 19.519 19.000 -0.126 0.000 1.166 145 A HN 0.607 nan 8.150 nan 0.000 0.493 146 L N 2.456 123.592 121.223 -0.145 0.000 2.325 146 L HA 0.732 5.074 4.340 0.003 0.000 0.281 146 L C 0.249 176.984 176.870 -0.226 0.000 1.004 146 L CA -0.019 54.690 54.840 -0.219 0.000 0.823 146 L CB 1.554 43.545 42.059 -0.114 0.000 1.236 146 L HN 0.691 nan 8.230 nan 0.000 0.415 147 G N 5.088 113.762 108.800 -0.210 0.000 2.370 147 G HA2 0.572 4.534 3.960 0.003 0.000 0.317 147 G HA3 0.572 4.534 3.960 0.003 0.000 0.317 147 G C -0.947 174.016 174.900 0.104 0.000 1.162 147 G CA -0.263 44.857 45.100 0.033 0.000 0.922 147 G HN 0.843 nan 8.290 nan 0.000 0.454 148 V N 0.060 119.993 119.914 0.032 0.000 2.667 148 V HA 0.829 4.951 4.120 0.003 0.000 0.308 148 V C -1.067 175.048 176.094 0.035 0.000 1.048 148 V CA -1.160 61.161 62.300 0.035 0.000 0.928 148 V CB 2.312 34.139 31.823 0.007 0.000 1.004 148 V HN 0.567 nan 8.190 nan 0.000 0.444 149 D N 2.052 122.472 120.400 0.033 0.000 2.947 149 D HA 0.379 5.021 4.640 0.003 0.000 0.224 149 D C 0.783 177.093 176.300 0.016 0.000 1.230 149 D CA -0.365 53.645 54.000 0.016 0.000 0.871 149 D CB 2.358 43.161 40.800 0.005 0.000 1.671 149 D HN 0.729 nan 8.370 nan 0.000 0.507 150 I N -0.592 119.985 120.570 0.012 0.000 2.830 150 I HA 0.074 4.246 4.170 0.003 0.000 0.263 150 I C 0.595 176.719 176.117 0.011 0.000 1.230 150 I CA 0.505 61.814 61.300 0.014 0.000 1.480 150 I CB 0.029 38.036 38.000 0.013 0.000 1.095 150 I HN 0.036 nan 8.210 nan 0.000 0.455 151 D N 3.126 123.529 120.400 0.005 0.000 2.396 151 D HA 0.206 4.847 4.640 0.003 0.000 0.225 151 D C -1.469 174.830 176.300 -0.003 0.000 1.121 151 D CA -2.836 51.166 54.000 0.002 0.000 0.853 151 D CB 1.342 42.141 40.800 -0.002 0.000 1.043 151 D HN 0.052 nan 8.370 nan 0.000 0.500 152 P HA -0.104 nan 4.420 nan 0.000 0.226 152 P C 1.429 178.722 177.300 -0.012 0.000 1.153 152 P CA 0.491 63.591 63.100 -0.000 0.000 0.777 152 P CB 0.231 31.936 31.700 0.009 0.000 0.794 153 M N -0.178 119.415 119.600 -0.012 0.000 2.319 153 M HA -0.049 4.433 4.480 0.003 0.000 0.265 153 M C 2.082 178.361 176.300 -0.034 0.000 1.068 153 M CA 1.201 56.491 55.300 -0.016 0.000 1.118 153 M CB -1.312 31.284 32.600 -0.007 0.000 1.395 153 M HN -0.053 nan 8.290 nan 0.000 0.435 154 V N -2.557 117.330 119.914 -0.045 0.000 3.041 154 V HA -0.083 4.039 4.120 0.003 0.000 0.260 154 V C 2.046 178.057 176.094 -0.137 0.000 1.105 154 V CA 0.785 63.040 62.300 -0.076 0.000 1.125 154 V CB -1.018 30.766 31.823 -0.065 0.000 0.730 154 V HN 0.336 nan 8.190 nan 0.000 0.479 155 L N 0.093 121.244 121.223 -0.121 0.000 2.046 155 L HA -0.009 4.332 4.340 0.003 0.000 0.208 155 L C 0.303 177.064 176.870 -0.181 0.000 1.077 155 L CA 1.725 56.462 54.840 -0.171 0.000 0.747 155 L CB -2.006 40.011 42.059 -0.070 0.000 0.896 155 L HN 0.346 nan 8.230 nan 0.000 0.432 156 P HA -0.184 nan 4.420 nan 0.000 0.216 156 P C 1.479 178.715 177.300 -0.106 0.000 1.150 156 P CA 1.281 64.334 63.100 -0.078 0.000 0.837 156 P CB 0.008 31.683 31.700 -0.041 0.000 0.786 157 Q N -0.730 118.997 119.800 -0.122 0.000 2.119 157 Q HA -0.094 4.247 4.340 0.003 0.000 0.201 157 Q C 2.246 178.127 176.000 -0.199 0.000 0.972 157 Q CA 1.551 57.281 55.803 -0.121 0.000 0.847 157 Q CB -0.698 27.983 28.738 -0.095 0.000 0.903 157 Q HN 0.183 nan 8.270 nan 0.000 0.433 158 A N 1.376 123.978 122.820 -0.363 0.000 1.902 158 A HA -0.200 4.121 4.320 0.003 0.000 0.217 158 A C 1.952 179.194 177.584 -0.569 0.000 1.181 158 A CA 1.249 52.880 52.037 -0.677 0.000 0.623 158 A CB -0.273 17.915 19.000 -1.353 0.000 0.818 158 A HN 0.204 nan 8.150 nan 0.000 0.443 159 E N -0.004 119.971 120.200 -0.376 0.000 2.077 159 E HA -0.131 4.220 4.350 0.003 0.000 0.193 159 E C 2.352 178.953 176.600 0.002 0.000 0.989 159 E CA 1.180 57.560 56.400 -0.034 0.000 0.800 159 E CB -0.530 29.183 29.700 0.021 0.000 0.746 159 E HN 0.582 nan 8.360 nan 0.000 0.452 160 A N 2.074 124.867 122.820 -0.044 0.000 1.902 160 A HA -0.195 4.127 4.320 0.003 0.000 0.217 160 A C 1.982 179.559 177.584 -0.011 0.000 1.181 160 A CA 1.429 53.456 52.037 -0.018 0.000 0.623 160 A CB -0.466 18.519 19.000 -0.025 0.000 0.818 160 A HN 0.136 nan 8.150 nan 0.000 0.443 161 N N 0.498 119.175 118.700 -0.037 0.000 2.104 161 N HA -0.137 4.605 4.740 0.003 0.000 0.190 161 N C 1.925 177.448 175.510 0.021 0.000 1.024 161 N CA 1.566 54.602 53.050 -0.023 0.000 0.853 161 N CB -0.595 37.860 38.487 -0.053 0.000 1.008 161 N HN 0.468 nan 8.380 nan 0.000 0.424 162 A N 1.537 124.402 122.820 0.074 0.000 1.883 162 A HA -0.172 4.150 4.320 0.003 0.000 0.217 162 A C 2.139 179.766 177.584 0.072 0.000 1.186 162 A CA 1.558 53.671 52.037 0.127 0.000 0.624 162 A CB -0.459 18.699 19.000 0.263 0.000 0.822 162 A HN 0.277 nan 8.150 nan 0.000 0.444 163 K N -0.752 119.684 120.400 0.059 0.000 2.147 163 K HA -0.090 4.232 4.320 0.003 0.000 0.205 163 K C 2.119 178.736 176.600 0.029 0.000 1.049 163 K CA 1.186 57.498 56.287 0.041 0.000 0.936 163 K CB -0.161 32.361 32.500 0.036 0.000 0.722 163 K HN 0.399 nan 8.250 nan 0.000 0.446 164 R N 0.490 121.003 120.500 0.022 0.000 2.237 164 R HA -0.017 4.324 4.340 0.003 0.000 0.219 164 R C 1.165 177.473 176.300 0.013 0.000 1.080 164 R CA 0.753 56.860 56.100 0.012 0.000 0.995 164 R CB -0.021 30.277 30.300 -0.002 0.000 0.875 164 R HN 0.238 nan 8.270 nan 0.000 0.462 165 N N -0.746 117.966 118.700 0.020 0.000 2.184 165 N HA 0.040 4.781 4.740 0.003 0.000 0.206 165 N C 0.545 176.072 175.510 0.028 0.000 1.151 165 N CA 0.718 53.781 53.050 0.021 0.000 0.878 165 N CB 1.611 40.108 38.487 0.018 0.000 1.014 165 N HN 0.264 nan 8.380 nan 0.000 0.512 166 G N 1.556 110.373 108.800 0.029 0.000 2.198 166 G HA2 -0.258 3.704 3.960 0.003 0.000 0.260 166 G HA3 -0.258 3.704 3.960 0.003 0.000 0.260 166 G C 0.129 175.045 174.900 0.027 0.000 1.025 166 G CA 0.908 46.024 45.100 0.028 0.000 0.769 166 G HN 0.310 nan 8.290 nan 0.000 0.507 167 V N -4.417 115.515 119.914 0.030 0.000 3.001 167 V HA 0.917 5.038 4.120 0.003 0.000 0.314 167 V C 0.121 176.226 176.094 0.019 0.000 1.099 167 V CA -1.743 60.569 62.300 0.021 0.000 0.989 167 V CB 2.074 33.908 31.823 0.019 0.000 1.040 167 V HN 0.197 nan 8.190 nan 0.000 0.434 168 R N 2.173 122.667 120.500 -0.010 0.000 2.585 168 R HA 0.438 4.780 4.340 0.003 0.000 0.278 168 R C -2.744 173.487 176.300 -0.115 0.000 1.663 168 R CA -1.349 54.733 56.100 -0.030 0.000 1.592 168 R CB 1.408 31.701 30.300 -0.012 0.000 1.200 168 R HN 0.678 nan 8.270 nan 0.000 0.611 169 P HA 0.088 nan 4.420 nan 0.000 0.274 169 P C -0.682 176.285 177.300 -0.556 0.000 1.246 169 P CA -0.530 62.316 63.100 -0.423 0.000 0.795 169 P CB 0.901 32.220 31.700 -0.634 0.000 1.006 170 R N 0.930 121.128 120.500 -0.503 0.000 2.308 170 R HA 0.438 4.780 4.340 0.003 0.000 0.305 170 R C -0.959 174.980 176.300 -0.601 0.000 1.053 170 R CA -0.288 55.552 56.100 -0.434 0.000 0.957 170 R CB 0.002 30.102 30.300 -0.333 0.000 1.022 170 R HN 0.338 nan 8.270 nan 0.000 0.461 171 F N 4.553 124.439 119.950 -0.106 0.000 2.508 171 F HA 0.514 5.043 4.527 0.003 0.000 0.325 171 F C -0.490 175.250 175.800 -0.100 0.000 1.090 171 F CA -1.082 56.862 58.000 -0.093 0.000 0.945 171 F CB 1.887 40.853 39.000 -0.058 0.000 1.156 171 F HN 0.301 nan 8.300 nan 0.000 0.463 172 L N 2.214 123.506 121.223 0.114 0.000 2.472 172 L HA 0.349 4.690 4.340 0.003 0.000 0.260 172 L C -0.776 176.126 176.870 0.053 0.000 0.963 172 L CA -0.447 54.414 54.840 0.034 0.000 0.829 172 L CB 2.163 44.184 42.059 -0.063 0.000 1.348 172 L HN 0.621 nan 8.230 nan 0.000 0.408 173 E N 2.717 122.947 120.200 0.051 0.000 2.338 173 E HA 0.555 4.906 4.350 0.003 0.000 0.272 173 E C 0.036 176.666 176.600 0.051 0.000 1.029 173 E CA 0.689 57.116 56.400 0.044 0.000 0.872 173 E CB 0.689 30.413 29.700 0.040 0.000 1.015 173 E HN 0.922 nan 8.360 nan 0.000 0.417 174 G N 2.084 110.910 108.800 0.043 0.000 2.280 174 G HA2 -0.046 3.916 3.960 0.003 0.000 0.277 174 G HA3 -0.046 3.916 3.960 0.003 0.000 0.277 174 G C -0.696 174.228 174.900 0.041 0.000 1.288 174 G CA -0.143 44.985 45.100 0.047 0.000 1.075 174 G HN 0.638 nan 8.290 nan 0.000 0.480 175 S N -2.382 113.348 115.700 0.049 0.000 3.605 175 S HA 0.640 5.112 4.470 0.003 0.000 0.301 175 S C 1.311 175.950 174.600 0.066 0.000 1.083 175 S CA 0.353 58.579 58.200 0.044 0.000 1.109 175 S CB 0.681 63.900 63.200 0.032 0.000 1.364 175 S HN 1.017 nan 8.310 nan 0.000 0.758 176 L N 2.288 123.555 121.223 0.075 0.000 2.043 176 L HA -0.076 4.265 4.340 0.003 0.000 0.212 176 L C 2.206 179.150 176.870 0.123 0.000 1.075 176 L CA 2.336 57.241 54.840 0.108 0.000 0.752 176 L CB -1.749 40.381 42.059 0.118 0.000 0.891 176 L HN 0.722 nan 8.230 nan 0.000 0.432 177 E N -0.557 119.699 120.200 0.095 0.000 2.058 177 E HA -0.200 4.151 4.350 0.003 0.000 0.194 177 E C 2.145 178.817 176.600 0.121 0.000 0.997 177 E CA 1.431 57.886 56.400 0.092 0.000 0.801 177 E CB -0.856 28.883 29.700 0.064 0.000 0.746 177 E HN 0.415 nan 8.360 nan 0.000 0.450 178 A N 1.038 123.935 122.820 0.129 0.000 2.015 178 A HA 0.107 4.428 4.320 0.003 0.000 0.219 178 A C 2.379 180.133 177.584 0.283 0.000 1.163 178 A CA 1.575 53.716 52.037 0.174 0.000 0.646 178 A CB -0.699 18.385 19.000 0.140 0.000 0.806 178 A HN 0.330 nan 8.150 nan 0.000 0.448 179 A N -0.890 122.090 122.820 0.266 0.000 2.067 179 A HA 0.162 4.483 4.320 0.003 0.000 0.217 179 A C 1.934 179.814 177.584 0.492 0.000 1.156 179 A CA 1.173 53.449 52.037 0.398 0.000 0.683 179 A CB -0.436 18.712 19.000 0.247 0.000 0.808 179 A HN 0.437 nan 8.150 nan 0.000 0.455 180 L N 0.590 121.995 121.223 0.304 0.000 1.990 180 L HA -0.112 4.229 4.340 0.003 0.000 0.213 180 L C -0.735 176.190 176.870 0.091 0.000 1.072 180 L CA 2.499 57.457 54.840 0.197 0.000 0.755 180 L CB -1.173 40.958 42.059 0.120 0.000 0.889 180 L HN 0.209 nan 8.230 nan 0.000 0.432 181 P HA -0.107 nan 4.420 nan 0.000 0.228 181 P C 1.053 178.140 177.300 -0.355 0.000 1.151 181 P CA 1.329 64.304 63.100 -0.208 0.000 0.770 181 P CB -0.079 31.418 31.700 -0.340 0.000 0.786 182 F N -1.398 118.553 119.950 0.002 0.000 2.746 182 F HA 0.288 4.816 4.527 0.002 0.000 0.297 182 F C 1.900 177.475 175.800 -0.374 0.000 1.113 182 F CA -0.060 57.908 58.000 -0.054 0.000 1.367 182 F CB -0.426 38.642 39.000 0.113 0.000 1.111 182 F HN -0.133 nan 8.300 nan 0.000 0.590 183 G N 0.355 108.937 108.800 -0.364 0.000 2.543 183 G HA2 0.409 4.371 3.960 0.003 0.000 0.267 183 G HA3 0.409 4.371 3.960 0.003 0.000 0.267 183 G C -2.261 172.402 174.900 -0.397 0.000 1.406 183 G CA -0.948 43.619 45.100 -0.888 0.000 1.048 183 G HN -0.161 nan 8.290 nan 0.000 0.548 184 P HA 0.353 nan 4.420 nan 0.000 0.274 184 P C -1.259 175.805 177.300 -0.394 0.000 1.246 184 P CA -0.155 62.801 63.100 -0.240 0.000 0.795 184 P CB 0.761 32.426 31.700 -0.059 0.000 1.006 185 F N -0.530 119.451 119.950 0.051 0.000 2.470 185 F HA 0.243 4.772 4.527 0.003 0.000 0.329 185 F C 1.704 177.527 175.800 0.039 0.000 1.072 185 F CA -0.309 57.716 58.000 0.043 0.000 0.989 185 F CB 0.910 39.933 39.000 0.039 0.000 1.193 185 F HN 0.219 nan 8.300 nan 0.000 0.481 186 D N 0.890 121.421 120.400 0.219 0.000 2.194 186 D HA 0.029 4.671 4.640 0.003 0.000 0.204 186 D C -0.010 176.371 176.300 0.135 0.000 0.964 186 D CA 1.319 55.403 54.000 0.140 0.000 0.846 186 D CB 0.637 41.500 40.800 0.105 0.000 0.962 186 D HN 0.218 nan 8.370 nan 0.000 0.490 187 L N 0.789 122.097 121.223 0.142 0.000 2.464 187 L HA 0.347 4.688 4.340 0.003 0.000 0.266 187 L C -1.810 175.057 176.870 -0.006 0.000 0.965 187 L CA -0.835 54.042 54.840 0.062 0.000 0.833 187 L CB 2.501 44.587 42.059 0.044 0.000 1.296 187 L HN -0.205 nan 8.230 nan 0.000 0.405 188 L N 5.611 126.791 121.223 -0.072 0.000 2.313 188 L HA 0.732 5.074 4.340 0.003 0.000 0.283 188 L C -1.469 175.277 176.870 -0.206 0.000 1.013 188 L CA -0.255 54.474 54.840 -0.185 0.000 0.816 188 L CB 1.848 43.758 42.059 -0.248 0.000 1.236 188 L HN 0.405 nan 8.230 nan 0.000 0.419 189 V N 5.472 125.271 119.914 -0.192 0.000 2.448 189 V HA 0.923 5.045 4.120 0.003 0.000 0.295 189 V C -0.566 175.441 176.094 -0.145 0.000 1.025 189 V CA 0.173 62.379 62.300 -0.156 0.000 0.859 189 V CB 1.461 33.225 31.823 -0.099 0.000 0.988 189 V HN 1.069 nan 8.190 nan 0.000 0.431 190 A N 5.127 127.875 122.820 -0.120 0.000 2.499 190 A HA 0.552 4.873 4.320 0.003 0.000 0.280 190 A C -0.667 176.974 177.584 0.095 0.000 1.135 190 A CA -0.550 51.477 52.037 -0.017 0.000 0.744 190 A CB 0.756 19.759 19.000 0.006 0.000 1.213 190 A HN 0.754 nan 8.150 nan 0.000 0.434 191 N N 3.513 122.239 118.700 0.044 0.000 2.767 191 N HA 0.511 5.253 4.740 0.003 0.000 0.238 191 N C -0.142 175.354 175.510 -0.023 0.000 1.083 191 N CA 0.008 53.083 53.050 0.042 0.000 0.964 191 N CB -0.237 38.258 38.487 0.014 0.000 1.252 191 N HN 0.651 nan 8.380 nan 0.000 0.512 192 L N 1.535 122.757 121.223 -0.002 0.000 2.726 192 L HA 0.594 4.936 4.340 0.003 0.000 0.220 192 L C -0.718 176.118 176.870 -0.057 0.000 1.692 192 L CA -0.848 53.883 54.840 -0.183 0.000 2.831 192 L CB 0.058 41.822 42.059 -0.493 0.000 2.626 192 L HN 0.319 nan 8.230 nan 0.000 0.786 193 Y N -2.916 117.216 120.300 -0.281 0.000 2.609 193 Y HA 0.690 5.241 4.550 0.003 0.000 0.336 193 Y C 0.468 176.317 175.900 -0.085 0.000 1.129 193 Y CA -0.757 57.293 58.100 -0.083 0.000 1.040 193 Y CB 1.000 39.430 38.460 -0.051 0.000 1.310 193 Y HN 0.323 nan 8.280 nan 0.000 0.460 194 A N 1.104 124.075 122.820 0.252 0.000 1.903 194 A HA -0.245 4.076 4.320 0.003 0.000 0.219 194 A C 1.579 179.221 177.584 0.098 0.000 1.191 194 A CA 2.562 54.725 52.037 0.210 0.000 0.638 194 A CB -0.829 18.281 19.000 0.184 0.000 0.823 194 A HN 0.935 nan 8.150 nan 0.000 0.451 195 E N -0.896 119.397 120.200 0.154 0.000 2.150 195 E HA -0.088 4.263 4.350 0.003 0.000 0.193 195 E C 1.828 178.375 176.600 -0.089 0.000 0.985 195 E CA 0.863 57.319 56.400 0.094 0.000 0.814 195 E CB -0.235 29.597 29.700 0.219 0.000 0.752 195 E HN 0.496 nan 8.360 nan 0.000 0.466 196 L N 0.353 121.302 121.223 -0.457 0.000 2.072 196 L HA -0.111 4.231 4.340 0.003 0.000 0.205 196 L C 1.876 178.507 176.870 -0.399 0.000 1.079 196 L CA 1.814 56.292 54.840 -0.604 0.000 0.752 196 L CB -0.514 40.827 42.059 -1.198 0.000 0.906 196 L HN 0.208 nan 8.230 nan 0.000 0.436 197 H N -0.281 118.646 119.070 -0.238 0.000 2.353 197 H HA -0.101 4.457 4.556 0.003 0.000 0.298 197 H C 2.134 177.337 175.328 -0.208 0.000 1.103 197 H CA 1.499 57.479 56.048 -0.113 0.000 1.293 197 H CB -0.597 29.176 29.762 0.019 0.000 1.372 197 H HN 0.474 nan 8.280 nan 0.000 0.501 198 A N 0.999 123.802 122.820 -0.028 0.000 1.902 198 A HA -0.056 4.265 4.320 0.003 0.000 0.217 198 A C 2.685 180.199 177.584 -0.117 0.000 1.181 198 A CA 1.785 53.785 52.037 -0.063 0.000 0.623 198 A CB -0.760 18.227 19.000 -0.021 0.000 0.818 198 A HN 0.442 nan 8.150 nan 0.000 0.443 199 A N -1.423 121.313 122.820 -0.139 0.000 2.014 199 A HA 0.157 4.479 4.320 0.003 0.000 0.218 199 A C 1.763 179.220 177.584 -0.212 0.000 1.163 199 A CA 1.360 53.312 52.037 -0.142 0.000 0.652 199 A CB -0.249 18.680 19.000 -0.117 0.000 0.808 199 A HN 0.379 nan 8.150 nan 0.000 0.449 200 L N -1.233 119.773 121.223 -0.361 0.000 2.585 200 L HA 0.293 4.634 4.340 0.003 0.000 0.226 200 L C 2.574 178.991 176.870 -0.756 0.000 1.113 200 L CA 0.808 55.306 54.840 -0.570 0.000 0.876 200 L CB -0.740 40.849 42.059 -0.783 0.000 1.072 200 L HN 0.349 nan 8.230 nan 0.000 0.468 201 A N 1.024 123.525 122.820 -0.532 0.000 1.903 201 A HA -0.188 4.133 4.320 0.003 0.000 0.219 201 A C -0.106 177.480 177.584 0.004 0.000 1.191 201 A CA 2.180 54.057 52.037 -0.266 0.000 0.638 201 A CB -1.842 17.085 19.000 -0.122 0.000 0.823 201 A HN 0.326 nan 8.150 nan 0.000 0.451 202 P HA -0.121 nan 4.420 nan 0.000 0.217 202 P C 1.382 178.719 177.300 0.062 0.000 1.150 202 P CA 1.303 64.426 63.100 0.039 0.000 0.832 202 P CB -0.111 31.585 31.700 -0.006 0.000 0.787 203 R N -1.867 118.634 120.500 0.001 0.000 2.153 203 R HA -0.034 4.307 4.340 0.003 0.000 0.218 203 R C 2.434 178.860 176.300 0.209 0.000 1.072 203 R CA 0.868 57.002 56.100 0.058 0.000 0.990 203 R CB -0.690 29.610 30.300 -0.001 0.000 0.889 203 R HN 0.342 nan 8.270 nan 0.000 0.452 204 Y N 0.441 120.819 120.300 0.131 0.000 2.128 204 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 204 Y C 2.751 178.850 175.900 0.332 0.000 1.154 204 Y CA 0.750 58.962 58.100 0.186 0.000 1.149 204 Y CB -0.103 38.410 38.460 0.089 0.000 0.976 204 Y HN 0.060 nan 8.280 nan 0.000 0.505 205 R N 0.928 121.744 120.500 0.525 0.000 2.081 205 R HA -0.184 4.157 4.340 0.003 0.000 0.235 205 R C 1.802 178.171 176.300 0.115 0.000 1.131 205 R CA 1.804 58.016 56.100 0.185 0.000 0.960 205 R CB -0.155 30.091 30.300 -0.089 0.000 0.856 205 R HN 0.443 nan 8.270 nan 0.000 0.436 206 E N -0.436 119.841 120.200 0.129 0.000 2.204 206 E HA -0.139 4.212 4.350 0.003 0.000 0.194 206 E C 1.663 178.344 176.600 0.136 0.000 0.989 206 E CA 0.931 57.389 56.400 0.097 0.000 0.824 206 E CB 0.028 29.777 29.700 0.081 0.000 0.756 206 E HN 0.416 nan 8.360 nan 0.000 0.477 207 A N 0.625 123.569 122.820 0.207 0.000 2.119 207 A HA 0.060 4.382 4.320 0.003 0.000 0.216 207 A C 0.983 178.740 177.584 0.287 0.000 1.152 207 A CA 0.387 52.585 52.037 0.268 0.000 0.708 207 A CB 0.024 19.201 19.000 0.295 0.000 0.805 207 A HN 0.046 nan 8.150 nan 0.000 0.460 208 L N 0.445 121.797 121.223 0.216 0.000 2.331 208 L HA 0.441 4.783 4.340 0.003 0.000 0.275 208 L C 0.264 177.194 176.870 0.100 0.000 1.022 208 L CA -1.268 53.684 54.840 0.186 0.000 0.812 208 L CB 1.831 44.009 42.059 0.197 0.000 1.257 208 L HN 0.177 nan 8.230 nan 0.000 0.435 209 V N 0.032 119.994 119.914 0.079 0.000 3.139 209 V HA 0.201 4.323 4.120 0.003 0.000 0.307 209 V C -2.273 173.836 176.094 0.025 0.000 1.095 209 V CA -1.571 60.750 62.300 0.035 0.000 1.160 209 V CB -0.508 31.331 31.823 0.026 0.000 1.003 209 V HN 0.569 nan 8.190 nan 0.000 0.489 210 P HA 0.260 nan 4.420 nan 0.000 0.262 210 P C 0.980 178.285 177.300 0.009 0.000 1.182 210 P CA 1.828 64.923 63.100 -0.007 0.000 0.761 210 P CB 0.534 32.227 31.700 -0.011 0.000 0.795 211 G N 1.972 110.777 108.800 0.008 0.000 2.179 211 G HA2 -0.184 3.778 3.960 0.003 0.000 0.260 211 G HA3 -0.184 3.778 3.960 0.003 0.000 0.260 211 G C 0.672 175.607 174.900 0.058 0.000 0.977 211 G CA -0.124 44.995 45.100 0.030 0.000 0.641 211 G HN 0.885 nan 8.290 nan 0.000 0.533 212 G N -0.144 108.697 108.800 0.068 0.000 2.667 212 G HA2 0.615 4.576 3.960 0.003 0.000 0.250 212 G HA3 0.615 4.576 3.960 0.003 0.000 0.250 212 G C 0.275 175.263 174.900 0.146 0.000 1.212 212 G CA 0.265 45.427 45.100 0.104 0.000 0.874 212 G HN 1.173 nan 8.290 nan 0.000 0.561 213 R N -1.300 119.284 120.500 0.140 0.000 2.837 213 R HA 0.766 5.107 4.340 0.003 0.000 0.271 213 R C -1.144 175.192 176.300 0.060 0.000 0.993 213 R CA -0.946 55.235 56.100 0.134 0.000 0.931 213 R CB 1.877 32.216 30.300 0.065 0.000 1.206 213 R HN 0.711 nan 8.270 nan 0.000 0.474 214 A N 2.793 125.614 122.820 0.002 0.000 2.343 214 A HA 0.591 4.913 4.320 0.003 0.000 0.316 214 A C -0.892 176.566 177.584 -0.209 0.000 1.104 214 A CA -0.965 50.973 52.037 -0.166 0.000 0.768 214 A CB 1.227 20.025 19.000 -0.337 0.000 1.213 214 A HN 0.625 nan 8.150 nan 0.000 0.456 215 L N 3.354 124.430 121.223 -0.244 0.000 2.318 215 L HA 0.416 4.757 4.340 0.003 0.000 0.277 215 L C -1.314 175.423 176.870 -0.223 0.000 1.008 215 L CA -0.651 54.052 54.840 -0.228 0.000 0.846 215 L CB 1.131 43.070 42.059 -0.199 0.000 1.220 215 L HN 0.443 nan 8.230 nan 0.000 0.423 216 L N 2.920 124.002 121.223 -0.235 0.000 2.305 216 L HA 0.691 5.032 4.340 0.003 0.000 0.284 216 L C 0.240 177.004 176.870 -0.177 0.000 1.013 216 L CA 0.272 54.892 54.840 -0.366 0.000 0.819 216 L CB 1.608 43.289 42.059 -0.630 0.000 1.227 216 L HN 0.507 nan 8.230 nan 0.000 0.417 217 T N 0.730 115.273 114.554 -0.019 0.000 2.669 217 T HA 0.644 4.996 4.350 0.003 0.000 0.283 217 T C 0.442 175.296 174.700 0.256 0.000 1.019 217 T CA 0.123 62.292 62.100 0.117 0.000 1.039 217 T CB 1.463 70.378 68.868 0.079 0.000 1.374 217 T HN 0.884 nan 8.240 nan 0.000 0.523 218 G N 0.816 109.756 108.800 0.233 0.000 2.132 218 G HA2 -0.152 3.809 3.960 0.003 0.000 0.234 218 G HA3 -0.152 3.809 3.960 0.003 0.000 0.234 218 G C -0.035 175.164 174.900 0.499 0.000 0.989 218 G CA 0.263 45.515 45.100 0.253 0.000 0.676 218 G HN 0.758 nan 8.290 nan 0.000 0.522 219 I N 1.200 122.065 120.570 0.492 0.000 2.307 219 I HA 0.327 4.499 4.170 0.003 0.000 0.289 219 I C 0.473 176.772 176.117 0.303 0.000 1.021 219 I CA -1.228 60.296 61.300 0.373 0.000 1.224 219 I CB 1.150 39.304 38.000 0.256 0.000 1.376 219 I HN -0.119 nan 8.210 nan 0.000 0.470 220 L N 7.596 128.878 121.223 0.099 0.000 2.499 220 L HA 0.041 4.382 4.340 0.003 0.000 0.273 220 L C 1.684 178.502 176.870 -0.087 0.000 1.195 220 L CA 0.629 55.343 54.840 -0.209 0.000 0.882 220 L CB -0.097 41.808 42.059 -0.258 0.000 1.133 220 L HN 0.598 nan 8.230 nan 0.000 0.483 221 K N 1.767 122.091 120.400 -0.126 0.000 2.077 221 K HA -0.235 4.087 4.320 0.003 0.000 0.213 221 K C 0.834 177.414 176.600 -0.033 0.000 1.051 221 K CA 2.215 58.469 56.287 -0.054 0.000 0.929 221 K CB 0.147 32.604 32.500 -0.071 0.000 0.715 221 K HN 0.669 nan 8.250 nan 0.000 0.451 222 D N -0.411 119.956 120.400 -0.055 0.000 2.348 222 D HA -0.069 4.573 4.640 0.003 0.000 0.216 222 D C 1.527 177.820 176.300 -0.011 0.000 0.970 222 D CA 0.651 54.631 54.000 -0.033 0.000 0.889 222 D CB 0.129 40.901 40.800 -0.048 0.000 0.912 222 D HN 0.124 nan 8.370 nan 0.000 0.524 223 R N 0.202 120.702 120.500 -0.001 0.000 2.312 223 R HA 0.300 4.642 4.340 0.003 0.000 0.205 223 R C 1.790 178.123 176.300 0.056 0.000 0.904 223 R CA 0.254 56.373 56.100 0.031 0.000 1.052 223 R CB -0.037 30.292 30.300 0.048 0.000 1.014 223 R HN 0.055 nan 8.270 nan 0.000 0.503 224 A N 2.675 125.526 122.820 0.053 0.000 1.940 224 A HA -0.083 4.238 4.320 0.003 0.000 0.219 224 A C -0.505 177.118 177.584 0.066 0.000 1.176 224 A CA 1.101 53.179 52.037 0.069 0.000 0.631 224 A CB -1.206 17.830 19.000 0.059 0.000 0.814 224 A HN 0.132 nan 8.150 nan 0.000 0.446 225 P HA -0.171 nan 4.420 nan 0.000 0.216 225 P C 1.378 178.704 177.300 0.043 0.000 1.150 225 P CA 0.961 64.087 63.100 0.044 0.000 0.843 225 P CB -0.184 31.533 31.700 0.030 0.000 0.787 226 L N -1.508 119.740 121.223 0.041 0.000 2.046 226 L HA -0.152 4.190 4.340 0.003 0.000 0.208 226 L C 2.355 179.244 176.870 0.031 0.000 1.077 226 L CA 1.367 56.227 54.840 0.035 0.000 0.747 226 L CB -1.236 40.847 42.059 0.040 0.000 0.896 226 L HN -0.118 nan 8.230 nan 0.000 0.432 227 V N -0.322 119.622 119.914 0.050 0.000 2.307 227 V HA -0.225 3.897 4.120 0.003 0.000 0.245 227 V C 2.610 178.701 176.094 -0.006 0.000 1.045 227 V CA 1.573 63.891 62.300 0.030 0.000 1.024 227 V CB -0.693 31.174 31.823 0.073 0.000 0.651 227 V HN 0.387 nan 8.190 nan 0.000 0.449 228 R N 0.029 120.575 120.500 0.077 0.000 2.083 228 R HA -0.236 4.105 4.340 0.003 0.000 0.237 228 R C 2.414 178.742 176.300 0.047 0.000 1.137 228 R CA 1.996 58.170 56.100 0.124 0.000 0.951 228 R CB -0.377 30.006 30.300 0.139 0.000 0.851 228 R HN 0.660 nan 8.270 nan 0.000 0.434 229 E N 0.545 120.762 120.200 0.030 0.000 2.047 229 E HA -0.173 4.179 4.350 0.003 0.000 0.191 229 E C 1.963 178.560 176.600 -0.005 0.000 0.987 229 E CA 1.146 57.557 56.400 0.018 0.000 0.799 229 E CB -0.021 29.690 29.700 0.018 0.000 0.752 229 E HN 0.360 nan 8.360 nan 0.000 0.449 230 A N 0.861 123.665 122.820 -0.028 0.000 1.898 230 A HA -0.150 4.172 4.320 0.003 0.000 0.216 230 A C 2.160 179.706 177.584 -0.064 0.000 1.181 230 A CA 1.385 53.395 52.037 -0.045 0.000 0.620 230 A CB -0.320 18.645 19.000 -0.058 0.000 0.819 230 A HN 0.271 nan 8.150 nan 0.000 0.442 231 M N -0.485 119.015 119.600 -0.165 0.000 2.200 231 M HA -0.029 4.453 4.480 0.003 0.000 0.265 231 M C 2.511 178.803 176.300 -0.014 0.000 1.066 231 M CA 1.461 56.601 55.300 -0.268 0.000 1.127 231 M CB -1.471 30.511 32.600 -1.030 0.000 1.379 231 M HN 0.477 nan 8.290 nan 0.000 0.420 232 A N 0.359 123.178 122.820 -0.001 0.000 1.902 232 A HA -0.014 4.308 4.320 0.003 0.000 0.217 232 A C 2.407 180.027 177.584 0.061 0.000 1.181 232 A CA 1.940 54.023 52.037 0.076 0.000 0.623 232 A CB -1.433 17.614 19.000 0.078 0.000 0.818 232 A HN 0.511 nan 8.150 nan 0.000 0.443 233 G N -0.739 108.083 108.800 0.037 0.000 2.432 233 G HA2 0.063 4.024 3.960 0.003 0.000 0.219 233 G HA3 0.063 4.024 3.960 0.003 0.000 0.219 233 G C 1.497 176.418 174.900 0.035 0.000 1.135 233 G CA 1.154 46.270 45.100 0.027 0.000 0.767 233 G HN 0.829 nan 8.290 nan 0.000 0.550 234 A N -0.533 122.330 122.820 0.073 0.000 2.208 234 A HA 0.466 4.787 4.320 0.003 0.000 0.209 234 A C 1.970 179.569 177.584 0.025 0.000 1.161 234 A CA 1.359 53.454 52.037 0.097 0.000 0.782 234 A CB -0.310 18.831 19.000 0.235 0.000 0.816 234 A HN 1.568 nan 8.150 nan 0.000 0.477 235 G N -2.265 106.553 108.800 0.030 0.000 2.144 235 G HA2 -0.206 3.756 3.960 0.003 0.000 0.218 235 G HA3 -0.206 3.756 3.960 0.003 0.000 0.218 235 G C -0.047 174.798 174.900 -0.093 0.000 0.988 235 G CA -0.103 44.966 45.100 -0.052 0.000 0.659 235 G HN 0.275 nan 8.290 nan 0.000 0.522 236 F N 0.988 120.940 119.950 0.003 0.000 2.389 236 F HA 0.649 5.178 4.527 0.003 0.000 0.337 236 F C 1.381 177.256 175.800 0.125 0.000 1.112 236 F CA -0.182 57.849 58.000 0.050 0.000 1.192 236 F CB 0.761 39.744 39.000 -0.029 0.000 1.185 236 F HN -0.033 nan 8.300 nan 0.000 0.552 237 R N 3.045 123.766 120.500 0.368 0.000 2.460 237 R HA 0.367 4.709 4.340 0.003 0.000 0.303 237 R C -2.613 173.881 176.300 0.324 0.000 0.968 237 R CA -1.994 54.271 56.100 0.276 0.000 0.889 237 R CB 0.861 31.255 30.300 0.156 0.000 1.123 237 R HN 0.282 nan 8.270 nan 0.000 0.455 238 P HA 0.025 nan 4.420 nan 0.000 0.271 238 P C -0.196 177.069 177.300 -0.057 0.000 1.216 238 P CA 0.098 63.179 63.100 -0.031 0.000 0.771 238 P CB 0.997 32.688 31.700 -0.015 0.000 0.864 239 L N 1.894 123.025 121.223 -0.154 0.000 2.435 239 L HA 0.234 4.575 4.340 0.003 0.000 0.195 239 L C 1.131 177.973 176.870 -0.046 0.000 1.072 239 L CA 0.700 55.513 54.840 -0.045 0.000 0.833 239 L CB -0.076 41.993 42.059 0.016 0.000 1.081 239 L HN 0.492 nan 8.230 nan 0.000 0.485 240 E N -0.966 119.170 120.200 -0.106 0.000 2.422 240 E HA 0.423 4.774 4.350 0.003 0.000 0.280 240 E C -1.506 175.025 176.600 -0.114 0.000 1.091 240 E CA -0.869 55.492 56.400 -0.065 0.000 0.849 240 E CB 1.545 31.254 29.700 0.015 0.000 1.353 240 E HN -0.041 nan 8.360 nan 0.000 0.449 241 E N -0.159 120.002 120.200 -0.066 0.000 2.317 241 E HA 0.706 5.058 4.350 0.003 0.000 0.270 241 E C -1.413 175.180 176.600 -0.012 0.000 0.885 241 E CA -1.332 55.035 56.400 -0.055 0.000 0.760 241 E CB 2.288 31.960 29.700 -0.048 0.000 1.227 241 E HN 0.606 nan 8.360 nan 0.000 0.434 242 A N 1.199 124.021 122.820 0.004 0.000 2.454 242 A HA 0.892 5.214 4.320 0.003 0.000 0.302 242 A C -1.391 176.219 177.584 0.042 0.000 1.079 242 A CA -0.472 51.579 52.037 0.024 0.000 0.731 242 A CB 1.835 20.854 19.000 0.032 0.000 1.299 242 A HN 0.596 nan 8.150 nan 0.000 0.413 243 A N 0.683 123.531 122.820 0.048 0.000 2.475 243 A HA 0.843 5.165 4.320 0.003 0.000 0.301 243 A C -0.851 176.778 177.584 0.074 0.000 1.059 243 A CA -0.379 51.699 52.037 0.069 0.000 0.710 243 A CB 1.510 20.540 19.000 0.051 0.000 1.288 243 A HN 0.896 nan 8.150 nan 0.000 0.408 244 E N 1.078 121.345 120.200 0.111 0.000 2.313 244 E HA 0.474 4.826 4.350 0.003 0.000 0.280 244 E C 0.544 177.238 176.600 0.156 0.000 0.898 244 E CA 0.300 56.763 56.400 0.104 0.000 0.803 244 E CB 1.236 30.983 29.700 0.079 0.000 1.286 244 E HN 2.083 nan 8.360 nan 0.000 0.401 245 G N 3.986 112.847 108.800 0.101 0.000 2.591 245 G HA2 -0.406 3.556 3.960 0.003 0.000 0.298 245 G HA3 -0.406 3.556 3.960 0.003 0.000 0.298 245 G C 0.774 175.686 174.900 0.020 0.000 1.195 245 G CA 0.572 45.723 45.100 0.086 0.000 0.989 245 G HN 0.660 nan 8.290 nan 0.000 0.551 246 E N 0.057 120.208 120.200 -0.082 0.000 2.418 246 E HA 0.043 4.394 4.350 0.003 0.000 0.197 246 E C 0.295 176.632 176.600 -0.439 0.000 1.026 246 E CA 0.634 56.803 56.400 -0.384 0.000 0.862 246 E CB 0.066 29.325 29.700 -0.735 0.000 0.799 246 E HN 0.403 nan 8.360 nan 0.000 0.518 247 W N 0.398 121.715 121.300 0.028 0.000 2.639 247 W HA 0.396 5.058 4.660 0.003 0.000 0.347 247 W C -0.263 176.278 176.519 0.036 0.000 1.067 247 W CA -0.928 56.446 57.345 0.048 0.000 1.218 247 W CB 1.019 30.516 29.460 0.063 0.000 1.393 247 W HN -0.335 nan 8.180 nan 0.000 0.557 248 V N 0.742 120.831 119.914 0.291 0.000 3.040 248 V HA 0.773 4.895 4.120 0.003 0.000 0.312 248 V C -1.524 174.659 176.094 0.149 0.000 1.115 248 V CA -1.498 60.902 62.300 0.167 0.000 0.998 248 V CB 1.664 33.547 31.823 0.099 0.000 1.042 248 V HN 0.615 nan 8.190 nan 0.000 0.433 249 L N 3.283 124.555 121.223 0.081 0.000 2.341 249 L HA 0.747 5.089 4.340 0.003 0.000 0.278 249 L C -1.316 175.541 176.870 -0.021 0.000 1.005 249 L CA -0.595 54.264 54.840 0.031 0.000 0.818 249 L CB 1.541 43.613 42.059 0.022 0.000 1.259 249 L HN 0.775 nan 8.230 nan 0.000 0.418 250 L N 5.549 126.737 121.223 -0.058 0.000 2.325 250 L HA 0.760 5.102 4.340 0.003 0.000 0.281 250 L C -0.177 176.544 176.870 -0.249 0.000 1.004 250 L CA -0.593 54.158 54.840 -0.147 0.000 0.823 250 L CB 1.704 43.763 42.059 -0.001 0.000 1.236 250 L HN 0.709 nan 8.230 nan 0.000 0.415 251 A N 3.438 126.022 122.820 -0.393 0.000 2.305 251 A HA 0.817 5.139 4.320 0.003 0.000 0.322 251 A C -1.431 175.822 177.584 -0.552 0.000 1.187 251 A CA -0.239 51.572 52.037 -0.377 0.000 0.825 251 A CB 0.588 19.396 19.000 -0.320 0.000 1.164 251 A HN 0.610 nan 8.150 nan 0.000 0.498 252 Y N 0.058 120.281 120.300 -0.128 0.000 2.524 252 Y HA 0.594 5.146 4.550 0.003 0.000 0.347 252 Y C 0.657 176.638 175.900 0.136 0.000 1.005 252 Y CA -0.373 57.725 58.100 -0.003 0.000 1.025 252 Y CB 2.758 41.136 38.460 -0.137 0.000 1.275 252 Y HN 0.888 nan 8.280 nan 0.000 0.460 253 G N 1.865 110.906 108.800 0.402 0.000 2.495 253 G HA2 0.662 4.623 3.960 0.003 0.000 0.318 253 G HA3 0.662 4.623 3.960 0.003 0.000 0.318 253 G C -1.248 173.831 174.900 0.297 0.000 1.257 253 G CA -1.054 44.234 45.100 0.313 0.000 0.962 253 G HN 0.675 nan 8.290 nan 0.000 0.483 254 R N 0.000 120.565 120.500 0.108 0.000 2.786 254 R HA 0.000 4.342 4.340 0.003 0.000 0.208 254 R CA 0.000 55.985 56.100 -0.192 0.000 0.921 254 R CB 0.000 30.002 30.300 -0.496 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535