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 2bm9_1_A 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 0.000 175.469 175.510 -0.068 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 2 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 3 D N -0.399 120.030 120.400 0.049 0.000 2.333 3 D HA -0.015 4.625 4.640 0.000 0.000 0.208 3 D C 1.687 177.998 176.300 0.018 0.000 0.984 3 D CA 0.619 54.629 54.000 0.015 0.000 0.873 3 D CB 0.237 41.066 40.800 0.048 0.000 0.935 3 D HN 0.613 nan 8.370 nan 0.000 0.521 4 Y N -1.295 119.031 120.300 0.043 0.000 2.516 4 Y HA 0.217 4.767 4.550 0.000 0.000 0.291 4 Y C 1.980 177.925 175.900 0.075 0.000 1.131 4 Y CA 0.327 58.490 58.100 0.105 0.000 1.281 4 Y CB -0.414 38.163 38.460 0.195 0.000 1.013 4 Y HN -0.241 nan 8.280 nan 0.000 0.554 5 S N 1.263 116.620 115.700 -0.572 0.000 2.382 5 S HA -0.122 4.349 4.470 0.000 0.000 0.228 5 S C 1.356 175.856 174.600 -0.167 0.000 1.027 5 S CA 1.530 59.471 58.200 -0.431 0.000 0.991 5 S CB -0.269 62.681 63.200 -0.416 0.000 0.823 5 S HN 0.702 nan 8.310 nan 0.000 0.469 6 R N 1.006 121.416 120.500 -0.149 0.000 2.711 6 R HA 0.376 4.716 4.340 0.000 0.000 0.350 6 R C -0.783 175.428 176.300 -0.148 0.000 1.146 6 R CA -0.262 55.770 56.100 -0.113 0.000 1.190 6 R CB -0.216 30.028 30.300 -0.093 0.000 1.312 6 R HN 0.161 nan 8.270 nan 0.000 0.635 7 Q N 1.570 121.229 119.800 -0.236 0.000 2.325 7 Q HA 0.254 4.595 4.340 0.000 0.000 0.262 7 Q C -1.136 174.551 176.000 -0.522 0.000 0.968 7 Q CA -0.659 54.906 55.803 -0.397 0.000 0.877 7 Q CB 1.449 29.855 28.738 -0.553 0.000 1.253 7 Q HN 0.208 nan 8.270 nan 0.000 0.448 8 N N 3.533 122.053 118.700 -0.301 0.000 2.416 8 N HA 0.084 4.825 4.740 0.000 0.000 0.265 8 N C -1.522 173.881 175.510 -0.178 0.000 1.195 8 N CA 0.290 53.236 53.050 -0.172 0.000 0.943 8 N CB 0.239 38.685 38.487 -0.068 0.000 1.115 8 N HN 0.466 nan 8.380 nan 0.000 0.481 9 F N 2.439 122.411 119.950 0.038 0.000 2.406 9 F HA 0.174 4.701 4.527 0.000 0.000 0.358 9 F C 1.240 177.059 175.800 0.032 0.000 1.161 9 F CA -0.661 57.363 58.000 0.040 0.000 1.185 9 F CB 0.374 39.395 39.000 0.036 0.000 1.421 9 F HN 0.332 nan 8.300 nan 0.000 0.576 10 Q N 1.791 121.713 119.800 0.203 0.000 2.395 10 Q HA -0.062 4.278 4.340 0.000 0.000 0.271 10 Q C -0.372 175.679 176.000 0.085 0.000 1.026 10 Q CA -0.134 55.748 55.803 0.133 0.000 0.900 10 Q CB 0.641 29.484 28.738 0.176 0.000 1.266 10 Q HN 0.505 nan 8.270 nan 0.000 0.430 11 D N 2.091 122.472 120.400 -0.031 0.000 2.317 11 D HA 0.029 4.669 4.640 0.000 0.000 0.252 11 D C 0.171 176.319 176.300 -0.254 0.000 1.174 11 D CA -0.213 53.727 54.000 -0.101 0.000 0.866 11 D CB 0.703 41.435 40.800 -0.113 0.000 1.127 11 D HN 0.397 nan 8.370 nan 0.000 0.467 12 L N 3.954 125.084 121.223 -0.156 0.000 2.395 12 L HA 0.057 4.397 4.340 0.000 0.000 0.218 12 L C 1.687 178.418 176.870 -0.232 0.000 1.130 12 L CA 0.689 55.436 54.840 -0.154 0.000 0.826 12 L CB -0.806 41.277 42.059 0.040 0.000 0.941 12 L HN 0.527 nan 8.230 nan 0.000 0.451 13 N N -0.478 118.099 118.700 -0.206 0.000 2.381 13 N HA -0.131 4.610 4.740 0.000 0.000 0.182 13 N C 1.895 177.275 175.510 -0.217 0.000 1.025 13 N CA 0.775 53.727 53.050 -0.163 0.000 0.888 13 N CB -0.071 38.345 38.487 -0.119 0.000 0.965 13 N HN 0.324 nan 8.380 nan 0.000 0.438 14 L N -0.131 120.852 121.223 -0.400 0.000 2.127 14 L HA -0.104 4.236 4.340 0.000 0.000 0.211 14 L C 1.278 177.994 176.870 -0.257 0.000 1.089 14 L CA 1.262 55.858 54.840 -0.406 0.000 0.757 14 L CB -0.336 41.350 42.059 -0.622 0.000 0.899 14 L HN 0.110 nan 8.230 nan 0.000 0.434 15 F N -1.379 118.570 119.950 -0.002 0.000 2.773 15 F HA 0.107 4.634 4.527 0.000 0.000 0.304 15 F C 1.144 176.925 175.800 -0.032 0.000 1.129 15 F CA -0.618 57.381 58.000 -0.002 0.000 1.378 15 F CB -0.217 38.788 39.000 0.007 0.000 1.095 15 F HN -0.172 nan 8.300 nan 0.000 0.565 16 R N 1.488 122.023 120.500 0.057 0.000 2.488 16 R HA -0.006 4.334 4.340 0.000 0.000 0.317 16 R C 1.170 177.495 176.300 0.042 0.000 0.941 16 R CA 0.896 57.003 56.100 0.012 0.000 1.076 16 R CB -0.209 30.069 30.300 -0.038 0.000 0.917 16 R HN 0.526 nan 8.270 nan 0.000 0.407 17 G N 3.343 112.212 108.800 0.115 0.000 2.283 17 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 17 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 17 G C 0.385 175.393 174.900 0.179 0.000 1.029 17 G CA 0.490 45.736 45.100 0.244 0.000 0.840 17 G HN 0.630 nan 8.290 nan 0.000 0.505 18 L N -1.774 119.582 121.223 0.221 0.000 2.603 18 L HA 0.600 4.940 4.340 0.000 0.000 0.189 18 L C 1.418 178.438 176.870 0.249 0.000 1.082 18 L CA 0.575 55.405 54.840 -0.017 0.000 0.921 18 L CB 0.280 42.163 42.059 -0.293 0.000 1.694 18 L HN 1.266 nan 8.230 nan 0.000 0.491 19 G N 0.197 109.182 108.800 0.309 0.000 2.408 19 G HA2 -0.161 3.799 3.960 0.000 0.000 0.682 19 G HA3 -0.161 3.799 3.960 0.000 0.000 0.682 19 G C -0.173 174.691 174.900 -0.059 0.000 1.303 19 G CA -0.076 45.166 45.100 0.238 0.000 0.966 19 G HN 0.101 nan 8.290 nan 0.000 0.560 20 E N -0.575 119.449 120.200 -0.293 0.000 2.051 20 E HA 0.037 4.387 4.350 0.000 0.000 0.192 20 E C 0.462 176.934 176.600 -0.214 0.000 0.991 20 E CA 1.653 57.689 56.400 -0.606 0.000 0.799 20 E CB 0.154 29.605 29.700 -0.415 0.000 0.748 20 E HN 0.447 nan 8.360 nan 0.000 0.449 21 D N -1.854 118.530 120.400 -0.026 0.000 2.629 21 D HA 0.111 4.751 4.640 0.000 0.000 0.250 21 D C -2.052 174.273 176.300 0.041 0.000 1.126 21 D CA -2.146 51.864 54.000 0.016 0.000 0.852 21 D CB 1.693 42.496 40.800 0.006 0.000 1.335 21 D HN -0.209 nan 8.370 nan 0.000 0.518 22 P HA 0.106 nan 4.420 nan 0.000 0.225 22 P C 0.080 177.273 177.300 -0.179 0.000 1.156 22 P CA 0.044 62.994 63.100 -0.251 0.000 0.787 22 P CB 0.228 31.590 31.700 -0.563 0.000 0.802 23 A N 0.382 123.100 122.820 -0.169 0.000 2.401 23 A HA 0.169 4.490 4.320 0.000 0.000 0.259 23 A C -0.496 176.862 177.584 -0.378 0.000 1.103 23 A CA -0.348 51.548 52.037 -0.235 0.000 0.789 23 A CB -0.531 18.320 19.000 -0.248 0.000 1.035 23 A HN 0.130 nan 8.150 nan 0.000 0.491 24 Y N 2.298 122.370 120.300 -0.379 0.000 2.425 24 Y HA 0.395 4.945 4.550 0.001 0.000 0.331 24 Y C -0.031 175.579 175.900 -0.485 0.000 1.157 24 Y CA 0.388 58.298 58.100 -0.316 0.000 1.372 24 Y CB 0.255 38.630 38.460 -0.142 0.000 1.253 24 Y HN 0.729 nan 8.280 nan 0.000 0.536 25 H N 6.301 124.796 119.070 -0.959 0.000 2.877 25 H HA 0.323 4.879 4.556 0.000 0.000 0.347 25 H C -2.358 172.352 175.328 -1.031 0.000 1.042 25 H CA -2.173 53.346 56.048 -0.881 0.000 1.276 25 H CB 1.499 31.030 29.762 -0.385 0.000 1.681 25 H HN 0.543 nan 8.280 nan 0.000 0.521 26 P HA 0.090 nan 4.420 nan 0.000 0.272 26 P C -2.465 174.680 177.300 -0.258 0.000 1.240 26 P CA -1.226 61.658 63.100 -0.361 0.000 0.791 26 P CB 0.459 32.081 31.700 -0.129 0.000 0.978 27 P HA 0.272 nan 4.420 nan 0.000 0.276 27 P C -1.056 176.136 177.300 -0.180 0.000 1.261 27 P CA -0.357 62.533 63.100 -0.349 0.000 0.800 27 P CB 0.634 31.750 31.700 -0.974 0.000 1.066 28 V N 0.860 120.740 119.914 -0.057 0.000 2.668 28 V HA 0.199 4.319 4.120 0.000 0.000 0.304 28 V C -0.013 176.128 176.094 0.079 0.000 1.071 28 V CA -0.940 61.365 62.300 0.008 0.000 0.894 28 V CB 1.702 33.512 31.823 -0.022 0.000 1.008 28 V HN 0.348 nan 8.190 nan 0.000 0.425 29 L N 3.039 124.317 121.223 0.091 0.000 2.452 29 L HA 0.512 4.852 4.340 0.000 0.000 0.267 29 L C 1.134 178.043 176.870 0.065 0.000 1.188 29 L CA 0.854 55.754 54.840 0.101 0.000 0.821 29 L CB 0.730 42.853 42.059 0.107 0.000 1.102 29 L HN 0.872 nan 8.230 nan 0.000 0.470 30 T N -0.795 113.797 114.554 0.063 0.000 3.313 30 T HA 0.017 4.367 4.350 0.000 0.000 0.266 30 T C 0.883 175.609 174.700 0.043 0.000 0.987 30 T CA 0.239 62.365 62.100 0.045 0.000 1.086 30 T CB 0.455 69.349 68.868 0.043 0.000 1.159 30 T HN 0.765 nan 8.240 nan 0.000 0.450 31 D N 1.831 122.262 120.400 0.052 0.000 2.369 31 D HA 0.056 4.696 4.640 0.000 0.000 0.211 31 D C 0.499 176.851 176.300 0.086 0.000 1.077 31 D CA -0.198 53.835 54.000 0.054 0.000 0.842 31 D CB 0.548 41.375 40.800 0.044 0.000 0.947 31 D HN 0.464 nan 8.370 nan 0.000 0.509 32 R N 0.509 121.072 120.500 0.105 0.000 2.548 32 R HA 0.521 4.861 4.340 0.000 0.000 0.280 32 R C -3.127 173.264 176.300 0.151 0.000 1.061 32 R CA -1.519 54.689 56.100 0.181 0.000 0.915 32 R CB 0.953 31.385 30.300 0.220 0.000 1.210 32 R HN -0.257 nan 8.270 nan 0.000 0.442 33 P HA 0.052 nan 4.420 nan 0.000 0.271 33 P C -0.194 177.189 177.300 0.138 0.000 1.216 33 P CA -0.531 62.611 63.100 0.070 0.000 0.776 33 P CB 1.276 32.953 31.700 -0.040 0.000 0.881 34 R N 1.496 122.056 120.500 0.100 0.000 2.115 34 R HA -0.038 4.303 4.340 0.000 0.000 0.230 34 R C -0.211 176.169 176.300 0.134 0.000 1.111 34 R CA 1.164 57.333 56.100 0.114 0.000 0.976 34 R CB 0.070 30.417 30.300 0.079 0.000 0.870 34 R HN 0.551 nan 8.270 nan 0.000 0.445 35 D N -0.131 120.335 120.400 0.109 0.000 2.280 35 D HA 0.053 4.693 4.640 0.000 0.000 0.236 35 D C -0.895 175.488 176.300 0.138 0.000 1.082 35 D CA -0.205 53.865 54.000 0.118 0.000 0.834 35 D CB 0.943 41.780 40.800 0.062 0.000 1.100 35 D HN 0.153 nan 8.370 nan 0.000 0.486 36 W N 4.801 126.126 121.300 0.042 0.000 2.433 36 W HA 0.280 4.940 4.660 0.000 0.000 0.315 36 W C -2.337 174.219 176.519 0.062 0.000 1.087 36 W CA -2.005 55.365 57.345 0.042 0.000 1.205 36 W CB 1.352 30.832 29.460 0.033 0.000 1.288 36 W HN 0.189 nan 8.180 nan 0.000 0.504 37 P HA 0.074 nan 4.420 nan 0.000 0.271 37 P C 0.494 177.938 177.300 0.240 0.000 1.226 37 P CA -0.014 63.069 63.100 -0.027 0.000 0.765 37 P CB 1.028 32.621 31.700 -0.179 0.000 0.835 38 L N 2.113 123.481 121.223 0.242 0.000 2.465 38 L HA -0.114 4.226 4.340 0.000 0.000 0.224 38 L C 2.089 179.121 176.870 0.270 0.000 1.145 38 L CA 1.264 56.291 54.840 0.313 0.000 0.834 38 L CB -0.940 41.227 42.059 0.181 0.000 0.944 38 L HN 0.455 nan 8.230 nan 0.000 0.451 39 D N 0.347 120.856 120.400 0.181 0.000 2.218 39 D HA -0.226 4.414 4.640 0.000 0.000 0.204 39 D C 1.287 177.712 176.300 0.208 0.000 0.976 39 D CA 0.987 55.076 54.000 0.147 0.000 0.853 39 D CB -0.100 40.748 40.800 0.080 0.000 0.939 39 D HN 0.399 nan 8.370 nan 0.000 0.481 40 R N -0.899 119.778 120.500 0.295 0.000 2.633 40 R HA 0.107 4.447 4.340 0.000 0.000 0.348 40 R C 0.945 177.586 176.300 0.568 0.000 1.100 40 R CA -0.573 55.757 56.100 0.384 0.000 1.068 40 R CB -0.387 30.116 30.300 0.338 0.000 1.351 40 R HN 0.183 nan 8.270 nan 0.000 0.575 41 W N 2.276 123.748 121.300 0.287 0.000 2.290 41 W HA -0.379 4.282 4.660 0.001 0.000 0.328 41 W C 2.035 178.534 176.519 -0.034 0.000 1.272 41 W CA 2.839 60.260 57.345 0.126 0.000 1.262 41 W CB -0.302 29.203 29.460 0.074 0.000 1.151 41 W HN 0.204 nan 8.180 nan 0.000 0.473 42 A N 0.392 123.258 122.820 0.076 0.000 1.978 42 A HA -0.246 4.074 4.320 0.000 0.000 0.220 42 A C 1.634 179.045 177.584 -0.289 0.000 1.170 42 A CA 1.909 53.794 52.037 -0.254 0.000 0.636 42 A CB -1.050 18.012 19.000 0.104 0.000 0.810 42 A HN 0.632 nan 8.150 nan 0.000 0.448 43 E N 0.350 120.495 120.200 -0.092 0.000 2.463 43 E HA 0.408 4.758 4.350 0.000 0.000 0.191 43 E C 0.497 176.961 176.600 -0.227 0.000 1.083 43 E CA 0.042 56.409 56.400 -0.055 0.000 0.872 43 E CB -0.285 29.490 29.700 0.125 0.000 0.966 43 E HN 0.546 nan 8.360 nan 0.000 0.491 44 A N 2.936 125.325 122.820 -0.719 0.000 2.340 44 A HA 0.396 4.717 4.320 0.000 0.000 0.268 44 A C -2.193 174.883 177.584 -0.847 0.000 1.100 44 A CA -1.450 49.684 52.037 -1.504 0.000 0.803 44 A CB 0.155 17.927 19.000 -2.046 0.000 1.043 44 A HN -0.019 nan 8.150 nan 0.000 0.488 45 P HA 0.403 nan 4.420 nan 0.000 0.281 45 P C -0.149 176.944 177.300 -0.344 0.000 1.249 45 P CA -0.461 62.417 63.100 -0.370 0.000 0.810 45 P CB 0.930 32.495 31.700 -0.225 0.000 1.008 46 R N 0.344 120.689 120.500 -0.257 0.000 2.362 46 R HA 0.119 4.459 4.340 0.000 0.000 0.227 46 R C -0.078 176.120 176.300 -0.170 0.000 0.905 46 R CA 0.073 56.037 56.100 -0.226 0.000 1.067 46 R CB 0.047 30.226 30.300 -0.203 0.000 1.078 46 R HN 0.668 nan 8.270 nan 0.000 0.516 47 D N -0.480 119.825 120.400 -0.158 0.000 2.312 47 D HA 0.023 4.663 4.640 0.000 0.000 0.248 47 D C 1.136 177.329 176.300 -0.179 0.000 1.086 47 D CA -0.689 53.226 54.000 -0.142 0.000 0.948 47 D CB 0.998 41.729 40.800 -0.114 0.000 1.162 47 D HN -0.270 nan 8.370 nan 0.000 0.446 48 L N 1.848 122.940 121.223 -0.218 0.000 1.963 48 L HA -0.006 4.335 4.340 0.000 0.000 0.220 48 L C 1.818 178.423 176.870 -0.442 0.000 1.076 48 L CA 2.998 57.621 54.840 -0.361 0.000 0.772 48 L CB -1.005 40.775 42.059 -0.464 0.000 0.892 48 L HN 1.001 nan 8.230 nan 0.000 0.435 49 G N -4.198 104.368 108.800 -0.390 0.000 3.006 49 G HA2 -0.165 3.796 3.960 0.000 0.000 0.195 49 G HA3 -0.165 3.796 3.960 0.000 0.000 0.195 49 G C -0.000 174.851 174.900 -0.080 0.000 1.034 49 G CA 0.020 44.998 45.100 -0.204 0.000 0.807 49 G HN 0.614 nan 8.290 nan 0.000 0.469 50 Y N 0.274 120.574 120.300 -0.001 0.000 2.857 50 Y HA 0.850 5.401 4.550 0.000 0.000 0.318 50 Y C 0.350 176.253 175.900 0.005 0.000 1.313 50 Y CA -1.229 56.873 58.100 0.003 0.000 1.117 50 Y CB 0.649 39.110 38.460 0.001 0.000 1.344 50 Y HN 0.338 nan 8.280 nan 0.000 0.525 51 S N 1.283 117.162 115.700 0.299 0.000 2.481 51 S HA 0.087 4.558 4.470 0.000 0.000 0.276 51 S C 0.266 175.006 174.600 0.234 0.000 1.247 51 S CA -0.377 57.944 58.200 0.202 0.000 1.053 51 S CB -0.229 63.081 63.200 0.183 0.000 0.925 51 S HN 0.765 nan 8.310 nan 0.000 0.491 52 D N 4.947 125.428 120.400 0.135 0.000 2.400 52 D HA -0.080 4.561 4.640 0.000 0.000 0.243 52 D C 0.890 177.243 176.300 0.089 0.000 1.184 52 D CA -0.147 53.901 54.000 0.080 0.000 0.853 52 D CB -0.509 40.313 40.800 0.037 0.000 0.944 52 D HN 0.671 nan 8.370 nan 0.000 0.501 53 F N 0.888 120.840 119.950 0.002 0.000 2.149 53 F HA 0.011 4.539 4.527 0.001 0.000 0.294 53 F C 0.880 176.674 175.800 -0.010 0.000 1.095 53 F CA 0.927 58.931 58.000 0.005 0.000 1.276 53 F CB 0.417 39.425 39.000 0.013 0.000 1.023 53 F HN 0.048 nan 8.300 nan 0.000 0.480 54 S N 0.596 115.948 115.700 -0.581 0.000 2.751 54 S HA 0.250 4.720 4.470 0.000 0.000 0.148 54 S C -1.989 172.367 174.600 -0.406 0.000 1.057 54 S CA -0.715 57.094 58.200 -0.653 0.000 1.103 54 S CB 0.061 62.642 63.200 -1.032 0.000 1.709 54 S HN 0.176 nan 8.310 nan 0.000 0.484 55 P HA 0.108 nan 4.420 nan 0.000 0.236 55 P C 0.111 177.213 177.300 -0.330 0.000 1.177 55 P CA 0.170 63.018 63.100 -0.421 0.000 0.773 55 P CB -0.095 31.322 31.700 -0.472 0.000 0.878 56 Y N 1.161 121.424 120.300 -0.062 0.000 2.298 56 Y HA 0.317 4.867 4.550 0.001 0.000 0.329 56 Y C 1.365 177.144 175.900 -0.201 0.000 1.293 56 Y CA -0.528 57.507 58.100 -0.109 0.000 1.388 56 Y CB 0.681 39.065 38.460 -0.126 0.000 1.309 56 Y HN -0.009 nan 8.280 nan 0.000 0.544 57 Q N 0.302 120.061 119.800 -0.068 0.000 2.738 57 Q HA 0.372 4.713 4.340 0.000 0.000 0.301 57 Q C -2.074 173.914 176.000 -0.020 0.000 0.901 57 Q CA -1.123 54.513 55.803 -0.278 0.000 0.756 57 Q CB 2.362 30.493 28.738 -1.011 0.000 1.463 57 Q HN 0.785 nan 8.270 nan 0.000 0.432 58 W N 1.993 123.152 121.300 -0.234 0.000 2.957 58 W HA 0.366 5.026 4.660 0.000 0.000 0.327 58 W C -0.811 175.661 176.519 -0.078 0.000 1.039 58 W CA -0.434 56.855 57.345 -0.094 0.000 1.257 58 W CB 1.060 30.522 29.460 0.003 0.000 1.238 58 W HN 0.927 nan 8.180 nan 0.000 0.406 59 R N 3.148 123.356 120.500 -0.487 0.000 3.641 59 R HA -0.215 4.125 4.340 0.000 0.000 0.286 59 R C 0.951 177.165 176.300 -0.144 0.000 1.153 59 R CA 1.551 57.436 56.100 -0.359 0.000 0.775 59 R CB -1.877 28.185 30.300 -0.396 0.000 1.215 59 R HN 1.266 nan 8.270 nan 0.000 0.474 60 G N -0.648 108.071 108.800 -0.135 0.000 2.176 60 G HA2 -0.318 3.643 3.960 0.000 0.000 0.253 60 G HA3 -0.318 3.643 3.960 0.000 0.000 0.253 60 G C 0.203 175.122 174.900 0.031 0.000 0.979 60 G CA 0.371 45.478 45.100 0.012 0.000 0.641 60 G HN 0.255 nan 8.290 nan 0.000 0.530 61 L N 0.698 121.909 121.223 -0.021 0.000 2.334 61 L HA 0.573 4.913 4.340 0.000 0.000 0.277 61 L C 1.273 178.112 176.870 -0.051 0.000 1.075 61 L CA -1.084 53.766 54.840 0.016 0.000 0.804 61 L CB 0.844 42.950 42.059 0.079 0.000 1.174 61 L HN 0.066 nan 8.230 nan 0.000 0.438 62 R N 2.044 122.542 120.500 -0.003 0.000 2.694 62 R HA 0.354 4.695 4.340 0.000 0.000 0.268 62 R C -0.600 175.692 176.300 -0.014 0.000 1.061 62 R CA -0.343 55.751 56.100 -0.010 0.000 1.133 62 R CB 0.552 30.904 30.300 0.086 0.000 1.020 62 R HN 0.386 nan 8.270 nan 0.000 0.475 63 M N 3.429 123.005 119.600 -0.040 0.000 2.134 63 M HA 0.195 4.675 4.480 0.000 0.000 0.310 63 M C 0.503 176.767 176.300 -0.060 0.000 0.966 63 M CA -0.319 54.927 55.300 -0.091 0.000 0.922 63 M CB 1.723 34.227 32.600 -0.159 0.000 1.537 63 M HN 0.578 nan 8.290 nan 0.000 0.424 64 L N 1.321 122.503 121.223 -0.069 0.000 2.446 64 L HA 0.086 4.426 4.340 0.000 0.000 0.219 64 L C 0.557 177.372 176.870 -0.092 0.000 1.116 64 L CA 0.530 55.332 54.840 -0.063 0.000 0.844 64 L CB -0.143 41.898 42.059 -0.031 0.000 0.970 64 L HN 0.539 nan 8.230 nan 0.000 0.457 65 K N 2.080 122.369 120.400 -0.186 0.000 2.284 65 K HA 0.134 4.454 4.320 0.000 0.000 0.287 65 K C -0.484 175.927 176.600 -0.315 0.000 1.081 65 K CA -0.521 55.619 56.287 -0.245 0.000 0.910 65 K CB 0.687 32.955 32.500 -0.387 0.000 1.088 65 K HN 0.039 nan 8.250 nan 0.000 0.478 66 D N 2.911 123.163 120.400 -0.248 0.000 2.360 66 D HA 0.048 4.688 4.640 0.000 0.000 0.242 66 D C -1.896 174.105 176.300 -0.499 0.000 1.184 66 D CA -1.933 51.804 54.000 -0.438 0.000 0.930 66 D CB 0.470 41.140 40.800 -0.216 0.000 1.161 66 D HN 0.083 nan 8.370 nan 0.000 0.447 67 P HA -0.134 nan 4.420 nan 0.000 0.218 67 P C 0.745 177.897 177.300 -0.246 0.000 1.148 67 P CA 1.106 63.959 63.100 -0.412 0.000 0.822 67 P CB 0.124 31.589 31.700 -0.391 0.000 0.784 68 D N -1.029 119.244 120.400 -0.211 0.000 2.092 68 D HA -0.119 4.522 4.640 0.000 0.000 0.193 68 D C 1.706 177.933 176.300 -0.122 0.000 0.994 68 D CA 1.596 55.519 54.000 -0.128 0.000 0.828 68 D CB -0.562 40.181 40.800 -0.095 0.000 0.963 68 D HN 0.149 nan 8.370 nan 0.000 0.450 69 T N 1.227 115.690 114.554 -0.151 0.000 2.803 69 T HA -0.171 4.180 4.350 0.000 0.000 0.269 69 T C 1.996 176.622 174.700 -0.123 0.000 1.052 69 T CA 1.034 63.045 62.100 -0.147 0.000 1.136 69 T CB -0.120 68.674 68.868 -0.123 0.000 0.864 69 T HN 0.233 nan 8.240 nan 0.000 0.467 70 Q N 0.318 120.002 119.800 -0.193 0.000 2.079 70 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 70 Q C 2.768 178.866 176.000 0.163 0.000 0.974 70 Q CA 1.268 56.971 55.803 -0.166 0.000 0.840 70 Q CB -0.290 28.233 28.738 -0.358 0.000 0.898 70 Q HN 0.564 nan 8.270 nan 0.000 0.430 71 A N 0.326 123.174 122.820 0.047 0.000 1.883 71 A HA -0.180 4.140 4.320 0.000 0.000 0.217 71 A C 2.322 179.980 177.584 0.123 0.000 1.186 71 A CA 1.580 53.657 52.037 0.067 0.000 0.624 71 A CB -0.916 18.078 19.000 -0.009 0.000 0.822 71 A HN 0.222 nan 8.150 nan 0.000 0.444 72 V N -1.454 118.485 119.914 0.041 0.000 2.252 72 V HA -0.343 3.777 4.120 0.000 0.000 0.249 72 V C 2.371 178.421 176.094 -0.074 0.000 1.056 72 V CA 2.268 64.559 62.300 -0.014 0.000 1.022 72 V CB -1.146 30.590 31.823 -0.144 0.000 0.641 72 V HN 0.691 nan 8.190 nan 0.000 0.445 73 Y N -0.743 119.603 120.300 0.077 0.000 2.224 73 Y HA -0.256 4.294 4.550 0.000 0.000 0.289 73 Y C 2.760 178.740 175.900 0.133 0.000 1.146 73 Y CA 1.846 60.025 58.100 0.132 0.000 1.182 73 Y CB -0.331 38.369 38.460 0.399 0.000 0.983 73 Y HN 0.366 nan 8.280 nan 0.000 0.524 74 H N 0.680 119.902 119.070 0.254 0.000 2.321 74 H HA -0.173 4.383 4.556 0.000 0.000 0.300 74 H C 1.060 176.433 175.328 0.076 0.000 1.087 74 H CA 2.278 58.386 56.048 0.099 0.000 1.319 74 H CB -0.241 29.561 29.762 0.065 0.000 1.379 74 H HN 0.390 nan 8.280 nan 0.000 0.501 75 D N -0.011 120.566 120.400 0.294 0.000 2.178 75 D HA -0.109 4.531 4.640 0.000 0.000 0.202 75 D C 2.419 178.825 176.300 0.177 0.000 0.974 75 D CA 0.992 55.173 54.000 0.302 0.000 0.841 75 D CB -0.082 40.955 40.800 0.394 0.000 0.953 75 D HN 0.358 nan 8.370 nan 0.000 0.478 76 M N -0.192 119.326 119.600 -0.136 0.000 2.388 76 M HA -0.029 4.451 4.480 0.000 0.000 0.265 76 M C 0.964 177.172 176.300 -0.154 0.000 1.088 76 M CA 0.769 55.822 55.300 -0.412 0.000 1.134 76 M CB 0.303 32.381 32.600 -0.870 0.000 1.384 76 M HN 0.028 nan 8.290 nan 0.000 0.447 77 L N -0.431 120.763 121.223 -0.049 0.000 2.131 77 L HA -0.097 4.243 4.340 0.000 0.000 0.206 77 L C 2.085 178.990 176.870 0.058 0.000 1.087 77 L CA 1.652 56.475 54.840 -0.028 0.000 0.767 77 L CB -1.152 40.872 42.059 -0.059 0.000 0.917 77 L HN 0.522 nan 8.230 nan 0.000 0.441 78 W N 0.719 121.919 121.300 -0.167 0.000 2.333 78 W HA -0.286 4.374 4.660 0.000 0.000 0.316 78 W C 2.428 178.929 176.519 -0.030 0.000 1.215 78 W CA 1.775 59.052 57.345 -0.113 0.000 1.278 78 W CB 0.150 29.554 29.460 -0.093 0.000 1.154 78 W HN 0.325 nan 8.180 nan 0.000 0.486 79 E N 0.147 120.447 120.200 0.168 0.000 2.047 79 E HA -0.251 4.100 4.350 0.000 0.000 0.191 79 E C 2.334 178.950 176.600 0.026 0.000 0.987 79 E CA 1.338 57.792 56.400 0.089 0.000 0.799 79 E CB -0.587 29.245 29.700 0.221 0.000 0.752 79 E HN 0.177 nan 8.360 nan 0.000 0.449 80 L N 0.708 121.956 121.223 0.042 0.000 2.375 80 L HA 0.106 4.446 4.340 0.000 0.000 0.215 80 L C 0.077 176.948 176.870 0.001 0.000 1.108 80 L CA 0.599 55.471 54.840 0.053 0.000 0.830 80 L CB -0.173 41.930 42.059 0.072 0.000 0.959 80 L HN 0.207 nan 8.230 nan 0.000 0.457 81 R N 0.339 120.815 120.500 -0.042 0.000 2.939 81 R HA -0.153 4.187 4.340 0.000 0.000 0.255 81 R C -2.292 173.989 176.300 -0.032 0.000 0.882 81 R CA -0.205 55.858 56.100 -0.060 0.000 0.658 81 R CB -1.680 28.561 30.300 -0.099 0.000 1.447 81 R HN 0.309 nan 8.270 nan 0.000 0.506 82 P HA 0.125 nan 4.420 nan 0.000 0.275 82 P C 0.163 177.439 177.300 -0.041 0.000 1.228 82 P CA -0.383 62.702 63.100 -0.026 0.000 0.786 82 P CB 0.865 32.529 31.700 -0.060 0.000 0.927 83 R N 0.138 120.620 120.500 -0.030 0.000 2.282 83 R HA 0.256 4.596 4.340 0.000 0.000 0.195 83 R C -0.170 176.086 176.300 -0.072 0.000 0.909 83 R CA 0.854 56.926 56.100 -0.047 0.000 1.039 83 R CB 0.419 30.696 30.300 -0.038 0.000 1.015 83 R HN 0.457 nan 8.270 nan 0.000 0.513 84 T N -0.344 114.165 114.554 -0.075 0.000 3.041 84 T HA 0.484 4.834 4.350 0.000 0.000 0.321 84 T C -1.295 173.332 174.700 -0.122 0.000 1.184 84 T CA -0.490 61.551 62.100 -0.097 0.000 1.050 84 T CB 1.891 70.701 68.868 -0.097 0.000 1.159 84 T HN -0.058 nan 8.240 nan 0.000 0.469 85 I N 2.487 122.944 120.570 -0.189 0.000 2.569 85 I HA 0.563 4.733 4.170 0.000 0.000 0.290 85 I C -0.953 174.975 176.117 -0.316 0.000 1.088 85 I CA -0.998 60.117 61.300 -0.309 0.000 1.047 85 I CB 2.156 39.862 38.000 -0.489 0.000 1.237 85 I HN 0.299 nan 8.210 nan 0.000 0.421 86 V N 5.282 124.975 119.914 -0.369 0.000 2.448 86 V HA 0.441 4.561 4.120 0.000 0.000 0.295 86 V C -0.275 175.584 176.094 -0.391 0.000 1.025 86 V CA -0.756 61.303 62.300 -0.402 0.000 0.859 86 V CB 1.791 33.197 31.823 -0.695 0.000 0.988 86 V HN 0.559 nan 8.190 nan 0.000 0.431 87 E N 3.773 123.842 120.200 -0.219 0.000 2.175 87 E HA 0.418 4.768 4.350 0.000 0.000 0.278 87 E C -1.000 175.589 176.600 -0.018 0.000 0.969 87 E CA -0.510 55.838 56.400 -0.087 0.000 0.796 87 E CB 2.620 32.336 29.700 0.026 0.000 1.104 87 E HN 0.503 nan 8.360 nan 0.000 0.395 88 L N 2.631 123.894 121.223 0.065 0.000 2.314 88 L HA 0.405 4.745 4.340 0.000 0.000 0.275 88 L C -0.124 176.855 176.870 0.181 0.000 1.068 88 L CA -0.044 54.910 54.840 0.190 0.000 0.894 88 L CB 0.281 42.553 42.059 0.355 0.000 1.275 88 L HN 0.731 nan 8.230 nan 0.000 0.432 89 G N 2.809 111.698 108.800 0.147 0.000 2.881 89 G HA2 -0.080 3.881 3.960 0.000 0.000 0.597 89 G HA3 -0.080 3.881 3.960 0.000 0.000 0.597 89 G C -0.251 174.731 174.900 0.136 0.000 1.188 89 G CA -0.436 44.749 45.100 0.142 0.000 1.218 89 G HN 0.302 nan 8.290 nan 0.000 0.544 90 V N 3.031 123.027 119.914 0.137 0.000 2.326 90 V HA 0.225 4.346 4.120 0.000 0.000 0.238 90 V C 1.586 177.812 176.094 0.220 0.000 1.038 90 V CA 2.515 64.899 62.300 0.141 0.000 1.032 90 V CB -1.027 30.858 31.823 0.103 0.000 0.675 90 V HN 1.663 nan 8.190 nan 0.000 0.467 91 Y N 1.328 121.658 120.300 0.050 0.000 2.896 91 Y HA -0.438 4.112 4.550 0.000 0.000 0.466 91 Y C 1.732 177.658 175.900 0.043 0.000 1.199 91 Y CA 1.592 59.721 58.100 0.049 0.000 2.510 91 Y CB -1.682 36.806 38.460 0.048 0.000 1.232 91 Y HN 0.491 nan 8.280 nan 0.000 0.631 92 N N 2.241 120.776 118.700 -0.275 0.000 2.463 92 N HA 0.128 4.868 4.740 0.000 0.000 0.181 92 N C 1.463 176.939 175.510 -0.056 0.000 1.078 92 N CA 1.578 54.473 53.050 -0.259 0.000 0.902 92 N CB -0.034 38.271 38.487 -0.304 0.000 0.970 92 N HN 1.628 nan 8.380 nan 0.000 0.451 93 G N -0.348 108.468 108.800 0.026 0.000 2.160 93 G HA2 -0.265 3.696 3.960 0.000 0.000 0.251 93 G HA3 -0.265 3.696 3.960 0.000 0.000 0.251 93 G C 0.911 175.844 174.900 0.056 0.000 1.008 93 G CA 0.548 45.679 45.100 0.051 0.000 0.724 93 G HN 0.654 nan 8.290 nan 0.000 0.514 94 G N 0.898 109.727 108.800 0.048 0.000 2.421 94 G HA2 0.002 3.963 3.960 0.000 0.000 0.216 94 G HA3 0.002 3.963 3.960 0.000 0.000 0.216 94 G C 2.192 177.100 174.900 0.015 0.000 1.171 94 G CA 2.064 47.197 45.100 0.054 0.000 0.775 94 G HN 1.644 nan 8.290 nan 0.000 0.543 95 S N 0.520 116.190 115.700 -0.050 0.000 2.402 95 S HA -0.110 4.361 4.470 0.000 0.000 0.233 95 S C 2.263 176.871 174.600 0.015 0.000 1.030 95 S CA 1.287 59.395 58.200 -0.152 0.000 1.003 95 S CB -0.322 62.791 63.200 -0.145 0.000 0.813 95 S HN 0.060 nan 8.310 nan 0.000 0.477 96 L N 2.195 123.484 121.223 0.112 0.000 2.017 96 L HA 0.112 4.452 4.340 0.000 0.000 0.208 96 L C 3.125 180.072 176.870 0.129 0.000 1.073 96 L CA 1.578 56.514 54.840 0.160 0.000 0.745 96 L CB -2.002 40.118 42.059 0.102 0.000 0.894 96 L HN 0.468 nan 8.230 nan 0.000 0.432 97 A N -1.505 121.382 122.820 0.112 0.000 1.883 97 A HA -0.293 4.028 4.320 0.000 0.000 0.217 97 A C 2.213 179.841 177.584 0.074 0.000 1.186 97 A CA 1.762 53.886 52.037 0.145 0.000 0.624 97 A CB -1.272 17.875 19.000 0.245 0.000 0.822 97 A HN 0.580 nan 8.150 nan 0.000 0.444 98 W N -0.347 120.736 121.300 -0.362 0.000 2.335 98 W HA -0.188 4.472 4.660 0.000 0.000 0.311 98 W C 1.884 178.089 176.519 -0.524 0.000 1.213 98 W CA 1.933 58.745 57.345 -0.888 0.000 1.274 98 W CB -0.554 28.232 29.460 -1.124 0.000 1.148 98 W HN 0.316 nan 8.180 nan 0.000 0.498 99 F N 0.013 119.843 119.950 -0.201 0.000 2.171 99 F HA -0.205 4.322 4.527 0.000 0.000 0.300 99 F C 2.829 178.435 175.800 -0.323 0.000 1.090 99 F CA 1.669 59.476 58.000 -0.322 0.000 1.293 99 F CB -0.476 38.433 39.000 -0.152 0.000 1.013 99 F HN -0.177 nan 8.300 nan 0.000 0.486 100 R N 0.567 121.061 120.500 -0.009 0.000 2.062 100 R HA -0.119 4.221 4.340 0.000 0.000 0.226 100 R C 1.602 177.862 176.300 -0.067 0.000 1.125 100 R CA 1.750 57.833 56.100 -0.028 0.000 0.966 100 R CB -0.379 29.930 30.300 0.015 0.000 0.861 100 R HN 0.126 nan 8.270 nan 0.000 0.433 101 D N 0.939 121.301 120.400 -0.062 0.000 2.149 101 D HA -0.172 4.468 4.640 0.000 0.000 0.198 101 D C 1.857 178.095 176.300 -0.103 0.000 0.990 101 D CA 0.860 54.865 54.000 0.008 0.000 0.839 101 D CB -0.079 40.879 40.800 0.264 0.000 0.948 101 D HN 0.174 nan 8.370 nan 0.000 0.460 102 L N 0.447 121.457 121.223 -0.355 0.000 2.027 102 L HA -0.129 4.211 4.340 0.000 0.000 0.206 102 L C 2.298 179.044 176.870 -0.207 0.000 1.074 102 L CA 1.471 56.078 54.840 -0.388 0.000 0.745 102 L CB -0.523 41.070 42.059 -0.776 0.000 0.898 102 L HN 0.121 nan 8.230 nan 0.000 0.433 103 T N -3.247 111.202 114.554 -0.175 0.000 2.977 103 T HA -0.193 4.157 4.350 0.000 0.000 0.271 103 T C 1.806 176.478 174.700 -0.047 0.000 1.105 103 T CA 1.062 63.107 62.100 -0.092 0.000 1.116 103 T CB -0.162 68.656 68.868 -0.083 0.000 0.878 103 T HN 0.259 nan 8.240 nan 0.000 0.509 104 K N 0.551 120.927 120.400 -0.041 0.000 2.044 104 K HA 0.286 4.607 4.320 0.000 0.000 0.204 104 K C 2.220 178.823 176.600 0.005 0.000 1.045 104 K CA 0.544 56.825 56.287 -0.011 0.000 0.951 104 K CB -0.212 32.288 32.500 0.000 0.000 0.738 104 K HN 0.226 nan 8.250 nan 0.000 0.443 105 I N 1.136 121.708 120.570 0.003 0.000 2.248 105 I HA -0.321 3.850 4.170 0.000 0.000 0.248 105 I C 2.176 178.321 176.117 0.047 0.000 1.107 105 I CA 1.411 62.723 61.300 0.021 0.000 1.373 105 I CB -0.018 37.989 38.000 0.013 0.000 1.055 105 I HN 0.257 nan 8.210 nan 0.000 0.418 106 M N -0.422 119.209 119.600 0.052 0.000 2.562 106 M HA 0.079 4.559 4.480 0.000 0.000 0.257 106 M C 1.209 177.599 176.300 0.151 0.000 1.099 106 M CA 0.876 56.279 55.300 0.172 0.000 1.099 106 M CB 0.073 32.784 32.600 0.185 0.000 1.427 106 M HN 0.441 nan 8.290 nan 0.000 0.489 107 G N 2.388 111.227 108.800 0.066 0.000 2.212 107 G HA2 -0.217 3.743 3.960 0.000 0.000 0.255 107 G HA3 -0.217 3.743 3.960 0.000 0.000 0.255 107 G C -0.222 174.681 174.900 0.004 0.000 1.062 107 G CA -0.311 44.810 45.100 0.034 0.000 0.815 107 G HN 0.522 nan 8.290 nan 0.000 0.497 108 I N -0.048 120.519 120.570 -0.005 0.000 2.382 108 I HA 0.306 4.476 4.170 0.000 0.000 0.286 108 I C -0.335 175.763 176.117 -0.031 0.000 1.002 108 I CA -1.026 60.258 61.300 -0.025 0.000 1.135 108 I CB 1.711 39.692 38.000 -0.032 0.000 1.288 108 I HN 0.003 nan 8.210 nan 0.000 0.448 109 D N 6.162 126.544 120.400 -0.031 0.000 2.348 109 D HA 0.153 4.794 4.640 0.000 0.000 0.259 109 D C -0.965 175.309 176.300 -0.043 0.000 1.296 109 D CA 0.264 54.245 54.000 -0.033 0.000 0.931 109 D CB 0.532 41.315 40.800 -0.029 0.000 1.067 109 D HN 0.613 nan 8.370 nan 0.000 0.503 110 C N 6.359 125.629 119.300 -0.049 0.000 2.571 110 C HA 0.326 4.786 4.460 0.000 0.000 0.343 110 C C -0.763 174.188 174.990 -0.066 0.000 1.082 110 C CA -0.849 58.131 59.018 -0.064 0.000 1.339 110 C CB 0.462 28.156 27.740 -0.077 0.000 1.893 110 C HN 0.493 nan 8.230 nan 0.000 0.445 111 Q N 3.521 123.281 119.800 -0.068 0.000 2.332 111 Q HA 0.365 4.705 4.340 0.000 0.000 0.263 111 Q C -0.048 175.902 176.000 -0.083 0.000 0.979 111 Q CA 0.149 55.912 55.803 -0.066 0.000 0.885 111 Q CB 1.459 30.158 28.738 -0.064 0.000 1.218 111 Q HN 0.686 nan 8.270 nan 0.000 0.405 112 V N 3.911 123.781 119.914 -0.072 0.000 2.630 112 V HA 0.569 4.690 4.120 0.000 0.000 0.305 112 V C 0.245 176.297 176.094 -0.071 0.000 1.046 112 V CA -0.660 61.589 62.300 -0.085 0.000 0.934 112 V CB 1.724 33.519 31.823 -0.046 0.000 1.003 112 V HN 0.593 nan 8.190 nan 0.000 0.451 113 I N 2.270 122.789 120.570 -0.085 0.000 2.619 113 I HA 0.678 4.848 4.170 0.000 0.000 0.292 113 I C 0.184 176.276 176.117 -0.042 0.000 1.100 113 I CA -0.493 60.770 61.300 -0.062 0.000 1.043 113 I CB 2.339 40.305 38.000 -0.056 0.000 1.239 113 I HN 0.744 nan 8.210 nan 0.000 0.420 114 G N 6.342 115.139 108.800 -0.004 0.000 2.530 114 G HA2 0.811 4.771 3.960 0.000 0.000 0.316 114 G HA3 0.811 4.771 3.960 0.000 0.000 0.316 114 G C -1.089 173.855 174.900 0.074 0.000 1.298 114 G CA -0.409 44.709 45.100 0.030 0.000 0.948 114 G HN 0.460 nan 8.290 nan 0.000 0.486 115 I N 1.734 122.353 120.570 0.083 0.000 2.498 115 I HA 0.520 4.691 4.170 0.000 0.000 0.290 115 I C -1.278 174.891 176.117 0.086 0.000 1.032 115 I CA -0.717 60.640 61.300 0.094 0.000 1.073 115 I CB 2.609 40.670 38.000 0.101 0.000 1.251 115 I HN 0.298 nan 8.210 nan 0.000 0.426 116 D N 3.340 123.777 120.400 0.061 0.000 2.745 116 D HA 0.140 4.780 4.640 0.000 0.000 0.221 116 D C 0.232 176.553 176.300 0.034 0.000 1.237 116 D CA -0.573 53.465 54.000 0.064 0.000 0.781 116 D CB 1.977 42.827 40.800 0.083 0.000 1.575 116 D HN 0.659 nan 8.370 nan 0.000 0.482 117 R N 1.294 121.814 120.500 0.032 0.000 2.189 117 R HA 0.019 4.359 4.340 0.000 0.000 0.218 117 R C 0.028 176.345 176.300 0.029 0.000 1.074 117 R CA 0.955 57.065 56.100 0.017 0.000 0.991 117 R CB 0.149 30.460 30.300 0.018 0.000 0.883 117 R HN 0.102 nan 8.270 nan 0.000 0.457 118 D N 0.135 120.564 120.400 0.049 0.000 2.440 118 D HA 0.188 4.828 4.640 0.000 0.000 0.252 118 D C -0.394 175.943 176.300 0.062 0.000 1.180 118 D CA -0.602 53.430 54.000 0.054 0.000 0.894 118 D CB 1.296 42.137 40.800 0.068 0.000 1.111 118 D HN 0.209 nan 8.370 nan 0.000 0.544 119 L N 2.680 123.930 121.223 0.045 0.000 2.791 119 L HA 0.176 4.516 4.340 0.000 0.000 0.239 119 L C 1.706 178.589 176.870 0.023 0.000 1.203 119 L CA -0.121 54.742 54.840 0.038 0.000 1.002 119 L CB 0.026 42.105 42.059 0.033 0.000 1.295 119 L HN 0.316 nan 8.230 nan 0.000 0.504 120 S N -0.989 114.727 115.700 0.026 0.000 2.558 120 S HA 0.012 4.482 4.470 0.000 0.000 0.217 120 S C 1.769 176.366 174.600 -0.006 0.000 0.975 120 S CA -0.049 58.159 58.200 0.014 0.000 0.912 120 S CB 0.073 63.288 63.200 0.025 0.000 0.776 120 S HN 0.391 nan 8.310 nan 0.000 0.526 121 R N 0.199 120.686 120.500 -0.022 0.000 2.312 121 R HA 0.339 4.680 4.340 0.000 0.000 0.205 121 R C 0.593 176.800 176.300 -0.155 0.000 0.904 121 R CA -0.002 56.031 56.100 -0.111 0.000 1.052 121 R CB -0.482 29.717 30.300 -0.169 0.000 1.014 121 R HN 0.479 nan 8.270 nan 0.000 0.503 122 C N 1.721 120.976 119.300 -0.075 0.000 2.633 122 C HA 0.058 4.519 4.460 0.000 0.000 0.415 122 C C 1.123 176.079 174.990 -0.057 0.000 1.393 122 C CA -0.096 58.887 59.018 -0.058 0.000 1.700 122 C CB 0.134 27.866 27.740 -0.013 0.000 2.541 122 C HN 0.496 nan 8.230 nan 0.000 0.603 123 Q N 3.982 123.746 119.800 -0.060 0.000 2.247 123 Q HA 0.247 4.587 4.340 0.000 0.000 0.211 123 Q C 0.282 176.275 176.000 -0.012 0.000 0.861 123 Q CA 0.225 56.001 55.803 -0.044 0.000 0.949 123 Q CB 0.147 28.848 28.738 -0.063 0.000 1.115 123 Q HN 0.838 nan 8.270 nan 0.000 0.507 124 I N 4.202 124.774 120.570 0.002 0.000 2.671 124 I HA -0.021 4.149 4.170 0.000 0.000 0.285 124 I C -1.892 174.233 176.117 0.013 0.000 1.148 124 I CA -1.233 60.079 61.300 0.020 0.000 1.386 124 I CB -0.074 37.945 38.000 0.032 0.000 1.406 124 I HN -0.139 nan 8.210 nan 0.000 0.540 125 P HA 0.041 nan 4.420 nan 0.000 0.270 125 P C 0.406 177.712 177.300 0.010 0.000 1.223 125 P CA -0.225 62.880 63.100 0.009 0.000 0.785 125 P CB 0.832 32.537 31.700 0.008 0.000 0.923 126 A N 1.668 124.492 122.820 0.006 0.000 1.930 126 A HA -0.138 4.182 4.320 0.000 0.000 0.217 126 A C 2.091 179.678 177.584 0.006 0.000 1.175 126 A CA 1.846 53.886 52.037 0.005 0.000 0.627 126 A CB -1.615 17.386 19.000 0.003 0.000 0.815 126 A HN 0.614 nan 8.150 nan 0.000 0.443 127 S N -0.731 114.973 115.700 0.006 0.000 2.469 127 S HA -0.137 4.333 4.470 0.000 0.000 0.238 127 S C 0.790 175.395 174.600 0.009 0.000 0.998 127 S CA 1.452 59.656 58.200 0.006 0.000 0.957 127 S CB -0.285 62.918 63.200 0.004 0.000 0.764 127 S HN 0.459 nan 8.310 nan 0.000 0.514 128 D N -0.243 120.165 120.400 0.014 0.000 2.892 128 D HA 0.386 5.026 4.640 0.000 0.000 0.291 128 D C 0.197 176.513 176.300 0.026 0.000 1.341 128 D CA -0.159 53.854 54.000 0.022 0.000 0.844 128 D CB 0.193 41.010 40.800 0.028 0.000 1.093 128 D HN 0.216 nan 8.370 nan 0.000 0.480 129 M N 0.300 119.910 119.600 0.017 0.000 2.475 129 M HA 0.257 4.737 4.480 0.000 0.000 0.283 129 M C 0.128 176.432 176.300 0.008 0.000 1.165 129 M CA -0.133 55.175 55.300 0.014 0.000 0.976 129 M CB 0.148 32.751 32.600 0.006 0.000 1.428 129 M HN -0.053 nan 8.290 nan 0.000 0.495 130 E N 1.012 121.218 120.200 0.010 0.000 2.413 130 E HA -0.051 4.299 4.350 0.000 0.000 0.263 130 E C 0.055 176.654 176.600 -0.000 0.000 1.015 130 E CA 0.260 56.662 56.400 0.003 0.000 0.916 130 E CB 0.299 30.002 29.700 0.005 0.000 0.947 130 E HN 0.400 nan 8.360 nan 0.000 0.440 131 N N 1.691 120.385 118.700 -0.010 0.000 2.693 131 N HA -0.243 4.497 4.740 0.000 0.000 0.249 131 N C -0.842 174.655 175.510 -0.021 0.000 1.119 131 N CA 0.792 53.831 53.050 -0.018 0.000 0.717 131 N CB -0.803 37.673 38.487 -0.018 0.000 1.071 131 N HN 0.422 nan 8.380 nan 0.000 0.555 132 I N 0.895 121.454 120.570 -0.018 0.000 2.468 132 I HA 0.177 4.348 4.170 0.000 0.000 0.285 132 I C -0.237 175.859 176.117 -0.035 0.000 1.039 132 I CA -0.411 60.877 61.300 -0.019 0.000 1.074 132 I CB 1.999 40.001 38.000 0.003 0.000 1.228 132 I HN -0.145 nan 8.210 nan 0.000 0.436 133 T N 5.479 119.998 114.554 -0.059 0.000 2.786 133 T HA 0.630 4.980 4.350 0.000 0.000 0.283 133 T C -0.288 174.344 174.700 -0.113 0.000 0.992 133 T CA -0.684 61.354 62.100 -0.103 0.000 0.954 133 T CB 1.643 70.424 68.868 -0.144 0.000 0.934 133 T HN 0.058 nan 8.240 nan 0.000 0.440 134 L N 2.022 123.189 121.223 -0.094 0.000 2.448 134 L HA 0.559 4.899 4.340 0.000 0.000 0.258 134 L C 0.192 177.037 176.870 -0.042 0.000 1.104 134 L CA -0.485 54.332 54.840 -0.038 0.000 0.800 134 L CB 0.356 42.416 42.059 0.001 0.000 1.241 134 L HN 0.774 nan 8.230 nan 0.000 0.472 135 H N -0.343 118.726 119.070 -0.001 0.000 3.240 135 H HA 0.188 4.745 4.556 0.000 0.000 0.329 135 H C -1.190 174.118 175.328 -0.035 0.000 1.024 135 H CA -0.782 55.256 56.048 -0.017 0.000 1.487 135 H CB 1.540 31.294 29.762 -0.015 0.000 1.909 135 H HN 0.460 nan 8.280 nan 0.000 0.465 136 Q N 2.549 122.411 119.800 0.105 0.000 2.313 136 Q HA 0.509 4.849 4.340 0.000 0.000 0.266 136 Q C -0.215 175.736 176.000 -0.081 0.000 0.989 136 Q CA 0.570 56.379 55.803 0.009 0.000 0.890 136 Q CB 0.984 29.726 28.738 0.006 0.000 1.200 136 Q HN 0.870 nan 8.270 nan 0.000 0.396 137 G N 2.719 111.464 108.800 -0.090 0.000 2.358 137 G HA2 0.255 4.215 3.960 0.000 0.000 0.301 137 G HA3 0.255 4.215 3.960 0.000 0.000 0.301 137 G C -1.847 172.976 174.900 -0.129 0.000 1.539 137 G CA -0.811 44.195 45.100 -0.157 0.000 0.893 137 G HN 0.662 nan 8.290 nan 0.000 0.636 138 D N -0.967 119.353 120.400 -0.133 0.000 2.326 138 D HA 0.611 5.252 4.640 0.000 0.000 0.251 138 D C 1.251 177.500 176.300 -0.086 0.000 1.023 138 D CA -0.259 53.697 54.000 -0.072 0.000 0.966 138 D CB 1.884 42.662 40.800 -0.037 0.000 1.156 138 D HN 0.361 nan 8.370 nan 0.000 0.494 139 C N -0.184 119.133 119.300 0.028 0.000 2.508 139 C HA -0.088 4.372 4.460 0.000 0.000 0.280 139 C C 2.843 177.907 174.990 0.123 0.000 1.262 139 C CA 1.165 60.267 59.018 0.140 0.000 1.706 139 C CB -0.941 26.916 27.740 0.195 0.000 2.078 139 C HN 0.838 nan 8.230 nan 0.000 0.480 140 S N 0.911 116.660 115.700 0.081 0.000 2.393 140 S HA -0.205 4.265 4.470 0.000 0.000 0.234 140 S C 0.100 174.723 174.600 0.039 0.000 1.064 140 S CA 1.992 60.229 58.200 0.062 0.000 1.088 140 S CB -0.821 62.404 63.200 0.040 0.000 0.939 140 S HN 0.632 nan 8.310 nan 0.000 0.448 141 D N 1.138 121.535 120.400 -0.005 0.000 2.325 141 D HA 0.344 4.984 4.640 0.000 0.000 0.251 141 D C 0.624 176.881 176.300 -0.072 0.000 1.196 141 D CA -0.089 53.886 54.000 -0.042 0.000 0.866 141 D CB 1.163 41.919 40.800 -0.074 0.000 1.101 141 D HN 0.257 nan 8.370 nan 0.000 0.476 142 L N 1.544 122.747 121.223 -0.033 0.000 2.418 142 L HA -0.064 4.276 4.340 0.000 0.000 0.218 142 L C 2.389 179.165 176.870 -0.156 0.000 1.125 142 L CA 0.666 55.478 54.840 -0.047 0.000 0.835 142 L CB -0.600 41.437 42.059 -0.037 0.000 0.953 142 L HN 0.407 nan 8.230 nan 0.000 0.454 143 T N -3.786 110.698 114.554 -0.118 0.000 2.721 143 T HA -0.273 4.078 4.350 0.000 0.000 0.268 143 T C 1.848 176.428 174.700 -0.200 0.000 1.038 143 T CA 1.957 63.988 62.100 -0.114 0.000 1.145 143 T CB -1.007 67.811 68.868 -0.083 0.000 0.858 143 T HN 0.277 nan 8.240 nan 0.000 0.459 144 T N 1.541 115.898 114.554 -0.328 0.000 2.721 144 T HA -0.095 4.255 4.350 0.000 0.000 0.268 144 T C 1.342 175.690 174.700 -0.586 0.000 1.038 144 T CA 1.595 63.375 62.100 -0.533 0.000 1.145 144 T CB -0.611 67.784 68.868 -0.787 0.000 0.858 144 T HN 0.576 nan 8.240 nan 0.000 0.459 145 F N 0.550 120.283 119.950 -0.362 0.000 2.698 145 F HA 0.221 4.748 4.527 0.001 0.000 0.295 145 F C 2.269 177.930 175.800 -0.231 0.000 1.124 145 F CA -0.066 57.652 58.000 -0.471 0.000 1.426 145 F CB -0.151 38.158 39.000 -1.152 0.000 1.120 145 F HN 0.075 nan 8.300 nan 0.000 0.583 146 E N -0.191 120.029 120.200 0.035 0.000 2.033 146 E HA -0.280 4.070 4.350 0.000 0.000 0.199 146 E C 2.043 178.794 176.600 0.251 0.000 1.011 146 E CA 1.487 58.041 56.400 0.258 0.000 0.815 146 E CB -0.405 29.392 29.700 0.162 0.000 0.755 146 E HN 0.354 nan 8.360 nan 0.000 0.451 147 H N 0.458 119.575 119.070 0.078 0.000 2.560 147 H HA -0.066 4.490 4.556 0.001 0.000 0.283 147 H C 0.385 175.823 175.328 0.184 0.000 1.028 147 H CA 0.143 56.251 56.048 0.099 0.000 1.221 147 H CB -0.130 29.653 29.762 0.035 0.000 1.363 147 H HN 0.067 nan 8.280 nan 0.000 0.594 148 L N 2.882 124.226 121.223 0.201 0.000 2.838 148 L HA -0.104 4.237 4.340 0.000 0.000 0.287 148 L C 0.621 177.549 176.870 0.097 0.000 1.124 148 L CA 0.701 55.663 54.840 0.202 0.000 1.091 148 L CB -0.620 41.661 42.059 0.370 0.000 1.448 148 L HN 0.159 nan 8.230 nan 0.000 0.455 149 R N 3.324 123.784 120.500 -0.066 0.000 4.624 149 R HA 0.024 4.365 4.340 0.000 0.000 0.214 149 R C -0.074 176.215 176.300 -0.018 0.000 2.026 149 R CA -0.079 55.956 56.100 -0.109 0.000 1.676 149 R CB -0.624 29.543 30.300 -0.222 0.000 1.291 149 R HN 0.595 nan 8.270 nan 0.000 0.739 150 E N 0.705 120.934 120.200 0.048 0.000 2.504 150 E HA -0.243 4.108 4.350 0.000 0.000 0.183 150 E C -0.382 176.195 176.600 -0.039 0.000 1.857 150 E CA 0.774 57.204 56.400 0.050 0.000 0.670 150 E CB -0.227 29.516 29.700 0.071 0.000 1.024 150 E HN 0.347 nan 8.360 nan 0.000 0.322 151 M N 0.714 120.269 119.600 -0.075 0.000 2.157 151 M HA 0.409 4.890 4.480 0.000 0.000 0.304 151 M C 1.012 177.100 176.300 -0.354 0.000 1.171 151 M CA -0.029 55.181 55.300 -0.151 0.000 1.157 151 M CB 0.183 32.719 32.600 -0.106 0.000 1.403 151 M HN 0.427 nan 8.290 nan 0.000 0.473 152 A N 0.522 123.166 122.820 -0.294 0.000 2.304 152 A HA 0.495 4.815 4.320 0.000 0.000 0.271 152 A C -0.728 176.604 177.584 -0.420 0.000 1.091 152 A CA -0.326 51.513 52.037 -0.330 0.000 0.812 152 A CB 0.085 19.004 19.000 -0.137 0.000 1.056 152 A HN 0.871 nan 8.150 nan 0.000 0.489 153 H N 0.384 119.460 119.070 0.010 0.000 2.621 153 H HA 0.555 5.111 4.556 0.000 0.000 0.360 153 H C -2.171 173.163 175.328 0.010 0.000 1.163 153 H CA -1.504 54.554 56.048 0.017 0.000 1.194 153 H CB 1.127 30.902 29.762 0.022 0.000 1.649 153 H HN 0.560 nan 8.280 nan 0.000 0.532 154 P HA 0.223 nan 4.420 nan 0.000 0.277 154 P C -1.083 176.321 177.300 0.173 0.000 1.271 154 P CA -0.579 62.633 63.100 0.186 0.000 0.795 154 P CB 1.391 33.170 31.700 0.130 0.000 1.101 155 L N -0.196 121.155 121.223 0.212 0.000 2.588 155 L HA 0.489 4.829 4.340 0.000 0.000 0.263 155 L C -1.382 175.610 176.870 0.202 0.000 0.935 155 L CA -0.596 54.357 54.840 0.189 0.000 0.891 155 L CB 1.338 43.587 42.059 0.317 0.000 1.318 155 L HN 0.184 nan 8.230 nan 0.000 0.409 156 I N 4.708 125.335 120.570 0.096 0.000 2.328 156 I HA 0.293 4.464 4.170 0.000 0.000 0.287 156 I C -0.781 175.360 176.117 0.039 0.000 1.012 156 I CA -0.260 61.102 61.300 0.104 0.000 1.195 156 I CB 1.354 39.321 38.000 -0.055 0.000 1.350 156 I HN 0.446 nan 8.210 nan 0.000 0.464 157 F N 7.354 127.314 119.950 0.018 0.000 2.404 157 F HA 0.558 5.086 4.527 0.000 0.000 0.345 157 F C -0.136 175.491 175.800 -0.288 0.000 1.110 157 F CA -0.324 57.606 58.000 -0.117 0.000 1.130 157 F CB 0.802 39.762 39.000 -0.066 0.000 1.129 157 F HN 0.252 nan 8.300 nan 0.000 0.500 158 I N 4.848 125.398 120.570 -0.034 0.000 2.468 158 I HA 0.129 4.300 4.170 0.000 0.000 0.284 158 I C -1.255 174.883 176.117 0.036 0.000 1.038 158 I CA -0.713 60.573 61.300 -0.024 0.000 1.083 158 I CB 1.727 39.709 38.000 -0.030 0.000 1.223 158 I HN 0.449 nan 8.210 nan 0.000 0.443 159 D N 4.547 124.918 120.400 -0.049 0.000 2.365 159 D HA 0.178 4.819 4.640 0.000 0.000 0.237 159 D C 0.342 176.692 176.300 0.084 0.000 1.190 159 D CA 0.174 54.191 54.000 0.029 0.000 0.867 159 D CB 0.646 41.395 40.800 -0.084 0.000 1.050 159 D HN 0.394 nan 8.370 nan 0.000 0.491 160 N N 2.142 120.984 118.700 0.237 0.000 2.205 160 N HA 0.226 4.967 4.740 0.000 0.000 0.201 160 N C 0.924 176.688 175.510 0.423 0.000 1.128 160 N CA 0.164 53.441 53.050 0.378 0.000 0.867 160 N CB 0.760 39.375 38.487 0.213 0.000 0.996 160 N HN 0.423 nan 8.380 nan 0.000 0.503 161 A N -0.294 122.811 122.820 0.475 0.000 1.942 161 A HA 0.114 4.434 4.320 0.000 0.000 0.209 161 A C 0.084 177.944 177.584 0.459 0.000 1.214 161 A CA 0.760 53.000 52.037 0.338 0.000 0.686 161 A CB -0.210 18.951 19.000 0.270 0.000 0.871 161 A HN 0.373 nan 8.150 nan 0.000 0.460 162 H N -2.190 116.990 119.070 0.183 0.000 3.109 162 H HA -0.139 4.417 4.556 0.000 0.000 0.245 162 H C 0.234 175.751 175.328 0.316 0.000 1.187 162 H CA 0.065 56.270 56.048 0.262 0.000 1.136 162 H CB -2.353 27.533 29.762 0.207 0.000 1.243 162 H HN 0.800 nan 8.280 nan 0.000 0.328 163 A N 0.582 123.607 122.820 0.342 0.000 2.317 163 A HA 0.551 4.871 4.320 0.000 0.000 0.327 163 A C 1.106 178.815 177.584 0.209 0.000 1.178 163 A CA 0.053 52.240 52.037 0.250 0.000 0.817 163 A CB 0.649 19.765 19.000 0.193 0.000 1.189 163 A HN 0.584 nan 8.150 nan 0.000 0.489 164 N N 1.527 120.321 118.700 0.157 0.000 2.707 164 N HA -0.198 4.542 4.740 0.000 0.000 0.253 164 N C 0.566 176.150 175.510 0.124 0.000 0.998 164 N CA 0.806 53.931 53.050 0.125 0.000 0.751 164 N CB -0.284 38.279 38.487 0.127 0.000 0.920 164 N HN 0.686 nan 8.380 nan 0.000 0.539 165 T N -0.640 113.971 114.554 0.094 0.000 2.896 165 T HA 0.005 4.355 4.350 0.000 0.000 0.263 165 T C 1.263 175.944 174.700 -0.031 0.000 1.050 165 T CA 1.072 63.211 62.100 0.066 0.000 1.140 165 T CB -0.144 68.803 68.868 0.133 0.000 0.877 165 T HN 0.405 nan 8.240 nan 0.000 0.457 166 F N 1.554 121.535 119.950 0.052 0.000 2.234 166 F HA -0.000 4.527 4.527 0.000 0.000 0.299 166 F C 2.426 178.232 175.800 0.009 0.000 1.087 166 F CA 0.384 58.388 58.000 0.006 0.000 1.340 166 F CB -0.081 38.908 39.000 -0.019 0.000 1.031 166 F HN 0.084 nan 8.300 nan 0.000 0.500 167 N N 0.305 119.113 118.700 0.179 0.000 2.515 167 N HA 0.008 4.748 4.740 0.000 0.000 0.185 167 N C 1.602 177.171 175.510 0.098 0.000 1.109 167 N CA 0.645 53.772 53.050 0.127 0.000 0.903 167 N CB 0.087 38.635 38.487 0.101 0.000 0.969 167 N HN 0.336 nan 8.380 nan 0.000 0.450 168 I N -0.155 120.432 120.570 0.029 0.000 2.512 168 I HA -0.059 4.112 4.170 0.000 0.000 0.247 168 I C 2.245 178.246 176.117 -0.194 0.000 1.094 168 I CA 0.269 61.510 61.300 -0.098 0.000 1.427 168 I CB -0.082 37.821 38.000 -0.162 0.000 1.149 168 I HN -0.006 nan 8.210 nan 0.000 0.438 169 M N 0.803 120.160 119.600 -0.404 0.000 2.103 169 M HA -0.355 4.125 4.480 0.000 0.000 0.255 169 M C 2.383 178.496 176.300 -0.312 0.000 1.074 169 M CA 2.069 56.876 55.300 -0.823 0.000 1.090 169 M CB -0.432 31.656 32.600 -0.853 0.000 1.325 169 M HN 0.146 nan 8.290 nan 0.000 0.403 170 K N -0.667 119.751 120.400 0.031 0.000 2.009 170 K HA -0.253 4.067 4.320 0.000 0.000 0.210 170 K C 1.777 178.452 176.600 0.125 0.000 1.049 170 K CA 2.045 58.433 56.287 0.168 0.000 0.929 170 K CB -0.413 32.194 32.500 0.177 0.000 0.714 170 K HN 0.433 nan 8.250 nan 0.000 0.440 171 W N 1.113 122.405 121.300 -0.013 0.000 2.332 171 W HA -0.258 4.402 4.660 0.000 0.000 0.321 171 W C 2.084 178.638 176.519 0.058 0.000 1.219 171 W CA 2.792 60.191 57.345 0.090 0.000 1.277 171 W CB -0.774 28.704 29.460 0.031 0.000 1.161 171 W HN 0.239 nan 8.180 nan 0.000 0.476 172 A N 0.098 122.976 122.820 0.096 0.000 1.903 172 A HA -0.295 4.025 4.320 0.000 0.000 0.219 172 A C 2.058 179.499 177.584 -0.239 0.000 1.191 172 A CA 3.013 54.978 52.037 -0.119 0.000 0.638 172 A CB -1.450 17.453 19.000 -0.161 0.000 0.823 172 A HN 0.283 nan 8.150 nan 0.000 0.451 173 V N 0.493 120.275 119.914 -0.219 0.000 2.233 173 V HA -0.256 3.864 4.120 0.000 0.000 0.247 173 V C 2.015 177.964 176.094 -0.241 0.000 1.050 173 V CA 2.468 64.659 62.300 -0.183 0.000 1.010 173 V CB -0.841 30.926 31.823 -0.092 0.000 0.637 173 V HN 0.542 nan 8.190 nan 0.000 0.444 174 D N -1.823 118.397 120.400 -0.300 0.000 2.371 174 D HA -0.063 4.577 4.640 0.000 0.000 0.221 174 D C 1.647 177.435 176.300 -0.853 0.000 0.986 174 D CA 0.925 54.623 54.000 -0.503 0.000 0.899 174 D CB -0.035 40.468 40.800 -0.495 0.000 0.902 174 D HN 0.581 nan 8.370 nan 0.000 0.530 175 H N -2.072 116.715 119.070 -0.472 0.000 3.734 175 H HA 0.187 4.744 4.556 0.000 0.000 0.253 175 H C 1.112 176.143 175.328 -0.495 0.000 1.072 175 H CA 0.005 55.695 56.048 -0.597 0.000 1.147 175 H CB 0.958 30.048 29.762 -1.121 0.000 1.495 175 H HN 0.019 nan 8.280 nan 0.000 0.588 176 L N 0.269 121.292 121.223 -0.334 0.000 2.854 176 L HA 0.349 4.689 4.340 0.000 0.000 0.249 176 L C -0.116 176.742 176.870 -0.020 0.000 1.091 176 L CA 0.554 55.330 54.840 -0.107 0.000 0.935 176 L CB 0.521 42.565 42.059 -0.025 0.000 1.367 176 L HN -0.106 nan 8.230 nan 0.000 0.524 177 L N 0.677 121.847 121.223 -0.089 0.000 2.379 177 L HA 0.432 4.772 4.340 0.000 0.000 0.269 177 L C -0.186 176.568 176.870 -0.193 0.000 1.084 177 L CA -0.301 54.489 54.840 -0.083 0.000 0.802 177 L CB 1.036 43.072 42.059 -0.038 0.000 1.175 177 L HN 0.069 nan 8.230 nan 0.000 0.448 178 E N 0.602 120.671 120.200 -0.218 0.000 2.369 178 E HA 0.199 4.550 4.350 0.000 0.000 0.270 178 E C -1.083 175.441 176.600 -0.128 0.000 0.909 178 E CA -0.987 55.281 56.400 -0.220 0.000 0.775 178 E CB 1.772 31.263 29.700 -0.349 0.000 1.270 178 E HN 0.413 nan 8.360 nan 0.000 0.445 179 E N 0.707 120.845 120.200 -0.103 0.000 3.484 179 E HA -0.186 4.165 4.350 0.000 0.000 0.226 179 E C 0.538 177.102 176.600 -0.060 0.000 0.976 179 E CA 1.435 57.791 56.400 -0.074 0.000 0.922 179 E CB -0.405 29.261 29.700 -0.058 0.000 0.897 179 E HN 0.895 nan 8.360 nan 0.000 0.572 180 G N 3.741 112.494 108.800 -0.078 0.000 2.211 180 G HA2 -0.186 3.774 3.960 0.000 0.000 0.201 180 G HA3 -0.186 3.774 3.960 0.000 0.000 0.201 180 G C -0.014 174.824 174.900 -0.103 0.000 0.997 180 G CA -0.170 44.881 45.100 -0.082 0.000 0.652 180 G HN 0.484 nan 8.290 nan 0.000 0.500 181 D N 0.054 120.419 120.400 -0.058 0.000 2.341 181 D HA 0.546 5.186 4.640 0.000 0.000 0.245 181 D C -0.082 176.227 176.300 0.016 0.000 1.106 181 D CA 0.270 54.307 54.000 0.061 0.000 0.905 181 D CB 0.434 41.282 40.800 0.080 0.000 1.202 181 D HN 0.193 nan 8.370 nan 0.000 0.426 182 Y N 0.791 121.171 120.300 0.134 0.000 2.342 182 Y HA 0.399 4.950 4.550 0.000 0.000 0.334 182 Y C -0.326 175.715 175.900 0.235 0.000 1.067 182 Y CA -0.751 57.441 58.100 0.153 0.000 1.128 182 Y CB 1.018 39.544 38.460 0.110 0.000 1.200 182 Y HN 0.210 nan 8.280 nan 0.000 0.464 183 F N 4.857 124.919 119.950 0.187 0.000 2.477 183 F HA 0.676 5.204 4.527 0.000 0.000 0.335 183 F C -1.188 174.689 175.800 0.129 0.000 1.130 183 F CA -0.907 57.176 58.000 0.138 0.000 0.948 183 F CB 0.608 39.586 39.000 -0.036 0.000 1.154 183 F HN 0.295 nan 8.300 nan 0.000 0.439 184 I N 7.377 127.879 120.570 -0.115 0.000 2.499 184 I HA 0.399 4.569 4.170 0.000 0.000 0.288 184 I C -1.003 175.065 176.117 -0.082 0.000 1.048 184 I CA -0.671 60.643 61.300 0.024 0.000 1.062 184 I CB 2.273 40.340 38.000 0.113 0.000 1.238 184 I HN 0.426 nan 8.210 nan 0.000 0.426 185 I N 5.923 126.475 120.570 -0.029 0.000 2.428 185 I HA 0.231 4.401 4.170 0.000 0.000 0.279 185 I C -0.128 175.903 176.117 -0.144 0.000 1.040 185 I CA -0.450 60.766 61.300 -0.140 0.000 1.171 185 I CB 0.872 38.790 38.000 -0.135 0.000 1.312 185 I HN 0.482 nan 8.210 nan 0.000 0.470 186 E N 6.835 126.981 120.200 -0.089 0.000 2.257 186 E HA 0.091 4.441 4.350 0.000 0.000 0.278 186 E C -0.348 176.283 176.600 0.052 0.000 1.049 186 E CA 0.009 56.418 56.400 0.014 0.000 0.876 186 E CB 0.800 30.572 29.700 0.119 0.000 1.035 186 E HN 0.612 nan 8.360 nan 0.000 0.419 187 D N 1.198 121.598 120.400 -0.001 0.000 2.894 187 D HA -0.234 4.406 4.640 0.000 0.000 0.222 187 D C 1.280 177.531 176.300 -0.081 0.000 1.172 187 D CA 1.362 55.382 54.000 0.033 0.000 1.979 187 D CB -0.842 40.082 40.800 0.207 0.000 1.320 187 D HN 0.394 nan 8.370 nan 0.000 0.570 188 M N 1.497 121.000 119.600 -0.161 0.000 2.175 188 M HA 0.083 4.564 4.480 0.000 0.000 0.264 188 M C 2.295 178.187 176.300 -0.679 0.000 1.063 188 M CA 1.177 56.205 55.300 -0.453 0.000 1.119 188 M CB -0.393 31.562 32.600 -1.073 0.000 1.377 188 M HN 0.264 nan 8.290 nan 0.000 0.415 189 I N 0.284 120.522 120.570 -0.554 0.000 2.143 189 I HA -0.324 3.847 4.170 0.000 0.000 0.245 189 I C -0.578 175.309 176.117 -0.384 0.000 1.068 189 I CA 1.954 63.020 61.300 -0.389 0.000 1.326 189 I CB -2.437 35.504 38.000 -0.098 0.000 1.028 189 I HN 0.212 nan 8.210 nan 0.000 0.412 190 P HA -0.172 nan 4.420 nan 0.000 0.215 190 P C 1.653 178.775 177.300 -0.296 0.000 1.157 190 P CA 1.645 64.564 63.100 -0.302 0.000 0.868 190 P CB -0.161 31.280 31.700 -0.431 0.000 0.788 191 Y N -2.335 117.840 120.300 -0.209 0.000 2.224 191 Y HA -0.206 4.344 4.550 0.001 0.000 0.289 191 Y C 2.353 178.227 175.900 -0.043 0.000 1.146 191 Y CA 0.422 58.399 58.100 -0.205 0.000 1.182 191 Y CB -0.906 37.536 38.460 -0.031 0.000 0.983 191 Y HN -0.003 nan 8.280 nan 0.000 0.524 192 W N -1.249 120.067 121.300 0.027 0.000 2.388 192 W HA -0.211 4.450 4.660 0.001 0.000 0.294 192 W C 2.349 178.792 176.519 -0.127 0.000 1.212 192 W CA 0.597 57.930 57.345 -0.021 0.000 1.271 192 W CB -1.471 27.906 29.460 -0.137 0.000 1.126 192 W HN 0.174 nan 8.180 nan 0.000 0.535 193 Y N 1.173 121.333 120.300 -0.232 0.000 2.293 193 Y HA -0.132 4.419 4.550 0.001 0.000 0.291 193 Y C 2.656 178.530 175.900 -0.042 0.000 1.137 193 Y CA 1.918 59.951 58.100 -0.113 0.000 1.202 193 Y CB -0.557 37.828 38.460 -0.125 0.000 0.990 193 Y HN -0.115 nan 8.280 nan 0.000 0.537 194 R N -1.562 118.777 120.500 -0.268 0.000 2.153 194 R HA -0.084 4.257 4.340 0.000 0.000 0.218 194 R C 1.548 177.648 176.300 -0.333 0.000 1.072 194 R CA 1.373 57.221 56.100 -0.418 0.000 0.990 194 R CB -0.238 29.761 30.300 -0.502 0.000 0.889 194 R HN 0.463 nan 8.270 nan 0.000 0.452 195 Y N -1.613 118.725 120.300 0.063 0.000 2.343 195 Y HA 0.290 4.841 4.550 0.001 0.000 0.294 195 Y C 0.997 176.934 175.900 0.062 0.000 1.122 195 Y CA -0.014 58.135 58.100 0.082 0.000 1.173 195 Y CB 0.595 39.148 38.460 0.155 0.000 1.077 195 Y HN 0.036 nan 8.280 nan 0.000 0.542 196 A N 0.527 123.485 122.820 0.230 0.000 3.248 196 A HA 0.339 4.660 4.320 0.000 0.000 0.315 196 A C -2.076 175.604 177.584 0.159 0.000 0.974 196 A CA -1.305 50.832 52.037 0.166 0.000 0.939 196 A CB -0.243 18.863 19.000 0.176 0.000 1.061 196 A HN -0.001 nan 8.150 nan 0.000 0.481 197 P HA -0.270 nan 4.420 nan 0.000 0.217 197 P C 1.425 178.832 177.300 0.178 0.000 1.162 197 P CA 1.558 64.674 63.100 0.027 0.000 0.901 197 P CB 0.310 31.927 31.700 -0.138 0.000 0.793 198 Q N -1.068 118.779 119.800 0.078 0.000 2.020 198 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 198 Q C 2.415 178.396 176.000 -0.033 0.000 0.974 198 Q CA 0.996 56.820 55.803 0.035 0.000 0.829 198 Q CB -0.578 28.155 28.738 -0.008 0.000 0.894 198 Q HN 0.179 nan 8.270 nan 0.000 0.433 199 L N -0.275 120.888 121.223 -0.100 0.000 2.291 199 L HA -0.120 4.220 4.340 0.000 0.000 0.214 199 L C 2.056 178.667 176.870 -0.432 0.000 1.120 199 L CA 0.610 55.210 54.840 -0.400 0.000 0.799 199 L CB -0.186 41.602 42.059 -0.452 0.000 0.925 199 L HN 0.301 nan 8.230 nan 0.000 0.446 200 F N 0.124 120.011 119.950 -0.106 0.000 2.187 200 F HA -0.136 4.392 4.527 0.000 0.000 0.295 200 F C 2.559 178.443 175.800 0.141 0.000 1.091 200 F CA 1.365 59.443 58.000 0.130 0.000 1.308 200 F CB -0.156 39.060 39.000 0.360 0.000 1.030 200 F HN -0.102 nan 8.300 nan 0.000 0.487 201 S N 0.055 115.756 115.700 0.001 0.000 2.368 201 S HA -0.205 4.265 4.470 0.000 0.000 0.225 201 S C 1.997 176.499 174.600 -0.163 0.000 1.030 201 S CA 1.346 59.486 58.200 -0.101 0.000 0.999 201 S CB -0.471 62.767 63.200 0.063 0.000 0.844 201 S HN 0.474 nan 8.310 nan 0.000 0.459 202 E N 0.016 120.122 120.200 -0.158 0.000 2.150 202 E HA -0.098 4.252 4.350 0.000 0.000 0.193 202 E C 1.502 178.034 176.600 -0.114 0.000 0.985 202 E CA 0.843 57.154 56.400 -0.148 0.000 0.814 202 E CB -0.064 29.529 29.700 -0.179 0.000 0.752 202 E HN 0.706 nan 8.360 nan 0.000 0.466 203 Y N -0.329 119.779 120.300 -0.320 0.000 2.206 203 Y HA -0.110 4.441 4.550 0.000 0.000 0.292 203 Y C 2.506 178.159 175.900 -0.412 0.000 1.123 203 Y CA -0.078 57.714 58.100 -0.513 0.000 1.142 203 Y CB 0.173 38.117 38.460 -0.861 0.000 1.006 203 Y HN 0.073 nan 8.280 nan 0.000 0.518 204 L N -0.087 120.997 121.223 -0.231 0.000 2.201 204 L HA -0.105 4.235 4.340 0.000 0.000 0.212 204 L C 2.299 179.184 176.870 0.026 0.000 1.105 204 L CA 1.605 56.410 54.840 -0.058 0.000 0.775 204 L CB -1.224 40.585 42.059 -0.417 0.000 0.913 204 L HN 0.287 nan 8.230 nan 0.000 0.440 205 G N -0.663 108.085 108.800 -0.085 0.000 2.422 205 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 205 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 205 G C 1.716 176.553 174.900 -0.106 0.000 1.146 205 G CA 0.794 45.850 45.100 -0.074 0.000 0.769 205 G HN 0.519 nan 8.290 nan 0.000 0.547 206 A N 0.568 123.255 122.820 -0.222 0.000 1.948 206 A HA 0.039 4.360 4.320 0.000 0.000 0.220 206 A C 1.780 179.088 177.584 -0.462 0.000 1.177 206 A CA 1.186 52.966 52.037 -0.428 0.000 0.636 206 A CB -0.522 18.047 19.000 -0.718 0.000 0.815 206 A HN 0.373 nan 8.150 nan 0.000 0.449 207 F N 0.427 120.320 119.950 -0.094 0.000 2.664 207 F HA 0.126 4.653 4.527 0.000 0.000 0.301 207 F C 2.075 177.834 175.800 -0.067 0.000 1.126 207 F CA 0.223 58.174 58.000 -0.081 0.000 1.373 207 F CB -0.145 38.815 39.000 -0.067 0.000 1.042 207 F HN 0.293 nan 8.300 nan 0.000 0.535 208 R N 0.119 120.643 120.500 0.041 0.000 2.080 208 R HA -0.166 4.174 4.340 0.000 0.000 0.236 208 R C 0.959 177.263 176.300 0.007 0.000 1.137 208 R CA 2.058 58.169 56.100 0.019 0.000 0.943 208 R CB -0.946 29.345 30.300 -0.015 0.000 0.846 208 R HN 0.135 nan 8.270 nan 0.000 0.431 209 D N 1.069 121.459 120.400 -0.016 0.000 2.178 209 D HA -0.107 4.534 4.640 0.000 0.000 0.201 209 D C 1.961 178.251 176.300 -0.018 0.000 0.980 209 D CA 1.742 55.727 54.000 -0.025 0.000 0.842 209 D CB 0.042 40.816 40.800 -0.043 0.000 0.948 209 D HN 0.395 nan 8.370 nan 0.000 0.472 210 V N -2.740 117.176 119.914 0.002 0.000 3.644 210 V HA 0.310 4.430 4.120 0.000 0.000 0.267 210 V C 0.611 176.703 176.094 -0.003 0.000 1.277 210 V CA -0.028 62.269 62.300 -0.004 0.000 1.096 210 V CB 0.062 31.891 31.823 0.010 0.000 0.828 210 V HN -0.052 nan 8.190 nan 0.000 0.446 211 L N 0.676 121.910 121.223 0.018 0.000 2.469 211 L HA 0.777 5.117 4.340 0.000 0.000 0.256 211 L C -0.628 176.247 176.870 0.009 0.000 1.006 211 L CA -0.009 54.834 54.840 0.004 0.000 0.832 211 L CB 2.475 44.538 42.059 0.007 0.000 1.421 211 L HN 0.290 nan 8.230 nan 0.000 0.410 212 S N 1.190 116.887 115.700 -0.004 0.000 2.588 212 S HA 0.653 5.123 4.470 0.000 0.000 0.275 212 S C -1.009 173.603 174.600 0.020 0.000 1.130 212 S CA -0.788 57.415 58.200 0.004 0.000 0.855 212 S CB 2.067 65.260 63.200 -0.013 0.000 1.116 212 S HN 0.627 nan 8.310 nan 0.000 0.472 213 M N 2.523 122.144 119.600 0.035 0.000 2.180 213 M HA 0.338 4.818 4.480 0.000 0.000 0.358 213 M C -0.883 175.453 176.300 0.060 0.000 1.233 213 M CA -0.244 55.091 55.300 0.059 0.000 1.114 213 M CB 0.699 33.334 32.600 0.058 0.000 1.594 213 M HN 0.798 nan 8.290 nan 0.000 0.467 214 D N 5.381 125.846 120.400 0.108 0.000 2.453 214 D HA 0.097 4.737 4.640 0.000 0.000 0.223 214 D C 0.880 177.237 176.300 0.095 0.000 1.183 214 D CA -0.127 53.954 54.000 0.135 0.000 0.933 214 D CB 0.606 41.600 40.800 0.324 0.000 1.038 214 D HN 0.627 nan 8.370 nan 0.000 0.513 215 M N 2.774 122.392 119.600 0.031 0.000 2.435 215 M HA -0.144 4.336 4.480 0.000 0.000 0.262 215 M C 1.832 178.101 176.300 -0.052 0.000 1.065 215 M CA 0.639 55.938 55.300 -0.002 0.000 1.076 215 M CB -0.523 32.069 32.600 -0.012 0.000 1.403 215 M HN 0.511 nan 8.290 nan 0.000 0.454 216 L N -1.447 119.698 121.223 -0.131 0.000 2.027 216 L HA -0.231 4.110 4.340 0.000 0.000 0.206 216 L C 1.920 178.580 176.870 -0.349 0.000 1.074 216 L CA 1.638 56.283 54.840 -0.324 0.000 0.745 216 L CB -0.295 41.402 42.059 -0.603 0.000 0.898 216 L HN 0.235 nan 8.230 nan 0.000 0.433 217 Y N -1.845 118.480 120.300 0.042 0.000 2.497 217 Y HA 0.139 4.690 4.550 0.001 0.000 0.265 217 Y C 2.330 178.222 175.900 -0.013 0.000 1.111 217 Y CA 0.328 58.431 58.100 0.005 0.000 1.288 217 Y CB -0.123 38.335 38.460 -0.004 0.000 1.082 217 Y HN 0.132 nan 8.280 nan 0.000 0.536 218 A N 0.317 123.208 122.820 0.118 0.000 2.014 218 A HA -0.108 4.212 4.320 0.000 0.000 0.218 218 A C 1.497 179.099 177.584 0.030 0.000 1.163 218 A CA 1.347 53.431 52.037 0.078 0.000 0.652 218 A CB -0.276 18.767 19.000 0.071 0.000 0.808 218 A HN 0.310 nan 8.150 nan 0.000 0.449 219 N N -0.721 117.989 118.700 0.016 0.000 2.238 219 N HA 0.319 5.059 4.740 0.000 0.000 0.222 219 N C 0.924 176.431 175.510 -0.005 0.000 1.133 219 N CA 0.761 53.809 53.050 -0.002 0.000 0.854 219 N CB 0.713 39.195 38.487 -0.008 0.000 1.041 219 N HN 0.428 nan 8.380 nan 0.000 0.510 220 A N -0.084 122.740 122.820 0.007 0.000 2.169 220 A HA 0.194 4.515 4.320 0.000 0.000 0.210 220 A C 0.880 178.456 177.584 -0.013 0.000 1.168 220 A CA 0.286 52.328 52.037 0.008 0.000 0.813 220 A CB 0.250 19.282 19.000 0.053 0.000 0.861 220 A HN 0.212 nan 8.150 nan 0.000 0.481 221 S N -1.992 113.690 115.700 -0.030 0.000 2.556 221 S HA 0.422 4.892 4.470 0.000 0.000 0.271 221 S C 0.681 175.254 174.600 -0.045 0.000 1.135 221 S CA 0.387 58.560 58.200 -0.046 0.000 0.858 221 S CB 1.139 64.295 63.200 -0.072 0.000 1.114 221 S HN 0.656 nan 8.310 nan 0.000 0.468 222 S N 1.100 116.776 115.700 -0.039 0.000 2.383 222 S HA -0.222 4.248 4.470 0.000 0.000 0.229 222 S C 1.552 176.125 174.600 -0.044 0.000 1.030 222 S CA 1.948 60.125 58.200 -0.037 0.000 1.002 222 S CB -0.632 62.557 63.200 -0.018 0.000 0.829 222 S HN 0.771 nan 8.310 nan 0.000 0.467 223 Q N -0.313 119.465 119.800 -0.037 0.000 2.163 223 Q HA 0.256 4.597 4.340 0.000 0.000 0.198 223 Q C 2.114 178.095 176.000 -0.032 0.000 0.954 223 Q CA 0.987 56.777 55.803 -0.022 0.000 0.851 223 Q CB -0.057 28.675 28.738 -0.010 0.000 0.928 223 Q HN 0.520 nan 8.270 nan 0.000 0.459 224 L N 0.863 122.053 121.223 -0.055 0.000 2.492 224 L HA -0.009 4.332 4.340 0.000 0.000 0.223 224 L C 0.324 177.166 176.870 -0.046 0.000 1.132 224 L CA -0.314 54.488 54.840 -0.064 0.000 0.850 224 L CB -0.012 41.969 42.059 -0.129 0.000 0.966 224 L HN 0.215 nan 8.230 nan 0.000 0.454 225 D N 1.686 122.054 120.400 -0.053 0.000 2.982 225 D HA -0.206 4.435 4.640 0.000 0.000 0.222 225 D C 0.883 177.157 176.300 -0.043 0.000 1.124 225 D CA 0.731 54.701 54.000 -0.050 0.000 0.810 225 D CB 0.252 41.007 40.800 -0.075 0.000 1.152 225 D HN 0.069 nan 8.370 nan 0.000 0.538 226 R N 1.699 122.193 120.500 -0.010 0.000 3.863 226 R HA -0.204 4.137 4.340 0.000 0.000 0.313 226 R C 0.899 177.228 176.300 0.048 0.000 1.202 226 R CA 1.144 57.253 56.100 0.015 0.000 0.852 226 R CB -1.495 28.801 30.300 -0.007 0.000 1.292 226 R HN 0.566 nan 8.270 nan 0.000 0.519 227 G N -0.965 107.861 108.800 0.044 0.000 3.829 227 G HA2 0.291 4.251 3.960 0.000 0.000 0.279 227 G HA3 0.291 4.251 3.960 0.000 0.000 0.279 227 G C -0.213 174.744 174.900 0.095 0.000 1.008 227 G CA -0.054 45.087 45.100 0.068 0.000 0.840 227 G HN 0.079 nan 8.290 nan 0.000 0.474 228 V N 2.850 122.830 119.914 0.110 0.000 2.372 228 V HA 0.445 4.566 4.120 0.000 0.000 0.261 228 V C 0.097 176.313 176.094 0.204 0.000 1.055 228 V CA -0.084 62.323 62.300 0.178 0.000 0.930 228 V CB 0.303 32.243 31.823 0.196 0.000 1.031 228 V HN 0.183 nan 8.190 nan 0.000 0.479 229 L N 5.615 126.964 121.223 0.211 0.000 2.286 229 L HA 0.900 5.240 4.340 0.000 0.000 0.265 229 L C -0.036 176.873 176.870 0.066 0.000 1.012 229 L CA -1.000 53.921 54.840 0.135 0.000 0.818 229 L CB 1.933 44.069 42.059 0.128 0.000 1.337 229 L HN 0.722 nan 8.230 nan 0.000 0.438 230 R N -0.283 120.179 120.500 -0.063 0.000 2.709 230 R HA 0.415 4.755 4.340 0.000 0.000 0.270 230 R C -1.454 174.756 176.300 -0.150 0.000 1.038 230 R CA -1.033 54.930 56.100 -0.229 0.000 0.872 230 R CB 1.215 31.099 30.300 -0.693 0.000 1.259 230 R HN 0.387 nan 8.270 nan 0.000 0.473 231 R N 1.686 122.100 120.500 -0.143 0.000 2.421 231 R HA 0.188 4.529 4.340 0.000 0.000 0.305 231 R C -0.609 175.635 176.300 -0.094 0.000 1.039 231 R CA -0.185 55.856 56.100 -0.098 0.000 1.003 231 R CB 1.048 31.294 30.300 -0.089 0.000 0.959 231 R HN 0.427 nan 8.270 nan 0.000 0.427 232 V N 2.886 122.759 119.914 -0.068 0.000 2.532 232 V HA 0.581 4.701 4.120 0.000 0.000 0.295 232 V C 0.094 176.157 176.094 -0.050 0.000 1.041 232 V CA 0.490 62.757 62.300 -0.054 0.000 0.926 232 V CB 1.351 33.150 31.823 -0.040 0.000 0.992 232 V HN 1.090 nan 8.190 nan 0.000 0.457 233 A N 0.000 122.792 122.820 -0.046 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 233 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486