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 2br3_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 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 0.000 175.333 175.510 -0.296 0.000 1.280 2 N CA 0.000 52.921 53.050 -0.215 0.000 0.885 2 N CB 0.000 38.432 38.487 -0.091 0.000 1.341 3 D N -0.201 120.153 120.400 -0.076 0.000 2.228 3 D HA -0.147 4.493 4.640 0.000 0.000 0.203 3 D C 1.494 177.797 176.300 0.004 0.000 0.988 3 D CA 1.873 55.863 54.000 -0.017 0.000 0.864 3 D CB -0.224 40.622 40.800 0.076 0.000 0.928 3 D HN 0.715 nan 8.370 nan 0.000 0.469 4 Y N 0.009 120.372 120.300 0.104 0.000 2.314 4 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 4 Y C 2.227 178.195 175.900 0.113 0.000 1.129 4 Y CA 1.035 59.258 58.100 0.204 0.000 1.201 4 Y CB -0.990 37.597 38.460 0.213 0.000 0.999 4 Y HN -0.032 nan 8.280 nan 0.000 0.541 5 S N 0.678 116.098 115.700 -0.466 0.000 2.428 5 S HA -0.037 4.433 4.470 0.000 0.000 0.230 5 S C 1.625 176.125 174.600 -0.167 0.000 1.014 5 S CA 0.351 58.398 58.200 -0.255 0.000 0.957 5 S CB -0.308 62.656 63.200 -0.394 0.000 0.784 5 S HN 0.484 nan 8.310 nan 0.000 0.499 6 R N 0.812 121.196 120.500 -0.193 0.000 2.310 6 R HA 0.330 4.670 4.340 0.000 0.000 0.202 6 R C 0.476 176.665 176.300 -0.185 0.000 0.933 6 R CA 0.120 56.126 56.100 -0.157 0.000 1.054 6 R CB -0.315 29.905 30.300 -0.134 0.000 0.985 6 R HN 0.533 nan 8.270 nan 0.000 0.489 7 Q N 0.944 120.570 119.800 -0.290 0.000 2.266 7 Q HA 0.234 4.574 4.340 0.000 0.000 0.261 7 Q C -0.717 174.982 176.000 -0.501 0.000 0.985 7 Q CA -0.524 54.998 55.803 -0.468 0.000 0.873 7 Q CB 1.732 29.977 28.738 -0.823 0.000 1.306 7 Q HN -0.005 nan 8.270 nan 0.000 0.447 8 N N 2.549 121.030 118.700 -0.365 0.000 2.456 8 N HA 0.239 4.979 4.740 0.000 0.000 0.288 8 N C -1.500 173.839 175.510 -0.286 0.000 1.059 8 N CA -0.099 52.803 53.050 -0.247 0.000 0.946 8 N CB 0.601 39.031 38.487 -0.094 0.000 1.150 8 N HN 0.433 nan 8.380 nan 0.000 0.479 9 F N 3.354 123.327 119.950 0.038 0.000 2.361 9 F HA 0.372 4.899 4.527 0.000 0.000 0.364 9 F C 0.544 176.369 175.800 0.040 0.000 1.117 9 F CA -0.939 57.089 58.000 0.045 0.000 1.071 9 F CB 1.157 40.184 39.000 0.045 0.000 1.188 9 F HN 0.222 nan 8.300 nan 0.000 0.464 10 L N 3.460 124.826 121.223 0.239 0.000 2.525 10 L HA -0.015 4.325 4.340 0.000 0.000 0.278 10 L C 0.547 177.487 176.870 0.117 0.000 1.218 10 L CA 0.132 55.064 54.840 0.154 0.000 0.878 10 L CB 0.097 42.271 42.059 0.193 0.000 1.127 10 L HN 0.534 nan 8.230 nan 0.000 0.492 11 D N 2.788 123.199 120.400 0.019 0.000 2.417 11 D HA 0.005 4.645 4.640 0.000 0.000 0.250 11 D C 0.573 176.806 176.300 -0.111 0.000 1.166 11 D CA -0.232 53.749 54.000 -0.030 0.000 0.881 11 D CB 1.326 42.092 40.800 -0.056 0.000 1.164 11 D HN 0.248 nan 8.370 nan 0.000 0.467 12 L N 4.296 125.497 121.223 -0.037 0.000 2.492 12 L HA 0.015 4.355 4.340 0.000 0.000 0.223 12 L C 1.822 178.647 176.870 -0.075 0.000 1.132 12 L CA 0.449 55.300 54.840 0.018 0.000 0.850 12 L CB -0.840 41.289 42.059 0.117 0.000 0.966 12 L HN 0.417 nan 8.230 nan 0.000 0.454 13 N N -0.563 118.069 118.700 -0.114 0.000 2.453 13 N HA -0.105 4.635 4.740 0.000 0.000 0.183 13 N C 1.665 177.071 175.510 -0.173 0.000 1.041 13 N CA 0.549 53.535 53.050 -0.107 0.000 0.900 13 N CB -0.007 38.434 38.487 -0.077 0.000 0.961 13 N HN 0.174 nan 8.380 nan 0.000 0.443 14 L N -0.129 120.881 121.223 -0.355 0.000 2.131 14 L HA -0.050 4.290 4.340 0.000 0.000 0.210 14 L C 1.049 177.690 176.870 -0.381 0.000 1.092 14 L CA 1.284 55.854 54.840 -0.450 0.000 0.759 14 L CB -0.858 40.780 42.059 -0.701 0.000 0.903 14 L HN 0.127 nan 8.230 nan 0.000 0.435 15 F N -1.450 118.503 119.950 0.005 0.000 2.660 15 F HA 0.204 4.732 4.527 0.000 0.000 0.297 15 F C 1.018 176.784 175.800 -0.055 0.000 1.132 15 F CA -0.777 57.218 58.000 -0.009 0.000 1.372 15 F CB -0.155 38.844 39.000 -0.002 0.000 1.003 15 F HN -0.253 nan 8.300 nan 0.000 0.524 16 R N 1.383 121.906 120.500 0.039 0.000 2.446 16 R HA 0.087 4.427 4.340 0.000 0.000 0.325 16 R C 1.092 177.390 176.300 -0.003 0.000 0.997 16 R CA 0.312 56.407 56.100 -0.009 0.000 1.010 16 R CB -0.251 30.029 30.300 -0.034 0.000 0.946 16 R HN 0.585 nan 8.270 nan 0.000 0.422 17 G N 3.320 112.113 108.800 -0.011 0.000 2.225 17 G HA2 -0.269 3.691 3.960 0.000 0.000 0.267 17 G HA3 -0.269 3.691 3.960 0.000 0.000 0.267 17 G C 0.524 175.547 174.900 0.205 0.000 1.024 17 G CA 0.596 45.760 45.100 0.108 0.000 0.784 17 G HN 0.596 nan 8.290 nan 0.000 0.507 18 L N -1.474 119.844 121.223 0.159 0.000 2.713 18 L HA 0.571 4.911 4.340 0.000 0.000 0.223 18 L C 1.470 178.472 176.870 0.219 0.000 1.040 18 L CA 0.498 55.317 54.840 -0.034 0.000 0.894 18 L CB 0.228 42.068 42.059 -0.364 0.000 1.361 18 L HN 1.232 nan 8.230 nan 0.000 0.490 19 G N 1.009 109.974 108.800 0.275 0.000 2.525 19 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 19 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 19 G C -0.093 174.832 174.900 0.043 0.000 1.290 19 G CA -0.081 45.164 45.100 0.241 0.000 0.915 19 G HN 0.247 nan 8.290 nan 0.000 0.548 20 E N -0.624 119.470 120.200 -0.177 0.000 2.400 20 E HA 0.181 4.531 4.350 0.000 0.000 0.195 20 E C 0.026 176.528 176.600 -0.162 0.000 1.012 20 E CA 0.531 56.586 56.400 -0.575 0.000 0.875 20 E CB 0.711 30.068 29.700 -0.573 0.000 0.859 20 E HN 0.350 nan 8.360 nan 0.000 0.498 21 D N 0.396 120.824 120.400 0.046 0.000 2.736 21 D HA 0.112 4.752 4.640 0.000 0.000 0.243 21 D C -2.004 174.390 176.300 0.156 0.000 1.304 21 D CA -2.307 51.754 54.000 0.101 0.000 0.934 21 D CB 1.859 42.714 40.800 0.090 0.000 1.382 21 D HN -0.262 nan 8.370 nan 0.000 0.571 22 P HA 0.048 nan 4.420 nan 0.000 0.222 22 P C 0.304 177.563 177.300 -0.068 0.000 1.147 22 P CA 0.199 63.245 63.100 -0.089 0.000 0.790 22 P CB 0.209 31.642 31.700 -0.444 0.000 0.780 23 A N -0.079 122.708 122.820 -0.055 0.000 2.386 23 A HA 0.198 4.518 4.320 0.000 0.000 0.248 23 A C -0.500 176.967 177.584 -0.196 0.000 1.082 23 A CA -0.322 51.642 52.037 -0.121 0.000 0.789 23 A CB -0.394 18.512 19.000 -0.156 0.000 1.025 23 A HN 0.125 nan 8.150 nan 0.000 0.490 24 Y N 1.137 121.232 120.300 -0.342 0.000 2.304 24 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 24 Y C -0.130 175.412 175.900 -0.596 0.000 1.123 24 Y CA 0.256 58.166 58.100 -0.315 0.000 1.218 24 Y CB 0.559 38.917 38.460 -0.169 0.000 1.207 24 Y HN 0.751 nan 8.280 nan 0.000 0.495 25 H N 5.098 123.660 119.070 -0.846 0.000 2.771 25 H HA 0.378 4.934 4.556 0.000 0.000 0.361 25 H C -2.516 172.187 175.328 -1.042 0.000 1.108 25 H CA -2.218 53.367 56.048 -0.772 0.000 1.201 25 H CB 1.445 30.997 29.762 -0.350 0.000 1.681 25 H HN 0.515 nan 8.280 nan 0.000 0.534 26 P HA 0.067 nan 4.420 nan 0.000 0.271 26 P C -2.357 174.757 177.300 -0.310 0.000 1.216 26 P CA -1.149 61.722 63.100 -0.381 0.000 0.776 26 P CB 0.055 31.681 31.700 -0.123 0.000 0.881 27 P HA 0.075 nan 4.420 nan 0.000 0.269 27 P C -0.812 176.304 177.300 -0.307 0.000 1.209 27 P CA 0.171 63.006 63.100 -0.442 0.000 0.776 27 P CB 0.599 31.681 31.700 -1.030 0.000 0.876 28 V N 3.751 123.554 119.914 -0.186 0.000 2.540 28 V HA 0.163 4.283 4.120 0.000 0.000 0.302 28 V C 0.113 176.198 176.094 -0.015 0.000 1.035 28 V CA -0.940 61.307 62.300 -0.089 0.000 0.873 28 V CB 1.778 33.556 31.823 -0.075 0.000 0.992 28 V HN 0.367 nan 8.190 nan 0.000 0.428 29 L N 4.938 126.174 121.223 0.021 0.000 2.439 29 L HA 0.382 4.722 4.340 0.000 0.000 0.269 29 L C 1.330 178.227 176.870 0.045 0.000 1.179 29 L CA 0.896 55.775 54.840 0.066 0.000 0.828 29 L CB 1.102 43.209 42.059 0.080 0.000 1.106 29 L HN 0.950 nan 8.230 nan 0.000 0.467 30 T N -2.299 112.286 114.554 0.051 0.000 3.182 30 T HA 0.021 4.371 4.350 0.000 0.000 0.244 30 T C 0.835 175.561 174.700 0.043 0.000 0.981 30 T CA 0.326 62.447 62.100 0.036 0.000 1.182 30 T CB -0.075 68.809 68.868 0.028 0.000 1.043 30 T HN 0.506 nan 8.240 nan 0.000 0.424 31 D N 2.911 123.340 120.400 0.048 0.000 2.324 31 D HA 0.044 4.684 4.640 0.000 0.000 0.235 31 D C 0.739 177.090 176.300 0.085 0.000 1.095 31 D CA -0.324 53.708 54.000 0.053 0.000 0.871 31 D CB -0.115 40.708 40.800 0.038 0.000 0.906 31 D HN 0.729 nan 8.370 nan 0.000 0.522 32 R N -1.084 119.478 120.500 0.103 0.000 2.710 32 R HA 0.571 4.911 4.340 0.000 0.000 0.270 32 R C -3.233 173.159 176.300 0.152 0.000 1.021 32 R CA -1.487 54.718 56.100 0.175 0.000 0.889 32 R CB 0.217 30.643 30.300 0.210 0.000 1.243 32 R HN -0.225 nan 8.270 nan 0.000 0.464 33 P HA 0.229 nan 4.420 nan 0.000 0.278 33 P C -0.286 177.113 177.300 0.165 0.000 1.238 33 P CA -0.618 62.553 63.100 0.120 0.000 0.794 33 P CB 1.484 33.214 31.700 0.049 0.000 0.955 34 R N 0.845 121.411 120.500 0.110 0.000 2.115 34 R HA -0.038 4.302 4.340 0.000 0.000 0.230 34 R C -0.136 176.245 176.300 0.136 0.000 1.111 34 R CA 1.050 57.217 56.100 0.111 0.000 0.976 34 R CB 0.143 30.485 30.300 0.071 0.000 0.870 34 R HN 0.513 nan 8.270 nan 0.000 0.445 35 D N 0.196 120.669 120.400 0.122 0.000 2.493 35 D HA -0.002 4.638 4.640 0.000 0.000 0.235 35 D C -0.978 175.413 176.300 0.151 0.000 1.117 35 D CA -0.206 53.869 54.000 0.125 0.000 0.930 35 D CB 0.131 40.972 40.800 0.068 0.000 1.010 35 D HN 0.226 nan 8.370 nan 0.000 0.514 36 W N 4.758 126.078 121.300 0.033 0.000 2.251 36 W HA 0.116 4.776 4.660 0.000 0.000 0.327 36 W C -2.051 174.501 176.519 0.055 0.000 1.361 36 W CA -1.260 56.104 57.345 0.032 0.000 1.234 36 W CB 0.745 30.215 29.460 0.017 0.000 1.212 36 W HN 0.172 nan 8.180 nan 0.000 0.557 37 P HA -0.026 nan 4.420 nan 0.000 0.271 37 P C 0.334 177.723 177.300 0.148 0.000 1.218 37 P CA -0.162 62.900 63.100 -0.064 0.000 0.780 37 P CB 1.312 32.890 31.700 -0.203 0.000 0.901 38 L N 1.954 123.278 121.223 0.167 0.000 2.418 38 L HA -0.036 4.304 4.340 0.000 0.000 0.218 38 L C 1.834 178.835 176.870 0.219 0.000 1.125 38 L CA 1.402 56.390 54.840 0.247 0.000 0.835 38 L CB -1.111 41.042 42.059 0.158 0.000 0.953 38 L HN 0.457 nan 8.230 nan 0.000 0.454 39 D N -0.935 119.548 120.400 0.138 0.000 2.363 39 D HA -0.156 4.484 4.640 0.000 0.000 0.220 39 D C 1.216 177.611 176.300 0.159 0.000 0.994 39 D CA 0.459 54.529 54.000 0.116 0.000 0.890 39 D CB 0.037 40.871 40.800 0.057 0.000 0.906 39 D HN 0.273 nan 8.370 nan 0.000 0.530 40 R N -0.808 119.827 120.500 0.226 0.000 2.690 40 R HA 0.140 4.480 4.340 0.000 0.000 0.419 40 R C 0.569 177.191 176.300 0.537 0.000 1.090 40 R CA -0.559 55.727 56.100 0.310 0.000 1.064 40 R CB -0.272 30.155 30.300 0.211 0.000 1.391 40 R HN 0.110 nan 8.270 nan 0.000 0.586 41 W N 1.303 122.764 121.300 0.268 0.000 2.318 41 W HA -0.276 4.384 4.660 0.000 0.000 0.313 41 W C 1.754 178.328 176.519 0.093 0.000 1.221 41 W CA 2.364 59.839 57.345 0.216 0.000 1.266 41 W CB 0.005 29.536 29.460 0.118 0.000 1.150 41 W HN 0.179 nan 8.180 nan 0.000 0.496 42 A N -0.034 122.907 122.820 0.201 0.000 2.066 42 A HA -0.151 4.169 4.320 0.000 0.000 0.218 42 A C 1.772 179.255 177.584 -0.168 0.000 1.157 42 A CA 1.615 53.580 52.037 -0.120 0.000 0.670 42 A CB -0.724 18.384 19.000 0.181 0.000 0.804 42 A HN 0.520 nan 8.150 nan 0.000 0.453 43 E N 0.152 120.364 120.200 0.021 0.000 2.268 43 E HA 0.078 4.428 4.350 0.000 0.000 0.195 43 E C 0.993 177.495 176.600 -0.165 0.000 0.995 43 E CA 0.186 56.626 56.400 0.067 0.000 0.836 43 E CB -0.212 29.678 29.700 0.318 0.000 0.763 43 E HN 0.635 nan 8.360 nan 0.000 0.491 44 A N 2.898 125.349 122.820 -0.615 0.000 2.483 44 A HA 0.155 4.475 4.320 0.000 0.000 0.238 44 A C -2.008 175.093 177.584 -0.804 0.000 1.070 44 A CA -1.059 50.131 52.037 -1.412 0.000 0.770 44 A CB -0.135 17.740 19.000 -1.875 0.000 1.008 44 A HN -0.029 nan 8.150 nan 0.000 0.497 45 P HA 0.307 nan 4.420 nan 0.000 0.277 45 P C -0.140 176.946 177.300 -0.357 0.000 1.240 45 P CA -0.384 62.480 63.100 -0.395 0.000 0.798 45 P CB 0.877 32.407 31.700 -0.283 0.000 0.979 46 R N 0.460 120.806 120.500 -0.258 0.000 2.334 46 R HA 0.097 4.437 4.340 0.000 0.000 0.212 46 R C 0.748 176.947 176.300 -0.168 0.000 0.897 46 R CA 0.133 56.101 56.100 -0.220 0.000 1.056 46 R CB 0.033 30.220 30.300 -0.189 0.000 1.046 46 R HN 0.659 nan 8.270 nan 0.000 0.513 47 D N 0.244 120.549 120.400 -0.157 0.000 2.414 47 D HA -0.054 4.586 4.640 0.000 0.000 0.251 47 D C 1.221 177.420 176.300 -0.168 0.000 1.252 47 D CA -0.505 53.409 54.000 -0.142 0.000 0.999 47 D CB 1.210 41.938 40.800 -0.121 0.000 1.093 47 D HN -0.209 nan 8.370 nan 0.000 0.515 48 L N -0.005 121.090 121.223 -0.214 0.000 2.027 48 L HA 0.085 4.425 4.340 0.000 0.000 0.206 48 L C 1.939 178.610 176.870 -0.331 0.000 1.074 48 L CA 2.661 57.298 54.840 -0.338 0.000 0.745 48 L CB -0.951 40.795 42.059 -0.522 0.000 0.898 48 L HN 0.955 nan 8.230 nan 0.000 0.433 49 G N -3.037 105.619 108.800 -0.240 0.000 2.184 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.206 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.206 49 G C 0.027 174.974 174.900 0.078 0.000 0.995 49 G CA 0.098 45.167 45.100 -0.050 0.000 0.651 49 G HN 0.665 nan 8.290 nan 0.000 0.511 50 Y N -1.739 118.547 120.300 -0.022 0.000 2.741 50 Y HA 0.761 5.311 4.550 0.000 0.000 0.339 50 Y C 0.003 175.894 175.900 -0.016 0.000 1.226 50 Y CA -0.941 57.147 58.100 -0.019 0.000 1.072 50 Y CB 0.435 38.881 38.460 -0.023 0.000 1.331 50 Y HN 0.605 nan 8.280 nan 0.000 0.453 51 S N 1.407 117.234 115.700 0.212 0.000 2.563 51 S HA 0.001 4.471 4.470 0.000 0.000 0.294 51 S C 0.683 175.359 174.600 0.127 0.000 1.279 51 S CA 0.394 58.676 58.200 0.137 0.000 1.069 51 S CB -0.019 63.280 63.200 0.165 0.000 0.828 51 S HN 0.835 nan 8.310 nan 0.000 0.497 52 D N 5.032 125.455 120.400 0.037 0.000 2.325 52 D HA -0.069 4.571 4.640 0.000 0.000 0.225 52 D C 1.236 177.568 176.300 0.055 0.000 1.096 52 D CA -0.110 53.889 54.000 -0.003 0.000 0.844 52 D CB -0.338 40.441 40.800 -0.035 0.000 0.925 52 D HN 0.651 nan 8.370 nan 0.000 0.513 53 F N 1.614 121.560 119.950 -0.006 0.000 1.988 53 F HA -0.127 4.400 4.527 0.000 0.000 0.296 53 F C 0.800 176.604 175.800 0.007 0.000 1.178 53 F CA 1.268 59.272 58.000 0.005 0.000 1.174 53 F CB 0.068 39.073 39.000 0.009 0.000 0.963 53 F HN -0.043 nan 8.300 nan 0.000 0.489 54 S N 0.991 116.154 115.700 -0.894 0.000 2.293 54 S HA 0.343 4.813 4.470 0.000 0.000 0.154 54 S C -2.231 172.115 174.600 -0.424 0.000 1.602 54 S CA -0.970 56.748 58.200 -0.803 0.000 1.260 54 S CB 0.774 63.253 63.200 -1.201 0.000 1.270 54 S HN 0.285 nan 8.310 nan 0.000 0.416 55 P HA 0.273 nan 4.420 nan 0.000 0.259 55 P C -0.742 176.361 177.300 -0.329 0.000 1.530 55 P CA -0.196 62.723 63.100 -0.302 0.000 1.022 55 P CB -0.305 31.273 31.700 -0.203 0.000 1.514 56 Y N 1.272 121.569 120.300 -0.005 0.000 2.352 56 Y HA 0.450 5.000 4.550 0.000 0.000 0.326 56 Y C 1.148 176.997 175.900 -0.085 0.000 1.166 56 Y CA -0.609 57.465 58.100 -0.042 0.000 1.182 56 Y CB 1.448 39.848 38.460 -0.099 0.000 1.216 56 Y HN -0.001 nan 8.280 nan 0.000 0.474 57 Q N 1.420 121.229 119.800 0.016 0.000 2.511 57 Q HA 0.395 4.735 4.340 0.000 0.000 0.289 57 Q C -1.945 174.063 176.000 0.013 0.000 1.021 57 Q CA -1.059 54.638 55.803 -0.177 0.000 0.785 57 Q CB 2.615 30.879 28.738 -0.790 0.000 1.472 57 Q HN 0.817 nan 8.270 nan 0.000 0.411 58 W N 2.948 124.118 121.300 -0.215 0.000 2.543 58 W HA 0.395 5.055 4.660 0.000 0.000 0.318 58 W C -0.745 175.713 176.519 -0.101 0.000 1.002 58 W CA -0.712 56.572 57.345 -0.103 0.000 1.302 58 W CB 1.006 30.458 29.460 -0.015 0.000 1.299 58 W HN 0.950 nan 8.180 nan 0.000 0.424 59 R N 3.464 123.632 120.500 -0.554 0.000 3.336 59 R HA -0.210 4.130 4.340 0.000 0.000 0.260 59 R C 0.886 177.033 176.300 -0.256 0.000 1.032 59 R CA 1.179 57.005 56.100 -0.457 0.000 0.693 59 R CB -1.920 28.064 30.300 -0.527 0.000 1.134 59 R HN 1.042 nan 8.270 nan 0.000 0.433 60 G N -0.719 107.910 108.800 -0.284 0.000 2.184 60 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 60 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 60 G C 0.165 174.969 174.900 -0.159 0.000 0.975 60 G CA 0.509 45.482 45.100 -0.211 0.000 0.642 60 G HN 0.303 nan 8.290 nan 0.000 0.536 61 L N 0.304 121.434 121.223 -0.155 0.000 2.325 61 L HA 0.590 4.930 4.340 0.000 0.000 0.278 61 L C 1.154 177.977 176.870 -0.078 0.000 1.023 61 L CA -1.191 53.619 54.840 -0.050 0.000 0.811 61 L CB 1.233 43.313 42.059 0.036 0.000 1.249 61 L HN 0.045 nan 8.230 nan 0.000 0.431 62 R N 2.425 122.935 120.500 0.015 0.000 2.643 62 R HA 0.374 4.714 4.340 0.000 0.000 0.270 62 R C -0.637 175.686 176.300 0.040 0.000 1.061 62 R CA -0.144 55.992 56.100 0.061 0.000 1.107 62 R CB 0.600 30.992 30.300 0.154 0.000 0.999 62 R HN 0.420 nan 8.270 nan 0.000 0.460 63 M N 3.819 123.430 119.600 0.017 0.000 2.190 63 M HA 0.184 4.664 4.480 0.000 0.000 0.312 63 M C 0.534 176.811 176.300 -0.038 0.000 0.990 63 M CA -0.281 54.989 55.300 -0.051 0.000 0.927 63 M CB 1.911 34.427 32.600 -0.140 0.000 1.571 63 M HN 0.583 nan 8.290 nan 0.000 0.427 64 L N 1.397 122.590 121.223 -0.051 0.000 2.418 64 L HA 0.069 4.409 4.340 0.000 0.000 0.218 64 L C 0.593 177.413 176.870 -0.083 0.000 1.125 64 L CA 0.649 55.459 54.840 -0.050 0.000 0.835 64 L CB -0.118 41.937 42.059 -0.007 0.000 0.953 64 L HN 0.529 nan 8.230 nan 0.000 0.454 65 K N 1.816 122.111 120.400 -0.174 0.000 2.262 65 K HA 0.174 4.494 4.320 0.000 0.000 0.282 65 K C -0.599 175.809 176.600 -0.320 0.000 1.066 65 K CA -0.577 55.575 56.287 -0.225 0.000 0.901 65 K CB 0.942 33.247 32.500 -0.326 0.000 1.089 65 K HN 0.009 nan 8.250 nan 0.000 0.476 66 D N 2.718 122.948 120.400 -0.284 0.000 2.377 66 D HA 0.073 4.713 4.640 0.000 0.000 0.245 66 D C -1.896 174.069 176.300 -0.559 0.000 1.196 66 D CA -1.967 51.708 54.000 -0.542 0.000 0.962 66 D CB 0.278 40.873 40.800 -0.341 0.000 1.127 66 D HN 0.073 nan 8.370 nan 0.000 0.471 67 P HA -0.148 nan 4.420 nan 0.000 0.217 67 P C 0.623 177.769 177.300 -0.256 0.000 1.148 67 P CA 1.272 64.112 63.100 -0.433 0.000 0.828 67 P CB 0.112 31.589 31.700 -0.373 0.000 0.783 68 D N -1.353 118.918 120.400 -0.214 0.000 2.097 68 D HA -0.094 4.546 4.640 0.000 0.000 0.197 68 D C 1.736 177.970 176.300 -0.111 0.000 0.984 68 D CA 1.435 55.360 54.000 -0.124 0.000 0.826 68 D CB -0.597 40.149 40.800 -0.090 0.000 0.973 68 D HN 0.154 nan 8.370 nan 0.000 0.460 69 T N 1.606 116.081 114.554 -0.132 0.000 2.737 69 T HA -0.194 4.156 4.350 0.000 0.000 0.269 69 T C 2.023 176.693 174.700 -0.050 0.000 1.040 69 T CA 1.170 63.209 62.100 -0.101 0.000 1.142 69 T CB -0.190 68.635 68.868 -0.071 0.000 0.861 69 T HN 0.242 nan 8.240 nan 0.000 0.456 70 Q N 0.478 120.174 119.800 -0.174 0.000 2.084 70 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 70 Q C 2.776 178.875 176.000 0.165 0.000 0.978 70 Q CA 1.384 57.095 55.803 -0.154 0.000 0.844 70 Q CB -0.339 28.147 28.738 -0.420 0.000 0.898 70 Q HN 0.573 nan 8.270 nan 0.000 0.426 71 A N 0.384 123.229 122.820 0.042 0.000 1.908 71 A HA -0.162 4.158 4.320 0.000 0.000 0.218 71 A C 2.334 179.968 177.584 0.084 0.000 1.181 71 A CA 1.503 53.575 52.037 0.059 0.000 0.627 71 A CB -0.751 18.241 19.000 -0.012 0.000 0.818 71 A HN 0.223 nan 8.150 nan 0.000 0.445 72 V N -1.762 118.153 119.914 0.003 0.000 2.343 72 V HA -0.273 3.847 4.120 0.000 0.000 0.247 72 V C 2.306 178.282 176.094 -0.195 0.000 1.051 72 V CA 1.885 64.120 62.300 -0.108 0.000 1.036 72 V CB -1.000 30.697 31.823 -0.211 0.000 0.654 72 V HN 0.692 nan 8.190 nan 0.000 0.451 73 Y N -0.955 119.352 120.300 0.011 0.000 2.373 73 Y HA -0.168 4.382 4.550 0.000 0.000 0.293 73 Y C 2.687 178.629 175.900 0.069 0.000 1.129 73 Y CA 1.546 59.685 58.100 0.064 0.000 1.226 73 Y CB -0.181 38.469 38.460 0.317 0.000 1.000 73 Y HN 0.341 nan 8.280 nan 0.000 0.549 74 H N 0.783 119.966 119.070 0.188 0.000 2.299 74 H HA -0.156 4.400 4.556 0.000 0.000 0.302 74 H C 1.259 176.637 175.328 0.085 0.000 1.078 74 H CA 2.036 58.133 56.048 0.082 0.000 1.323 74 H CB -0.131 29.666 29.762 0.059 0.000 1.381 74 H HN 0.300 nan 8.280 nan 0.000 0.498 75 D N 0.514 121.105 120.400 0.320 0.000 2.144 75 D HA -0.170 4.470 4.640 0.000 0.000 0.199 75 D C 2.417 178.818 176.300 0.168 0.000 0.984 75 D CA 0.946 55.133 54.000 0.311 0.000 0.834 75 D CB -0.356 40.621 40.800 0.295 0.000 0.955 75 D HN 0.429 nan 8.370 nan 0.000 0.465 76 M N -0.107 119.409 119.600 -0.139 0.000 2.254 76 M HA -0.123 4.357 4.480 0.000 0.000 0.265 76 M C 1.467 177.729 176.300 -0.064 0.000 1.066 76 M CA 0.842 55.971 55.300 -0.285 0.000 1.123 76 M CB 0.171 32.359 32.600 -0.687 0.000 1.388 76 M HN -0.062 nan 8.290 nan 0.000 0.425 77 L N -0.525 120.689 121.223 -0.015 0.000 2.109 77 L HA -0.160 4.180 4.340 0.000 0.000 0.207 77 L C 2.126 179.020 176.870 0.041 0.000 1.086 77 L CA 1.602 56.435 54.840 -0.012 0.000 0.760 77 L CB -1.203 40.816 42.059 -0.066 0.000 0.910 77 L HN 0.562 nan 8.230 nan 0.000 0.437 78 W N 0.491 121.713 121.300 -0.131 0.000 2.467 78 W HA -0.163 4.497 4.660 0.000 0.000 0.275 78 W C 2.152 178.679 176.519 0.013 0.000 1.239 78 W CA 1.434 58.736 57.345 -0.071 0.000 1.266 78 W CB 0.348 29.790 29.460 -0.031 0.000 1.112 78 W HN 0.385 nan 8.180 nan 0.000 0.576 79 E N 0.303 120.552 120.200 0.082 0.000 2.060 79 E HA -0.171 4.179 4.350 0.000 0.000 0.189 79 E C 2.367 178.966 176.600 -0.002 0.000 0.974 79 E CA 0.704 57.128 56.400 0.041 0.000 0.808 79 E CB -0.570 29.253 29.700 0.205 0.000 0.768 79 E HN 0.172 nan 8.360 nan 0.000 0.453 80 L N 0.623 121.874 121.223 0.047 0.000 2.249 80 L HA 0.129 4.469 4.340 0.000 0.000 0.207 80 L C 0.188 177.061 176.870 0.005 0.000 1.090 80 L CA 0.614 55.496 54.840 0.072 0.000 0.802 80 L CB -0.009 42.140 42.059 0.151 0.000 0.947 80 L HN 0.196 nan 8.230 nan 0.000 0.453 81 R N 0.060 120.533 120.500 -0.045 0.000 3.146 81 R HA -0.120 4.220 4.340 0.000 0.000 0.250 81 R C -2.281 174.002 176.300 -0.029 0.000 0.912 81 R CA -0.016 56.042 56.100 -0.070 0.000 0.633 81 R CB -1.889 28.338 30.300 -0.122 0.000 1.180 81 R HN 0.339 nan 8.270 nan 0.000 0.464 82 P HA 0.029 nan 4.420 nan 0.000 0.271 82 P C 0.293 177.579 177.300 -0.023 0.000 1.216 82 P CA -0.205 62.894 63.100 -0.001 0.000 0.776 82 P CB 0.719 32.411 31.700 -0.013 0.000 0.881 83 R N 0.848 121.340 120.500 -0.013 0.000 2.153 83 R HA 0.113 4.453 4.340 0.000 0.000 0.218 83 R C 0.475 176.745 176.300 -0.050 0.000 1.072 83 R CA 0.970 57.052 56.100 -0.029 0.000 0.990 83 R CB -0.457 29.830 30.300 -0.021 0.000 0.889 83 R HN 0.508 nan 8.270 nan 0.000 0.452 84 T N 0.676 115.194 114.554 -0.060 0.000 2.912 84 T HA 0.582 4.932 4.350 0.000 0.000 0.299 84 T C -0.315 174.326 174.700 -0.098 0.000 1.052 84 T CA -0.479 61.576 62.100 -0.074 0.000 0.996 84 T CB 2.363 71.185 68.868 -0.076 0.000 1.070 84 T HN -0.109 nan 8.240 nan 0.000 0.465 85 I N 2.457 122.931 120.570 -0.160 0.000 2.439 85 I HA 0.426 4.596 4.170 0.000 0.000 0.285 85 I C -0.699 175.264 176.117 -0.256 0.000 1.021 85 I CA -1.005 60.123 61.300 -0.286 0.000 1.091 85 I CB 1.830 39.497 38.000 -0.556 0.000 1.242 85 I HN 0.275 nan 8.210 nan 0.000 0.439 86 V N 5.845 125.621 119.914 -0.229 0.000 2.370 86 V HA 0.327 4.447 4.120 0.000 0.000 0.279 86 V C 0.116 175.946 176.094 -0.441 0.000 1.029 86 V CA -0.558 61.586 62.300 -0.260 0.000 0.870 86 V CB 1.573 33.302 31.823 -0.157 0.000 0.984 86 V HN 0.584 nan 8.190 nan 0.000 0.451 87 E N 4.239 124.243 120.200 -0.326 0.000 2.133 87 E HA 0.379 4.729 4.350 0.000 0.000 0.274 87 E C -1.011 175.432 176.600 -0.261 0.000 0.930 87 E CA -0.472 55.760 56.400 -0.280 0.000 0.770 87 E CB 2.179 31.809 29.700 -0.116 0.000 1.104 87 E HN 0.528 nan 8.360 nan 0.000 0.403 88 L N 3.102 124.135 121.223 -0.317 0.000 2.259 88 L HA 0.426 4.766 4.340 0.000 0.000 0.288 88 L C 0.069 176.875 176.870 -0.106 0.000 1.051 88 L CA 0.111 54.837 54.840 -0.191 0.000 0.824 88 L CB 0.423 42.371 42.059 -0.185 0.000 1.206 88 L HN 0.725 nan 8.230 nan 0.000 0.429 89 G N 3.215 111.987 108.800 -0.047 0.000 3.190 89 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 89 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 89 G C -0.363 174.551 174.900 0.024 0.000 1.033 89 G CA -0.404 44.692 45.100 -0.007 0.000 0.797 89 G HN 0.439 nan 8.290 nan 0.000 0.567 90 V N 3.384 123.340 119.914 0.070 0.000 2.948 90 V HA 0.312 4.432 4.120 0.000 0.000 0.234 90 V C 1.468 177.669 176.094 0.178 0.000 1.205 90 V CA 2.138 64.491 62.300 0.088 0.000 1.234 90 V CB -0.885 30.970 31.823 0.052 0.000 1.020 90 V HN 1.812 nan 8.190 nan 0.000 0.491 91 Y N 2.134 122.454 120.300 0.033 0.000 2.852 91 Y HA -0.484 4.066 4.550 0.000 0.000 0.469 91 Y C 1.756 177.682 175.900 0.044 0.000 1.168 91 Y CA 2.332 60.460 58.100 0.048 0.000 2.632 91 Y CB -1.509 36.986 38.460 0.060 0.000 1.196 91 Y HN 0.501 nan 8.280 nan 0.000 0.624 92 N N 1.963 120.501 118.700 -0.270 0.000 2.373 92 N HA 0.201 4.941 4.740 0.000 0.000 0.181 92 N C 1.496 176.960 175.510 -0.077 0.000 1.082 92 N CA 1.607 54.477 53.050 -0.301 0.000 0.885 92 N CB 0.620 38.908 38.487 -0.331 0.000 0.977 92 N HN 1.556 nan 8.380 nan 0.000 0.462 93 G N -0.641 108.164 108.800 0.008 0.000 2.175 93 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 93 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 93 G C 1.011 175.950 174.900 0.066 0.000 0.982 93 G CA 0.452 45.575 45.100 0.039 0.000 0.641 93 G HN 0.644 nan 8.290 nan 0.000 0.527 94 G N 0.763 109.601 108.800 0.064 0.000 2.446 94 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 94 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 94 G C 1.961 176.892 174.900 0.051 0.000 1.168 94 G CA 2.200 47.344 45.100 0.073 0.000 0.771 94 G HN 0.962 nan 8.290 nan 0.000 0.551 95 S N 0.517 116.221 115.700 0.006 0.000 2.368 95 S HA -0.057 4.413 4.470 0.000 0.000 0.224 95 S C 2.231 176.906 174.600 0.124 0.000 1.029 95 S CA 0.810 58.982 58.200 -0.047 0.000 0.988 95 S CB -0.261 62.930 63.200 -0.014 0.000 0.838 95 S HN 0.141 nan 8.310 nan 0.000 0.462 96 L N 2.022 123.346 121.223 0.169 0.000 1.970 96 L HA -0.106 4.234 4.340 0.000 0.000 0.212 96 L C 2.754 179.723 176.870 0.166 0.000 1.071 96 L CA 1.938 56.892 54.840 0.190 0.000 0.751 96 L CB -1.585 40.539 42.059 0.108 0.000 0.889 96 L HN 0.323 nan 8.230 nan 0.000 0.432 97 A N -1.691 121.218 122.820 0.148 0.000 1.892 97 A HA -0.312 4.008 4.320 0.000 0.000 0.218 97 A C 2.200 179.888 177.584 0.173 0.000 1.188 97 A CA 1.997 54.144 52.037 0.182 0.000 0.631 97 A CB -1.405 17.743 19.000 0.247 0.000 0.822 97 A HN 0.632 nan 8.150 nan 0.000 0.447 98 W N -0.404 120.779 121.300 -0.194 0.000 2.355 98 W HA -0.168 4.492 4.660 0.000 0.000 0.309 98 W C 1.893 178.143 176.519 -0.447 0.000 1.206 98 W CA 1.886 58.831 57.345 -0.668 0.000 1.284 98 W CB -0.616 28.268 29.460 -0.960 0.000 1.145 98 W HN 0.308 nan 8.180 nan 0.000 0.502 99 F N 0.456 120.262 119.950 -0.239 0.000 2.095 99 F HA -0.267 4.260 4.527 0.000 0.000 0.298 99 F C 2.884 178.491 175.800 -0.322 0.000 1.104 99 F CA 1.848 59.615 58.000 -0.388 0.000 1.232 99 F CB -0.653 38.231 39.000 -0.192 0.000 0.987 99 F HN -0.209 nan 8.300 nan 0.000 0.475 100 R N 0.993 121.506 120.500 0.022 0.000 2.066 100 R HA -0.159 4.181 4.340 0.000 0.000 0.232 100 R C 1.623 177.900 176.300 -0.039 0.000 1.131 100 R CA 2.046 58.145 56.100 -0.002 0.000 0.955 100 R CB -0.893 29.429 30.300 0.036 0.000 0.851 100 R HN 0.191 nan 8.270 nan 0.000 0.432 101 D N 0.740 121.123 120.400 -0.028 0.000 2.144 101 D HA -0.163 4.477 4.640 0.000 0.000 0.199 101 D C 1.892 178.137 176.300 -0.092 0.000 0.984 101 D CA 0.831 54.844 54.000 0.023 0.000 0.834 101 D CB -0.102 40.849 40.800 0.253 0.000 0.955 101 D HN 0.145 nan 8.370 nan 0.000 0.465 102 L N 0.678 121.702 121.223 -0.331 0.000 2.072 102 L HA -0.096 4.244 4.340 0.000 0.000 0.205 102 L C 2.533 179.265 176.870 -0.230 0.000 1.079 102 L CA 1.482 56.077 54.840 -0.409 0.000 0.752 102 L CB -0.891 40.639 42.059 -0.882 0.000 0.906 102 L HN 0.111 nan 8.230 nan 0.000 0.436 103 T N -3.337 111.108 114.554 -0.181 0.000 2.746 103 T HA -0.242 4.108 4.350 0.000 0.000 0.267 103 T C 2.032 176.707 174.700 -0.042 0.000 1.039 103 T CA 1.182 63.228 62.100 -0.091 0.000 1.142 103 T CB -0.406 68.418 68.868 -0.074 0.000 0.866 103 T HN 0.168 nan 8.240 nan 0.000 0.444 104 K N 1.085 121.464 120.400 -0.035 0.000 2.032 104 K HA -0.039 4.281 4.320 0.000 0.000 0.209 104 K C 2.320 178.927 176.600 0.011 0.000 1.048 104 K CA 1.511 57.795 56.287 -0.005 0.000 0.927 104 K CB -0.464 32.039 32.500 0.006 0.000 0.712 104 K HN 0.477 nan 8.250 nan 0.000 0.441 105 I N 0.471 121.044 120.570 0.005 0.000 2.493 105 I HA -0.237 3.933 4.170 0.000 0.000 0.254 105 I C 2.206 178.353 176.117 0.051 0.000 1.160 105 I CA 0.952 62.268 61.300 0.026 0.000 1.445 105 I CB -0.047 37.967 38.000 0.023 0.000 1.086 105 I HN 0.183 nan 8.210 nan 0.000 0.433 106 M N -0.249 119.388 119.600 0.062 0.000 2.556 106 M HA 0.160 4.640 4.480 0.000 0.000 0.245 106 M C 1.373 177.767 176.300 0.157 0.000 1.128 106 M CA 0.666 56.075 55.300 0.182 0.000 1.069 106 M CB 0.286 33.016 32.600 0.216 0.000 1.469 106 M HN 0.403 nan 8.290 nan 0.000 0.494 107 G N 2.089 110.934 108.800 0.075 0.000 2.147 107 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 107 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 107 G C -0.046 174.862 174.900 0.014 0.000 1.005 107 G CA -0.202 44.925 45.100 0.045 0.000 0.713 107 G HN 0.469 nan 8.290 nan 0.000 0.515 108 I N 1.003 121.575 120.570 0.004 0.000 2.325 108 I HA 0.255 4.425 4.170 0.000 0.000 0.291 108 I C 0.199 176.304 176.117 -0.020 0.000 1.019 108 I CA -0.707 60.581 61.300 -0.021 0.000 1.302 108 I CB 1.255 39.235 38.000 -0.034 0.000 1.401 108 I HN 0.098 nan 8.210 nan 0.000 0.485 109 D N 6.583 126.972 120.400 -0.019 0.000 2.338 109 D HA 0.175 4.815 4.640 0.000 0.000 0.255 109 D C -1.153 175.133 176.300 -0.023 0.000 1.237 109 D CA 0.142 54.133 54.000 -0.016 0.000 0.883 109 D CB 0.654 41.447 40.800 -0.011 0.000 1.087 109 D HN 0.499 nan 8.370 nan 0.000 0.485 110 C N 5.454 124.738 119.300 -0.027 0.000 2.701 110 C HA 0.387 4.847 4.460 0.000 0.000 0.336 110 C C -1.217 173.752 174.990 -0.035 0.000 1.123 110 C CA -0.710 58.285 59.018 -0.038 0.000 1.326 110 C CB 1.247 28.955 27.740 -0.053 0.000 1.833 110 C HN 0.568 nan 8.230 nan 0.000 0.473 111 Q N 3.643 123.421 119.800 -0.036 0.000 2.243 111 Q HA 0.530 4.870 4.340 0.000 0.000 0.252 111 Q C -0.570 175.402 176.000 -0.047 0.000 0.909 111 Q CA -0.276 55.510 55.803 -0.028 0.000 0.922 111 Q CB 1.903 30.632 28.738 -0.015 0.000 1.215 111 Q HN 0.631 nan 8.270 nan 0.000 0.427 112 V N 4.246 124.138 119.914 -0.036 0.000 2.417 112 V HA 0.517 4.637 4.120 0.000 0.000 0.291 112 V C 0.036 176.115 176.094 -0.025 0.000 1.024 112 V CA -0.579 61.688 62.300 -0.055 0.000 0.861 112 V CB 1.380 33.191 31.823 -0.020 0.000 0.985 112 V HN 0.599 nan 8.190 nan 0.000 0.436 113 I N 3.598 124.144 120.570 -0.040 0.000 2.436 113 I HA 0.701 4.871 4.170 0.000 0.000 0.289 113 I C 0.501 176.606 176.117 -0.019 0.000 1.010 113 I CA -0.368 60.937 61.300 0.008 0.000 1.098 113 I CB 2.129 40.154 38.000 0.042 0.000 1.266 113 I HN 0.717 nan 8.210 nan 0.000 0.434 114 G N 6.780 115.589 108.800 0.016 0.000 2.461 114 G HA2 0.804 4.764 3.960 0.000 0.000 0.323 114 G HA3 0.804 4.764 3.960 0.000 0.000 0.323 114 G C -0.968 173.943 174.900 0.018 0.000 1.229 114 G CA -0.426 44.672 45.100 -0.003 0.000 0.941 114 G HN 0.470 nan 8.290 nan 0.000 0.477 115 I N 1.839 122.398 120.570 -0.018 0.000 2.465 115 I HA 0.466 4.636 4.170 0.000 0.000 0.291 115 I C -1.140 174.965 176.117 -0.019 0.000 1.014 115 I CA -0.666 60.620 61.300 -0.023 0.000 1.093 115 I CB 2.428 40.370 38.000 -0.096 0.000 1.267 115 I HN 0.292 nan 8.210 nan 0.000 0.431 116 D N 3.995 124.391 120.400 -0.007 0.000 2.654 116 D HA 0.221 4.861 4.640 0.000 0.000 0.231 116 D C 0.312 176.616 176.300 0.006 0.000 1.239 116 D CA -0.572 53.432 54.000 0.008 0.000 0.790 116 D CB 2.839 43.658 40.800 0.032 0.000 1.480 116 D HN 0.380 nan 8.370 nan 0.000 0.442 117 R N 0.536 121.046 120.500 0.016 0.000 2.096 117 R HA -0.131 4.209 4.340 0.000 0.000 0.235 117 R C -0.239 176.073 176.300 0.021 0.000 1.127 117 R CA 1.188 57.298 56.100 0.017 0.000 0.968 117 R CB 0.121 30.439 30.300 0.029 0.000 0.861 117 R HN 0.385 nan 8.270 nan 0.000 0.440 118 D N -0.421 119.999 120.400 0.033 0.000 2.421 118 D HA 0.126 4.766 4.640 0.000 0.000 0.254 118 D C -0.173 176.148 176.300 0.034 0.000 1.238 118 D CA -0.216 53.805 54.000 0.035 0.000 0.919 118 D CB 0.878 41.708 40.800 0.050 0.000 1.152 118 D HN -0.004 nan 8.370 nan 0.000 0.552 119 L N 2.701 123.934 121.223 0.016 0.000 2.685 119 L HA 0.130 4.470 4.340 0.000 0.000 0.233 119 L C 1.971 178.838 176.870 -0.006 0.000 1.173 119 L CA 0.028 54.871 54.840 0.006 0.000 0.961 119 L CB -0.036 42.021 42.059 -0.004 0.000 1.217 119 L HN 0.379 nan 8.230 nan 0.000 0.478 120 S N -0.644 115.057 115.700 0.001 0.000 2.453 120 S HA -0.118 4.352 4.470 0.000 0.000 0.231 120 S C 2.008 176.593 174.600 -0.024 0.000 1.005 120 S CA 0.356 58.553 58.200 -0.005 0.000 0.949 120 S CB -0.031 63.175 63.200 0.009 0.000 0.774 120 S HN 0.340 nan 8.310 nan 0.000 0.510 121 R N 0.420 120.896 120.500 -0.040 0.000 2.189 121 R HA 0.238 4.578 4.340 0.000 0.000 0.218 121 R C 1.103 177.300 176.300 -0.172 0.000 1.074 121 R CA 0.343 56.368 56.100 -0.125 0.000 0.991 121 R CB -1.067 29.116 30.300 -0.194 0.000 0.883 121 R HN 0.523 nan 8.270 nan 0.000 0.457 122 C N 1.177 120.413 119.300 -0.106 0.000 2.597 122 C HA -0.012 4.448 4.460 0.000 0.000 0.412 122 C C 1.028 175.973 174.990 -0.075 0.000 1.348 122 C CA 0.114 59.080 59.018 -0.087 0.000 1.769 122 C CB 0.184 27.900 27.740 -0.041 0.000 2.641 122 C HN 0.498 nan 8.230 nan 0.000 0.612 123 Q N 3.501 123.262 119.800 -0.065 0.000 2.164 123 Q HA 0.309 4.649 4.340 0.000 0.000 0.226 123 Q C -0.031 175.956 176.000 -0.023 0.000 0.813 123 Q CA 0.118 55.891 55.803 -0.050 0.000 0.978 123 Q CB 0.226 28.926 28.738 -0.063 0.000 1.149 123 Q HN 0.789 nan 8.270 nan 0.000 0.489 124 I N 3.881 124.445 120.570 -0.011 0.000 2.517 124 I HA 0.046 4.216 4.170 0.000 0.000 0.285 124 I C -1.892 174.224 176.117 -0.002 0.000 1.106 124 I CA -1.466 59.837 61.300 0.005 0.000 1.402 124 I CB 0.277 38.288 38.000 0.018 0.000 1.399 124 I HN -0.197 nan 8.210 nan 0.000 0.535 125 P HA -0.004 nan 4.420 nan 0.000 0.264 125 P C 0.408 177.706 177.300 -0.002 0.000 1.193 125 P CA -0.043 63.054 63.100 -0.004 0.000 0.763 125 P CB 0.890 32.587 31.700 -0.005 0.000 0.810 126 A N 3.078 125.894 122.820 -0.006 0.000 2.019 126 A HA -0.159 4.161 4.320 0.000 0.000 0.219 126 A C 1.913 179.495 177.584 -0.004 0.000 1.164 126 A CA 1.835 53.869 52.037 -0.006 0.000 0.644 126 A CB -1.274 17.720 19.000 -0.009 0.000 0.805 126 A HN 0.592 nan 8.150 nan 0.000 0.449 127 S N -1.357 114.341 115.700 -0.003 0.000 2.727 127 S HA 0.015 4.485 4.470 0.000 0.000 0.226 127 S C 0.409 175.010 174.600 0.001 0.000 0.963 127 S CA 0.941 59.139 58.200 -0.002 0.000 0.950 127 S CB -0.184 63.014 63.200 -0.004 0.000 0.779 127 S HN 0.439 nan 8.310 nan 0.000 0.532 128 D N -0.114 120.289 120.400 0.005 0.000 2.837 128 D HA 0.291 4.931 4.640 0.000 0.000 0.340 128 D C 0.409 176.721 176.300 0.020 0.000 1.451 128 D CA -0.173 53.835 54.000 0.014 0.000 0.798 128 D CB 0.117 40.926 40.800 0.015 0.000 1.169 128 D HN 0.182 nan 8.370 nan 0.000 0.449 129 M N 0.166 119.774 119.600 0.012 0.000 2.346 129 M HA 0.198 4.678 4.480 0.000 0.000 0.280 129 M C 0.365 176.671 176.300 0.009 0.000 1.075 129 M CA -0.142 55.165 55.300 0.011 0.000 0.989 129 M CB -0.172 32.428 32.600 0.001 0.000 1.447 129 M HN 0.159 nan 8.290 nan 0.000 0.511 130 E N 2.594 122.800 120.200 0.010 0.000 2.585 130 E HA -0.111 4.239 4.350 0.000 0.000 0.252 130 E C 0.032 176.637 176.600 0.009 0.000 0.981 130 E CA 0.491 56.895 56.400 0.008 0.000 0.943 130 E CB 0.171 29.877 29.700 0.009 0.000 0.923 130 E HN 0.288 nan 8.360 nan 0.000 0.486 131 N N 2.796 121.498 118.700 0.004 0.000 2.747 131 N HA -0.197 4.543 4.740 0.000 0.000 0.249 131 N C -1.138 174.375 175.510 0.005 0.000 1.107 131 N CA 1.264 54.315 53.050 0.002 0.000 0.707 131 N CB -1.425 37.062 38.487 -0.000 0.000 1.054 131 N HN 0.483 nan 8.380 nan 0.000 0.555 132 I N 0.150 120.724 120.570 0.007 0.000 2.466 132 I HA 0.291 4.461 4.170 0.000 0.000 0.289 132 I C -0.175 175.942 176.117 -0.001 0.000 1.026 132 I CA -0.424 60.882 61.300 0.010 0.000 1.078 132 I CB 2.284 40.297 38.000 0.021 0.000 1.249 132 I HN -0.195 nan 8.210 nan 0.000 0.429 133 T N 6.498 121.054 114.554 0.003 0.000 2.847 133 T HA 0.456 4.806 4.350 0.000 0.000 0.291 133 T C -0.503 174.192 174.700 -0.009 0.000 0.998 133 T CA -0.523 61.567 62.100 -0.016 0.000 0.967 133 T CB 1.244 70.117 68.868 0.009 0.000 0.954 133 T HN 0.069 nan 8.240 nan 0.000 0.441 134 L N 3.676 124.863 121.223 -0.060 0.000 2.326 134 L HA 0.446 4.786 4.340 0.000 0.000 0.278 134 L C 0.077 176.851 176.870 -0.159 0.000 1.092 134 L CA -0.323 54.487 54.840 -0.050 0.000 0.810 134 L CB 0.104 42.136 42.059 -0.046 0.000 1.153 134 L HN 0.677 nan 8.230 nan 0.000 0.439 135 H N 1.131 120.175 119.070 -0.044 0.000 2.539 135 H HA 0.395 4.951 4.556 0.000 0.000 0.332 135 H C -0.302 174.989 175.328 -0.063 0.000 1.031 135 H CA -0.518 55.496 56.048 -0.056 0.000 1.206 135 H CB 1.566 31.284 29.762 -0.074 0.000 1.446 135 H HN 0.500 nan 8.280 nan 0.000 0.496 136 Q N 2.616 122.432 119.800 0.026 0.000 2.286 136 Q HA 0.547 4.887 4.340 0.000 0.000 0.257 136 Q C -0.371 175.628 176.000 -0.001 0.000 0.941 136 Q CA -0.194 55.611 55.803 0.004 0.000 0.912 136 Q CB 0.846 29.576 28.738 -0.013 0.000 1.192 136 Q HN 0.900 nan 8.270 nan 0.000 0.410 137 G N 2.696 111.482 108.800 -0.023 0.000 2.429 137 G HA2 0.172 4.132 3.960 0.000 0.000 0.300 137 G HA3 0.172 4.132 3.960 0.000 0.000 0.300 137 G C -1.932 172.934 174.900 -0.057 0.000 1.598 137 G CA -0.934 44.135 45.100 -0.052 0.000 0.863 137 G HN 0.641 nan 8.290 nan 0.000 0.614 138 D N 0.192 120.567 120.400 -0.041 0.000 2.383 138 D HA 0.235 4.875 4.640 0.000 0.000 0.252 138 D C 1.632 177.922 176.300 -0.016 0.000 1.166 138 D CA 0.157 54.151 54.000 -0.010 0.000 0.879 138 D CB 1.355 42.163 40.800 0.014 0.000 1.164 138 D HN 0.514 nan 8.370 nan 0.000 0.462 139 C N 3.124 122.446 119.300 0.037 0.000 2.429 139 C HA -0.067 4.393 4.460 0.000 0.000 0.277 139 C C 1.599 176.722 174.990 0.221 0.000 1.262 139 C CA 0.952 60.048 59.018 0.130 0.000 1.733 139 C CB -1.216 26.615 27.740 0.152 0.000 2.010 139 C HN 0.660 nan 8.230 nan 0.000 0.483 140 S N 0.506 116.296 115.700 0.150 0.000 3.811 140 S HA 0.310 4.780 4.470 0.000 0.000 0.205 140 S C -0.559 174.114 174.600 0.121 0.000 1.445 140 S CA 0.048 58.335 58.200 0.145 0.000 1.097 140 S CB -0.534 62.736 63.200 0.117 0.000 1.350 140 S HN 0.731 nan 8.310 nan 0.000 0.471 141 D N 0.740 121.231 120.400 0.152 0.000 2.548 141 D HA 0.160 4.800 4.640 0.000 0.000 0.214 141 D C 0.460 176.843 176.300 0.137 0.000 1.345 141 D CA -0.482 53.578 54.000 0.100 0.000 0.945 141 D CB 0.806 41.636 40.800 0.050 0.000 1.499 141 D HN 0.216 nan 8.370 nan 0.000 0.579 142 L N 1.987 123.269 121.223 0.098 0.000 2.353 142 L HA -0.104 4.236 4.340 0.000 0.000 0.220 142 L C 2.157 179.015 176.870 -0.019 0.000 1.133 142 L CA 1.121 55.994 54.840 0.055 0.000 0.798 142 L CB -0.159 41.903 42.059 0.004 0.000 0.922 142 L HN 0.432 nan 8.230 nan 0.000 0.445 143 T N -1.180 113.355 114.554 -0.031 0.000 2.665 143 T HA -0.238 4.113 4.350 0.000 0.000 0.268 143 T C 1.866 176.497 174.700 -0.115 0.000 1.035 143 T CA 2.068 64.111 62.100 -0.095 0.000 1.151 143 T CB -0.436 68.444 68.868 0.021 0.000 0.862 143 T HN 0.376 nan 8.240 nan 0.000 0.438 144 T N 1.691 116.152 114.554 -0.154 0.000 2.685 144 T HA -0.115 4.235 4.350 0.000 0.000 0.268 144 T C 1.536 175.925 174.700 -0.519 0.000 1.034 144 T CA 1.481 63.365 62.100 -0.360 0.000 1.149 144 T CB -0.535 67.952 68.868 -0.636 0.000 0.860 144 T HN 0.454 nan 8.240 nan 0.000 0.449 145 F N 0.908 120.639 119.950 -0.364 0.000 2.387 145 F HA 0.248 4.775 4.527 0.000 0.000 0.294 145 F C 2.381 177.996 175.800 -0.308 0.000 1.093 145 F CA 0.065 57.720 58.000 -0.576 0.000 1.420 145 F CB -0.455 37.642 39.000 -1.505 0.000 1.086 145 F HN 0.124 nan 8.300 nan 0.000 0.531 146 E N -0.432 119.690 120.200 -0.131 0.000 2.204 146 E HA -0.205 4.145 4.350 0.000 0.000 0.195 146 E C 1.315 177.869 176.600 -0.077 0.000 0.990 146 E CA 1.302 57.685 56.400 -0.029 0.000 0.821 146 E CB -0.281 29.301 29.700 -0.197 0.000 0.750 146 E HN 0.620 nan 8.360 nan 0.000 0.477 147 H N -0.653 118.417 119.070 0.001 0.000 2.563 147 H HA 0.159 4.715 4.556 0.000 0.000 0.264 147 H C 0.345 175.663 175.328 -0.017 0.000 0.957 147 H CA -0.562 55.480 56.048 -0.010 0.000 1.173 147 H CB 0.433 30.171 29.762 -0.041 0.000 1.420 147 H HN -0.033 nan 8.280 nan 0.000 0.551 148 L N 1.715 122.976 121.223 0.063 0.000 2.483 148 L HA 0.034 4.374 4.340 0.000 0.000 0.276 148 L C 0.889 177.820 176.870 0.101 0.000 1.213 148 L CA 0.217 55.062 54.840 0.008 0.000 0.843 148 L CB 0.551 42.636 42.059 0.043 0.000 1.107 148 L HN 0.240 nan 8.230 nan 0.000 0.487 149 R N 0.960 121.511 120.500 0.084 0.000 2.652 149 R HA 0.095 4.435 4.340 0.000 0.000 0.271 149 R C -0.233 176.127 176.300 0.099 0.000 1.129 149 R CA -0.501 55.656 56.100 0.095 0.000 1.200 149 R CB 0.549 30.902 30.300 0.088 0.000 1.146 149 R HN 0.621 nan 8.270 nan 0.000 0.581 150 E N 1.801 122.051 120.200 0.083 0.000 2.299 150 E HA 0.107 4.457 4.350 0.000 0.000 0.272 150 E C -0.647 175.976 176.600 0.038 0.000 1.043 150 E CA 0.146 56.591 56.400 0.074 0.000 0.895 150 E CB 0.694 30.436 29.700 0.071 0.000 1.011 150 E HN 0.263 nan 8.360 nan 0.000 0.432 151 M N 2.171 121.770 119.600 -0.003 0.000 2.471 151 M HA 0.462 4.942 4.480 0.000 0.000 0.309 151 M C -0.038 176.135 176.300 -0.211 0.000 1.186 151 M CA -0.765 54.488 55.300 -0.078 0.000 1.008 151 M CB 1.785 34.341 32.600 -0.074 0.000 1.551 151 M HN 0.683 nan 8.290 nan 0.000 0.477 152 A N 0.712 123.425 122.820 -0.178 0.000 2.340 152 A HA 0.467 4.787 4.320 0.000 0.000 0.268 152 A C -0.779 176.625 177.584 -0.300 0.000 1.100 152 A CA -0.468 51.470 52.037 -0.165 0.000 0.803 152 A CB 0.188 19.155 19.000 -0.055 0.000 1.043 152 A HN 0.785 nan 8.150 nan 0.000 0.488 153 H N 0.824 119.910 119.070 0.027 0.000 2.573 153 H HA 0.423 4.979 4.556 0.000 0.000 0.351 153 H C -2.344 172.996 175.328 0.020 0.000 1.163 153 H CA -1.565 54.500 56.048 0.029 0.000 1.205 153 H CB 1.101 30.879 29.762 0.026 0.000 1.605 153 H HN 0.461 nan 8.280 nan 0.000 0.525 154 P HA 0.172 nan 4.420 nan 0.000 0.272 154 P C -0.644 176.741 177.300 0.143 0.000 1.240 154 P CA -0.373 62.839 63.100 0.186 0.000 0.791 154 P CB 0.899 32.679 31.700 0.135 0.000 0.978 155 L N 1.176 122.523 121.223 0.206 0.000 2.388 155 L HA 0.603 4.943 4.340 0.000 0.000 0.264 155 L C -1.377 175.613 176.870 0.200 0.000 0.998 155 L CA -0.641 54.290 54.840 0.151 0.000 0.817 155 L CB 1.489 43.645 42.059 0.163 0.000 1.338 155 L HN 0.215 nan 8.230 nan 0.000 0.414 156 I N 3.747 124.389 120.570 0.119 0.000 2.439 156 I HA 0.314 4.484 4.170 0.000 0.000 0.285 156 I C -1.382 174.779 176.117 0.073 0.000 1.021 156 I CA -0.356 61.022 61.300 0.130 0.000 1.091 156 I CB 1.822 39.818 38.000 -0.007 0.000 1.242 156 I HN 0.433 nan 8.210 nan 0.000 0.439 157 F N 7.843 127.773 119.950 -0.033 0.000 2.444 157 F HA 0.643 5.170 4.527 0.000 0.000 0.342 157 F C -0.643 174.980 175.800 -0.294 0.000 1.121 157 F CA -0.460 57.444 58.000 -0.161 0.000 0.997 157 F CB 0.982 39.882 39.000 -0.166 0.000 1.130 157 F HN 0.212 nan 8.300 nan 0.000 0.454 158 I N 5.044 125.307 120.570 -0.512 0.000 2.418 158 I HA 0.187 4.357 4.170 0.000 0.000 0.287 158 I C -1.234 174.673 176.117 -0.350 0.000 1.008 158 I CA -0.789 60.343 61.300 -0.280 0.000 1.104 158 I CB 1.834 39.735 38.000 -0.165 0.000 1.264 158 I HN 0.462 nan 8.210 nan 0.000 0.438 159 D N 5.354 125.647 120.400 -0.179 0.000 2.411 159 D HA 0.158 4.798 4.640 0.000 0.000 0.225 159 D C 0.066 176.262 176.300 -0.173 0.000 1.156 159 D CA -0.045 53.883 54.000 -0.119 0.000 0.874 159 D CB 0.754 41.596 40.800 0.069 0.000 1.034 159 D HN 0.363 nan 8.370 nan 0.000 0.502 160 D N 2.911 123.159 120.400 -0.252 0.000 2.368 160 D HA 0.139 4.779 4.640 0.000 0.000 0.218 160 D C 0.985 176.931 176.300 -0.590 0.000 1.112 160 D CA 0.051 53.866 54.000 -0.309 0.000 0.834 160 D CB 1.114 41.878 40.800 -0.060 0.000 0.953 160 D HN 0.479 nan 8.370 nan 0.000 0.505 161 A N 0.120 122.559 122.820 -0.636 0.000 1.944 161 A HA 0.014 4.334 4.320 0.000 0.000 0.207 161 A C 0.654 178.123 177.584 -0.192 0.000 1.265 161 A CA 0.417 52.281 52.037 -0.289 0.000 0.712 161 A CB -0.059 18.909 19.000 -0.053 0.000 0.915 161 A HN 0.290 nan 8.150 nan 0.000 0.470 162 H N -1.831 117.355 119.070 0.194 0.000 2.969 162 H HA -0.153 4.403 4.556 0.000 0.000 0.269 162 H C 0.204 175.757 175.328 0.376 0.000 1.230 162 H CA 0.635 56.859 56.048 0.294 0.000 1.123 162 H CB -2.241 27.618 29.762 0.162 0.000 1.289 162 H HN 0.897 nan 8.280 nan 0.000 0.364 163 A N 0.771 123.789 122.820 0.330 0.000 2.330 163 A HA 0.513 4.833 4.320 0.000 0.000 0.313 163 A C 1.092 178.808 177.584 0.220 0.000 1.124 163 A CA 0.109 52.306 52.037 0.267 0.000 0.774 163 A CB 1.043 20.162 19.000 0.198 0.000 1.198 163 A HN 0.492 nan 8.150 nan 0.000 0.465 164 N N 1.728 120.539 118.700 0.185 0.000 2.725 164 N HA -0.207 4.533 4.740 0.000 0.000 0.249 164 N C 0.599 176.189 175.510 0.133 0.000 1.103 164 N CA 0.959 54.093 53.050 0.141 0.000 0.707 164 N CB -0.545 38.019 38.487 0.128 0.000 1.043 164 N HN 0.680 nan 8.380 nan 0.000 0.553 165 T N -0.508 114.132 114.554 0.144 0.000 2.777 165 T HA -0.059 4.291 4.350 0.000 0.000 0.266 165 T C 1.262 175.946 174.700 -0.027 0.000 1.040 165 T CA 1.419 63.592 62.100 0.121 0.000 1.141 165 T CB -0.276 68.750 68.868 0.264 0.000 0.868 165 T HN 0.363 nan 8.240 nan 0.000 0.444 166 F N 1.732 121.698 119.950 0.028 0.000 2.293 166 F HA -0.005 4.522 4.527 0.000 0.000 0.300 166 F C 2.471 178.266 175.800 -0.009 0.000 1.086 166 F CA 0.375 58.350 58.000 -0.041 0.000 1.375 166 F CB -0.229 38.714 39.000 -0.095 0.000 1.045 166 F HN 0.104 nan 8.300 nan 0.000 0.516 167 N N 0.514 119.303 118.700 0.148 0.000 2.171 167 N HA -0.097 4.643 4.740 0.000 0.000 0.184 167 N C 1.962 177.516 175.510 0.073 0.000 1.021 167 N CA 1.096 54.205 53.050 0.098 0.000 0.854 167 N CB -0.323 38.205 38.487 0.068 0.000 0.994 167 N HN 0.246 nan 8.380 nan 0.000 0.426 168 I N 0.915 121.488 120.570 0.006 0.000 2.335 168 I HA -0.245 3.925 4.170 0.000 0.000 0.251 168 I C 2.423 178.530 176.117 -0.016 0.000 1.129 168 I CA 0.943 62.169 61.300 -0.123 0.000 1.402 168 I CB -0.053 37.843 38.000 -0.173 0.000 1.069 168 I HN 0.136 nan 8.210 nan 0.000 0.424 169 M N 0.409 119.947 119.600 -0.103 0.000 2.236 169 M HA -0.198 4.282 4.480 0.000 0.000 0.266 169 M C 2.334 178.586 176.300 -0.081 0.000 1.070 169 M CA 1.572 56.585 55.300 -0.478 0.000 1.137 169 M CB -0.089 32.015 32.600 -0.826 0.000 1.378 169 M HN 0.054 nan 8.290 nan 0.000 0.426 170 K N -0.660 119.853 120.400 0.188 0.000 2.097 170 K HA -0.252 4.068 4.320 0.000 0.000 0.206 170 K C 1.872 178.526 176.600 0.090 0.000 1.049 170 K CA 1.815 58.214 56.287 0.187 0.000 0.933 170 K CB -0.570 31.994 32.500 0.106 0.000 0.717 170 K HN 0.585 nan 8.250 nan 0.000 0.442 171 W N 1.288 122.560 121.300 -0.047 0.000 2.381 171 W HA -0.127 4.533 4.660 0.000 0.000 0.301 171 W C 1.982 178.485 176.519 -0.027 0.000 1.205 171 W CA 2.183 59.529 57.345 0.002 0.000 1.285 171 W CB -0.321 29.121 29.460 -0.029 0.000 1.133 171 W HN 0.186 nan 8.180 nan 0.000 0.521 172 A N 0.080 122.926 122.820 0.044 0.000 1.877 172 A HA -0.194 4.126 4.320 0.000 0.000 0.216 172 A C 1.996 179.399 177.584 -0.301 0.000 1.186 172 A CA 2.386 54.290 52.037 -0.222 0.000 0.620 172 A CB -1.254 17.738 19.000 -0.013 0.000 0.822 172 A HN 0.217 nan 8.150 nan 0.000 0.443 173 V N 0.548 120.348 119.914 -0.189 0.000 2.407 173 V HA -0.203 3.917 4.120 0.000 0.000 0.248 173 V C 1.832 177.774 176.094 -0.253 0.000 1.055 173 V CA 2.265 64.473 62.300 -0.154 0.000 1.049 173 V CB -0.716 31.088 31.823 -0.033 0.000 0.662 173 V HN 0.492 nan 8.190 nan 0.000 0.455 174 D N -1.767 118.409 120.400 -0.372 0.000 2.289 174 D HA -0.027 4.613 4.640 0.000 0.000 0.207 174 D C 1.759 177.617 176.300 -0.737 0.000 0.966 174 D CA 0.952 54.620 54.000 -0.554 0.000 0.868 174 D CB 0.028 40.419 40.800 -0.682 0.000 0.943 174 D HN 0.490 nan 8.370 nan 0.000 0.514 175 H N -1.691 117.052 119.070 -0.544 0.000 3.622 175 H HA 0.228 4.784 4.556 0.000 0.000 0.259 175 H C 1.107 176.128 175.328 -0.511 0.000 1.145 175 H CA -0.013 55.676 56.048 -0.597 0.000 1.178 175 H CB 1.299 30.480 29.762 -0.969 0.000 1.542 175 H HN 0.038 nan 8.280 nan 0.000 0.586 176 L N -0.168 120.821 121.223 -0.390 0.000 2.678 176 L HA 0.324 4.664 4.340 0.000 0.000 0.187 176 L C -0.156 176.726 176.870 0.019 0.000 1.073 176 L CA 0.489 55.237 54.840 -0.153 0.000 0.883 176 L CB 0.008 41.941 42.059 -0.209 0.000 1.501 176 L HN -0.103 nan 8.230 nan 0.000 0.488 177 L N 1.915 123.105 121.223 -0.054 0.000 2.490 177 L HA 0.133 4.473 4.340 0.000 0.000 0.274 177 L C 0.075 176.879 176.870 -0.110 0.000 1.201 177 L CA 0.504 55.343 54.840 -0.001 0.000 0.869 177 L CB 0.263 42.320 42.059 -0.003 0.000 1.123 177 L HN 0.292 nan 8.230 nan 0.000 0.484 178 E N 1.816 121.914 120.200 -0.170 0.000 2.249 178 E HA 0.199 4.549 4.350 0.000 0.000 0.263 178 E C -0.595 175.924 176.600 -0.134 0.000 0.950 178 E CA -0.955 55.291 56.400 -0.256 0.000 0.827 178 E CB 1.483 30.855 29.700 -0.547 0.000 1.220 178 E HN 0.446 nan 8.360 nan 0.000 0.411 179 E N 0.065 120.193 120.200 -0.120 0.000 2.765 179 E HA -0.139 4.211 4.350 0.000 0.000 0.256 179 E C 0.495 177.057 176.600 -0.063 0.000 0.935 179 E CA 1.545 57.896 56.400 -0.082 0.000 0.954 179 E CB 0.360 30.017 29.700 -0.071 0.000 0.908 179 E HN 0.841 nan 8.360 nan 0.000 0.500 180 G N 4.132 112.888 108.800 -0.073 0.000 2.199 180 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 180 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 180 G C -0.027 174.819 174.900 -0.089 0.000 0.982 180 G CA 0.267 45.324 45.100 -0.073 0.000 0.632 180 G HN 0.571 nan 8.290 nan 0.000 0.529 181 D N -0.176 120.202 120.400 -0.038 0.000 2.313 181 D HA 0.553 5.193 4.640 0.000 0.000 0.247 181 D C 0.012 176.309 176.300 -0.004 0.000 1.094 181 D CA 0.121 54.167 54.000 0.077 0.000 0.925 181 D CB 0.455 41.344 40.800 0.148 0.000 1.188 181 D HN 0.220 nan 8.370 nan 0.000 0.430 182 Y N 0.480 120.880 120.300 0.166 0.000 2.342 182 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 182 Y C -0.307 175.743 175.900 0.251 0.000 1.067 182 Y CA -0.789 57.426 58.100 0.191 0.000 1.128 182 Y CB 1.108 39.665 38.460 0.161 0.000 1.200 182 Y HN 0.229 nan 8.280 nan 0.000 0.464 183 F N 5.243 125.348 119.950 0.258 0.000 2.366 183 F HA 0.563 5.090 4.527 0.000 0.000 0.366 183 F C -0.952 175.000 175.800 0.254 0.000 1.096 183 F CA -0.726 57.422 58.000 0.247 0.000 1.060 183 F CB 0.221 39.277 39.000 0.094 0.000 1.282 183 F HN 0.311 nan 8.300 nan 0.000 0.450 184 I N 6.871 127.560 120.570 0.198 0.000 2.377 184 I HA 0.342 4.512 4.170 0.000 0.000 0.293 184 I C -0.493 175.736 176.117 0.186 0.000 0.987 184 I CA -0.610 60.829 61.300 0.232 0.000 1.185 184 I CB 1.735 39.865 38.000 0.215 0.000 1.341 184 I HN 0.410 nan 8.210 nan 0.000 0.455 185 I N 6.330 127.053 120.570 0.255 0.000 2.330 185 I HA 0.221 4.391 4.170 0.000 0.000 0.286 185 I C 0.061 176.293 176.117 0.193 0.000 1.025 185 I CA -0.463 60.985 61.300 0.247 0.000 1.197 185 I CB 0.690 38.874 38.000 0.307 0.000 1.358 185 I HN 0.540 nan 8.210 nan 0.000 0.467 186 E N 6.218 126.545 120.200 0.212 0.000 2.338 186 E HA 0.063 4.413 4.350 0.000 0.000 0.272 186 E C -0.137 176.535 176.600 0.120 0.000 1.029 186 E CA -0.124 56.385 56.400 0.182 0.000 0.872 186 E CB 0.834 30.656 29.700 0.203 0.000 1.015 186 E HN 0.589 nan 8.360 nan 0.000 0.417 187 D N 0.849 121.266 120.400 0.028 0.000 2.719 187 D HA -0.260 4.380 4.640 0.000 0.000 0.170 187 D C 1.115 177.350 176.300 -0.108 0.000 1.631 187 D CA 1.889 55.866 54.000 -0.040 0.000 1.883 187 D CB -0.602 40.142 40.800 -0.095 0.000 1.378 187 D HN 0.400 nan 8.370 nan 0.000 0.448 188 M N 0.429 119.834 119.600 -0.325 0.000 2.486 188 M HA 0.284 4.764 4.480 0.000 0.000 0.264 188 M C 2.136 178.095 176.300 -0.567 0.000 1.125 188 M CA 0.794 55.693 55.300 -0.669 0.000 1.144 188 M CB 0.054 31.892 32.600 -1.269 0.000 1.353 188 M HN 0.168 nan 8.290 nan 0.000 0.466 189 I N 0.434 120.847 120.570 -0.263 0.000 2.179 189 I HA -0.212 3.958 4.170 0.000 0.000 0.242 189 I C -0.759 175.221 176.117 -0.228 0.000 1.088 189 I CA 1.303 62.542 61.300 -0.102 0.000 1.357 189 I CB -1.441 36.645 38.000 0.143 0.000 1.051 189 I HN 0.183 nan 8.210 nan 0.000 0.409 190 P HA -0.182 nan 4.420 nan 0.000 0.218 190 P C 1.111 178.157 177.300 -0.423 0.000 1.148 190 P CA 1.601 64.521 63.100 -0.299 0.000 0.822 190 P CB -0.088 31.385 31.700 -0.379 0.000 0.784 191 Y N -2.770 117.372 120.300 -0.263 0.000 2.243 191 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 191 Y C 2.336 178.146 175.900 -0.150 0.000 1.124 191 Y CA 0.696 58.611 58.100 -0.308 0.000 1.159 191 Y CB -0.976 37.375 38.460 -0.181 0.000 1.008 191 Y HN -0.050 nan 8.280 nan 0.000 0.527 192 W N -0.957 120.357 121.300 0.024 0.000 2.363 192 W HA -0.261 4.399 4.660 0.000 0.000 0.296 192 W C 2.373 178.795 176.519 -0.161 0.000 1.212 192 W CA 1.003 58.362 57.345 0.023 0.000 1.260 192 W CB -1.510 28.002 29.460 0.087 0.000 1.131 192 W HN 0.181 nan 8.180 nan 0.000 0.530 193 Y N 1.258 121.328 120.300 -0.382 0.000 2.242 193 Y HA -0.208 4.342 4.550 0.000 0.000 0.291 193 Y C 2.709 178.510 175.900 -0.165 0.000 1.137 193 Y CA 2.192 60.095 58.100 -0.328 0.000 1.181 193 Y CB -0.659 37.570 38.460 -0.385 0.000 0.989 193 Y HN -0.157 nan 8.280 nan 0.000 0.527 194 R N -0.948 119.333 120.500 -0.365 0.000 2.075 194 R HA -0.145 4.195 4.340 0.000 0.000 0.232 194 R C 1.832 177.937 176.300 -0.325 0.000 1.126 194 R CA 2.053 57.861 56.100 -0.486 0.000 0.963 194 R CB -0.647 29.258 30.300 -0.659 0.000 0.858 194 R HN 0.524 nan 8.270 nan 0.000 0.435 195 Y N -2.296 118.011 120.300 0.011 0.000 2.510 195 Y HA 0.338 4.888 4.550 0.000 0.000 0.273 195 Y C 0.576 176.499 175.900 0.037 0.000 1.119 195 Y CA -0.082 58.048 58.100 0.050 0.000 1.286 195 Y CB 0.763 39.303 38.460 0.133 0.000 1.061 195 Y HN 0.112 nan 8.280 nan 0.000 0.542 196 A N -0.071 122.842 122.820 0.156 0.000 3.455 196 A HA 0.270 4.590 4.320 0.000 0.000 0.225 196 A C -2.136 175.516 177.584 0.112 0.000 1.052 196 A CA -0.724 51.386 52.037 0.121 0.000 1.005 196 A CB -0.122 18.972 19.000 0.157 0.000 1.318 196 A HN -0.058 nan 8.150 nan 0.000 0.639 197 P HA -0.232 nan 4.420 nan 0.000 0.216 197 P C 1.478 178.892 177.300 0.189 0.000 1.150 197 P CA 1.457 64.578 63.100 0.034 0.000 0.837 197 P CB 0.394 31.940 31.700 -0.256 0.000 0.786 198 Q N 0.066 119.908 119.800 0.069 0.000 1.990 198 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 198 Q C 2.407 178.385 176.000 -0.036 0.000 0.980 198 Q CA 1.369 57.192 55.803 0.033 0.000 0.832 198 Q CB -1.106 27.629 28.738 -0.005 0.000 0.897 198 Q HN 0.108 nan 8.270 nan 0.000 0.427 199 L N -0.354 120.793 121.223 -0.127 0.000 2.083 199 L HA -0.107 4.233 4.340 0.000 0.000 0.209 199 L C 2.174 178.716 176.870 -0.547 0.000 1.083 199 L CA 1.038 55.615 54.840 -0.439 0.000 0.752 199 L CB -0.340 41.413 42.059 -0.509 0.000 0.899 199 L HN 0.332 nan 8.230 nan 0.000 0.433 200 F N -0.353 119.452 119.950 -0.242 0.000 2.163 200 F HA -0.193 4.335 4.527 0.000 0.000 0.297 200 F C 2.584 178.403 175.800 0.031 0.000 1.094 200 F CA 1.563 59.536 58.000 -0.045 0.000 1.290 200 F CB -0.144 39.002 39.000 0.243 0.000 1.017 200 F HN -0.085 nan 8.300 nan 0.000 0.483 201 S N 0.063 115.873 115.700 0.182 0.000 2.359 201 S HA -0.235 4.235 4.470 0.000 0.000 0.224 201 S C 2.023 176.593 174.600 -0.050 0.000 1.035 201 S CA 1.505 59.763 58.200 0.097 0.000 1.018 201 S CB -0.487 62.822 63.200 0.181 0.000 0.876 201 S HN 0.505 nan 8.310 nan 0.000 0.448 202 E N 0.093 120.251 120.200 -0.071 0.000 2.047 202 E HA -0.129 4.221 4.350 0.000 0.000 0.191 202 E C 1.759 178.357 176.600 -0.004 0.000 0.987 202 E CA 1.019 57.394 56.400 -0.042 0.000 0.799 202 E CB -0.195 29.479 29.700 -0.042 0.000 0.752 202 E HN 0.697 nan 8.360 nan 0.000 0.449 203 Y N 0.354 120.462 120.300 -0.320 0.000 2.181 203 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 203 Y C 2.621 178.308 175.900 -0.355 0.000 1.146 203 Y CA 0.261 58.059 58.100 -0.503 0.000 1.164 203 Y CB 0.031 37.860 38.460 -1.051 0.000 0.982 203 Y HN 0.143 nan 8.280 nan 0.000 0.515 204 L N -0.552 120.522 121.223 -0.248 0.000 2.109 204 L HA -0.126 4.214 4.340 0.000 0.000 0.207 204 L C 2.476 179.397 176.870 0.085 0.000 1.086 204 L CA 1.413 56.204 54.840 -0.081 0.000 0.760 204 L CB -0.833 41.044 42.059 -0.303 0.000 0.910 204 L HN 0.275 nan 8.230 nan 0.000 0.437 205 G N -0.932 107.876 108.800 0.014 0.000 2.470 205 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 205 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 205 G C 1.604 176.522 174.900 0.031 0.000 1.121 205 G CA 0.680 45.798 45.100 0.029 0.000 0.766 205 G HN 0.525 nan 8.290 nan 0.000 0.553 206 A N 0.250 123.085 122.820 0.024 0.000 2.067 206 A HA 0.215 4.535 4.320 0.000 0.000 0.219 206 A C 1.514 178.955 177.584 -0.239 0.000 1.158 206 A CA 0.613 52.569 52.037 -0.134 0.000 0.661 206 A CB -0.345 18.502 19.000 -0.255 0.000 0.801 206 A HN 0.306 nan 8.150 nan 0.000 0.452 207 F N 0.081 119.984 119.950 -0.077 0.000 2.660 207 F HA 0.166 4.693 4.527 0.000 0.000 0.297 207 F C 2.017 177.783 175.800 -0.057 0.000 1.132 207 F CA 0.069 58.027 58.000 -0.071 0.000 1.372 207 F CB -0.061 38.900 39.000 -0.065 0.000 1.003 207 F HN 0.328 nan 8.300 nan 0.000 0.524 208 R N -0.058 120.485 120.500 0.073 0.000 2.152 208 R HA -0.120 4.220 4.340 0.000 0.000 0.232 208 R C 0.347 176.655 176.300 0.013 0.000 1.117 208 R CA 1.818 57.941 56.100 0.039 0.000 0.981 208 R CB -0.410 29.898 30.300 0.013 0.000 0.870 208 R HN 0.131 nan 8.270 nan 0.000 0.451 209 D N 0.746 121.139 120.400 -0.013 0.000 2.339 209 D HA 0.012 4.652 4.640 0.000 0.000 0.217 209 D C 1.534 177.819 176.300 -0.026 0.000 1.050 209 D CA 0.759 54.742 54.000 -0.029 0.000 0.856 209 D CB 1.153 41.921 40.800 -0.053 0.000 0.922 209 D HN 0.357 nan 8.370 nan 0.000 0.518 210 V N -3.427 116.489 119.914 0.003 0.000 3.368 210 V HA 0.348 4.468 4.120 0.000 0.000 0.255 210 V C 0.404 176.515 176.094 0.028 0.000 1.466 210 V CA -0.155 62.147 62.300 0.005 0.000 1.095 210 V CB 0.610 32.435 31.823 0.003 0.000 0.899 210 V HN -0.147 nan 8.190 nan 0.000 0.440 211 L N 1.779 123.042 121.223 0.066 0.000 2.371 211 L HA 0.880 5.220 4.340 0.000 0.000 0.262 211 L C -0.415 176.477 176.870 0.036 0.000 1.006 211 L CA -0.169 54.694 54.840 0.039 0.000 0.818 211 L CB 2.407 44.482 42.059 0.027 0.000 1.354 211 L HN 0.398 nan 8.230 nan 0.000 0.415 212 S N 1.194 116.906 115.700 0.020 0.000 2.595 212 S HA 0.628 5.098 4.470 0.000 0.000 0.281 212 S C -0.797 173.828 174.600 0.042 0.000 1.117 212 S CA -0.872 57.343 58.200 0.025 0.000 0.873 212 S CB 1.907 65.112 63.200 0.008 0.000 1.108 212 S HN 0.622 nan 8.310 nan 0.000 0.477 213 M N 2.612 122.243 119.600 0.053 0.000 2.184 213 M HA 0.245 4.725 4.480 0.000 0.000 0.351 213 M C -0.718 175.625 176.300 0.072 0.000 1.395 213 M CA -0.060 55.286 55.300 0.077 0.000 1.117 213 M CB 0.286 32.929 32.600 0.072 0.000 1.708 213 M HN 0.795 nan 8.290 nan 0.000 0.468 214 D N 5.468 125.939 120.400 0.118 0.000 2.402 214 D HA 0.072 4.712 4.640 0.000 0.000 0.235 214 D C 0.733 177.080 176.300 0.078 0.000 1.226 214 D CA -0.029 54.045 54.000 0.123 0.000 0.918 214 D CB 0.648 41.624 40.800 0.294 0.000 1.043 214 D HN 0.634 nan 8.370 nan 0.000 0.506 215 M N 3.417 123.025 119.600 0.012 0.000 2.630 215 M HA -0.071 4.409 4.480 0.000 0.000 0.254 215 M C 1.504 177.764 176.300 -0.066 0.000 1.092 215 M CA 0.317 55.611 55.300 -0.010 0.000 1.087 215 M CB -0.357 32.234 32.600 -0.015 0.000 1.453 215 M HN 0.406 nan 8.290 nan 0.000 0.509 216 L N -1.180 119.934 121.223 -0.181 0.000 2.240 216 L HA -0.089 4.251 4.340 0.000 0.000 0.211 216 L C 1.306 177.962 176.870 -0.357 0.000 1.106 216 L CA 1.716 56.340 54.840 -0.361 0.000 0.793 216 L CB -0.243 41.429 42.059 -0.646 0.000 0.927 216 L HN 0.256 nan 8.230 nan 0.000 0.446 217 Y N -3.094 117.232 120.300 0.044 0.000 2.452 217 Y HA 0.350 4.900 4.550 0.000 0.000 0.262 217 Y C 2.180 178.079 175.900 -0.001 0.000 1.089 217 Y CA 0.136 58.240 58.100 0.006 0.000 1.262 217 Y CB -0.195 38.255 38.460 -0.016 0.000 1.236 217 Y HN 0.052 nan 8.280 nan 0.000 0.512 218 A N 0.583 123.491 122.820 0.148 0.000 2.070 218 A HA -0.129 4.191 4.320 0.000 0.000 0.220 218 A C 1.209 178.828 177.584 0.058 0.000 1.159 218 A CA 1.570 53.668 52.037 0.102 0.000 0.656 218 A CB -0.335 18.720 19.000 0.092 0.000 0.800 218 A HN 0.321 nan 8.150 nan 0.000 0.453 219 N N -1.043 117.684 118.700 0.045 0.000 2.282 219 N HA 0.358 5.098 4.740 0.000 0.000 0.240 219 N C 0.572 176.095 175.510 0.022 0.000 1.182 219 N CA 0.702 53.766 53.050 0.023 0.000 0.874 219 N CB 0.777 39.271 38.487 0.013 0.000 1.126 219 N HN 0.375 nan 8.380 nan 0.000 0.516 220 A N -0.444 122.397 122.820 0.035 0.000 2.348 220 A HA 0.356 4.676 4.320 0.000 0.000 0.224 220 A C 0.634 178.220 177.584 0.004 0.000 1.227 220 A CA -0.009 52.048 52.037 0.033 0.000 0.885 220 A CB 0.368 19.417 19.000 0.082 0.000 0.933 220 A HN 0.097 nan 8.150 nan 0.000 0.506 221 S N -1.354 114.341 115.700 -0.008 0.000 2.556 221 S HA 0.320 4.790 4.470 0.000 0.000 0.280 221 S C 0.734 175.323 174.600 -0.020 0.000 1.141 221 S CA 0.438 58.622 58.200 -0.026 0.000 0.883 221 S CB 0.785 63.953 63.200 -0.053 0.000 1.103 221 S HN 0.852 nan 8.310 nan 0.000 0.453 222 S N 2.917 118.606 115.700 -0.019 0.000 2.428 222 S HA -0.082 4.388 4.470 0.000 0.000 0.230 222 S C 1.387 175.985 174.600 -0.004 0.000 1.014 222 S CA 1.035 59.228 58.200 -0.012 0.000 0.957 222 S CB -0.527 62.670 63.200 -0.004 0.000 0.784 222 S HN 0.768 nan 8.310 nan 0.000 0.499 223 Q N 0.549 120.348 119.800 -0.001 0.000 2.137 223 Q HA 0.235 4.575 4.340 0.000 0.000 0.198 223 Q C 1.715 177.728 176.000 0.022 0.000 0.960 223 Q CA 0.998 56.811 55.803 0.017 0.000 0.847 223 Q CB -0.234 28.515 28.738 0.019 0.000 0.915 223 Q HN 0.562 nan 8.270 nan 0.000 0.448 224 L N 0.905 122.128 121.223 0.000 0.000 2.607 224 L HA 0.135 4.475 4.340 0.000 0.000 0.228 224 L C 0.247 177.131 176.870 0.023 0.000 1.123 224 L CA -0.456 54.388 54.840 0.007 0.000 0.890 224 L CB -0.099 41.921 42.059 -0.066 0.000 1.103 224 L HN 0.066 nan 8.230 nan 0.000 0.468 225 D N 2.023 122.429 120.400 0.010 0.000 2.455 225 D HA -0.070 4.570 4.640 0.000 0.000 0.265 225 D C 0.670 176.982 176.300 0.019 0.000 1.284 225 D CA 0.444 54.448 54.000 0.006 0.000 0.944 225 D CB 0.261 41.049 40.800 -0.019 0.000 1.121 225 D HN 0.126 nan 8.370 nan 0.000 0.525 226 R N 2.061 122.586 120.500 0.042 0.000 3.776 226 R HA -0.142 4.198 4.340 0.000 0.000 0.312 226 R C 0.735 177.105 176.300 0.117 0.000 1.181 226 R CA 0.833 56.971 56.100 0.064 0.000 0.836 226 R CB -1.837 28.480 30.300 0.028 0.000 1.324 226 R HN 0.537 nan 8.270 nan 0.000 0.501 227 G N -0.493 108.383 108.800 0.125 0.000 3.979 227 G HA2 0.369 4.329 3.960 0.000 0.000 0.287 227 G HA3 0.369 4.329 3.960 0.000 0.000 0.287 227 G C -0.251 174.766 174.900 0.195 0.000 1.011 227 G CA -0.050 45.154 45.100 0.172 0.000 0.818 227 G HN 0.049 nan 8.290 nan 0.000 0.470 228 V N 2.373 122.401 119.914 0.190 0.000 2.333 228 V HA 0.566 4.686 4.120 0.000 0.000 0.274 228 V C -0.223 176.039 176.094 0.280 0.000 1.028 228 V CA -0.379 62.072 62.300 0.252 0.000 0.851 228 V CB 0.879 32.851 31.823 0.247 0.000 1.000 228 V HN 0.204 nan 8.190 nan 0.000 0.456 229 L N 6.076 127.487 121.223 0.314 0.000 2.354 229 L HA 0.879 5.219 4.340 0.000 0.000 0.264 229 L C -0.201 176.750 176.870 0.136 0.000 1.008 229 L CA -0.929 54.035 54.840 0.207 0.000 0.819 229 L CB 2.304 44.468 42.059 0.174 0.000 1.339 229 L HN 0.744 nan 8.230 nan 0.000 0.420 230 R N -0.009 120.471 120.500 -0.034 0.000 2.734 230 R HA 0.547 4.887 4.340 0.000 0.000 0.271 230 R C -1.223 175.005 176.300 -0.120 0.000 1.021 230 R CA -1.098 54.873 56.100 -0.216 0.000 0.893 230 R CB 1.449 31.330 30.300 -0.697 0.000 1.244 230 R HN 0.362 nan 8.270 nan 0.000 0.464 231 R N 1.631 122.061 120.500 -0.116 0.000 2.442 231 R HA 0.324 4.664 4.340 0.000 0.000 0.291 231 R C -0.617 175.641 176.300 -0.070 0.000 1.069 231 R CA 0.164 56.222 56.100 -0.070 0.000 1.022 231 R CB 0.478 30.739 30.300 -0.063 0.000 0.976 231 R HN 0.581 nan 8.270 nan 0.000 0.443 232 V N 1.283 121.168 119.914 -0.048 0.000 3.417 232 V HA -0.138 3.982 4.120 0.000 0.000 0.490 232 V C -0.168 175.906 176.094 -0.034 0.000 0.682 232 V CA 0.874 63.149 62.300 -0.041 0.000 2.037 232 V CB -0.929 30.866 31.823 -0.047 0.000 2.479 232 V HN 1.385 nan 8.190 nan 0.000 0.504 233 A N 0.000 122.805 122.820 -0.026 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 233 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486