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 2gnd_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.347 176.300 0.078 0.000 2.045 2 D CA 0.000 54.055 54.000 0.092 0.000 0.868 2 D CB 0.000 40.837 40.800 0.061 0.000 0.688 3 S N 0.282 116.039 115.700 0.096 0.000 2.548 3 S HA 0.822 5.287 4.470 -0.009 0.000 0.286 3 S C -1.218 173.456 174.600 0.123 0.000 1.098 3 S CA -0.781 57.472 58.200 0.089 0.000 0.930 3 S CB 2.913 66.144 63.200 0.053 0.000 1.070 3 S HN 0.128 nan 8.310 nan 0.000 0.480 4 L N 1.027 122.330 121.223 0.134 0.000 2.513 4 L HA 0.825 5.160 4.340 -0.009 0.000 0.261 4 L C -1.340 175.600 176.870 0.116 0.000 0.945 4 L CA 0.191 55.138 54.840 0.178 0.000 0.848 4 L CB 2.071 44.303 42.059 0.288 0.000 1.334 4 L HN 0.925 nan 8.230 nan 0.000 0.407 5 S N 3.571 119.315 115.700 0.073 0.000 2.541 5 S HA 0.920 5.384 4.470 -0.009 0.000 0.271 5 S C -1.501 173.072 174.600 -0.046 0.000 1.133 5 S CA -0.408 57.739 58.200 -0.089 0.000 0.876 5 S CB 1.677 64.820 63.200 -0.095 0.000 1.105 5 S HN 0.634 nan 8.310 nan 0.000 0.470 6 F N -1.256 118.567 119.950 -0.211 0.000 2.665 6 F HA 0.881 5.402 4.527 -0.009 0.000 0.308 6 F C -0.364 175.209 175.800 -0.378 0.000 1.112 6 F CA -0.960 56.816 58.000 -0.373 0.000 0.972 6 F CB 0.988 39.584 39.000 -0.674 0.000 1.295 6 F HN 0.699 nan 8.300 nan 0.000 0.440 7 G N 1.560 110.252 108.800 -0.181 0.000 2.707 7 G HA2 0.619 4.573 3.960 -0.009 0.000 0.299 7 G HA3 0.619 4.573 3.960 -0.009 0.000 0.299 7 G C -2.309 172.425 174.900 -0.277 0.000 1.442 7 G CA -0.713 44.292 45.100 -0.158 0.000 1.009 7 G HN 0.521 nan 8.290 nan 0.000 0.515 8 F N 2.999 122.909 119.950 -0.066 0.000 2.359 8 F HA 0.350 4.872 4.527 -0.009 0.000 0.370 8 F C -1.622 174.030 175.800 -0.246 0.000 1.077 8 F CA -2.113 55.740 58.000 -0.246 0.000 1.136 8 F CB 2.661 41.315 39.000 -0.577 0.000 1.387 8 F HN 0.307 nan 8.300 nan 0.000 0.468 9 P HA -0.064 nan 4.420 nan 0.000 0.218 9 P C 0.323 177.614 177.300 -0.015 0.000 1.149 9 P CA 1.319 64.420 63.100 0.002 0.000 0.817 9 P CB 0.253 31.951 31.700 -0.002 0.000 0.785 10 T N -5.224 109.282 114.554 -0.080 0.000 2.754 10 T HA 0.545 4.889 4.350 -0.009 0.000 0.296 10 T C -1.246 173.346 174.700 -0.180 0.000 1.205 10 T CA -0.708 61.367 62.100 -0.042 0.000 1.009 10 T CB 0.868 69.776 68.868 0.067 0.000 1.368 10 T HN -0.307 nan 8.240 nan 0.000 0.509 11 F N 1.473 121.545 119.950 0.204 0.000 2.453 11 F HA 0.480 5.001 4.527 -0.010 0.000 0.358 11 F C -2.592 173.314 175.800 0.176 0.000 1.129 11 F CA -2.144 55.986 58.000 0.216 0.000 1.200 11 F CB 1.251 40.338 39.000 0.146 0.000 1.431 11 F HN 0.289 nan 8.300 nan 0.000 0.503 12 P HA 0.042 nan 4.420 nan 0.000 0.269 12 P C 0.765 178.200 177.300 0.225 0.000 1.215 12 P CA 0.094 63.321 63.100 0.211 0.000 0.780 12 P CB 0.834 32.631 31.700 0.163 0.000 0.898 13 S N -0.624 115.168 115.700 0.154 0.000 2.547 13 S HA -0.107 4.358 4.470 -0.009 0.000 0.235 13 S C 0.835 175.509 174.600 0.122 0.000 0.980 13 S CA 0.615 58.886 58.200 0.120 0.000 0.941 13 S CB -0.701 62.536 63.200 0.062 0.000 0.763 13 S HN 0.417 nan 8.310 nan 0.000 0.532 14 D N 2.369 122.852 120.400 0.138 0.000 2.631 14 D HA 0.187 4.821 4.640 -0.009 0.000 0.227 14 D C -0.429 175.977 176.300 0.177 0.000 1.146 14 D CA -0.145 53.931 54.000 0.126 0.000 1.009 14 D CB -0.106 40.754 40.800 0.099 0.000 1.057 14 D HN 0.208 nan 8.370 nan 0.000 0.509 15 Q N 1.661 121.593 119.800 0.220 0.000 2.274 15 Q HA 0.314 4.648 4.340 -0.009 0.000 0.260 15 Q C 0.574 176.700 176.000 0.210 0.000 0.974 15 Q CA -0.531 55.441 55.803 0.282 0.000 0.876 15 Q CB 2.254 31.245 28.738 0.423 0.000 1.297 15 Q HN 0.207 nan 8.270 nan 0.000 0.446 16 K N 0.725 121.222 120.400 0.161 0.000 2.474 16 K HA 0.202 4.517 4.320 -0.009 0.000 0.204 16 K C 0.265 176.869 176.600 0.006 0.000 1.220 16 K CA 0.167 56.502 56.287 0.079 0.000 0.966 16 K CB 0.837 33.365 32.500 0.047 0.000 1.049 16 K HN 0.394 nan 8.250 nan 0.000 0.554 17 N N 0.926 119.624 118.700 -0.003 0.000 2.238 17 N HA 0.166 4.901 4.740 -0.009 0.000 0.222 17 N C -0.240 175.094 175.510 -0.293 0.000 1.133 17 N CA 0.090 53.000 53.050 -0.233 0.000 0.854 17 N CB 1.093 39.357 38.487 -0.372 0.000 1.041 17 N HN 0.065 nan 8.380 nan 0.000 0.510 18 L N 1.187 122.322 121.223 -0.147 0.000 2.322 18 L HA 0.532 4.867 4.340 -0.009 0.000 0.281 18 L C -0.048 176.562 176.870 -0.432 0.000 1.014 18 L CA -0.631 54.012 54.840 -0.327 0.000 0.815 18 L CB 2.156 43.904 42.059 -0.519 0.000 1.247 18 L HN -0.182 nan 8.230 nan 0.000 0.421 19 I N 3.093 123.428 120.570 -0.391 0.000 2.297 19 I HA 0.241 4.406 4.170 -0.009 0.000 0.291 19 I C -0.696 175.230 176.117 -0.318 0.000 1.033 19 I CA -0.196 60.957 61.300 -0.245 0.000 1.253 19 I CB 0.630 38.541 38.000 -0.148 0.000 1.396 19 I HN 0.330 nan 8.210 nan 0.000 0.476 20 F N 5.169 125.101 119.950 -0.029 0.000 2.408 20 F HA 0.433 4.954 4.527 -0.009 0.000 0.344 20 F C 0.437 176.219 175.800 -0.031 0.000 1.112 20 F CA -0.343 57.637 58.000 -0.033 0.000 1.096 20 F CB 1.006 39.985 39.000 -0.035 0.000 1.129 20 F HN 0.386 nan 8.300 nan 0.000 0.486 21 Q N 1.564 121.443 119.800 0.130 0.000 2.394 21 Q HA 0.618 4.952 4.340 -0.009 0.000 0.273 21 Q C 0.437 176.464 176.000 0.046 0.000 1.089 21 Q CA -0.574 55.267 55.803 0.063 0.000 0.812 21 Q CB 2.552 31.304 28.738 0.023 0.000 1.353 21 Q HN 0.897 nan 8.270 nan 0.000 0.438 22 G N 2.183 110.994 108.800 0.019 0.000 2.556 22 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.283 22 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.283 22 G C -0.139 174.764 174.900 0.004 0.000 1.177 22 G CA 0.297 45.398 45.100 0.000 0.000 0.978 22 G HN 0.744 nan 8.290 nan 0.000 0.554 23 D N 2.046 122.444 120.400 -0.003 0.000 2.340 23 D HA 0.440 5.075 4.640 -0.009 0.000 0.217 23 D C 1.331 177.631 176.300 -0.001 0.000 1.081 23 D CA 0.794 54.788 54.000 -0.009 0.000 0.842 23 D CB 0.044 40.835 40.800 -0.015 0.000 0.934 23 D HN 0.836 nan 8.370 nan 0.000 0.511 24 A N 1.526 124.368 122.820 0.038 0.000 2.477 24 A HA 0.331 4.646 4.320 -0.009 0.000 0.246 24 A C 0.461 178.067 177.584 0.038 0.000 1.078 24 A CA 0.169 52.254 52.037 0.080 0.000 0.770 24 A CB 0.212 19.312 19.000 0.167 0.000 1.011 24 A HN 0.240 nan 8.150 nan 0.000 0.494 25 Q N 1.288 121.073 119.800 -0.025 0.000 2.633 25 Q HA 0.568 4.902 4.340 -0.009 0.000 0.289 25 Q C -1.516 174.424 176.000 -0.100 0.000 0.940 25 Q CA -1.049 54.627 55.803 -0.212 0.000 0.785 25 Q CB 0.767 29.379 28.738 -0.211 0.000 1.467 25 Q HN 0.416 nan 8.270 nan 0.000 0.401 26 I N 1.500 121.990 120.570 -0.133 0.000 2.428 26 I HA 0.410 4.574 4.170 -0.009 0.000 0.289 26 I C -0.631 175.482 176.117 -0.006 0.000 1.019 26 I CA -0.305 60.990 61.300 -0.008 0.000 1.351 26 I CB 0.928 38.964 38.000 0.061 0.000 1.412 26 I HN 0.588 nan 8.210 nan 0.000 0.513 27 K N 4.602 125.020 120.400 0.030 0.000 2.588 27 K HA 0.315 4.629 4.320 -0.009 0.000 0.250 27 K C -0.341 176.294 176.600 0.059 0.000 0.972 27 K CA -0.960 55.345 56.287 0.031 0.000 0.821 27 K CB 1.564 34.072 32.500 0.014 0.000 1.249 27 K HN 0.735 nan 8.250 nan 0.000 0.442 28 N N 1.895 120.633 118.700 0.062 0.000 2.756 28 N HA -0.195 4.540 4.740 -0.009 0.000 0.248 28 N C -0.574 174.999 175.510 0.106 0.000 1.062 28 N CA 1.049 54.143 53.050 0.073 0.000 0.696 28 N CB -1.313 37.212 38.487 0.063 0.000 0.946 28 N HN 0.949 nan 8.380 nan 0.000 0.548 29 N N -2.517 116.262 118.700 0.132 0.000 2.714 29 N HA -0.203 4.531 4.740 -0.009 0.000 0.250 29 N C -0.264 175.406 175.510 0.266 0.000 1.117 29 N CA 1.493 54.657 53.050 0.190 0.000 0.719 29 N CB -0.921 37.656 38.487 0.150 0.000 1.081 29 N HN 0.846 nan 8.380 nan 0.000 0.557 30 A N -1.446 121.509 122.820 0.225 0.000 2.556 30 A HA 0.760 5.075 4.320 -0.009 0.000 0.294 30 A C -0.612 176.998 177.584 0.043 0.000 1.091 30 A CA -0.579 51.586 52.037 0.213 0.000 0.704 30 A CB 1.585 20.674 19.000 0.149 0.000 1.300 30 A HN 0.055 nan 8.150 nan 0.000 0.406 31 V N 2.583 122.393 119.914 -0.174 0.000 2.364 31 V HA 0.274 4.389 4.120 -0.009 0.000 0.272 31 V C -0.448 175.573 176.094 -0.121 0.000 1.036 31 V CA -0.428 61.723 62.300 -0.248 0.000 0.880 31 V CB 1.148 32.617 31.823 -0.592 0.000 0.991 31 V HN 0.769 nan 8.190 nan 0.000 0.460 32 Q N 4.948 124.721 119.800 -0.045 0.000 2.441 32 Q HA 0.356 4.691 4.340 -0.009 0.000 0.234 32 Q C 0.907 176.906 176.000 -0.001 0.000 1.078 32 Q CA -0.099 55.702 55.803 -0.004 0.000 0.907 32 Q CB 1.393 30.137 28.738 0.010 0.000 1.269 32 Q HN 0.702 nan 8.270 nan 0.000 0.502 33 L N 0.802 122.023 121.223 -0.003 0.000 2.046 33 L HA -0.121 4.213 4.340 -0.009 0.000 0.208 33 L C 1.181 178.055 176.870 0.007 0.000 1.077 33 L CA 1.217 56.050 54.840 -0.012 0.000 0.747 33 L CB -0.288 41.742 42.059 -0.048 0.000 0.896 33 L HN 0.462 nan 8.230 nan 0.000 0.432 34 T N -2.529 112.063 114.554 0.063 0.000 2.925 34 T HA 0.278 4.623 4.350 -0.009 0.000 0.285 34 T C -0.237 174.497 174.700 0.055 0.000 1.021 34 T CA -0.918 61.224 62.100 0.070 0.000 1.042 34 T CB 2.270 71.247 68.868 0.181 0.000 1.037 34 T HN -0.037 nan 8.240 nan 0.000 0.481 35 K N 1.218 121.634 120.400 0.026 0.000 2.436 35 K HA 0.326 4.641 4.320 -0.009 0.000 0.275 35 K C -0.041 176.561 176.600 0.003 0.000 0.999 35 K CA -0.192 56.096 56.287 0.003 0.000 0.980 35 K CB 0.151 32.640 32.500 -0.018 0.000 0.919 35 K HN 0.940 nan 8.250 nan 0.000 0.484 36 T N 0.268 114.818 114.554 -0.007 0.000 2.906 36 T HA 0.300 4.645 4.350 -0.009 0.000 0.295 36 T C -0.583 174.102 174.700 -0.025 0.000 1.075 36 T CA -1.100 60.994 62.100 -0.010 0.000 1.005 36 T CB 1.408 70.281 68.868 0.009 0.000 1.136 36 T HN 0.657 nan 8.240 nan 0.000 0.498 37 D N 0.831 121.212 120.400 -0.031 0.000 2.440 37 D HA 0.343 4.978 4.640 -0.009 0.000 0.269 37 D C 1.446 177.734 176.300 -0.019 0.000 1.249 37 D CA -0.545 53.436 54.000 -0.032 0.000 1.055 37 D CB -0.174 40.601 40.800 -0.041 0.000 1.104 37 D HN 0.351 nan 8.370 nan 0.000 0.561 38 S N -1.246 114.443 115.700 -0.019 0.000 2.368 38 S HA -0.267 4.197 4.470 -0.009 0.000 0.226 38 S C 1.630 176.226 174.600 -0.006 0.000 1.044 38 S CA 1.720 59.913 58.200 -0.012 0.000 1.062 38 S CB -1.119 62.073 63.200 -0.012 0.000 0.931 38 S HN 0.657 nan 8.310 nan 0.000 0.440 39 N N 0.333 119.031 118.700 -0.004 0.000 2.515 39 N HA 0.299 5.034 4.740 -0.009 0.000 0.191 39 N C 1.184 176.698 175.510 0.008 0.000 1.182 39 N CA 0.727 53.779 53.050 0.003 0.000 0.879 39 N CB -0.309 38.181 38.487 0.004 0.000 0.984 39 N HN 0.775 nan 8.380 nan 0.000 0.453 40 G N -0.451 108.352 108.800 0.006 0.000 2.141 40 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.242 40 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.242 40 G C -0.415 174.497 174.900 0.019 0.000 0.982 40 G CA 0.045 45.152 45.100 0.013 0.000 0.662 40 G HN 0.653 nan 8.290 nan 0.000 0.527 41 N N 2.179 120.887 118.700 0.014 0.000 2.518 41 N HA 0.449 5.184 4.740 -0.009 0.000 0.283 41 N C -2.301 173.218 175.510 0.014 0.000 1.119 41 N CA -1.406 51.660 53.050 0.027 0.000 0.983 41 N CB 1.598 40.101 38.487 0.027 0.000 1.139 41 N HN 0.131 nan 8.380 nan 0.000 0.465 42 P HA -0.015 nan 4.420 nan 0.000 0.269 42 P C -0.590 176.627 177.300 -0.139 0.000 1.209 42 P CA -0.083 63.056 63.100 0.065 0.000 0.776 42 P CB 0.939 32.771 31.700 0.221 0.000 0.876 43 V N -1.256 118.545 119.914 -0.188 0.000 3.074 43 V HA 0.881 4.996 4.120 -0.009 0.000 0.314 43 V C -0.129 175.785 176.094 -0.301 0.000 1.117 43 V CA -1.324 60.737 62.300 -0.398 0.000 1.014 43 V CB 1.264 32.958 31.823 -0.214 0.000 1.057 43 V HN 0.719 nan 8.190 nan 0.000 0.438 44 A N 0.864 123.481 122.820 -0.340 0.000 2.259 44 A HA 0.676 4.991 4.320 -0.009 0.000 0.278 44 A C 0.802 178.361 177.584 -0.042 0.000 1.107 44 A CA 0.235 52.225 52.037 -0.078 0.000 0.828 44 A CB -0.010 18.974 19.000 -0.027 0.000 1.111 44 A HN 2.188 nan 8.150 nan 0.000 0.498 45 S N -0.753 114.945 115.700 -0.004 0.000 3.436 45 S HA -0.105 4.359 4.470 -0.009 0.000 0.393 45 S C -0.044 174.546 174.600 -0.017 0.000 0.914 45 S CA 1.128 59.320 58.200 -0.012 0.000 1.317 45 S CB -1.579 61.609 63.200 -0.020 0.000 0.920 45 S HN 1.613 nan 8.310 nan 0.000 0.564 46 T N 0.553 115.103 114.554 -0.007 0.000 2.933 46 T HA 0.660 5.004 4.350 -0.009 0.000 0.305 46 T C -0.866 173.820 174.700 -0.024 0.000 1.092 46 T CA -0.456 61.636 62.100 -0.013 0.000 1.008 46 T CB 1.561 70.428 68.868 -0.002 0.000 1.102 46 T HN 0.290 nan 8.240 nan 0.000 0.469 47 V N 2.607 122.500 119.914 -0.036 0.000 2.841 47 V HA 0.953 5.067 4.120 -0.009 0.000 0.310 47 V C 0.397 176.461 176.094 -0.051 0.000 1.090 47 V CA -0.525 61.739 62.300 -0.060 0.000 0.930 47 V CB 2.004 33.789 31.823 -0.063 0.000 1.014 47 V HN 1.227 nan 8.190 nan 0.000 0.425 48 G N 3.171 111.932 108.800 -0.065 0.000 2.733 48 G HA2 0.812 4.767 3.960 -0.009 0.000 0.297 48 G HA3 0.812 4.767 3.960 -0.009 0.000 0.297 48 G C -1.549 173.329 174.900 -0.038 0.000 1.422 48 G CA -0.804 44.276 45.100 -0.033 0.000 0.942 48 G HN 0.606 nan 8.290 nan 0.000 0.510 49 R N -0.050 120.450 120.500 0.001 0.000 2.680 49 R HA 0.658 4.993 4.340 -0.009 0.000 0.269 49 R C -0.954 175.355 176.300 0.015 0.000 1.026 49 R CA -0.917 55.200 56.100 0.028 0.000 0.889 49 R CB 2.502 32.832 30.300 0.051 0.000 1.241 49 R HN 0.746 nan 8.270 nan 0.000 0.463 50 I N -1.188 119.371 120.570 -0.018 0.000 2.769 50 I HA 0.669 4.834 4.170 -0.009 0.000 0.298 50 I C -1.343 174.702 176.117 -0.121 0.000 1.128 50 I CA -1.185 60.020 61.300 -0.158 0.000 1.031 50 I CB 2.250 40.072 38.000 -0.297 0.000 1.235 50 I HN 0.384 nan 8.210 nan 0.000 0.423 51 L N 4.077 125.213 121.223 -0.146 0.000 2.422 51 L HA 0.493 4.828 4.340 -0.009 0.000 0.264 51 L C -1.023 175.842 176.870 -0.008 0.000 0.984 51 L CA -0.612 54.173 54.840 -0.092 0.000 0.819 51 L CB 2.586 44.567 42.059 -0.130 0.000 1.330 51 L HN 0.558 nan 8.230 nan 0.000 0.410 52 F N 1.053 120.975 119.950 -0.048 0.000 2.443 52 F HA 0.123 4.645 4.527 -0.009 0.000 0.353 52 F C 1.542 177.247 175.800 -0.159 0.000 1.101 52 F CA 0.309 58.215 58.000 -0.157 0.000 1.226 52 F CB 1.552 40.314 39.000 -0.397 0.000 1.140 52 F HN 0.668 nan 8.300 nan 0.000 0.557 53 S N 4.538 119.789 115.700 -0.749 0.000 2.359 53 S HA -0.070 4.394 4.470 -0.009 0.000 0.224 53 S C 1.118 175.505 174.600 -0.355 0.000 1.035 53 S CA 0.483 58.387 58.200 -0.493 0.000 1.018 53 S CB -0.942 61.967 63.200 -0.485 0.000 0.876 53 S HN 0.867 nan 8.310 nan 0.000 0.448 54 A N 2.301 124.848 122.820 -0.455 0.000 2.520 54 A HA 0.305 4.620 4.320 -0.009 0.000 0.245 54 A C 0.304 177.965 177.584 0.129 0.000 1.072 54 A CA -0.321 51.688 52.037 -0.047 0.000 0.761 54 A CB -0.083 19.023 19.000 0.176 0.000 1.004 54 A HN 0.647 nan 8.150 nan 0.000 0.499 55 Q N 0.872 120.749 119.800 0.130 0.000 2.327 55 Q HA 0.410 4.745 4.340 -0.009 0.000 0.254 55 Q C -0.647 175.595 176.000 0.404 0.000 0.952 55 Q CA -0.335 55.606 55.803 0.230 0.000 0.884 55 Q CB 1.375 30.230 28.738 0.195 0.000 1.224 55 Q HN 0.538 nan 8.270 nan 0.000 0.422 56 V N 1.878 121.989 119.914 0.328 0.000 2.427 56 V HA 0.097 4.212 4.120 -0.009 0.000 0.286 56 V C -0.264 175.908 176.094 0.130 0.000 1.034 56 V CA -0.521 61.939 62.300 0.267 0.000 0.893 56 V CB 1.153 33.085 31.823 0.181 0.000 0.982 56 V HN 0.744 nan 8.190 nan 0.000 0.452 57 H N 4.029 122.933 119.070 -0.276 0.000 3.008 57 H HA 0.183 4.735 4.556 -0.007 0.000 0.268 57 H C 0.792 175.926 175.328 -0.325 0.000 1.323 57 H CA -0.688 54.852 56.048 -0.847 0.000 1.401 57 H CB 0.971 30.038 29.762 -1.158 0.000 1.556 57 H HN 0.632 nan 8.280 nan 0.000 0.502 58 L N 6.763 127.953 121.223 -0.055 0.000 2.109 58 L HA -0.002 4.332 4.340 -0.009 0.000 0.207 58 L C -0.049 176.950 176.870 0.214 0.000 1.086 58 L CA 0.957 55.885 54.840 0.147 0.000 0.760 58 L CB 0.062 42.279 42.059 0.263 0.000 0.910 58 L HN 0.609 nan 8.230 nan 0.000 0.437 59 W N -1.226 119.966 121.300 -0.181 0.000 3.248 59 W HA 0.465 5.122 4.660 -0.005 0.000 0.311 59 W C -1.165 175.186 176.519 -0.281 0.000 1.258 59 W CA -1.045 56.184 57.345 -0.195 0.000 1.191 59 W CB 0.496 29.927 29.460 -0.048 0.000 1.389 59 W HN -0.082 nan 8.180 nan 0.000 0.561 60 E N 2.668 122.799 120.200 -0.115 0.000 2.182 60 E HA 0.159 4.504 4.350 -0.009 0.000 0.258 60 E C 0.782 177.432 176.600 0.082 0.000 0.879 60 E CA -0.309 56.000 56.400 -0.152 0.000 0.754 60 E CB 2.266 31.829 29.700 -0.228 0.000 1.162 60 E HN 0.542 nan 8.360 nan 0.000 0.419 61 K N 2.244 122.679 120.400 0.057 0.000 2.032 61 K HA -0.178 4.137 4.320 -0.009 0.000 0.209 61 K C 1.822 178.503 176.600 0.135 0.000 1.048 61 K CA 2.155 58.563 56.287 0.202 0.000 0.927 61 K CB -0.009 32.578 32.500 0.145 0.000 0.712 61 K HN 0.525 nan 8.250 nan 0.000 0.441 62 S N 0.378 116.130 115.700 0.086 0.000 2.359 62 S HA -0.180 4.285 4.470 -0.009 0.000 0.224 62 S C 2.066 176.706 174.600 0.066 0.000 1.035 62 S CA 1.782 60.026 58.200 0.073 0.000 1.018 62 S CB -0.713 62.526 63.200 0.064 0.000 0.876 62 S HN 0.470 nan 8.310 nan 0.000 0.448 63 S N 0.728 116.464 115.700 0.060 0.000 2.562 63 S HA 0.421 4.886 4.470 -0.009 0.000 0.221 63 S C 1.263 175.895 174.600 0.052 0.000 0.975 63 S CA 0.967 59.194 58.200 0.046 0.000 0.918 63 S CB -1.016 62.202 63.200 0.029 0.000 0.772 63 S HN 1.734 nan 8.310 nan 0.000 0.531 64 S N 0.362 116.111 115.700 0.082 0.000 3.698 64 S HA -0.203 4.262 4.470 -0.009 0.000 0.338 64 S C 0.216 174.861 174.600 0.075 0.000 1.089 64 S CA 0.915 59.170 58.200 0.092 0.000 0.991 64 S CB -2.112 61.124 63.200 0.062 0.000 0.909 64 S HN 0.754 nan 8.310 nan 0.000 0.485 65 R N -0.390 120.154 120.500 0.073 0.000 2.604 65 R HA 0.782 5.116 4.340 -0.009 0.000 0.287 65 R C -0.476 175.878 176.300 0.089 0.000 0.970 65 R CA -0.807 55.321 56.100 0.046 0.000 0.946 65 R CB 1.815 32.111 30.300 -0.006 0.000 1.127 65 R HN 0.228 nan 8.270 nan 0.000 0.473 66 V N 1.436 121.401 119.914 0.086 0.000 2.656 66 V HA 0.487 4.601 4.120 -0.009 0.000 0.307 66 V C -0.127 176.049 176.094 0.136 0.000 1.051 66 V CA -1.048 61.346 62.300 0.156 0.000 0.893 66 V CB 1.842 33.763 31.823 0.164 0.000 0.999 66 V HN 0.952 nan 8.190 nan 0.000 0.426 67 A N 3.806 126.742 122.820 0.192 0.000 2.371 67 A HA 0.563 4.877 4.320 -0.009 0.000 0.257 67 A C 0.218 177.965 177.584 0.273 0.000 1.089 67 A CA -0.351 51.802 52.037 0.194 0.000 0.794 67 A CB 0.179 19.311 19.000 0.220 0.000 1.029 67 A HN 0.956 nan 8.150 nan 0.000 0.488 68 N N 0.601 119.388 118.700 0.144 0.000 2.405 68 N HA 0.660 5.394 4.740 -0.009 0.000 0.299 68 N C -1.108 174.473 175.510 0.118 0.000 1.075 68 N CA -0.273 52.798 53.050 0.036 0.000 0.884 68 N CB 1.459 39.897 38.487 -0.082 0.000 1.194 68 N HN 0.570 nan 8.380 nan 0.000 0.491 69 F N -0.948 119.049 119.950 0.077 0.000 2.626 69 F HA 0.559 5.081 4.527 -0.008 0.000 0.311 69 F C -1.079 174.646 175.800 -0.126 0.000 1.088 69 F CA -1.025 56.914 58.000 -0.102 0.000 0.949 69 F CB 1.585 40.548 39.000 -0.062 0.000 1.322 69 F HN 0.554 nan 8.300 nan 0.000 0.461 70 Q N 1.823 121.620 119.800 -0.004 0.000 2.263 70 Q HA 0.526 4.860 4.340 -0.009 0.000 0.266 70 Q C -1.975 173.972 176.000 -0.089 0.000 1.002 70 Q CA -0.527 55.270 55.803 -0.010 0.000 0.790 70 Q CB 2.147 30.831 28.738 -0.091 0.000 1.272 70 Q HN 0.965 nan 8.270 nan 0.000 0.435 71 S N 3.494 119.268 115.700 0.123 0.000 2.596 71 S HA 0.351 4.816 4.470 -0.009 0.000 0.318 71 S C -1.348 173.389 174.600 0.228 0.000 1.097 71 S CA -0.420 57.923 58.200 0.239 0.000 1.080 71 S CB 1.390 64.680 63.200 0.150 0.000 0.991 71 S HN 0.686 nan 8.310 nan 0.000 0.471 72 Q N 4.317 124.297 119.800 0.299 0.000 2.316 72 Q HA 0.704 5.038 4.340 -0.009 0.000 0.264 72 Q C -1.354 174.914 176.000 0.446 0.000 0.987 72 Q CA -0.753 55.159 55.803 0.181 0.000 0.852 72 Q CB 0.901 29.691 28.738 0.085 0.000 1.287 72 Q HN 0.714 nan 8.270 nan 0.000 0.448 73 F N -0.175 119.930 119.950 0.258 0.000 2.773 73 F HA 0.729 5.250 4.527 -0.009 0.000 0.314 73 F C -1.495 174.399 175.800 0.156 0.000 1.160 73 F CA -0.958 57.206 58.000 0.272 0.000 0.920 73 F CB 1.070 40.250 39.000 0.300 0.000 1.323 73 F HN 0.389 nan 8.300 nan 0.000 0.457 74 S N 1.079 117.015 115.700 0.393 0.000 2.549 74 S HA 0.913 5.378 4.470 -0.009 0.000 0.280 74 S C -1.344 173.434 174.600 0.296 0.000 1.109 74 S CA -0.608 57.707 58.200 0.191 0.000 0.905 74 S CB 2.076 65.320 63.200 0.074 0.000 1.081 74 S HN 1.493 nan 8.310 nan 0.000 0.477 75 F N -0.662 119.339 119.950 0.086 0.000 2.685 75 F HA 0.927 5.449 4.527 -0.009 0.000 0.315 75 F C -0.778 175.072 175.800 0.083 0.000 1.126 75 F CA -0.719 57.314 58.000 0.055 0.000 0.950 75 F CB 1.286 40.288 39.000 0.004 0.000 1.360 75 F HN 0.863 nan 8.300 nan 0.000 0.469 76 S N 1.083 116.929 115.700 0.243 0.000 2.546 76 S HA 0.854 5.318 4.470 -0.009 0.000 0.274 76 S C -1.669 173.087 174.600 0.260 0.000 1.121 76 S CA -0.865 57.433 58.200 0.162 0.000 0.887 76 S CB 1.788 65.049 63.200 0.101 0.000 1.094 76 S HN 0.875 nan 8.310 nan 0.000 0.474 77 L N 1.184 122.538 121.223 0.217 0.000 2.365 77 L HA 0.904 5.239 4.340 -0.009 0.000 0.273 77 L C -0.016 176.892 176.870 0.064 0.000 1.000 77 L CA -0.743 54.176 54.840 0.131 0.000 0.819 77 L CB 1.864 44.038 42.059 0.191 0.000 1.284 77 L HN 0.999 nan 8.230 nan 0.000 0.418 78 K N 1.069 121.480 120.400 0.019 0.000 2.468 78 K HA 0.831 5.146 4.320 -0.009 0.000 0.252 78 K C -1.047 175.562 176.600 0.014 0.000 0.932 78 K CA -0.633 55.667 56.287 0.022 0.000 0.794 78 K CB 2.212 34.732 32.500 0.034 0.000 1.241 78 K HN 0.540 nan 8.250 nan 0.000 0.428 79 S N 1.926 117.633 115.700 0.012 0.000 2.543 79 S HA 0.613 5.077 4.470 -0.009 0.000 0.273 79 S C -2.286 172.318 174.600 0.005 0.000 1.152 79 S CA -0.727 57.479 58.200 0.011 0.000 0.910 79 S CB 1.935 65.106 63.200 -0.049 0.000 1.105 79 S HN 0.423 nan 8.310 nan 0.000 0.465 80 P HA 0.064 nan 4.420 nan 0.000 0.220 80 P C 0.521 177.815 177.300 -0.009 0.000 1.148 80 P CA 0.688 63.808 63.100 0.032 0.000 0.803 80 P CB 0.099 31.851 31.700 0.088 0.000 0.782 81 L N -1.850 119.332 121.223 -0.068 0.000 2.636 81 L HA 0.209 4.543 4.340 -0.009 0.000 0.163 81 L C 2.133 178.966 176.870 -0.060 0.000 1.052 81 L CA 1.000 55.782 54.840 -0.098 0.000 1.170 81 L CB -0.900 41.028 42.059 -0.218 0.000 1.864 81 L HN -0.110 nan 8.230 nan 0.000 0.472 82 S N -0.515 115.150 115.700 -0.057 0.000 3.019 82 S HA 0.067 4.531 4.470 -0.009 0.000 0.258 82 S C 0.717 175.306 174.600 -0.018 0.000 1.082 82 S CA -0.291 57.891 58.200 -0.030 0.000 0.836 82 S CB 0.093 63.281 63.200 -0.020 0.000 0.834 82 S HN 0.690 nan 8.310 nan 0.000 0.457 83 N N 2.343 121.033 118.700 -0.016 0.000 3.105 83 N HA 0.371 5.106 4.740 -0.009 0.000 0.256 83 N C 0.207 175.741 175.510 0.041 0.000 1.174 83 N CA -0.049 53.021 53.050 0.033 0.000 1.030 83 N CB 0.397 38.911 38.487 0.044 0.000 1.305 83 N HN 0.286 nan 8.380 nan 0.000 0.509 84 G N 0.118 108.927 108.800 0.014 0.000 2.527 84 G HA2 0.536 4.490 3.960 -0.009 0.000 0.248 84 G HA3 0.536 4.490 3.960 -0.009 0.000 0.248 84 G C -0.608 174.347 174.900 0.091 0.000 1.231 84 G CA -0.352 44.735 45.100 -0.022 0.000 0.838 84 G HN 0.703 nan 8.290 nan 0.000 0.570 85 A N 0.566 123.411 122.820 0.042 0.000 2.527 85 A HA 0.712 5.027 4.320 -0.009 0.000 0.293 85 A C 0.148 177.869 177.584 0.229 0.000 1.117 85 A CA -0.579 51.522 52.037 0.106 0.000 0.723 85 A CB 1.546 20.401 19.000 -0.241 0.000 1.313 85 A HN 0.527 nan 8.150 nan 0.000 0.411 86 D N -0.473 120.102 120.400 0.290 0.000 2.454 86 D HA 0.393 5.028 4.640 -0.009 0.000 0.214 86 D C 0.679 177.172 176.300 0.322 0.000 1.088 86 D CA 1.469 55.613 54.000 0.241 0.000 0.855 86 D CB 1.233 42.115 40.800 0.138 0.000 1.025 86 D HN 1.165 nan 8.370 nan 0.000 0.502 87 G N 1.073 110.126 108.800 0.423 0.000 2.351 87 G HA2 0.091 4.046 3.960 -0.009 0.000 0.353 87 G HA3 0.091 4.046 3.960 -0.009 0.000 0.353 87 G C -1.830 173.145 174.900 0.124 0.000 1.358 87 G CA -0.785 44.531 45.100 0.359 0.000 0.995 87 G HN 0.094 nan 8.290 nan 0.000 0.611 88 I N 0.087 120.729 120.570 0.120 0.000 2.646 88 I HA 0.852 5.016 4.170 -0.009 0.000 0.299 88 I C -0.094 176.049 176.117 0.044 0.000 1.036 88 I CA -0.933 60.331 61.300 -0.060 0.000 1.074 88 I CB 1.901 39.727 38.000 -0.289 0.000 1.258 88 I HN 1.568 nan 8.210 nan 0.000 0.430 89 A N 5.808 128.656 122.820 0.047 0.000 2.486 89 A HA 0.596 4.911 4.320 -0.009 0.000 0.300 89 A C -1.675 175.985 177.584 0.125 0.000 1.048 89 A CA -0.424 51.695 52.037 0.136 0.000 0.696 89 A CB 1.206 20.227 19.000 0.035 0.000 1.278 89 A HN 0.629 nan 8.150 nan 0.000 0.405 90 F N 3.572 123.499 119.950 -0.038 0.000 2.404 90 F HA 0.744 5.265 4.527 -0.010 0.000 0.345 90 F C -0.817 174.925 175.800 -0.098 0.000 1.110 90 F CA -1.358 56.378 58.000 -0.439 0.000 1.130 90 F CB 0.593 39.369 39.000 -0.372 0.000 1.129 90 F HN 0.570 nan 8.300 nan 0.000 0.500 91 F N 5.230 124.453 119.950 -1.212 0.000 2.643 91 F HA 0.826 5.349 4.527 -0.007 0.000 0.314 91 F C -1.931 173.319 175.800 -0.918 0.000 1.096 91 F CA -2.150 55.322 58.000 -0.880 0.000 0.953 91 F CB 1.011 39.714 39.000 -0.494 0.000 1.345 91 F HN 0.267 nan 8.300 nan 0.000 0.468 92 I N 1.898 122.144 120.570 -0.540 0.000 2.498 92 I HA 0.844 5.009 4.170 -0.009 0.000 0.290 92 I C -0.478 175.530 176.117 -0.182 0.000 1.032 92 I CA -0.919 60.105 61.300 -0.459 0.000 1.073 92 I CB 1.643 39.446 38.000 -0.330 0.000 1.251 92 I HN 1.072 nan 8.210 nan 0.000 0.426 93 A N 6.325 129.051 122.820 -0.157 0.000 2.581 93 A HA 0.843 5.158 4.320 -0.009 0.000 0.290 93 A C -3.016 174.552 177.584 -0.027 0.000 1.119 93 A CA -1.532 50.485 52.037 -0.033 0.000 0.670 93 A CB 1.359 20.402 19.000 0.072 0.000 1.280 93 A HN 0.387 nan 8.150 nan 0.000 0.425 94 P HA 0.166 nan 4.420 nan 0.000 0.266 94 P C -1.982 175.315 177.300 -0.004 0.000 1.193 94 P CA -0.515 62.594 63.100 0.015 0.000 0.770 94 P CB 0.262 31.970 31.700 0.013 0.000 0.836 95 P HA -0.200 nan 4.420 nan 0.000 0.216 95 P C 0.580 177.860 177.300 -0.034 0.000 1.150 95 P CA 1.585 64.674 63.100 -0.018 0.000 0.843 95 P CB -0.233 31.458 31.700 -0.014 0.000 0.787 96 D N -2.438 117.945 120.400 -0.028 0.000 2.325 96 D HA -0.011 4.624 4.640 -0.009 0.000 0.234 96 D C 0.309 176.593 176.300 -0.027 0.000 1.122 96 D CA 0.072 54.053 54.000 -0.032 0.000 0.850 96 D CB -1.352 39.429 40.800 -0.032 0.000 0.921 96 D HN -0.013 nan 8.370 nan 0.000 0.513 97 T N 0.466 115.008 114.554 -0.019 0.000 2.946 97 T HA 0.311 4.656 4.350 -0.009 0.000 0.311 97 T C 0.144 174.836 174.700 -0.015 0.000 1.063 97 T CA 0.365 62.457 62.100 -0.012 0.000 1.139 97 T CB 0.347 69.233 68.868 0.031 0.000 0.994 97 T HN 0.445 nan 8.240 nan 0.000 0.547 98 T N 2.100 116.632 114.554 -0.037 0.000 2.841 98 T HA 0.563 4.907 4.350 -0.009 0.000 0.296 98 T C -0.074 174.581 174.700 -0.074 0.000 1.166 98 T CA -1.002 61.073 62.100 -0.041 0.000 1.007 98 T CB 0.697 69.542 68.868 -0.038 0.000 1.253 98 T HN 0.559 nan 8.240 nan 0.000 0.511 99 I N 2.617 123.143 120.570 -0.072 0.000 2.581 99 I HA 0.203 4.368 4.170 -0.009 0.000 0.285 99 I C -2.022 174.043 176.117 -0.087 0.000 1.129 99 I CA -1.506 59.735 61.300 -0.099 0.000 1.397 99 I CB 0.120 38.074 38.000 -0.077 0.000 1.399 99 I HN 0.471 nan 8.210 nan 0.000 0.537 100 P HA 0.101 nan 4.420 nan 0.000 0.272 100 P C -0.628 176.639 177.300 -0.055 0.000 1.223 100 P CA -0.293 62.759 63.100 -0.079 0.000 0.784 100 P CB 0.555 32.198 31.700 -0.095 0.000 0.923 101 S N 1.343 117.020 115.700 -0.038 0.000 2.533 101 S HA 0.354 4.818 4.470 -0.009 0.000 0.282 101 S C 1.411 176.000 174.600 -0.018 0.000 1.304 101 S CA 0.755 58.939 58.200 -0.026 0.000 1.063 101 S CB -0.307 62.882 63.200 -0.019 0.000 0.881 101 S HN 0.922 nan 8.310 nan 0.000 0.493 102 G N 2.255 111.047 108.800 -0.014 0.000 2.168 102 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.257 102 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.257 102 G C 0.646 175.547 174.900 0.001 0.000 0.997 102 G CA 0.437 45.536 45.100 -0.002 0.000 0.708 102 G HN 1.072 nan 8.290 nan 0.000 0.520 103 S N -0.445 115.245 115.700 -0.017 0.000 2.701 103 S HA 0.508 4.972 4.470 -0.009 0.000 0.220 103 S C 1.485 176.076 174.600 -0.015 0.000 0.954 103 S CA 0.683 58.872 58.200 -0.019 0.000 0.936 103 S CB 0.426 63.589 63.200 -0.062 0.000 0.777 103 S HN 1.465 nan 8.310 nan 0.000 0.518 104 G N 0.595 109.391 108.800 -0.006 0.000 2.631 104 G HA2 0.481 4.436 3.960 -0.009 0.000 0.271 104 G HA3 0.481 4.436 3.960 -0.009 0.000 0.271 104 G C 0.893 175.809 174.900 0.026 0.000 1.302 104 G CA -0.151 44.946 45.100 -0.004 0.000 1.002 104 G HN 1.119 nan 8.290 nan 0.000 0.519 105 G N -0.455 108.356 108.800 0.019 0.000 2.611 105 G HA2 -0.010 3.945 3.960 -0.009 0.000 0.301 105 G HA3 -0.010 3.945 3.960 -0.009 0.000 0.301 105 G C 1.545 176.506 174.900 0.102 0.000 1.233 105 G CA 1.025 46.148 45.100 0.038 0.000 0.993 105 G HN 1.845 nan 8.290 nan 0.000 0.553 106 G N -0.253 108.668 108.800 0.201 0.000 2.586 106 G HA2 0.187 4.141 3.960 -0.009 0.000 0.215 106 G HA3 0.187 4.141 3.960 -0.009 0.000 0.215 106 G C 1.601 176.698 174.900 0.329 0.000 1.128 106 G CA 1.140 46.459 45.100 0.366 0.000 0.774 106 G HN 0.686 nan 8.290 nan 0.000 0.543 107 L N -0.217 121.110 121.223 0.174 0.000 2.591 107 L HA 0.287 4.621 4.340 -0.009 0.000 0.228 107 L C 1.190 178.101 176.870 0.067 0.000 1.133 107 L CA -0.126 54.749 54.840 0.059 0.000 0.880 107 L CB -0.151 41.930 42.059 0.036 0.000 1.033 107 L HN 0.148 nan 8.230 nan 0.000 0.450 108 L N 0.247 121.496 121.223 0.043 0.000 4.312 108 L HA -0.326 4.008 4.340 -0.009 0.000 0.427 108 L C 1.190 177.984 176.870 -0.127 0.000 1.149 108 L CA 0.474 55.294 54.840 -0.033 0.000 0.978 108 L CB -2.442 39.610 42.059 -0.013 0.000 1.963 108 L HN 0.570 nan 8.230 nan 0.000 0.970 109 G N -1.023 107.709 108.800 -0.113 0.000 2.143 109 G HA2 -0.315 3.639 3.960 -0.009 0.000 0.248 109 G HA3 -0.315 3.639 3.960 -0.009 0.000 0.248 109 G C 0.575 175.291 174.900 -0.307 0.000 0.991 109 G CA 0.448 45.441 45.100 -0.179 0.000 0.689 109 G HN 0.413 nan 8.290 nan 0.000 0.522 110 L N -2.186 118.843 121.223 -0.322 0.000 2.577 110 L HA 0.478 4.813 4.340 -0.009 0.000 0.225 110 L C 0.688 177.104 176.870 -0.757 0.000 1.053 110 L CA 0.240 54.693 54.840 -0.644 0.000 0.866 110 L CB 0.182 41.765 42.059 -0.793 0.000 1.132 110 L HN 0.143 nan 8.230 nan 0.000 0.486 111 F N -0.207 119.611 119.950 -0.220 0.000 2.579 111 F HA 0.669 5.191 4.527 -0.008 0.000 0.324 111 F C 0.388 176.100 175.800 -0.148 0.000 1.058 111 F CA -1.206 56.681 58.000 -0.188 0.000 0.944 111 F CB 1.123 39.986 39.000 -0.228 0.000 1.245 111 F HN -0.294 nan 8.300 nan 0.000 0.477 112 A N 2.104 124.967 122.820 0.072 0.000 2.327 112 A HA 0.553 4.868 4.320 -0.009 0.000 0.283 112 A C -2.009 175.587 177.584 0.020 0.000 1.127 112 A CA -1.451 50.599 52.037 0.021 0.000 0.810 112 A CB 0.473 19.475 19.000 0.003 0.000 1.066 112 A HN 0.592 nan 8.150 nan 0.000 0.492 113 P HA -0.187 nan 4.420 nan 0.000 0.215 113 P C 1.665 178.967 177.300 0.004 0.000 1.163 113 P CA 2.247 65.354 63.100 0.013 0.000 0.894 113 P CB 0.154 31.872 31.700 0.030 0.000 0.791 114 G N -1.641 107.164 108.800 0.008 0.000 2.470 114 G HA2 -0.174 3.781 3.960 -0.009 0.000 0.220 114 G HA3 -0.174 3.781 3.960 -0.009 0.000 0.220 114 G C 1.029 175.928 174.900 -0.002 0.000 1.121 114 G CA 1.581 46.684 45.100 0.006 0.000 0.766 114 G HN 0.426 nan 8.290 nan 0.000 0.553 115 T N -3.620 110.932 114.554 -0.003 0.000 3.170 115 T HA 0.584 4.928 4.350 -0.009 0.000 0.288 115 T C 2.031 176.720 174.700 -0.017 0.000 0.992 115 T CA 0.855 62.953 62.100 -0.002 0.000 0.909 115 T CB 0.745 69.623 68.868 0.017 0.000 1.133 115 T HN 0.206 nan 8.240 nan 0.000 0.530 116 A N 2.055 124.830 122.820 -0.075 0.000 2.032 116 A HA -0.124 4.191 4.320 -0.009 0.000 0.221 116 A C 2.074 179.399 177.584 -0.432 0.000 1.165 116 A CA 1.321 53.203 52.037 -0.258 0.000 0.645 116 A CB -0.477 18.282 19.000 -0.402 0.000 0.807 116 A HN 0.643 nan 8.150 nan 0.000 0.453 117 Q N -1.316 118.332 119.800 -0.254 0.000 2.159 117 Q HA 0.141 4.475 4.340 -0.009 0.000 0.217 117 Q C -0.168 175.764 176.000 -0.114 0.000 0.818 117 Q CA -0.253 55.416 55.803 -0.224 0.000 1.008 117 Q CB 0.107 28.752 28.738 -0.156 0.000 1.148 117 Q HN 0.727 nan 8.270 nan 0.000 0.491 118 N N 1.253 119.911 118.700 -0.070 0.000 2.558 118 N HA 0.022 4.756 4.740 -0.009 0.000 0.233 118 N C 1.165 176.671 175.510 -0.006 0.000 1.038 118 N CA 0.009 53.043 53.050 -0.027 0.000 0.934 118 N CB 0.813 39.295 38.487 -0.010 0.000 1.175 118 N HN 0.078 nan 8.380 nan 0.000 0.512 119 T N -0.589 113.959 114.554 -0.011 0.000 2.759 119 T HA -0.217 4.127 4.350 -0.009 0.000 0.269 119 T C 1.829 176.542 174.700 0.022 0.000 1.042 119 T CA 1.655 63.760 62.100 0.008 0.000 1.140 119 T CB -0.370 68.499 68.868 0.001 0.000 0.864 119 T HN 0.460 nan 8.240 nan 0.000 0.455 120 S N 1.022 116.732 115.700 0.016 0.000 2.607 120 S HA 0.479 4.944 4.470 -0.009 0.000 0.224 120 S C 1.817 176.430 174.600 0.021 0.000 0.969 120 S CA 0.117 58.329 58.200 0.020 0.000 0.927 120 S CB -0.295 62.914 63.200 0.016 0.000 0.772 120 S HN 0.746 nan 8.310 nan 0.000 0.533 121 A N 1.031 123.865 122.820 0.023 0.000 2.390 121 A HA 0.413 4.727 4.320 -0.009 0.000 0.232 121 A C 0.396 177.997 177.584 0.028 0.000 1.233 121 A CA -0.564 51.486 52.037 0.022 0.000 0.907 121 A CB 0.135 19.146 19.000 0.019 0.000 0.967 121 A HN 0.449 nan 8.150 nan 0.000 0.512 122 N N -0.209 118.515 118.700 0.040 0.000 2.321 122 N HA 0.411 5.145 4.740 -0.009 0.000 0.290 122 N C -1.250 174.272 175.510 0.021 0.000 1.212 122 N CA -0.352 52.718 53.050 0.033 0.000 0.767 122 N CB 1.341 39.894 38.487 0.109 0.000 1.494 122 N HN 0.199 nan 8.380 nan 0.000 0.479 123 Q N 1.145 120.938 119.800 -0.012 0.000 3.090 123 Q HA 0.474 4.809 4.340 -0.009 0.000 0.241 123 Q C -1.592 174.391 176.000 -0.029 0.000 0.958 123 Q CA -0.337 55.467 55.803 0.001 0.000 0.715 123 Q CB 1.848 30.595 28.738 0.015 0.000 1.298 123 Q HN 0.323 nan 8.270 nan 0.000 0.468 124 V N 2.529 122.428 119.914 -0.025 0.000 3.023 124 V HA 0.564 4.679 4.120 -0.009 0.000 0.294 124 V C -1.914 174.177 176.094 -0.004 0.000 1.324 124 V CA -0.514 61.757 62.300 -0.049 0.000 0.979 124 V CB 2.264 33.965 31.823 -0.203 0.000 1.093 124 V HN 0.567 nan 8.190 nan 0.000 0.434 125 I N 5.578 126.143 120.570 -0.008 0.000 2.418 125 I HA 0.860 5.025 4.170 -0.009 0.000 0.287 125 I C -0.002 176.118 176.117 0.005 0.000 1.008 125 I CA -0.472 60.837 61.300 0.016 0.000 1.104 125 I CB 1.825 39.839 38.000 0.023 0.000 1.264 125 I HN 0.863 nan 8.210 nan 0.000 0.438 126 A N 5.660 128.506 122.820 0.043 0.000 2.498 126 A HA 0.845 5.160 4.320 -0.009 0.000 0.298 126 A C -1.301 176.341 177.584 0.096 0.000 1.075 126 A CA -0.533 51.534 52.037 0.050 0.000 0.714 126 A CB 2.081 21.097 19.000 0.028 0.000 1.299 126 A HN 0.364 nan 8.150 nan 0.000 0.407 127 V N 2.669 122.681 119.914 0.163 0.000 2.326 127 V HA 0.343 4.457 4.120 -0.009 0.000 0.281 127 V C -0.049 176.066 176.094 0.034 0.000 1.015 127 V CA -0.353 62.023 62.300 0.126 0.000 0.823 127 V CB 0.888 32.910 31.823 0.330 0.000 1.009 127 V HN 1.000 nan 8.190 nan 0.000 0.436 128 E N 4.168 124.287 120.200 -0.136 0.000 2.242 128 E HA 0.622 4.966 4.350 -0.009 0.000 0.275 128 E C -1.526 174.780 176.600 -0.489 0.000 1.002 128 E CA -0.674 55.649 56.400 -0.128 0.000 0.841 128 E CB 1.586 31.267 29.700 -0.031 0.000 1.109 128 E HN 0.397 nan 8.360 nan 0.000 0.394 129 F N 1.674 121.542 119.950 -0.137 0.000 2.443 129 F HA 0.223 4.745 4.527 -0.009 0.000 0.369 129 F C -0.334 175.450 175.800 -0.027 0.000 1.090 129 F CA -0.948 56.870 58.000 -0.304 0.000 1.129 129 F CB 1.204 39.950 39.000 -0.422 0.000 1.367 129 F HN 0.437 nan 8.300 nan 0.000 0.465 130 D N 1.588 122.001 120.400 0.022 0.000 2.280 130 D HA 0.152 4.787 4.640 -0.009 0.000 0.243 130 D C 1.049 177.531 176.300 0.303 0.000 1.129 130 D CA 0.180 54.228 54.000 0.081 0.000 0.848 130 D CB 1.559 42.190 40.800 -0.282 0.000 1.107 130 D HN 0.577 nan 8.370 nan 0.000 0.471 131 T N 0.749 115.562 114.554 0.431 0.000 3.022 131 T HA 0.173 4.518 4.350 -0.009 0.000 0.250 131 T C 0.453 175.413 174.700 0.434 0.000 1.060 131 T CA -0.309 62.058 62.100 0.444 0.000 1.013 131 T CB 0.031 69.129 68.868 0.383 0.000 0.982 131 T HN 0.200 nan 8.240 nan 0.000 0.508 132 F N 3.033 123.121 119.950 0.229 0.000 2.493 132 F HA 0.526 5.048 4.527 -0.009 0.000 0.329 132 F C -0.660 175.199 175.800 0.098 0.000 1.126 132 F CA -1.973 56.049 58.000 0.036 0.000 0.937 132 F CB 1.585 40.594 39.000 0.015 0.000 1.146 132 F HN 0.200 nan 8.300 nan 0.000 0.442 133 Y N 3.255 123.293 120.300 -0.437 0.000 2.768 133 Y HA 0.652 5.197 4.550 -0.009 0.000 0.249 133 Y C 0.202 175.834 175.900 -0.446 0.000 1.146 133 Y CA -0.996 56.928 58.100 -0.295 0.000 1.171 133 Y CB -0.969 37.409 38.460 -0.138 0.000 1.249 133 Y HN 0.561 nan 8.280 nan 0.000 0.567 134 A N 1.959 124.220 122.820 -0.932 0.000 2.561 134 A HA 0.020 4.335 4.320 -0.009 0.000 0.251 134 A C 1.122 178.535 177.584 -0.284 0.000 1.062 134 A CA -0.012 51.691 52.037 -0.556 0.000 0.761 134 A CB 0.404 19.117 19.000 -0.479 0.000 0.986 134 A HN 0.537 nan 8.150 nan 0.000 0.510 135 Q N 1.740 121.416 119.800 -0.205 0.000 2.439 135 Q HA -0.165 4.169 4.340 -0.009 0.000 0.211 135 Q C 1.297 177.197 176.000 -0.167 0.000 0.978 135 Q CA 1.611 57.302 55.803 -0.187 0.000 0.897 135 Q CB -0.140 28.522 28.738 -0.127 0.000 0.956 135 Q HN 1.010 nan 8.270 nan 0.000 0.483 136 D N -0.609 119.716 120.400 -0.125 0.000 2.162 136 D HA -0.088 4.546 4.640 -0.009 0.000 0.203 136 D C 1.626 177.873 176.300 -0.090 0.000 0.967 136 D CA 1.500 55.450 54.000 -0.083 0.000 0.840 136 D CB -0.046 40.729 40.800 -0.042 0.000 0.972 136 D HN 0.213 nan 8.370 nan 0.000 0.482 137 S N -0.282 115.362 115.700 -0.094 0.000 2.502 137 S HA 0.065 4.529 4.470 -0.009 0.000 0.228 137 S C 1.042 175.447 174.600 -0.325 0.000 1.061 137 S CA -0.355 57.795 58.200 -0.084 0.000 0.935 137 S CB -0.402 62.833 63.200 0.057 0.000 0.809 137 S HN 0.155 nan 8.310 nan 0.000 0.510 138 N N 2.696 121.103 118.700 -0.488 0.000 3.170 138 N HA 0.150 4.885 4.740 -0.009 0.000 0.305 138 N C 0.678 175.470 175.510 -1.197 0.000 1.499 138 N CA 0.485 52.823 53.050 -1.187 0.000 1.110 138 N CB 0.882 39.011 38.487 -0.597 0.000 1.390 138 N HN 0.596 nan 8.380 nan 0.000 0.508 139 T N -1.702 112.304 114.554 -0.914 0.000 2.778 139 T HA -0.192 4.152 4.350 -0.009 0.000 0.269 139 T C 1.625 176.110 174.700 -0.358 0.000 1.050 139 T CA 1.017 62.846 62.100 -0.453 0.000 1.137 139 T CB -0.499 68.253 68.868 -0.194 0.000 0.860 139 T HN 0.673 nan 8.240 nan 0.000 0.468 140 W N 1.686 122.961 121.300 -0.041 0.000 2.595 140 W HA 0.373 5.029 4.660 -0.008 0.000 0.257 140 W C -0.304 176.161 176.519 -0.090 0.000 1.267 140 W CA -0.585 56.719 57.345 -0.069 0.000 1.300 140 W CB -0.480 28.930 29.460 -0.084 0.000 1.120 140 W HN -0.023 nan 8.180 nan 0.000 0.618 141 D N 2.823 123.042 120.400 -0.303 0.000 2.283 141 D HA 0.173 4.807 4.640 -0.009 0.000 0.248 141 D C -1.819 174.297 176.300 -0.306 0.000 1.072 141 D CA -1.783 52.111 54.000 -0.177 0.000 0.929 141 D CB 0.765 41.526 40.800 -0.066 0.000 1.182 141 D HN -0.106 nan 8.370 nan 0.000 0.433 142 P HA 0.092 nan 4.420 nan 0.000 0.274 142 P C -0.585 176.276 177.300 -0.732 0.000 1.246 142 P CA -0.492 62.213 63.100 -0.658 0.000 0.795 142 P CB 0.601 31.723 31.700 -0.964 0.000 1.006 143 N N 1.166 119.487 118.700 -0.632 0.000 3.188 143 N HA 0.280 5.015 4.740 -0.009 0.000 0.279 143 N C -0.879 174.222 175.510 -0.683 0.000 1.213 143 N CA -0.660 52.135 53.050 -0.425 0.000 1.138 143 N CB -0.574 37.860 38.487 -0.088 0.000 1.417 143 N HN 0.394 nan 8.380 nan 0.000 0.526 144 Y N -3.775 115.864 120.300 -1.102 0.000 2.721 144 Y HA 0.406 4.951 4.550 -0.009 0.000 0.357 144 Y C -3.230 172.288 175.900 -0.637 0.000 1.183 144 Y CA -2.545 54.883 58.100 -1.120 0.000 1.231 144 Y CB -0.105 38.121 38.460 -0.389 0.000 1.390 144 Y HN 0.015 nan 8.280 nan 0.000 0.488 145 P HA 0.155 nan 4.420 nan 0.000 0.268 145 P C -0.756 176.894 177.300 0.584 0.000 1.208 145 P CA 1.024 64.340 63.100 0.359 0.000 0.777 145 P CB 0.780 32.635 31.700 0.257 0.000 0.875 146 H N -0.453 118.911 119.070 0.491 0.000 2.950 146 H HA 0.476 5.026 4.556 -0.009 0.000 0.307 146 H C -1.355 174.105 175.328 0.220 0.000 1.403 146 H CA -0.941 55.352 56.048 0.409 0.000 1.145 146 H CB 0.249 30.182 29.762 0.284 0.000 1.844 146 H HN 0.216 nan 8.280 nan 0.000 0.515 147 I N 0.828 121.432 120.570 0.056 0.000 2.441 147 I HA 0.596 4.761 4.170 -0.009 0.000 0.295 147 I C 0.438 176.501 176.117 -0.089 0.000 0.994 147 I CA -0.478 60.617 61.300 -0.342 0.000 1.144 147 I CB 1.971 39.676 38.000 -0.491 0.000 1.314 147 I HN 0.781 nan 8.210 nan 0.000 0.445 148 G N 6.008 114.718 108.800 -0.150 0.000 2.619 148 G HA2 0.734 4.688 3.960 -0.009 0.000 0.296 148 G HA3 0.734 4.688 3.960 -0.009 0.000 0.296 148 G C -1.200 173.663 174.900 -0.062 0.000 1.334 148 G CA -0.535 44.559 45.100 -0.009 0.000 0.934 148 G HN 0.445 nan 8.290 nan 0.000 0.476 149 I N 1.550 122.097 120.570 -0.039 0.000 2.330 149 I HA 0.254 4.418 4.170 -0.009 0.000 0.289 149 I C -1.028 175.040 176.117 -0.081 0.000 1.001 149 I CA -0.730 60.546 61.300 -0.039 0.000 1.193 149 I CB 1.774 39.753 38.000 -0.034 0.000 1.345 149 I HN 0.214 nan 8.210 nan 0.000 0.461 150 D N 6.719 127.101 120.400 -0.030 0.000 2.303 150 D HA 0.339 4.974 4.640 -0.009 0.000 0.236 150 D C -0.503 175.799 176.300 0.004 0.000 1.068 150 D CA -0.166 53.820 54.000 -0.022 0.000 0.830 150 D CB 2.528 43.362 40.800 0.058 0.000 1.109 150 D HN 0.040 nan 8.370 nan 0.000 0.496 151 V N 4.038 123.927 119.914 -0.041 0.000 2.305 151 V HA 0.194 4.309 4.120 -0.009 0.000 0.275 151 V C 0.251 176.364 176.094 0.031 0.000 1.020 151 V CA -0.823 61.474 62.300 -0.005 0.000 0.811 151 V CB 0.436 32.232 31.823 -0.044 0.000 1.031 151 V HN 0.544 nan 8.190 nan 0.000 0.439 152 N N 1.667 120.433 118.700 0.111 0.000 2.753 152 N HA -0.179 4.556 4.740 -0.009 0.000 0.251 152 N C 0.049 175.666 175.510 0.179 0.000 1.097 152 N CA 1.583 54.733 53.050 0.166 0.000 0.786 152 N CB -0.726 37.806 38.487 0.075 0.000 1.137 152 N HN 0.786 nan 8.380 nan 0.000 0.566 153 S N -0.975 114.753 115.700 0.047 0.000 2.537 153 S HA 0.494 4.959 4.470 -0.009 0.000 0.271 153 S C 0.425 174.488 174.600 -0.894 0.000 1.148 153 S CA -0.697 57.237 58.200 -0.443 0.000 0.868 153 S CB 1.135 64.174 63.200 -0.269 0.000 1.115 153 S HN 0.027 nan 8.310 nan 0.000 0.461 154 I N 2.934 122.644 120.570 -1.435 0.000 2.830 154 I HA 0.238 4.402 4.170 -0.009 0.000 0.263 154 I C 1.154 176.837 176.117 -0.723 0.000 1.230 154 I CA 0.825 61.362 61.300 -1.271 0.000 1.480 154 I CB -0.254 36.790 38.000 -1.595 0.000 1.095 154 I HN 0.619 nan 8.210 nan 0.000 0.455 155 R N 0.955 121.155 120.500 -0.501 0.000 2.235 155 R HA 0.255 4.590 4.340 -0.009 0.000 0.338 155 R C -0.132 176.088 176.300 -0.134 0.000 1.087 155 R CA -0.161 55.838 56.100 -0.169 0.000 0.948 155 R CB 0.254 30.511 30.300 -0.072 0.000 1.099 155 R HN 0.192 nan 8.270 nan 0.000 0.483 156 S N 2.510 118.168 115.700 -0.069 0.000 2.558 156 S HA -0.079 4.386 4.470 -0.009 0.000 0.291 156 S C 1.639 176.175 174.600 -0.106 0.000 1.306 156 S CA -0.167 57.989 58.200 -0.074 0.000 1.056 156 S CB 1.214 64.413 63.200 -0.001 0.000 0.836 156 S HN 0.625 nan 8.310 nan 0.000 0.504 157 V N -0.887 118.910 119.914 -0.194 0.000 3.129 157 V HA 0.326 4.441 4.120 -0.009 0.000 0.259 157 V C 0.410 176.396 176.094 -0.180 0.000 1.116 157 V CA 0.991 63.136 62.300 -0.258 0.000 1.127 157 V CB -0.632 30.831 31.823 -0.600 0.000 0.742 157 V HN 0.618 nan 8.190 nan 0.000 0.474 158 K N 0.771 121.092 120.400 -0.131 0.000 2.557 158 K HA 0.616 4.931 4.320 -0.009 0.000 0.257 158 K C -0.635 175.981 176.600 0.028 0.000 0.933 158 K CA 0.440 56.725 56.287 -0.004 0.000 0.820 158 K CB 2.096 34.636 32.500 0.067 0.000 1.330 158 K HN 0.530 nan 8.250 nan 0.000 0.432 159 T N -1.005 113.592 114.554 0.071 0.000 2.864 159 T HA 0.790 5.135 4.350 -0.009 0.000 0.299 159 T C -1.402 173.394 174.700 0.160 0.000 1.166 159 T CA -0.856 61.315 62.100 0.118 0.000 1.007 159 T CB 1.614 70.548 68.868 0.110 0.000 1.219 159 T HN 0.409 nan 8.240 nan 0.000 0.506 160 V N 0.698 120.741 119.914 0.215 0.000 2.808 160 V HA 0.615 4.730 4.120 -0.009 0.000 0.308 160 V C -0.440 175.851 176.094 0.327 0.000 1.099 160 V CA -1.072 61.368 62.300 0.232 0.000 0.920 160 V CB 1.914 33.860 31.823 0.206 0.000 1.014 160 V HN 1.222 nan 8.190 nan 0.000 0.425 161 K N 4.445 124.998 120.400 0.255 0.000 2.485 161 K HA 0.135 4.450 4.320 -0.009 0.000 0.277 161 K C -1.247 175.590 176.600 0.395 0.000 0.990 161 K CA 0.083 56.499 56.287 0.215 0.000 0.994 161 K CB 0.485 32.895 32.500 -0.151 0.000 0.906 161 K HN 0.680 nan 8.250 nan 0.000 0.488 162 W N 3.544 124.926 121.300 0.135 0.000 3.033 162 W HA 0.345 5.000 4.660 -0.008 0.000 0.336 162 W C -1.625 174.928 176.519 0.058 0.000 1.173 162 W CA -0.789 56.520 57.345 -0.060 0.000 1.185 162 W CB 1.417 30.784 29.460 -0.155 0.000 1.425 162 W HN 0.522 nan 8.180 nan 0.000 0.536 163 D N 3.881 123.912 120.400 -0.615 0.000 2.308 163 D HA 0.220 4.855 4.640 -0.009 0.000 0.242 163 D C -0.647 175.055 176.300 -0.997 0.000 1.059 163 D CA -0.659 53.047 54.000 -0.490 0.000 0.830 163 D CB 1.922 42.704 40.800 -0.030 0.000 1.161 163 D HN 0.310 nan 8.370 nan 0.000 0.494 164 R N 2.406 122.447 120.500 -0.765 0.000 2.265 164 R HA 0.322 4.656 4.340 -0.009 0.000 0.314 164 R C -0.464 175.656 176.300 -0.300 0.000 1.053 164 R CA -0.425 55.286 56.100 -0.649 0.000 0.931 164 R CB 0.699 30.781 30.300 -0.363 0.000 1.024 164 R HN 0.326 nan 8.270 nan 0.000 0.457 165 R N 3.230 123.610 120.500 -0.199 0.000 2.388 165 R HA 0.113 4.448 4.340 -0.009 0.000 0.314 165 R C -1.006 175.246 176.300 -0.080 0.000 0.959 165 R CA -0.753 55.220 56.100 -0.212 0.000 0.851 165 R CB 1.405 31.413 30.300 -0.485 0.000 1.168 165 R HN 0.655 nan 8.270 nan 0.000 0.472 166 D N 1.717 122.082 120.400 -0.059 0.000 2.487 166 D HA -0.034 4.601 4.640 -0.009 0.000 0.243 166 D C 1.042 177.339 176.300 -0.006 0.000 1.154 166 D CA 1.764 55.755 54.000 -0.015 0.000 0.876 166 D CB 0.792 41.581 40.800 -0.019 0.000 1.161 166 D HN 0.847 nan 8.370 nan 0.000 0.478 167 G N 3.465 112.281 108.800 0.026 0.000 2.168 167 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.263 167 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.263 167 G C 0.222 175.142 174.900 0.034 0.000 0.977 167 G CA 0.115 45.233 45.100 0.032 0.000 0.659 167 G HN 0.588 nan 8.290 nan 0.000 0.533 168 Q N 0.544 120.367 119.800 0.039 0.000 2.271 168 Q HA 0.524 4.858 4.340 -0.009 0.000 0.258 168 Q C -0.064 176.016 176.000 0.132 0.000 0.936 168 Q CA -0.297 55.543 55.803 0.060 0.000 0.909 168 Q CB 1.783 30.497 28.738 -0.040 0.000 1.253 168 Q HN 0.257 nan 8.270 nan 0.000 0.440 169 S N 2.047 117.807 115.700 0.099 0.000 2.549 169 S HA 0.252 4.717 4.470 -0.009 0.000 0.279 169 S C -0.177 174.413 174.600 -0.015 0.000 1.321 169 S CA -0.472 57.738 58.200 0.017 0.000 1.054 169 S CB 0.311 63.526 63.200 0.025 0.000 0.899 169 S HN 0.375 nan 8.310 nan 0.000 0.497 170 L N 4.240 125.257 121.223 -0.343 0.000 2.313 170 L HA 0.426 4.761 4.340 -0.009 0.000 0.283 170 L C -0.546 176.074 176.870 -0.417 0.000 1.013 170 L CA -0.185 54.346 54.840 -0.517 0.000 0.816 170 L CB 0.849 42.361 42.059 -0.911 0.000 1.236 170 L HN 0.600 nan 8.230 nan 0.000 0.419 171 N N 4.087 122.633 118.700 -0.256 0.000 2.434 171 N HA 0.534 5.269 4.740 -0.009 0.000 0.272 171 N C -1.291 174.073 175.510 -0.244 0.000 1.040 171 N CA -0.586 52.350 53.050 -0.191 0.000 0.956 171 N CB 1.709 40.141 38.487 -0.092 0.000 1.108 171 N HN 0.321 nan 8.380 nan 0.000 0.481 172 V N 2.732 122.410 119.914 -0.394 0.000 2.680 172 V HA 0.457 4.571 4.120 -0.009 0.000 0.309 172 V C -0.644 175.186 176.094 -0.440 0.000 1.052 172 V CA -0.828 61.189 62.300 -0.472 0.000 0.908 172 V CB 1.907 33.233 31.823 -0.830 0.000 1.001 172 V HN 0.430 nan 8.190 nan 0.000 0.431 173 L N 5.327 126.427 121.223 -0.206 0.000 2.372 173 L HA 0.746 5.081 4.340 -0.009 0.000 0.274 173 L C -0.890 175.972 176.870 -0.013 0.000 0.988 173 L CA -0.078 54.701 54.840 -0.102 0.000 0.833 173 L CB 1.776 43.805 42.059 -0.051 0.000 1.236 173 L HN 0.457 nan 8.230 nan 0.000 0.410 174 V N 3.680 123.619 119.914 0.041 0.000 2.448 174 V HA 0.759 4.873 4.120 -0.009 0.000 0.295 174 V C -0.061 176.133 176.094 0.166 0.000 1.025 174 V CA -0.202 62.194 62.300 0.159 0.000 0.859 174 V CB 1.861 33.846 31.823 0.270 0.000 0.988 174 V HN 0.867 nan 8.190 nan 0.000 0.431 175 T N 1.799 116.409 114.554 0.094 0.000 2.893 175 T HA 0.731 5.075 4.350 -0.009 0.000 0.293 175 T C -1.178 173.431 174.700 -0.152 0.000 1.027 175 T CA -0.550 61.524 62.100 -0.043 0.000 0.988 175 T CB 1.886 70.713 68.868 -0.068 0.000 1.043 175 T HN 0.360 nan 8.240 nan 0.000 0.461 176 F N 3.311 122.855 119.950 -0.676 0.000 2.477 176 F HA 0.572 5.093 4.527 -0.010 0.000 0.335 176 F C -0.551 174.992 175.800 -0.428 0.000 1.130 176 F CA -1.310 56.282 58.000 -0.680 0.000 0.948 176 F CB 1.554 39.773 39.000 -1.302 0.000 1.154 176 F HN 0.704 nan 8.300 nan 0.000 0.439 177 N N 8.406 126.524 118.700 -0.970 0.000 2.457 177 N HA 0.297 5.031 4.740 -0.009 0.000 0.250 177 N C -2.031 172.854 175.510 -1.043 0.000 0.982 177 N CA -2.268 50.333 53.050 -0.747 0.000 0.941 177 N CB 1.982 40.212 38.487 -0.428 0.000 1.120 177 N HN 0.360 nan 8.380 nan 0.000 0.505 178 P HA -0.096 nan 4.420 nan 0.000 0.222 178 P C 1.151 178.281 177.300 -0.282 0.000 1.147 178 P CA 0.731 63.545 63.100 -0.477 0.000 0.790 178 P CB 0.562 32.178 31.700 -0.141 0.000 0.780 179 S N -0.148 115.397 115.700 -0.258 0.000 2.387 179 S HA -0.065 4.400 4.470 -0.009 0.000 0.226 179 S C 1.814 176.315 174.600 -0.165 0.000 1.026 179 S CA 2.022 60.121 58.200 -0.169 0.000 0.972 179 S CB -0.841 62.274 63.200 -0.142 0.000 0.814 179 S HN 0.364 nan 8.310 nan 0.000 0.477 180 T N -2.249 112.175 114.554 -0.218 0.000 3.001 180 T HA 0.380 4.725 4.350 -0.009 0.000 0.251 180 T C 0.702 175.294 174.700 -0.182 0.000 1.040 180 T CA -0.101 61.895 62.100 -0.174 0.000 0.985 180 T CB -0.147 68.625 68.868 -0.160 0.000 1.011 180 T HN 0.450 nan 8.240 nan 0.000 0.509 181 R N 0.697 121.025 120.500 -0.287 0.000 3.951 181 R HA -0.105 4.229 4.340 -0.009 0.000 0.352 181 R C -0.923 175.344 176.300 -0.056 0.000 1.178 181 R CA 0.555 56.547 56.100 -0.179 0.000 0.949 181 R CB -2.086 28.215 30.300 0.003 0.000 1.452 181 R HN 0.441 nan 8.270 nan 0.000 0.540 182 N N 1.145 119.731 118.700 -0.190 0.000 2.499 182 N HA 0.202 4.937 4.740 -0.009 0.000 0.281 182 N C -0.550 174.988 175.510 0.047 0.000 1.098 182 N CA -0.267 52.755 53.050 -0.047 0.000 0.979 182 N CB 1.240 39.680 38.487 -0.079 0.000 1.121 182 N HN 0.018 nan 8.380 nan 0.000 0.466 183 L N 3.179 124.534 121.223 0.221 0.000 2.277 183 L HA 0.380 4.715 4.340 -0.009 0.000 0.284 183 L C -0.795 176.180 176.870 0.175 0.000 1.028 183 L CA -0.395 54.614 54.840 0.281 0.000 0.835 183 L CB 0.429 42.701 42.059 0.355 0.000 1.215 183 L HN 0.346 nan 8.230 nan 0.000 0.425 184 D N 4.294 124.759 120.400 0.108 0.000 2.163 184 D HA 0.474 5.108 4.640 -0.009 0.000 0.248 184 D C -0.815 175.548 176.300 0.106 0.000 1.035 184 D CA -0.146 53.906 54.000 0.087 0.000 0.872 184 D CB 2.661 43.481 40.800 0.033 0.000 1.183 184 D HN 0.247 nan 8.370 nan 0.000 0.445 185 V N 1.948 121.924 119.914 0.104 0.000 2.444 185 V HA 0.336 4.450 4.120 -0.009 0.000 0.294 185 V C -0.098 176.049 176.094 0.089 0.000 1.022 185 V CA -0.782 61.583 62.300 0.109 0.000 0.850 185 V CB 2.030 33.918 31.823 0.109 0.000 0.992 185 V HN 0.274 nan 8.190 nan 0.000 0.426 186 V N 3.960 123.917 119.914 0.072 0.000 2.443 186 V HA 0.854 4.969 4.120 -0.009 0.000 0.293 186 V C 0.139 176.268 176.094 0.059 0.000 1.021 186 V CA -0.411 61.928 62.300 0.066 0.000 0.848 186 V CB 1.694 33.536 31.823 0.032 0.000 0.998 186 V HN 0.997 nan 8.190 nan 0.000 0.424 187 A N 3.680 126.571 122.820 0.119 0.000 2.343 187 A HA 0.975 5.289 4.320 -0.009 0.000 0.316 187 A C -0.101 177.567 177.584 0.140 0.000 1.104 187 A CA -0.429 51.666 52.037 0.097 0.000 0.768 187 A CB 1.758 20.851 19.000 0.155 0.000 1.213 187 A HN 0.968 nan 8.150 nan 0.000 0.456 188 T N -0.609 113.951 114.554 0.009 0.000 2.933 188 T HA 0.658 5.003 4.350 -0.009 0.000 0.305 188 T C -0.827 173.851 174.700 -0.037 0.000 1.092 188 T CA -0.438 61.681 62.100 0.032 0.000 1.008 188 T CB 0.606 69.494 68.868 0.034 0.000 1.102 188 T HN 0.422 nan 8.240 nan 0.000 0.469 189 Y N 1.267 121.663 120.300 0.161 0.000 2.326 189 Y HA 0.355 4.900 4.550 -0.009 0.000 0.324 189 Y C 2.430 178.363 175.900 0.054 0.000 1.291 189 Y CA -0.077 58.086 58.100 0.104 0.000 1.348 189 Y CB 1.356 39.895 38.460 0.131 0.000 1.294 189 Y HN 0.943 nan 8.280 nan 0.000 0.525 190 S N -0.599 115.237 115.700 0.226 0.000 2.402 190 S HA -0.251 4.214 4.470 -0.009 0.000 0.233 190 S C 1.143 175.800 174.600 0.094 0.000 1.030 190 S CA 1.681 59.952 58.200 0.119 0.000 1.003 190 S CB -0.493 62.760 63.200 0.088 0.000 0.813 190 S HN 0.855 nan 8.310 nan 0.000 0.477 191 D N 0.623 121.088 120.400 0.107 0.000 2.363 191 D HA 0.219 4.853 4.640 -0.009 0.000 0.226 191 D C 1.417 177.755 176.300 0.064 0.000 1.020 191 D CA 0.695 54.735 54.000 0.067 0.000 0.892 191 D CB -0.773 40.055 40.800 0.047 0.000 0.900 191 D HN 0.679 nan 8.370 nan 0.000 0.531 192 G N -0.626 108.224 108.800 0.083 0.000 2.175 192 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.244 192 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.244 192 G C 0.352 175.280 174.900 0.046 0.000 0.982 192 G CA 0.173 45.305 45.100 0.054 0.000 0.641 192 G HN 0.438 nan 8.290 nan 0.000 0.527 193 T N 1.517 116.127 114.554 0.094 0.000 2.853 193 T HA 0.433 4.777 4.350 -0.009 0.000 0.298 193 T C 0.454 175.131 174.700 -0.038 0.000 0.978 193 T CA 0.395 62.515 62.100 0.034 0.000 1.152 193 T CB 1.257 70.227 68.868 0.171 0.000 0.914 193 T HN 0.522 nan 8.240 nan 0.000 0.539 194 R N 2.365 122.732 120.500 -0.223 0.000 2.637 194 R HA 0.501 4.836 4.340 -0.009 0.000 0.291 194 R C -1.623 174.449 176.300 -0.379 0.000 0.963 194 R CA -0.728 55.263 56.100 -0.181 0.000 0.901 194 R CB 1.062 31.320 30.300 -0.070 0.000 1.160 194 R HN 0.599 nan 8.270 nan 0.000 0.457 195 Y N 1.208 121.569 120.300 0.101 0.000 2.442 195 Y HA 0.384 4.929 4.550 -0.009 0.000 0.344 195 Y C -0.461 175.484 175.900 0.075 0.000 0.976 195 Y CA -0.832 57.339 58.100 0.118 0.000 1.040 195 Y CB 2.355 40.926 38.460 0.186 0.000 1.228 195 Y HN 0.453 nan 8.280 nan 0.000 0.451 196 E N 1.882 122.203 120.200 0.201 0.000 2.314 196 E HA 0.733 5.077 4.350 -0.009 0.000 0.272 196 E C -1.676 174.997 176.600 0.122 0.000 0.884 196 E CA -1.139 55.340 56.400 0.131 0.000 0.753 196 E CB 3.476 33.225 29.700 0.082 0.000 1.213 196 E HN 0.345 nan 8.360 nan 0.000 0.432 197 V N 1.508 121.484 119.914 0.103 0.000 2.924 197 V HA 0.627 4.741 4.120 -0.009 0.000 0.300 197 V C -1.630 174.529 176.094 0.108 0.000 1.227 197 V CA -0.250 62.112 62.300 0.103 0.000 0.954 197 V CB 2.094 33.973 31.823 0.093 0.000 1.055 197 V HN 0.868 nan 8.190 nan 0.000 0.429 198 S N 5.404 121.178 115.700 0.125 0.000 2.618 198 S HA 0.903 5.368 4.470 -0.009 0.000 0.277 198 S C -1.348 173.387 174.600 0.225 0.000 1.138 198 S CA -0.719 57.569 58.200 0.146 0.000 0.844 198 S CB 2.156 65.409 63.200 0.089 0.000 1.127 198 S HN 1.557 nan 8.310 nan 0.000 0.474 199 Y N 0.004 120.345 120.300 0.067 0.000 2.521 199 Y HA 0.467 5.011 4.550 -0.009 0.000 0.332 199 Y C -1.189 174.759 175.900 0.081 0.000 1.121 199 Y CA -0.475 57.665 58.100 0.066 0.000 1.037 199 Y CB 1.576 40.077 38.460 0.068 0.000 1.330 199 Y HN 0.974 nan 8.280 nan 0.000 0.452 200 E N 4.711 124.594 120.200 -0.528 0.000 2.194 200 E HA 0.547 4.892 4.350 -0.009 0.000 0.284 200 E C -1.878 174.569 176.600 -0.255 0.000 1.035 200 E CA -0.456 55.766 56.400 -0.296 0.000 0.836 200 E CB 1.320 30.841 29.700 -0.298 0.000 1.070 200 E HN 0.514 nan 8.360 nan 0.000 0.401 201 V N 4.560 124.534 119.914 0.100 0.000 2.851 201 V HA 0.208 4.322 4.120 -0.009 0.000 0.307 201 V C -1.516 174.674 176.094 0.160 0.000 1.129 201 V CA -0.868 61.536 62.300 0.173 0.000 0.932 201 V CB 2.123 34.123 31.823 0.294 0.000 1.024 201 V HN 0.789 nan 8.190 nan 0.000 0.426 202 D N 4.648 125.088 120.400 0.068 0.000 2.411 202 D HA 0.171 4.806 4.640 -0.009 0.000 0.225 202 D C 1.217 177.466 176.300 -0.085 0.000 1.156 202 D CA 0.261 54.269 54.000 0.014 0.000 0.874 202 D CB 1.801 42.576 40.800 -0.042 0.000 1.034 202 D HN 0.629 nan 8.370 nan 0.000 0.502 203 V N 3.150 122.975 119.914 -0.148 0.000 2.568 203 V HA -0.227 3.888 4.120 -0.009 0.000 0.253 203 V C 2.071 177.967 176.094 -0.330 0.000 1.072 203 V CA 1.112 63.276 62.300 -0.227 0.000 1.084 203 V CB -0.636 31.003 31.823 -0.307 0.000 0.676 203 V HN 0.386 nan 8.190 nan 0.000 0.469 204 R N 2.012 122.145 120.500 -0.613 0.000 2.120 204 R HA -0.078 4.257 4.340 -0.009 0.000 0.234 204 R C 2.433 178.345 176.300 -0.647 0.000 1.123 204 R CA 1.695 57.027 56.100 -1.280 0.000 0.975 204 R CB -0.567 28.901 30.300 -1.386 0.000 0.866 204 R HN 0.803 nan 8.270 nan 0.000 0.446 205 S N -0.824 114.684 115.700 -0.321 0.000 2.593 205 S HA 0.091 4.556 4.470 -0.009 0.000 0.217 205 S C 1.538 176.111 174.600 -0.045 0.000 0.966 205 S CA -0.060 58.057 58.200 -0.138 0.000 0.914 205 S CB 0.595 63.738 63.200 -0.095 0.000 0.776 205 S HN 0.018 nan 8.310 nan 0.000 0.523 206 V N 0.288 120.177 119.914 -0.042 0.000 3.013 206 V HA 0.436 4.551 4.120 -0.009 0.000 0.238 206 V C 0.412 176.546 176.094 0.067 0.000 1.161 206 V CA 0.360 62.669 62.300 0.015 0.000 1.170 206 V CB -0.024 31.802 31.823 0.004 0.000 0.917 206 V HN 0.384 nan 8.190 nan 0.000 0.478 207 L N 1.647 122.939 121.223 0.116 0.000 2.341 207 L HA 0.524 4.859 4.340 -0.009 0.000 0.267 207 L C -2.453 174.685 176.870 0.447 0.000 1.009 207 L CA -1.948 53.019 54.840 0.210 0.000 0.819 207 L CB 2.326 44.484 42.059 0.165 0.000 1.323 207 L HN 0.014 nan 8.230 nan 0.000 0.425 208 P HA 0.063 nan 4.420 nan 0.000 0.274 208 P C -0.190 177.164 177.300 0.090 0.000 1.260 208 P CA -0.188 63.063 63.100 0.251 0.000 0.793 208 P CB 0.835 32.611 31.700 0.127 0.000 1.048 209 E N -0.641 119.301 120.200 -0.429 0.000 2.110 209 E HA -0.131 4.214 4.350 -0.009 0.000 0.193 209 E C -0.046 176.328 176.600 -0.377 0.000 0.988 209 E CA 1.391 57.257 56.400 -0.889 0.000 0.804 209 E CB -0.094 29.109 29.700 -0.828 0.000 0.745 209 E HN 0.470 nan 8.360 nan 0.000 0.458 210 W N 0.886 122.114 121.300 -0.120 0.000 2.529 210 W HA 0.364 5.021 4.660 -0.005 0.000 0.321 210 W C -0.124 176.379 176.519 -0.025 0.000 1.047 210 W CA -0.736 56.578 57.345 -0.052 0.000 1.216 210 W CB 1.235 30.621 29.460 -0.124 0.000 1.357 210 W HN -0.232 nan 8.180 nan 0.000 0.489 211 V N 0.416 120.451 119.914 0.201 0.000 3.105 211 V HA 0.728 4.843 4.120 -0.009 0.000 0.311 211 V C -0.792 175.330 176.094 0.046 0.000 1.287 211 V CA -1.832 60.521 62.300 0.088 0.000 1.066 211 V CB 2.219 34.059 31.823 0.027 0.000 1.105 211 V HN 0.536 nan 8.190 nan 0.000 0.462 212 R N -0.133 120.331 120.500 -0.060 0.000 2.744 212 R HA 0.825 5.160 4.340 -0.009 0.000 0.279 212 R C -1.287 174.835 176.300 -0.296 0.000 0.977 212 R CA -0.553 55.477 56.100 -0.117 0.000 0.906 212 R CB 2.361 32.597 30.300 -0.108 0.000 1.197 212 R HN 1.013 nan 8.270 nan 0.000 0.463 213 V N -0.827 118.908 119.914 -0.298 0.000 2.715 213 V HA 1.041 5.155 4.120 -0.009 0.000 0.310 213 V C 0.061 175.911 176.094 -0.407 0.000 1.054 213 V CA -0.296 61.718 62.300 -0.478 0.000 0.928 213 V CB 1.598 33.230 31.823 -0.319 0.000 1.007 213 V HN 0.943 nan 8.190 nan 0.000 0.437 214 G N 1.717 109.975 108.800 -0.905 0.000 2.428 214 G HA2 0.622 4.576 3.960 -0.009 0.000 0.305 214 G HA3 0.622 4.576 3.960 -0.009 0.000 0.305 214 G C -2.053 172.223 174.900 -1.040 0.000 1.260 214 G CA -0.669 43.975 45.100 -0.760 0.000 0.853 214 G HN 0.714 nan 8.290 nan 0.000 0.480 215 F N -0.186 119.556 119.950 -0.346 0.000 2.593 215 F HA 0.867 5.388 4.527 -0.010 0.000 0.320 215 F C 0.461 176.322 175.800 0.103 0.000 1.060 215 F CA -0.844 57.084 58.000 -0.121 0.000 0.940 215 F CB 2.583 41.351 39.000 -0.387 0.000 1.268 215 F HN 0.539 nan 8.300 nan 0.000 0.475 216 S N 0.658 116.455 115.700 0.161 0.000 2.546 216 S HA 0.938 5.403 4.470 -0.009 0.000 0.274 216 S C -1.487 173.034 174.600 -0.131 0.000 1.121 216 S CA -0.270 57.892 58.200 -0.063 0.000 0.887 216 S CB 1.516 64.497 63.200 -0.365 0.000 1.094 216 S HN 1.108 nan 8.310 nan 0.000 0.474 217 A N 1.677 124.379 122.820 -0.197 0.000 2.606 217 A HA 0.996 5.311 4.320 -0.009 0.000 0.293 217 A C -0.964 176.414 177.584 -0.344 0.000 1.082 217 A CA -0.177 51.641 52.037 -0.366 0.000 0.685 217 A CB 1.228 19.923 19.000 -0.508 0.000 1.284 217 A HN 1.773 nan 8.150 nan 0.000 0.408 218 A N 0.019 122.590 122.820 -0.416 0.000 2.612 218 A HA 0.872 5.187 4.320 -0.009 0.000 0.293 218 A C -0.761 176.774 177.584 -0.081 0.000 1.075 218 A CA -0.270 51.652 52.037 -0.191 0.000 0.680 218 A CB 1.354 20.295 19.000 -0.099 0.000 1.279 218 A HN 1.513 nan 8.150 nan 0.000 0.411 219 S N -0.141 115.571 115.700 0.021 0.000 2.672 219 S HA 0.632 5.096 4.470 -0.009 0.000 0.291 219 S C 0.601 175.220 174.600 0.033 0.000 1.145 219 S CA -0.034 58.222 58.200 0.094 0.000 1.013 219 S CB 1.596 64.918 63.200 0.204 0.000 1.017 219 S HN 1.409 nan 8.310 nan 0.000 0.487 220 G N 1.440 110.226 108.800 -0.023 0.000 3.287 220 G HA2 0.184 4.138 3.960 -0.009 0.000 0.172 220 G HA3 0.184 4.138 3.960 -0.009 0.000 0.172 220 G C 0.636 175.520 174.900 -0.025 0.000 1.922 220 G CA -0.076 44.999 45.100 -0.042 0.000 0.952 220 G HN 0.662 nan 8.290 nan 0.000 0.520 221 E N -0.038 120.117 120.200 -0.076 0.000 2.216 221 E HA 0.011 4.356 4.350 -0.009 0.000 0.192 221 E C 0.565 177.177 176.600 0.021 0.000 0.988 221 E CA 0.425 56.813 56.400 -0.019 0.000 0.834 221 E CB 0.178 29.853 29.700 -0.041 0.000 0.772 221 E HN 0.208 nan 8.360 nan 0.000 0.479 222 Q N 0.051 119.757 119.800 -0.156 0.000 2.214 222 Q HA 0.323 4.657 4.340 -0.009 0.000 0.251 222 Q C -0.673 175.290 176.000 -0.061 0.000 0.936 222 Q CA -0.401 55.263 55.803 -0.231 0.000 0.894 222 Q CB 1.323 29.785 28.738 -0.461 0.000 1.252 222 Q HN 0.085 nan 8.270 nan 0.000 0.448 223 Y N -1.905 118.366 120.300 -0.048 0.000 2.615 223 Y HA 0.672 5.216 4.550 -0.009 0.000 0.341 223 Y C -0.763 175.141 175.900 0.007 0.000 1.089 223 Y CA -1.198 56.904 58.100 0.003 0.000 1.049 223 Y CB 1.452 39.915 38.460 0.005 0.000 1.296 223 Y HN 0.583 nan 8.280 nan 0.000 0.470 224 Q N -0.702 119.200 119.800 0.171 0.000 2.721 224 Q HA 0.459 4.793 4.340 -0.009 0.000 0.282 224 Q C -1.678 174.275 176.000 -0.079 0.000 0.932 224 Q CA -0.991 54.814 55.803 0.004 0.000 0.816 224 Q CB 1.758 30.422 28.738 -0.123 0.000 1.506 224 Q HN 0.889 nan 8.270 nan 0.000 0.399 225 T N -0.795 113.718 114.554 -0.070 0.000 2.897 225 T HA 0.446 4.791 4.350 -0.009 0.000 0.294 225 T C -0.606 173.983 174.700 -0.186 0.000 1.004 225 T CA -0.282 61.802 62.100 -0.026 0.000 1.106 225 T CB 0.297 69.184 68.868 0.032 0.000 0.949 225 T HN 0.604 nan 8.240 nan 0.000 0.520 226 H N 0.773 119.887 119.070 0.074 0.000 2.632 226 H HA 0.386 4.937 4.556 -0.009 0.000 0.258 226 H C -0.269 175.077 175.328 0.030 0.000 1.278 226 H CA -0.554 55.532 56.048 0.063 0.000 1.352 226 H CB 0.407 30.174 29.762 0.008 0.000 1.418 226 H HN 0.639 nan 8.280 nan 0.000 0.513 227 T N 3.810 118.450 114.554 0.144 0.000 2.747 227 T HA 0.148 4.493 4.350 -0.009 0.000 0.301 227 T C 0.113 174.871 174.700 0.096 0.000 0.952 227 T CA -0.610 61.548 62.100 0.096 0.000 0.983 227 T CB 0.312 69.240 68.868 0.101 0.000 0.930 227 T HN 0.231 nan 8.240 nan 0.000 0.494 228 L N 4.085 125.279 121.223 -0.048 0.000 2.278 228 L HA 0.335 4.670 4.340 -0.009 0.000 0.287 228 L C 0.978 177.886 176.870 0.063 0.000 1.072 228 L CA 0.374 55.140 54.840 -0.124 0.000 0.819 228 L CB 0.441 42.178 42.059 -0.536 0.000 1.176 228 L HN 0.600 nan 8.230 nan 0.000 0.435 229 E N 1.774 122.106 120.200 0.220 0.000 2.201 229 E HA 0.129 4.474 4.350 -0.009 0.000 0.193 229 E C -0.138 176.716 176.600 0.424 0.000 0.957 229 E CA 0.643 57.230 56.400 0.311 0.000 0.858 229 E CB 0.359 30.182 29.700 0.205 0.000 0.816 229 E HN 0.740 nan 8.360 nan 0.000 0.475 230 S N -0.896 115.062 115.700 0.431 0.000 2.596 230 S HA 0.564 5.029 4.470 -0.009 0.000 0.270 230 S C -2.047 172.896 174.600 0.571 0.000 1.155 230 S CA -1.045 57.377 58.200 0.370 0.000 0.827 230 S CB 1.811 65.149 63.200 0.229 0.000 1.130 230 S HN 0.220 nan 8.310 nan 0.000 0.467 231 W N 1.916 123.398 121.300 0.302 0.000 4.020 231 W HA 0.608 5.263 4.660 -0.007 0.000 0.293 231 W C -1.606 175.168 176.519 0.426 0.000 1.236 231 W CA -0.172 57.439 57.345 0.444 0.000 1.265 231 W CB 1.193 30.986 29.460 0.555 0.000 1.248 231 W HN 1.264 nan 8.180 nan 0.000 0.501 232 S N 4.792 120.668 115.700 0.294 0.000 2.542 232 S HA 0.895 5.360 4.470 -0.009 0.000 0.293 232 S C -1.579 172.882 174.600 -0.232 0.000 1.089 232 S CA -0.608 57.541 58.200 -0.085 0.000 0.961 232 S CB 2.608 65.796 63.200 -0.021 0.000 1.062 232 S HN 0.719 nan 8.310 nan 0.000 0.483 233 F N 0.977 120.416 119.950 -0.851 0.000 2.608 233 F HA 0.721 5.242 4.527 -0.010 0.000 0.309 233 F C -0.846 174.534 175.800 -0.701 0.000 1.103 233 F CA -0.003 57.518 58.000 -0.799 0.000 0.954 233 F CB 2.217 40.473 39.000 -1.239 0.000 1.267 233 F HN 0.875 nan 8.300 nan 0.000 0.444 234 T N 3.480 117.466 114.554 -0.947 0.000 2.993 234 T HA 0.623 4.967 4.350 -0.009 0.000 0.312 234 T C -1.906 172.453 174.700 -0.568 0.000 1.115 234 T CA -0.396 61.389 62.100 -0.525 0.000 1.027 234 T CB 1.353 70.044 68.868 -0.296 0.000 1.116 234 T HN 0.822 nan 8.240 nan 0.000 0.464 235 S N 2.444 118.039 115.700 -0.175 0.000 2.547 235 S HA 0.792 5.257 4.470 -0.009 0.000 0.281 235 S C -1.342 173.290 174.600 0.054 0.000 1.118 235 S CA -0.372 57.832 58.200 0.007 0.000 0.947 235 S CB 1.748 65.096 63.200 0.247 0.000 1.053 235 S HN 0.816 nan 8.310 nan 0.000 0.482 236 T N 4.509 119.095 114.554 0.054 0.000 3.011 236 T HA 0.382 4.727 4.350 -0.009 0.000 0.303 236 T C -0.654 174.064 174.700 0.030 0.000 0.997 236 T CA -0.512 61.608 62.100 0.033 0.000 1.007 236 T CB 0.840 69.710 68.868 0.003 0.000 1.017 236 T HN 0.601 nan 8.240 nan 0.000 0.443 237 L N 4.125 125.352 121.223 0.007 0.000 2.462 237 L HA 0.438 4.773 4.340 -0.009 0.000 0.272 237 L C -0.424 176.439 176.870 -0.011 0.000 1.166 237 L CA -0.056 54.770 54.840 -0.022 0.000 0.880 237 L CB 0.252 42.255 42.059 -0.095 0.000 1.142 237 L HN 0.427 nan 8.230 nan 0.000 0.473 238 L N 3.262 124.483 121.223 -0.004 0.000 2.371 238 L HA 0.551 4.886 4.340 -0.009 0.000 0.262 238 L C -0.234 176.632 176.870 -0.007 0.000 1.006 238 L CA -0.910 53.924 54.840 -0.011 0.000 0.818 238 L CB 1.528 43.573 42.059 -0.023 0.000 1.354 238 L HN 0.519 nan 8.230 nan 0.000 0.415 239 Y N -0.044 120.250 120.300 -0.011 0.000 2.341 239 Y HA 0.567 5.112 4.550 -0.009 0.000 0.340 239 Y C 0.241 176.130 175.900 -0.018 0.000 0.997 239 Y CA -1.072 57.024 58.100 -0.007 0.000 1.149 239 Y CB 0.768 39.225 38.460 -0.004 0.000 1.171 239 Y HN 0.570 nan 8.280 nan 0.000 0.494 240 T N 3.340 117.882 114.554 -0.019 0.000 2.845 240 T HA 0.732 5.077 4.350 -0.009 0.000 0.288 240 T C 0.210 174.892 174.700 -0.029 0.000 0.980 240 T CA 0.562 62.642 62.100 -0.034 0.000 1.071 240 T CB 0.743 69.585 68.868 -0.043 0.000 0.941 240 T HN 1.866 nan 8.240 nan 0.000 0.487 241 A N 0.000 122.799 122.820 -0.034 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486