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 2br5_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFQD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDNA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.387 175.510 -0.206 0.000 1.280 2 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 2 N CB 0.000 38.346 38.487 -0.236 0.000 1.341 3 D N -0.221 120.177 120.400 -0.003 0.000 2.263 3 D HA -0.136 4.504 4.640 0.000 0.000 0.208 3 D C 1.780 178.086 176.300 0.010 0.000 0.971 3 D CA 1.119 55.119 54.000 0.000 0.000 0.867 3 D CB 0.222 41.062 40.800 0.067 0.000 0.929 3 D HN 0.663 nan 8.370 nan 0.000 0.492 4 Y N 0.981 121.363 120.300 0.136 0.000 2.242 4 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 4 Y C 2.195 178.189 175.900 0.157 0.000 1.137 4 Y CA 1.220 59.488 58.100 0.280 0.000 1.181 4 Y CB -0.924 37.732 38.460 0.327 0.000 0.989 4 Y HN -0.124 nan 8.280 nan 0.000 0.527 5 S N -0.173 115.216 115.700 -0.518 0.000 2.562 5 S HA 0.116 4.586 4.470 0.000 0.000 0.221 5 S C 1.238 175.734 174.600 -0.173 0.000 0.975 5 S CA -0.137 57.891 58.200 -0.287 0.000 0.918 5 S CB -0.107 62.843 63.200 -0.416 0.000 0.772 5 S HN 0.351 nan 8.310 nan 0.000 0.531 6 R N 1.113 121.509 120.500 -0.174 0.000 2.515 6 R HA 0.409 4.749 4.340 0.000 0.000 0.294 6 R C -0.090 176.121 176.300 -0.148 0.000 1.021 6 R CA 0.081 56.103 56.100 -0.130 0.000 1.081 6 R CB -0.454 29.780 30.300 -0.110 0.000 1.263 6 R HN 0.535 nan 8.270 nan 0.000 0.557 7 Q N 0.322 119.999 119.800 -0.205 0.000 2.284 7 Q HA 0.341 4.681 4.340 0.000 0.000 0.269 7 Q C -1.740 173.949 176.000 -0.518 0.000 1.026 7 Q CA -0.504 55.072 55.803 -0.379 0.000 0.831 7 Q CB 1.692 30.132 28.738 -0.497 0.000 1.322 7 Q HN -0.089 nan 8.270 nan 0.000 0.419 8 N N 2.122 120.551 118.700 -0.450 0.000 2.405 8 N HA 0.577 5.317 4.740 0.000 0.000 0.299 8 N C -1.691 173.559 175.510 -0.435 0.000 1.075 8 N CA -0.264 52.571 53.050 -0.358 0.000 0.884 8 N CB 0.789 39.204 38.487 -0.120 0.000 1.194 8 N HN 0.461 nan 8.380 nan 0.000 0.491 9 F N 1.558 121.535 119.950 0.044 0.000 2.375 9 F HA 0.351 4.878 4.527 0.000 0.000 0.361 9 F C 1.046 176.869 175.800 0.038 0.000 1.117 9 F CA -0.801 57.227 58.000 0.047 0.000 1.037 9 F CB 0.963 39.992 39.000 0.047 0.000 1.192 9 F HN 0.212 nan 8.300 nan 0.000 0.452 10 Q N 1.319 121.225 119.800 0.176 0.000 2.523 10 Q HA -0.118 4.222 4.340 0.000 0.000 0.283 10 Q C -0.502 175.561 176.000 0.104 0.000 1.140 10 Q CA 0.622 56.497 55.803 0.120 0.000 0.981 10 Q CB 0.467 29.287 28.738 0.136 0.000 1.310 10 Q HN 0.603 nan 8.270 nan 0.000 0.483 11 D N 0.305 120.708 120.400 0.006 0.000 2.329 11 D HA 0.113 4.753 4.640 0.000 0.000 0.232 11 D C 0.099 176.329 176.300 -0.116 0.000 1.088 11 D CA -0.419 53.561 54.000 -0.032 0.000 0.835 11 D CB 0.663 41.428 40.800 -0.058 0.000 1.078 11 D HN 0.245 nan 8.370 nan 0.000 0.495 12 L N 3.774 124.980 121.223 -0.028 0.000 2.478 12 L HA 0.043 4.383 4.340 0.000 0.000 0.223 12 L C 1.734 178.569 176.870 -0.058 0.000 1.140 12 L CA 0.679 55.535 54.840 0.027 0.000 0.842 12 L CB -1.121 41.020 42.059 0.138 0.000 0.953 12 L HN 0.571 nan 8.230 nan 0.000 0.452 13 N N -0.270 118.375 118.700 -0.092 0.000 2.272 13 N HA -0.161 4.579 4.740 0.000 0.000 0.185 13 N C 1.648 177.077 175.510 -0.135 0.000 1.014 13 N CA 0.789 53.791 53.050 -0.081 0.000 0.870 13 N CB -0.037 38.411 38.487 -0.065 0.000 0.975 13 N HN 0.201 nan 8.380 nan 0.000 0.433 14 L N -0.078 120.964 121.223 -0.302 0.000 2.450 14 L HA -0.042 4.299 4.340 0.000 0.000 0.224 14 L C 1.171 177.868 176.870 -0.290 0.000 1.149 14 L CA 1.169 55.789 54.840 -0.367 0.000 0.816 14 L CB -0.797 40.925 42.059 -0.561 0.000 0.932 14 L HN 0.144 nan 8.230 nan 0.000 0.449 15 F N -0.958 119.008 119.950 0.027 0.000 2.653 15 F HA 0.240 4.767 4.527 0.000 0.000 0.304 15 F C 1.606 177.411 175.800 0.008 0.000 1.092 15 F CA -0.556 57.463 58.000 0.032 0.000 1.279 15 F CB -0.256 38.760 39.000 0.028 0.000 1.044 15 F HN -0.126 nan 8.300 nan 0.000 0.564 16 R N 1.128 121.697 120.500 0.116 0.000 2.484 16 R HA 0.395 4.735 4.340 0.000 0.000 0.293 16 R C 1.338 177.686 176.300 0.081 0.000 1.023 16 R CA 0.382 56.518 56.100 0.060 0.000 1.037 16 R CB -1.193 29.109 30.300 0.003 0.000 0.951 16 R HN 0.678 nan 8.270 nan 0.000 0.418 17 G N 0.718 109.600 108.800 0.136 0.000 2.212 17 G HA2 -0.293 3.667 3.960 0.000 0.000 0.266 17 G HA3 -0.293 3.667 3.960 0.000 0.000 0.266 17 G C 0.886 175.905 174.900 0.198 0.000 0.978 17 G CA 0.906 46.115 45.100 0.183 0.000 0.632 17 G HN 0.690 nan 8.290 nan 0.000 0.537 18 L N -1.022 120.325 121.223 0.207 0.000 2.675 18 L HA 0.623 4.963 4.340 0.000 0.000 0.178 18 L C 1.484 178.544 176.870 0.317 0.000 1.135 18 L CA 0.535 55.383 54.840 0.014 0.000 0.855 18 L CB -0.155 41.741 42.059 -0.271 0.000 1.235 18 L HN 1.296 nan 8.230 nan 0.000 0.499 19 G N 0.377 109.398 108.800 0.370 0.000 2.479 19 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 19 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 19 G C -0.114 174.783 174.900 -0.006 0.000 1.295 19 G CA -0.240 45.020 45.100 0.267 0.000 0.922 19 G HN 0.189 nan 8.290 nan 0.000 0.582 20 E N -0.470 119.532 120.200 -0.330 0.000 2.204 20 E HA -0.007 4.344 4.350 0.000 0.000 0.194 20 E C 0.247 176.758 176.600 -0.148 0.000 0.989 20 E CA 1.284 57.294 56.400 -0.650 0.000 0.824 20 E CB 0.231 29.636 29.700 -0.491 0.000 0.756 20 E HN 0.388 nan 8.360 nan 0.000 0.477 21 D N -1.125 119.301 120.400 0.043 0.000 2.788 21 D HA 0.135 4.775 4.640 0.000 0.000 0.247 21 D C -2.208 174.179 176.300 0.145 0.000 1.236 21 D CA -2.331 51.732 54.000 0.105 0.000 0.898 21 D CB 1.816 42.678 40.800 0.104 0.000 1.401 21 D HN -0.308 nan 8.370 nan 0.000 0.549 22 P HA 0.131 nan 4.420 nan 0.000 0.225 22 P C -0.102 177.128 177.300 -0.117 0.000 1.156 22 P CA 0.234 63.220 63.100 -0.190 0.000 0.787 22 P CB 0.182 31.631 31.700 -0.417 0.000 0.802 23 A N -0.098 122.684 122.820 -0.063 0.000 2.425 23 A HA 0.151 4.472 4.320 0.000 0.000 0.249 23 A C -0.480 177.022 177.584 -0.137 0.000 1.084 23 A CA -0.179 51.787 52.037 -0.118 0.000 0.781 23 A CB -0.655 18.246 19.000 -0.165 0.000 1.019 23 A HN 0.129 nan 8.150 nan 0.000 0.490 24 Y N 1.957 122.097 120.300 -0.267 0.000 2.319 24 Y HA 0.455 5.005 4.550 0.000 0.000 0.328 24 Y C -0.175 175.463 175.900 -0.437 0.000 1.133 24 Y CA 0.233 58.197 58.100 -0.226 0.000 1.265 24 Y CB 0.444 38.821 38.460 -0.137 0.000 1.218 24 Y HN 0.737 nan 8.280 nan 0.000 0.508 25 H N 6.065 124.615 119.070 -0.865 0.000 2.782 25 H HA 0.349 4.905 4.556 0.000 0.000 0.347 25 H C -2.396 172.329 175.328 -1.006 0.000 1.038 25 H CA -2.057 53.524 56.048 -0.778 0.000 1.255 25 H CB 1.355 30.904 29.762 -0.355 0.000 1.623 25 H HN 0.545 nan 8.280 nan 0.000 0.525 26 P HA 0.034 nan 4.420 nan 0.000 0.269 26 P C -2.362 174.766 177.300 -0.287 0.000 1.209 26 P CA -1.065 61.794 63.100 -0.402 0.000 0.776 26 P CB 0.289 31.894 31.700 -0.159 0.000 0.876 27 P HA 0.184 nan 4.420 nan 0.000 0.273 27 P C -0.756 176.413 177.300 -0.219 0.000 1.250 27 P CA -0.095 62.778 63.100 -0.377 0.000 0.793 27 P CB 0.580 31.699 31.700 -0.970 0.000 1.011 28 V N 1.058 120.904 119.914 -0.112 0.000 2.733 28 V HA 0.141 4.262 4.120 0.000 0.000 0.306 28 V C -0.501 175.621 176.094 0.047 0.000 1.084 28 V CA -0.808 61.474 62.300 -0.030 0.000 0.905 28 V CB 2.059 33.856 31.823 -0.044 0.000 1.010 28 V HN 0.310 nan 8.190 nan 0.000 0.424 29 L N 4.218 125.479 121.223 0.063 0.000 2.313 29 L HA 0.369 4.710 4.340 0.000 0.000 0.282 29 L C 1.455 178.361 176.870 0.061 0.000 1.092 29 L CA 0.884 55.778 54.840 0.089 0.000 0.831 29 L CB 0.834 42.952 42.059 0.099 0.000 1.159 29 L HN 0.922 nan 8.230 nan 0.000 0.442 30 T N -0.334 114.256 114.554 0.060 0.000 2.953 30 T HA -0.019 4.331 4.350 0.000 0.000 0.247 30 T C 0.775 175.501 174.700 0.043 0.000 1.029 30 T CA 0.682 62.806 62.100 0.041 0.000 1.144 30 T CB 0.123 69.012 68.868 0.034 0.000 0.870 30 T HN 0.629 nan 8.240 nan 0.000 0.446 31 D N 1.280 121.712 120.400 0.053 0.000 2.643 31 D HA 0.216 4.856 4.640 0.000 0.000 0.244 31 D C -0.117 176.240 176.300 0.095 0.000 1.257 31 D CA -0.600 53.435 54.000 0.058 0.000 0.831 31 D CB -0.027 40.798 40.800 0.042 0.000 1.043 31 D HN 0.652 nan 8.370 nan 0.000 0.488 32 R N -1.427 119.140 120.500 0.111 0.000 3.112 32 R HA 0.364 4.704 4.340 0.000 0.000 0.271 32 R C -3.160 173.232 176.300 0.153 0.000 1.008 32 R CA -1.199 55.012 56.100 0.185 0.000 0.903 32 R CB -0.610 29.847 30.300 0.262 0.000 1.267 32 R HN -0.206 nan 8.270 nan 0.000 0.514 33 P HA 0.103 nan 4.420 nan 0.000 0.271 33 P C -0.342 177.048 177.300 0.151 0.000 1.218 33 P CA -0.547 62.614 63.100 0.101 0.000 0.780 33 P CB 1.328 33.043 31.700 0.026 0.000 0.901 34 R N 1.436 121.999 120.500 0.105 0.000 2.096 34 R HA -0.109 4.232 4.340 0.000 0.000 0.235 34 R C -0.309 176.072 176.300 0.134 0.000 1.127 34 R CA 1.419 57.586 56.100 0.112 0.000 0.968 34 R CB -0.218 30.128 30.300 0.075 0.000 0.861 34 R HN 0.506 nan 8.270 nan 0.000 0.440 35 D N 0.336 120.804 120.400 0.113 0.000 2.485 35 D HA 0.046 4.686 4.640 0.000 0.000 0.221 35 D C -1.187 175.197 176.300 0.140 0.000 1.112 35 D CA -0.193 53.877 54.000 0.118 0.000 0.911 35 D CB 0.299 41.135 40.800 0.061 0.000 1.019 35 D HN 0.202 nan 8.370 nan 0.000 0.516 36 W N 5.120 126.444 121.300 0.040 0.000 2.304 36 W HA 0.223 4.884 4.660 0.000 0.000 0.313 36 W C -2.187 174.370 176.519 0.063 0.000 1.323 36 W CA -1.982 55.388 57.345 0.041 0.000 1.223 36 W CB 0.864 30.342 29.460 0.031 0.000 1.237 36 W HN 0.256 nan 8.180 nan 0.000 0.535 37 P HA 0.048 nan 4.420 nan 0.000 0.279 37 P C 0.407 177.835 177.300 0.214 0.000 1.239 37 P CA -0.274 62.840 63.100 0.023 0.000 0.789 37 P CB 1.601 33.228 31.700 -0.122 0.000 0.933 38 L N 2.179 123.521 121.223 0.198 0.000 2.291 38 L HA -0.109 4.231 4.340 0.000 0.000 0.214 38 L C 1.893 178.898 176.870 0.225 0.000 1.120 38 L CA 1.665 56.653 54.840 0.246 0.000 0.799 38 L CB -1.266 40.872 42.059 0.132 0.000 0.925 38 L HN 0.447 nan 8.230 nan 0.000 0.446 39 D N -0.419 120.072 120.400 0.151 0.000 2.219 39 D HA -0.207 4.433 4.640 0.000 0.000 0.205 39 D C 1.447 177.859 176.300 0.187 0.000 0.970 39 D CA 1.075 55.152 54.000 0.128 0.000 0.851 39 D CB -0.273 40.567 40.800 0.066 0.000 0.943 39 D HN 0.272 nan 8.370 nan 0.000 0.488 40 R N -0.863 119.788 120.500 0.252 0.000 2.694 40 R HA 0.166 4.506 4.340 0.000 0.000 0.334 40 R C 0.613 177.243 176.300 0.549 0.000 1.143 40 R CA -0.504 55.804 56.100 0.348 0.000 1.073 40 R CB -0.436 30.025 30.300 0.268 0.000 1.366 40 R HN 0.215 nan 8.270 nan 0.000 0.577 41 W N 1.332 122.787 121.300 0.258 0.000 2.342 41 W HA -0.210 4.450 4.660 0.000 0.000 0.297 41 W C 1.825 178.363 176.519 0.031 0.000 1.213 41 W CA 1.875 59.316 57.345 0.160 0.000 1.251 41 W CB 0.086 29.605 29.460 0.098 0.000 1.136 41 W HN 0.187 nan 8.180 nan 0.000 0.526 42 A N 0.502 123.413 122.820 0.152 0.000 1.933 42 A HA -0.215 4.105 4.320 0.000 0.000 0.218 42 A C 1.695 179.144 177.584 -0.224 0.000 1.175 42 A CA 1.814 53.777 52.037 -0.123 0.000 0.628 42 A CB -0.771 18.296 19.000 0.111 0.000 0.814 42 A HN 0.530 nan 8.150 nan 0.000 0.444 43 E N 0.270 120.437 120.200 -0.055 0.000 2.511 43 E HA 0.264 4.614 4.350 0.000 0.000 0.196 43 E C 0.744 177.174 176.600 -0.283 0.000 1.066 43 E CA 0.032 56.417 56.400 -0.024 0.000 0.871 43 E CB -0.196 29.635 29.700 0.218 0.000 0.863 43 E HN 0.597 nan 8.360 nan 0.000 0.520 44 A N 3.226 125.607 122.820 -0.731 0.000 2.462 44 A HA 0.188 4.509 4.320 0.000 0.000 0.243 44 A C -2.012 175.087 177.584 -0.809 0.000 1.076 44 A CA -1.207 49.991 52.037 -1.398 0.000 0.773 44 A CB -0.141 17.964 19.000 -1.492 0.000 1.010 44 A HN -0.052 nan 8.150 nan 0.000 0.493 45 P HA 0.219 nan 4.420 nan 0.000 0.271 45 P C 0.043 177.132 177.300 -0.353 0.000 1.218 45 P CA -0.226 62.638 63.100 -0.394 0.000 0.780 45 P CB 0.665 32.198 31.700 -0.278 0.000 0.901 46 R N 0.760 121.103 120.500 -0.262 0.000 2.334 46 R HA 0.077 4.417 4.340 0.000 0.000 0.212 46 R C 0.777 176.975 176.300 -0.171 0.000 0.897 46 R CA 0.157 56.123 56.100 -0.223 0.000 1.056 46 R CB 0.093 30.275 30.300 -0.196 0.000 1.046 46 R HN 0.669 nan 8.270 nan 0.000 0.513 47 D N 0.237 120.540 120.400 -0.162 0.000 2.383 47 D HA -0.048 4.592 4.640 0.000 0.000 0.248 47 D C 1.147 177.339 176.300 -0.179 0.000 1.170 47 D CA -0.475 53.437 54.000 -0.148 0.000 0.977 47 D CB 1.422 42.147 40.800 -0.124 0.000 1.120 47 D HN -0.186 nan 8.370 nan 0.000 0.481 48 L N 0.771 121.859 121.223 -0.224 0.000 2.083 48 L HA 0.038 4.378 4.340 0.000 0.000 0.209 48 L C 1.962 178.584 176.870 -0.413 0.000 1.083 48 L CA 2.569 57.189 54.840 -0.367 0.000 0.752 48 L CB -0.859 40.901 42.059 -0.499 0.000 0.899 48 L HN 0.959 nan 8.230 nan 0.000 0.433 49 G N -2.778 105.862 108.800 -0.266 0.000 2.217 49 G HA2 -0.324 3.637 3.960 0.000 0.000 0.246 49 G HA3 -0.324 3.637 3.960 0.000 0.000 0.246 49 G C 0.201 175.102 174.900 0.001 0.000 0.990 49 G CA 0.392 45.429 45.100 -0.105 0.000 0.627 49 G HN 0.654 nan 8.290 nan 0.000 0.522 50 Y N -0.895 119.397 120.300 -0.013 0.000 2.677 50 Y HA 0.831 5.381 4.550 0.000 0.000 0.334 50 Y C 0.129 176.024 175.900 -0.007 0.000 1.154 50 Y CA -1.157 56.937 58.100 -0.009 0.000 1.070 50 Y CB 0.677 39.130 38.460 -0.011 0.000 1.294 50 Y HN 0.425 nan 8.280 nan 0.000 0.475 51 S N 0.837 116.689 115.700 0.254 0.000 2.549 51 S HA 0.125 4.595 4.470 0.000 0.000 0.279 51 S C 0.115 174.837 174.600 0.204 0.000 1.321 51 S CA -0.139 58.160 58.200 0.164 0.000 1.054 51 S CB -0.113 63.187 63.200 0.166 0.000 0.899 51 S HN 0.761 nan 8.310 nan 0.000 0.497 52 D N 4.327 124.781 120.400 0.091 0.000 2.460 52 D HA 0.002 4.642 4.640 0.000 0.000 0.229 52 D C 0.872 177.215 176.300 0.072 0.000 1.170 52 D CA -0.263 53.763 54.000 0.042 0.000 0.827 52 D CB -0.589 40.203 40.800 -0.014 0.000 0.973 52 D HN 0.581 nan 8.370 nan 0.000 0.496 53 F N 0.941 120.893 119.950 0.003 0.000 2.039 53 F HA -0.020 4.507 4.527 0.000 0.000 0.294 53 F C 0.767 176.570 175.800 0.004 0.000 1.130 53 F CA 1.062 59.068 58.000 0.010 0.000 1.189 53 F CB 0.240 39.250 39.000 0.017 0.000 0.983 53 F HN 0.043 nan 8.300 nan 0.000 0.471 54 S N 0.987 116.322 115.700 -0.608 0.000 2.386 54 S HA 0.339 4.809 4.470 0.000 0.000 0.152 54 S C -2.070 172.336 174.600 -0.324 0.000 1.511 54 S CA -0.931 56.911 58.200 -0.596 0.000 1.246 54 S CB 0.661 63.328 63.200 -0.888 0.000 1.338 54 S HN 0.247 nan 8.310 nan 0.000 0.409 55 P HA 0.212 nan 4.420 nan 0.000 0.262 55 P C -0.398 176.730 177.300 -0.287 0.000 1.304 55 P CA -0.117 62.805 63.100 -0.297 0.000 0.859 55 P CB -0.157 31.380 31.700 -0.270 0.000 1.310 56 Y N 1.306 121.594 120.300 -0.020 0.000 2.335 56 Y HA 0.368 4.918 4.550 0.000 0.000 0.323 56 Y C 1.393 177.208 175.900 -0.140 0.000 1.224 56 Y CA -0.575 57.482 58.100 -0.072 0.000 1.241 56 Y CB 1.125 39.519 38.460 -0.111 0.000 1.235 56 Y HN -0.012 nan 8.280 nan 0.000 0.492 57 Q N 1.150 120.928 119.800 -0.036 0.000 2.687 57 Q HA 0.475 4.815 4.340 0.000 0.000 0.305 57 Q C -1.912 174.077 176.000 -0.017 0.000 1.006 57 Q CA -1.127 54.523 55.803 -0.255 0.000 0.763 57 Q CB 2.875 31.071 28.738 -0.903 0.000 1.506 57 Q HN 0.807 nan 8.270 nan 0.000 0.459 58 W N 1.442 122.581 121.300 -0.268 0.000 2.957 58 W HA 0.319 4.979 4.660 0.000 0.000 0.327 58 W C -0.837 175.613 176.519 -0.114 0.000 1.039 58 W CA -0.484 56.779 57.345 -0.138 0.000 1.257 58 W CB 1.141 30.565 29.460 -0.059 0.000 1.238 58 W HN 0.929 nan 8.180 nan 0.000 0.406 59 R N 3.147 123.268 120.500 -0.633 0.000 3.516 59 R HA -0.223 4.117 4.340 0.000 0.000 0.271 59 R C 0.923 177.083 176.300 -0.233 0.000 1.098 59 R CA 1.514 57.331 56.100 -0.472 0.000 0.732 59 R CB -1.944 28.058 30.300 -0.497 0.000 1.152 59 R HN 1.228 nan 8.270 nan 0.000 0.455 60 G N -0.769 107.892 108.800 -0.232 0.000 2.179 60 G HA2 -0.330 3.631 3.960 0.000 0.000 0.260 60 G HA3 -0.330 3.631 3.960 0.000 0.000 0.260 60 G C 0.213 175.075 174.900 -0.063 0.000 0.977 60 G CA 0.441 45.476 45.100 -0.108 0.000 0.641 60 G HN 0.280 nan 8.290 nan 0.000 0.533 61 L N 0.471 121.641 121.223 -0.089 0.000 2.379 61 L HA 0.570 4.910 4.340 0.000 0.000 0.269 61 L C 1.332 178.162 176.870 -0.067 0.000 1.084 61 L CA -1.124 53.703 54.840 -0.022 0.000 0.802 61 L CB 0.830 42.917 42.059 0.047 0.000 1.175 61 L HN 0.067 nan 8.230 nan 0.000 0.448 62 R N 2.014 122.519 120.500 0.009 0.000 2.643 62 R HA 0.345 4.685 4.340 0.000 0.000 0.270 62 R C -0.608 175.709 176.300 0.028 0.000 1.061 62 R CA -0.126 55.996 56.100 0.036 0.000 1.107 62 R CB 0.577 30.954 30.300 0.128 0.000 0.999 62 R HN 0.424 nan 8.270 nan 0.000 0.460 63 M N 4.024 123.630 119.600 0.009 0.000 2.142 63 M HA 0.190 4.670 4.480 0.000 0.000 0.299 63 M C 0.326 176.614 176.300 -0.021 0.000 0.960 63 M CA -0.309 54.967 55.300 -0.041 0.000 0.920 63 M CB 1.886 34.413 32.600 -0.121 0.000 1.541 63 M HN 0.573 nan 8.290 nan 0.000 0.429 64 L N 1.551 122.755 121.223 -0.033 0.000 2.558 64 L HA 0.127 4.467 4.340 0.000 0.000 0.225 64 L C 0.453 177.280 176.870 -0.071 0.000 1.128 64 L CA 0.530 55.349 54.840 -0.034 0.000 0.868 64 L CB -0.198 41.854 42.059 -0.011 0.000 1.006 64 L HN 0.529 nan 8.230 nan 0.000 0.454 65 K N 1.900 122.196 120.400 -0.172 0.000 2.262 65 K HA 0.184 4.504 4.320 0.000 0.000 0.282 65 K C -0.477 175.912 176.600 -0.352 0.000 1.066 65 K CA -0.524 55.620 56.287 -0.240 0.000 0.901 65 K CB 1.000 33.283 32.500 -0.362 0.000 1.089 65 K HN 0.048 nan 8.250 nan 0.000 0.476 66 D N 2.945 123.164 120.400 -0.302 0.000 2.398 66 D HA 0.065 4.706 4.640 0.000 0.000 0.247 66 D C -1.514 174.427 176.300 -0.598 0.000 1.227 66 D CA -1.731 51.911 54.000 -0.596 0.000 0.980 66 D CB 0.299 40.913 40.800 -0.311 0.000 1.106 66 D HN 0.151 nan 8.370 nan 0.000 0.493 67 P HA -0.174 nan 4.420 nan 0.000 0.218 67 P C 0.426 177.575 177.300 -0.253 0.000 1.148 67 P CA 1.158 63.994 63.100 -0.440 0.000 0.822 67 P CB 0.199 31.682 31.700 -0.362 0.000 0.784 68 D N -0.448 119.829 120.400 -0.205 0.000 2.097 68 D HA -0.088 4.552 4.640 0.000 0.000 0.197 68 D C 1.874 178.112 176.300 -0.105 0.000 0.984 68 D CA 1.440 55.369 54.000 -0.118 0.000 0.826 68 D CB -0.652 40.097 40.800 -0.084 0.000 0.973 68 D HN 0.145 nan 8.370 nan 0.000 0.460 69 T N 1.596 116.074 114.554 -0.127 0.000 2.699 69 T HA -0.199 4.152 4.350 0.000 0.000 0.268 69 T C 2.017 176.692 174.700 -0.041 0.000 1.036 69 T CA 1.217 63.264 62.100 -0.088 0.000 1.147 69 T CB -0.224 68.605 68.868 -0.065 0.000 0.862 69 T HN 0.242 nan 8.240 nan 0.000 0.446 70 Q N 0.397 120.092 119.800 -0.175 0.000 2.170 70 Q HA 0.002 4.342 4.340 0.000 0.000 0.203 70 Q C 2.666 178.772 176.000 0.177 0.000 0.976 70 Q CA 1.337 57.055 55.803 -0.142 0.000 0.858 70 Q CB -0.279 28.206 28.738 -0.421 0.000 0.907 70 Q HN 0.572 nan 8.270 nan 0.000 0.433 71 A N 0.126 122.972 122.820 0.044 0.000 1.930 71 A HA -0.103 4.217 4.320 0.000 0.000 0.217 71 A C 2.283 179.915 177.584 0.081 0.000 1.175 71 A CA 1.040 53.105 52.037 0.046 0.000 0.627 71 A CB -0.469 18.514 19.000 -0.028 0.000 0.815 71 A HN 0.196 nan 8.150 nan 0.000 0.443 72 V N -1.467 118.453 119.914 0.010 0.000 2.270 72 V HA -0.278 3.842 4.120 0.000 0.000 0.245 72 V C 2.306 178.291 176.094 -0.182 0.000 1.043 72 V CA 1.925 64.167 62.300 -0.097 0.000 1.014 72 V CB -1.144 30.559 31.823 -0.199 0.000 0.645 72 V HN 0.677 nan 8.190 nan 0.000 0.447 73 Y N -0.455 119.871 120.300 0.044 0.000 2.315 73 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 73 Y C 2.704 178.648 175.900 0.074 0.000 1.154 73 Y CA 1.916 60.076 58.100 0.101 0.000 1.229 73 Y CB -0.315 38.374 38.460 0.381 0.000 0.980 73 Y HN 0.383 nan 8.280 nan 0.000 0.540 74 H N 0.473 119.647 119.070 0.174 0.000 2.333 74 H HA -0.127 4.429 4.556 0.000 0.000 0.302 74 H C 1.261 176.632 175.328 0.073 0.000 1.075 74 H CA 1.939 58.033 56.048 0.077 0.000 1.348 74 H CB -0.125 29.679 29.762 0.070 0.000 1.393 74 H HN 0.279 nan 8.280 nan 0.000 0.509 75 D N 0.463 121.071 120.400 0.347 0.000 2.117 75 D HA -0.154 4.486 4.640 0.000 0.000 0.197 75 D C 2.498 178.876 176.300 0.131 0.000 0.987 75 D CA 1.071 55.257 54.000 0.310 0.000 0.829 75 D CB -0.374 40.599 40.800 0.288 0.000 0.961 75 D HN 0.375 nan 8.370 nan 0.000 0.460 76 M N -0.322 119.150 119.600 -0.214 0.000 2.175 76 M HA -0.136 4.344 4.480 0.000 0.000 0.264 76 M C 1.423 177.640 176.300 -0.139 0.000 1.063 76 M CA 0.983 56.032 55.300 -0.417 0.000 1.119 76 M CB 0.113 32.247 32.600 -0.776 0.000 1.377 76 M HN -0.008 nan 8.290 nan 0.000 0.415 77 L N -0.451 120.736 121.223 -0.060 0.000 2.093 77 L HA -0.206 4.134 4.340 0.000 0.000 0.208 77 L C 2.153 179.034 176.870 0.018 0.000 1.085 77 L CA 1.760 56.574 54.840 -0.043 0.000 0.755 77 L CB -1.236 40.774 42.059 -0.082 0.000 0.904 77 L HN 0.565 nan 8.230 nan 0.000 0.435 78 W N 0.578 121.790 121.300 -0.147 0.000 2.379 78 W HA -0.206 4.454 4.660 0.000 0.000 0.307 78 W C 2.331 178.844 176.519 -0.010 0.000 1.200 78 W CA 1.794 59.085 57.345 -0.089 0.000 1.297 78 W CB 0.147 29.581 29.460 -0.044 0.000 1.140 78 W HN 0.326 nan 8.180 nan 0.000 0.507 79 E N 0.387 120.633 120.200 0.076 0.000 2.015 79 E HA -0.236 4.114 4.350 0.000 0.000 0.191 79 E C 2.440 179.029 176.600 -0.018 0.000 0.991 79 E CA 1.191 57.607 56.400 0.027 0.000 0.802 79 E CB -0.643 29.172 29.700 0.193 0.000 0.759 79 E HN 0.182 nan 8.360 nan 0.000 0.447 80 L N 0.603 121.839 121.223 0.022 0.000 2.109 80 L HA -0.015 4.325 4.340 0.000 0.000 0.207 80 L C 0.347 177.204 176.870 -0.021 0.000 1.086 80 L CA 0.915 55.779 54.840 0.040 0.000 0.760 80 L CB -0.143 41.962 42.059 0.078 0.000 0.910 80 L HN 0.241 nan 8.230 nan 0.000 0.437 81 R N -0.006 120.452 120.500 -0.069 0.000 3.059 81 R HA -0.123 4.217 4.340 0.000 0.000 0.251 81 R C -2.270 174.000 176.300 -0.050 0.000 0.886 81 R CA -0.100 55.948 56.100 -0.087 0.000 0.634 81 R CB -1.658 28.564 30.300 -0.129 0.000 1.282 81 R HN 0.335 nan 8.270 nan 0.000 0.487 82 P HA 0.013 nan 4.420 nan 0.000 0.271 82 P C 0.056 177.328 177.300 -0.047 0.000 1.216 82 P CA -0.098 62.979 63.100 -0.039 0.000 0.771 82 P CB 0.967 32.624 31.700 -0.072 0.000 0.864 83 R N 0.962 121.445 120.500 -0.028 0.000 2.153 83 R HA 0.134 4.474 4.340 0.000 0.000 0.218 83 R C 0.399 176.667 176.300 -0.052 0.000 1.072 83 R CA 1.234 57.318 56.100 -0.027 0.000 0.990 83 R CB -0.119 30.186 30.300 0.009 0.000 0.889 83 R HN 0.518 nan 8.270 nan 0.000 0.452 84 T N -0.513 113.994 114.554 -0.080 0.000 2.933 84 T HA 0.547 4.897 4.350 0.000 0.000 0.305 84 T C -0.765 173.847 174.700 -0.147 0.000 1.092 84 T CA -0.548 61.491 62.100 -0.101 0.000 1.008 84 T CB 2.211 71.022 68.868 -0.095 0.000 1.102 84 T HN -0.119 nan 8.240 nan 0.000 0.469 85 I N 2.081 122.530 120.570 -0.202 0.000 2.498 85 I HA 0.519 4.689 4.170 0.000 0.000 0.290 85 I C -0.855 175.077 176.117 -0.308 0.000 1.032 85 I CA -1.067 60.032 61.300 -0.335 0.000 1.073 85 I CB 2.163 39.810 38.000 -0.588 0.000 1.251 85 I HN 0.292 nan 8.210 nan 0.000 0.426 86 V N 5.547 125.252 119.914 -0.349 0.000 2.326 86 V HA 0.311 4.431 4.120 0.000 0.000 0.281 86 V C 0.003 175.780 176.094 -0.527 0.000 1.015 86 V CA -0.713 61.347 62.300 -0.400 0.000 0.823 86 V CB 1.225 32.764 31.823 -0.473 0.000 1.009 86 V HN 0.581 nan 8.190 nan 0.000 0.436 87 E N 3.845 123.831 120.200 -0.356 0.000 2.313 87 E HA 0.404 4.754 4.350 0.000 0.000 0.276 87 E C -0.826 175.620 176.600 -0.256 0.000 1.031 87 E CA -0.260 55.973 56.400 -0.278 0.000 0.857 87 E CB 2.142 31.774 29.700 -0.114 0.000 1.040 87 E HN 0.512 nan 8.360 nan 0.000 0.408 88 L N 2.099 123.169 121.223 -0.255 0.000 2.294 88 L HA 0.409 4.749 4.340 0.000 0.000 0.283 88 L C 0.099 176.928 176.870 -0.068 0.000 1.015 88 L CA -0.207 54.556 54.840 -0.129 0.000 0.831 88 L CB 1.148 43.141 42.059 -0.110 0.000 1.217 88 L HN 0.725 nan 8.230 nan 0.000 0.420 89 G N 3.180 111.974 108.800 -0.011 0.000 3.292 89 G HA2 -0.137 3.823 3.960 0.000 0.000 0.636 89 G HA3 -0.137 3.823 3.960 0.000 0.000 0.636 89 G C -0.068 174.857 174.900 0.042 0.000 1.069 89 G CA -0.320 44.793 45.100 0.022 0.000 0.890 89 G HN 0.437 nan 8.290 nan 0.000 0.427 90 V N 3.532 123.492 119.914 0.077 0.000 2.795 90 V HA 0.148 4.268 4.120 0.000 0.000 0.243 90 V C 1.698 177.900 176.094 0.180 0.000 1.069 90 V CA 2.194 64.547 62.300 0.088 0.000 1.089 90 V CB -1.031 30.823 31.823 0.052 0.000 0.756 90 V HN 1.616 nan 8.190 nan 0.000 0.471 91 Y N 2.305 122.624 120.300 0.032 0.000 2.800 91 Y HA -0.504 4.046 4.550 0.000 0.000 0.472 91 Y C 1.818 177.744 175.900 0.044 0.000 1.131 91 Y CA 2.430 60.558 58.100 0.047 0.000 2.768 91 Y CB -1.618 36.875 38.460 0.055 0.000 1.151 91 Y HN 0.481 nan 8.280 nan 0.000 0.615 92 N N 1.568 120.132 118.700 -0.226 0.000 2.322 92 N HA 0.256 4.996 4.740 0.000 0.000 0.181 92 N C 1.556 177.009 175.510 -0.094 0.000 1.088 92 N CA 1.477 54.330 53.050 -0.329 0.000 0.885 92 N CB 1.034 39.245 38.487 -0.461 0.000 1.013 92 N HN 1.480 nan 8.380 nan 0.000 0.472 93 G N -0.488 108.309 108.800 -0.004 0.000 2.179 93 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 93 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 93 G C 0.980 175.913 174.900 0.055 0.000 0.990 93 G CA 0.355 45.470 45.100 0.025 0.000 0.646 93 G HN 0.618 nan 8.290 nan 0.000 0.517 94 G N 1.316 110.150 108.800 0.056 0.000 2.459 94 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 94 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 94 G C 2.207 177.139 174.900 0.053 0.000 1.183 94 G CA 2.679 47.825 45.100 0.077 0.000 0.776 94 G HN 1.670 nan 8.290 nan 0.000 0.552 95 S N 0.192 115.896 115.700 0.007 0.000 2.406 95 S HA 0.021 4.491 4.470 0.000 0.000 0.228 95 S C 2.318 176.974 174.600 0.094 0.000 1.020 95 S CA 1.050 59.223 58.200 -0.046 0.000 0.965 95 S CB -0.271 62.867 63.200 -0.103 0.000 0.798 95 S HN 0.079 nan 8.310 nan 0.000 0.488 96 L N 2.364 123.665 121.223 0.131 0.000 1.997 96 L HA -0.065 4.275 4.340 0.000 0.000 0.216 96 L C 3.096 180.027 176.870 0.102 0.000 1.074 96 L CA 2.061 56.981 54.840 0.134 0.000 0.763 96 L CB -1.327 40.771 42.059 0.066 0.000 0.890 96 L HN 0.474 nan 8.230 nan 0.000 0.434 97 A N -2.092 120.788 122.820 0.100 0.000 1.930 97 A HA -0.267 4.053 4.320 0.000 0.000 0.217 97 A C 2.129 179.749 177.584 0.060 0.000 1.175 97 A CA 1.452 53.570 52.037 0.135 0.000 0.627 97 A CB -1.244 17.900 19.000 0.240 0.000 0.815 97 A HN 0.623 nan 8.150 nan 0.000 0.443 98 W N -0.141 120.947 121.300 -0.355 0.000 2.335 98 W HA -0.184 4.476 4.660 0.000 0.000 0.311 98 W C 1.780 177.952 176.519 -0.578 0.000 1.213 98 W CA 1.883 58.690 57.345 -0.896 0.000 1.274 98 W CB -0.616 28.183 29.460 -1.101 0.000 1.148 98 W HN 0.306 nan 8.180 nan 0.000 0.498 99 F N 0.246 119.950 119.950 -0.409 0.000 2.171 99 F HA -0.188 4.340 4.527 0.000 0.000 0.300 99 F C 2.813 178.377 175.800 -0.393 0.000 1.090 99 F CA 1.676 59.366 58.000 -0.517 0.000 1.293 99 F CB -0.573 38.248 39.000 -0.298 0.000 1.013 99 F HN -0.217 nan 8.300 nan 0.000 0.486 100 R N 0.843 121.312 120.500 -0.051 0.000 2.073 100 R HA -0.126 4.214 4.340 0.000 0.000 0.229 100 R C 1.489 177.747 176.300 -0.070 0.000 1.120 100 R CA 1.743 57.816 56.100 -0.045 0.000 0.967 100 R CB -0.698 29.601 30.300 -0.002 0.000 0.862 100 R HN 0.179 nan 8.270 nan 0.000 0.436 101 D N 0.842 121.198 120.400 -0.073 0.000 2.097 101 D HA -0.125 4.515 4.640 0.000 0.000 0.197 101 D C 2.041 178.278 176.300 -0.106 0.000 0.984 101 D CA 0.818 54.820 54.000 0.003 0.000 0.826 101 D CB -0.228 40.716 40.800 0.240 0.000 0.973 101 D HN 0.175 nan 8.370 nan 0.000 0.460 102 L N 0.769 121.783 121.223 -0.349 0.000 2.083 102 L HA -0.167 4.173 4.340 0.000 0.000 0.209 102 L C 2.502 179.232 176.870 -0.233 0.000 1.083 102 L CA 1.574 56.176 54.840 -0.398 0.000 0.752 102 L CB -0.403 41.155 42.059 -0.836 0.000 0.899 102 L HN 0.187 nan 8.230 nan 0.000 0.433 103 T N -3.815 110.625 114.554 -0.190 0.000 2.857 103 T HA -0.199 4.152 4.350 0.000 0.000 0.266 103 T C 1.919 176.585 174.700 -0.056 0.000 1.048 103 T CA 0.684 62.720 62.100 -0.108 0.000 1.139 103 T CB -0.194 68.618 68.868 -0.094 0.000 0.874 103 T HN 0.167 nan 8.240 nan 0.000 0.455 104 K N 0.853 121.223 120.400 -0.050 0.000 2.063 104 K HA -0.030 4.291 4.320 0.000 0.000 0.208 104 K C 2.147 178.748 176.600 0.002 0.000 1.048 104 K CA 1.544 57.821 56.287 -0.016 0.000 0.928 104 K CB -0.372 32.125 32.500 -0.004 0.000 0.713 104 K HN 0.488 nan 8.250 nan 0.000 0.442 105 I N 0.100 120.670 120.570 -0.001 0.000 2.617 105 I HA -0.168 4.003 4.170 0.000 0.000 0.256 105 I C 1.988 178.137 176.117 0.055 0.000 1.167 105 I CA 0.826 62.141 61.300 0.025 0.000 1.469 105 I CB -0.100 37.916 38.000 0.027 0.000 1.098 105 I HN 0.043 nan 8.210 nan 0.000 0.436 106 M N 0.709 120.348 119.600 0.065 0.000 2.618 106 M HA 0.206 4.686 4.480 0.000 0.000 0.240 106 M C 1.326 177.702 176.300 0.127 0.000 1.123 106 M CA 0.635 56.048 55.300 0.188 0.000 1.060 106 M CB -0.035 32.701 32.600 0.226 0.000 1.535 106 M HN 0.444 nan 8.290 nan 0.000 0.507 107 G N 2.146 110.981 108.800 0.058 0.000 2.176 107 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 107 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 107 G C -0.113 174.787 174.900 -0.002 0.000 1.024 107 G CA -0.166 44.952 45.100 0.028 0.000 0.755 107 G HN 0.493 nan 8.290 nan 0.000 0.507 108 I N 0.574 121.136 120.570 -0.013 0.000 2.331 108 I HA 0.269 4.439 4.170 0.000 0.000 0.292 108 I C 0.164 176.263 176.117 -0.031 0.000 0.998 108 I CA -0.701 60.579 61.300 -0.034 0.000 1.267 108 I CB 1.479 39.449 38.000 -0.050 0.000 1.386 108 I HN 0.114 nan 8.210 nan 0.000 0.476 109 D N 6.550 126.934 120.400 -0.027 0.000 2.470 109 D HA 0.117 4.758 4.640 0.000 0.000 0.226 109 D C -0.938 175.346 176.300 -0.028 0.000 1.196 109 D CA -0.039 53.948 54.000 -0.022 0.000 0.979 109 D CB 0.370 41.161 40.800 -0.013 0.000 1.059 109 D HN 0.437 nan 8.370 nan 0.000 0.515 110 C N 4.214 123.492 119.300 -0.038 0.000 2.379 110 C HA 0.513 4.974 4.460 0.000 0.000 0.323 110 C C -0.461 174.498 174.990 -0.051 0.000 1.262 110 C CA -0.692 58.295 59.018 -0.053 0.000 1.581 110 C CB 0.657 28.352 27.740 -0.074 0.000 2.221 110 C HN 0.556 nan 8.230 nan 0.000 0.497 111 Q N 3.004 122.773 119.800 -0.051 0.000 2.296 111 Q HA 0.527 4.868 4.340 0.000 0.000 0.257 111 Q C -0.632 175.320 176.000 -0.079 0.000 0.942 111 Q CA 0.084 55.857 55.803 -0.050 0.000 0.939 111 Q CB 1.387 30.107 28.738 -0.030 0.000 1.198 111 Q HN 0.684 nan 8.270 nan 0.000 0.429 112 V N 5.672 125.539 119.914 -0.078 0.000 2.407 112 V HA 0.446 4.566 4.120 0.000 0.000 0.278 112 V C -0.091 175.945 176.094 -0.097 0.000 1.037 112 V CA -0.481 61.757 62.300 -0.103 0.000 0.900 112 V CB 1.114 32.900 31.823 -0.062 0.000 0.983 112 V HN 0.677 nan 8.190 nan 0.000 0.459 113 I N 3.923 124.421 120.570 -0.119 0.000 2.410 113 I HA 0.573 4.744 4.170 0.000 0.000 0.286 113 I C 0.612 176.661 176.117 -0.112 0.000 1.009 113 I CA -0.123 61.112 61.300 -0.107 0.000 1.111 113 I CB 1.847 39.817 38.000 -0.051 0.000 1.262 113 I HN 0.718 nan 8.210 nan 0.000 0.443 114 G N 7.260 115.999 108.800 -0.102 0.000 2.335 114 G HA2 0.747 4.707 3.960 0.000 0.000 0.316 114 G HA3 0.747 4.707 3.960 0.000 0.000 0.316 114 G C -0.721 174.158 174.900 -0.033 0.000 1.129 114 G CA -0.328 44.731 45.100 -0.068 0.000 0.899 114 G HN 0.451 nan 8.290 nan 0.000 0.448 115 I N 1.608 122.176 120.570 -0.004 0.000 2.603 115 I HA 0.518 4.688 4.170 0.000 0.000 0.300 115 I C -0.760 175.372 176.117 0.026 0.000 1.017 115 I CA -0.650 60.673 61.300 0.038 0.000 1.098 115 I CB 2.458 40.494 38.000 0.061 0.000 1.279 115 I HN 0.317 nan 8.210 nan 0.000 0.437 116 D N 3.213 123.629 120.400 0.027 0.000 2.685 116 D HA 0.200 4.840 4.640 0.000 0.000 0.236 116 D C 0.355 176.670 176.300 0.024 0.000 1.233 116 D CA -0.580 53.441 54.000 0.034 0.000 0.760 116 D CB 2.028 42.858 40.800 0.050 0.000 1.410 116 D HN 0.406 nan 8.370 nan 0.000 0.439 117 R N 0.242 120.761 120.500 0.032 0.000 2.113 117 R HA -0.182 4.158 4.340 0.000 0.000 0.244 117 R C 0.123 176.443 176.300 0.034 0.000 1.142 117 R CA 1.682 57.800 56.100 0.029 0.000 0.953 117 R CB 0.053 30.379 30.300 0.043 0.000 0.860 117 R HN 0.302 nan 8.270 nan 0.000 0.438 118 D N -1.219 119.209 120.400 0.048 0.000 2.328 118 D HA 0.099 4.739 4.640 0.000 0.000 0.243 118 D C -0.113 176.218 176.300 0.053 0.000 1.324 118 D CA -0.158 53.873 54.000 0.051 0.000 0.966 118 D CB 0.756 41.595 40.800 0.065 0.000 1.324 118 D HN -0.055 nan 8.370 nan 0.000 0.549 119 L N 2.050 123.295 121.223 0.036 0.000 2.592 119 L HA 0.076 4.416 4.340 0.000 0.000 0.227 119 L C 2.175 179.054 176.870 0.015 0.000 1.127 119 L CA 0.408 55.263 54.840 0.025 0.000 0.884 119 L CB -0.097 41.973 42.059 0.018 0.000 1.065 119 L HN 0.373 nan 8.230 nan 0.000 0.457 120 S N -0.252 115.461 115.700 0.022 0.000 2.469 120 S HA -0.179 4.292 4.470 0.000 0.000 0.238 120 S C 1.972 176.574 174.600 0.003 0.000 0.998 120 S CA 0.725 58.934 58.200 0.015 0.000 0.957 120 S CB -0.175 63.040 63.200 0.025 0.000 0.764 120 S HN 0.371 nan 8.310 nan 0.000 0.514 121 R N -0.152 120.346 120.500 -0.002 0.000 2.276 121 R HA 0.309 4.649 4.340 0.000 0.000 0.196 121 R C 0.710 176.944 176.300 -0.111 0.000 0.961 121 R CA 0.052 56.119 56.100 -0.056 0.000 1.024 121 R CB -0.563 29.705 30.300 -0.053 0.000 0.940 121 R HN 0.460 nan 8.270 nan 0.000 0.480 122 C N 1.238 120.502 119.300 -0.061 0.000 2.653 122 C HA 0.056 4.516 4.460 0.000 0.000 0.421 122 C C 1.013 175.970 174.990 -0.054 0.000 1.334 122 C CA 0.006 58.989 59.018 -0.058 0.000 1.885 122 C CB 0.245 27.970 27.740 -0.025 0.000 2.645 122 C HN 0.498 nan 8.230 nan 0.000 0.601 123 Q N 3.862 123.628 119.800 -0.057 0.000 2.149 123 Q HA 0.301 4.641 4.340 0.000 0.000 0.221 123 Q C -0.128 175.858 176.000 -0.023 0.000 0.807 123 Q CA 0.141 55.916 55.803 -0.047 0.000 1.000 123 Q CB 0.336 29.034 28.738 -0.066 0.000 1.157 123 Q HN 0.754 nan 8.270 nan 0.000 0.487 124 I N 3.548 124.111 120.570 -0.012 0.000 2.471 124 I HA 0.124 4.294 4.170 0.000 0.000 0.286 124 I C -1.908 174.209 176.117 -0.001 0.000 1.079 124 I CA -1.675 59.627 61.300 0.004 0.000 1.398 124 I CB 0.327 38.335 38.000 0.014 0.000 1.403 124 I HN -0.225 nan 8.210 nan 0.000 0.530 125 P HA -0.062 nan 4.420 nan 0.000 0.264 125 P C 0.489 177.788 177.300 -0.002 0.000 1.179 125 P CA 0.060 63.158 63.100 -0.003 0.000 0.763 125 P CB 0.729 32.427 31.700 -0.004 0.000 0.806 126 A N 2.626 125.444 122.820 -0.003 0.000 2.125 126 A HA -0.143 4.178 4.320 0.000 0.000 0.219 126 A C 1.949 179.532 177.584 -0.002 0.000 1.156 126 A CA 1.832 53.867 52.037 -0.003 0.000 0.671 126 A CB -1.032 17.966 19.000 -0.004 0.000 0.794 126 A HN 0.598 nan 8.150 nan 0.000 0.459 127 S N -1.393 114.307 115.700 -0.001 0.000 2.503 127 S HA 0.010 4.480 4.470 0.000 0.000 0.217 127 S C 0.851 175.453 174.600 0.002 0.000 0.999 127 S CA 0.793 58.992 58.200 -0.001 0.000 0.914 127 S CB -0.112 63.086 63.200 -0.002 0.000 0.782 127 S HN 0.388 nan 8.310 nan 0.000 0.520 128 D N 0.301 120.704 120.400 0.005 0.000 2.722 128 D HA 0.349 4.990 4.640 0.000 0.000 0.239 128 D C 0.448 176.759 176.300 0.018 0.000 1.249 128 D CA -0.054 53.954 54.000 0.013 0.000 0.830 128 D CB 0.128 40.938 40.800 0.015 0.000 1.025 128 D HN 0.274 nan 8.370 nan 0.000 0.486 129 M N -0.006 119.599 119.600 0.009 0.000 2.347 129 M HA 0.250 4.730 4.480 0.000 0.000 0.302 129 M C 0.127 176.426 176.300 -0.001 0.000 1.051 129 M CA -0.185 55.118 55.300 0.004 0.000 0.988 129 M CB 0.323 32.921 32.600 -0.003 0.000 1.475 129 M HN -0.097 nan 8.290 nan 0.000 0.530 130 E N 0.987 121.189 120.200 0.003 0.000 2.437 130 E HA -0.083 4.267 4.350 0.000 0.000 0.263 130 E C 0.024 176.622 176.600 -0.005 0.000 1.030 130 E CA 0.272 56.672 56.400 -0.001 0.000 0.934 130 E CB 0.330 30.031 29.700 0.003 0.000 0.943 130 E HN 0.354 nan 8.360 nan 0.000 0.444 131 N N 1.265 119.959 118.700 -0.010 0.000 2.708 131 N HA -0.223 4.517 4.740 0.000 0.000 0.251 131 N C -0.995 174.500 175.510 -0.026 0.000 1.123 131 N CA 1.194 54.233 53.050 -0.017 0.000 0.739 131 N CB -1.058 37.419 38.487 -0.017 0.000 1.113 131 N HN 0.400 nan 8.380 nan 0.000 0.561 132 I N -0.211 120.341 120.570 -0.029 0.000 2.608 132 I HA 0.361 4.532 4.170 0.000 0.000 0.295 132 I C -0.002 176.074 176.117 -0.068 0.000 1.049 132 I CA -0.465 60.809 61.300 -0.043 0.000 1.063 132 I CB 2.391 40.376 38.000 -0.025 0.000 1.248 132 I HN -0.228 nan 8.210 nan 0.000 0.424 133 T N 5.777 120.264 114.554 -0.111 0.000 2.928 133 T HA 0.535 4.885 4.350 0.000 0.000 0.296 133 T C -0.761 173.775 174.700 -0.273 0.000 1.000 133 T CA -0.474 61.511 62.100 -0.191 0.000 0.989 133 T CB 1.591 70.324 68.868 -0.224 0.000 1.005 133 T HN 0.056 nan 8.240 nan 0.000 0.442 134 L N 3.334 124.400 121.223 -0.262 0.000 2.344 134 L HA 0.600 4.940 4.340 0.000 0.000 0.272 134 L C -0.258 176.437 176.870 -0.291 0.000 1.035 134 L CA -0.434 54.280 54.840 -0.209 0.000 0.807 134 L CB 0.769 42.778 42.059 -0.084 0.000 1.237 134 L HN 0.637 nan 8.230 nan 0.000 0.442 135 H N 2.079 121.142 119.070 -0.013 0.000 3.018 135 H HA 0.317 4.873 4.556 0.000 0.000 0.334 135 H C -0.799 174.510 175.328 -0.032 0.000 0.983 135 H CA -0.553 55.482 56.048 -0.021 0.000 1.363 135 H CB 1.668 31.413 29.762 -0.029 0.000 1.668 135 H HN 0.514 nan 8.280 nan 0.000 0.513 136 Q N 1.242 121.105 119.800 0.104 0.000 2.293 136 Q HA 0.566 4.906 4.340 0.000 0.000 0.251 136 Q C -0.021 175.976 176.000 -0.006 0.000 0.930 136 Q CA -0.365 55.461 55.803 0.039 0.000 0.893 136 Q CB 1.583 30.339 28.738 0.030 0.000 1.215 136 Q HN 0.969 nan 8.270 nan 0.000 0.425 137 G N 2.213 110.990 108.800 -0.039 0.000 2.386 137 G HA2 0.008 3.968 3.960 0.000 0.000 0.302 137 G HA3 0.008 3.968 3.960 0.000 0.000 0.302 137 G C -1.911 172.925 174.900 -0.107 0.000 1.629 137 G CA -0.803 44.233 45.100 -0.107 0.000 0.917 137 G HN 0.524 nan 8.290 nan 0.000 0.676 138 D N 0.166 120.497 120.400 -0.114 0.000 2.177 138 D HA 0.338 4.978 4.640 0.000 0.000 0.247 138 D C 1.411 177.656 176.300 -0.092 0.000 1.063 138 D CA -0.389 53.572 54.000 -0.065 0.000 0.867 138 D CB 1.832 42.614 40.800 -0.029 0.000 1.168 138 D HN 0.327 nan 8.370 nan 0.000 0.445 139 C N 1.334 120.642 119.300 0.013 0.000 2.422 139 C HA -0.151 4.309 4.460 0.000 0.000 0.279 139 C C 2.691 177.771 174.990 0.150 0.000 1.305 139 C CA 0.961 60.072 59.018 0.155 0.000 1.757 139 C CB -1.163 26.721 27.740 0.240 0.000 1.962 139 C HN 0.736 nan 8.230 nan 0.000 0.499 140 S N 1.077 116.828 115.700 0.086 0.000 2.420 140 S HA -0.199 4.271 4.470 0.000 0.000 0.237 140 S C 0.186 174.818 174.600 0.053 0.000 1.023 140 S CA 1.722 59.967 58.200 0.075 0.000 0.991 140 S CB -0.609 62.623 63.200 0.052 0.000 0.792 140 S HN 0.851 nan 8.310 nan 0.000 0.488 141 D N -0.836 119.571 120.400 0.013 0.000 2.787 141 D HA 0.382 5.022 4.640 0.000 0.000 0.246 141 D C 0.547 176.811 176.300 -0.060 0.000 1.150 141 D CA -0.768 53.223 54.000 -0.014 0.000 0.864 141 D CB 1.005 41.780 40.800 -0.041 0.000 1.481 141 D HN 0.010 nan 8.370 nan 0.000 0.509 142 L N 2.349 123.561 121.223 -0.018 0.000 2.456 142 L HA -0.036 4.304 4.340 0.000 0.000 0.224 142 L C 2.121 178.868 176.870 -0.204 0.000 1.148 142 L CA 1.297 56.130 54.840 -0.012 0.000 0.825 142 L CB -0.778 41.302 42.059 0.034 0.000 0.937 142 L HN 0.699 nan 8.230 nan 0.000 0.450 143 T N -4.967 109.425 114.554 -0.271 0.000 2.929 143 T HA -0.183 4.167 4.350 0.000 0.000 0.271 143 T C 1.761 176.022 174.700 -0.730 0.000 1.085 143 T CA 1.553 63.366 62.100 -0.479 0.000 1.125 143 T CB -0.573 68.006 68.868 -0.482 0.000 0.874 143 T HN 0.169 nan 8.240 nan 0.000 0.494 144 T N 1.370 115.538 114.554 -0.644 0.000 2.778 144 T HA -0.014 4.336 4.350 0.000 0.000 0.269 144 T C 1.058 175.260 174.700 -0.830 0.000 1.050 144 T CA 1.389 63.035 62.100 -0.758 0.000 1.137 144 T CB -0.492 67.821 68.868 -0.925 0.000 0.860 144 T HN 0.632 nan 8.240 nan 0.000 0.468 145 F N 0.191 119.879 119.950 -0.436 0.000 2.678 145 F HA 0.301 4.829 4.527 0.001 0.000 0.291 145 F C 2.282 177.867 175.800 -0.359 0.000 1.123 145 F CA -0.146 57.498 58.000 -0.592 0.000 1.395 145 F CB -0.006 38.179 39.000 -1.358 0.000 1.121 145 F HN 0.041 nan 8.300 nan 0.000 0.592 146 E N -0.089 120.040 120.200 -0.118 0.000 2.072 146 E HA -0.173 4.177 4.350 0.000 0.000 0.191 146 E C 1.750 178.445 176.600 0.158 0.000 0.985 146 E CA 1.293 57.763 56.400 0.116 0.000 0.801 146 E CB -0.281 29.452 29.700 0.054 0.000 0.750 146 E HN 0.509 nan 8.360 nan 0.000 0.452 147 H N -0.398 118.649 119.070 -0.037 0.000 2.352 147 H HA -0.096 4.461 4.556 0.000 0.000 0.299 147 H C 0.407 175.703 175.328 -0.053 0.000 1.097 147 H CA 0.396 56.403 56.048 -0.067 0.000 1.311 147 H CB -0.187 29.485 29.762 -0.150 0.000 1.377 147 H HN 0.053 nan 8.280 nan 0.000 0.504 148 L N -0.601 120.669 121.223 0.078 0.000 2.456 148 L HA 0.470 4.810 4.340 0.000 0.000 0.257 148 L C 0.328 177.306 176.870 0.181 0.000 1.162 148 L CA -0.425 54.459 54.840 0.074 0.000 0.808 148 L CB 0.686 42.781 42.059 0.060 0.000 1.136 148 L HN -0.049 nan 8.230 nan 0.000 0.466 149 R N -0.970 119.636 120.500 0.178 0.000 3.006 149 R HA 0.313 4.653 4.340 0.000 0.000 0.261 149 R C -1.038 175.362 176.300 0.166 0.000 1.113 149 R CA -1.024 55.183 56.100 0.179 0.000 0.973 149 R CB 0.512 30.892 30.300 0.133 0.000 1.341 149 R HN 0.802 nan 8.270 nan 0.000 0.437 150 E N 2.170 122.456 120.200 0.143 0.000 3.622 150 E HA -0.173 4.178 4.350 0.000 0.000 0.240 150 E C -0.379 176.301 176.600 0.133 0.000 0.889 150 E CA 0.955 57.439 56.400 0.139 0.000 0.938 150 E CB -0.065 29.699 29.700 0.107 0.000 0.871 150 E HN 0.152 nan 8.360 nan 0.000 0.576 151 M N 1.943 121.630 119.600 0.146 0.000 2.300 151 M HA 0.427 4.907 4.480 0.000 0.000 0.348 151 M C 0.271 176.622 176.300 0.085 0.000 1.151 151 M CA -0.657 54.690 55.300 0.080 0.000 1.046 151 M CB 1.605 34.228 32.600 0.037 0.000 1.647 151 M HN 0.275 nan 8.290 nan 0.000 0.451 152 A N 2.942 125.803 122.820 0.067 0.000 2.346 152 A HA 0.438 4.758 4.320 0.000 0.000 0.252 152 A C -0.396 177.210 177.584 0.037 0.000 1.089 152 A CA -0.129 51.990 52.037 0.137 0.000 0.797 152 A CB 0.311 19.360 19.000 0.080 0.000 1.047 152 A HN 0.926 nan 8.150 nan 0.000 0.494 153 H N -0.386 118.703 119.070 0.030 0.000 2.834 153 H HA 0.383 4.939 4.556 0.000 0.000 0.369 153 H C -2.421 172.919 175.328 0.020 0.000 1.174 153 H CA -1.758 54.310 56.048 0.032 0.000 1.165 153 H CB 1.245 31.026 29.762 0.033 0.000 1.820 153 H HN 0.455 nan 8.280 nan 0.000 0.558 154 P HA 0.091 nan 4.420 nan 0.000 0.271 154 P C -0.857 176.464 177.300 0.035 0.000 1.244 154 P CA -0.227 62.955 63.100 0.135 0.000 0.793 154 P CB 0.798 32.564 31.700 0.109 0.000 0.984 155 L N 0.875 122.119 121.223 0.034 0.000 2.470 155 L HA 0.533 4.873 4.340 0.000 0.000 0.268 155 L C -1.423 175.495 176.870 0.080 0.000 0.964 155 L CA -0.531 54.291 54.840 -0.031 0.000 0.839 155 L CB 1.168 43.124 42.059 -0.171 0.000 1.276 155 L HN 0.194 nan 8.230 nan 0.000 0.403 156 I N 4.728 125.310 120.570 0.020 0.000 2.330 156 I HA 0.307 4.477 4.170 0.000 0.000 0.289 156 I C -1.024 175.089 176.117 -0.006 0.000 1.001 156 I CA -0.269 61.058 61.300 0.045 0.000 1.193 156 I CB 1.418 39.365 38.000 -0.089 0.000 1.345 156 I HN 0.457 nan 8.210 nan 0.000 0.461 157 F N 7.893 127.799 119.950 -0.073 0.000 2.411 157 F HA 0.622 5.149 4.527 0.000 0.000 0.352 157 F C -0.431 175.160 175.800 -0.348 0.000 1.123 157 F CA -0.465 57.423 58.000 -0.186 0.000 1.044 157 F CB 0.791 39.719 39.000 -0.120 0.000 1.135 157 F HN 0.219 nan 8.300 nan 0.000 0.461 158 I N 4.866 125.158 120.570 -0.465 0.000 2.436 158 I HA 0.216 4.386 4.170 0.000 0.000 0.289 158 I C -1.242 174.665 176.117 -0.350 0.000 1.010 158 I CA -0.838 60.277 61.300 -0.308 0.000 1.098 158 I CB 1.903 39.788 38.000 -0.191 0.000 1.266 158 I HN 0.431 nan 8.210 nan 0.000 0.434 159 D N 5.273 125.524 120.400 -0.248 0.000 2.443 159 D HA 0.224 4.864 4.640 0.000 0.000 0.221 159 D C 0.219 176.353 176.300 -0.277 0.000 1.097 159 D CA -0.103 53.783 54.000 -0.190 0.000 0.865 159 D CB 0.634 41.397 40.800 -0.062 0.000 1.034 159 D HN 0.388 nan 8.370 nan 0.000 0.511 160 N N 2.553 121.068 118.700 -0.308 0.000 2.236 160 N HA 0.071 4.811 4.740 0.000 0.000 0.196 160 N C 0.786 175.941 175.510 -0.592 0.000 1.114 160 N CA 0.004 52.810 53.050 -0.407 0.000 0.859 160 N CB 0.898 39.317 38.487 -0.113 0.000 0.982 160 N HN 0.425 nan 8.380 nan 0.000 0.493 161 A N 0.670 123.232 122.820 -0.430 0.000 1.943 161 A HA -0.015 4.305 4.320 0.000 0.000 0.213 161 A C 0.282 177.864 177.584 -0.003 0.000 1.181 161 A CA 0.518 52.480 52.037 -0.125 0.000 0.653 161 A CB -0.290 18.721 19.000 0.019 0.000 0.833 161 A HN 0.468 nan 8.150 nan 0.000 0.451 162 H N -1.505 117.677 119.070 0.188 0.000 2.756 162 H HA -0.155 4.401 4.556 0.000 0.000 0.315 162 H C 0.129 175.663 175.328 0.343 0.000 1.210 162 H CA 0.627 56.857 56.048 0.303 0.000 1.150 162 H CB -2.237 27.659 29.762 0.224 0.000 1.463 162 H HN 0.917 nan 8.280 nan 0.000 0.427 163 A N 0.760 123.781 122.820 0.334 0.000 2.408 163 A HA 0.493 4.813 4.320 0.000 0.000 0.295 163 A C 0.920 178.643 177.584 0.232 0.000 1.040 163 A CA 0.023 52.219 52.037 0.265 0.000 0.707 163 A CB 1.237 20.358 19.000 0.201 0.000 1.235 163 A HN 0.524 nan 8.150 nan 0.000 0.418 164 N N 1.450 120.271 118.700 0.201 0.000 2.714 164 N HA -0.210 4.530 4.740 0.000 0.000 0.250 164 N C 0.892 176.512 175.510 0.184 0.000 1.117 164 N CA 0.924 54.080 53.050 0.176 0.000 0.719 164 N CB -0.455 38.133 38.487 0.168 0.000 1.081 164 N HN 0.718 nan 8.380 nan 0.000 0.557 165 T N -0.546 114.123 114.554 0.192 0.000 2.684 165 T HA -0.138 4.212 4.350 0.000 0.000 0.267 165 T C 1.241 175.939 174.700 -0.003 0.000 1.036 165 T CA 1.738 63.928 62.100 0.150 0.000 1.148 165 T CB -0.280 68.720 68.868 0.219 0.000 0.863 165 T HN 0.345 nan 8.240 nan 0.000 0.436 166 F N 1.670 121.656 119.950 0.060 0.000 2.234 166 F HA -0.007 4.520 4.527 0.000 0.000 0.299 166 F C 2.519 178.331 175.800 0.020 0.000 1.087 166 F CA 0.554 58.542 58.000 -0.020 0.000 1.340 166 F CB -0.324 38.637 39.000 -0.065 0.000 1.031 166 F HN 0.106 nan 8.300 nan 0.000 0.500 167 N N 0.445 119.262 118.700 0.195 0.000 2.244 167 N HA -0.093 4.647 4.740 0.000 0.000 0.183 167 N C 1.983 177.580 175.510 0.145 0.000 1.016 167 N CA 1.081 54.221 53.050 0.150 0.000 0.866 167 N CB -0.233 38.327 38.487 0.122 0.000 0.980 167 N HN 0.292 nan 8.380 nan 0.000 0.430 168 I N 0.560 121.190 120.570 0.100 0.000 2.394 168 I HA -0.175 3.996 4.170 0.000 0.000 0.251 168 I C 2.362 178.459 176.117 -0.033 0.000 1.136 168 I CA 0.687 61.991 61.300 0.007 0.000 1.425 168 I CB -0.069 37.913 38.000 -0.029 0.000 1.079 168 I HN 0.097 nan 8.210 nan 0.000 0.425 169 M N 0.641 120.135 119.600 -0.176 0.000 2.254 169 M HA -0.211 4.269 4.480 0.000 0.000 0.265 169 M C 2.330 178.486 176.300 -0.240 0.000 1.066 169 M CA 1.622 56.519 55.300 -0.671 0.000 1.123 169 M CB -0.051 31.932 32.600 -1.029 0.000 1.388 169 M HN 0.045 nan 8.290 nan 0.000 0.425 170 K N -0.779 119.685 120.400 0.107 0.000 2.103 170 K HA -0.228 4.092 4.320 0.000 0.000 0.204 170 K C 1.875 178.483 176.600 0.014 0.000 1.052 170 K CA 1.463 57.850 56.287 0.167 0.000 0.945 170 K CB -0.435 32.154 32.500 0.148 0.000 0.722 170 K HN 0.526 nan 8.250 nan 0.000 0.443 171 W N 1.457 122.706 121.300 -0.085 0.000 2.358 171 W HA -0.163 4.498 4.660 0.000 0.000 0.303 171 W C 1.908 178.357 176.519 -0.117 0.000 1.208 171 W CA 2.357 59.674 57.345 -0.047 0.000 1.274 171 W CB -0.283 29.166 29.460 -0.019 0.000 1.138 171 W HN 0.186 nan 8.180 nan 0.000 0.515 172 A N -0.178 122.566 122.820 -0.127 0.000 1.873 172 A HA -0.149 4.171 4.320 0.000 0.000 0.215 172 A C 2.011 179.359 177.584 -0.393 0.000 1.186 172 A CA 2.152 53.974 52.037 -0.358 0.000 0.616 172 A CB -1.225 17.635 19.000 -0.234 0.000 0.823 172 A HN 0.183 nan 8.150 nan 0.000 0.442 173 V N 0.687 120.426 119.914 -0.292 0.000 2.343 173 V HA -0.230 3.890 4.120 0.000 0.000 0.247 173 V C 1.986 177.887 176.094 -0.321 0.000 1.051 173 V CA 2.360 64.525 62.300 -0.224 0.000 1.036 173 V CB -0.704 31.061 31.823 -0.098 0.000 0.654 173 V HN 0.496 nan 8.190 nan 0.000 0.451 174 D N -1.542 118.564 120.400 -0.491 0.000 2.234 174 D HA -0.042 4.598 4.640 0.000 0.000 0.205 174 D C 1.516 177.304 176.300 -0.852 0.000 0.962 174 D CA 1.034 54.606 54.000 -0.713 0.000 0.855 174 D CB -0.020 40.223 40.800 -0.927 0.000 0.951 174 D HN 0.524 nan 8.370 nan 0.000 0.500 175 H N -1.610 117.122 119.070 -0.564 0.000 3.367 175 H HA 0.280 4.836 4.556 0.000 0.000 0.257 175 H C 0.894 175.886 175.328 -0.560 0.000 1.201 175 H CA -0.089 55.592 56.048 -0.611 0.000 1.102 175 H CB 1.239 30.482 29.762 -0.865 0.000 1.656 175 H HN 0.058 nan 8.280 nan 0.000 0.662 176 L N -0.693 120.310 121.223 -0.368 0.000 1.918 176 L HA 0.276 4.616 4.340 0.000 0.000 0.150 176 L C -0.737 176.170 176.870 0.062 0.000 1.315 176 L CA 0.268 55.025 54.840 -0.138 0.000 1.085 176 L CB 0.091 42.023 42.059 -0.212 0.000 2.248 176 L HN -0.089 nan 8.230 nan 0.000 0.481 177 L N 2.799 124.013 121.223 -0.015 0.000 2.534 177 L HA 0.112 4.452 4.340 0.000 0.000 0.271 177 L C 0.018 176.927 176.870 0.066 0.000 1.178 177 L CA 0.455 55.340 54.840 0.075 0.000 0.907 177 L CB -0.000 42.067 42.059 0.014 0.000 1.164 177 L HN 0.332 nan 8.230 nan 0.000 0.482 178 E N 2.177 122.466 120.200 0.149 0.000 2.254 178 E HA 0.161 4.511 4.350 0.000 0.000 0.261 178 E C -0.338 176.282 176.600 0.033 0.000 1.051 178 E CA -0.861 55.555 56.400 0.026 0.000 0.902 178 E CB 1.108 30.756 29.700 -0.086 0.000 1.168 178 E HN 0.507 nan 8.360 nan 0.000 0.423 179 E N 0.093 120.288 120.200 -0.009 0.000 2.558 179 E HA -0.054 4.297 4.350 0.000 0.000 0.255 179 E C 0.465 177.067 176.600 0.002 0.000 0.968 179 E CA 0.978 57.370 56.400 -0.014 0.000 0.939 179 E CB -0.113 29.573 29.700 -0.023 0.000 0.921 179 E HN 0.716 nan 8.360 nan 0.000 0.477 180 G N 3.889 112.673 108.800 -0.028 0.000 2.175 180 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 180 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 180 G C -0.252 174.629 174.900 -0.031 0.000 0.982 180 G CA 0.128 45.204 45.100 -0.040 0.000 0.641 180 G HN 0.658 nan 8.290 nan 0.000 0.527 181 D N 0.021 120.436 120.400 0.025 0.000 2.345 181 D HA 0.515 5.155 4.640 0.000 0.000 0.247 181 D C 0.328 176.658 176.300 0.050 0.000 1.108 181 D CA 0.087 54.159 54.000 0.119 0.000 0.894 181 D CB 0.419 41.314 40.800 0.159 0.000 1.203 181 D HN 0.207 nan 8.370 nan 0.000 0.430 182 Y N 0.629 121.004 120.300 0.126 0.000 2.320 182 Y HA 0.368 4.919 4.550 0.000 0.000 0.324 182 Y C -0.093 175.942 175.900 0.225 0.000 1.190 182 Y CA -0.623 57.569 58.100 0.153 0.000 1.215 182 Y CB 0.903 39.433 38.460 0.117 0.000 1.221 182 Y HN 0.226 nan 8.280 nan 0.000 0.486 183 F N 4.173 124.247 119.950 0.207 0.000 2.553 183 F HA 0.599 5.126 4.527 0.000 0.000 0.335 183 F C -1.354 174.561 175.800 0.192 0.000 1.148 183 F CA -0.792 57.319 58.000 0.186 0.000 0.963 183 F CB 0.471 39.491 39.000 0.033 0.000 1.217 183 F HN 0.278 nan 8.300 nan 0.000 0.441 184 I N 7.405 128.001 120.570 0.043 0.000 2.378 184 I HA 0.381 4.551 4.170 0.000 0.000 0.291 184 I C -0.719 175.415 176.117 0.027 0.000 0.992 184 I CA -0.650 60.723 61.300 0.122 0.000 1.154 184 I CB 1.888 39.985 38.000 0.161 0.000 1.315 184 I HN 0.445 nan 8.210 nan 0.000 0.448 185 I N 6.410 127.063 120.570 0.139 0.000 2.330 185 I HA 0.234 4.404 4.170 0.000 0.000 0.286 185 I C 0.179 176.373 176.117 0.127 0.000 1.025 185 I CA -0.373 61.008 61.300 0.135 0.000 1.197 185 I CB 0.640 38.778 38.000 0.231 0.000 1.358 185 I HN 0.533 nan 8.210 nan 0.000 0.467 186 E N 5.853 126.127 120.200 0.124 0.000 2.343 186 E HA 0.094 4.444 4.350 0.000 0.000 0.269 186 E C 0.014 176.741 176.600 0.212 0.000 1.047 186 E CA -0.256 56.241 56.400 0.162 0.000 0.874 186 E CB 0.828 30.626 29.700 0.164 0.000 1.033 186 E HN 0.612 nan 8.360 nan 0.000 0.409 187 D N 0.377 120.848 120.400 0.118 0.000 2.845 187 D HA -0.279 4.361 4.640 0.000 0.000 0.167 187 D C 1.169 177.483 176.300 0.024 0.000 1.672 187 D CA 2.006 56.052 54.000 0.076 0.000 1.924 187 D CB -0.525 40.310 40.800 0.059 0.000 1.372 187 D HN 0.374 nan 8.370 nan 0.000 0.423 188 M N 0.437 119.951 119.600 -0.144 0.000 2.501 188 M HA 0.295 4.775 4.480 0.000 0.000 0.261 188 M C 2.028 177.978 176.300 -0.584 0.000 1.129 188 M CA 0.684 55.698 55.300 -0.476 0.000 1.126 188 M CB 0.131 32.148 32.600 -0.971 0.000 1.359 188 M HN 0.154 nan 8.290 nan 0.000 0.471 189 I N 0.533 120.933 120.570 -0.284 0.000 2.286 189 I HA -0.192 3.978 4.170 0.000 0.000 0.248 189 I C -0.867 175.132 176.117 -0.196 0.000 1.115 189 I CA 1.196 62.468 61.300 -0.046 0.000 1.392 189 I CB -1.010 37.153 38.000 0.272 0.000 1.065 189 I HN 0.206 nan 8.210 nan 0.000 0.418 190 P HA -0.167 nan 4.420 nan 0.000 0.218 190 P C 1.062 178.174 177.300 -0.314 0.000 1.149 190 P CA 1.534 64.482 63.100 -0.253 0.000 0.817 190 P CB -0.076 31.432 31.700 -0.320 0.000 0.785 191 Y N -2.628 117.509 120.300 -0.272 0.000 2.263 191 Y HA -0.123 4.427 4.550 0.000 0.000 0.292 191 Y C 2.239 178.076 175.900 -0.105 0.000 1.130 191 Y CA 0.640 58.568 58.100 -0.287 0.000 1.179 191 Y CB -0.907 37.476 38.460 -0.128 0.000 0.998 191 Y HN -0.033 nan 8.280 nan 0.000 0.532 192 W N -1.186 120.146 121.300 0.052 0.000 2.374 192 W HA -0.229 4.431 4.660 0.000 0.000 0.288 192 W C 2.290 178.666 176.519 -0.238 0.000 1.218 192 W CA 0.765 58.122 57.345 0.019 0.000 1.245 192 W CB -1.427 28.091 29.460 0.096 0.000 1.126 192 W HN 0.187 nan 8.180 nan 0.000 0.545 193 Y N 0.977 120.962 120.300 -0.525 0.000 2.263 193 Y HA -0.107 4.444 4.550 0.000 0.000 0.292 193 Y C 2.684 178.491 175.900 -0.155 0.000 1.130 193 Y CA 1.807 59.653 58.100 -0.424 0.000 1.179 193 Y CB -0.593 37.611 38.460 -0.425 0.000 0.998 193 Y HN -0.178 nan 8.280 nan 0.000 0.532 194 R N -1.195 119.131 120.500 -0.291 0.000 2.075 194 R HA -0.165 4.176 4.340 0.000 0.000 0.232 194 R C 1.952 178.095 176.300 -0.261 0.000 1.126 194 R CA 1.899 57.760 56.100 -0.398 0.000 0.963 194 R CB -0.481 29.509 30.300 -0.518 0.000 0.858 194 R HN 0.467 nan 8.270 nan 0.000 0.435 195 Y N -1.490 118.816 120.300 0.011 0.000 2.365 195 Y HA 0.147 4.698 4.550 0.000 0.000 0.293 195 Y C 0.994 176.910 175.900 0.025 0.000 1.119 195 Y CA 0.203 58.332 58.100 0.048 0.000 1.203 195 Y CB 0.533 39.075 38.460 0.136 0.000 1.026 195 Y HN 0.062 nan 8.280 nan 0.000 0.549 196 A N -0.095 122.833 122.820 0.179 0.000 3.410 196 A HA 0.318 4.638 4.320 0.000 0.000 0.276 196 A C -2.171 175.480 177.584 0.110 0.000 0.995 196 A CA -1.044 51.063 52.037 0.116 0.000 0.934 196 A CB -0.086 18.988 19.000 0.124 0.000 1.191 196 A HN -0.049 nan 8.150 nan 0.000 0.511 197 P HA -0.249 nan 4.420 nan 0.000 0.213 197 P C 1.494 178.881 177.300 0.145 0.000 1.170 197 P CA 1.429 64.551 63.100 0.037 0.000 0.902 197 P CB 0.306 31.890 31.700 -0.194 0.000 0.789 198 Q N -0.938 118.889 119.800 0.044 0.000 2.124 198 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 198 Q C 2.319 178.286 176.000 -0.055 0.000 0.977 198 Q CA 1.221 57.033 55.803 0.015 0.000 0.850 198 Q CB -0.621 28.112 28.738 -0.008 0.000 0.901 198 Q HN 0.175 nan 8.270 nan 0.000 0.429 199 L N -1.069 120.078 121.223 -0.127 0.000 2.162 199 L HA -0.054 4.286 4.340 0.000 0.000 0.205 199 L C 1.981 178.507 176.870 -0.573 0.000 1.086 199 L CA 0.443 55.026 54.840 -0.430 0.000 0.778 199 L CB -0.249 41.513 42.059 -0.495 0.000 0.928 199 L HN 0.326 nan 8.230 nan 0.000 0.446 200 F N 0.732 120.508 119.950 -0.290 0.000 2.069 200 F HA -0.267 4.260 4.527 0.000 0.000 0.298 200 F C 2.619 178.434 175.800 0.025 0.000 1.113 200 F CA 2.004 59.963 58.000 -0.069 0.000 1.214 200 F CB -0.313 38.833 39.000 0.243 0.000 0.978 200 F HN -0.049 nan 8.300 nan 0.000 0.474 201 S N -0.098 115.653 115.700 0.086 0.000 2.370 201 S HA -0.245 4.225 4.470 0.000 0.000 0.226 201 S C 2.007 176.572 174.600 -0.059 0.000 1.033 201 S CA 1.388 59.596 58.200 0.015 0.000 1.011 201 S CB -0.567 62.728 63.200 0.158 0.000 0.852 201 S HN 0.548 nan 8.310 nan 0.000 0.457 202 E N 0.381 120.537 120.200 -0.073 0.000 2.077 202 E HA -0.148 4.202 4.350 0.000 0.000 0.193 202 E C 1.658 178.288 176.600 0.051 0.000 0.989 202 E CA 1.057 57.438 56.400 -0.031 0.000 0.800 202 E CB -0.171 29.498 29.700 -0.053 0.000 0.746 202 E HN 0.722 nan 8.360 nan 0.000 0.452 203 Y N 0.440 120.590 120.300 -0.249 0.000 2.133 203 Y HA -0.192 4.359 4.550 0.000 0.000 0.287 203 Y C 2.693 178.534 175.900 -0.097 0.000 1.134 203 Y CA 0.255 58.139 58.100 -0.360 0.000 1.133 203 Y CB -0.093 37.764 38.460 -1.004 0.000 0.987 203 Y HN 0.065 nan 8.280 nan 0.000 0.502 204 L N -0.281 120.933 121.223 -0.015 0.000 2.043 204 L HA -0.253 4.087 4.340 0.000 0.000 0.212 204 L C 2.625 179.592 176.870 0.162 0.000 1.075 204 L CA 1.583 56.468 54.840 0.076 0.000 0.752 204 L CB -1.006 40.934 42.059 -0.197 0.000 0.891 204 L HN 0.343 nan 8.230 nan 0.000 0.432 205 G N -1.154 107.685 108.800 0.065 0.000 2.432 205 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 205 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 205 G C 1.686 176.610 174.900 0.039 0.000 1.135 205 G CA 0.668 45.797 45.100 0.048 0.000 0.767 205 G HN 0.512 nan 8.290 nan 0.000 0.550 206 A N 0.294 123.130 122.820 0.027 0.000 2.024 206 A HA 0.115 4.436 4.320 0.000 0.000 0.220 206 A C 1.662 179.083 177.584 -0.273 0.000 1.164 206 A CA 0.870 52.818 52.037 -0.149 0.000 0.643 206 A CB -0.436 18.409 19.000 -0.259 0.000 0.806 206 A HN 0.335 nan 8.150 nan 0.000 0.451 207 F N 0.022 119.947 119.950 -0.042 0.000 2.645 207 F HA 0.147 4.674 4.527 0.000 0.000 0.300 207 F C 2.036 177.809 175.800 -0.045 0.000 1.115 207 F CA 0.181 58.150 58.000 -0.051 0.000 1.355 207 F CB -0.067 38.906 39.000 -0.045 0.000 1.026 207 F HN 0.326 nan 8.300 nan 0.000 0.536 208 R N 0.013 120.559 120.500 0.077 0.000 2.127 208 R HA -0.159 4.181 4.340 0.000 0.000 0.238 208 R C 0.638 176.949 176.300 0.019 0.000 1.134 208 R CA 2.046 58.172 56.100 0.042 0.000 0.975 208 R CB -0.580 29.728 30.300 0.013 0.000 0.865 208 R HN 0.156 nan 8.270 nan 0.000 0.447 209 D N 0.638 121.035 120.400 -0.005 0.000 2.349 209 D HA -0.010 4.630 4.640 0.000 0.000 0.215 209 D C 1.756 178.047 176.300 -0.016 0.000 1.016 209 D CA 1.052 55.039 54.000 -0.020 0.000 0.870 209 D CB 0.919 41.692 40.800 -0.045 0.000 0.917 209 D HN 0.380 nan 8.370 nan 0.000 0.524 210 V N -2.905 117.015 119.914 0.010 0.000 3.219 210 V HA 0.301 4.422 4.120 0.000 0.000 0.240 210 V C 0.673 176.776 176.094 0.015 0.000 1.222 210 V CA -0.101 62.203 62.300 0.007 0.000 1.181 210 V CB 0.454 32.281 31.823 0.008 0.000 0.941 210 V HN -0.146 nan 8.190 nan 0.000 0.471 211 L N 2.407 123.659 121.223 0.049 0.000 2.334 211 L HA 0.803 5.144 4.340 0.000 0.000 0.273 211 L C -0.171 176.711 176.870 0.020 0.000 1.013 211 L CA -0.219 54.631 54.840 0.016 0.000 0.816 211 L CB 2.083 44.136 42.059 -0.010 0.000 1.278 211 L HN 0.450 nan 8.230 nan 0.000 0.431 212 S N 2.260 117.960 115.700 -0.001 0.000 2.568 212 S HA 0.635 5.106 4.470 0.000 0.000 0.293 212 S C -0.650 173.961 174.600 0.018 0.000 1.089 212 S CA -0.887 57.318 58.200 0.008 0.000 0.945 212 S CB 2.100 65.296 63.200 -0.006 0.000 1.077 212 S HN 0.657 nan 8.310 nan 0.000 0.485 213 M N 2.389 122.010 119.600 0.036 0.000 2.216 213 M HA 0.304 4.784 4.480 0.000 0.000 0.356 213 M C -1.031 175.303 176.300 0.057 0.000 1.205 213 M CA -0.167 55.170 55.300 0.061 0.000 1.122 213 M CB 0.657 33.296 32.600 0.065 0.000 1.571 213 M HN 0.835 nan 8.290 nan 0.000 0.464 214 D N 5.433 125.893 120.400 0.099 0.000 2.456 214 D HA 0.152 4.792 4.640 0.000 0.000 0.219 214 D C 0.597 176.940 176.300 0.071 0.000 1.126 214 D CA -0.226 53.837 54.000 0.104 0.000 0.890 214 D CB 0.702 41.649 40.800 0.244 0.000 1.025 214 D HN 0.626 nan 8.370 nan 0.000 0.511 215 M N 3.394 123.002 119.600 0.013 0.000 2.686 215 M HA -0.034 4.446 4.480 0.000 0.000 0.246 215 M C 1.441 177.708 176.300 -0.055 0.000 1.096 215 M CA 0.319 55.615 55.300 -0.007 0.000 1.076 215 M CB -0.407 32.186 32.600 -0.011 0.000 1.504 215 M HN 0.428 nan 8.290 nan 0.000 0.524 216 L N -1.274 119.863 121.223 -0.142 0.000 2.249 216 L HA -0.030 4.310 4.340 0.000 0.000 0.207 216 L C 1.438 178.099 176.870 -0.348 0.000 1.090 216 L CA 1.429 56.091 54.840 -0.297 0.000 0.802 216 L CB -0.134 41.633 42.059 -0.488 0.000 0.947 216 L HN 0.196 nan 8.230 nan 0.000 0.453 217 Y N -2.231 118.097 120.300 0.046 0.000 2.462 217 Y HA 0.351 4.901 4.550 0.000 0.000 0.253 217 Y C 2.233 178.132 175.900 -0.001 0.000 1.095 217 Y CA 0.172 58.276 58.100 0.008 0.000 1.283 217 Y CB -0.094 38.358 38.460 -0.012 0.000 1.138 217 Y HN 0.145 nan 8.280 nan 0.000 0.522 218 A N 0.312 123.211 122.820 0.131 0.000 2.066 218 A HA -0.081 4.239 4.320 0.000 0.000 0.218 218 A C 1.434 179.051 177.584 0.055 0.000 1.157 218 A CA 1.204 53.300 52.037 0.098 0.000 0.670 218 A CB -0.239 18.814 19.000 0.088 0.000 0.804 218 A HN 0.292 nan 8.150 nan 0.000 0.453 219 N N -0.606 118.116 118.700 0.037 0.000 2.273 219 N HA 0.327 5.067 4.740 0.000 0.000 0.231 219 N C 0.694 176.213 175.510 0.014 0.000 1.134 219 N CA 0.752 53.813 53.050 0.017 0.000 0.856 219 N CB 0.842 39.333 38.487 0.007 0.000 1.068 219 N HN 0.416 nan 8.380 nan 0.000 0.510 220 A N -0.048 122.788 122.820 0.026 0.000 2.390 220 A HA 0.233 4.553 4.320 0.000 0.000 0.232 220 A C 0.654 178.237 177.584 -0.001 0.000 1.233 220 A CA 0.020 52.070 52.037 0.022 0.000 0.907 220 A CB 0.279 19.316 19.000 0.061 0.000 0.967 220 A HN 0.159 nan 8.150 nan 0.000 0.512 221 S N -1.605 114.088 115.700 -0.010 0.000 2.535 221 S HA 0.381 4.851 4.470 0.000 0.000 0.272 221 S C 0.678 175.268 174.600 -0.018 0.000 1.149 221 S CA 0.445 58.631 58.200 -0.024 0.000 0.888 221 S CB 1.056 64.230 63.200 -0.043 0.000 1.110 221 S HN 0.794 nan 8.310 nan 0.000 0.463 222 S N 1.986 117.675 115.700 -0.018 0.000 2.387 222 S HA -0.247 4.223 4.470 0.000 0.000 0.230 222 S C 1.479 176.073 174.600 -0.010 0.000 1.035 222 S CA 2.039 60.228 58.200 -0.018 0.000 1.014 222 S CB -0.681 62.512 63.200 -0.011 0.000 0.836 222 S HN 0.797 nan 8.310 nan 0.000 0.466 223 Q N 0.032 119.833 119.800 0.001 0.000 2.137 223 Q HA 0.174 4.514 4.340 0.000 0.000 0.198 223 Q C 2.153 178.174 176.000 0.035 0.000 0.960 223 Q CA 1.302 57.121 55.803 0.026 0.000 0.847 223 Q CB -0.181 28.578 28.738 0.034 0.000 0.915 223 Q HN 0.567 nan 8.270 nan 0.000 0.448 224 L N 0.761 121.993 121.223 0.015 0.000 2.509 224 L HA 0.060 4.400 4.340 0.000 0.000 0.222 224 L C 0.430 177.319 176.870 0.031 0.000 1.123 224 L CA -0.391 54.461 54.840 0.021 0.000 0.856 224 L CB -0.270 41.765 42.059 -0.040 0.000 0.985 224 L HN 0.125 nan 8.230 nan 0.000 0.456 225 D N 2.328 122.735 120.400 0.013 0.000 3.659 225 D HA -0.198 4.442 4.640 0.000 0.000 0.218 225 D C 0.709 177.023 176.300 0.025 0.000 1.220 225 D CA 0.701 54.704 54.000 0.005 0.000 0.803 225 D CB 0.202 40.985 40.800 -0.028 0.000 1.180 225 D HN 0.154 nan 8.370 nan 0.000 0.610 226 R N 1.725 122.251 120.500 0.043 0.000 3.741 226 R HA -0.201 4.139 4.340 0.000 0.000 0.292 226 R C 1.065 177.436 176.300 0.119 0.000 1.176 226 R CA 0.939 57.080 56.100 0.069 0.000 0.794 226 R CB -1.784 28.544 30.300 0.045 0.000 1.213 226 R HN 0.530 nan 8.270 nan 0.000 0.494 227 G N -0.680 108.193 108.800 0.121 0.000 3.441 227 G HA2 0.318 4.279 3.960 0.000 0.000 0.263 227 G HA3 0.318 4.279 3.960 0.000 0.000 0.263 227 G C -0.019 174.988 174.900 0.178 0.000 1.014 227 G CA -0.070 45.125 45.100 0.158 0.000 0.833 227 G HN 0.072 nan 8.290 nan 0.000 0.514 228 V N 2.570 122.590 119.914 0.177 0.000 2.318 228 V HA 0.502 4.622 4.120 0.000 0.000 0.271 228 V C -0.194 176.051 176.094 0.251 0.000 1.030 228 V CA -0.380 62.062 62.300 0.238 0.000 0.844 228 V CB 0.762 32.736 31.823 0.252 0.000 1.015 228 V HN 0.144 nan 8.190 nan 0.000 0.460 229 L N 6.015 127.394 121.223 0.259 0.000 2.333 229 L HA 0.848 5.188 4.340 0.000 0.000 0.269 229 L C -0.052 176.846 176.870 0.047 0.000 1.010 229 L CA -0.905 54.023 54.840 0.147 0.000 0.818 229 L CB 2.195 44.334 42.059 0.133 0.000 1.306 229 L HN 0.711 nan 8.230 nan 0.000 0.430 230 R N 0.422 120.868 120.500 -0.091 0.000 2.707 230 R HA 0.557 4.897 4.340 0.000 0.000 0.272 230 R C -1.163 175.062 176.300 -0.125 0.000 1.011 230 R CA -1.046 54.913 56.100 -0.235 0.000 0.893 230 R CB 1.815 31.737 30.300 -0.630 0.000 1.233 230 R HN 0.454 nan 8.270 nan 0.000 0.464 231 R N 1.551 121.991 120.500 -0.101 0.000 2.490 231 R HA 0.315 4.655 4.340 0.000 0.000 0.280 231 R C -0.294 175.972 176.300 -0.056 0.000 1.077 231 R CA -0.015 56.051 56.100 -0.056 0.000 1.065 231 R CB 1.207 31.488 30.300 -0.031 0.000 1.003 231 R HN 0.549 nan 8.270 nan 0.000 0.470 232 V N 1.726 121.615 119.914 -0.042 0.000 3.624 232 V HA 0.683 4.803 4.120 0.000 0.000 0.297 232 V C 0.318 176.391 176.094 -0.035 0.000 1.319 232 V CA -0.415 61.863 62.300 -0.037 0.000 0.990 232 V CB 0.269 32.075 31.823 -0.029 0.000 1.247 232 V HN 1.078 nan 8.190 nan 0.000 0.476 233 A N 0.000 122.801 122.820 -0.032 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 233 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486