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 2br4_1_E DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFLD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDDA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VAA 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 0.000 175.460 175.510 -0.084 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.596 38.487 0.181 0.000 1.341 3 D N -0.824 119.607 120.400 0.051 0.000 2.149 3 D HA -0.054 4.586 4.640 0.000 0.000 0.201 3 D C 1.778 178.105 176.300 0.044 0.000 0.972 3 D CA 1.570 55.591 54.000 0.036 0.000 0.835 3 D CB -0.194 40.661 40.800 0.092 0.000 0.966 3 D HN 0.555 nan 8.370 nan 0.000 0.476 4 Y N -0.086 120.294 120.300 0.133 0.000 2.224 4 Y HA -0.057 4.494 4.550 0.000 0.000 0.289 4 Y C 2.260 178.262 175.900 0.169 0.000 1.146 4 Y CA 1.334 59.591 58.100 0.261 0.000 1.182 4 Y CB -0.838 37.769 38.460 0.244 0.000 0.983 4 Y HN -0.204 nan 8.280 nan 0.000 0.524 5 S N 0.537 115.634 115.700 -1.005 0.000 2.382 5 S HA -0.148 4.322 4.470 0.000 0.000 0.228 5 S C 1.898 176.329 174.600 -0.282 0.000 1.027 5 S CA 1.584 59.370 58.200 -0.691 0.000 0.991 5 S CB -0.258 62.544 63.200 -0.664 0.000 0.823 5 S HN 0.514 nan 8.310 nan 0.000 0.469 6 R N 0.547 120.908 120.500 -0.232 0.000 2.193 6 R HA 0.172 4.512 4.340 0.000 0.000 0.213 6 R C 0.918 177.114 176.300 -0.174 0.000 1.055 6 R CA 0.478 56.483 56.100 -0.158 0.000 0.995 6 R CB 0.110 30.337 30.300 -0.122 0.000 0.893 6 R HN 0.427 nan 8.270 nan 0.000 0.459 7 Q N 0.385 120.041 119.800 -0.241 0.000 2.227 7 Q HA 0.176 4.516 4.340 0.000 0.000 0.245 7 Q C -0.714 174.958 176.000 -0.547 0.000 0.926 7 Q CA -0.365 55.171 55.803 -0.446 0.000 0.895 7 Q CB 1.383 29.712 28.738 -0.682 0.000 1.230 7 Q HN 0.105 nan 8.270 nan 0.000 0.450 8 N N 1.834 120.224 118.700 -0.515 0.000 2.407 8 N HA 0.296 5.036 4.740 0.000 0.000 0.277 8 N C -1.581 173.699 175.510 -0.385 0.000 0.995 8 N CA -0.289 52.550 53.050 -0.352 0.000 0.903 8 N CB 0.742 39.148 38.487 -0.133 0.000 1.218 8 N HN 0.293 nan 8.380 nan 0.000 0.487 9 F N 3.023 123.001 119.950 0.046 0.000 2.408 9 F HA 0.403 4.930 4.527 0.000 0.000 0.344 9 F C 0.810 176.641 175.800 0.052 0.000 1.112 9 F CA -0.772 57.261 58.000 0.055 0.000 1.096 9 F CB 1.111 40.145 39.000 0.057 0.000 1.129 9 F HN 0.147 nan 8.300 nan 0.000 0.486 10 L N 2.296 123.659 121.223 0.233 0.000 2.467 10 L HA 0.092 4.432 4.340 0.000 0.000 0.270 10 L C 0.393 177.345 176.870 0.137 0.000 1.205 10 L CA -0.262 54.673 54.840 0.158 0.000 0.828 10 L CB 0.274 42.448 42.059 0.193 0.000 1.101 10 L HN 0.547 nan 8.230 nan 0.000 0.479 11 D N 1.919 122.342 120.400 0.039 0.000 2.358 11 D HA 0.039 4.679 4.640 0.000 0.000 0.258 11 D C 0.680 176.948 176.300 -0.054 0.000 1.223 11 D CA -0.235 53.764 54.000 -0.002 0.000 0.886 11 D CB 1.310 42.088 40.800 -0.037 0.000 1.120 11 D HN 0.260 nan 8.370 nan 0.000 0.482 12 L N 4.450 125.695 121.223 0.036 0.000 2.456 12 L HA -0.076 4.264 4.340 0.000 0.000 0.224 12 L C 1.865 178.741 176.870 0.011 0.000 1.148 12 L CA 0.660 55.574 54.840 0.124 0.000 0.825 12 L CB -0.695 41.465 42.059 0.169 0.000 0.937 12 L HN 0.405 nan 8.230 nan 0.000 0.450 13 N N -0.735 117.925 118.700 -0.066 0.000 2.364 13 N HA -0.139 4.601 4.740 0.000 0.000 0.183 13 N C 1.737 177.142 175.510 -0.174 0.000 1.022 13 N CA 0.630 53.630 53.050 -0.083 0.000 0.883 13 N CB -0.131 38.319 38.487 -0.062 0.000 0.965 13 N HN 0.205 nan 8.380 nan 0.000 0.438 14 L N -0.177 120.824 121.223 -0.370 0.000 2.189 14 L HA -0.111 4.229 4.340 0.000 0.000 0.214 14 L C 0.995 177.538 176.870 -0.545 0.000 1.097 14 L CA 1.468 55.972 54.840 -0.559 0.000 0.764 14 L CB -0.551 40.966 42.059 -0.904 0.000 0.900 14 L HN 0.140 nan 8.230 nan 0.000 0.436 15 F N -2.315 117.645 119.950 0.016 0.000 2.639 15 F HA 0.256 4.783 4.527 0.000 0.000 0.302 15 F C 1.067 176.845 175.800 -0.037 0.000 1.097 15 F CA -0.831 57.174 58.000 0.008 0.000 1.294 15 F CB -0.070 38.938 39.000 0.012 0.000 1.027 15 F HN -0.302 nan 8.300 nan 0.000 0.550 16 R N 1.516 122.044 120.500 0.047 0.000 2.473 16 R HA 0.062 4.402 4.340 0.000 0.000 0.315 16 R C 1.238 177.544 176.300 0.010 0.000 0.972 16 R CA 0.752 56.851 56.100 -0.000 0.000 1.047 16 R CB -0.342 29.944 30.300 -0.025 0.000 0.932 16 R HN 0.614 nan 8.270 nan 0.000 0.411 17 G N 3.247 112.051 108.800 0.007 0.000 2.196 17 G HA2 -0.300 3.660 3.960 0.000 0.000 0.268 17 G HA3 -0.300 3.660 3.960 0.000 0.000 0.268 17 G C 0.712 175.749 174.900 0.228 0.000 0.975 17 G CA 0.691 45.865 45.100 0.122 0.000 0.648 17 G HN 0.562 nan 8.290 nan 0.000 0.538 18 L N -0.770 120.548 121.223 0.157 0.000 2.453 18 L HA 0.586 4.926 4.340 0.000 0.000 0.190 18 L C 1.559 178.606 176.870 0.294 0.000 1.093 18 L CA 0.743 55.591 54.840 0.013 0.000 0.834 18 L CB -0.234 41.704 42.059 -0.201 0.000 1.090 18 L HN 1.179 nan 8.230 nan 0.000 0.489 19 G N 0.273 109.269 108.800 0.327 0.000 2.497 19 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 19 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 19 G C -0.227 174.772 174.900 0.165 0.000 1.288 19 G CA -0.355 44.928 45.100 0.305 0.000 0.899 19 G HN 0.193 nan 8.290 nan 0.000 0.608 20 E N -0.577 119.567 120.200 -0.093 0.000 2.299 20 E HA 0.093 4.443 4.350 0.000 0.000 0.193 20 E C 0.117 176.704 176.600 -0.021 0.000 0.998 20 E CA 0.854 57.013 56.400 -0.401 0.000 0.851 20 E CB 0.377 29.789 29.700 -0.480 0.000 0.795 20 E HN 0.369 nan 8.360 nan 0.000 0.492 21 D N -0.589 119.877 120.400 0.110 0.000 2.736 21 D HA 0.091 4.731 4.640 0.000 0.000 0.243 21 D C -2.034 174.356 176.300 0.149 0.000 1.304 21 D CA -2.229 51.845 54.000 0.123 0.000 0.934 21 D CB 1.724 42.588 40.800 0.106 0.000 1.382 21 D HN -0.243 nan 8.370 nan 0.000 0.571 22 P HA 0.059 nan 4.420 nan 0.000 0.223 22 P C 0.309 177.544 177.300 -0.109 0.000 1.151 22 P CA 0.142 63.143 63.100 -0.165 0.000 0.787 22 P CB 0.230 31.598 31.700 -0.553 0.000 0.788 23 A N 0.121 122.886 122.820 -0.092 0.000 2.407 23 A HA 0.154 4.474 4.320 0.000 0.000 0.248 23 A C -0.458 176.989 177.584 -0.228 0.000 1.082 23 A CA -0.301 51.642 52.037 -0.157 0.000 0.785 23 A CB -0.496 18.382 19.000 -0.202 0.000 1.020 23 A HN 0.145 nan 8.150 nan 0.000 0.489 24 Y N 1.397 121.499 120.300 -0.330 0.000 2.319 24 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 24 Y C -0.115 175.489 175.900 -0.493 0.000 1.133 24 Y CA 0.318 58.249 58.100 -0.281 0.000 1.265 24 Y CB 0.435 38.806 38.460 -0.148 0.000 1.218 24 Y HN 0.724 nan 8.280 nan 0.000 0.508 25 H N 6.038 124.607 119.070 -0.836 0.000 2.689 25 H HA 0.343 4.899 4.556 0.000 0.000 0.346 25 H C -2.410 172.294 175.328 -1.040 0.000 1.037 25 H CA -2.234 53.358 56.048 -0.760 0.000 1.234 25 H CB 1.306 30.861 29.762 -0.346 0.000 1.572 25 H HN 0.549 nan 8.280 nan 0.000 0.524 26 P HA 0.025 nan 4.420 nan 0.000 0.266 26 P C -2.378 174.724 177.300 -0.331 0.000 1.195 26 P CA -1.002 61.837 63.100 -0.435 0.000 0.768 26 P CB -0.005 31.598 31.700 -0.161 0.000 0.838 27 P HA 0.066 nan 4.420 nan 0.000 0.267 27 P C -0.755 176.347 177.300 -0.329 0.000 1.200 27 P CA 0.332 63.131 63.100 -0.502 0.000 0.772 27 P CB 0.359 31.338 31.700 -1.201 0.000 0.855 28 V N 3.334 123.117 119.914 -0.219 0.000 2.789 28 V HA 0.244 4.364 4.120 0.000 0.000 0.311 28 V C -0.138 175.937 176.094 -0.032 0.000 1.073 28 V CA -0.910 61.324 62.300 -0.109 0.000 0.921 28 V CB 2.014 33.785 31.823 -0.086 0.000 1.009 28 V HN 0.311 nan 8.190 nan 0.000 0.426 29 L N 3.529 124.761 121.223 0.014 0.000 2.371 29 L HA 0.471 4.811 4.340 0.000 0.000 0.272 29 L C 1.303 178.199 176.870 0.043 0.000 1.124 29 L CA 0.809 55.687 54.840 0.064 0.000 0.816 29 L CB 1.145 43.254 42.059 0.083 0.000 1.129 29 L HN 0.992 nan 8.230 nan 0.000 0.448 30 T N -3.394 111.190 114.554 0.051 0.000 2.964 30 T HA 0.061 4.411 4.350 0.000 0.000 0.250 30 T C 0.654 175.378 174.700 0.040 0.000 0.982 30 T CA 0.327 62.448 62.100 0.035 0.000 0.959 30 T CB 0.214 69.098 68.868 0.027 0.000 1.141 30 T HN 0.526 nan 8.240 nan 0.000 0.494 31 D N 1.347 121.779 120.400 0.053 0.000 2.440 31 D HA 0.199 4.839 4.640 0.000 0.000 0.216 31 D C 0.251 176.606 176.300 0.092 0.000 1.150 31 D CA -0.454 53.580 54.000 0.057 0.000 0.832 31 D CB 0.305 41.131 40.800 0.042 0.000 0.992 31 D HN 0.417 nan 8.370 nan 0.000 0.502 32 R N -0.172 120.396 120.500 0.113 0.000 2.734 32 R HA 0.579 4.919 4.340 0.000 0.000 0.271 32 R C -2.807 173.588 176.300 0.159 0.000 1.021 32 R CA -1.397 54.818 56.100 0.191 0.000 0.893 32 R CB -0.428 30.039 30.300 0.278 0.000 1.244 32 R HN -0.185 nan 8.270 nan 0.000 0.464 33 P HA 0.152 nan 4.420 nan 0.000 0.275 33 P C -0.371 177.032 177.300 0.171 0.000 1.228 33 P CA -0.544 62.623 63.100 0.111 0.000 0.786 33 P CB 1.324 33.035 31.700 0.018 0.000 0.927 34 R N 1.509 122.077 120.500 0.112 0.000 2.092 34 R HA -0.040 4.300 4.340 0.000 0.000 0.231 34 R C 0.068 176.454 176.300 0.143 0.000 1.119 34 R CA 1.176 57.346 56.100 0.116 0.000 0.970 34 R CB 0.024 30.367 30.300 0.072 0.000 0.864 34 R HN 0.458 nan 8.270 nan 0.000 0.440 35 D N 0.592 121.061 120.400 0.116 0.000 2.485 35 D HA -0.006 4.634 4.640 0.000 0.000 0.221 35 D C -1.082 175.296 176.300 0.131 0.000 1.112 35 D CA -0.176 53.893 54.000 0.116 0.000 0.911 35 D CB 0.280 41.114 40.800 0.057 0.000 1.019 35 D HN 0.263 nan 8.370 nan 0.000 0.516 36 W N 5.070 126.391 121.300 0.035 0.000 2.311 36 W HA 0.180 4.840 4.660 0.000 0.000 0.310 36 W C -2.173 174.381 176.519 0.059 0.000 1.274 36 W CA -1.624 55.742 57.345 0.036 0.000 1.215 36 W CB 0.996 30.470 29.460 0.023 0.000 1.227 36 W HN 0.185 nan 8.180 nan 0.000 0.523 37 P HA 0.028 nan 4.420 nan 0.000 0.276 37 P C 0.390 177.792 177.300 0.170 0.000 1.230 37 P CA -0.220 62.850 63.100 -0.050 0.000 0.776 37 P CB 1.488 33.076 31.700 -0.186 0.000 0.888 38 L N 2.317 123.654 121.223 0.190 0.000 2.313 38 L HA -0.079 4.261 4.340 0.000 0.000 0.214 38 L C 2.027 179.035 176.870 0.230 0.000 1.119 38 L CA 1.504 56.504 54.840 0.265 0.000 0.809 38 L CB -1.115 41.041 42.059 0.162 0.000 0.933 38 L HN 0.490 nan 8.230 nan 0.000 0.449 39 D N -0.653 119.832 120.400 0.142 0.000 2.309 39 D HA -0.211 4.429 4.640 0.000 0.000 0.212 39 D C 1.106 177.504 176.300 0.163 0.000 0.968 39 D CA 0.732 54.803 54.000 0.118 0.000 0.882 39 D CB -0.027 40.809 40.800 0.059 0.000 0.918 39 D HN 0.309 nan 8.370 nan 0.000 0.503 40 R N -0.623 120.007 120.500 0.217 0.000 2.700 40 R HA 0.099 4.439 4.340 0.000 0.000 0.377 40 R C 0.616 177.223 176.300 0.511 0.000 1.130 40 R CA -0.490 55.780 56.100 0.284 0.000 1.055 40 R CB -0.355 30.044 30.300 0.165 0.000 1.387 40 R HN 0.229 nan 8.270 nan 0.000 0.580 41 W N 1.417 122.872 121.300 0.259 0.000 2.358 41 W HA -0.190 4.470 4.660 0.000 0.000 0.303 41 W C 1.856 178.429 176.519 0.090 0.000 1.208 41 W CA 2.000 59.469 57.345 0.207 0.000 1.274 41 W CB 0.080 29.611 29.460 0.119 0.000 1.138 41 W HN 0.206 nan 8.180 nan 0.000 0.515 42 A N 0.504 123.490 122.820 0.278 0.000 1.940 42 A HA -0.254 4.066 4.320 0.000 0.000 0.219 42 A C 1.628 179.118 177.584 -0.156 0.000 1.176 42 A CA 2.090 54.132 52.037 0.008 0.000 0.631 42 A CB -0.796 18.316 19.000 0.186 0.000 0.814 42 A HN 0.463 nan 8.150 nan 0.000 0.446 43 E N -0.063 120.137 120.200 0.000 0.000 2.502 43 E HA 0.340 4.690 4.350 0.000 0.000 0.194 43 E C 0.681 177.205 176.600 -0.127 0.000 1.062 43 E CA 0.312 56.729 56.400 0.028 0.000 0.867 43 E CB -0.068 29.754 29.700 0.204 0.000 0.888 43 E HN 0.594 nan 8.360 nan 0.000 0.510 44 A N 2.704 125.208 122.820 -0.526 0.000 2.440 44 A HA 0.280 4.600 4.320 0.000 0.000 0.251 44 A C -2.018 175.062 177.584 -0.839 0.000 1.089 44 A CA -1.295 49.941 52.037 -1.336 0.000 0.779 44 A CB -0.113 17.778 19.000 -1.849 0.000 1.022 44 A HN -0.035 nan 8.150 nan 0.000 0.492 45 P HA 0.218 nan 4.420 nan 0.000 0.272 45 P C 0.066 177.142 177.300 -0.373 0.000 1.223 45 P CA -0.263 62.590 63.100 -0.412 0.000 0.784 45 P CB 0.730 32.256 31.700 -0.291 0.000 0.923 46 R N 0.490 120.830 120.500 -0.266 0.000 2.282 46 R HA 0.074 4.414 4.340 0.000 0.000 0.195 46 R C 0.556 176.753 176.300 -0.172 0.000 0.909 46 R CA 0.251 56.216 56.100 -0.225 0.000 1.039 46 R CB -0.171 30.015 30.300 -0.189 0.000 1.015 46 R HN 0.655 nan 8.270 nan 0.000 0.513 47 D N 0.616 120.921 120.400 -0.159 0.000 2.361 47 D HA -0.083 4.557 4.640 0.000 0.000 0.239 47 D C 1.331 177.527 176.300 -0.174 0.000 1.200 47 D CA -0.403 53.509 54.000 -0.145 0.000 0.915 47 D CB 1.149 41.875 40.800 -0.123 0.000 1.170 47 D HN -0.211 nan 8.370 nan 0.000 0.444 48 L N 0.796 121.887 121.223 -0.221 0.000 2.042 48 L HA 0.003 4.343 4.340 0.000 0.000 0.210 48 L C 1.972 178.620 176.870 -0.371 0.000 1.076 48 L CA 2.664 57.291 54.840 -0.356 0.000 0.749 48 L CB -1.063 40.678 42.059 -0.531 0.000 0.893 48 L HN 0.956 nan 8.230 nan 0.000 0.432 49 G N -3.104 105.543 108.800 -0.255 0.000 2.176 49 G HA2 -0.283 3.677 3.960 0.000 0.000 0.232 49 G HA3 -0.283 3.677 3.960 0.000 0.000 0.232 49 G C 0.081 175.023 174.900 0.071 0.000 0.986 49 G CA 0.278 45.340 45.100 -0.064 0.000 0.643 49 G HN 0.736 nan 8.290 nan 0.000 0.522 50 Y N -2.279 118.008 120.300 -0.021 0.000 2.779 50 Y HA 0.758 5.308 4.550 0.000 0.000 0.340 50 Y C 0.017 175.909 175.900 -0.013 0.000 1.252 50 Y CA -0.992 57.098 58.100 -0.018 0.000 1.072 50 Y CB 0.410 38.857 38.460 -0.022 0.000 1.343 50 Y HN 0.611 nan 8.280 nan 0.000 0.450 51 S N 1.390 117.222 115.700 0.219 0.000 2.525 51 S HA 0.055 4.525 4.470 0.000 0.000 0.285 51 S C 0.479 175.170 174.600 0.151 0.000 1.283 51 S CA 0.212 58.499 58.200 0.144 0.000 1.072 51 S CB -0.148 63.150 63.200 0.163 0.000 0.867 51 S HN 0.780 nan 8.310 nan 0.000 0.492 52 D N 5.151 125.577 120.400 0.043 0.000 2.319 52 D HA -0.064 4.576 4.640 0.000 0.000 0.230 52 D C 1.072 177.403 176.300 0.051 0.000 1.094 52 D CA -0.139 53.863 54.000 0.003 0.000 0.856 52 D CB -0.541 40.234 40.800 -0.041 0.000 0.915 52 D HN 0.638 nan 8.370 nan 0.000 0.517 53 F N 1.273 121.223 119.950 -0.000 0.000 2.000 53 F HA -0.136 4.391 4.527 0.000 0.000 0.296 53 F C 0.908 176.716 175.800 0.013 0.000 1.159 53 F CA 1.487 59.494 58.000 0.012 0.000 1.183 53 F CB 0.028 39.038 39.000 0.017 0.000 0.959 53 F HN 0.038 nan 8.300 nan 0.000 0.490 54 S N 0.858 116.041 115.700 -0.862 0.000 2.440 54 S HA 0.349 4.819 4.470 0.000 0.000 0.142 54 S C -2.106 172.236 174.600 -0.430 0.000 1.578 54 S CA -0.937 56.782 58.200 -0.801 0.000 1.260 54 S CB 0.556 63.020 63.200 -1.227 0.000 1.407 54 S HN 0.277 nan 8.310 nan 0.000 0.392 55 P HA 0.237 nan 4.420 nan 0.000 0.261 55 P C -0.584 176.539 177.300 -0.295 0.000 1.352 55 P CA -0.143 62.759 63.100 -0.329 0.000 0.891 55 P CB -0.300 31.235 31.700 -0.275 0.000 1.383 56 Y N 1.192 121.488 120.300 -0.007 0.000 2.352 56 Y HA 0.432 4.982 4.550 0.000 0.000 0.326 56 Y C 1.288 177.123 175.900 -0.108 0.000 1.166 56 Y CA -0.641 57.427 58.100 -0.054 0.000 1.182 56 Y CB 1.296 39.690 38.460 -0.110 0.000 1.216 56 Y HN -0.018 nan 8.280 nan 0.000 0.474 57 Q N 1.291 121.074 119.800 -0.028 0.000 2.615 57 Q HA 0.482 4.823 4.340 0.000 0.000 0.298 57 Q C -1.910 174.077 176.000 -0.021 0.000 1.023 57 Q CA -1.119 54.547 55.803 -0.228 0.000 0.768 57 Q CB 2.944 31.154 28.738 -0.879 0.000 1.500 57 Q HN 0.817 nan 8.270 nan 0.000 0.441 58 W N 1.717 122.864 121.300 -0.255 0.000 3.089 58 W HA 0.338 4.998 4.660 0.000 0.000 0.333 58 W C -0.855 175.595 176.519 -0.115 0.000 1.053 58 W CA -0.533 56.729 57.345 -0.138 0.000 1.257 58 W CB 1.145 30.560 29.460 -0.074 0.000 1.281 58 W HN 0.929 nan 8.180 nan 0.000 0.427 59 R N 3.314 123.466 120.500 -0.580 0.000 3.422 59 R HA -0.209 4.131 4.340 0.000 0.000 0.267 59 R C 0.859 177.017 176.300 -0.236 0.000 1.074 59 R CA 1.417 57.245 56.100 -0.454 0.000 0.718 59 R CB -1.967 28.032 30.300 -0.501 0.000 1.157 59 R HN 1.212 nan 8.270 nan 0.000 0.440 60 G N -0.747 107.902 108.800 -0.251 0.000 2.159 60 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 60 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 60 G C 0.091 174.930 174.900 -0.102 0.000 0.977 60 G CA 0.405 45.411 45.100 -0.156 0.000 0.652 60 G HN 0.289 nan 8.290 nan 0.000 0.531 61 L N 0.457 121.607 121.223 -0.121 0.000 2.329 61 L HA 0.584 4.924 4.340 0.000 0.000 0.279 61 L C 1.083 177.923 176.870 -0.050 0.000 1.014 61 L CA -1.204 53.619 54.840 -0.029 0.000 0.814 61 L CB 1.378 43.459 42.059 0.037 0.000 1.257 61 L HN 0.042 nan 8.230 nan 0.000 0.424 62 R N 2.886 123.408 120.500 0.037 0.000 2.640 62 R HA 0.266 4.606 4.340 0.000 0.000 0.270 62 R C -0.587 175.743 176.300 0.051 0.000 1.024 62 R CA 0.263 56.412 56.100 0.082 0.000 1.085 62 R CB 0.448 30.850 30.300 0.170 0.000 0.963 62 R HN 0.472 nan 8.270 nan 0.000 0.426 63 M N 4.313 123.923 119.600 0.017 0.000 2.142 63 M HA 0.157 4.637 4.480 0.000 0.000 0.299 63 M C 0.236 176.509 176.300 -0.046 0.000 0.960 63 M CA -0.358 54.906 55.300 -0.061 0.000 0.920 63 M CB 1.908 34.404 32.600 -0.173 0.000 1.541 63 M HN 0.559 nan 8.290 nan 0.000 0.429 64 L N 1.853 123.047 121.223 -0.047 0.000 2.591 64 L HA 0.095 4.435 4.340 0.000 0.000 0.228 64 L C 0.525 177.344 176.870 -0.085 0.000 1.133 64 L CA 0.559 55.369 54.840 -0.049 0.000 0.880 64 L CB -0.241 41.804 42.059 -0.024 0.000 1.033 64 L HN 0.470 nan 8.230 nan 0.000 0.450 65 K N 1.628 121.915 120.400 -0.188 0.000 2.262 65 K HA 0.182 4.502 4.320 0.000 0.000 0.282 65 K C -0.513 175.873 176.600 -0.357 0.000 1.066 65 K CA -0.539 55.595 56.287 -0.255 0.000 0.901 65 K CB 0.853 33.113 32.500 -0.399 0.000 1.089 65 K HN 0.028 nan 8.250 nan 0.000 0.476 66 D N 2.660 122.873 120.400 -0.311 0.000 2.383 66 D HA 0.101 4.741 4.640 0.000 0.000 0.248 66 D C -1.914 174.044 176.300 -0.570 0.000 1.170 66 D CA -1.825 51.820 54.000 -0.592 0.000 0.977 66 D CB 0.420 41.012 40.800 -0.347 0.000 1.120 66 D HN 0.051 nan 8.370 nan 0.000 0.481 67 P HA -0.167 nan 4.420 nan 0.000 0.215 67 P C 0.590 177.756 177.300 -0.223 0.000 1.157 67 P CA 1.367 64.224 63.100 -0.405 0.000 0.874 67 P CB 0.021 31.519 31.700 -0.337 0.000 0.790 68 D N -1.486 118.808 120.400 -0.176 0.000 2.178 68 D HA -0.098 4.542 4.640 0.000 0.000 0.201 68 D C 1.683 177.934 176.300 -0.082 0.000 0.980 68 D CA 1.312 55.255 54.000 -0.095 0.000 0.842 68 D CB -0.788 39.972 40.800 -0.067 0.000 0.948 68 D HN 0.210 nan 8.370 nan 0.000 0.472 69 T N 1.292 115.778 114.554 -0.112 0.000 2.857 69 T HA -0.112 4.238 4.350 0.000 0.000 0.266 69 T C 2.046 176.744 174.700 -0.003 0.000 1.048 69 T CA 0.819 62.872 62.100 -0.078 0.000 1.139 69 T CB -0.049 68.779 68.868 -0.066 0.000 0.874 69 T HN 0.212 nan 8.240 nan 0.000 0.455 70 Q N 0.833 120.579 119.800 -0.090 0.000 2.096 70 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 70 Q C 2.707 178.838 176.000 0.219 0.000 0.982 70 Q CA 1.509 57.331 55.803 0.031 0.000 0.850 70 Q CB -0.338 28.278 28.738 -0.205 0.000 0.901 70 Q HN 0.542 nan 8.270 nan 0.000 0.422 71 A N 0.298 123.162 122.820 0.074 0.000 1.933 71 A HA -0.140 4.180 4.320 0.000 0.000 0.218 71 A C 2.315 179.962 177.584 0.105 0.000 1.175 71 A CA 1.340 53.423 52.037 0.078 0.000 0.628 71 A CB -0.577 18.431 19.000 0.013 0.000 0.814 71 A HN 0.215 nan 8.150 nan 0.000 0.444 72 V N -1.780 118.153 119.914 0.031 0.000 2.323 72 V HA -0.254 3.866 4.120 0.000 0.000 0.244 72 V C 2.289 178.270 176.094 -0.188 0.000 1.041 72 V CA 1.801 64.049 62.300 -0.086 0.000 1.025 72 V CB -1.031 30.680 31.823 -0.186 0.000 0.656 72 V HN 0.686 nan 8.190 nan 0.000 0.451 73 Y N -0.572 119.733 120.300 0.009 0.000 2.333 73 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 73 Y C 2.690 178.591 175.900 0.002 0.000 1.144 73 Y CA 1.765 59.889 58.100 0.041 0.000 1.228 73 Y CB -0.221 38.437 38.460 0.330 0.000 0.985 73 Y HN 0.374 nan 8.280 nan 0.000 0.542 74 H N 0.607 119.758 119.070 0.135 0.000 2.299 74 H HA -0.154 4.402 4.556 0.000 0.000 0.302 74 H C 1.316 176.680 175.328 0.059 0.000 1.078 74 H CA 1.951 58.023 56.048 0.041 0.000 1.323 74 H CB -0.104 29.673 29.762 0.025 0.000 1.381 74 H HN 0.284 nan 8.280 nan 0.000 0.498 75 D N 0.795 121.288 120.400 0.155 0.000 2.116 75 D HA -0.209 4.431 4.640 0.000 0.000 0.193 75 D C 2.441 178.763 176.300 0.037 0.000 0.998 75 D CA 1.351 55.455 54.000 0.172 0.000 0.836 75 D CB -0.522 40.450 40.800 0.287 0.000 0.951 75 D HN 0.432 nan 8.370 nan 0.000 0.449 76 M N -0.242 119.197 119.600 -0.267 0.000 2.229 76 M HA -0.150 4.330 4.480 0.000 0.000 0.264 76 M C 1.678 177.882 176.300 -0.160 0.000 1.063 76 M CA 0.987 56.051 55.300 -0.392 0.000 1.114 76 M CB 0.107 32.250 32.600 -0.761 0.000 1.387 76 M HN -0.048 nan 8.290 nan 0.000 0.420 77 L N -0.353 120.805 121.223 -0.108 0.000 2.056 77 L HA -0.188 4.152 4.340 0.000 0.000 0.207 77 L C 2.213 179.057 176.870 -0.043 0.000 1.078 77 L CA 1.784 56.573 54.840 -0.085 0.000 0.749 77 L CB -1.108 40.886 42.059 -0.109 0.000 0.901 77 L HN 0.572 nan 8.230 nan 0.000 0.433 78 W N 0.690 121.836 121.300 -0.258 0.000 2.388 78 W HA -0.215 4.445 4.660 0.000 0.000 0.294 78 W C 2.289 178.767 176.519 -0.068 0.000 1.212 78 W CA 1.818 59.047 57.345 -0.193 0.000 1.271 78 W CB 0.178 29.493 29.460 -0.241 0.000 1.126 78 W HN 0.413 nan 8.180 nan 0.000 0.535 79 E N 0.036 120.246 120.200 0.017 0.000 2.076 79 E HA -0.203 4.147 4.350 0.000 0.000 0.190 79 E C 2.294 178.865 176.600 -0.049 0.000 0.979 79 E CA 0.840 57.233 56.400 -0.012 0.000 0.807 79 E CB -0.587 29.212 29.700 0.166 0.000 0.761 79 E HN 0.145 nan 8.360 nan 0.000 0.454 80 L N 0.955 122.171 121.223 -0.012 0.000 2.249 80 L HA 0.138 4.478 4.340 0.000 0.000 0.207 80 L C 0.406 177.256 176.870 -0.033 0.000 1.090 80 L CA 1.024 55.879 54.840 0.024 0.000 0.802 80 L CB -0.386 41.715 42.059 0.071 0.000 0.947 80 L HN 0.221 nan 8.230 nan 0.000 0.453 81 R N 0.378 120.826 120.500 -0.087 0.000 3.152 81 R HA -0.106 4.234 4.340 0.000 0.000 0.252 81 R C -2.215 174.050 176.300 -0.058 0.000 0.930 81 R CA 0.090 56.128 56.100 -0.103 0.000 0.642 81 R CB -1.763 28.450 30.300 -0.145 0.000 1.205 81 R HN 0.367 nan 8.270 nan 0.000 0.452 82 P HA 0.024 nan 4.420 nan 0.000 0.271 82 P C 0.169 177.439 177.300 -0.051 0.000 1.216 82 P CA -0.104 62.971 63.100 -0.041 0.000 0.776 82 P CB 0.686 32.346 31.700 -0.067 0.000 0.881 83 R N 0.732 121.211 120.500 -0.035 0.000 2.280 83 R HA 0.162 4.502 4.340 0.000 0.000 0.195 83 R C 0.164 176.431 176.300 -0.055 0.000 0.935 83 R CA 0.613 56.693 56.100 -0.034 0.000 1.033 83 R CB 0.065 30.361 30.300 -0.007 0.000 0.964 83 R HN 0.488 nan 8.270 nan 0.000 0.489 84 T N 0.928 115.432 114.554 -0.083 0.000 2.971 84 T HA 0.522 4.872 4.350 0.000 0.000 0.304 84 T C -0.561 174.057 174.700 -0.137 0.000 1.038 84 T CA -0.426 61.614 62.100 -0.101 0.000 1.007 84 T CB 2.225 71.025 68.868 -0.114 0.000 1.055 84 T HN -0.084 nan 8.240 nan 0.000 0.451 85 I N 2.949 123.410 120.570 -0.180 0.000 2.439 85 I HA 0.418 4.588 4.170 0.000 0.000 0.283 85 I C -0.383 175.571 176.117 -0.272 0.000 1.023 85 I CA -0.951 60.167 61.300 -0.304 0.000 1.100 85 I CB 1.728 39.412 38.000 -0.527 0.000 1.238 85 I HN 0.304 nan 8.210 nan 0.000 0.445 86 V N 5.510 125.266 119.914 -0.263 0.000 2.644 86 V HA 0.390 4.510 4.120 0.000 0.000 0.295 86 V C 0.167 175.995 176.094 -0.444 0.000 1.053 86 V CA -0.503 61.616 62.300 -0.301 0.000 0.987 86 V CB 1.628 33.257 31.823 -0.323 0.000 1.006 86 V HN 0.599 nan 8.190 nan 0.000 0.472 87 E N 3.574 123.571 120.200 -0.339 0.000 2.460 87 E HA 0.357 4.707 4.350 0.000 0.000 0.249 87 E C -0.958 175.507 176.600 -0.225 0.000 0.962 87 E CA -0.407 55.825 56.400 -0.280 0.000 0.787 87 E CB 1.769 31.394 29.700 -0.124 0.000 1.341 87 E HN 0.573 nan 8.360 nan 0.000 0.407 88 L N 1.471 122.504 121.223 -0.318 0.000 2.499 88 L HA 0.161 4.501 4.340 0.000 0.000 0.273 88 L C 0.875 177.686 176.870 -0.098 0.000 1.195 88 L CA 0.784 55.535 54.840 -0.149 0.000 0.882 88 L CB 0.336 42.324 42.059 -0.118 0.000 1.133 88 L HN 0.743 nan 8.230 nan 0.000 0.483 89 G N 3.043 111.820 108.800 -0.039 0.000 3.379 89 G HA2 -0.139 3.822 3.960 0.000 0.000 0.653 89 G HA3 -0.139 3.822 3.960 0.000 0.000 0.653 89 G C 0.092 175.002 174.900 0.017 0.000 0.872 89 G CA -0.325 44.765 45.100 -0.017 0.000 0.754 89 G HN 0.476 nan 8.290 nan 0.000 0.467 90 V N 4.005 123.958 119.914 0.064 0.000 2.908 90 V HA 0.227 4.347 4.120 0.000 0.000 0.240 90 V C 1.521 177.718 176.094 0.171 0.000 1.117 90 V CA 2.003 64.354 62.300 0.085 0.000 1.133 90 V CB -0.967 30.889 31.823 0.055 0.000 0.857 90 V HN 1.543 nan 8.190 nan 0.000 0.478 91 Y N 2.285 122.598 120.300 0.022 0.000 2.836 91 Y HA -0.477 4.073 4.550 0.000 0.000 0.470 91 Y C 1.734 177.656 175.900 0.036 0.000 1.156 91 Y CA 2.200 60.322 58.100 0.036 0.000 2.676 91 Y CB -1.466 37.022 38.460 0.046 0.000 1.184 91 Y HN 0.498 nan 8.280 nan 0.000 0.622 92 N N 1.990 120.558 118.700 -0.220 0.000 2.280 92 N HA 0.207 4.947 4.740 0.000 0.000 0.192 92 N C 1.427 176.903 175.510 -0.055 0.000 1.109 92 N CA 1.348 54.244 53.050 -0.256 0.000 0.855 92 N CB 0.643 38.941 38.487 -0.315 0.000 0.974 92 N HN 1.501 nan 8.380 nan 0.000 0.482 93 G N -0.382 108.432 108.800 0.024 0.000 2.159 93 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 93 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 93 G C 0.987 175.930 174.900 0.071 0.000 0.977 93 G CA 0.457 45.586 45.100 0.048 0.000 0.652 93 G HN 0.628 nan 8.290 nan 0.000 0.531 94 G N 1.141 109.982 108.800 0.069 0.000 2.446 94 G HA2 -0.042 3.919 3.960 0.000 0.000 0.217 94 G HA3 -0.042 3.919 3.960 0.000 0.000 0.217 94 G C 2.193 177.125 174.900 0.054 0.000 1.168 94 G CA 2.398 47.547 45.100 0.081 0.000 0.771 94 G HN 1.630 nan 8.290 nan 0.000 0.551 95 S N 0.435 116.136 115.700 0.002 0.000 2.382 95 S HA -0.049 4.421 4.470 0.000 0.000 0.228 95 S C 2.259 176.935 174.600 0.127 0.000 1.027 95 S CA 1.183 59.357 58.200 -0.044 0.000 0.991 95 S CB -0.326 62.856 63.200 -0.030 0.000 0.823 95 S HN 0.070 nan 8.310 nan 0.000 0.469 96 L N 2.407 123.725 121.223 0.159 0.000 1.994 96 L HA 0.096 4.436 4.340 0.000 0.000 0.208 96 L C 3.078 180.040 176.870 0.154 0.000 1.071 96 L CA 1.607 56.552 54.840 0.176 0.000 0.745 96 L CB -1.796 40.325 42.059 0.104 0.000 0.892 96 L HN 0.452 nan 8.230 nan 0.000 0.431 97 A N -1.921 120.988 122.820 0.150 0.000 1.972 97 A HA -0.278 4.042 4.320 0.000 0.000 0.219 97 A C 2.194 179.896 177.584 0.197 0.000 1.169 97 A CA 1.628 53.782 52.037 0.195 0.000 0.635 97 A CB -1.130 18.027 19.000 0.262 0.000 0.810 97 A HN 0.619 nan 8.150 nan 0.000 0.446 98 W N -0.594 120.563 121.300 -0.239 0.000 2.407 98 W HA -0.053 4.607 4.660 0.000 0.000 0.305 98 W C 1.764 177.987 176.519 -0.493 0.000 1.196 98 W CA 1.530 58.411 57.345 -0.774 0.000 1.311 98 W CB -0.486 28.302 29.460 -1.120 0.000 1.135 98 W HN 0.278 nan 8.180 nan 0.000 0.514 99 F N 0.627 120.404 119.950 -0.289 0.000 2.134 99 F HA -0.223 4.304 4.527 0.000 0.000 0.299 99 F C 2.832 178.438 175.800 -0.324 0.000 1.097 99 F CA 1.671 59.410 58.000 -0.435 0.000 1.264 99 F CB -0.541 38.315 39.000 -0.241 0.000 1.001 99 F HN -0.218 nan 8.300 nan 0.000 0.479 100 R N 0.848 121.358 120.500 0.018 0.000 2.092 100 R HA -0.145 4.195 4.340 0.000 0.000 0.231 100 R C 1.463 177.750 176.300 -0.021 0.000 1.119 100 R CA 1.784 57.887 56.100 0.004 0.000 0.970 100 R CB -0.706 29.620 30.300 0.043 0.000 0.864 100 R HN 0.203 nan 8.270 nan 0.000 0.440 101 D N 0.477 120.864 120.400 -0.022 0.000 2.149 101 D HA -0.118 4.522 4.640 0.000 0.000 0.201 101 D C 1.858 178.123 176.300 -0.058 0.000 0.972 101 D CA 0.645 54.674 54.000 0.048 0.000 0.835 101 D CB -0.006 40.977 40.800 0.305 0.000 0.966 101 D HN 0.121 nan 8.370 nan 0.000 0.476 102 L N 0.725 121.775 121.223 -0.290 0.000 2.072 102 L HA -0.090 4.250 4.340 0.000 0.000 0.205 102 L C 2.542 179.319 176.870 -0.154 0.000 1.079 102 L CA 1.451 56.094 54.840 -0.328 0.000 0.752 102 L CB -0.904 40.722 42.059 -0.721 0.000 0.906 102 L HN 0.110 nan 8.230 nan 0.000 0.436 103 T N -3.582 110.890 114.554 -0.137 0.000 2.867 103 T HA -0.225 4.125 4.350 0.000 0.000 0.268 103 T C 1.992 176.681 174.700 -0.019 0.000 1.057 103 T CA 1.361 63.423 62.100 -0.064 0.000 1.136 103 T CB -0.220 68.610 68.868 -0.065 0.000 0.874 103 T HN 0.102 nan 8.240 nan 0.000 0.466 104 K N 0.938 121.330 120.400 -0.013 0.000 2.025 104 K HA 0.177 4.497 4.320 0.000 0.000 0.207 104 K C 2.209 178.828 176.600 0.033 0.000 1.049 104 K CA 1.022 57.317 56.287 0.014 0.000 0.933 104 K CB -0.472 32.042 32.500 0.023 0.000 0.714 104 K HN 0.339 nan 8.250 nan 0.000 0.438 105 I N 0.425 121.018 120.570 0.039 0.000 2.264 105 I HA -0.283 3.887 4.170 0.000 0.000 0.248 105 I C 2.045 178.213 176.117 0.085 0.000 1.111 105 I CA 1.278 62.613 61.300 0.059 0.000 1.382 105 I CB -0.013 38.026 38.000 0.065 0.000 1.060 105 I HN 0.287 nan 8.210 nan 0.000 0.418 106 M N -0.582 119.078 119.600 0.099 0.000 2.619 106 M HA 0.079 4.559 4.480 0.000 0.000 0.251 106 M C 1.456 177.843 176.300 0.144 0.000 1.106 106 M CA 0.932 56.352 55.300 0.199 0.000 1.086 106 M CB 0.192 32.927 32.600 0.224 0.000 1.465 106 M HN 0.435 nan 8.290 nan 0.000 0.506 107 G N 1.426 110.271 108.800 0.074 0.000 2.159 107 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 107 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 107 G C 0.087 174.993 174.900 0.010 0.000 0.977 107 G CA -0.292 44.834 45.100 0.042 0.000 0.652 107 G HN 0.447 nan 8.290 nan 0.000 0.531 108 I N 1.104 121.674 120.570 -0.000 0.000 2.441 108 I HA 0.280 4.450 4.170 0.000 0.000 0.287 108 I C 0.270 176.376 176.117 -0.019 0.000 1.049 108 I CA -0.466 60.818 61.300 -0.026 0.000 1.381 108 I CB 1.085 39.059 38.000 -0.043 0.000 1.409 108 I HN 0.061 nan 8.210 nan 0.000 0.523 109 D N 6.327 126.716 120.400 -0.019 0.000 2.453 109 D HA 0.179 4.819 4.640 0.000 0.000 0.223 109 D C -1.179 175.109 176.300 -0.020 0.000 1.183 109 D CA -0.042 53.950 54.000 -0.013 0.000 0.933 109 D CB 0.484 41.280 40.800 -0.007 0.000 1.038 109 D HN 0.460 nan 8.370 nan 0.000 0.513 110 C N 5.160 124.445 119.300 -0.025 0.000 2.396 110 C HA 0.438 4.898 4.460 0.000 0.000 0.321 110 C C -0.627 174.344 174.990 -0.032 0.000 1.233 110 C CA -0.713 58.282 59.018 -0.038 0.000 1.440 110 C CB 0.946 28.651 27.740 -0.059 0.000 2.110 110 C HN 0.517 nan 8.230 nan 0.000 0.473 111 Q N 3.149 122.930 119.800 -0.031 0.000 2.259 111 Q HA 0.546 4.886 4.340 0.000 0.000 0.246 111 Q C -0.652 175.323 176.000 -0.042 0.000 0.920 111 Q CA -0.144 55.647 55.803 -0.021 0.000 0.895 111 Q CB 1.900 30.636 28.738 -0.005 0.000 1.220 111 Q HN 0.644 nan 8.270 nan 0.000 0.439 112 V N 3.773 123.670 119.914 -0.028 0.000 2.540 112 V HA 0.506 4.626 4.120 0.000 0.000 0.302 112 V C -0.221 175.863 176.094 -0.017 0.000 1.035 112 V CA -0.598 61.675 62.300 -0.045 0.000 0.873 112 V CB 1.788 33.601 31.823 -0.015 0.000 0.992 112 V HN 0.582 nan 8.190 nan 0.000 0.428 113 I N 4.076 124.629 120.570 -0.027 0.000 2.448 113 I HA 0.499 4.669 4.170 0.000 0.000 0.281 113 I C 0.632 176.753 176.117 0.007 0.000 1.027 113 I CA -0.368 60.949 61.300 0.028 0.000 1.111 113 I CB 1.772 39.819 38.000 0.079 0.000 1.236 113 I HN 0.713 nan 8.210 nan 0.000 0.452 114 G N 7.045 115.859 108.800 0.023 0.000 2.338 114 G HA2 0.722 4.682 3.960 0.000 0.000 0.298 114 G HA3 0.722 4.682 3.960 0.000 0.000 0.298 114 G C -0.659 174.270 174.900 0.048 0.000 1.140 114 G CA -0.308 44.800 45.100 0.014 0.000 0.860 114 G HN 0.503 nan 8.290 nan 0.000 0.470 115 I N 1.611 122.199 120.570 0.030 0.000 2.530 115 I HA 0.513 4.683 4.170 0.000 0.000 0.297 115 I C -0.898 175.230 176.117 0.018 0.000 1.011 115 I CA -0.615 60.711 61.300 0.043 0.000 1.107 115 I CB 2.559 40.586 38.000 0.045 0.000 1.285 115 I HN 0.346 nan 8.210 nan 0.000 0.436 116 D N 2.392 122.799 120.400 0.012 0.000 2.722 116 D HA 0.170 4.810 4.640 0.000 0.000 0.231 116 D C 0.323 176.626 176.300 0.004 0.000 1.218 116 D CA -0.678 53.330 54.000 0.014 0.000 0.753 116 D CB 1.496 42.315 40.800 0.033 0.000 1.471 116 D HN 0.573 nan 8.370 nan 0.000 0.455 117 R N 1.294 121.798 120.500 0.007 0.000 2.159 117 R HA -0.019 4.321 4.340 0.000 0.000 0.237 117 R C -0.070 176.237 176.300 0.011 0.000 1.131 117 R CA 1.124 57.225 56.100 0.003 0.000 0.982 117 R CB -0.004 30.303 30.300 0.011 0.000 0.868 117 R HN 0.200 nan 8.270 nan 0.000 0.453 118 D N -0.392 120.022 120.400 0.023 0.000 2.375 118 D HA 0.170 4.810 4.640 0.000 0.000 0.241 118 D C -0.246 176.071 176.300 0.028 0.000 1.361 118 D CA -0.533 53.483 54.000 0.026 0.000 0.995 118 D CB 1.279 42.103 40.800 0.039 0.000 1.312 118 D HN 0.132 nan 8.370 nan 0.000 0.576 119 L N 2.509 123.739 121.223 0.012 0.000 2.667 119 L HA 0.140 4.480 4.340 0.000 0.000 0.232 119 L C 2.010 178.874 176.870 -0.009 0.000 1.138 119 L CA 0.137 54.979 54.840 0.003 0.000 0.921 119 L CB -0.012 42.045 42.059 -0.004 0.000 1.180 119 L HN 0.377 nan 8.230 nan 0.000 0.487 120 S N -0.214 115.483 115.700 -0.005 0.000 2.423 120 S HA -0.161 4.309 4.470 0.000 0.000 0.231 120 S C 1.982 176.564 174.600 -0.031 0.000 1.014 120 S CA 0.580 58.773 58.200 -0.011 0.000 0.965 120 S CB -0.170 63.031 63.200 0.001 0.000 0.785 120 S HN 0.358 nan 8.310 nan 0.000 0.495 121 R N 0.342 120.813 120.500 -0.048 0.000 2.280 121 R HA 0.219 4.559 4.340 0.000 0.000 0.207 121 R C 0.954 177.152 176.300 -0.170 0.000 1.043 121 R CA 0.278 56.301 56.100 -0.129 0.000 1.006 121 R CB -0.969 29.208 30.300 -0.204 0.000 0.885 121 R HN 0.508 nan 8.270 nan 0.000 0.467 122 C N 1.587 120.827 119.300 -0.101 0.000 2.633 122 C HA 0.024 4.484 4.460 0.000 0.000 0.415 122 C C 1.095 176.045 174.990 -0.066 0.000 1.393 122 C CA -0.155 58.816 59.018 -0.078 0.000 1.700 122 C CB 0.059 27.778 27.740 -0.036 0.000 2.541 122 C HN 0.492 nan 8.230 nan 0.000 0.603 123 Q N 4.218 123.980 119.800 -0.063 0.000 2.247 123 Q HA 0.270 4.610 4.340 0.000 0.000 0.211 123 Q C 0.259 176.247 176.000 -0.020 0.000 0.861 123 Q CA 0.179 55.954 55.803 -0.046 0.000 0.949 123 Q CB 0.173 28.877 28.738 -0.057 0.000 1.115 123 Q HN 0.806 nan 8.270 nan 0.000 0.507 124 I N 3.981 124.546 120.570 -0.007 0.000 2.662 124 I HA 0.012 4.182 4.170 0.000 0.000 0.285 124 I C -1.899 174.219 176.117 0.002 0.000 1.161 124 I CA -1.418 59.888 61.300 0.010 0.000 1.415 124 I CB 0.018 38.032 38.000 0.023 0.000 1.385 124 I HN -0.186 nan 8.210 nan 0.000 0.552 125 P HA 0.048 nan 4.420 nan 0.000 0.268 125 P C 0.424 177.724 177.300 -0.000 0.000 1.205 125 P CA -0.184 62.915 63.100 -0.002 0.000 0.771 125 P CB 0.938 32.636 31.700 -0.003 0.000 0.858 126 A N 2.632 125.450 122.820 -0.004 0.000 2.019 126 A HA -0.165 4.155 4.320 0.000 0.000 0.219 126 A C 1.946 179.529 177.584 -0.002 0.000 1.164 126 A CA 1.934 53.968 52.037 -0.004 0.000 0.644 126 A CB -1.407 17.588 19.000 -0.007 0.000 0.805 126 A HN 0.607 nan 8.150 nan 0.000 0.449 127 S N -1.441 114.259 115.700 -0.001 0.000 2.603 127 S HA -0.018 4.452 4.470 0.000 0.000 0.229 127 S C 0.564 175.167 174.600 0.005 0.000 0.972 127 S CA 1.070 59.270 58.200 0.001 0.000 0.935 127 S CB -0.124 63.075 63.200 -0.001 0.000 0.769 127 S HN 0.457 nan 8.310 nan 0.000 0.536 128 D N -0.126 120.280 120.400 0.009 0.000 2.819 128 D HA 0.306 4.947 4.640 0.000 0.000 0.326 128 D C 0.254 176.569 176.300 0.025 0.000 1.408 128 D CA -0.136 53.875 54.000 0.018 0.000 0.811 128 D CB 0.120 40.933 40.800 0.021 0.000 1.148 128 D HN 0.149 nan 8.370 nan 0.000 0.457 129 M N 0.353 119.963 119.600 0.016 0.000 2.576 129 M HA 0.222 4.702 4.480 0.000 0.000 0.322 129 M C 0.243 176.550 176.300 0.012 0.000 1.184 129 M CA -0.150 55.158 55.300 0.014 0.000 0.967 129 M CB -0.050 32.552 32.600 0.002 0.000 1.372 129 M HN 0.120 nan 8.290 nan 0.000 0.509 130 E N 1.922 122.131 120.200 0.016 0.000 2.415 130 E HA -0.034 4.316 4.350 0.000 0.000 0.263 130 E C 0.160 176.769 176.600 0.014 0.000 0.995 130 E CA 0.484 56.892 56.400 0.013 0.000 0.915 130 E CB 0.208 29.917 29.700 0.015 0.000 0.951 130 E HN 0.376 nan 8.360 nan 0.000 0.449 131 N N 2.636 121.341 118.700 0.009 0.000 2.747 131 N HA -0.220 4.520 4.740 0.000 0.000 0.249 131 N C -1.007 174.507 175.510 0.007 0.000 1.107 131 N CA 0.607 53.661 53.050 0.007 0.000 0.707 131 N CB -0.810 37.681 38.487 0.007 0.000 1.054 131 N HN 0.434 nan 8.380 nan 0.000 0.555 132 I N 0.589 121.162 120.570 0.005 0.000 2.533 132 I HA 0.282 4.452 4.170 0.000 0.000 0.290 132 I C -0.183 175.924 176.117 -0.015 0.000 1.056 132 I CA -0.399 60.904 61.300 0.004 0.000 1.057 132 I CB 2.252 40.261 38.000 0.015 0.000 1.240 132 I HN -0.184 nan 8.210 nan 0.000 0.423 133 T N 6.437 120.977 114.554 -0.023 0.000 2.848 133 T HA 0.572 4.922 4.350 0.000 0.000 0.285 133 T C -0.745 173.892 174.700 -0.105 0.000 0.995 133 T CA -0.517 61.537 62.100 -0.078 0.000 0.970 133 T CB 1.764 70.598 68.868 -0.056 0.000 0.976 133 T HN 0.067 nan 8.240 nan 0.000 0.441 134 L N 4.173 125.286 121.223 -0.182 0.000 2.313 134 L HA 0.439 4.780 4.340 0.000 0.000 0.283 134 L C -0.175 176.523 176.870 -0.287 0.000 1.013 134 L CA -0.497 54.257 54.840 -0.143 0.000 0.816 134 L CB 0.838 42.848 42.059 -0.081 0.000 1.236 134 L HN 0.650 nan 8.230 nan 0.000 0.419 135 H N 3.076 122.139 119.070 -0.011 0.000 2.489 135 H HA 0.322 4.878 4.556 0.000 0.000 0.343 135 H C -0.834 174.472 175.328 -0.037 0.000 1.086 135 H CA -0.492 55.542 56.048 -0.022 0.000 1.198 135 H CB 2.309 32.060 29.762 -0.019 0.000 1.490 135 H HN 0.515 nan 8.280 nan 0.000 0.504 136 Q N 2.188 122.026 119.800 0.063 0.000 2.340 136 Q HA 0.523 4.863 4.340 0.000 0.000 0.259 136 Q C -0.736 175.258 176.000 -0.011 0.000 0.964 136 Q CA -0.789 55.023 55.803 0.015 0.000 0.900 136 Q CB 1.056 29.793 28.738 -0.001 0.000 1.228 136 Q HN 0.952 nan 8.270 nan 0.000 0.449 137 G N 2.451 111.226 108.800 -0.042 0.000 2.547 137 G HA2 0.175 4.135 3.960 0.000 0.000 0.291 137 G HA3 0.175 4.135 3.960 0.000 0.000 0.291 137 G C -1.908 172.933 174.900 -0.099 0.000 1.471 137 G CA -0.800 44.249 45.100 -0.085 0.000 0.798 137 G HN 0.577 nan 8.290 nan 0.000 0.504 138 D N -0.663 119.682 120.400 -0.093 0.000 2.302 138 D HA 0.384 5.024 4.640 0.000 0.000 0.248 138 D C 1.356 177.596 176.300 -0.102 0.000 1.094 138 D CA -0.401 53.561 54.000 -0.062 0.000 0.897 138 D CB 1.341 42.124 40.800 -0.027 0.000 1.200 138 D HN 0.287 nan 8.370 nan 0.000 0.429 139 C N 1.157 120.446 119.300 -0.017 0.000 2.475 139 C HA -0.041 4.419 4.460 0.000 0.000 0.279 139 C C 2.789 177.863 174.990 0.140 0.000 1.322 139 C CA 0.148 59.217 59.018 0.084 0.000 1.734 139 C CB -0.773 27.075 27.740 0.180 0.000 2.005 139 C HN 0.701 nan 8.230 nan 0.000 0.495 140 S N 0.313 116.074 115.700 0.101 0.000 2.392 140 S HA -0.181 4.289 4.470 0.000 0.000 0.232 140 S C 0.537 175.187 174.600 0.082 0.000 1.041 140 S CA 1.505 59.767 58.200 0.103 0.000 1.026 140 S CB -0.396 62.851 63.200 0.078 0.000 0.845 140 S HN 0.692 nan 8.310 nan 0.000 0.465 141 D N -0.041 120.375 120.400 0.027 0.000 2.280 141 D HA 0.283 4.923 4.640 0.000 0.000 0.243 141 D C 0.238 176.502 176.300 -0.060 0.000 1.129 141 D CA -0.286 53.710 54.000 -0.007 0.000 0.848 141 D CB 0.950 41.731 40.800 -0.031 0.000 1.107 141 D HN -0.088 nan 8.370 nan 0.000 0.471 142 L N 3.030 124.246 121.223 -0.013 0.000 2.599 142 L HA 0.052 4.392 4.340 0.000 0.000 0.230 142 L C 2.247 179.015 176.870 -0.171 0.000 1.141 142 L CA 0.577 55.403 54.840 -0.023 0.000 0.877 142 L CB -0.473 41.571 42.059 -0.024 0.000 1.009 142 L HN 0.462 nan 8.230 nan 0.000 0.447 143 T N -1.090 113.378 114.554 -0.144 0.000 2.803 143 T HA -0.195 4.155 4.350 0.000 0.000 0.269 143 T C 1.864 176.468 174.700 -0.161 0.000 1.052 143 T CA 1.933 63.964 62.100 -0.114 0.000 1.136 143 T CB -0.199 68.661 68.868 -0.012 0.000 0.864 143 T HN 0.401 nan 8.240 nan 0.000 0.467 144 T N 1.420 115.744 114.554 -0.382 0.000 2.833 144 T HA -0.033 4.317 4.350 0.000 0.000 0.269 144 T C 1.364 175.704 174.700 -0.600 0.000 1.054 144 T CA 1.103 62.879 62.100 -0.541 0.000 1.135 144 T CB -0.392 67.972 68.868 -0.840 0.000 0.869 144 T HN 0.528 nan 8.240 nan 0.000 0.466 145 F N 0.847 120.628 119.950 -0.282 0.000 2.698 145 F HA 0.311 4.838 4.527 0.000 0.000 0.295 145 F C 2.290 177.982 175.800 -0.180 0.000 1.124 145 F CA -0.148 57.635 58.000 -0.363 0.000 1.426 145 F CB -0.260 38.135 39.000 -1.008 0.000 1.120 145 F HN 0.111 nan 8.300 nan 0.000 0.583 146 E N 0.028 120.169 120.200 -0.098 0.000 2.106 146 E HA -0.181 4.169 4.350 0.000 0.000 0.192 146 E C 1.107 177.611 176.600 -0.160 0.000 0.984 146 E CA 1.341 57.680 56.400 -0.101 0.000 0.806 146 E CB -0.261 29.248 29.700 -0.318 0.000 0.750 146 E HN 0.588 nan 8.360 nan 0.000 0.458 147 H N -0.241 118.829 119.070 0.001 0.000 2.547 147 H HA 0.146 4.702 4.556 0.000 0.000 0.266 147 H C 0.023 175.336 175.328 -0.024 0.000 0.988 147 H CA -0.272 55.772 56.048 -0.007 0.000 1.147 147 H CB 0.047 29.791 29.762 -0.030 0.000 1.365 147 H HN -0.013 nan 8.280 nan 0.000 0.589 148 L N 1.817 123.072 121.223 0.053 0.000 2.455 148 L HA 0.078 4.418 4.340 0.000 0.000 0.272 148 L C 0.884 177.813 176.870 0.097 0.000 1.174 148 L CA -0.144 54.705 54.840 0.014 0.000 0.869 148 L CB 0.520 42.634 42.059 0.091 0.000 1.130 148 L HN 0.256 nan 8.230 nan 0.000 0.474 149 R N 1.916 122.477 120.500 0.100 0.000 2.756 149 R HA -0.041 4.299 4.340 0.000 0.000 0.264 149 R C 0.135 176.503 176.300 0.113 0.000 1.026 149 R CA -0.145 56.020 56.100 0.109 0.000 1.121 149 R CB 0.419 30.787 30.300 0.113 0.000 0.999 149 R HN 0.405 nan 8.270 nan 0.000 0.449 150 E N 3.263 123.526 120.200 0.104 0.000 2.257 150 E HA 0.051 4.401 4.350 0.000 0.000 0.278 150 E C -0.559 176.105 176.600 0.107 0.000 1.049 150 E CA 0.166 56.635 56.400 0.114 0.000 0.876 150 E CB 0.614 30.375 29.700 0.102 0.000 1.035 150 E HN 0.383 nan 8.360 nan 0.000 0.419 151 M N 1.730 121.390 119.600 0.100 0.000 2.359 151 M HA 0.475 4.955 4.480 0.000 0.000 0.322 151 M C 0.428 176.761 176.300 0.054 0.000 1.166 151 M CA -0.712 54.614 55.300 0.043 0.000 1.067 151 M CB 1.354 33.943 32.600 -0.018 0.000 1.523 151 M HN 0.401 nan 8.290 nan 0.000 0.467 152 A N 0.777 123.620 122.820 0.038 0.000 2.332 152 A HA 0.444 4.764 4.320 0.000 0.000 0.258 152 A C -0.596 176.985 177.584 -0.004 0.000 1.087 152 A CA -0.361 51.740 52.037 0.107 0.000 0.802 152 A CB 0.159 19.198 19.000 0.065 0.000 1.042 152 A HN 0.845 nan 8.150 nan 0.000 0.489 153 H N 0.124 119.205 119.070 0.020 0.000 2.710 153 H HA 0.397 4.953 4.556 0.000 0.000 0.361 153 H C -2.334 173.001 175.328 0.013 0.000 1.175 153 H CA -1.716 54.345 56.048 0.022 0.000 1.206 153 H CB 1.139 30.914 29.762 0.022 0.000 1.750 153 H HN 0.469 nan 8.280 nan 0.000 0.553 154 P HA 0.106 nan 4.420 nan 0.000 0.271 154 P C -0.808 176.514 177.300 0.037 0.000 1.233 154 P CA -0.247 62.934 63.100 0.135 0.000 0.789 154 P CB 0.808 32.571 31.700 0.105 0.000 0.951 155 L N 1.244 122.493 121.223 0.043 0.000 2.401 155 L HA 0.607 4.947 4.340 0.000 0.000 0.266 155 L C -1.347 175.570 176.870 0.078 0.000 0.991 155 L CA -0.650 54.173 54.840 -0.029 0.000 0.818 155 L CB 1.429 43.397 42.059 -0.152 0.000 1.321 155 L HN 0.210 nan 8.230 nan 0.000 0.413 156 I N 4.043 124.626 120.570 0.021 0.000 2.410 156 I HA 0.317 4.487 4.170 0.000 0.000 0.286 156 I C -1.345 174.771 176.117 -0.001 0.000 1.009 156 I CA -0.310 61.018 61.300 0.047 0.000 1.111 156 I CB 1.779 39.734 38.000 -0.075 0.000 1.262 156 I HN 0.440 nan 8.210 nan 0.000 0.443 157 F N 7.918 127.810 119.950 -0.097 0.000 2.426 157 F HA 0.624 5.151 4.527 0.000 0.000 0.348 157 F C -0.595 174.995 175.800 -0.351 0.000 1.124 157 F CA -0.487 57.382 58.000 -0.219 0.000 1.008 157 F CB 0.901 39.774 39.000 -0.211 0.000 1.139 157 F HN 0.213 nan 8.300 nan 0.000 0.452 158 I N 5.268 125.534 120.570 -0.506 0.000 2.382 158 I HA 0.189 4.359 4.170 0.000 0.000 0.286 158 I C -0.934 174.975 176.117 -0.346 0.000 1.002 158 I CA -0.812 60.309 61.300 -0.298 0.000 1.135 158 I CB 1.441 39.331 38.000 -0.183 0.000 1.288 158 I HN 0.433 nan 8.210 nan 0.000 0.448 159 D N 5.576 125.859 120.400 -0.195 0.000 2.336 159 D HA 0.111 4.751 4.640 0.000 0.000 0.249 159 D C -0.033 176.217 176.300 -0.082 0.000 1.213 159 D CA 0.376 54.328 54.000 -0.079 0.000 0.870 159 D CB 0.779 41.648 40.800 0.115 0.000 1.076 159 D HN 0.405 nan 8.370 nan 0.000 0.483 160 D N 2.623 122.888 120.400 -0.224 0.000 2.535 160 D HA 0.207 4.847 4.640 0.000 0.000 0.229 160 D C 0.557 176.479 176.300 -0.630 0.000 1.238 160 D CA -0.018 53.772 54.000 -0.349 0.000 0.824 160 D CB 1.148 41.888 40.800 -0.100 0.000 1.045 160 D HN 0.454 nan 8.370 nan 0.000 0.500 161 A N -0.227 122.220 122.820 -0.621 0.000 2.138 161 A HA 0.061 4.381 4.320 0.000 0.000 0.203 161 A C 0.617 178.069 177.584 -0.221 0.000 1.286 161 A CA 0.237 52.069 52.037 -0.341 0.000 0.929 161 A CB -0.021 18.936 19.000 -0.071 0.000 0.975 161 A HN 0.277 nan 8.150 nan 0.000 0.480 162 H N -1.405 117.771 119.070 0.177 0.000 2.899 162 H HA -0.177 4.379 4.556 0.000 0.000 0.282 162 H C 0.299 175.836 175.328 0.348 0.000 1.198 162 H CA 0.656 56.864 56.048 0.267 0.000 1.140 162 H CB -2.279 27.570 29.762 0.144 0.000 1.317 162 H HN 0.872 nan 8.280 nan 0.000 0.375 163 A N 0.586 123.602 122.820 0.327 0.000 2.330 163 A HA 0.505 4.825 4.320 0.000 0.000 0.327 163 A C 1.135 178.877 177.584 0.264 0.000 1.155 163 A CA 0.078 52.281 52.037 0.277 0.000 0.803 163 A CB 0.979 20.095 19.000 0.192 0.000 1.208 163 A HN 0.485 nan 8.150 nan 0.000 0.477 164 N N 1.469 120.308 118.700 0.232 0.000 2.727 164 N HA -0.194 4.546 4.740 0.000 0.000 0.249 164 N C 0.540 176.182 175.510 0.219 0.000 1.048 164 N CA 0.878 54.050 53.050 0.203 0.000 0.714 164 N CB -0.361 38.233 38.487 0.179 0.000 0.959 164 N HN 0.698 nan 8.380 nan 0.000 0.544 165 T N -0.718 113.975 114.554 0.232 0.000 2.904 165 T HA -0.040 4.310 4.350 0.000 0.000 0.267 165 T C 1.217 175.929 174.700 0.019 0.000 1.059 165 T CA 1.134 63.356 62.100 0.203 0.000 1.137 165 T CB -0.167 68.904 68.868 0.338 0.000 0.879 165 T HN 0.371 nan 8.240 nan 0.000 0.467 166 F N 1.436 121.456 119.950 0.117 0.000 2.416 166 F HA 0.126 4.654 4.527 0.000 0.000 0.296 166 F C 2.256 178.099 175.800 0.072 0.000 1.099 166 F CA 0.185 58.215 58.000 0.050 0.000 1.427 166 F CB -0.131 38.897 39.000 0.048 0.000 1.079 166 F HN 0.039 nan 8.300 nan 0.000 0.536 167 N N 0.546 119.386 118.700 0.232 0.000 2.244 167 N HA -0.098 4.642 4.740 0.000 0.000 0.183 167 N C 1.869 177.484 175.510 0.176 0.000 1.016 167 N CA 1.159 54.318 53.050 0.181 0.000 0.866 167 N CB -0.294 38.283 38.487 0.151 0.000 0.980 167 N HN 0.276 nan 8.380 nan 0.000 0.430 168 I N 0.197 120.852 120.570 0.142 0.000 2.500 168 I HA -0.118 4.052 4.170 0.000 0.000 0.252 168 I C 2.256 178.414 176.117 0.068 0.000 1.142 168 I CA 0.564 61.912 61.300 0.079 0.000 1.451 168 I CB -0.046 38.005 38.000 0.086 0.000 1.093 168 I HN 0.093 nan 8.210 nan 0.000 0.430 169 M N 0.698 120.237 119.600 -0.103 0.000 2.200 169 M HA -0.186 4.294 4.480 0.000 0.000 0.265 169 M C 2.350 178.547 176.300 -0.172 0.000 1.066 169 M CA 1.604 56.519 55.300 -0.642 0.000 1.127 169 M CB -0.101 31.872 32.600 -1.044 0.000 1.379 169 M HN -0.010 nan 8.290 nan 0.000 0.420 170 K N -0.280 120.218 120.400 0.163 0.000 2.026 170 K HA -0.255 4.065 4.320 0.000 0.000 0.208 170 K C 1.901 178.568 176.600 0.111 0.000 1.048 170 K CA 1.999 58.424 56.287 0.230 0.000 0.929 170 K CB -0.824 31.787 32.500 0.186 0.000 0.713 170 K HN 0.637 nan 8.250 nan 0.000 0.439 171 W N 1.466 122.752 121.300 -0.024 0.000 2.363 171 W HA -0.146 4.514 4.660 0.000 0.000 0.296 171 W C 1.990 178.481 176.519 -0.048 0.000 1.212 171 W CA 2.387 59.741 57.345 0.015 0.000 1.260 171 W CB -0.235 29.247 29.460 0.038 0.000 1.131 171 W HN 0.216 nan 8.180 nan 0.000 0.530 172 A N -0.159 122.684 122.820 0.039 0.000 1.902 172 A HA -0.179 4.141 4.320 0.000 0.000 0.217 172 A C 2.019 179.436 177.584 -0.279 0.000 1.181 172 A CA 2.115 54.025 52.037 -0.213 0.000 0.623 172 A CB -1.240 17.680 19.000 -0.133 0.000 0.818 172 A HN 0.198 nan 8.150 nan 0.000 0.443 173 V N 0.415 120.216 119.914 -0.190 0.000 2.343 173 V HA -0.192 3.928 4.120 0.000 0.000 0.247 173 V C 1.769 177.718 176.094 -0.242 0.000 1.051 173 V CA 2.366 64.576 62.300 -0.150 0.000 1.036 173 V CB -0.530 31.269 31.823 -0.040 0.000 0.654 173 V HN 0.510 nan 8.190 nan 0.000 0.451 174 D N -2.148 118.031 120.400 -0.368 0.000 2.354 174 D HA 0.018 4.658 4.640 0.000 0.000 0.209 174 D C 1.482 177.330 176.300 -0.754 0.000 1.015 174 D CA 0.675 54.357 54.000 -0.530 0.000 0.867 174 D CB 0.127 40.566 40.800 -0.601 0.000 0.933 174 D HN 0.500 nan 8.370 nan 0.000 0.520 175 H N -1.296 117.443 119.070 -0.551 0.000 3.398 175 H HA 0.206 4.762 4.556 0.000 0.000 0.260 175 H C 0.983 175.993 175.328 -0.530 0.000 1.189 175 H CA -0.006 55.663 56.048 -0.633 0.000 1.145 175 H CB 1.629 30.740 29.762 -1.086 0.000 1.599 175 H HN 0.035 nan 8.280 nan 0.000 0.615 176 L N -0.464 120.554 121.223 -0.341 0.000 2.195 176 L HA 0.277 4.617 4.340 0.000 0.000 0.222 176 L C -0.576 176.322 176.870 0.046 0.000 1.132 176 L CA 0.551 55.303 54.840 -0.147 0.000 1.159 176 L CB 0.107 42.015 42.059 -0.251 0.000 2.382 176 L HN -0.099 nan 8.230 nan 0.000 0.523 177 L N 2.365 123.571 121.223 -0.029 0.000 2.361 177 L HA 0.243 4.583 4.340 0.000 0.000 0.278 177 L C 0.159 177.047 176.870 0.031 0.000 1.113 177 L CA 0.222 55.096 54.840 0.057 0.000 0.849 177 L CB 0.554 42.628 42.059 0.024 0.000 1.155 177 L HN 0.242 nan 8.230 nan 0.000 0.452 178 E N 1.918 122.169 120.200 0.085 0.000 2.267 178 E HA 0.180 4.530 4.350 0.000 0.000 0.258 178 E C -0.530 176.074 176.600 0.007 0.000 1.074 178 E CA -0.862 55.526 56.400 -0.020 0.000 0.915 178 E CB 1.298 30.913 29.700 -0.142 0.000 1.186 178 E HN 0.490 nan 8.360 nan 0.000 0.439 179 E N -0.307 119.877 120.200 -0.026 0.000 2.417 179 E HA 0.074 4.424 4.350 0.000 0.000 0.261 179 E C 0.483 177.081 176.600 -0.004 0.000 1.000 179 E CA 1.028 57.414 56.400 -0.023 0.000 0.919 179 E CB 0.016 29.696 29.700 -0.032 0.000 0.955 179 E HN 0.685 nan 8.360 nan 0.000 0.455 180 G N 4.005 112.791 108.800 -0.023 0.000 2.254 180 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 180 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 180 G C -0.276 174.615 174.900 -0.016 0.000 1.003 180 G CA 0.031 45.121 45.100 -0.018 0.000 0.622 180 G HN 0.642 nan 8.290 nan 0.000 0.507 181 D N 0.347 120.770 120.400 0.038 0.000 2.372 181 D HA 0.542 5.182 4.640 0.000 0.000 0.243 181 D C 0.110 176.446 176.300 0.059 0.000 1.121 181 D CA 0.192 54.269 54.000 0.130 0.000 0.898 181 D CB 0.429 41.331 40.800 0.170 0.000 1.202 181 D HN 0.250 nan 8.370 nan 0.000 0.428 182 Y N 0.264 120.643 120.300 0.131 0.000 2.352 182 Y HA 0.410 4.960 4.550 0.000 0.000 0.326 182 Y C -0.256 175.782 175.900 0.230 0.000 1.166 182 Y CA -0.797 57.400 58.100 0.162 0.000 1.182 182 Y CB 1.069 39.608 38.460 0.132 0.000 1.216 182 Y HN 0.242 nan 8.280 nan 0.000 0.474 183 F N 4.225 124.314 119.950 0.231 0.000 2.513 183 F HA 0.557 5.084 4.527 0.000 0.000 0.358 183 F C -1.220 174.710 175.800 0.216 0.000 1.118 183 F CA -0.712 57.414 58.000 0.210 0.000 1.037 183 F CB 0.342 39.380 39.000 0.063 0.000 1.276 183 F HN 0.289 nan 8.300 nan 0.000 0.446 184 I N 7.175 127.848 120.570 0.171 0.000 2.339 184 I HA 0.329 4.499 4.170 0.000 0.000 0.290 184 I C -0.478 175.734 176.117 0.158 0.000 0.994 184 I CA -0.553 60.871 61.300 0.207 0.000 1.191 184 I CB 1.542 39.664 38.000 0.205 0.000 1.343 184 I HN 0.431 nan 8.210 nan 0.000 0.458 185 I N 6.800 127.514 120.570 0.239 0.000 2.307 185 I HA 0.198 4.368 4.170 0.000 0.000 0.287 185 I C 0.245 176.460 176.117 0.164 0.000 1.054 185 I CA -0.348 61.090 61.300 0.232 0.000 1.218 185 I CB 0.377 38.548 38.000 0.285 0.000 1.398 185 I HN 0.548 nan 8.210 nan 0.000 0.475 186 E N 6.115 126.429 120.200 0.190 0.000 2.354 186 E HA 0.087 4.437 4.350 0.000 0.000 0.269 186 E C -0.080 176.537 176.600 0.028 0.000 1.036 186 E CA -0.257 56.234 56.400 0.152 0.000 0.876 186 E CB 0.848 30.672 29.700 0.208 0.000 1.009 186 E HN 0.591 nan 8.360 nan 0.000 0.416 187 D N 0.675 121.053 120.400 -0.038 0.000 3.031 187 D HA -0.252 4.388 4.640 0.000 0.000 0.180 187 D C 1.306 177.497 176.300 -0.183 0.000 1.571 187 D CA 1.808 55.742 54.000 -0.110 0.000 2.057 187 D CB -0.604 40.086 40.800 -0.184 0.000 1.356 187 D HN 0.433 nan 8.370 nan 0.000 0.442 188 M N -0.117 119.210 119.600 -0.455 0.000 2.388 188 M HA 0.132 4.612 4.480 0.000 0.000 0.265 188 M C 2.551 178.475 176.300 -0.625 0.000 1.088 188 M CA 0.506 55.327 55.300 -0.797 0.000 1.134 188 M CB -0.407 31.211 32.600 -1.636 0.000 1.384 188 M HN 0.107 nan 8.290 nan 0.000 0.447 189 I N 1.084 121.467 120.570 -0.310 0.000 2.163 189 I HA -0.226 3.944 4.170 0.000 0.000 0.243 189 I C -0.651 175.329 176.117 -0.229 0.000 1.085 189 I CA 2.098 63.320 61.300 -0.129 0.000 1.347 189 I CB -1.405 36.654 38.000 0.098 0.000 1.044 189 I HN 0.144 nan 8.210 nan 0.000 0.408 190 P HA -0.193 nan 4.420 nan 0.000 0.215 190 P C 1.327 178.407 177.300 -0.367 0.000 1.153 190 P CA 1.720 64.644 63.100 -0.293 0.000 0.853 190 P CB -0.144 31.312 31.700 -0.407 0.000 0.788 191 Y N -2.615 117.527 120.300 -0.264 0.000 2.220 191 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 191 Y C 2.374 178.163 175.900 -0.185 0.000 1.129 191 Y CA 0.729 58.640 58.100 -0.316 0.000 1.161 191 Y CB -1.013 37.324 38.460 -0.204 0.000 0.997 191 Y HN -0.029 nan 8.280 nan 0.000 0.522 192 W N -1.162 120.122 121.300 -0.027 0.000 2.388 192 W HA -0.224 4.436 4.660 0.000 0.000 0.294 192 W C 2.334 178.701 176.519 -0.253 0.000 1.212 192 W CA 0.821 58.126 57.345 -0.066 0.000 1.271 192 W CB -1.440 27.979 29.460 -0.068 0.000 1.126 192 W HN 0.189 nan 8.180 nan 0.000 0.535 193 Y N 1.306 121.376 120.300 -0.382 0.000 2.314 193 Y HA -0.159 4.391 4.550 0.000 0.000 0.293 193 Y C 2.726 178.544 175.900 -0.138 0.000 1.129 193 Y CA 2.187 60.104 58.100 -0.304 0.000 1.201 193 Y CB -0.528 37.748 38.460 -0.305 0.000 0.999 193 Y HN -0.091 nan 8.280 nan 0.000 0.541 194 R N -1.035 119.297 120.500 -0.280 0.000 2.066 194 R HA -0.164 4.176 4.340 0.000 0.000 0.232 194 R C 1.815 177.947 176.300 -0.281 0.000 1.131 194 R CA 2.130 57.998 56.100 -0.387 0.000 0.955 194 R CB -0.723 29.250 30.300 -0.544 0.000 0.851 194 R HN 0.476 nan 8.270 nan 0.000 0.432 195 Y N -1.199 119.100 120.300 -0.001 0.000 2.314 195 Y HA 0.223 4.773 4.550 0.000 0.000 0.294 195 Y C 0.985 176.877 175.900 -0.014 0.000 1.119 195 Y CA 0.052 58.165 58.100 0.021 0.000 1.179 195 Y CB 0.412 38.931 38.460 0.099 0.000 1.025 195 Y HN 0.172 nan 8.280 nan 0.000 0.541 196 A N 0.373 123.266 122.820 0.122 0.000 3.297 196 A HA 0.313 4.633 4.320 0.000 0.000 0.304 196 A C -2.037 175.554 177.584 0.011 0.000 0.963 196 A CA -1.157 50.910 52.037 0.050 0.000 0.935 196 A CB -0.108 18.926 19.000 0.056 0.000 1.093 196 A HN -0.013 nan 8.150 nan 0.000 0.480 197 P HA -0.232 nan 4.420 nan 0.000 0.215 197 P C 1.318 178.641 177.300 0.038 0.000 1.153 197 P CA 1.300 64.269 63.100 -0.217 0.000 0.853 197 P CB 0.337 31.764 31.700 -0.456 0.000 0.788 198 Q N -0.703 119.093 119.800 -0.008 0.000 2.049 198 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 198 Q C 2.511 178.486 176.000 -0.041 0.000 0.971 198 Q CA 0.985 56.789 55.803 0.001 0.000 0.833 198 Q CB -0.558 28.168 28.738 -0.021 0.000 0.896 198 Q HN 0.202 nan 8.270 nan 0.000 0.434 199 L N -0.163 120.991 121.223 -0.116 0.000 2.141 199 L HA -0.172 4.168 4.340 0.000 0.000 0.209 199 L C 2.163 178.761 176.870 -0.455 0.000 1.094 199 L CA 0.914 55.545 54.840 -0.348 0.000 0.763 199 L CB -0.226 41.583 42.059 -0.416 0.000 0.908 199 L HN 0.202 nan 8.230 nan 0.000 0.437 200 F N -0.627 119.168 119.950 -0.259 0.000 2.163 200 F HA -0.173 4.354 4.527 0.000 0.000 0.297 200 F C 2.558 178.370 175.800 0.021 0.000 1.094 200 F CA 1.572 59.511 58.000 -0.102 0.000 1.290 200 F CB -0.273 38.823 39.000 0.160 0.000 1.017 200 F HN -0.097 nan 8.300 nan 0.000 0.483 201 S N -0.001 115.721 115.700 0.038 0.000 2.382 201 S HA -0.235 4.235 4.470 0.000 0.000 0.228 201 S C 1.991 176.539 174.600 -0.088 0.000 1.027 201 S CA 1.379 59.566 58.200 -0.021 0.000 0.991 201 S CB -0.486 62.808 63.200 0.157 0.000 0.823 201 S HN 0.648 nan 8.310 nan 0.000 0.469 202 E N 0.139 120.300 120.200 -0.064 0.000 2.047 202 E HA -0.153 4.197 4.350 0.000 0.000 0.191 202 E C 1.633 178.257 176.600 0.039 0.000 0.987 202 E CA 0.976 57.371 56.400 -0.008 0.000 0.799 202 E CB -0.315 29.396 29.700 0.019 0.000 0.752 202 E HN 0.707 nan 8.360 nan 0.000 0.449 203 Y N 0.695 120.817 120.300 -0.297 0.000 2.114 203 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 203 Y C 2.622 178.362 175.900 -0.266 0.000 1.143 203 Y CA 0.553 58.396 58.100 -0.429 0.000 1.135 203 Y CB -0.020 37.899 38.460 -0.902 0.000 0.980 203 Y HN 0.128 nan 8.280 nan 0.000 0.499 204 L N -0.501 120.601 121.223 -0.201 0.000 2.042 204 L HA -0.223 4.117 4.340 0.000 0.000 0.210 204 L C 2.535 179.485 176.870 0.133 0.000 1.076 204 L CA 1.565 56.394 54.840 -0.018 0.000 0.749 204 L CB -0.909 40.962 42.059 -0.314 0.000 0.893 204 L HN 0.337 nan 8.230 nan 0.000 0.432 205 G N -1.230 107.586 108.800 0.025 0.000 2.470 205 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 205 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 205 G C 1.578 176.493 174.900 0.025 0.000 1.121 205 G CA 0.626 45.744 45.100 0.030 0.000 0.766 205 G HN 0.520 nan 8.290 nan 0.000 0.553 206 A N 0.069 122.891 122.820 0.003 0.000 2.172 206 A HA 0.260 4.580 4.320 0.000 0.000 0.216 206 A C 1.469 178.865 177.584 -0.313 0.000 1.154 206 A CA 0.508 52.439 52.037 -0.177 0.000 0.701 206 A CB -0.354 18.466 19.000 -0.301 0.000 0.789 206 A HN 0.313 nan 8.150 nan 0.000 0.465 207 F N -0.136 119.779 119.950 -0.059 0.000 2.639 207 F HA 0.160 4.687 4.527 0.000 0.000 0.300 207 F C 2.016 177.788 175.800 -0.047 0.000 1.109 207 F CA 0.089 58.056 58.000 -0.054 0.000 1.335 207 F CB 0.040 39.016 39.000 -0.040 0.000 1.014 207 F HN 0.321 nan 8.300 nan 0.000 0.537 208 R N -0.269 120.276 120.500 0.075 0.000 2.148 208 R HA -0.092 4.248 4.340 0.000 0.000 0.227 208 R C 0.831 177.140 176.300 0.014 0.000 1.103 208 R CA 1.690 57.816 56.100 0.042 0.000 0.983 208 R CB -0.469 29.841 30.300 0.016 0.000 0.874 208 R HN 0.122 nan 8.270 nan 0.000 0.451 209 D N 0.801 121.193 120.400 -0.013 0.000 2.289 209 D HA -0.051 4.589 4.640 0.000 0.000 0.207 209 D C 1.937 178.224 176.300 -0.021 0.000 0.966 209 D CA 1.393 55.376 54.000 -0.029 0.000 0.868 209 D CB 0.626 41.393 40.800 -0.056 0.000 0.943 209 D HN 0.340 nan 8.370 nan 0.000 0.514 210 V N -2.263 117.651 119.914 0.001 0.000 2.854 210 V HA 0.260 4.380 4.120 0.000 0.000 0.236 210 V C 1.047 177.157 176.094 0.026 0.000 1.157 210 V CA -0.054 62.249 62.300 0.006 0.000 1.187 210 V CB 0.020 31.846 31.823 0.005 0.000 0.949 210 V HN -0.146 nan 8.190 nan 0.000 0.488 211 L N 2.130 123.397 121.223 0.073 0.000 2.352 211 L HA 0.770 5.110 4.340 0.000 0.000 0.269 211 L C 0.029 176.921 176.870 0.037 0.000 1.034 211 L CA 0.061 54.928 54.840 0.045 0.000 0.806 211 L CB 1.841 43.922 42.059 0.037 0.000 1.244 211 L HN 0.593 nan 8.230 nan 0.000 0.447 212 S N 1.033 116.742 115.700 0.015 0.000 2.618 212 S HA 0.599 5.070 4.470 0.000 0.000 0.277 212 S C -0.825 173.794 174.600 0.032 0.000 1.138 212 S CA -0.921 57.290 58.200 0.019 0.000 0.844 212 S CB 1.838 65.039 63.200 0.001 0.000 1.127 212 S HN 0.594 nan 8.310 nan 0.000 0.474 213 M N 2.478 122.106 119.600 0.046 0.000 2.108 213 M HA 0.334 4.814 4.480 0.000 0.000 0.354 213 M C -0.987 175.353 176.300 0.067 0.000 1.229 213 M CA -0.231 55.112 55.300 0.071 0.000 1.081 213 M CB 0.554 33.197 32.600 0.073 0.000 1.606 213 M HN 0.783 nan 8.290 nan 0.000 0.467 214 D N 5.449 125.916 120.400 0.110 0.000 2.352 214 D HA 0.096 4.736 4.640 0.000 0.000 0.245 214 D C 0.737 177.087 176.300 0.083 0.000 1.224 214 D CA 0.011 54.082 54.000 0.120 0.000 0.879 214 D CB 0.754 41.726 40.800 0.287 0.000 1.057 214 D HN 0.677 nan 8.370 nan 0.000 0.491 215 M N 3.503 123.114 119.600 0.017 0.000 2.562 215 M HA -0.075 4.405 4.480 0.000 0.000 0.257 215 M C 1.608 177.873 176.300 -0.058 0.000 1.099 215 M CA 0.262 55.559 55.300 -0.005 0.000 1.099 215 M CB -0.251 32.342 32.600 -0.012 0.000 1.427 215 M HN 0.383 nan 8.290 nan 0.000 0.489 216 L N -0.977 120.150 121.223 -0.161 0.000 2.217 216 L HA -0.107 4.233 4.340 0.000 0.000 0.211 216 L C 1.421 178.088 176.870 -0.339 0.000 1.107 216 L CA 1.753 56.392 54.840 -0.335 0.000 0.783 216 L CB -0.286 41.415 42.059 -0.596 0.000 0.919 216 L HN 0.240 nan 8.230 nan 0.000 0.442 217 Y N -3.126 117.202 120.300 0.046 0.000 2.426 217 Y HA 0.332 4.882 4.550 0.000 0.000 0.249 217 Y C 2.096 177.997 175.900 0.000 0.000 1.103 217 Y CA 0.144 58.251 58.100 0.012 0.000 1.256 217 Y CB -0.001 38.458 38.460 -0.002 0.000 1.208 217 Y HN 0.081 nan 8.280 nan 0.000 0.519 218 A N 0.208 123.113 122.820 0.142 0.000 2.119 218 A HA -0.023 4.297 4.320 0.000 0.000 0.216 218 A C 1.284 178.900 177.584 0.054 0.000 1.152 218 A CA 0.942 53.039 52.037 0.099 0.000 0.708 218 A CB -0.199 18.857 19.000 0.094 0.000 0.805 218 A HN 0.307 nan 8.150 nan 0.000 0.460 219 N N -0.486 118.239 118.700 0.041 0.000 2.234 219 N HA 0.262 5.002 4.740 0.000 0.000 0.227 219 N C 0.817 176.339 175.510 0.020 0.000 1.151 219 N CA 0.750 53.811 53.050 0.019 0.000 0.865 219 N CB 0.823 39.315 38.487 0.008 0.000 1.066 219 N HN 0.400 nan 8.380 nan 0.000 0.515 220 A N 0.202 123.044 122.820 0.037 0.000 2.308 220 A HA 0.224 4.544 4.320 0.000 0.000 0.217 220 A C 0.775 178.365 177.584 0.010 0.000 1.216 220 A CA 0.095 52.154 52.037 0.037 0.000 0.864 220 A CB 0.309 19.361 19.000 0.088 0.000 0.902 220 A HN 0.138 nan 8.150 nan 0.000 0.499 221 S N -1.279 114.418 115.700 -0.004 0.000 2.542 221 S HA 0.318 4.788 4.470 0.000 0.000 0.276 221 S C 0.613 175.200 174.600 -0.020 0.000 1.148 221 S CA 0.412 58.598 58.200 -0.023 0.000 0.886 221 S CB 0.849 64.021 63.200 -0.047 0.000 1.109 221 S HN 0.779 nan 8.310 nan 0.000 0.458 222 S N 2.913 118.601 115.700 -0.020 0.000 2.481 222 S HA -0.046 4.424 4.470 0.000 0.000 0.231 222 S C 1.369 175.963 174.600 -0.010 0.000 0.996 222 S CA 0.761 58.951 58.200 -0.017 0.000 0.942 222 S CB -0.473 62.720 63.200 -0.012 0.000 0.768 222 S HN 0.768 nan 8.310 nan 0.000 0.520 223 Q N 0.527 120.324 119.800 -0.005 0.000 2.187 223 Q HA 0.260 4.600 4.340 0.000 0.000 0.199 223 Q C 1.696 177.703 176.000 0.012 0.000 0.957 223 Q CA 0.899 56.709 55.803 0.011 0.000 0.857 223 Q CB -0.218 28.532 28.738 0.019 0.000 0.929 223 Q HN 0.557 nan 8.270 nan 0.000 0.453 224 L N 0.596 121.817 121.223 -0.004 0.000 2.592 224 L HA 0.107 4.447 4.340 0.000 0.000 0.227 224 L C 0.255 177.135 176.870 0.016 0.000 1.127 224 L CA -0.463 54.377 54.840 0.001 0.000 0.884 224 L CB -0.036 41.987 42.059 -0.059 0.000 1.065 224 L HN 0.075 nan 8.230 nan 0.000 0.457 225 D N 2.427 122.827 120.400 0.000 0.000 2.819 225 D HA -0.142 4.498 4.640 0.000 0.000 0.236 225 D C 0.545 176.854 176.300 0.015 0.000 1.181 225 D CA 0.621 54.618 54.000 -0.005 0.000 0.855 225 D CB 0.271 41.048 40.800 -0.038 0.000 1.146 225 D HN 0.122 nan 8.370 nan 0.000 0.540 226 R N 1.996 122.517 120.500 0.034 0.000 3.405 226 R HA -0.194 4.146 4.340 0.000 0.000 0.258 226 R C 0.856 177.229 176.300 0.121 0.000 1.030 226 R CA 0.821 56.960 56.100 0.065 0.000 0.691 226 R CB -1.821 28.501 30.300 0.037 0.000 1.093 226 R HN 0.505 nan 8.270 nan 0.000 0.448 227 G N -0.854 108.020 108.800 0.124 0.000 4.385 227 G HA2 0.291 4.251 3.960 0.000 0.000 0.283 227 G HA3 0.291 4.251 3.960 0.000 0.000 0.283 227 G C -0.235 174.776 174.900 0.186 0.000 1.020 227 G CA -0.177 45.024 45.100 0.167 0.000 0.790 227 G HN 0.086 nan 8.290 nan 0.000 0.420 228 V N 3.075 123.099 119.914 0.182 0.000 2.304 228 V HA 0.451 4.571 4.120 0.000 0.000 0.262 228 V C 0.151 176.407 176.094 0.271 0.000 1.061 228 V CA -0.308 62.140 62.300 0.247 0.000 0.872 228 V CB 0.499 32.470 31.823 0.247 0.000 1.077 228 V HN 0.185 nan 8.190 nan 0.000 0.480 229 L N 5.668 127.057 121.223 0.276 0.000 2.331 229 L HA 0.866 5.206 4.340 0.000 0.000 0.268 229 L C 0.127 177.051 176.870 0.090 0.000 1.015 229 L CA -0.991 53.953 54.840 0.174 0.000 0.807 229 L CB 1.759 43.906 42.059 0.146 0.000 1.293 229 L HN 0.691 nan 8.230 nan 0.000 0.451 230 R N -0.252 120.212 120.500 -0.060 0.000 2.709 230 R HA 0.415 4.755 4.340 0.000 0.000 0.270 230 R C -1.158 175.068 176.300 -0.124 0.000 1.038 230 R CA -1.099 54.864 56.100 -0.229 0.000 0.872 230 R CB 1.240 31.095 30.300 -0.742 0.000 1.259 230 R HN 0.332 nan 8.270 nan 0.000 0.473 231 R N 1.612 122.052 120.500 -0.101 0.000 3.710 231 R HA 0.365 4.705 4.340 0.000 0.000 0.201 231 R C -1.393 174.870 176.300 -0.060 0.000 1.641 231 R CA -0.071 55.998 56.100 -0.051 0.000 1.390 231 R CB -0.332 29.953 30.300 -0.025 0.000 1.341 231 R HN 0.458 nan 8.270 nan 0.000 0.728 232 V N 1.340 121.218 119.914 -0.059 0.000 3.012 232 V HA 0.635 4.755 4.120 0.000 0.000 0.307 232 V C -0.525 175.549 176.094 -0.033 0.000 1.166 232 V CA -1.079 61.190 62.300 -0.052 0.000 0.974 232 V CB 2.124 33.903 31.823 -0.073 0.000 1.040 232 V HN 0.618 nan 8.190 nan 0.000 0.428 233 A N 3.061 125.865 122.820 -0.027 0.000 2.388 233 A HA 0.858 5.178 4.320 0.000 0.000 0.257 233 A C 0.663 178.238 177.584 -0.015 0.000 1.095 233 A CA 0.605 52.630 52.037 -0.020 0.000 0.791 233 A CB 0.214 19.202 19.000 -0.020 0.000 1.029 233 A HN 2.610 nan 8.150 nan 0.000 0.489 234 A N 0.000 122.814 122.820 -0.010 0.000 2.254 234 A HA 0.000 4.320 4.320 0.000 0.000 0.244 234 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 234 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486