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 2nxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGXXDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAXX 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.706 32.600 0.177 0.000 1.302 2 W N 2.741 124.245 121.300 0.339 0.000 2.781 2 W HA 0.723 5.383 4.660 -0.001 0.000 0.333 2 W C -0.642 176.193 176.519 0.526 0.000 1.047 2 W CA -0.917 56.649 57.345 0.369 0.000 1.236 2 W CB 1.153 30.736 29.460 0.206 0.000 1.394 2 W HN 0.429 nan 8.180 nan 0.000 0.466 3 V N 4.143 124.346 119.914 0.482 0.000 2.732 3 V HA 0.452 4.571 4.120 -0.001 0.000 0.297 3 V C -1.530 174.586 176.094 0.036 0.000 1.060 3 V CA -0.380 61.893 62.300 -0.045 0.000 1.038 3 V CB 1.032 32.567 31.823 -0.481 0.000 1.003 3 V HN 0.503 nan 8.190 nan 0.000 0.481 4 Y N 6.313 126.401 120.300 -0.353 0.000 2.326 4 Y HA 0.603 5.152 4.550 -0.001 0.000 0.329 4 Y C 0.192 175.796 175.900 -0.493 0.000 0.973 4 Y CA -0.869 56.890 58.100 -0.569 0.000 1.162 4 Y CB 1.263 39.312 38.460 -0.685 0.000 1.147 4 Y HN 0.684 nan 8.280 nan 0.000 0.456 5 R N 6.378 126.331 120.500 -0.912 0.000 2.265 5 R HA 0.562 4.901 4.340 -0.001 0.000 0.319 5 R C -1.385 174.562 176.300 -0.589 0.000 1.006 5 R CA -0.688 54.998 56.100 -0.689 0.000 0.880 5 R CB 1.190 31.091 30.300 -0.664 0.000 1.077 5 R HN 0.611 nan 8.270 nan 0.000 0.454 6 L N 2.361 123.405 121.223 -0.299 0.000 2.334 6 L HA 0.329 4.669 4.340 -0.001 0.000 0.276 6 L C 0.353 177.151 176.870 -0.120 0.000 1.014 6 L CA -0.772 53.941 54.840 -0.211 0.000 0.815 6 L CB 1.774 43.761 42.059 -0.121 0.000 1.268 6 L HN 0.402 nan 8.230 nan 0.000 0.428 7 K N 2.085 122.422 120.400 -0.104 0.000 2.408 7 K HA 0.440 4.760 4.320 -0.001 0.000 0.231 7 K C -0.038 176.536 176.600 -0.043 0.000 1.261 7 K CA 0.381 56.628 56.287 -0.066 0.000 1.193 7 K CB -0.521 31.947 32.500 -0.054 0.000 1.431 7 K HN 0.748 nan 8.250 nan 0.000 0.243 8 G N -0.370 108.407 108.800 -0.039 0.000 2.367 8 G HA2 0.102 4.062 3.960 -0.001 0.000 0.272 8 G HA3 0.102 4.062 3.960 -0.001 0.000 0.272 8 G C -0.992 173.893 174.900 -0.023 0.000 1.271 8 G CA -0.328 44.755 45.100 -0.028 0.000 0.893 8 G HN 0.311 nan 8.290 nan 0.000 0.485 9 T N -1.140 113.404 114.554 -0.017 0.000 2.927 9 T HA 0.611 4.961 4.350 -0.001 0.000 0.286 9 T C 1.295 175.995 174.700 0.001 0.000 1.040 9 T CA -0.710 61.383 62.100 -0.011 0.000 1.010 9 T CB 1.624 70.485 68.868 -0.012 0.000 1.177 9 T HN 0.505 nan 8.240 nan 0.000 0.546 10 L N 0.340 121.570 121.223 0.012 0.000 2.633 10 L HA 0.067 4.407 4.340 -0.001 0.000 0.235 10 L C 2.101 178.979 176.870 0.014 0.000 1.163 10 L CA 1.455 56.310 54.840 0.025 0.000 0.859 10 L CB -0.367 41.715 42.059 0.039 0.000 0.973 10 L HN 0.907 nan 8.230 nan 0.000 0.451 11 E N -0.984 119.219 120.200 0.005 0.000 2.603 11 E HA 0.079 4.429 4.350 -0.001 0.000 0.224 11 E C 1.567 178.167 176.600 -0.001 0.000 0.896 11 E CA 0.598 56.999 56.400 0.002 0.000 1.224 11 E CB 0.409 30.110 29.700 0.001 0.000 1.206 11 E HN 0.196 nan 8.360 nan 0.000 0.576 12 A N 0.699 123.517 122.820 -0.003 0.000 2.169 12 A HA 0.283 4.602 4.320 -0.001 0.000 0.210 12 A C 1.373 178.953 177.584 -0.008 0.000 1.168 12 A CA 0.069 52.103 52.037 -0.005 0.000 0.813 12 A CB 0.105 19.100 19.000 -0.007 0.000 0.861 12 A HN 0.239 nan 8.150 nan 0.000 0.481 13 L N -0.602 120.613 121.223 -0.012 0.000 3.110 13 L HA 0.223 4.563 4.340 -0.001 0.000 0.266 13 L C 1.028 177.886 176.870 -0.020 0.000 1.257 13 L CA 0.086 54.910 54.840 -0.026 0.000 1.038 13 L CB 0.387 42.418 42.059 -0.047 0.000 1.395 13 L HN 0.249 nan 8.230 nan 0.000 0.566 14 D N 1.716 122.113 120.400 -0.005 0.000 2.218 14 D HA -0.107 4.532 4.640 -0.001 0.000 0.204 14 D C -0.482 175.822 176.300 0.006 0.000 0.976 14 D CA 1.034 55.036 54.000 0.002 0.000 0.853 14 D CB 0.034 40.836 40.800 0.003 0.000 0.939 14 D HN 0.241 nan 8.370 nan 0.000 0.481 15 P HA 0.110 nan 4.420 nan 0.000 0.257 15 P C 1.407 178.725 177.300 0.031 0.000 1.241 15 P CA 0.343 63.456 63.100 0.021 0.000 0.816 15 P CB -0.197 31.519 31.700 0.026 0.000 1.150 16 I N -4.382 116.183 120.570 -0.008 0.000 3.728 16 I HA 0.084 4.254 4.170 -0.001 0.000 0.307 16 I C 1.761 177.830 176.117 -0.080 0.000 1.276 16 I CA 0.122 61.384 61.300 -0.062 0.000 1.285 16 I CB -0.589 37.248 38.000 -0.272 0.000 1.038 16 I HN -0.278 nan 8.210 nan 0.000 0.445 17 L N 1.228 122.448 121.223 -0.006 0.000 2.056 17 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 17 L C -0.038 176.940 176.870 0.180 0.000 1.078 17 L CA 1.314 56.199 54.840 0.076 0.000 0.749 17 L CB -2.033 40.073 42.059 0.077 0.000 0.901 17 L HN 0.239 nan 8.230 nan 0.000 0.433 18 P HA -0.143 nan 4.420 nan 0.000 0.216 18 P C 1.561 178.993 177.300 0.220 0.000 1.150 18 P CA 1.657 64.846 63.100 0.149 0.000 0.837 18 P CB -0.218 31.532 31.700 0.082 0.000 0.786 19 G N -0.781 108.143 108.800 0.207 0.000 2.535 19 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 19 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 19 G C 1.319 176.392 174.900 0.288 0.000 1.122 19 G CA 0.416 45.669 45.100 0.254 0.000 0.769 19 G HN 0.249 nan 8.290 nan 0.000 0.549 20 L N -1.290 120.096 121.223 0.273 0.000 2.209 20 L HA 0.260 4.600 4.340 -0.001 0.000 0.207 20 L C 1.853 178.792 176.870 0.116 0.000 1.094 20 L CA 0.295 55.271 54.840 0.228 0.000 0.790 20 L CB -0.073 42.066 42.059 0.133 0.000 0.932 20 L HN 0.093 nan 8.230 nan 0.000 0.447 21 F N -0.334 119.681 119.950 0.107 0.000 2.797 21 F HA -0.014 4.513 4.527 -0.001 0.000 0.302 21 F C 1.484 177.343 175.800 0.098 0.000 1.130 21 F CA 0.293 58.340 58.000 0.080 0.000 1.387 21 F CB -0.178 38.849 39.000 0.045 0.000 1.107 21 F HN 0.082 nan 8.300 nan 0.000 0.577 22 D N -0.920 119.630 120.400 0.250 0.000 2.366 22 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 22 D C 2.379 178.777 176.300 0.163 0.000 1.022 22 D CA 0.650 54.758 54.000 0.180 0.000 0.868 22 D CB -0.187 40.706 40.800 0.154 0.000 0.953 22 D HN 0.300 nan 8.370 nan 0.000 0.514 23 G N -0.121 108.806 108.800 0.210 0.000 2.777 23 G HA2 0.265 4.224 3.960 -0.001 0.000 0.211 23 G HA3 0.265 4.224 3.960 -0.001 0.000 0.211 23 G C 1.252 176.337 174.900 0.308 0.000 1.149 23 G CA 0.463 45.710 45.100 0.245 0.000 0.785 23 G HN 0.400 nan 8.290 nan 0.000 0.536 24 G N -1.211 107.726 108.800 0.227 0.000 2.179 24 G HA2 0.163 4.122 3.960 -0.001 0.000 0.220 24 G HA3 0.163 4.122 3.960 -0.001 0.000 0.220 24 G C 0.579 175.499 174.900 0.033 0.000 0.990 24 G CA 0.214 45.416 45.100 0.170 0.000 0.646 24 G HN 1.308 nan 8.290 nan 0.000 0.517 25 A N 0.120 122.774 122.820 -0.277 0.000 2.555 25 A HA 0.527 4.847 4.320 -0.001 0.000 0.233 25 A C 1.557 178.811 177.584 -0.550 0.000 1.060 25 A CA 1.116 52.618 52.037 -0.891 0.000 0.759 25 A CB 0.281 18.439 19.000 -1.404 0.000 0.995 25 A HN 0.367 nan 8.150 nan 0.000 0.506 26 R N 1.157 121.445 120.500 -0.354 0.000 2.225 26 R HA 0.243 4.583 4.340 -0.001 0.000 0.194 26 R C 0.770 177.056 176.300 -0.023 0.000 0.957 26 R CA 0.941 56.982 56.100 -0.099 0.000 1.042 26 R CB -0.293 30.001 30.300 -0.009 0.000 1.004 26 R HN 1.012 nan 8.270 nan 0.000 0.509 27 G N 0.413 109.161 108.800 -0.086 0.000 2.616 27 G HA2 0.504 4.463 3.960 -0.001 0.000 0.294 27 G HA3 0.504 4.463 3.960 -0.001 0.000 0.294 27 G C -1.561 173.449 174.900 0.182 0.000 1.489 27 G CA -0.777 44.386 45.100 0.105 0.000 0.836 27 G HN -0.045 nan 8.290 nan 0.000 0.527 28 L N 0.097 121.483 121.223 0.272 0.000 2.342 28 L HA 0.794 5.133 4.340 -0.001 0.000 0.271 28 L C -1.057 176.054 176.870 0.402 0.000 1.008 28 L CA -0.918 54.111 54.840 0.316 0.000 0.818 28 L CB 2.530 44.755 42.059 0.277 0.000 1.296 28 L HN 0.606 nan 8.230 nan 0.000 0.427 29 W N 2.612 124.035 121.300 0.205 0.000 3.042 29 W HA 0.390 5.049 4.660 -0.001 0.000 0.337 29 W C -0.826 175.714 176.519 0.034 0.000 1.086 29 W CA -1.111 56.304 57.345 0.116 0.000 1.236 29 W CB 1.550 31.119 29.460 0.181 0.000 1.381 29 W HN 0.502 nan 8.180 nan 0.000 0.472 30 E N 5.364 125.653 120.200 0.147 0.000 2.259 30 E HA 0.409 4.758 4.350 -0.001 0.000 0.281 30 E C -0.041 176.275 176.600 -0.472 0.000 1.027 30 E CA -0.315 56.012 56.400 -0.121 0.000 0.838 30 E CB 1.110 30.813 29.700 0.005 0.000 1.066 30 E HN 0.541 nan 8.360 nan 0.000 0.401 31 R N 2.620 122.803 120.500 -0.527 0.000 3.024 31 R HA 0.113 4.452 4.340 -0.001 0.000 0.224 31 R C 0.754 176.889 176.300 -0.276 0.000 1.490 31 R CA -0.417 55.328 56.100 -0.591 0.000 1.057 31 R CB 0.591 30.417 30.300 -0.790 0.000 1.723 31 R HN 0.627 nan 8.270 nan 0.000 0.520 32 E N -0.540 119.526 120.200 -0.224 0.000 2.444 32 E HA -0.126 4.224 4.350 -0.001 0.000 0.204 32 E C 0.115 176.663 176.600 -0.087 0.000 1.049 32 E CA 1.839 58.165 56.400 -0.122 0.000 0.872 32 E CB -0.294 29.348 29.700 -0.096 0.000 0.791 32 E HN 0.740 nan 8.360 nan 0.000 0.548 33 G N -0.674 108.070 108.800 -0.095 0.000 4.275 33 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.226 33 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.226 33 G C -0.871 174.000 174.900 -0.048 0.000 1.391 33 G CA -0.491 44.573 45.100 -0.060 0.000 1.225 33 G HN 0.053 nan 8.290 nan 0.000 0.627 34 E N 0.002 120.166 120.200 -0.061 0.000 2.343 34 E HA 0.500 4.849 4.350 -0.001 0.000 0.278 34 E C -1.042 175.566 176.600 0.013 0.000 0.910 34 E CA -0.682 55.721 56.400 0.005 0.000 0.757 34 E CB 3.071 32.843 29.700 0.119 0.000 1.218 34 E HN 0.075 nan 8.360 nan 0.000 0.435 35 V N 2.153 122.107 119.914 0.068 0.000 2.370 35 V HA 0.315 4.434 4.120 -0.001 0.000 0.283 35 V C -0.928 175.301 176.094 0.225 0.000 1.023 35 V CA -0.724 61.641 62.300 0.109 0.000 0.857 35 V CB 0.745 32.605 31.823 0.063 0.000 0.985 35 V HN 0.524 nan 8.190 nan 0.000 0.443 36 W N 3.545 124.780 121.300 -0.108 0.000 2.291 36 W HA 0.730 5.389 4.660 -0.001 0.000 0.312 36 W C 0.220 176.673 176.519 -0.110 0.000 1.061 36 W CA -1.022 56.217 57.345 -0.178 0.000 1.296 36 W CB 1.400 30.756 29.460 -0.175 0.000 1.223 36 W HN 0.622 nan 8.180 nan 0.000 0.421 37 A N 4.794 127.619 122.820 0.008 0.000 2.271 37 A HA 0.797 5.117 4.320 -0.001 0.000 0.317 37 A C -1.317 176.214 177.584 -0.090 0.000 1.245 37 A CA -0.477 51.569 52.037 0.014 0.000 0.857 37 A CB 0.143 19.205 19.000 0.104 0.000 1.175 37 A HN 0.380 nan 8.150 nan 0.000 0.512 38 F N 1.406 121.330 119.950 -0.044 0.000 2.422 38 F HA 0.739 5.266 4.527 -0.001 0.000 0.333 38 F C -0.308 175.366 175.800 -0.211 0.000 1.095 38 F CA -0.372 57.690 58.000 0.104 0.000 1.038 38 F CB 1.480 40.577 39.000 0.161 0.000 1.156 38 F HN 0.456 nan 8.300 nan 0.000 0.483 39 F N 2.028 122.234 119.950 0.426 0.000 2.599 39 F HA 0.426 4.953 4.527 -0.001 0.000 0.311 39 F C -1.761 174.205 175.800 0.278 0.000 1.076 39 F CA -1.815 56.359 58.000 0.291 0.000 0.937 39 F CB 1.715 40.891 39.000 0.293 0.000 1.282 39 F HN 0.194 nan 8.300 nan 0.000 0.460 40 P HA 0.185 nan 4.420 nan 0.000 0.230 40 P C -0.463 176.990 177.300 0.255 0.000 1.168 40 P CA 0.605 63.867 63.100 0.269 0.000 0.793 40 P CB 0.815 32.618 31.700 0.172 0.000 0.851 41 A N 0.637 123.585 122.820 0.213 0.000 2.488 41 A HA 0.656 4.976 4.320 -0.001 0.000 0.298 41 A C -3.019 174.445 177.584 -0.199 0.000 1.044 41 A CA -1.407 50.641 52.037 0.018 0.000 0.693 41 A CB 1.141 20.142 19.000 0.002 0.000 1.272 41 A HN -0.150 nan 8.150 nan 0.000 0.402 42 P HA 0.528 nan 4.420 nan 0.000 0.293 42 P C -0.210 176.713 177.300 -0.628 0.000 1.300 42 P CA -0.174 62.334 63.100 -0.986 0.000 0.792 42 P CB 1.291 32.031 31.700 -1.600 0.000 0.925 43 V N -0.645 118.980 119.914 -0.481 0.000 3.182 43 V HA 0.531 4.651 4.120 -0.001 0.000 0.311 43 V C 0.053 176.036 176.094 -0.185 0.000 1.221 43 V CA -0.835 61.301 62.300 -0.273 0.000 1.060 43 V CB 1.773 33.497 31.823 -0.165 0.000 1.164 43 V HN 0.409 nan 8.190 nan 0.000 0.466 44 D N 1.423 121.747 120.400 -0.128 0.000 2.558 44 D HA 0.294 4.933 4.640 -0.001 0.000 0.221 44 D C -0.254 175.986 176.300 -0.099 0.000 1.143 44 D CA -0.095 53.855 54.000 -0.083 0.000 1.010 44 D CB -0.046 40.706 40.800 -0.080 0.000 1.068 44 D HN 0.484 nan 8.370 nan 0.000 0.511 45 L N 3.999 125.154 121.223 -0.114 0.000 2.416 45 L HA 0.169 4.509 4.340 -0.001 0.000 0.272 45 L C -0.745 175.991 176.870 -0.223 0.000 1.161 45 L CA -1.195 53.538 54.840 -0.178 0.000 0.845 45 L CB 0.768 42.706 42.059 -0.201 0.000 1.119 45 L HN 0.205 nan 8.230 nan 0.000 0.464 46 P HA -0.110 nan 4.420 nan 0.000 0.236 46 P C 0.792 177.905 177.300 -0.312 0.000 1.177 46 P CA 0.993 63.849 63.100 -0.407 0.000 0.773 46 P CB 0.102 31.507 31.700 -0.491 0.000 0.878 47 Y N 0.660 120.994 120.300 0.057 0.000 2.578 47 Y HA 0.067 4.617 4.550 -0.001 0.000 0.297 47 Y C 0.788 176.718 175.900 0.050 0.000 1.176 47 Y CA -0.012 58.128 58.100 0.066 0.000 1.315 47 Y CB -1.010 37.511 38.460 0.102 0.000 1.031 47 Y HN -0.026 nan 8.280 nan 0.000 0.524 48 E N -0.258 120.031 120.200 0.148 0.000 2.440 48 E HA -0.213 4.136 4.350 -0.001 0.000 0.246 48 E C 1.220 177.813 176.600 -0.013 0.000 1.165 48 E CA 0.146 56.587 56.400 0.068 0.000 0.726 48 E CB -1.291 28.424 29.700 0.026 0.000 1.271 48 E HN 0.672 nan 8.360 nan 0.000 0.397 49 G N -0.297 108.447 108.800 -0.094 0.000 2.580 49 G HA2 0.427 4.387 3.960 -0.001 0.000 0.225 49 G HA3 0.427 4.387 3.960 -0.001 0.000 0.225 49 G C -0.204 174.407 174.900 -0.482 0.000 1.521 49 G CA 0.224 45.026 45.100 -0.495 0.000 1.068 49 G HN 0.329 nan 8.290 nan 0.000 0.564 50 V N -1.185 118.289 119.914 -0.734 0.000 2.888 50 V HA 0.618 4.737 4.120 -0.001 0.000 0.309 50 V C -1.703 174.127 176.094 -0.441 0.000 1.114 50 V CA -1.142 60.910 62.300 -0.413 0.000 0.940 50 V CB 1.827 33.511 31.823 -0.233 0.000 1.021 50 V HN 0.643 nan 8.190 nan 0.000 0.426 51 W N 3.600 124.885 121.300 -0.025 0.000 2.381 51 W HA 0.735 5.394 4.660 -0.001 0.000 0.329 51 W C 0.094 176.647 176.519 0.056 0.000 1.157 51 W CA -0.035 57.351 57.345 0.069 0.000 1.240 51 W CB 1.529 31.033 29.460 0.073 0.000 1.199 51 W HN 0.545 nan 8.180 nan 0.000 0.579 52 E N 0.514 120.958 120.200 0.407 0.000 2.433 52 E HA 0.261 4.610 4.350 -0.001 0.000 0.273 52 E C -0.754 176.056 176.600 0.349 0.000 0.950 52 E CA -0.991 55.569 56.400 0.267 0.000 0.796 52 E CB 1.626 31.340 29.700 0.024 0.000 1.330 52 E HN 0.257 nan 8.360 nan 0.000 0.455 53 E N -0.255 120.039 120.200 0.157 0.000 2.816 53 E HA 0.094 4.443 4.350 -0.001 0.000 0.260 53 E C 0.364 176.892 176.600 -0.120 0.000 1.414 53 E CA 0.093 56.440 56.400 -0.090 0.000 1.074 53 E CB 0.688 30.339 29.700 -0.083 0.000 1.123 53 E HN 0.227 nan 8.360 nan 0.000 0.664 54 V N -0.572 119.182 119.914 -0.267 0.000 2.446 54 V HA 0.273 4.392 4.120 -0.001 0.000 0.244 54 V C 0.802 176.901 176.094 0.008 0.000 1.039 54 V CA 2.049 64.267 62.300 -0.136 0.000 1.045 54 V CB -0.736 30.934 31.823 -0.256 0.000 0.681 54 V HN 0.885 nan 8.190 nan 0.000 0.459 59 W N 2.026 123.335 121.300 0.016 0.000 3.256 59 W HA 0.508 5.167 4.660 -0.001 0.000 0.269 59 W C 0.466 176.994 176.519 0.015 0.000 1.310 59 W CA -0.177 57.174 57.345 0.009 0.000 1.673 59 W CB -0.358 29.086 29.460 -0.026 0.000 1.115 59 W HN -0.022 nan 8.180 nan 0.000 0.686 60 L N 0.522 121.668 121.223 -0.130 0.000 2.221 60 L HA 0.118 4.458 4.340 -0.001 0.000 0.202 60 L C 2.405 179.333 176.870 0.096 0.000 1.074 60 L CA 1.220 56.036 54.840 -0.039 0.000 0.795 60 L CB -0.911 41.048 42.059 -0.166 0.000 0.960 60 L HN -0.122 nan 8.230 nan 0.000 0.458 61 E N 0.609 120.830 120.200 0.035 0.000 2.250 61 E HA 0.083 4.432 4.350 -0.001 0.000 0.192 61 E C 2.337 178.985 176.600 0.081 0.000 0.986 61 E CA 0.931 57.358 56.400 0.046 0.000 0.849 61 E CB -0.088 29.593 29.700 -0.031 0.000 0.797 61 E HN 0.379 nan 8.360 nan 0.000 0.482 62 A N 0.638 123.522 122.820 0.108 0.000 1.986 62 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 62 A C 1.952 179.630 177.584 0.157 0.000 1.171 62 A CA 1.418 53.527 52.037 0.119 0.000 0.640 62 A CB -0.778 18.307 19.000 0.141 0.000 0.811 62 A HN 0.409 nan 8.150 nan 0.000 0.451 63 W N 0.260 121.574 121.300 0.024 0.000 2.463 63 W HA -0.035 4.624 4.660 -0.001 0.000 0.316 63 W C 2.361 178.897 176.519 0.028 0.000 1.170 63 W CA 1.529 58.885 57.345 0.018 0.000 1.355 63 W CB -0.190 29.282 29.460 0.019 0.000 1.159 63 W HN 0.127 nan 8.180 nan 0.000 0.487 64 R N 0.166 120.802 120.500 0.227 0.000 2.139 64 R HA -0.141 4.199 4.340 -0.001 0.000 0.243 64 R C 1.837 178.142 176.300 0.008 0.000 1.145 64 R CA 1.159 57.319 56.100 0.099 0.000 0.976 64 R CB -0.347 30.085 30.300 0.219 0.000 0.866 64 R HN 0.137 nan 8.270 nan 0.000 0.449 65 R N -0.197 120.284 120.500 -0.031 0.000 2.237 65 R HA 0.051 4.391 4.340 -0.001 0.000 0.195 65 R C 1.250 177.547 176.300 -0.005 0.000 0.956 65 R CA 0.371 56.445 56.100 -0.044 0.000 1.029 65 R CB -0.199 30.050 30.300 -0.084 0.000 0.972 65 R HN 0.134 nan 8.270 nan 0.000 0.493 66 D N 0.451 120.826 120.400 -0.041 0.000 2.363 66 D HA -0.008 4.631 4.640 -0.001 0.000 0.226 66 D C 0.066 176.321 176.300 -0.074 0.000 1.020 66 D CA 0.062 54.038 54.000 -0.041 0.000 0.892 66 D CB 0.309 41.083 40.800 -0.044 0.000 0.900 66 D HN 0.054 nan 8.370 nan 0.000 0.531 67 L N 2.262 123.414 121.223 -0.119 0.000 2.638 67 L HA -0.025 4.315 4.340 -0.001 0.000 0.273 67 L C 0.626 177.564 176.870 0.113 0.000 1.147 67 L CA 0.532 55.256 54.840 -0.193 0.000 0.941 67 L CB 0.256 42.151 42.059 -0.273 0.000 1.251 67 L HN -0.266 nan 8.230 nan 0.000 0.479 68 K N 5.440 125.897 120.400 0.095 0.000 2.118 68 K HA 0.383 4.702 4.320 -0.001 0.000 0.267 68 K C -2.263 174.448 176.600 0.184 0.000 0.991 68 K CA -1.847 54.508 56.287 0.113 0.000 0.916 68 K CB 1.055 33.617 32.500 0.102 0.000 1.041 68 K HN 0.247 nan 8.250 nan 0.000 0.455 69 P HA -0.078 nan 4.420 nan 0.000 0.266 69 P C -1.133 176.007 177.300 -0.266 0.000 1.193 69 P CA 0.250 63.239 63.100 -0.186 0.000 0.770 69 P CB 0.483 32.003 31.700 -0.300 0.000 0.836 70 A N 4.084 126.625 122.820 -0.464 0.000 2.258 70 A HA 0.447 4.766 4.320 -0.001 0.000 0.316 70 A C -0.370 177.006 177.584 -0.346 0.000 1.279 70 A CA -0.646 51.080 52.037 -0.519 0.000 0.876 70 A CB -0.149 18.363 19.000 -0.814 0.000 1.170 70 A HN 0.502 nan 8.150 nan 0.000 0.520 71 L N 2.160 123.241 121.223 -0.235 0.000 2.331 71 L HA 0.499 4.839 4.340 -0.001 0.000 0.278 71 L C 0.653 177.461 176.870 -0.104 0.000 1.106 71 L CA 0.076 54.813 54.840 -0.170 0.000 0.824 71 L CB 1.526 43.541 42.059 -0.072 0.000 1.142 71 L HN 0.804 nan 8.230 nan 0.000 0.443 72 A N 5.324 128.109 122.820 -0.058 0.000 3.300 72 A HA 0.501 4.820 4.320 -0.001 0.000 0.300 72 A C -2.517 175.099 177.584 0.052 0.000 1.099 72 A CA -1.222 50.824 52.037 0.014 0.000 0.846 72 A CB 0.115 19.139 19.000 0.040 0.000 1.255 72 A HN 0.375 nan 8.150 nan 0.000 0.519 73 P HA -0.018 nan 4.420 nan 0.000 0.261 73 P C -1.907 175.322 177.300 -0.119 0.000 1.158 73 P CA -0.130 62.931 63.100 -0.064 0.000 0.758 73 P CB 0.520 32.195 31.700 -0.042 0.000 0.763 74 P HA 0.105 nan 4.420 nan 0.000 0.257 74 P C -0.449 176.577 177.300 -0.455 0.000 1.281 74 P CA 0.342 63.200 63.100 -0.403 0.000 0.826 74 P CB 0.196 31.589 31.700 -0.512 0.000 1.237 75 F N -0.487 119.409 119.950 -0.091 0.000 2.497 75 F HA 0.508 5.035 4.527 -0.001 0.000 0.331 75 F C 0.507 176.163 175.800 -0.240 0.000 1.060 75 F CA -1.324 56.590 58.000 -0.144 0.000 0.989 75 F CB 1.505 40.426 39.000 -0.130 0.000 1.245 75 F HN -0.368 nan 8.300 nan 0.000 0.486 76 V N 2.664 122.495 119.914 -0.139 0.000 2.638 76 V HA 0.630 4.749 4.120 -0.001 0.000 0.306 76 V C -1.328 174.572 176.094 -0.324 0.000 1.052 76 V CA -0.702 61.335 62.300 -0.438 0.000 0.885 76 V CB 1.995 33.142 31.823 -1.127 0.000 0.999 76 V HN 0.529 nan 8.190 nan 0.000 0.424 77 V N 7.971 127.701 119.914 -0.306 0.000 2.394 77 V HA 0.556 4.676 4.120 -0.001 0.000 0.282 77 V C -0.140 175.832 176.094 -0.203 0.000 1.031 77 V CA -0.380 61.781 62.300 -0.231 0.000 0.881 77 V CB 1.103 32.804 31.823 -0.205 0.000 0.982 77 V HN 0.726 nan 8.190 nan 0.000 0.451 78 L N 3.625 124.759 121.223 -0.148 0.000 2.354 78 L HA 0.898 5.238 4.340 -0.001 0.000 0.264 78 L C 0.316 177.035 176.870 -0.252 0.000 1.008 78 L CA -0.773 54.037 54.840 -0.049 0.000 0.819 78 L CB 1.931 43.970 42.059 -0.032 0.000 1.339 78 L HN 0.675 nan 8.230 nan 0.000 0.420 79 A N 1.714 124.162 122.820 -0.619 0.000 2.304 79 A HA 0.580 4.899 4.320 -0.001 0.000 0.271 79 A C -1.879 175.160 177.584 -0.908 0.000 1.091 79 A CA -1.350 50.007 52.037 -1.134 0.000 0.812 79 A CB 0.122 17.755 19.000 -2.279 0.000 1.056 79 A HN 0.631 nan 8.150 nan 0.000 0.489 80 P HA -0.152 nan 4.420 nan 0.000 0.220 80 P C 0.713 177.943 177.300 -0.117 0.000 1.144 80 P CA 1.874 64.823 63.100 -0.252 0.000 0.800 80 P CB -0.036 31.635 31.700 -0.049 0.000 0.772 81 W N -2.451 118.778 121.300 -0.119 0.000 3.278 81 W HA 0.249 4.908 4.660 -0.001 0.000 0.308 81 W C 0.566 177.103 176.519 0.030 0.000 1.253 81 W CA -0.362 56.947 57.345 -0.060 0.000 1.759 81 W CB -1.614 27.800 29.460 -0.076 0.000 1.093 81 W HN -0.031 nan 8.180 nan 0.000 0.648 82 H N 0.341 119.333 119.070 -0.130 0.000 2.544 82 H HA 0.486 5.041 4.556 -0.001 0.000 0.365 82 H C 0.136 175.497 175.328 0.056 0.000 1.268 82 H CA 0.178 56.223 56.048 -0.005 0.000 1.400 82 H CB 1.619 31.328 29.762 -0.088 0.000 1.538 82 H HN -0.174 nan 8.280 nan 0.000 0.597 83 T N -0.022 114.687 114.554 0.259 0.000 2.838 83 T HA 0.258 4.608 4.350 -0.001 0.000 0.292 83 T C -1.924 172.968 174.700 0.320 0.000 1.113 83 T CA -0.786 61.443 62.100 0.215 0.000 1.008 83 T CB 1.238 70.191 68.868 0.142 0.000 1.259 83 T HN 0.539 nan 8.240 nan 0.000 0.520 84 W N 1.493 122.797 121.300 0.007 0.000 3.129 84 W HA 0.350 5.009 4.660 -0.000 0.000 0.333 84 W C -0.343 176.172 176.519 -0.007 0.000 1.141 84 W CA -0.626 56.713 57.345 -0.010 0.000 1.224 84 W CB 2.244 31.697 29.460 -0.011 0.000 1.393 84 W HN 0.806 nan 8.180 nan 0.000 0.499 85 E N 2.666 122.523 120.200 -0.572 0.000 2.086 85 E HA 0.107 4.457 4.350 -0.001 0.000 0.190 85 E C 1.605 177.994 176.600 -0.353 0.000 0.975 85 E CA 0.812 56.957 56.400 -0.425 0.000 0.813 85 E CB -0.382 29.029 29.700 -0.481 0.000 0.768 85 E HN 0.439 nan 8.360 nan 0.000 0.457 86 G N 0.051 108.475 108.800 -0.627 0.000 2.527 86 G HA2 0.220 4.179 3.960 -0.001 0.000 0.279 86 G HA3 0.220 4.179 3.960 -0.001 0.000 0.279 86 G C 0.627 175.617 174.900 0.151 0.000 1.374 86 G CA 0.136 45.175 45.100 -0.101 0.000 1.053 86 G HN 0.289 nan 8.290 nan 0.000 0.539 87 A N -1.239 121.677 122.820 0.160 0.000 2.308 87 A HA 0.375 4.694 4.320 -0.001 0.000 0.217 87 A C 0.911 178.566 177.584 0.117 0.000 1.216 87 A CA 0.185 52.287 52.037 0.109 0.000 0.864 87 A CB -0.087 18.942 19.000 0.048 0.000 0.902 87 A HN 0.553 nan 8.150 nan 0.000 0.499 88 E N -0.187 120.133 120.200 0.200 0.000 2.436 88 E HA 0.194 4.543 4.350 -0.001 0.000 0.262 88 E C -0.410 176.207 176.600 0.027 0.000 1.063 88 E CA 0.384 56.825 56.400 0.068 0.000 0.944 88 E CB 0.378 30.082 29.700 0.008 0.000 0.950 88 E HN 0.420 nan 8.360 nan 0.000 0.444 89 I N 5.188 125.734 120.570 -0.040 0.000 2.379 89 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 89 I C -1.911 174.259 176.117 0.088 0.000 1.063 89 I CA -1.866 59.455 61.300 0.035 0.000 1.351 89 I CB 0.574 38.598 38.000 0.040 0.000 1.410 89 I HN 0.235 nan 8.210 nan 0.000 0.505 90 P HA 0.179 nan 4.420 nan 0.000 0.281 90 P C -1.017 176.282 177.300 -0.001 0.000 1.252 90 P CA -0.420 62.666 63.100 -0.024 0.000 0.778 90 P CB 1.415 33.120 31.700 0.008 0.000 0.895 91 L N 5.073 126.259 121.223 -0.062 0.000 2.318 91 L HA 0.276 4.616 4.340 -0.001 0.000 0.277 91 L C -0.195 176.609 176.870 -0.110 0.000 1.008 91 L CA -0.651 54.133 54.840 -0.093 0.000 0.846 91 L CB 1.482 43.434 42.059 -0.179 0.000 1.220 91 L HN 0.127 nan 8.230 nan 0.000 0.423 92 V N 5.384 125.246 119.914 -0.087 0.000 2.406 92 V HA 0.506 4.626 4.120 -0.001 0.000 0.272 92 V C 0.072 176.100 176.094 -0.110 0.000 1.043 92 V CA -0.403 61.833 62.300 -0.107 0.000 0.915 92 V CB 1.542 33.317 31.823 -0.080 0.000 0.988 92 V HN 0.372 nan 8.190 nan 0.000 0.466 93 I N 3.536 124.019 120.570 -0.144 0.000 2.529 93 I HA 0.317 4.486 4.170 -0.001 0.000 0.284 93 I C 0.147 176.183 176.117 -0.134 0.000 1.088 93 I CA -0.693 60.538 61.300 -0.115 0.000 1.062 93 I CB 1.851 39.795 38.000 -0.094 0.000 1.218 93 I HN 0.576 nan 8.210 nan 0.000 0.442 94 E N 7.147 127.292 120.200 -0.092 0.000 2.491 94 E HA 0.116 4.466 4.350 -0.001 0.000 0.250 94 E C -2.170 174.435 176.600 0.008 0.000 1.061 94 E CA -1.155 55.216 56.400 -0.048 0.000 0.942 94 E CB 0.563 30.257 29.700 -0.010 0.000 0.957 94 E HN 0.242 nan 8.360 nan 0.000 0.480 95 P HA 0.252 nan 4.420 nan 0.000 0.275 95 P C 0.376 177.806 177.300 0.217 0.000 1.227 95 P CA -0.122 63.108 63.100 0.216 0.000 0.781 95 P CB 1.406 33.313 31.700 0.345 0.000 0.906 96 G N 1.404 110.286 108.800 0.136 0.000 2.123 96 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.100 96 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.100 96 G C -0.558 174.298 174.900 -0.073 0.000 1.023 96 G CA -0.509 44.600 45.100 0.015 0.000 1.101 96 G HN 0.415 nan 8.290 nan 0.000 0.331 97 M N 2.694 122.257 119.600 -0.060 0.000 3.213 97 M HA 0.526 5.006 4.480 -0.001 0.000 0.275 97 M C 0.694 176.942 176.300 -0.087 0.000 1.424 97 M CA 0.815 56.065 55.300 -0.083 0.000 1.561 97 M CB -0.072 32.483 32.600 -0.075 0.000 1.109 97 M HN 1.503 nan 8.290 nan 0.000 0.552 102 G N -0.486 108.362 108.800 0.081 0.000 4.248 102 G HA2 0.106 4.066 3.960 -0.001 0.000 0.218 102 G HA3 0.106 4.066 3.960 -0.001 0.000 0.218 102 G C 0.432 175.293 174.900 -0.065 0.000 0.790 102 G CA 0.530 45.612 45.100 -0.030 0.000 0.844 102 G HN 0.592 nan 8.290 nan 0.000 0.588 103 H N -0.047 119.057 119.070 0.056 0.000 2.551 103 H HA 0.317 4.872 4.556 -0.001 0.000 0.271 103 H C 0.635 176.010 175.328 0.078 0.000 0.984 103 H CA 0.074 56.159 56.048 0.062 0.000 1.164 103 H CB 0.249 30.073 29.762 0.104 0.000 1.437 103 H HN 0.366 nan 8.280 nan 0.000 0.550 104 H N 0.305 119.405 119.070 0.050 0.000 2.472 104 H HA 0.052 4.608 4.556 -0.001 0.000 0.335 104 H C 0.599 175.861 175.328 -0.110 0.000 1.136 104 H CA -0.241 55.780 56.048 -0.045 0.000 1.264 104 H CB 1.383 31.066 29.762 -0.132 0.000 1.486 104 H HN 0.220 nan 8.280 nan 0.000 0.517 105 E N 1.120 120.946 120.200 -0.623 0.000 2.070 105 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 105 E C 2.073 178.571 176.600 -0.170 0.000 1.004 105 E CA 2.782 58.979 56.400 -0.338 0.000 0.805 105 E CB -0.091 29.419 29.700 -0.318 0.000 0.744 105 E HN 0.820 nan 8.360 nan 0.000 0.451 106 T N -2.147 112.317 114.554 -0.149 0.000 2.746 106 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 106 T C 2.018 176.700 174.700 -0.031 0.000 1.039 106 T CA 1.739 63.803 62.100 -0.061 0.000 1.142 106 T CB -0.802 67.979 68.868 -0.145 0.000 0.866 106 T HN 0.047 nan 8.240 nan 0.000 0.444 107 T N 1.587 116.126 114.554 -0.025 0.000 2.777 107 T HA 0.003 4.353 4.350 -0.001 0.000 0.266 107 T C 2.205 176.878 174.700 -0.046 0.000 1.040 107 T CA 1.043 63.116 62.100 -0.045 0.000 1.141 107 T CB -0.217 68.627 68.868 -0.041 0.000 0.868 107 T HN 0.424 nan 8.240 nan 0.000 0.444 108 R N 0.476 120.951 120.500 -0.042 0.000 2.075 108 R HA 0.081 4.421 4.340 -0.001 0.000 0.232 108 R C 2.499 178.800 176.300 0.002 0.000 1.126 108 R CA 0.944 57.027 56.100 -0.029 0.000 0.963 108 R CB -0.595 29.680 30.300 -0.043 0.000 0.858 108 R HN 0.350 nan 8.270 nan 0.000 0.435 109 L N 0.202 121.426 121.223 0.003 0.000 2.012 109 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 109 L C 2.691 179.578 176.870 0.028 0.000 1.073 109 L CA 1.438 56.292 54.840 0.024 0.000 0.748 109 L CB -0.561 41.521 42.059 0.038 0.000 0.891 109 L HN 0.251 nan 8.230 nan 0.000 0.431 110 A N -0.177 122.649 122.820 0.010 0.000 1.898 110 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 110 A C 2.249 179.845 177.584 0.021 0.000 1.181 110 A CA 1.241 53.279 52.037 0.002 0.000 0.620 110 A CB -0.633 18.352 19.000 -0.025 0.000 0.819 110 A HN 0.338 nan 8.150 nan 0.000 0.442 111 L N -0.676 120.555 121.223 0.013 0.000 2.017 111 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 111 L C 2.605 179.613 176.870 0.231 0.000 1.073 111 L CA 1.871 56.753 54.840 0.071 0.000 0.745 111 L CB -0.448 41.615 42.059 0.008 0.000 0.894 111 L HN 0.361 nan 8.230 nan 0.000 0.432 112 K N -0.114 120.375 120.400 0.148 0.000 2.097 112 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 112 K C 2.195 178.860 176.600 0.108 0.000 1.049 112 K CA 1.298 57.653 56.287 0.112 0.000 0.933 112 K CB -0.243 32.293 32.500 0.061 0.000 0.717 112 K HN 0.286 nan 8.250 nan 0.000 0.442 113 A N 1.392 124.282 122.820 0.117 0.000 1.930 113 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 113 A C 2.099 179.822 177.584 0.231 0.000 1.175 113 A CA 1.050 53.196 52.037 0.182 0.000 0.627 113 A CB -0.577 18.494 19.000 0.119 0.000 0.815 113 A HN 0.140 nan 8.150 nan 0.000 0.443 114 L N -0.611 120.709 121.223 0.160 0.000 2.013 114 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 114 L C 3.116 180.079 176.870 0.155 0.000 1.073 114 L CA 1.349 56.284 54.840 0.159 0.000 0.753 114 L CB -0.594 41.555 42.059 0.150 0.000 0.890 114 L HN 0.445 nan 8.230 nan 0.000 0.432 115 A N -0.187 122.720 122.820 0.144 0.000 1.940 115 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 115 A C 2.382 179.955 177.584 -0.017 0.000 1.176 115 A CA 1.607 53.666 52.037 0.038 0.000 0.631 115 A CB -0.476 18.500 19.000 -0.039 0.000 0.814 115 A HN 0.358 nan 8.150 nan 0.000 0.446 116 R N -1.820 118.659 120.500 -0.036 0.000 2.115 116 R HA -0.021 4.318 4.340 -0.001 0.000 0.226 116 R C 1.631 177.751 176.300 -0.299 0.000 1.100 116 R CA 1.324 57.309 56.100 -0.193 0.000 0.980 116 R CB -0.206 29.914 30.300 -0.300 0.000 0.875 116 R HN 0.674 nan 8.270 nan 0.000 0.445 117 H N -1.065 118.011 119.070 0.011 0.000 2.729 117 H HA 0.116 4.671 4.556 -0.001 0.000 0.263 117 H C 0.059 175.399 175.328 0.020 0.000 0.961 117 H CA -0.202 55.853 56.048 0.013 0.000 1.217 117 H CB 0.490 30.259 29.762 0.011 0.000 1.447 117 H HN -0.019 nan 8.280 nan 0.000 0.496 118 L N 2.343 123.638 121.223 0.120 0.000 2.305 118 L HA 0.280 4.619 4.340 -0.001 0.000 0.281 118 L C -0.079 176.825 176.870 0.056 0.000 1.085 118 L CA -0.296 54.598 54.840 0.091 0.000 0.813 118 L CB 0.715 42.827 42.059 0.088 0.000 1.157 118 L HN -0.138 nan 8.230 nan 0.000 0.436 119 R N 5.337 125.869 120.500 0.053 0.000 2.474 119 R HA 0.508 4.847 4.340 -0.001 0.000 0.295 119 R C -2.328 173.993 176.300 0.034 0.000 0.980 119 R CA -1.744 54.377 56.100 0.036 0.000 0.934 119 R CB 0.712 31.033 30.300 0.035 0.000 1.101 119 R HN 0.465 nan 8.270 nan 0.000 0.469 120 P HA 0.030 nan 4.420 nan 0.000 0.262 120 P C 0.416 177.731 177.300 0.025 0.000 1.182 120 P CA 0.870 63.985 63.100 0.024 0.000 0.761 120 P CB 0.693 32.403 31.700 0.015 0.000 0.795 121 G N 1.725 110.541 108.800 0.027 0.000 2.195 121 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.246 121 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.246 121 G C 0.009 174.931 174.900 0.037 0.000 0.984 121 G CA -0.312 44.804 45.100 0.027 0.000 0.633 121 G HN 0.505 nan 8.290 nan 0.000 0.525 122 D N 1.319 121.747 120.400 0.047 0.000 2.382 122 D HA 0.398 5.038 4.640 -0.001 0.000 0.245 122 D C 0.779 177.130 176.300 0.085 0.000 1.120 122 D CA 0.190 54.228 54.000 0.064 0.000 0.890 122 D CB 0.651 41.494 40.800 0.071 0.000 1.201 122 D HN 0.323 nan 8.370 nan 0.000 0.433 123 K N 1.003 121.473 120.400 0.117 0.000 2.339 123 K HA 0.298 4.618 4.320 -0.001 0.000 0.286 123 K C -0.627 176.161 176.600 0.313 0.000 1.050 123 K CA -0.371 56.047 56.287 0.218 0.000 0.956 123 K CB 0.905 33.511 32.500 0.177 0.000 0.990 123 K HN 0.117 nan 8.250 nan 0.000 0.475 124 V N 4.461 124.510 119.914 0.225 0.000 2.495 124 V HA 0.305 4.424 4.120 -0.001 0.000 0.298 124 V C -0.830 175.108 176.094 -0.260 0.000 1.031 124 V CA -1.071 61.244 62.300 0.025 0.000 0.871 124 V CB 1.523 33.336 31.823 -0.017 0.000 0.988 124 V HN 0.513 nan 8.190 nan 0.000 0.432 125 L N 3.826 124.737 121.223 -0.521 0.000 2.298 125 L HA 0.652 4.992 4.340 -0.001 0.000 0.284 125 L C -0.645 176.016 176.870 -0.348 0.000 1.013 125 L CA 0.014 54.427 54.840 -0.711 0.000 0.824 125 L CB 1.302 42.690 42.059 -1.118 0.000 1.221 125 L HN 0.749 nan 8.230 nan 0.000 0.418 126 D N 4.574 124.827 120.400 -0.246 0.000 2.427 126 D HA 0.301 4.940 4.640 -0.001 0.000 0.226 126 D C -1.106 175.130 176.300 -0.106 0.000 1.076 126 D CA -0.229 53.685 54.000 -0.143 0.000 0.849 126 D CB 0.748 41.495 40.800 -0.089 0.000 1.052 126 D HN 0.378 nan 8.370 nan 0.000 0.515 127 L N 3.504 124.668 121.223 -0.097 0.000 2.292 127 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 127 L C 1.159 177.998 176.870 -0.052 0.000 1.065 127 L CA 0.358 55.163 54.840 -0.059 0.000 0.806 127 L CB 1.164 43.204 42.059 -0.032 0.000 1.175 127 L HN 0.705 nan 8.230 nan 0.000 0.431 128 G N 2.476 111.246 108.800 -0.050 0.000 2.324 128 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.292 128 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.292 128 G C 0.869 175.729 174.900 -0.067 0.000 1.079 128 G CA 0.614 45.670 45.100 -0.073 0.000 1.026 128 G HN 0.764 nan 8.290 nan 0.000 0.506 129 T N -0.652 113.880 114.554 -0.036 0.000 2.803 129 T HA 0.193 4.542 4.350 -0.001 0.000 0.269 129 T C 2.728 177.388 174.700 -0.067 0.000 1.052 129 T CA 2.789 64.881 62.100 -0.014 0.000 1.136 129 T CB -0.622 68.307 68.868 0.102 0.000 0.864 129 T HN 2.342 nan 8.240 nan 0.000 0.467 130 G N 0.546 109.286 108.800 -0.098 0.000 2.672 130 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.332 130 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.332 130 G C 1.440 176.246 174.900 -0.157 0.000 1.213 130 G CA 2.009 47.036 45.100 -0.121 0.000 0.980 130 G HN 1.121 nan 8.290 nan 0.000 0.548 131 S N 0.689 116.309 115.700 -0.133 0.000 2.447 131 S HA 0.302 4.772 4.470 -0.001 0.000 0.233 131 S C 2.531 177.025 174.600 -0.176 0.000 1.006 131 S CA 1.774 59.889 58.200 -0.143 0.000 0.957 131 S CB -0.156 62.989 63.200 -0.091 0.000 0.773 131 S HN 2.846 nan 8.310 nan 0.000 0.507 132 G N 0.011 108.741 108.800 -0.117 0.000 2.175 132 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.244 132 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.244 132 G C 0.743 175.685 174.900 0.070 0.000 0.982 132 G CA 0.414 45.544 45.100 0.050 0.000 0.641 132 G HN 0.851 nan 8.290 nan 0.000 0.527 133 V N 0.850 120.743 119.914 -0.036 0.000 2.277 133 V HA -0.243 3.877 4.120 -0.001 0.000 0.253 133 V C 2.692 178.708 176.094 -0.130 0.000 1.067 133 V CA 3.023 65.267 62.300 -0.094 0.000 1.047 133 V CB -0.254 31.498 31.823 -0.118 0.000 0.649 133 V HN 0.553 nan 8.190 nan 0.000 0.447 134 L N -0.504 120.660 121.223 -0.099 0.000 2.179 134 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 134 L C 2.743 179.560 176.870 -0.089 0.000 1.096 134 L CA 1.219 55.987 54.840 -0.119 0.000 0.779 134 L CB -0.888 41.116 42.059 -0.091 0.000 0.922 134 L HN 0.416 nan 8.230 nan 0.000 0.443 135 A N 0.626 123.425 122.820 -0.035 0.000 1.933 135 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 135 A C 2.205 179.748 177.584 -0.067 0.000 1.175 135 A CA 1.438 53.440 52.037 -0.058 0.000 0.628 135 A CB -0.500 18.479 19.000 -0.036 0.000 0.814 135 A HN 0.324 nan 8.150 nan 0.000 0.444 136 I N -0.516 120.039 120.570 -0.025 0.000 2.193 136 I HA -0.200 3.969 4.170 -0.001 0.000 0.240 136 I C 3.011 179.078 176.117 -0.083 0.000 1.084 136 I CA 0.850 62.130 61.300 -0.033 0.000 1.365 136 I CB -0.473 37.525 38.000 -0.004 0.000 1.064 136 I HN 0.336 nan 8.210 nan 0.000 0.410 137 A N 1.139 123.841 122.820 -0.196 0.000 1.896 137 A HA -0.341 3.978 4.320 -0.001 0.000 0.220 137 A C 2.543 180.102 177.584 -0.042 0.000 1.206 137 A CA 2.616 54.458 52.037 -0.326 0.000 0.647 137 A CB -1.176 17.413 19.000 -0.685 0.000 0.828 137 A HN 0.474 nan 8.150 nan 0.000 0.455 138 A N -0.858 121.939 122.820 -0.038 0.000 1.917 138 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 138 A C 1.963 179.565 177.584 0.030 0.000 1.182 138 A CA 1.864 53.913 52.037 0.020 0.000 0.633 138 A CB -0.513 18.476 19.000 -0.017 0.000 0.819 138 A HN 0.563 nan 8.150 nan 0.000 0.448 139 E N 0.026 120.225 120.200 -0.001 0.000 2.077 139 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 139 E C 1.845 178.467 176.600 0.037 0.000 0.989 139 E CA 0.956 57.358 56.400 0.003 0.000 0.800 139 E CB -0.279 29.405 29.700 -0.027 0.000 0.746 139 E HN 0.469 nan 8.360 nan 0.000 0.452 140 K N 0.536 120.976 120.400 0.067 0.000 2.209 140 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 140 K C 2.010 178.682 176.600 0.119 0.000 1.048 140 K CA 0.545 56.900 56.287 0.113 0.000 0.940 140 K CB -0.145 32.477 32.500 0.202 0.000 0.729 140 K HN 0.211 nan 8.250 nan 0.000 0.451 141 L N -0.074 121.228 121.223 0.130 0.000 2.612 141 L HA 0.092 4.431 4.340 -0.001 0.000 0.230 141 L C 0.953 177.855 176.870 0.053 0.000 1.140 141 L CA 0.261 55.158 54.840 0.094 0.000 0.896 141 L CB -0.121 42.017 42.059 0.132 0.000 1.065 141 L HN 0.318 nan 8.230 nan 0.000 0.447 142 G N -0.038 108.788 108.800 0.045 0.000 2.136 142 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 142 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 142 G C 0.520 175.438 174.900 0.030 0.000 0.989 142 G CA -0.078 45.040 45.100 0.030 0.000 0.682 142 G HN 0.512 nan 8.290 nan 0.000 0.522 143 G N -0.584 108.236 108.800 0.034 0.000 2.537 143 G HA2 0.567 4.526 3.960 -0.001 0.000 0.273 143 G HA3 0.567 4.526 3.960 -0.001 0.000 0.273 143 G C -0.142 174.769 174.900 0.019 0.000 1.189 143 G CA -0.606 44.513 45.100 0.032 0.000 0.881 143 G HN 0.373 nan 8.290 nan 0.000 0.535 144 K N 0.587 121.006 120.400 0.031 0.000 2.389 144 K HA 0.553 4.872 4.320 -0.001 0.000 0.261 144 K C -0.321 176.297 176.600 0.029 0.000 1.014 144 K CA -0.264 56.037 56.287 0.023 0.000 0.920 144 K CB 1.839 34.364 32.500 0.042 0.000 1.149 144 K HN 0.515 nan 8.250 nan 0.000 0.444 145 A N 3.196 125.989 122.820 -0.045 0.000 2.318 145 A HA 0.562 4.881 4.320 -0.001 0.000 0.324 145 A C -1.359 176.116 177.584 -0.181 0.000 1.170 145 A CA -0.723 51.254 52.037 -0.101 0.000 0.810 145 A CB 0.737 19.651 19.000 -0.143 0.000 1.198 145 A HN 0.582 nan 8.150 nan 0.000 0.484 146 L N 2.682 123.804 121.223 -0.168 0.000 2.305 146 L HA 0.751 5.090 4.340 -0.001 0.000 0.284 146 L C 0.306 177.032 176.870 -0.240 0.000 1.013 146 L CA -0.136 54.562 54.840 -0.236 0.000 0.819 146 L CB 1.336 43.322 42.059 -0.121 0.000 1.227 146 L HN 0.713 nan 8.230 nan 0.000 0.417 147 G N 4.877 113.540 108.800 -0.227 0.000 2.372 147 G HA2 0.599 4.559 3.960 -0.001 0.000 0.323 147 G HA3 0.599 4.559 3.960 -0.001 0.000 0.323 147 G C -1.088 173.873 174.900 0.100 0.000 1.152 147 G CA -0.337 44.774 45.100 0.019 0.000 0.906 147 G HN 0.826 nan 8.290 nan 0.000 0.460 148 V N -0.247 119.687 119.914 0.033 0.000 2.769 148 V HA 0.814 4.934 4.120 -0.001 0.000 0.312 148 V C -1.142 174.960 176.094 0.013 0.000 1.061 148 V CA -1.170 61.146 62.300 0.027 0.000 0.931 148 V CB 2.282 34.107 31.823 0.004 0.000 1.010 148 V HN 0.596 nan 8.190 nan 0.000 0.433 149 D N 2.275 122.678 120.400 0.004 0.000 2.934 149 D HA 0.356 4.995 4.640 -0.001 0.000 0.230 149 D C 0.848 177.137 176.300 -0.018 0.000 1.204 149 D CA -0.485 53.501 54.000 -0.023 0.000 0.873 149 D CB 2.495 43.267 40.800 -0.047 0.000 1.645 149 D HN 0.755 nan 8.370 nan 0.000 0.502 150 I N -0.139 120.417 120.570 -0.023 0.000 2.830 150 I HA 0.046 4.216 4.170 -0.001 0.000 0.263 150 I C 0.186 176.293 176.117 -0.016 0.000 1.230 150 I CA 0.816 62.108 61.300 -0.013 0.000 1.480 150 I CB 0.079 38.071 38.000 -0.013 0.000 1.095 150 I HN 0.076 nan 8.210 nan 0.000 0.455 151 D N 3.771 124.154 120.400 -0.028 0.000 2.456 151 D HA 0.236 4.875 4.640 -0.001 0.000 0.219 151 D C -1.511 174.767 176.300 -0.036 0.000 1.126 151 D CA -2.786 51.196 54.000 -0.030 0.000 0.890 151 D CB 1.131 41.907 40.800 -0.040 0.000 1.025 151 D HN 0.129 nan 8.370 nan 0.000 0.511 152 P HA -0.130 nan 4.420 nan 0.000 0.228 152 P C 1.430 178.707 177.300 -0.038 0.000 1.151 152 P CA 0.449 63.533 63.100 -0.026 0.000 0.770 152 P CB 0.201 31.894 31.700 -0.011 0.000 0.786 153 M N -0.030 119.546 119.600 -0.039 0.000 2.229 153 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 153 M C 2.203 178.462 176.300 -0.067 0.000 1.063 153 M CA 1.307 56.581 55.300 -0.044 0.000 1.114 153 M CB -1.568 31.011 32.600 -0.035 0.000 1.387 153 M HN -0.042 nan 8.290 nan 0.000 0.420 154 V N -2.088 117.775 119.914 -0.085 0.000 2.809 154 V HA -0.138 3.981 4.120 -0.001 0.000 0.256 154 V C 2.136 178.123 176.094 -0.178 0.000 1.080 154 V CA 0.947 63.173 62.300 -0.123 0.000 1.102 154 V CB -1.100 30.643 31.823 -0.132 0.000 0.705 154 V HN 0.359 nan 8.190 nan 0.000 0.475 155 L N 0.257 121.386 121.223 -0.157 0.000 2.012 155 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 155 L C 0.385 177.128 176.870 -0.212 0.000 1.073 155 L CA 2.113 56.832 54.840 -0.201 0.000 0.748 155 L CB -2.116 39.886 42.059 -0.095 0.000 0.891 155 L HN 0.369 nan 8.230 nan 0.000 0.431 156 P HA -0.190 nan 4.420 nan 0.000 0.217 156 P C 1.457 178.684 177.300 -0.122 0.000 1.150 156 P CA 1.127 64.168 63.100 -0.098 0.000 0.832 156 P CB 0.068 31.733 31.700 -0.058 0.000 0.787 157 Q N 0.071 119.787 119.800 -0.140 0.000 2.119 157 Q HA -0.050 4.290 4.340 -0.001 0.000 0.201 157 Q C 2.109 177.979 176.000 -0.216 0.000 0.972 157 Q CA 1.734 57.454 55.803 -0.139 0.000 0.847 157 Q CB -1.329 27.343 28.738 -0.111 0.000 0.903 157 Q HN 0.094 nan 8.270 nan 0.000 0.433 158 A N 0.643 123.236 122.820 -0.379 0.000 1.917 158 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 158 A C 1.920 179.178 177.584 -0.543 0.000 1.182 158 A CA 1.815 53.437 52.037 -0.691 0.000 0.633 158 A CB -0.630 17.563 19.000 -1.344 0.000 0.819 158 A HN 0.398 nan 8.150 nan 0.000 0.448 159 E N -0.039 119.957 120.200 -0.339 0.000 2.051 159 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 159 E C 2.391 178.997 176.600 0.011 0.000 0.991 159 E CA 1.357 57.753 56.400 -0.006 0.000 0.799 159 E CB -0.819 28.886 29.700 0.007 0.000 0.748 159 E HN 0.590 nan 8.360 nan 0.000 0.449 160 A N 2.122 124.917 122.820 -0.041 0.000 1.877 160 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 160 A C 1.974 179.547 177.584 -0.018 0.000 1.186 160 A CA 1.672 53.696 52.037 -0.022 0.000 0.620 160 A CB -0.599 18.382 19.000 -0.031 0.000 0.822 160 A HN 0.157 nan 8.150 nan 0.000 0.443 161 N N 0.566 119.240 118.700 -0.044 0.000 2.094 161 N HA -0.184 4.555 4.740 -0.001 0.000 0.191 161 N C 1.849 177.369 175.510 0.018 0.000 1.023 161 N CA 1.798 54.830 53.050 -0.031 0.000 0.857 161 N CB -0.612 37.837 38.487 -0.063 0.000 1.013 161 N HN 0.505 nan 8.380 nan 0.000 0.426 162 A N 1.114 123.981 122.820 0.078 0.000 1.898 162 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 162 A C 2.164 179.787 177.584 0.064 0.000 1.181 162 A CA 1.210 53.320 52.037 0.121 0.000 0.620 162 A CB -0.311 18.846 19.000 0.261 0.000 0.819 162 A HN 0.215 nan 8.150 nan 0.000 0.442 163 K N -0.250 120.182 120.400 0.054 0.000 2.097 163 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 163 K C 2.082 178.695 176.600 0.021 0.000 1.049 163 K CA 1.486 57.794 56.287 0.034 0.000 0.933 163 K CB -0.166 32.352 32.500 0.030 0.000 0.717 163 K HN 0.650 nan 8.250 nan 0.000 0.442 164 R N 0.319 120.827 120.500 0.013 0.000 2.285 164 R HA 0.010 4.350 4.340 -0.001 0.000 0.213 164 R C 1.109 177.412 176.300 0.006 0.000 1.068 164 R CA 0.942 57.045 56.100 0.006 0.000 1.004 164 R CB -0.210 30.086 30.300 -0.007 0.000 0.873 164 R HN 0.111 nan 8.270 nan 0.000 0.467 165 N N 0.487 119.194 118.700 0.010 0.000 2.236 165 N HA 0.052 4.791 4.740 -0.001 0.000 0.196 165 N C 0.485 176.006 175.510 0.018 0.000 1.114 165 N CA 0.804 53.860 53.050 0.011 0.000 0.859 165 N CB 1.305 39.795 38.487 0.005 0.000 0.982 165 N HN 0.491 nan 8.380 nan 0.000 0.493 166 G N 1.318 110.130 108.800 0.020 0.000 2.198 166 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 166 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 166 G C 0.157 175.067 174.900 0.017 0.000 1.025 166 G CA 0.887 45.999 45.100 0.019 0.000 0.769 166 G HN 0.317 nan 8.290 nan 0.000 0.507 167 V N -4.641 115.283 119.914 0.017 0.000 3.074 167 V HA 0.920 5.040 4.120 -0.001 0.000 0.314 167 V C 0.192 176.286 176.094 -0.001 0.000 1.117 167 V CA -1.714 60.589 62.300 0.006 0.000 1.014 167 V CB 2.168 33.992 31.823 0.002 0.000 1.057 167 V HN 0.148 nan 8.190 nan 0.000 0.438 168 R N 1.781 122.264 120.500 -0.029 0.000 2.629 168 R HA 0.438 4.778 4.340 -0.001 0.000 0.277 168 R C -2.753 173.464 176.300 -0.137 0.000 1.637 168 R CA -1.359 54.709 56.100 -0.053 0.000 1.663 168 R CB 1.455 31.738 30.300 -0.029 0.000 1.228 168 R HN 0.660 nan 8.270 nan 0.000 0.632 169 P HA 0.078 nan 4.420 nan 0.000 0.273 169 P C -0.527 176.464 177.300 -0.515 0.000 1.250 169 P CA -0.392 62.435 63.100 -0.455 0.000 0.793 169 P CB 0.765 31.975 31.700 -0.817 0.000 1.011 170 R N 0.665 120.864 120.500 -0.501 0.000 2.474 170 R HA 0.534 4.874 4.340 -0.001 0.000 0.295 170 R C -1.258 174.701 176.300 -0.568 0.000 0.980 170 R CA -0.460 55.390 56.100 -0.416 0.000 0.934 170 R CB 0.348 30.458 30.300 -0.317 0.000 1.101 170 R HN 0.366 nan 8.270 nan 0.000 0.469 171 F N 4.500 124.374 119.950 -0.126 0.000 2.518 171 F HA 0.482 5.009 4.527 -0.001 0.000 0.323 171 F C -0.457 175.272 175.800 -0.119 0.000 1.129 171 F CA -0.809 57.125 58.000 -0.111 0.000 0.920 171 F CB 1.841 40.794 39.000 -0.079 0.000 1.160 171 F HN 0.177 nan 8.300 nan 0.000 0.440 172 L N 2.174 123.445 121.223 0.080 0.000 2.393 172 L HA 0.397 4.736 4.340 -0.001 0.000 0.260 172 L C -0.500 176.390 176.870 0.034 0.000 1.002 172 L CA -0.940 53.910 54.840 0.017 0.000 0.818 172 L CB 2.558 44.579 42.059 -0.062 0.000 1.369 172 L HN 0.554 nan 8.230 nan 0.000 0.412 173 E N 0.914 121.131 120.200 0.028 0.000 2.360 173 E HA 0.500 4.850 4.350 -0.001 0.000 0.269 173 E C -0.066 176.554 176.600 0.032 0.000 1.022 173 E CA 0.558 56.971 56.400 0.023 0.000 0.887 173 E CB 0.970 30.681 29.700 0.019 0.000 0.990 173 E HN 0.742 nan 8.360 nan 0.000 0.426 174 G N 1.937 110.753 108.800 0.026 0.000 2.325 174 G HA2 0.033 3.992 3.960 -0.001 0.000 0.285 174 G HA3 0.033 3.992 3.960 -0.001 0.000 0.285 174 G C -0.843 174.075 174.900 0.030 0.000 1.303 174 G CA -0.138 44.984 45.100 0.035 0.000 0.970 174 G HN 0.626 nan 8.290 nan 0.000 0.490 175 S N -2.219 113.506 115.700 0.042 0.000 3.516 175 S HA 0.659 5.128 4.470 -0.001 0.000 0.288 175 S C 1.520 176.162 174.600 0.069 0.000 1.051 175 S CA 0.144 58.369 58.200 0.041 0.000 1.109 175 S CB 0.485 63.704 63.200 0.033 0.000 1.338 175 S HN 0.811 nan 8.310 nan 0.000 0.743 176 L N 2.282 123.556 121.223 0.086 0.000 2.043 176 L HA -0.064 4.275 4.340 -0.001 0.000 0.212 176 L C 2.355 179.304 176.870 0.131 0.000 1.075 176 L CA 1.970 56.883 54.840 0.122 0.000 0.752 176 L CB -1.778 40.365 42.059 0.141 0.000 0.891 176 L HN 0.646 nan 8.230 nan 0.000 0.432 177 E N -0.347 119.915 120.200 0.102 0.000 2.153 177 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 177 E C 2.223 178.896 176.600 0.121 0.000 0.988 177 E CA 1.249 57.708 56.400 0.099 0.000 0.811 177 E CB -0.164 29.577 29.700 0.069 0.000 0.746 177 E HN 0.458 nan 8.360 nan 0.000 0.466 178 A N 1.188 124.086 122.820 0.129 0.000 2.016 178 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 178 A C 2.326 180.074 177.584 0.272 0.000 1.162 178 A CA 1.313 53.450 52.037 0.166 0.000 0.662 178 A CB -0.233 18.842 19.000 0.126 0.000 0.812 178 A HN 0.235 nan 8.150 nan 0.000 0.450 179 A N -0.389 122.587 122.820 0.259 0.000 2.066 179 A HA 0.130 4.450 4.320 -0.001 0.000 0.218 179 A C 1.973 179.836 177.584 0.465 0.000 1.157 179 A CA 0.800 53.071 52.037 0.392 0.000 0.670 179 A CB -0.382 18.776 19.000 0.265 0.000 0.804 179 A HN 0.400 nan 8.150 nan 0.000 0.453 180 L N -0.059 121.336 121.223 0.287 0.000 2.013 180 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 180 L C -0.418 176.491 176.870 0.065 0.000 1.073 180 L CA 2.206 57.157 54.840 0.186 0.000 0.753 180 L CB -2.103 40.028 42.059 0.121 0.000 0.890 180 L HN 0.267 nan 8.230 nan 0.000 0.432 181 P HA -0.158 nan 4.420 nan 0.000 0.223 181 P C 1.310 178.310 177.300 -0.501 0.000 1.144 181 P CA 1.387 64.315 63.100 -0.287 0.000 0.783 181 P CB -0.099 31.348 31.700 -0.422 0.000 0.771 182 F N -1.236 118.722 119.950 0.013 0.000 2.776 182 F HA 0.277 4.803 4.527 -0.001 0.000 0.300 182 F C 1.938 177.544 175.800 -0.324 0.000 1.116 182 F CA 0.050 58.031 58.000 -0.032 0.000 1.375 182 F CB -0.384 38.697 39.000 0.135 0.000 1.109 182 F HN -0.115 nan 8.300 nan 0.000 0.585 183 G N 0.160 108.761 108.800 -0.331 0.000 2.702 183 G HA2 0.426 4.386 3.960 -0.001 0.000 0.254 183 G HA3 0.426 4.386 3.960 -0.001 0.000 0.254 183 G C -2.235 172.429 174.900 -0.393 0.000 1.380 183 G CA -0.973 43.634 45.100 -0.821 0.000 1.042 183 G HN -0.169 nan 8.290 nan 0.000 0.557 184 P HA 0.330 nan 4.420 nan 0.000 0.273 184 P C -1.278 175.733 177.300 -0.483 0.000 1.250 184 P CA -0.061 62.877 63.100 -0.270 0.000 0.793 184 P CB 0.768 32.423 31.700 -0.076 0.000 1.011 185 F N -0.823 119.157 119.950 0.050 0.000 2.523 185 F HA 0.239 4.765 4.527 -0.001 0.000 0.329 185 F C 1.692 177.516 175.800 0.040 0.000 1.061 185 F CA -0.355 57.671 58.000 0.043 0.000 0.967 185 F CB 1.083 40.108 39.000 0.042 0.000 1.218 185 F HN 0.211 nan 8.300 nan 0.000 0.480 186 D N 0.620 121.155 120.400 0.224 0.000 2.213 186 D HA 0.043 4.683 4.640 -0.001 0.000 0.205 186 D C -0.166 176.217 176.300 0.138 0.000 0.961 186 D CA 1.254 55.339 54.000 0.141 0.000 0.853 186 D CB 0.618 41.481 40.800 0.106 0.000 0.967 186 D HN 0.099 nan 8.370 nan 0.000 0.496 187 L N 0.779 122.090 121.223 0.146 0.000 2.464 187 L HA 0.405 4.744 4.340 -0.001 0.000 0.266 187 L C -1.691 175.182 176.870 0.005 0.000 0.965 187 L CA -0.721 54.161 54.840 0.070 0.000 0.833 187 L CB 2.394 44.485 42.059 0.053 0.000 1.296 187 L HN -0.191 nan 8.230 nan 0.000 0.405 188 L N 5.371 126.558 121.223 -0.060 0.000 2.322 188 L HA 0.830 5.169 4.340 -0.001 0.000 0.281 188 L C -1.416 175.340 176.870 -0.189 0.000 1.014 188 L CA -0.569 54.168 54.840 -0.172 0.000 0.815 188 L CB 1.815 43.737 42.059 -0.229 0.000 1.247 188 L HN 0.548 nan 8.230 nan 0.000 0.421 189 V N 5.166 124.973 119.914 -0.178 0.000 2.604 189 V HA 0.938 5.057 4.120 -0.001 0.000 0.305 189 V C -0.656 175.362 176.094 -0.127 0.000 1.043 189 V CA 0.058 62.273 62.300 -0.141 0.000 0.888 189 V CB 1.739 33.505 31.823 -0.094 0.000 0.995 189 V HN 0.945 nan 8.190 nan 0.000 0.429 190 A N 4.966 127.740 122.820 -0.076 0.000 2.442 190 A HA 0.599 4.919 4.320 -0.001 0.000 0.284 190 A C -1.021 176.631 177.584 0.113 0.000 1.058 190 A CA -0.584 51.464 52.037 0.019 0.000 0.738 190 A CB 1.181 20.230 19.000 0.080 0.000 1.242 190 A HN 0.720 nan 8.150 nan 0.000 0.421 191 N N 2.900 121.618 118.700 0.030 0.000 2.589 191 N HA 0.647 5.387 4.740 -0.001 0.000 0.232 191 N C -1.105 174.370 175.510 -0.059 0.000 1.015 191 N CA 0.127 53.190 53.050 0.022 0.000 0.931 191 N CB -0.063 38.393 38.487 -0.052 0.000 1.150 191 N HN 0.647 nan 8.380 nan 0.000 0.512 192 L N 2.051 123.259 121.223 -0.025 0.000 2.568 192 L HA 0.409 4.749 4.340 -0.001 0.000 0.257 192 L C -0.393 176.364 176.870 -0.189 0.000 1.024 192 L CA -1.096 53.548 54.840 -0.327 0.000 0.854 192 L CB 1.526 43.252 42.059 -0.554 0.000 1.460 192 L HN 0.309 nan 8.230 nan 0.000 0.409 193 Y N 0.125 120.376 120.300 -0.081 0.000 2.652 193 Y HA -0.062 4.487 4.550 -0.001 0.000 0.344 193 Y C 1.542 177.470 175.900 0.047 0.000 1.254 193 Y CA 0.073 58.189 58.100 0.026 0.000 1.480 193 Y CB 0.485 38.950 38.460 0.007 0.000 1.345 193 Y HN 0.787 nan 8.280 nan 0.000 0.617 194 A N 2.066 125.098 122.820 0.354 0.000 1.927 194 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 194 A C 1.862 179.560 177.584 0.190 0.000 1.185 194 A CA 2.233 54.445 52.037 0.291 0.000 0.639 194 A CB -0.533 18.581 19.000 0.191 0.000 0.820 194 A HN 0.899 nan 8.150 nan 0.000 0.451 195 E N -0.457 119.829 120.200 0.144 0.000 2.106 195 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 195 E C 1.939 178.572 176.600 0.056 0.000 0.984 195 E CA 0.646 57.095 56.400 0.082 0.000 0.806 195 E CB -0.189 29.547 29.700 0.059 0.000 0.750 195 E HN 0.413 nan 8.360 nan 0.000 0.458 196 L N 0.678 121.933 121.223 0.054 0.000 2.027 196 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 196 L C 2.229 179.044 176.870 -0.091 0.000 1.074 196 L CA 1.814 56.625 54.840 -0.047 0.000 0.745 196 L CB -1.395 40.599 42.059 -0.108 0.000 0.898 196 L HN 0.335 nan 8.230 nan 0.000 0.433 197 H N -0.157 118.945 119.070 0.052 0.000 2.319 197 H HA -0.146 4.410 4.556 -0.001 0.000 0.297 197 H C 2.113 177.386 175.328 -0.092 0.000 1.097 197 H CA 1.671 57.746 56.048 0.044 0.000 1.285 197 H CB -0.233 29.608 29.762 0.131 0.000 1.368 197 H HN 0.318 nan 8.280 nan 0.000 0.495 198 A N 0.942 123.809 122.820 0.078 0.000 1.972 198 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 198 A C 2.691 180.240 177.584 -0.059 0.000 1.169 198 A CA 1.661 53.700 52.037 0.002 0.000 0.635 198 A CB -0.672 18.343 19.000 0.025 0.000 0.810 198 A HN 0.453 nan 8.150 nan 0.000 0.446 199 A N -1.015 121.762 122.820 -0.070 0.000 1.929 199 A HA 0.124 4.443 4.320 -0.001 0.000 0.216 199 A C 1.751 179.237 177.584 -0.163 0.000 1.176 199 A CA 1.365 53.349 52.037 -0.088 0.000 0.628 199 A CB -0.298 18.665 19.000 -0.061 0.000 0.816 199 A HN 0.369 nan 8.150 nan 0.000 0.444 200 L N -0.675 120.370 121.223 -0.297 0.000 2.558 200 L HA 0.204 4.544 4.340 -0.001 0.000 0.225 200 L C 2.660 179.099 176.870 -0.718 0.000 1.128 200 L CA 0.812 55.341 54.840 -0.518 0.000 0.868 200 L CB -1.275 40.369 42.059 -0.692 0.000 1.006 200 L HN 0.392 nan 8.230 nan 0.000 0.454 201 A N 1.102 123.625 122.820 -0.495 0.000 1.881 201 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 201 A C 0.039 177.642 177.584 0.032 0.000 1.215 201 A CA 2.212 54.112 52.037 -0.228 0.000 0.648 201 A CB -1.950 17.003 19.000 -0.078 0.000 0.832 201 A HN 0.320 nan 8.150 nan 0.000 0.455 202 P HA -0.164 nan 4.420 nan 0.000 0.216 202 P C 1.438 178.788 177.300 0.082 0.000 1.153 202 P CA 1.621 64.755 63.100 0.057 0.000 0.858 202 P CB -0.168 31.539 31.700 0.011 0.000 0.789 203 R N -1.792 118.726 120.500 0.029 0.000 2.115 203 R HA -0.089 4.251 4.340 -0.001 0.000 0.230 203 R C 2.561 179.009 176.300 0.246 0.000 1.111 203 R CA 1.056 57.208 56.100 0.087 0.000 0.976 203 R CB -0.827 29.492 30.300 0.033 0.000 0.870 203 R HN 0.346 nan 8.270 nan 0.000 0.445 204 Y N 0.371 120.765 120.300 0.156 0.000 2.102 204 Y HA -0.336 4.213 4.550 -0.001 0.000 0.280 204 Y C 2.744 178.842 175.900 0.329 0.000 1.178 204 Y CA 0.834 59.070 58.100 0.226 0.000 1.146 204 Y CB -0.197 38.380 38.460 0.195 0.000 0.968 204 Y HN 0.086 nan 8.280 nan 0.000 0.504 205 R N 0.828 121.620 120.500 0.488 0.000 2.105 205 R HA -0.200 4.140 4.340 -0.001 0.000 0.239 205 R C 1.905 178.263 176.300 0.097 0.000 1.135 205 R CA 1.779 57.956 56.100 0.128 0.000 0.967 205 R CB -0.197 30.040 30.300 -0.106 0.000 0.861 205 R HN 0.468 nan 8.270 nan 0.000 0.442 206 E N -0.471 119.805 120.200 0.127 0.000 2.118 206 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 206 E C 1.713 178.397 176.600 0.140 0.000 0.992 206 E CA 1.285 57.748 56.400 0.105 0.000 0.804 206 E CB -0.045 29.713 29.700 0.097 0.000 0.741 206 E HN 0.416 nan 8.360 nan 0.000 0.458 207 A N 0.371 123.319 122.820 0.214 0.000 2.119 207 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 207 A C 0.918 178.670 177.584 0.281 0.000 1.152 207 A CA 0.366 52.568 52.037 0.275 0.000 0.708 207 A CB 0.038 19.228 19.000 0.317 0.000 0.805 207 A HN 0.049 nan 8.150 nan 0.000 0.460 208 L N 0.670 122.020 121.223 0.210 0.000 2.325 208 L HA 0.417 4.757 4.340 -0.001 0.000 0.278 208 L C 0.314 177.240 176.870 0.094 0.000 1.023 208 L CA -1.186 53.761 54.840 0.179 0.000 0.811 208 L CB 1.865 44.039 42.059 0.191 0.000 1.249 208 L HN 0.197 nan 8.230 nan 0.000 0.431 209 V N 0.861 120.818 119.914 0.073 0.000 3.139 209 V HA 0.187 4.307 4.120 -0.001 0.000 0.307 209 V C -2.248 173.862 176.094 0.026 0.000 1.095 209 V CA -1.476 60.844 62.300 0.032 0.000 1.160 209 V CB -0.433 31.403 31.823 0.022 0.000 1.003 209 V HN 0.578 nan 8.190 nan 0.000 0.489 210 P HA 0.233 nan 4.420 nan 0.000 0.262 210 P C 0.966 178.274 177.300 0.015 0.000 1.182 210 P CA 1.938 65.036 63.100 -0.003 0.000 0.761 210 P CB 0.410 32.106 31.700 -0.007 0.000 0.795 211 G N 2.109 110.921 108.800 0.019 0.000 2.179 211 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.260 211 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.260 211 G C 0.676 175.617 174.900 0.069 0.000 0.977 211 G CA -0.141 44.984 45.100 0.042 0.000 0.641 211 G HN 0.883 nan 8.290 nan 0.000 0.533 212 G N -0.283 108.564 108.800 0.078 0.000 2.667 212 G HA2 0.582 4.541 3.960 -0.001 0.000 0.250 212 G HA3 0.582 4.541 3.960 -0.001 0.000 0.250 212 G C 0.254 175.246 174.900 0.154 0.000 1.212 212 G CA 0.078 45.246 45.100 0.113 0.000 0.874 212 G HN 0.889 nan 8.290 nan 0.000 0.561 213 R N -0.707 119.877 120.500 0.139 0.000 2.807 213 R HA 0.730 5.069 4.340 -0.001 0.000 0.276 213 R C -0.964 175.370 176.300 0.056 0.000 0.979 213 R CA -0.940 55.234 56.100 0.123 0.000 0.928 213 R CB 2.042 32.370 30.300 0.047 0.000 1.191 213 R HN 0.603 nan 8.270 nan 0.000 0.471 214 A N 2.996 125.823 122.820 0.010 0.000 2.331 214 A HA 0.621 4.941 4.320 -0.001 0.000 0.320 214 A C -0.763 176.718 177.584 -0.171 0.000 1.138 214 A CA -0.888 51.062 52.037 -0.146 0.000 0.790 214 A CB 0.883 19.698 19.000 -0.308 0.000 1.206 214 A HN 0.621 nan 8.150 nan 0.000 0.470 215 L N 3.177 124.277 121.223 -0.204 0.000 2.316 215 L HA 0.490 4.830 4.340 -0.001 0.000 0.280 215 L C -1.325 175.441 176.870 -0.173 0.000 1.006 215 L CA -0.669 54.057 54.840 -0.191 0.000 0.836 215 L CB 1.353 43.309 42.059 -0.172 0.000 1.221 215 L HN 0.428 nan 8.230 nan 0.000 0.418 216 L N 2.959 124.075 121.223 -0.179 0.000 2.343 216 L HA 0.687 5.026 4.340 -0.001 0.000 0.278 216 L C 0.159 176.936 176.870 -0.155 0.000 0.996 216 L CA 0.232 54.904 54.840 -0.279 0.000 0.831 216 L CB 1.676 43.437 42.059 -0.497 0.000 1.232 216 L HN 0.562 nan 8.230 nan 0.000 0.413 217 T N 0.739 115.288 114.554 -0.008 0.000 2.693 217 T HA 0.662 5.012 4.350 -0.001 0.000 0.278 217 T C 0.585 175.443 174.700 0.264 0.000 0.994 217 T CA 0.183 62.347 62.100 0.107 0.000 1.033 217 T CB 1.487 70.394 68.868 0.064 0.000 1.342 217 T HN 0.883 nan 8.240 nan 0.000 0.538 218 G N 0.636 109.583 108.800 0.245 0.000 2.141 218 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.242 218 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.242 218 G C 0.007 175.256 174.900 0.582 0.000 0.982 218 G CA 0.286 45.568 45.100 0.302 0.000 0.662 218 G HN 0.747 nan 8.290 nan 0.000 0.527 219 I N 0.927 121.821 120.570 0.539 0.000 2.336 219 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 219 I C 0.226 176.530 176.117 0.312 0.000 0.991 219 I CA -1.190 60.351 61.300 0.402 0.000 1.227 219 I CB 1.392 39.544 38.000 0.253 0.000 1.366 219 I HN -0.080 nan 8.210 nan 0.000 0.466 220 L N 7.992 129.253 121.223 0.064 0.000 2.331 220 L HA 0.226 4.565 4.340 -0.001 0.000 0.278 220 L C 1.454 178.250 176.870 -0.124 0.000 1.106 220 L CA 0.188 54.871 54.840 -0.262 0.000 0.824 220 L CB 0.534 42.406 42.059 -0.311 0.000 1.142 220 L HN 0.512 nan 8.230 nan 0.000 0.443 221 K N 2.351 122.664 120.400 -0.146 0.000 2.066 221 K HA -0.260 4.060 4.320 -0.001 0.000 0.221 221 K C 1.293 177.862 176.600 -0.052 0.000 1.056 221 K CA 2.356 58.600 56.287 -0.071 0.000 0.950 221 K CB -0.537 31.912 32.500 -0.084 0.000 0.726 221 K HN 0.843 nan 8.250 nan 0.000 0.456 222 D N -0.137 120.216 120.400 -0.079 0.000 2.309 222 D HA -0.187 4.453 4.640 -0.001 0.000 0.212 222 D C 1.489 177.769 176.300 -0.033 0.000 0.968 222 D CA 1.006 54.973 54.000 -0.056 0.000 0.882 222 D CB -0.215 40.544 40.800 -0.070 0.000 0.918 222 D HN 0.247 nan 8.370 nan 0.000 0.503 223 R N -0.332 120.153 120.500 -0.025 0.000 2.397 223 R HA 0.343 4.682 4.340 -0.001 0.000 0.241 223 R C 2.190 178.514 176.300 0.040 0.000 0.914 223 R CA 0.448 56.552 56.100 0.007 0.000 1.071 223 R CB 0.379 30.685 30.300 0.009 0.000 1.116 223 R HN 0.128 nan 8.270 nan 0.000 0.524 224 A N 2.343 125.186 122.820 0.039 0.000 1.917 224 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 224 A C -0.594 177.024 177.584 0.057 0.000 1.182 224 A CA 1.246 53.318 52.037 0.058 0.000 0.633 224 A CB -1.198 17.831 19.000 0.049 0.000 0.819 224 A HN 0.110 nan 8.150 nan 0.000 0.448 225 P HA -0.188 nan 4.420 nan 0.000 0.216 225 P C 1.632 178.954 177.300 0.038 0.000 1.150 225 P CA 0.797 63.920 63.100 0.038 0.000 0.843 225 P CB -0.151 31.563 31.700 0.024 0.000 0.787 226 L N -0.803 120.441 121.223 0.036 0.000 2.013 226 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 226 L C 2.223 179.115 176.870 0.037 0.000 1.073 226 L CA 2.176 57.037 54.840 0.035 0.000 0.753 226 L CB -1.092 40.992 42.059 0.040 0.000 0.890 226 L HN -0.048 nan 8.230 nan 0.000 0.432 227 V N -0.715 119.231 119.914 0.054 0.000 2.323 227 V HA -0.226 3.894 4.120 -0.001 0.000 0.244 227 V C 2.578 178.670 176.094 -0.002 0.000 1.041 227 V CA 1.351 63.675 62.300 0.039 0.000 1.025 227 V CB -0.675 31.190 31.823 0.071 0.000 0.656 227 V HN 0.417 nan 8.190 nan 0.000 0.451 228 R N 0.300 120.838 120.500 0.064 0.000 2.096 228 R HA -0.219 4.121 4.340 -0.001 0.000 0.240 228 R C 2.366 178.691 176.300 0.042 0.000 1.139 228 R CA 2.126 58.285 56.100 0.099 0.000 0.952 228 R CB -0.403 29.969 30.300 0.119 0.000 0.854 228 R HN 0.661 nan 8.270 nan 0.000 0.436 229 E N 0.444 120.662 120.200 0.031 0.000 2.031 229 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 229 E C 2.119 178.722 176.600 0.005 0.000 0.994 229 E CA 1.263 57.676 56.400 0.023 0.000 0.800 229 E CB -0.217 29.496 29.700 0.020 0.000 0.752 229 E HN 0.373 nan 8.360 nan 0.000 0.447 230 A N 1.337 124.149 122.820 -0.013 0.000 1.908 230 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 230 A C 2.194 179.750 177.584 -0.045 0.000 1.181 230 A CA 1.445 53.466 52.037 -0.026 0.000 0.627 230 A CB -0.328 18.651 19.000 -0.033 0.000 0.818 230 A HN 0.117 nan 8.150 nan 0.000 0.445 231 M N -0.573 118.940 119.600 -0.146 0.000 2.132 231 M HA -0.048 4.432 4.480 -0.001 0.000 0.263 231 M C 2.541 178.836 176.300 -0.008 0.000 1.065 231 M CA 1.507 56.646 55.300 -0.268 0.000 1.122 231 M CB -1.541 30.453 32.600 -1.008 0.000 1.365 231 M HN 0.479 nan 8.290 nan 0.000 0.411 232 A N 0.286 123.112 122.820 0.011 0.000 1.940 232 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 232 A C 2.396 180.027 177.584 0.078 0.000 1.176 232 A CA 1.986 54.077 52.037 0.089 0.000 0.631 232 A CB -1.393 17.657 19.000 0.083 0.000 0.814 232 A HN 0.533 nan 8.150 nan 0.000 0.446 233 G N -0.952 107.880 108.800 0.054 0.000 2.421 233 G HA2 0.139 4.098 3.960 -0.001 0.000 0.217 233 G HA3 0.139 4.098 3.960 -0.001 0.000 0.217 233 G C 1.356 176.287 174.900 0.051 0.000 1.143 233 G CA 0.955 46.080 45.100 0.042 0.000 0.784 233 G HN 0.845 nan 8.290 nan 0.000 0.541 234 A N -0.237 122.641 122.820 0.096 0.000 2.278 234 A HA 0.493 4.813 4.320 -0.001 0.000 0.212 234 A C 1.850 179.456 177.584 0.036 0.000 1.213 234 A CA 1.111 53.214 52.037 0.111 0.000 0.840 234 A CB -0.511 18.631 19.000 0.237 0.000 0.866 234 A HN 1.517 nan 8.150 nan 0.000 0.489 235 G N -1.741 107.081 108.800 0.037 0.000 2.136 235 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.242 235 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.242 235 G C -0.066 174.790 174.900 -0.073 0.000 0.989 235 G CA 0.127 45.203 45.100 -0.040 0.000 0.682 235 G HN 0.327 nan 8.290 nan 0.000 0.522 236 F N 1.097 121.059 119.950 0.019 0.000 2.377 236 F HA 0.671 5.198 4.527 -0.001 0.000 0.328 236 F C 1.362 177.243 175.800 0.135 0.000 1.094 236 F CA -0.582 57.458 58.000 0.066 0.000 1.093 236 F CB 0.943 39.941 39.000 -0.004 0.000 1.214 236 F HN 0.126 nan 8.300 nan 0.000 0.518 237 R N 2.223 122.965 120.500 0.402 0.000 2.562 237 R HA 0.475 4.814 4.340 -0.001 0.000 0.298 237 R C -3.089 173.405 176.300 0.324 0.000 0.961 237 R CA -2.178 54.102 56.100 0.299 0.000 0.881 237 R CB 1.117 31.515 30.300 0.164 0.000 1.159 237 R HN 0.217 nan 8.270 nan 0.000 0.450 238 P HA 0.094 nan 4.420 nan 0.000 0.271 238 P C 0.197 177.449 177.300 -0.079 0.000 1.220 238 P CA -0.197 62.868 63.100 -0.058 0.000 0.768 238 P CB 0.993 32.684 31.700 -0.015 0.000 0.848 239 L N 1.913 123.025 121.223 -0.185 0.000 2.362 239 L HA 0.202 4.542 4.340 -0.001 0.000 0.204 239 L C 0.775 177.607 176.870 -0.065 0.000 1.060 239 L CA 0.719 55.517 54.840 -0.070 0.000 0.827 239 L CB -0.185 41.861 42.059 -0.021 0.000 1.027 239 L HN 0.492 nan 8.230 nan 0.000 0.474 240 E N -1.295 118.824 120.200 -0.135 0.000 2.381 240 E HA 0.299 4.648 4.350 -0.001 0.000 0.281 240 E C -1.554 174.971 176.600 -0.125 0.000 1.151 240 E CA -0.769 55.581 56.400 -0.083 0.000 0.904 240 E CB 0.821 30.517 29.700 -0.006 0.000 1.234 240 E HN -0.021 nan 8.360 nan 0.000 0.427 241 E N 0.082 120.239 120.200 -0.072 0.000 2.277 241 E HA 0.786 5.136 4.350 -0.001 0.000 0.266 241 E C -1.198 175.393 176.600 -0.015 0.000 0.901 241 E CA -1.491 54.876 56.400 -0.055 0.000 0.782 241 E CB 2.266 31.942 29.700 -0.041 0.000 1.228 241 E HN 0.611 nan 8.360 nan 0.000 0.424 242 A N 0.898 123.719 122.820 0.002 0.000 2.475 242 A HA 0.835 5.155 4.320 -0.001 0.000 0.301 242 A C -1.437 176.170 177.584 0.038 0.000 1.059 242 A CA -0.489 51.561 52.037 0.021 0.000 0.710 242 A CB 1.859 20.876 19.000 0.028 0.000 1.288 242 A HN 0.604 nan 8.150 nan 0.000 0.408 243 A N 0.812 123.658 122.820 0.043 0.000 2.435 243 A HA 0.863 5.183 4.320 -0.001 0.000 0.304 243 A C -0.777 176.848 177.584 0.068 0.000 1.064 243 A CA -0.361 51.714 52.037 0.063 0.000 0.727 243 A CB 1.484 20.510 19.000 0.044 0.000 1.284 243 A HN 0.986 nan 8.150 nan 0.000 0.415 244 E N 1.230 121.492 120.200 0.104 0.000 2.311 244 E HA 0.488 4.838 4.350 -0.001 0.000 0.281 244 E C 0.453 177.139 176.600 0.144 0.000 0.905 244 E CA 0.139 56.595 56.400 0.094 0.000 0.778 244 E CB 1.417 31.157 29.700 0.066 0.000 1.240 244 E HN 2.196 nan 8.360 nan 0.000 0.410 245 G N 3.867 112.726 108.800 0.097 0.000 2.596 245 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.295 245 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.295 245 G C 0.669 175.588 174.900 0.032 0.000 1.240 245 G CA 0.551 45.707 45.100 0.093 0.000 0.985 245 G HN 0.691 nan 8.290 nan 0.000 0.555 246 E N -0.027 120.136 120.200 -0.061 0.000 2.472 246 E HA 0.044 4.393 4.350 -0.001 0.000 0.200 246 E C 0.190 176.508 176.600 -0.470 0.000 1.046 246 E CA 0.521 56.714 56.400 -0.347 0.000 0.871 246 E CB 0.052 29.389 29.700 -0.604 0.000 0.806 246 E HN 0.378 nan 8.360 nan 0.000 0.533 247 W N 0.527 121.845 121.300 0.031 0.000 2.551 247 W HA 0.365 5.024 4.660 -0.001 0.000 0.330 247 W C -0.166 176.374 176.519 0.034 0.000 1.063 247 W CA -0.965 56.410 57.345 0.051 0.000 1.222 247 W CB 0.965 30.466 29.460 0.067 0.000 1.349 247 W HN -0.318 nan 8.180 nan 0.000 0.536 248 V N 1.395 121.461 119.914 0.252 0.000 2.919 248 V HA 0.757 4.877 4.120 -0.001 0.000 0.316 248 V C -1.288 174.890 176.094 0.139 0.000 1.077 248 V CA -1.502 60.888 62.300 0.150 0.000 0.977 248 V CB 1.702 33.574 31.823 0.081 0.000 1.039 248 V HN 0.597 nan 8.190 nan 0.000 0.441 249 L N 3.014 124.281 121.223 0.073 0.000 2.341 249 L HA 0.698 5.037 4.340 -0.001 0.000 0.278 249 L C -1.222 175.633 176.870 -0.025 0.000 1.005 249 L CA -0.601 54.255 54.840 0.027 0.000 0.818 249 L CB 1.484 43.553 42.059 0.017 0.000 1.259 249 L HN 0.746 nan 8.230 nan 0.000 0.418 250 L N 5.397 126.585 121.223 -0.058 0.000 2.333 250 L HA 0.759 5.098 4.340 -0.001 0.000 0.280 250 L C -0.301 176.425 176.870 -0.241 0.000 1.004 250 L CA -0.579 54.184 54.840 -0.129 0.000 0.820 250 L CB 1.772 43.856 42.059 0.041 0.000 1.247 250 L HN 0.723 nan 8.230 nan 0.000 0.416 251 A N 3.567 126.117 122.820 -0.451 0.000 2.330 251 A HA 0.827 5.147 4.320 -0.001 0.000 0.327 251 A C -1.563 175.609 177.584 -0.686 0.000 1.155 251 A CA -0.297 51.473 52.037 -0.444 0.000 0.803 251 A CB 0.776 19.554 19.000 -0.370 0.000 1.208 251 A HN 0.606 nan 8.150 nan 0.000 0.477 252 Y N 0.192 120.412 120.300 -0.133 0.000 2.524 252 Y HA 0.598 5.148 4.550 -0.001 0.000 0.347 252 Y C 0.684 176.664 175.900 0.133 0.000 1.005 252 Y CA -0.441 57.652 58.100 -0.012 0.000 1.025 252 Y CB 2.747 41.111 38.460 -0.160 0.000 1.275 252 Y HN 0.872 nan 8.280 nan 0.000 0.460 253 G N 1.579 110.617 108.800 0.397 0.000 2.461 253 G HA2 0.645 4.605 3.960 -0.001 0.000 0.323 253 G HA3 0.645 4.605 3.960 -0.001 0.000 0.323 253 G C -1.079 174.021 174.900 0.334 0.000 1.229 253 G CA -0.923 44.367 45.100 0.316 0.000 0.941 253 G HN 0.654 nan 8.290 nan 0.000 0.477 254 R N 0.000 120.598 120.500 0.164 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 254 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 254 R CB 0.000 30.018 30.300 -0.469 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535