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 1fat_1_D DATA FIRST_RESID 1 DATA SEQUENCE SNDIYFNFQR FNETNLILQR DASVSSSGQL RLTNLXXNGE PRVGSLGRAF DATA SEQUENCE YSAPIQIWDN TTGTVASFAT SFTFNIQVPN NAGPADGLAF ALVPVGSQPK DATA SEQUENCE DKGGFLGLFD GSNSNFHTVA VEFDTLYNKD WDPTERHIGI DVNSIRSIKT DATA SEQUENCE TRWDFVNGEN AEVLITYDSS TNLLVASLVY PSQKTSFIVS DTVDLKSVLP DATA SEQUENCE EWVSVGFSAT TGINKGNVET NDVLSWSFAS KLS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 N N 2.093 120.817 118.700 0.039 0.000 2.732 2 N HA 0.132 4.851 4.740 -0.034 0.000 0.235 2 N C -1.866 173.679 175.510 0.058 0.000 1.466 2 N CA -0.247 52.834 53.050 0.050 0.000 0.751 2 N CB 0.632 39.144 38.487 0.043 0.000 1.317 2 N HN 0.544 nan 8.380 nan 0.000 0.525 3 D N 1.384 121.820 120.400 0.061 0.000 2.329 3 D HA 0.412 5.031 4.640 -0.034 0.000 0.246 3 D C 0.114 176.474 176.300 0.101 0.000 1.111 3 D CA 0.016 54.056 54.000 0.067 0.000 0.941 3 D CB 1.960 42.786 40.800 0.044 0.000 1.169 3 D HN 0.308 nan 8.370 nan 0.000 0.441 4 I N 0.245 120.881 120.570 0.111 0.000 2.841 4 I HA 0.513 4.662 4.170 -0.034 0.000 0.298 4 I C -2.271 173.924 176.117 0.131 0.000 1.304 4 I CA -0.794 60.598 61.300 0.152 0.000 1.019 4 I CB 2.064 40.182 38.000 0.196 0.000 1.282 4 I HN 0.398 nan 8.210 nan 0.000 0.432 5 Y N 7.565 127.836 120.300 -0.048 0.000 2.465 5 Y HA 0.665 5.195 4.550 -0.033 0.000 0.323 5 Y C -2.220 173.606 175.900 -0.122 0.000 1.191 5 Y CA -1.051 56.930 58.100 -0.198 0.000 1.082 5 Y CB 1.304 39.678 38.460 -0.142 0.000 1.334 5 Y HN 0.624 nan 8.280 nan 0.000 0.449 6 F N 2.441 121.584 119.950 -1.346 0.000 2.686 6 F HA 0.739 5.247 4.527 -0.031 0.000 0.311 6 F C -1.918 173.009 175.800 -1.456 0.000 1.128 6 F CA -1.279 55.967 58.000 -1.256 0.000 0.946 6 F CB 1.811 40.215 39.000 -0.994 0.000 1.336 6 F HN 0.487 nan 8.300 nan 0.000 0.457 7 N N 0.905 119.209 118.700 -0.661 0.000 2.655 7 N HA 0.444 5.163 4.740 -0.034 0.000 0.277 7 N C -2.444 172.960 175.510 -0.176 0.000 1.177 7 N CA -0.387 52.380 53.050 -0.472 0.000 0.882 7 N CB 0.822 39.167 38.487 -0.237 0.000 1.481 7 N HN 0.566 nan 8.380 nan 0.000 0.547 8 F N 1.911 121.813 119.950 -0.080 0.000 2.385 8 F HA 0.401 4.907 4.527 -0.035 0.000 0.360 8 F C 1.462 177.145 175.800 -0.196 0.000 1.122 8 F CA -0.681 57.186 58.000 -0.222 0.000 1.090 8 F CB 1.895 40.587 39.000 -0.512 0.000 1.150 8 F HN 0.540 nan 8.300 nan 0.000 0.472 9 Q N 1.726 121.573 119.800 0.079 0.000 2.360 9 Q HA 0.151 4.471 4.340 -0.034 0.000 0.202 9 Q C -0.140 175.892 176.000 0.053 0.000 0.915 9 Q CA 0.005 55.851 55.803 0.072 0.000 0.943 9 Q CB 0.548 29.334 28.738 0.080 0.000 1.064 9 Q HN 0.655 nan 8.270 nan 0.000 0.511 10 R N -1.393 119.083 120.500 -0.039 0.000 2.647 10 R HA 0.227 4.546 4.340 -0.034 0.000 0.260 10 R C -1.758 174.476 176.300 -0.110 0.000 1.154 10 R CA -0.544 55.570 56.100 0.023 0.000 1.029 10 R CB -0.094 30.242 30.300 0.060 0.000 1.262 10 R HN -0.216 nan 8.270 nan 0.000 0.437 11 F N 2.229 122.215 119.950 0.060 0.000 2.382 11 F HA 0.502 5.007 4.527 -0.036 0.000 0.331 11 F C 0.848 176.607 175.800 -0.068 0.000 1.121 11 F CA -0.110 57.877 58.000 -0.021 0.000 1.183 11 F CB 1.087 40.112 39.000 0.042 0.000 1.207 11 F HN 0.590 nan 8.300 nan 0.000 0.555 12 N N 1.029 119.758 118.700 0.049 0.000 2.308 12 N HA 0.051 4.770 4.740 -0.034 0.000 0.283 12 N C 0.148 175.656 175.510 -0.005 0.000 1.105 12 N CA -0.373 52.677 53.050 -0.000 0.000 0.840 12 N CB 1.805 40.253 38.487 -0.065 0.000 1.633 12 N HN 0.720 nan 8.380 nan 0.000 0.476 13 E N 1.368 121.572 120.200 0.007 0.000 2.516 13 E HA -0.092 4.238 4.350 -0.034 0.000 0.199 13 E C 1.133 177.722 176.600 -0.019 0.000 1.069 13 E CA 0.906 57.308 56.400 0.005 0.000 0.876 13 E CB -0.510 29.192 29.700 0.004 0.000 0.843 13 E HN 0.715 nan 8.360 nan 0.000 0.530 14 T N 0.532 115.061 114.554 -0.041 0.000 2.951 14 T HA -0.114 4.216 4.350 -0.034 0.000 0.268 14 T C 1.118 175.775 174.700 -0.072 0.000 1.073 14 T CA 1.056 63.126 62.100 -0.051 0.000 1.134 14 T CB -0.405 68.435 68.868 -0.046 0.000 0.884 14 T HN 0.233 nan 8.240 nan 0.000 0.479 15 N N 0.474 119.118 118.700 -0.094 0.000 2.328 15 N HA 0.323 5.042 4.740 -0.034 0.000 0.247 15 N C -0.869 174.586 175.510 -0.091 0.000 1.165 15 N CA -0.514 52.461 53.050 -0.126 0.000 0.873 15 N CB 0.071 38.492 38.487 -0.111 0.000 1.125 15 N HN 0.265 nan 8.380 nan 0.000 0.513 16 L N 0.481 121.692 121.223 -0.019 0.000 2.370 16 L HA 0.586 4.906 4.340 -0.034 0.000 0.266 16 L C -0.537 176.366 176.870 0.055 0.000 1.002 16 L CA -1.041 53.847 54.840 0.080 0.000 0.818 16 L CB 2.175 44.308 42.059 0.123 0.000 1.325 16 L HN 0.073 nan 8.230 nan 0.000 0.418 17 I N 4.076 124.715 120.570 0.114 0.000 2.328 17 I HA 0.366 4.516 4.170 -0.034 0.000 0.287 17 I C -0.723 175.470 176.117 0.127 0.000 1.012 17 I CA -0.395 60.974 61.300 0.115 0.000 1.195 17 I CB 0.890 38.993 38.000 0.173 0.000 1.350 17 I HN 0.273 nan 8.210 nan 0.000 0.464 18 L N 7.043 128.303 121.223 0.062 0.000 2.307 18 L HA 0.501 4.821 4.340 -0.034 0.000 0.284 18 L C -0.387 176.501 176.870 0.031 0.000 1.023 18 L CA -0.587 54.268 54.840 0.024 0.000 0.810 18 L CB 1.282 43.339 42.059 -0.003 0.000 1.231 18 L HN 0.540 nan 8.230 nan 0.000 0.423 19 Q N 3.605 123.418 119.800 0.022 0.000 2.353 19 Q HA 0.547 4.866 4.340 -0.034 0.000 0.268 19 Q C -0.379 175.618 176.000 -0.005 0.000 1.045 19 Q CA -0.860 54.960 55.803 0.028 0.000 0.811 19 Q CB 2.665 31.449 28.738 0.077 0.000 1.305 19 Q HN 0.500 nan 8.270 nan 0.000 0.447 20 R N 0.985 121.482 120.500 -0.004 0.000 3.923 20 R HA -0.221 4.098 4.340 -0.034 0.000 0.400 20 R C 0.153 176.441 176.300 -0.021 0.000 0.241 20 R CA 1.773 57.866 56.100 -0.012 0.000 1.284 20 R CB -1.396 28.896 30.300 -0.013 0.000 1.006 20 R HN 0.818 nan 8.270 nan 0.000 0.559 21 D N 1.763 122.146 120.400 -0.028 0.000 2.363 21 D HA 0.177 4.796 4.640 -0.034 0.000 0.226 21 D C 0.579 176.851 176.300 -0.048 0.000 1.020 21 D CA 0.906 54.886 54.000 -0.033 0.000 0.892 21 D CB -0.276 40.505 40.800 -0.031 0.000 0.900 21 D HN 0.516 nan 8.370 nan 0.000 0.531 22 A N 0.915 123.699 122.820 -0.060 0.000 2.498 22 A HA 0.416 4.716 4.320 -0.034 0.000 0.239 22 A C 0.708 178.252 177.584 -0.067 0.000 1.068 22 A CA 0.045 52.032 52.037 -0.084 0.000 0.766 22 A CB 0.256 19.195 19.000 -0.100 0.000 1.003 22 A HN 0.197 nan 8.150 nan 0.000 0.497 23 S N -0.202 115.450 115.700 -0.081 0.000 2.587 23 S HA 0.577 5.026 4.470 -0.034 0.000 0.269 23 S C -1.195 173.362 174.600 -0.071 0.000 1.154 23 S CA -0.706 57.459 58.200 -0.058 0.000 0.824 23 S CB 1.005 64.179 63.200 -0.042 0.000 1.118 23 S HN 1.063 nan 8.310 nan 0.000 0.462 24 V N 2.795 122.686 119.914 -0.039 0.000 2.417 24 V HA 0.673 4.772 4.120 -0.034 0.000 0.291 24 V C 0.749 176.840 176.094 -0.006 0.000 1.024 24 V CA -0.303 61.982 62.300 -0.025 0.000 0.861 24 V CB 1.369 33.209 31.823 0.027 0.000 0.985 24 V HN 1.143 nan 8.190 nan 0.000 0.436 25 S N 3.253 118.951 115.700 -0.004 0.000 2.608 25 S HA 0.120 4.569 4.470 -0.034 0.000 0.261 25 S C 1.422 176.037 174.600 0.025 0.000 1.314 25 S CA 0.081 58.286 58.200 0.007 0.000 0.992 25 S CB 1.053 64.257 63.200 0.007 0.000 0.935 25 S HN 0.949 nan 8.310 nan 0.000 0.564 26 S N 0.679 116.392 115.700 0.021 0.000 2.465 26 S HA -0.106 4.343 4.470 -0.034 0.000 0.241 26 S C 1.440 176.061 174.600 0.035 0.000 1.000 26 S CA 0.818 59.033 58.200 0.024 0.000 0.964 26 S CB -0.968 62.243 63.200 0.018 0.000 0.763 26 S HN 0.935 nan 8.310 nan 0.000 0.512 27 S N 0.372 116.097 115.700 0.042 0.000 2.577 27 S HA 0.530 4.980 4.470 -0.034 0.000 0.219 27 S C 1.236 175.887 174.600 0.085 0.000 0.962 27 S CA -0.046 58.187 58.200 0.055 0.000 0.921 27 S CB -0.162 63.068 63.200 0.050 0.000 0.789 27 S HN 1.181 nan 8.310 nan 0.000 0.497 28 G N 1.290 110.148 108.800 0.096 0.000 2.225 28 G HA2 -0.226 3.713 3.960 -0.034 0.000 0.264 28 G HA3 -0.226 3.713 3.960 -0.034 0.000 0.264 28 G C -0.407 174.650 174.900 0.262 0.000 1.060 28 G CA -0.284 44.916 45.100 0.166 0.000 0.833 28 G HN 0.584 nan 8.290 nan 0.000 0.498 29 Q N -1.080 118.799 119.800 0.132 0.000 2.312 29 Q HA 0.630 4.950 4.340 -0.034 0.000 0.263 29 Q C -0.193 175.710 176.000 -0.162 0.000 0.995 29 Q CA -1.148 54.685 55.803 0.051 0.000 0.853 29 Q CB 2.334 31.083 28.738 0.019 0.000 1.300 29 Q HN 0.290 nan 8.270 nan 0.000 0.448 30 L N 3.355 124.247 121.223 -0.551 0.000 2.315 30 L HA 0.206 4.525 4.340 -0.034 0.000 0.283 30 L C -0.737 175.905 176.870 -0.379 0.000 1.089 30 L CA 0.519 54.980 54.840 -0.631 0.000 0.833 30 L CB 0.195 41.552 42.059 -1.170 0.000 1.170 30 L HN 0.480 nan 8.230 nan 0.000 0.442 31 R N 6.186 126.544 120.500 -0.237 0.000 2.275 31 R HA 0.260 4.580 4.340 -0.034 0.000 0.326 31 R C 0.701 176.903 176.300 -0.164 0.000 0.973 31 R CA -0.505 55.495 56.100 -0.167 0.000 0.854 31 R CB 0.914 31.155 30.300 -0.098 0.000 1.156 31 R HN 0.761 nan 8.270 nan 0.000 0.487 32 L N 1.078 122.188 121.223 -0.188 0.000 2.201 32 L HA -0.074 4.246 4.340 -0.034 0.000 0.212 32 L C 1.033 177.836 176.870 -0.111 0.000 1.105 32 L CA 1.220 55.958 54.840 -0.170 0.000 0.775 32 L CB -0.140 41.796 42.059 -0.205 0.000 0.913 32 L HN 0.623 nan 8.230 nan 0.000 0.440 33 T N -4.225 110.277 114.554 -0.087 0.000 2.907 33 T HA 0.377 4.707 4.350 -0.034 0.000 0.292 33 T C -0.037 174.639 174.700 -0.040 0.000 1.043 33 T CA -1.029 61.038 62.100 -0.056 0.000 1.003 33 T CB 1.834 70.676 68.868 -0.043 0.000 1.084 33 T HN -0.169 nan 8.240 nan 0.000 0.483 34 N N 0.550 119.233 118.700 -0.029 0.000 2.260 34 N HA 0.471 5.190 4.740 -0.034 0.000 0.230 34 N C -0.274 175.229 175.510 -0.012 0.000 1.323 34 N CA -0.200 52.838 53.050 -0.020 0.000 0.897 34 N CB 0.044 38.523 38.487 -0.015 0.000 1.146 34 N HN 0.611 nan 8.380 nan 0.000 0.460 39 G N 0.479 109.282 108.800 0.006 0.000 2.179 39 G HA2 -0.250 3.690 3.960 -0.034 0.000 0.260 39 G HA3 -0.250 3.690 3.960 -0.034 0.000 0.260 39 G C -0.379 174.527 174.900 0.010 0.000 0.977 39 G CA 0.377 45.481 45.100 0.008 0.000 0.641 39 G HN 0.443 nan 8.290 nan 0.000 0.533 40 E N 0.761 120.966 120.200 0.009 0.000 2.183 40 E HA 0.403 4.732 4.350 -0.034 0.000 0.271 40 E C -2.710 173.896 176.600 0.009 0.000 0.919 40 E CA -2.096 54.311 56.400 0.011 0.000 0.781 40 E CB 1.848 31.554 29.700 0.010 0.000 1.140 40 E HN 0.018 nan 8.360 nan 0.000 0.402 41 P HA -0.041 nan 4.420 nan 0.000 0.260 41 P C -0.059 177.244 177.300 0.005 0.000 1.185 41 P CA 0.428 63.533 63.100 0.009 0.000 0.763 41 P CB 0.347 32.055 31.700 0.014 0.000 0.776 42 R N 3.061 123.561 120.500 0.001 0.000 2.694 42 R HA 0.222 4.541 4.340 -0.034 0.000 0.268 42 R C -0.514 175.787 176.300 0.001 0.000 1.061 42 R CA -0.389 55.711 56.100 0.001 0.000 1.133 42 R CB 0.379 30.678 30.300 -0.002 0.000 1.020 42 R HN 0.195 nan 8.270 nan 0.000 0.475 43 V N 2.972 122.888 119.914 0.003 0.000 2.686 43 V HA 0.273 4.372 4.120 -0.034 0.000 0.295 43 V C 1.068 177.166 176.094 0.006 0.000 1.057 43 V CA 0.785 63.088 62.300 0.005 0.000 1.012 43 V CB 1.320 33.147 31.823 0.006 0.000 1.006 43 V HN 1.105 nan 8.190 nan 0.000 0.477 44 G N 3.461 112.267 108.800 0.010 0.000 2.225 44 G HA2 -0.248 3.692 3.960 -0.034 0.000 0.267 44 G HA3 -0.248 3.692 3.960 -0.034 0.000 0.267 44 G C 0.347 175.253 174.900 0.010 0.000 1.024 44 G CA 0.539 45.648 45.100 0.015 0.000 0.784 44 G HN 0.876 nan 8.290 nan 0.000 0.507 45 S N -0.956 114.746 115.700 0.003 0.000 2.584 45 S HA 0.739 5.188 4.470 -0.034 0.000 0.273 45 S C 0.045 174.641 174.600 -0.006 0.000 1.311 45 S CA -0.293 57.904 58.200 -0.005 0.000 1.034 45 S CB 1.047 64.240 63.200 -0.011 0.000 0.939 45 S HN 0.959 nan 8.310 nan 0.000 0.513 46 L N 3.529 124.744 121.223 -0.014 0.000 2.516 46 L HA 0.719 5.038 4.340 -0.034 0.000 0.267 46 L C -0.484 176.365 176.870 -0.035 0.000 0.957 46 L CA -0.235 54.594 54.840 -0.019 0.000 0.860 46 L CB 1.429 43.484 42.059 -0.007 0.000 1.265 46 L HN 0.824 nan 8.230 nan 0.000 0.403 47 G N 4.822 113.587 108.800 -0.057 0.000 2.719 47 G HA2 0.648 4.588 3.960 -0.034 0.000 0.298 47 G HA3 0.648 4.588 3.960 -0.034 0.000 0.298 47 G C -1.584 173.244 174.900 -0.120 0.000 1.433 47 G CA -0.639 44.414 45.100 -0.078 0.000 1.034 47 G HN 0.524 nan 8.290 nan 0.000 0.517 48 R N 0.410 120.831 120.500 -0.131 0.000 2.803 48 R HA 0.842 5.162 4.340 -0.034 0.000 0.276 48 R C -0.944 175.152 176.300 -0.340 0.000 0.978 48 R CA -0.966 54.975 56.100 -0.265 0.000 0.939 48 R CB 2.661 32.868 30.300 -0.156 0.000 1.179 48 R HN 0.722 nan 8.270 nan 0.000 0.472 49 A N 2.440 124.871 122.820 -0.648 0.000 2.459 49 A HA 0.745 5.044 4.320 -0.034 0.000 0.296 49 A C -1.487 175.691 177.584 -0.677 0.000 1.039 49 A CA -0.614 51.173 52.037 -0.417 0.000 0.698 49 A CB 0.946 19.836 19.000 -0.183 0.000 1.261 49 A HN 0.555 nan 8.150 nan 0.000 0.405 50 F N 0.202 120.199 119.950 0.078 0.000 2.603 50 F HA 0.545 5.051 4.527 -0.035 0.000 0.317 50 F C -0.282 175.683 175.800 0.274 0.000 1.066 50 F CA -0.792 57.289 58.000 0.135 0.000 0.941 50 F CB 1.376 40.390 39.000 0.024 0.000 1.291 50 F HN 0.629 nan 8.300 nan 0.000 0.472 51 Y N 1.239 121.806 120.300 0.445 0.000 2.359 51 Y HA 0.186 4.722 4.550 -0.024 0.000 0.330 51 Y C 1.496 177.478 175.900 0.136 0.000 1.143 51 Y CA -0.489 57.749 58.100 0.229 0.000 1.318 51 Y CB 1.350 39.840 38.460 0.049 0.000 1.234 51 Y HN 0.654 nan 8.280 nan 0.000 0.522 52 S N 3.430 118.743 115.700 -0.645 0.000 2.442 52 S HA 0.048 4.498 4.470 -0.034 0.000 0.236 52 S C 0.776 175.104 174.600 -0.453 0.000 1.007 52 S CA 0.336 58.251 58.200 -0.476 0.000 0.965 52 S CB -0.431 62.547 63.200 -0.370 0.000 0.773 52 S HN 0.767 nan 8.310 nan 0.000 0.504 53 A N 2.763 125.176 122.820 -0.679 0.000 2.274 53 A HA 0.710 5.009 4.320 -0.034 0.000 0.309 53 A C -2.595 175.051 177.584 0.103 0.000 1.226 53 A CA -1.985 49.962 52.037 -0.150 0.000 0.853 53 A CB 0.285 19.309 19.000 0.039 0.000 1.146 53 A HN 0.205 nan 8.150 nan 0.000 0.518 54 P HA 0.219 nan 4.420 nan 0.000 0.269 54 P C -0.614 176.914 177.300 0.380 0.000 1.217 54 P CA 0.119 63.354 63.100 0.225 0.000 0.783 54 P CB 0.433 32.266 31.700 0.220 0.000 0.898 55 I N 1.344 122.086 120.570 0.287 0.000 2.569 55 I HA 0.304 4.454 4.170 -0.034 0.000 0.296 55 I C 0.224 176.239 176.117 -0.170 0.000 1.028 55 I CA -0.742 60.635 61.300 0.128 0.000 1.082 55 I CB 1.428 39.446 38.000 0.031 0.000 1.264 55 I HN 0.360 nan 8.210 nan 0.000 0.429 56 Q N 3.770 123.202 119.800 -0.614 0.000 2.349 56 Q HA 0.280 4.599 4.340 -0.034 0.000 0.254 56 Q C 0.167 175.878 176.000 -0.483 0.000 0.980 56 Q CA -0.228 54.853 55.803 -1.204 0.000 0.924 56 Q CB 1.222 28.894 28.738 -1.776 0.000 1.209 56 Q HN 0.607 nan 8.270 nan 0.000 0.445 57 I N 5.582 125.967 120.570 -0.308 0.000 2.852 57 I HA 0.114 4.264 4.170 -0.034 0.000 0.264 57 I C -0.363 175.861 176.117 0.179 0.000 1.179 57 I CA 0.580 61.889 61.300 0.013 0.000 1.480 57 I CB 0.357 38.421 38.000 0.108 0.000 1.111 57 I HN 0.668 nan 8.210 nan 0.000 0.441 58 W N -0.950 120.247 121.300 -0.171 0.000 3.005 58 W HA 0.444 5.086 4.660 -0.031 0.000 0.343 58 W C -1.913 174.538 176.519 -0.114 0.000 1.243 58 W CA -1.098 56.193 57.345 -0.090 0.000 1.186 58 W CB 0.396 29.845 29.460 -0.018 0.000 1.453 58 W HN -0.244 nan 8.180 nan 0.000 0.575 59 D N 1.622 121.986 120.400 -0.061 0.000 2.549 59 D HA 0.162 4.782 4.640 -0.034 0.000 0.251 59 D C 0.331 176.563 176.300 -0.113 0.000 1.153 59 D CA -0.343 53.517 54.000 -0.233 0.000 0.861 59 D CB 1.532 42.297 40.800 -0.058 0.000 1.207 59 D HN 0.412 nan 8.370 nan 0.000 0.543 60 N N 1.533 120.017 118.700 -0.360 0.000 2.331 60 N HA -0.153 4.566 4.740 -0.034 0.000 0.180 60 N C 1.701 177.250 175.510 0.065 0.000 1.019 60 N CA 1.933 54.969 53.050 -0.023 0.000 0.881 60 N CB 0.204 38.638 38.487 -0.088 0.000 0.972 60 N HN 0.555 nan 8.380 nan 0.000 0.435 61 T N -3.519 111.040 114.554 0.008 0.000 2.857 61 T HA -0.090 4.240 4.350 -0.034 0.000 0.266 61 T C 1.806 176.538 174.700 0.054 0.000 1.048 61 T CA 1.812 63.931 62.100 0.032 0.000 1.139 61 T CB -0.883 67.994 68.868 0.016 0.000 0.874 61 T HN 0.281 nan 8.240 nan 0.000 0.455 62 T N -2.487 112.103 114.554 0.061 0.000 3.037 62 T HA 0.448 4.777 4.350 -0.034 0.000 0.251 62 T C 1.925 176.687 174.700 0.104 0.000 1.079 62 T CA 0.594 62.736 62.100 0.070 0.000 1.067 62 T CB -0.431 68.473 68.868 0.060 0.000 0.948 62 T HN 1.001 nan 8.240 nan 0.000 0.496 63 G N 2.148 111.045 108.800 0.161 0.000 2.153 63 G HA2 -0.258 3.682 3.960 -0.034 0.000 0.252 63 G HA3 -0.258 3.682 3.960 -0.034 0.000 0.252 63 G C 0.219 175.245 174.900 0.209 0.000 0.994 63 G CA 0.517 45.747 45.100 0.216 0.000 0.698 63 G HN 1.127 nan 8.290 nan 0.000 0.521 64 T N -2.392 112.285 114.554 0.204 0.000 2.934 64 T HA 0.753 5.082 4.350 -0.034 0.000 0.283 64 T C -0.017 174.835 174.700 0.254 0.000 1.005 64 T CA -0.417 61.788 62.100 0.176 0.000 1.041 64 T CB 2.957 71.895 68.868 0.116 0.000 1.042 64 T HN 0.797 nan 8.240 nan 0.000 0.505 65 V N 0.907 120.947 119.914 0.210 0.000 2.769 65 V HA 0.760 4.860 4.120 -0.034 0.000 0.312 65 V C 0.490 176.723 176.094 0.232 0.000 1.061 65 V CA -1.279 61.179 62.300 0.263 0.000 0.931 65 V CB 1.654 33.620 31.823 0.237 0.000 1.010 65 V HN 1.337 nan 8.190 nan 0.000 0.433 66 A N 2.435 125.414 122.820 0.265 0.000 2.322 66 A HA 0.753 5.053 4.320 -0.034 0.000 0.269 66 A C 0.269 178.059 177.584 0.344 0.000 1.094 66 A CA -0.198 51.990 52.037 0.251 0.000 0.807 66 A CB 0.604 19.745 19.000 0.235 0.000 1.047 66 A HN 0.763 nan 8.150 nan 0.000 0.487 67 S N -0.325 115.515 115.700 0.234 0.000 2.651 67 S HA 0.831 5.280 4.470 -0.034 0.000 0.291 67 S C -0.697 174.045 174.600 0.236 0.000 1.141 67 S CA -0.222 58.080 58.200 0.170 0.000 1.027 67 S CB 0.810 64.018 63.200 0.014 0.000 1.043 67 S HN 0.901 nan 8.310 nan 0.000 0.530 68 F N -1.098 118.904 119.950 0.087 0.000 2.779 68 F HA 0.929 5.438 4.527 -0.031 0.000 0.316 68 F C -1.015 174.714 175.800 -0.118 0.000 1.164 68 F CA -1.363 56.579 58.000 -0.097 0.000 0.924 68 F CB 0.817 39.773 39.000 -0.074 0.000 1.348 68 F HN 0.710 nan 8.300 nan 0.000 0.467 69 A N 0.693 123.535 122.820 0.037 0.000 2.589 69 A HA 0.769 5.068 4.320 -0.034 0.000 0.296 69 A C -1.272 176.266 177.584 -0.077 0.000 1.062 69 A CA -0.220 51.812 52.037 -0.009 0.000 0.686 69 A CB 1.538 20.485 19.000 -0.088 0.000 1.282 69 A HN 1.311 nan 8.150 nan 0.000 0.404 70 T N -0.056 114.542 114.554 0.073 0.000 2.843 70 T HA 0.815 5.145 4.350 -0.034 0.000 0.302 70 T C -1.130 173.691 174.700 0.203 0.000 1.232 70 T CA 0.350 62.557 62.100 0.179 0.000 1.009 70 T CB 1.435 70.550 68.868 0.411 0.000 1.254 70 T HN 2.237 nan 8.240 nan 0.000 0.504 71 S N 2.071 117.991 115.700 0.367 0.000 2.533 71 S HA 0.879 5.329 4.470 -0.034 0.000 0.271 71 S C -1.374 173.551 174.600 0.541 0.000 1.143 71 S CA -0.858 57.478 58.200 0.227 0.000 0.891 71 S CB 1.214 64.470 63.200 0.092 0.000 1.105 71 S HN 0.967 nan 8.310 nan 0.000 0.468 72 F N -1.560 118.544 119.950 0.257 0.000 2.686 72 F HA 0.846 5.353 4.527 -0.032 0.000 0.311 72 F C -0.903 174.966 175.800 0.114 0.000 1.128 72 F CA -0.917 57.250 58.000 0.279 0.000 0.946 72 F CB 1.267 40.464 39.000 0.329 0.000 1.336 72 F HN 0.479 nan 8.300 nan 0.000 0.457 73 T N 2.693 117.426 114.554 0.300 0.000 2.815 73 T HA 0.627 4.957 4.350 -0.034 0.000 0.289 73 T C -1.154 173.635 174.700 0.147 0.000 1.000 73 T CA -0.422 61.717 62.100 0.066 0.000 0.958 73 T CB 0.619 69.522 68.868 0.057 0.000 0.944 73 T HN 0.616 nan 8.240 nan 0.000 0.442 74 F N 1.381 121.320 119.950 -0.018 0.000 2.575 74 F HA 0.791 5.297 4.527 -0.034 0.000 0.330 74 F C -0.391 175.400 175.800 -0.014 0.000 1.056 74 F CA -1.283 56.687 58.000 -0.051 0.000 0.964 74 F CB 1.455 40.390 39.000 -0.108 0.000 1.258 74 F HN 0.342 nan 8.300 nan 0.000 0.484 75 N N 2.400 121.304 118.700 0.339 0.000 2.500 75 N HA 0.380 5.100 4.740 -0.034 0.000 0.291 75 N C -2.010 173.694 175.510 0.324 0.000 1.092 75 N CA -0.272 52.927 53.050 0.249 0.000 0.890 75 N CB 1.648 40.208 38.487 0.122 0.000 1.466 75 N HN 0.789 nan 8.380 nan 0.000 0.507 76 I N 2.267 123.097 120.570 0.433 0.000 2.339 76 I HA 0.240 4.390 4.170 -0.034 0.000 0.290 76 I C -0.091 176.228 176.117 0.337 0.000 0.994 76 I CA -0.623 60.914 61.300 0.395 0.000 1.191 76 I CB 1.896 40.241 38.000 0.575 0.000 1.343 76 I HN 0.423 nan 8.210 nan 0.000 0.458 77 Q N 5.790 125.725 119.800 0.226 0.000 2.325 77 Q HA 0.508 4.828 4.340 -0.034 0.000 0.270 77 Q C -1.604 174.491 176.000 0.158 0.000 1.020 77 Q CA -0.586 55.321 55.803 0.173 0.000 0.785 77 Q CB 2.045 30.846 28.738 0.105 0.000 1.259 77 Q HN 0.519 nan 8.270 nan 0.000 0.452 78 V N 6.332 126.353 119.914 0.178 0.000 2.439 78 V HA 0.516 4.615 4.120 -0.034 0.000 0.282 78 V C -1.917 174.225 176.094 0.079 0.000 1.039 78 V CA -1.544 60.832 62.300 0.126 0.000 0.913 78 V CB 0.977 32.889 31.823 0.148 0.000 0.983 78 V HN 0.827 nan 8.190 nan 0.000 0.460 79 P HA 0.158 nan 4.420 nan 0.000 0.274 79 P C -0.493 176.826 177.300 0.032 0.000 1.237 79 P CA -0.607 62.515 63.100 0.037 0.000 0.793 79 P CB 0.560 32.277 31.700 0.028 0.000 0.977 80 N N 2.480 121.195 118.700 0.024 0.000 2.412 80 N HA -0.061 4.659 4.740 -0.034 0.000 0.254 80 N C 0.352 175.871 175.510 0.016 0.000 1.232 80 N CA 0.716 53.777 53.050 0.019 0.000 0.880 80 N CB -0.594 37.901 38.487 0.013 0.000 1.076 80 N HN 0.403 nan 8.380 nan 0.000 0.458 81 N N -0.937 117.772 118.700 0.015 0.000 2.681 81 N HA -0.192 4.527 4.740 -0.034 0.000 0.259 81 N C -0.962 174.554 175.510 0.011 0.000 1.066 81 N CA 0.975 54.031 53.050 0.011 0.000 0.717 81 N CB -1.199 37.292 38.487 0.008 0.000 0.885 81 N HN 0.708 nan 8.380 nan 0.000 0.547 82 A N -1.180 121.649 122.820 0.015 0.000 2.601 82 A HA 0.873 5.173 4.320 -0.034 0.000 0.291 82 A C -0.112 177.481 177.584 0.014 0.000 1.075 82 A CA -0.100 51.945 52.037 0.013 0.000 0.671 82 A CB 1.388 20.398 19.000 0.017 0.000 1.277 82 A HN 0.514 nan 8.150 nan 0.000 0.417 83 G N -0.088 108.713 108.800 0.002 0.000 2.481 83 G HA2 0.695 4.635 3.960 -0.034 0.000 0.315 83 G HA3 0.695 4.635 3.960 -0.034 0.000 0.315 83 G C -3.241 171.634 174.900 -0.041 0.000 1.231 83 G CA -1.784 43.308 45.100 -0.013 0.000 0.968 83 G HN 0.438 nan 8.290 nan 0.000 0.482 84 P HA 0.405 nan 4.420 nan 0.000 0.268 84 P C -0.241 176.972 177.300 -0.144 0.000 1.204 84 P CA 0.391 63.371 63.100 -0.201 0.000 0.768 84 P CB 1.259 32.641 31.700 -0.529 0.000 0.842 85 A N 2.296 125.055 122.820 -0.103 0.000 2.585 85 A HA 0.274 4.573 4.320 -0.034 0.000 0.299 85 A C -0.185 177.380 177.584 -0.033 0.000 1.047 85 A CA -0.402 51.600 52.037 -0.059 0.000 0.723 85 A CB 0.563 19.541 19.000 -0.037 0.000 1.275 85 A HN 0.437 nan 8.150 nan 0.000 0.408 86 D N 0.188 120.580 120.400 -0.014 0.000 2.454 86 D HA 0.419 5.038 4.640 -0.034 0.000 0.219 86 D C 0.788 177.095 176.300 0.011 0.000 1.081 86 D CA 1.744 55.743 54.000 -0.002 0.000 0.867 86 D CB 1.277 42.090 40.800 0.022 0.000 1.054 86 D HN 1.455 nan 8.370 nan 0.000 0.500 87 G N 0.451 109.258 108.800 0.013 0.000 2.359 87 G HA2 0.254 4.194 3.960 -0.034 0.000 0.293 87 G HA3 0.254 4.194 3.960 -0.034 0.000 0.293 87 G C -2.192 172.717 174.900 0.015 0.000 1.300 87 G CA -0.650 44.475 45.100 0.041 0.000 0.888 87 G HN 0.130 nan 8.290 nan 0.000 0.541 88 L N -0.439 120.801 121.223 0.029 0.000 2.445 88 L HA 0.888 5.208 4.340 -0.034 0.000 0.262 88 L C -0.524 176.421 176.870 0.126 0.000 0.974 88 L CA -0.592 54.226 54.840 -0.036 0.000 0.822 88 L CB 1.921 43.814 42.059 -0.276 0.000 1.339 88 L HN 1.899 nan 8.230 nan 0.000 0.409 89 A N 3.208 126.101 122.820 0.122 0.000 2.486 89 A HA 0.611 4.911 4.320 -0.034 0.000 0.300 89 A C -1.790 175.943 177.584 0.248 0.000 1.048 89 A CA -0.426 51.756 52.037 0.243 0.000 0.696 89 A CB 1.381 20.464 19.000 0.138 0.000 1.278 89 A HN 0.649 nan 8.150 nan 0.000 0.405 90 F N 2.455 122.524 119.950 0.199 0.000 2.404 90 F HA 0.711 5.218 4.527 -0.033 0.000 0.345 90 F C 0.165 175.952 175.800 -0.021 0.000 1.110 90 F CA 0.116 58.082 58.000 -0.057 0.000 1.130 90 F CB 1.000 40.051 39.000 0.086 0.000 1.129 90 F HN 0.868 nan 8.300 nan 0.000 0.500 91 A N 5.958 128.296 122.820 -0.803 0.000 2.498 91 A HA 0.800 5.100 4.320 -0.034 0.000 0.298 91 A C -2.047 175.200 177.584 -0.561 0.000 1.075 91 A CA -0.772 50.984 52.037 -0.468 0.000 0.714 91 A CB 1.438 20.316 19.000 -0.203 0.000 1.299 91 A HN 0.722 nan 8.150 nan 0.000 0.407 92 L N 1.340 122.405 121.223 -0.263 0.000 2.319 92 L HA 0.681 5.000 4.340 -0.034 0.000 0.281 92 L C -0.294 176.520 176.870 -0.094 0.000 1.005 92 L CA -0.242 54.483 54.840 -0.191 0.000 0.828 92 L CB 1.462 43.458 42.059 -0.105 0.000 1.227 92 L HN 0.488 nan 8.230 nan 0.000 0.415 93 V N 4.604 124.446 119.914 -0.121 0.000 3.040 93 V HA 0.622 4.722 4.120 -0.034 0.000 0.312 93 V C -2.270 173.748 176.094 -0.127 0.000 1.115 93 V CA -2.186 60.043 62.300 -0.118 0.000 0.998 93 V CB 3.238 34.947 31.823 -0.191 0.000 1.042 93 V HN 0.485 nan 8.190 nan 0.000 0.433 94 P HA 0.090 nan 4.420 nan 0.000 0.268 94 P C 0.847 178.067 177.300 -0.135 0.000 1.208 94 P CA 0.181 63.246 63.100 -0.058 0.000 0.777 94 P CB 0.598 32.291 31.700 -0.011 0.000 0.875 95 V N 2.870 122.726 119.914 -0.097 0.000 2.252 95 V HA -0.224 3.876 4.120 -0.034 0.000 0.249 95 V C 2.121 178.110 176.094 -0.175 0.000 1.056 95 V CA 2.784 65.005 62.300 -0.130 0.000 1.022 95 V CB -1.535 30.244 31.823 -0.073 0.000 0.641 95 V HN 0.867 nan 8.190 nan 0.000 0.445 96 G N -1.081 107.639 108.800 -0.133 0.000 3.233 96 G HA2 0.034 3.973 3.960 -0.034 0.000 0.227 96 G HA3 0.034 3.973 3.960 -0.034 0.000 0.227 96 G C 0.602 175.422 174.900 -0.133 0.000 1.175 96 G CA 0.505 45.528 45.100 -0.127 0.000 0.781 96 G HN 0.397 nan 8.290 nan 0.000 0.542 97 S N 0.467 116.064 115.700 -0.172 0.000 2.642 97 S HA 0.054 4.504 4.470 -0.034 0.000 0.308 97 S C 0.321 174.850 174.600 -0.119 0.000 1.255 97 S CA 0.207 58.319 58.200 -0.146 0.000 1.057 97 S CB 0.379 63.460 63.200 -0.198 0.000 0.785 97 S HN 0.351 nan 8.310 nan 0.000 0.500 98 Q N 3.707 123.472 119.800 -0.058 0.000 2.248 98 Q HA 0.498 4.817 4.340 -0.034 0.000 0.263 98 Q C -2.334 173.655 176.000 -0.019 0.000 1.007 98 Q CA -2.301 53.486 55.803 -0.027 0.000 0.877 98 Q CB 0.765 29.491 28.738 -0.020 0.000 1.315 98 Q HN 0.461 nan 8.270 nan 0.000 0.454 99 P HA 0.013 nan 4.420 nan 0.000 0.268 99 P C -0.073 177.197 177.300 -0.049 0.000 1.208 99 P CA 0.177 63.265 63.100 -0.021 0.000 0.777 99 P CB 0.776 32.472 31.700 -0.007 0.000 0.875 100 K N 0.973 121.320 120.400 -0.089 0.000 2.066 100 K HA 0.353 4.652 4.320 -0.034 0.000 0.261 100 K C -0.115 176.431 176.600 -0.090 0.000 0.992 100 K CA -0.466 55.750 56.287 -0.119 0.000 1.309 100 K CB -0.455 31.904 32.500 -0.236 0.000 2.459 100 K HN 0.299 nan 8.250 nan 0.000 0.942 101 D N 1.666 121.988 120.400 -0.130 0.000 2.357 101 D HA 0.117 4.736 4.640 -0.034 0.000 0.242 101 D C 0.194 176.559 176.300 0.109 0.000 1.153 101 D CA 0.251 54.235 54.000 -0.027 0.000 0.918 101 D CB 0.638 41.357 40.800 -0.136 0.000 1.181 101 D HN 0.131 nan 8.370 nan 0.000 0.435 102 K N 0.246 120.724 120.400 0.130 0.000 2.440 102 K HA 0.516 4.815 4.320 -0.034 0.000 0.252 102 K C 1.232 177.934 176.600 0.169 0.000 1.044 102 K CA -0.629 55.728 56.287 0.117 0.000 0.962 102 K CB -0.045 32.501 32.500 0.078 0.000 1.269 102 K HN 0.478 nan 8.250 nan 0.000 0.505 103 G N 0.334 109.197 108.800 0.105 0.000 2.672 103 G HA2 -0.413 3.526 3.960 -0.034 0.000 0.324 103 G HA3 -0.413 3.526 3.960 -0.034 0.000 0.324 103 G C 1.100 176.060 174.900 0.100 0.000 1.286 103 G CA 0.572 45.726 45.100 0.090 0.000 1.004 103 G HN 0.761 nan 8.290 nan 0.000 0.548 104 G N -0.978 107.868 108.800 0.078 0.000 2.549 104 G HA2 0.003 3.942 3.960 -0.034 0.000 0.222 104 G HA3 0.003 3.942 3.960 -0.034 0.000 0.222 104 G C 1.438 176.313 174.900 -0.042 0.000 1.100 104 G CA 1.560 46.698 45.100 0.063 0.000 0.739 104 G HN 0.464 nan 8.290 nan 0.000 0.577 105 F N -0.253 119.781 119.950 0.140 0.000 2.797 105 F HA 0.355 4.862 4.527 -0.034 0.000 0.302 105 F C 1.588 177.412 175.800 0.040 0.000 1.130 105 F CA -0.306 57.728 58.000 0.056 0.000 1.387 105 F CB 0.070 39.079 39.000 0.016 0.000 1.107 105 F HN -0.065 nan 8.300 nan 0.000 0.577 106 L N -0.081 121.241 121.223 0.165 0.000 4.491 106 L HA -0.378 3.942 4.340 -0.034 0.000 0.433 106 L C 1.590 178.474 176.870 0.024 0.000 1.135 106 L CA 0.603 55.493 54.840 0.084 0.000 0.971 106 L CB -2.121 39.992 42.059 0.089 0.000 1.949 106 L HN 0.470 nan 8.230 nan 0.000 0.953 107 G N -1.179 107.641 108.800 0.034 0.000 2.205 107 G HA2 -0.350 3.590 3.960 -0.034 0.000 0.261 107 G HA3 -0.350 3.590 3.960 -0.034 0.000 0.261 107 G C 0.612 175.418 174.900 -0.156 0.000 0.980 107 G CA 0.515 45.590 45.100 -0.042 0.000 0.632 107 G HN 0.364 nan 8.290 nan 0.000 0.533 108 L N -1.413 119.651 121.223 -0.265 0.000 2.408 108 L HA 0.491 4.811 4.340 -0.034 0.000 0.215 108 L C 0.981 177.144 176.870 -1.179 0.000 1.081 108 L CA 0.288 54.709 54.840 -0.698 0.000 0.840 108 L CB 0.035 41.566 42.059 -0.879 0.000 1.002 108 L HN 0.181 nan 8.230 nan 0.000 0.468 109 F N -1.678 118.050 119.950 -0.371 0.000 2.654 109 F HA 0.343 4.851 4.527 -0.032 0.000 0.334 109 F C 0.721 176.018 175.800 -0.838 0.000 1.078 109 F CA -0.811 56.717 58.000 -0.787 0.000 0.986 109 F CB 0.845 39.511 39.000 -0.557 0.000 1.362 109 F HN -0.361 nan 8.300 nan 0.000 0.498 110 D N -0.972 119.042 120.400 -0.644 0.000 2.531 110 D HA 0.198 4.818 4.640 -0.034 0.000 0.263 110 D C 1.602 177.498 176.300 -0.673 0.000 1.057 110 D CA 1.350 54.998 54.000 -0.586 0.000 0.909 110 D CB 0.883 41.731 40.800 0.080 0.000 1.236 110 D HN 0.769 nan 8.370 nan 0.000 0.494 111 G N 0.828 109.525 108.800 -0.172 0.000 2.179 111 G HA2 -0.260 3.679 3.960 -0.034 0.000 0.260 111 G HA3 -0.260 3.679 3.960 -0.034 0.000 0.260 111 G C 0.583 175.540 174.900 0.096 0.000 0.977 111 G CA 0.979 46.136 45.100 0.095 0.000 0.641 111 G HN 0.565 nan 8.290 nan 0.000 0.533 112 S N -0.931 114.832 115.700 0.104 0.000 2.690 112 S HA 0.643 5.092 4.470 -0.034 0.000 0.285 112 S C 0.678 175.300 174.600 0.037 0.000 1.135 112 S CA -0.233 58.002 58.200 0.059 0.000 1.020 112 S CB 1.216 64.439 63.200 0.037 0.000 1.159 112 S HN 0.082 nan 8.310 nan 0.000 0.534 113 N N 0.620 119.289 118.700 -0.052 0.000 2.328 113 N HA 0.246 4.965 4.740 -0.034 0.000 0.247 113 N C -0.713 174.632 175.510 -0.275 0.000 1.165 113 N CA -0.042 52.935 53.050 -0.122 0.000 0.873 113 N CB 0.502 38.946 38.487 -0.072 0.000 1.125 113 N HN 0.452 nan 8.380 nan 0.000 0.513 114 S N 0.798 116.243 115.700 -0.426 0.000 2.564 114 S HA 0.045 4.495 4.470 -0.034 0.000 0.278 114 S C 0.440 174.449 174.600 -0.985 0.000 1.333 114 S CA -0.469 57.386 58.200 -0.575 0.000 1.048 114 S CB 1.201 64.105 63.200 -0.494 0.000 0.900 114 S HN 0.332 nan 8.310 nan 0.000 0.505 115 N N 0.814 119.121 118.700 -0.655 0.000 2.430 115 N HA 0.150 4.870 4.740 -0.034 0.000 0.265 115 N C -0.396 174.692 175.510 -0.704 0.000 1.100 115 N CA -0.359 52.298 53.050 -0.655 0.000 0.961 115 N CB 0.211 38.360 38.487 -0.565 0.000 1.075 115 N HN 0.509 nan 8.380 nan 0.000 0.478 116 F N 1.609 121.465 119.950 -0.158 0.000 2.776 116 F HA 0.189 4.695 4.527 -0.036 0.000 0.300 116 F C 0.538 176.340 175.800 0.002 0.000 1.116 116 F CA -0.286 57.683 58.000 -0.052 0.000 1.375 116 F CB -0.497 38.531 39.000 0.046 0.000 1.109 116 F HN 0.630 nan 8.300 nan 0.000 0.585 117 H N -0.122 119.062 119.070 0.190 0.000 2.626 117 H HA -0.163 4.373 4.556 -0.033 0.000 0.317 117 H C -0.413 174.996 175.328 0.135 0.000 1.140 117 H CA 0.636 56.765 56.048 0.134 0.000 1.134 117 H CB -1.967 27.849 29.762 0.090 0.000 1.486 117 H HN 0.111 nan 8.280 nan 0.000 0.417 118 T N 0.153 114.865 114.554 0.263 0.000 2.887 118 T HA 0.658 4.987 4.350 -0.034 0.000 0.288 118 T C -0.144 174.692 174.700 0.225 0.000 1.021 118 T CA -0.713 61.493 62.100 0.176 0.000 1.000 118 T CB 2.647 71.536 68.868 0.034 0.000 1.034 118 T HN 0.055 nan 8.240 nan 0.000 0.467 119 V N 1.578 121.587 119.914 0.158 0.000 2.686 119 V HA 0.916 5.015 4.120 -0.034 0.000 0.306 119 V C -0.549 175.647 176.094 0.171 0.000 1.065 119 V CA -0.618 61.792 62.300 0.185 0.000 0.894 119 V CB 1.670 33.583 31.823 0.149 0.000 1.004 119 V HN 1.179 nan 8.190 nan 0.000 0.424 120 A N 3.702 126.656 122.820 0.223 0.000 2.609 120 A HA 0.924 5.223 4.320 -0.034 0.000 0.291 120 A C -1.724 176.005 177.584 0.242 0.000 1.096 120 A CA -0.585 51.586 52.037 0.222 0.000 0.684 120 A CB 2.222 21.327 19.000 0.175 0.000 1.282 120 A HN 0.704 nan 8.150 nan 0.000 0.412 121 V N 2.168 122.254 119.914 0.287 0.000 2.376 121 V HA 0.407 4.507 4.120 -0.034 0.000 0.287 121 V C -0.169 175.952 176.094 0.045 0.000 1.015 121 V CA -0.362 62.036 62.300 0.163 0.000 0.834 121 V CB 1.204 33.179 31.823 0.253 0.000 1.001 121 V HN 0.999 nan 8.190 nan 0.000 0.428 122 E N 4.123 124.240 120.200 -0.138 0.000 2.248 122 E HA 0.633 4.962 4.350 -0.034 0.000 0.272 122 E C -1.516 174.683 176.600 -0.668 0.000 1.008 122 E CA -0.704 55.588 56.400 -0.181 0.000 0.856 122 E CB 1.659 31.342 29.700 -0.029 0.000 1.120 122 E HN 0.415 nan 8.360 nan 0.000 0.397 123 F N 1.353 121.243 119.950 -0.101 0.000 2.451 123 F HA 0.200 4.706 4.527 -0.035 0.000 0.367 123 F C -0.239 175.572 175.800 0.018 0.000 1.100 123 F CA -0.930 56.936 58.000 -0.224 0.000 1.171 123 F CB 1.059 39.793 39.000 -0.444 0.000 1.405 123 F HN 0.423 nan 8.300 nan 0.000 0.482 124 D N 1.695 122.085 120.400 -0.017 0.000 2.325 124 D HA 0.100 4.719 4.640 -0.034 0.000 0.251 124 D C 1.039 177.345 176.300 0.009 0.000 1.196 124 D CA 0.235 54.177 54.000 -0.097 0.000 0.866 124 D CB 1.327 41.799 40.800 -0.546 0.000 1.101 124 D HN 0.541 nan 8.370 nan 0.000 0.476 125 T N 1.126 115.683 114.554 0.004 0.000 3.105 125 T HA 0.260 4.590 4.350 -0.034 0.000 0.253 125 T C 0.418 175.039 174.700 -0.132 0.000 1.047 125 T CA -0.484 61.515 62.100 -0.167 0.000 0.944 125 T CB 0.225 68.888 68.868 -0.340 0.000 1.016 125 T HN 0.183 nan 8.240 nan 0.000 0.544 126 L N 1.169 122.381 121.223 -0.019 0.000 2.505 126 L HA 0.536 4.855 4.340 -0.034 0.000 0.266 126 L C -1.380 175.554 176.870 0.106 0.000 0.954 126 L CA -1.425 53.428 54.840 0.022 0.000 0.852 126 L CB 1.820 43.870 42.059 -0.014 0.000 1.282 126 L HN 0.246 nan 8.230 nan 0.000 0.403 127 Y N 4.138 124.431 120.300 -0.012 0.000 2.442 127 Y HA 0.359 4.889 4.550 -0.034 0.000 0.330 127 Y C -0.486 175.325 175.900 -0.149 0.000 1.129 127 Y CA -0.024 58.055 58.100 -0.035 0.000 1.365 127 Y CB 0.460 38.891 38.460 -0.049 0.000 1.233 127 Y HN 0.720 nan 8.280 nan 0.000 0.529 128 N N 5.965 124.178 118.700 -0.813 0.000 2.569 128 N HA 0.186 4.905 4.740 -0.034 0.000 0.254 128 N C 0.445 175.093 175.510 -1.437 0.000 1.004 128 N CA -0.701 51.714 53.050 -1.058 0.000 0.904 128 N CB 1.567 39.300 38.487 -1.257 0.000 1.165 128 N HN 0.544 nan 8.380 nan 0.000 0.513 129 K N 1.296 120.904 120.400 -1.321 0.000 2.117 129 K HA -0.284 4.015 4.320 -0.034 0.000 0.215 129 K C 0.364 176.582 176.600 -0.636 0.000 1.053 129 K CA 2.080 57.800 56.287 -0.945 0.000 0.935 129 K CB -0.070 32.161 32.500 -0.447 0.000 0.719 129 K HN 0.571 nan 8.250 nan 0.000 0.460 130 D N -2.307 117.675 120.400 -0.697 0.000 2.263 130 D HA -0.140 4.479 4.640 -0.034 0.000 0.208 130 D C 1.244 177.435 176.300 -0.182 0.000 0.971 130 D CA 1.550 55.300 54.000 -0.416 0.000 0.867 130 D CB -0.016 40.577 40.800 -0.344 0.000 0.929 130 D HN 0.684 nan 8.370 nan 0.000 0.492 131 W N -1.655 119.549 121.300 -0.160 0.000 1.607 131 W HA 0.364 5.004 4.660 -0.033 0.000 0.182 131 W C -0.768 175.686 176.519 -0.108 0.000 0.797 131 W CA -0.487 56.791 57.345 -0.112 0.000 0.869 131 W CB -0.017 29.375 29.460 -0.112 0.000 0.804 131 W HN -0.395 nan 8.180 nan 0.000 0.549 132 D N 4.076 124.369 120.400 -0.179 0.000 2.339 132 D HA 0.283 4.903 4.640 -0.034 0.000 0.245 132 D C -1.839 174.509 176.300 0.080 0.000 1.115 132 D CA -1.450 52.559 54.000 0.015 0.000 0.917 132 D CB 1.088 41.886 40.800 -0.003 0.000 1.192 132 D HN -0.166 nan 8.370 nan 0.000 0.428 133 P HA 0.126 nan 4.420 nan 0.000 0.276 133 P C 0.447 177.807 177.300 0.100 0.000 1.261 133 P CA -0.342 62.750 63.100 -0.013 0.000 0.800 133 P CB 0.664 32.255 31.700 -0.181 0.000 1.066 134 T N -1.029 113.471 114.554 -0.091 0.000 2.821 134 T HA -0.069 4.260 4.350 -0.034 0.000 0.267 134 T C 0.642 175.226 174.700 -0.193 0.000 1.046 134 T CA 1.424 63.282 62.100 -0.404 0.000 1.139 134 T CB -0.168 68.481 68.868 -0.365 0.000 0.871 134 T HN 0.474 nan 8.240 nan 0.000 0.454 135 E N 0.637 120.830 120.200 -0.012 0.000 2.227 135 E HA 0.379 4.709 4.350 -0.034 0.000 0.268 135 E C -0.344 176.423 176.600 0.279 0.000 0.990 135 E CA -0.793 55.653 56.400 0.077 0.000 0.856 135 E CB 1.179 30.916 29.700 0.061 0.000 1.159 135 E HN 0.143 nan 8.360 nan 0.000 0.401 136 R N 2.439 123.052 120.500 0.188 0.000 2.538 136 R HA 0.014 4.334 4.340 -0.034 0.000 0.282 136 R C 0.064 176.572 176.300 0.346 0.000 1.009 136 R CA 0.534 56.744 56.100 0.184 0.000 1.063 136 R CB -0.053 30.181 30.300 -0.109 0.000 0.945 136 R HN 0.551 nan 8.270 nan 0.000 0.414 137 H N 1.152 120.414 119.070 0.320 0.000 2.949 137 H HA 0.457 4.993 4.556 -0.034 0.000 0.356 137 H C -0.506 174.961 175.328 0.230 0.000 1.212 137 H CA -1.156 55.067 56.048 0.292 0.000 1.136 137 H CB 1.187 31.050 29.762 0.170 0.000 1.869 137 H HN 0.331 nan 8.280 nan 0.000 0.556 138 I N 0.707 121.330 120.570 0.089 0.000 2.377 138 I HA 0.538 4.687 4.170 -0.034 0.000 0.293 138 I C 0.309 176.387 176.117 -0.065 0.000 0.987 138 I CA -0.408 60.733 61.300 -0.265 0.000 1.185 138 I CB 1.884 39.721 38.000 -0.271 0.000 1.341 138 I HN 0.793 nan 8.210 nan 0.000 0.455 139 G N 6.239 114.960 108.800 -0.131 0.000 2.667 139 G HA2 0.679 4.619 3.960 -0.034 0.000 0.298 139 G HA3 0.679 4.619 3.960 -0.034 0.000 0.298 139 G C -1.129 173.768 174.900 -0.006 0.000 1.377 139 G CA -0.534 44.583 45.100 0.027 0.000 0.964 139 G HN 0.452 nan 8.290 nan 0.000 0.493 140 I N 2.013 122.605 120.570 0.037 0.000 2.297 140 I HA 0.222 4.372 4.170 -0.034 0.000 0.291 140 I C -0.868 175.285 176.117 0.060 0.000 1.033 140 I CA -0.658 60.681 61.300 0.064 0.000 1.253 140 I CB 1.328 39.374 38.000 0.076 0.000 1.396 140 I HN 0.202 nan 8.210 nan 0.000 0.476 141 D N 6.578 127.027 120.400 0.082 0.000 2.193 141 D HA 0.362 4.982 4.640 -0.034 0.000 0.244 141 D C -0.413 175.948 176.300 0.102 0.000 1.064 141 D CA -0.199 53.828 54.000 0.044 0.000 0.845 141 D CB 2.589 43.429 40.800 0.067 0.000 1.148 141 D HN 0.061 nan 8.370 nan 0.000 0.464 142 V N 3.946 123.883 119.914 0.039 0.000 2.327 142 V HA 0.220 4.319 4.120 -0.034 0.000 0.272 142 V C 0.501 176.642 176.094 0.078 0.000 1.019 142 V CA -0.681 61.674 62.300 0.092 0.000 0.814 142 V CB 0.451 32.313 31.823 0.065 0.000 1.040 142 V HN 0.570 nan 8.190 nan 0.000 0.440 143 N N 1.472 120.306 118.700 0.224 0.000 2.936 143 N HA -0.172 4.547 4.740 -0.034 0.000 0.236 143 N C 0.058 175.622 175.510 0.091 0.000 0.930 143 N CA 1.643 54.896 53.050 0.338 0.000 0.966 143 N CB -0.538 38.053 38.487 0.173 0.000 1.090 143 N HN 0.784 nan 8.380 nan 0.000 0.592 144 S N -0.667 114.700 115.700 -0.555 0.000 2.533 144 S HA 0.496 4.946 4.470 -0.034 0.000 0.271 144 S C 0.454 174.294 174.600 -1.267 0.000 1.143 144 S CA -0.609 57.096 58.200 -0.825 0.000 0.891 144 S CB 1.155 64.163 63.200 -0.321 0.000 1.105 144 S HN 0.090 nan 8.310 nan 0.000 0.468 145 I N 3.259 123.077 120.570 -1.253 0.000 3.083 145 I HA 0.213 4.363 4.170 -0.034 0.000 0.273 145 I C 1.155 176.812 176.117 -0.766 0.000 1.297 145 I CA 0.844 61.581 61.300 -0.939 0.000 1.452 145 I CB -0.315 37.127 38.000 -0.930 0.000 1.078 145 I HN 0.602 nan 8.210 nan 0.000 0.484 146 R N 1.000 121.143 120.500 -0.596 0.000 2.419 146 R HA 0.234 4.554 4.340 -0.034 0.000 0.305 146 R C -0.011 176.193 176.300 -0.159 0.000 1.242 146 R CA -0.135 55.794 56.100 -0.285 0.000 1.105 146 R CB 0.021 30.225 30.300 -0.161 0.000 1.116 146 R HN 0.298 nan 8.270 nan 0.000 0.523 147 S N 4.406 120.057 115.700 -0.082 0.000 2.599 147 S HA -0.099 4.351 4.470 -0.034 0.000 0.303 147 S C 1.424 176.018 174.600 -0.011 0.000 1.267 147 S CA -0.487 57.700 58.200 -0.023 0.000 1.055 147 S CB 0.650 63.881 63.200 0.052 0.000 0.790 147 S HN 0.544 nan 8.310 nan 0.000 0.500 148 I N 1.469 122.037 120.570 -0.003 0.000 2.830 148 I HA 0.114 4.263 4.170 -0.034 0.000 0.263 148 I C 0.979 177.110 176.117 0.022 0.000 1.230 148 I CA 1.404 62.709 61.300 0.008 0.000 1.480 148 I CB -0.844 37.166 38.000 0.017 0.000 1.095 148 I HN 0.770 nan 8.210 nan 0.000 0.455 149 K N -0.709 119.710 120.400 0.032 0.000 2.660 149 K HA 0.299 4.598 4.320 -0.034 0.000 0.285 149 K C -0.904 175.729 176.600 0.054 0.000 0.997 149 K CA -0.323 55.988 56.287 0.040 0.000 0.861 149 K CB 1.325 33.850 32.500 0.042 0.000 1.469 149 K HN 0.013 nan 8.250 nan 0.000 0.395 150 T N -1.876 112.716 114.554 0.063 0.000 2.731 150 T HA 0.613 4.943 4.350 -0.034 0.000 0.300 150 T C -1.214 173.554 174.700 0.113 0.000 1.283 150 T CA -0.632 61.527 62.100 0.099 0.000 1.005 150 T CB 1.859 70.791 68.868 0.106 0.000 1.420 150 T HN 0.496 nan 8.240 nan 0.000 0.503 151 T N -0.037 114.614 114.554 0.163 0.000 2.932 151 T HA 0.497 4.826 4.350 -0.034 0.000 0.318 151 T C -1.127 173.727 174.700 0.257 0.000 1.265 151 T CA -0.747 61.465 62.100 0.187 0.000 1.036 151 T CB 1.800 70.781 68.868 0.189 0.000 1.209 151 T HN 0.931 nan 8.240 nan 0.000 0.484 152 R N 2.323 122.978 120.500 0.258 0.000 2.522 152 R HA 0.227 4.546 4.340 -0.034 0.000 0.284 152 R C -1.285 175.220 176.300 0.341 0.000 1.032 152 R CA -0.125 56.143 56.100 0.280 0.000 1.049 152 R CB 0.342 30.782 30.300 0.234 0.000 0.956 152 R HN 0.587 nan 8.270 nan 0.000 0.422 153 W N 5.828 127.116 121.300 -0.020 0.000 2.683 153 W HA 0.292 4.932 4.660 -0.034 0.000 0.329 153 W C -1.524 174.858 176.519 -0.228 0.000 1.037 153 W CA -1.374 55.726 57.345 -0.407 0.000 1.232 153 W CB 1.373 30.691 29.460 -0.236 0.000 1.390 153 W HN 0.554 nan 8.180 nan 0.000 0.465 154 D N 6.781 126.957 120.400 -0.373 0.000 2.522 154 D HA 0.037 4.657 4.640 -0.034 0.000 0.218 154 D C -0.203 175.847 176.300 -0.418 0.000 1.149 154 D CA -0.195 53.690 54.000 -0.192 0.000 0.981 154 D CB -0.285 40.627 40.800 0.186 0.000 1.041 154 D HN 0.277 nan 8.370 nan 0.000 0.518 155 F N 2.317 121.671 119.950 -0.994 0.000 2.593 155 F HA -0.023 4.483 4.527 -0.034 0.000 0.393 155 F C -0.450 175.111 175.800 -0.397 0.000 1.037 155 F CA 0.056 57.513 58.000 -0.906 0.000 1.195 155 F CB 0.442 38.858 39.000 -0.972 0.000 1.034 155 F HN -0.043 nan 8.300 nan 0.000 0.552 156 V N 7.660 126.964 119.914 -1.017 0.000 2.448 156 V HA 0.173 4.273 4.120 -0.034 0.000 0.295 156 V C 0.009 175.414 176.094 -1.149 0.000 1.025 156 V CA -1.161 60.540 62.300 -0.998 0.000 0.859 156 V CB 1.491 32.668 31.823 -1.077 0.000 0.988 156 V HN 0.827 nan 8.190 nan 0.000 0.431 157 N N 3.365 121.507 118.700 -0.931 0.000 2.497 157 N HA 0.305 5.025 4.740 -0.034 0.000 0.271 157 N C 1.173 176.552 175.510 -0.220 0.000 1.142 157 N CA 0.824 53.538 53.050 -0.560 0.000 0.965 157 N CB 0.840 39.222 38.487 -0.174 0.000 1.077 157 N HN 1.046 nan 8.380 nan 0.000 0.462 158 G N 1.655 110.421 108.800 -0.056 0.000 2.189 158 G HA2 -0.236 3.703 3.960 -0.034 0.000 0.267 158 G HA3 -0.236 3.703 3.960 -0.034 0.000 0.267 158 G C -0.202 174.707 174.900 0.015 0.000 0.975 158 G CA 0.170 45.279 45.100 0.014 0.000 0.644 158 G HN 0.609 nan 8.290 nan 0.000 0.537 159 E N 0.691 120.893 120.200 0.004 0.000 2.277 159 E HA 0.373 4.703 4.350 -0.034 0.000 0.274 159 E C 0.230 176.925 176.600 0.158 0.000 1.022 159 E CA -0.915 55.527 56.400 0.069 0.000 0.853 159 E CB 0.514 30.225 29.700 0.019 0.000 1.086 159 E HN 0.231 nan 8.360 nan 0.000 0.397 160 N N 0.707 119.458 118.700 0.084 0.000 2.475 160 N HA 0.238 4.957 4.740 -0.034 0.000 0.267 160 N C -0.716 174.690 175.510 -0.174 0.000 1.169 160 N CA -0.016 53.009 53.050 -0.042 0.000 0.947 160 N CB 0.919 39.386 38.487 -0.034 0.000 1.061 160 N HN 0.401 nan 8.380 nan 0.000 0.466 161 A N 2.253 124.728 122.820 -0.575 0.000 2.305 161 A HA 0.413 4.713 4.320 -0.034 0.000 0.322 161 A C -0.143 176.987 177.584 -0.757 0.000 1.187 161 A CA -0.626 50.834 52.037 -0.962 0.000 0.825 161 A CB 0.632 18.640 19.000 -1.654 0.000 1.164 161 A HN 0.637 nan 8.150 nan 0.000 0.498 162 E N 1.694 121.582 120.200 -0.519 0.000 2.102 162 E HA 0.429 4.758 4.350 -0.034 0.000 0.263 162 E C -1.006 175.375 176.600 -0.364 0.000 0.894 162 E CA -0.407 55.780 56.400 -0.355 0.000 0.746 162 E CB 1.694 31.277 29.700 -0.195 0.000 1.129 162 E HN 0.449 nan 8.360 nan 0.000 0.416 163 V N 3.682 123.296 119.914 -0.499 0.000 2.644 163 V HA 0.374 4.474 4.120 -0.034 0.000 0.295 163 V C -0.404 175.453 176.094 -0.394 0.000 1.053 163 V CA -0.710 61.278 62.300 -0.520 0.000 0.987 163 V CB 1.422 32.657 31.823 -0.979 0.000 1.006 163 V HN 0.459 nan 8.190 nan 0.000 0.472 164 L N 5.800 126.896 121.223 -0.211 0.000 2.541 164 L HA 0.620 4.940 4.340 -0.034 0.000 0.266 164 L C -1.002 175.843 176.870 -0.042 0.000 0.966 164 L CA 0.220 54.993 54.840 -0.111 0.000 0.871 164 L CB 1.248 43.264 42.059 -0.071 0.000 1.232 164 L HN 0.538 nan 8.230 nan 0.000 0.408 165 I N 3.901 124.465 120.570 -0.009 0.000 2.441 165 I HA 0.700 4.850 4.170 -0.034 0.000 0.295 165 I C -0.226 175.909 176.117 0.031 0.000 0.994 165 I CA -0.471 60.858 61.300 0.048 0.000 1.144 165 I CB 2.281 40.338 38.000 0.096 0.000 1.314 165 I HN 0.731 nan 8.210 nan 0.000 0.445 166 T N 2.121 116.658 114.554 -0.028 0.000 2.933 166 T HA 0.511 4.840 4.350 -0.034 0.000 0.305 166 T C -1.410 173.147 174.700 -0.239 0.000 1.092 166 T CA -0.750 61.260 62.100 -0.150 0.000 1.008 166 T CB 1.867 70.661 68.868 -0.124 0.000 1.102 166 T HN 0.441 nan 8.240 nan 0.000 0.469 167 Y N 1.894 121.780 120.300 -0.689 0.000 2.391 167 Y HA 0.590 5.120 4.550 -0.033 0.000 0.341 167 Y C -1.329 174.331 175.900 -0.400 0.000 0.965 167 Y CA -0.976 56.748 58.100 -0.625 0.000 1.067 167 Y CB 1.934 39.732 38.460 -1.104 0.000 1.199 167 Y HN 0.855 nan 8.280 nan 0.000 0.450 168 D N 3.266 123.163 120.400 -0.839 0.000 2.440 168 D HA 0.238 4.858 4.640 -0.034 0.000 0.239 168 D C 0.249 176.139 176.300 -0.683 0.000 1.084 168 D CA -0.074 53.596 54.000 -0.549 0.000 0.843 168 D CB 1.925 42.511 40.800 -0.356 0.000 1.097 168 D HN 0.681 nan 8.370 nan 0.000 0.531 169 S N 1.952 117.441 115.700 -0.352 0.000 2.380 169 S HA -0.233 4.217 4.470 -0.034 0.000 0.229 169 S C 1.999 176.520 174.600 -0.131 0.000 1.043 169 S CA 1.865 59.986 58.200 -0.133 0.000 1.038 169 S CB -0.185 63.032 63.200 0.030 0.000 0.872 169 S HN 0.726 nan 8.310 nan 0.000 0.456 170 S N 1.921 117.543 115.700 -0.130 0.000 2.348 170 S HA -0.150 4.299 4.470 -0.034 0.000 0.221 170 S C 2.043 176.578 174.600 -0.108 0.000 1.033 170 S CA 1.685 59.830 58.200 -0.092 0.000 1.010 170 S CB -1.307 61.847 63.200 -0.076 0.000 0.891 170 S HN 0.713 nan 8.310 nan 0.000 0.442 171 T N -1.245 113.215 114.554 -0.157 0.000 3.100 171 T HA 0.226 4.555 4.350 -0.034 0.000 0.253 171 T C 0.681 175.278 174.700 -0.172 0.000 1.118 171 T CA 0.340 62.355 62.100 -0.142 0.000 1.058 171 T CB -0.690 68.093 68.868 -0.141 0.000 0.953 171 T HN 0.482 nan 8.240 nan 0.000 0.515 172 N N 0.717 119.249 118.700 -0.281 0.000 2.753 172 N HA -0.126 4.593 4.740 -0.034 0.000 0.251 172 N C -0.523 174.831 175.510 -0.261 0.000 1.097 172 N CA 0.320 53.205 53.050 -0.275 0.000 0.786 172 N CB -1.420 37.055 38.487 -0.020 0.000 1.137 172 N HN 0.500 nan 8.380 nan 0.000 0.566 173 L N 1.655 122.669 121.223 -0.349 0.000 2.313 173 L HA 0.230 4.549 4.340 -0.034 0.000 0.282 173 L C 0.037 176.812 176.870 -0.159 0.000 1.092 173 L CA -0.276 54.451 54.840 -0.188 0.000 0.831 173 L CB 0.725 42.690 42.059 -0.157 0.000 1.159 173 L HN 0.030 nan 8.230 nan 0.000 0.442 174 L N 6.413 127.666 121.223 0.050 0.000 2.282 174 L HA 0.495 4.815 4.340 -0.034 0.000 0.288 174 L C -0.665 176.240 176.870 0.059 0.000 1.033 174 L CA -0.243 54.681 54.840 0.140 0.000 0.807 174 L CB 1.651 43.862 42.059 0.253 0.000 1.209 174 L HN 0.221 nan 8.230 nan 0.000 0.423 175 V N 5.230 125.162 119.914 0.030 0.000 2.447 175 V HA 0.791 4.890 4.120 -0.034 0.000 0.292 175 V C -0.057 176.059 176.094 0.037 0.000 1.021 175 V CA -0.533 61.780 62.300 0.022 0.000 0.850 175 V CB 1.271 33.086 31.823 -0.013 0.000 1.005 175 V HN 0.979 nan 8.190 nan 0.000 0.426 176 A N 3.971 126.823 122.820 0.054 0.000 2.317 176 A HA 0.968 5.267 4.320 -0.034 0.000 0.327 176 A C 0.062 177.684 177.584 0.062 0.000 1.178 176 A CA -0.271 51.807 52.037 0.068 0.000 0.817 176 A CB 1.470 20.514 19.000 0.074 0.000 1.189 176 A HN 1.151 nan 8.150 nan 0.000 0.489 177 S N 1.556 117.290 115.700 0.058 0.000 2.595 177 S HA 0.824 5.273 4.470 -0.034 0.000 0.281 177 S C -1.023 173.610 174.600 0.055 0.000 1.117 177 S CA -0.644 57.594 58.200 0.064 0.000 0.873 177 S CB 1.386 64.601 63.200 0.025 0.000 1.108 177 S HN 1.468 nan 8.310 nan 0.000 0.477 178 L N 1.986 123.270 121.223 0.101 0.000 2.445 178 L HA 0.909 5.228 4.340 -0.034 0.000 0.262 178 L C -1.593 175.330 176.870 0.088 0.000 0.974 178 L CA -0.775 54.084 54.840 0.031 0.000 0.822 178 L CB 1.971 44.041 42.059 0.020 0.000 1.339 178 L HN 1.059 nan 8.230 nan 0.000 0.409 179 V N 0.793 120.665 119.914 -0.070 0.000 2.932 179 V HA 0.545 4.645 4.120 -0.034 0.000 0.307 179 V C -2.022 174.025 176.094 -0.078 0.000 1.147 179 V CA -0.504 61.796 62.300 0.001 0.000 0.951 179 V CB 1.961 33.775 31.823 -0.014 0.000 1.031 179 V HN 0.683 nan 8.190 nan 0.000 0.426 180 Y N 4.614 124.970 120.300 0.093 0.000 2.491 180 Y HA 0.516 5.046 4.550 -0.034 0.000 0.334 180 Y C -1.849 174.059 175.900 0.013 0.000 0.969 180 Y CA -1.928 56.200 58.100 0.048 0.000 1.241 180 Y CB 1.994 40.511 38.460 0.096 0.000 1.105 180 Y HN 0.511 nan 8.280 nan 0.000 0.503 181 P HA -0.227 nan 4.420 nan 0.000 0.217 181 P C 1.498 178.837 177.300 0.065 0.000 1.148 181 P CA 2.161 65.297 63.100 0.059 0.000 0.828 181 P CB 0.306 32.021 31.700 0.026 0.000 0.783 182 S N -1.014 114.736 115.700 0.084 0.000 2.368 182 S HA -0.160 4.290 4.470 -0.034 0.000 0.224 182 S C 1.805 176.426 174.600 0.034 0.000 1.029 182 S CA 0.895 59.124 58.200 0.048 0.000 0.988 182 S CB -1.078 62.145 63.200 0.038 0.000 0.838 182 S HN 0.118 nan 8.310 nan 0.000 0.462 183 Q N 1.002 120.836 119.800 0.057 0.000 2.402 183 Q HA 0.234 4.553 4.340 -0.034 0.000 0.206 183 Q C 0.070 176.099 176.000 0.047 0.000 0.919 183 Q CA 0.353 56.173 55.803 0.028 0.000 0.923 183 Q CB -0.342 28.395 28.738 -0.002 0.000 1.048 183 Q HN 0.752 nan 8.270 nan 0.000 0.515 184 K N 0.856 121.299 120.400 0.072 0.000 3.230 184 K HA -0.141 4.158 4.320 -0.034 0.000 0.285 184 K C 0.004 176.622 176.600 0.029 0.000 1.196 184 K CA 0.927 57.239 56.287 0.042 0.000 0.838 184 K CB -2.478 30.030 32.500 0.015 0.000 1.262 184 K HN 0.506 nan 8.250 nan 0.000 0.492 185 T N -1.703 112.903 114.554 0.086 0.000 2.927 185 T HA 0.693 5.022 4.350 -0.034 0.000 0.281 185 T C 0.064 174.710 174.700 -0.090 0.000 0.998 185 T CA -0.093 62.005 62.100 -0.004 0.000 1.019 185 T CB 2.040 70.995 68.868 0.145 0.000 1.061 185 T HN 0.277 nan 8.240 nan 0.000 0.518 186 S N 0.180 115.577 115.700 -0.505 0.000 2.537 186 S HA 0.736 5.185 4.470 -0.034 0.000 0.271 186 S C -1.681 172.372 174.600 -0.911 0.000 1.148 186 S CA -1.041 56.898 58.200 -0.435 0.000 0.868 186 S CB 0.847 63.934 63.200 -0.189 0.000 1.115 186 S HN 0.684 nan 8.310 nan 0.000 0.461 187 F N 0.953 120.964 119.950 0.103 0.000 2.601 187 F HA 0.783 5.290 4.527 -0.034 0.000 0.309 187 F C -0.373 175.464 175.800 0.061 0.000 1.089 187 F CA -0.935 57.131 58.000 0.111 0.000 0.940 187 F CB 1.684 40.790 39.000 0.177 0.000 1.273 187 F HN 0.767 nan 8.300 nan 0.000 0.450 188 I N 1.877 122.569 120.570 0.203 0.000 2.894 188 I HA 0.851 5.000 4.170 -0.034 0.000 0.302 188 I C -1.774 174.409 176.117 0.110 0.000 1.188 188 I CA -0.870 60.503 61.300 0.122 0.000 1.014 188 I CB 2.165 40.203 38.000 0.063 0.000 1.242 188 I HN 0.416 nan 8.210 nan 0.000 0.430 189 V N 3.820 123.781 119.914 0.078 0.000 3.087 189 V HA 0.768 4.868 4.120 -0.034 0.000 0.306 189 V C -0.999 175.125 176.094 0.050 0.000 1.187 189 V CA -0.569 61.771 62.300 0.067 0.000 0.999 189 V CB 1.884 33.742 31.823 0.059 0.000 1.049 189 V HN 0.827 nan 8.190 nan 0.000 0.431 190 S N 0.728 116.454 115.700 0.044 0.000 2.562 190 S HA 0.820 5.270 4.470 -0.034 0.000 0.274 190 S C -1.532 173.089 174.600 0.035 0.000 1.160 190 S CA -0.622 57.599 58.200 0.035 0.000 0.933 190 S CB 2.360 65.570 63.200 0.017 0.000 1.100 190 S HN 0.869 nan 8.310 nan 0.000 0.468 191 D N 0.839 121.265 120.400 0.043 0.000 2.615 191 D HA 0.617 5.237 4.640 -0.034 0.000 0.267 191 D C -0.938 175.393 176.300 0.052 0.000 1.236 191 D CA -0.121 53.905 54.000 0.043 0.000 0.839 191 D CB 2.273 43.103 40.800 0.050 0.000 1.380 191 D HN 0.753 nan 8.370 nan 0.000 0.433 192 T N -0.902 113.680 114.554 0.046 0.000 2.806 192 T HA 0.667 4.997 4.350 -0.034 0.000 0.290 192 T C -0.144 174.613 174.700 0.095 0.000 0.966 192 T CA -0.521 61.613 62.100 0.057 0.000 1.060 192 T CB 0.842 69.724 68.868 0.025 0.000 0.927 192 T HN 0.125 nan 8.240 nan 0.000 0.485 193 V N 2.567 122.585 119.914 0.173 0.000 2.735 193 V HA 0.479 4.578 4.120 -0.034 0.000 0.310 193 V C -0.685 175.523 176.094 0.191 0.000 1.061 193 V CA -0.945 61.454 62.300 0.165 0.000 0.913 193 V CB 2.048 33.976 31.823 0.174 0.000 1.005 193 V HN 1.009 nan 8.190 nan 0.000 0.428 194 D N 3.231 123.683 120.400 0.086 0.000 2.473 194 D HA 0.315 4.935 4.640 -0.034 0.000 0.226 194 D C 0.744 177.019 176.300 -0.041 0.000 1.089 194 D CA -0.432 53.594 54.000 0.044 0.000 0.883 194 D CB 1.325 42.118 40.800 -0.012 0.000 1.029 194 D HN 0.211 nan 8.370 nan 0.000 0.517 195 L N 3.649 124.831 121.223 -0.068 0.000 2.081 195 L HA -0.155 4.164 4.340 -0.034 0.000 0.212 195 L C 2.165 178.835 176.870 -0.333 0.000 1.080 195 L CA 1.551 56.290 54.840 -0.168 0.000 0.754 195 L CB -0.604 41.332 42.059 -0.205 0.000 0.893 195 L HN 0.481 nan 8.230 nan 0.000 0.433 196 K N -1.095 118.963 120.400 -0.571 0.000 2.103 196 K HA -0.136 4.164 4.320 -0.034 0.000 0.207 196 K C 2.137 178.366 176.600 -0.618 0.000 1.048 196 K CA 1.533 57.132 56.287 -1.147 0.000 0.930 196 K CB -0.176 31.706 32.500 -1.030 0.000 0.716 196 K HN 0.269 nan 8.250 nan 0.000 0.444 197 S N 0.509 116.030 115.700 -0.299 0.000 2.383 197 S HA -0.095 4.355 4.470 -0.034 0.000 0.227 197 S C 1.960 176.544 174.600 -0.027 0.000 1.026 197 S CA 1.262 59.384 58.200 -0.131 0.000 0.981 197 S CB 0.124 63.280 63.200 -0.074 0.000 0.818 197 S HN 0.273 nan 8.310 nan 0.000 0.472 198 V N 0.178 120.091 119.914 -0.002 0.000 3.212 198 V HA 0.409 4.509 4.120 -0.034 0.000 0.244 198 V C 0.198 176.424 176.094 0.221 0.000 1.151 198 V CA 0.213 62.580 62.300 0.111 0.000 1.119 198 V CB 0.008 31.884 31.823 0.088 0.000 0.838 198 V HN 0.253 nan 8.190 nan 0.000 0.470 199 L N 2.738 124.049 121.223 0.147 0.000 2.360 199 L HA 0.512 4.832 4.340 -0.034 0.000 0.271 199 L C -2.177 174.926 176.870 0.387 0.000 1.057 199 L CA -1.926 53.050 54.840 0.228 0.000 0.803 199 L CB 1.647 43.814 42.059 0.180 0.000 1.207 199 L HN 0.149 nan 8.230 nan 0.000 0.445 200 P HA 0.146 nan 4.420 nan 0.000 0.278 200 P C -0.226 177.192 177.300 0.196 0.000 1.258 200 P CA -0.461 62.767 63.100 0.212 0.000 0.811 200 P CB 0.979 32.685 31.700 0.010 0.000 1.063 201 E N 0.061 120.115 120.200 -0.244 0.000 2.118 201 E HA -0.155 4.175 4.350 -0.034 0.000 0.195 201 E C -0.199 176.085 176.600 -0.527 0.000 0.992 201 E CA 1.559 57.491 56.400 -0.781 0.000 0.804 201 E CB -0.091 29.116 29.700 -0.821 0.000 0.741 201 E HN 0.480 nan 8.360 nan 0.000 0.458 202 W N 0.282 121.493 121.300 -0.150 0.000 2.587 202 W HA 0.414 5.061 4.660 -0.022 0.000 0.324 202 W C -0.655 175.823 176.519 -0.069 0.000 1.040 202 W CA -0.777 56.514 57.345 -0.089 0.000 1.222 202 W CB 1.441 30.840 29.460 -0.101 0.000 1.381 202 W HN -0.280 nan 8.180 nan 0.000 0.483 203 V N -0.291 119.690 119.914 0.112 0.000 3.049 203 V HA 0.734 4.833 4.120 -0.034 0.000 0.309 203 V C -0.324 175.763 176.094 -0.013 0.000 1.148 203 V CA -1.129 61.181 62.300 0.017 0.000 0.990 203 V CB 1.536 33.340 31.823 -0.031 0.000 1.039 203 V HN 0.360 nan 8.190 nan 0.000 0.430 204 S N 1.014 116.644 115.700 -0.115 0.000 2.632 204 S HA 0.796 5.245 4.470 -0.034 0.000 0.271 204 S C -0.465 174.074 174.600 -0.101 0.000 1.260 204 S CA -0.477 57.639 58.200 -0.141 0.000 1.010 204 S CB 1.637 64.594 63.200 -0.406 0.000 0.965 204 S HN 0.852 nan 8.310 nan 0.000 0.534 205 V N 1.328 121.286 119.914 0.073 0.000 2.709 205 V HA 0.872 4.972 4.120 -0.034 0.000 0.308 205 V C 0.491 176.716 176.094 0.217 0.000 1.062 205 V CA 0.442 62.739 62.300 -0.005 0.000 0.901 205 V CB 1.509 33.167 31.823 -0.274 0.000 1.003 205 V HN 1.107 nan 8.190 nan 0.000 0.425 206 G N 4.090 112.676 108.800 -0.358 0.000 2.512 206 G HA2 0.373 4.313 3.960 -0.034 0.000 0.181 206 G HA3 0.373 4.313 3.960 -0.034 0.000 0.181 206 G C -1.855 172.144 174.900 -1.502 0.000 1.173 206 G CA -0.395 44.165 45.100 -0.901 0.000 0.988 206 G HN 0.432 nan 8.290 nan 0.000 0.485 207 F N 0.185 119.638 119.950 -0.827 0.000 2.588 207 F HA 0.865 5.371 4.527 -0.035 0.000 0.314 207 F C 0.392 175.843 175.800 -0.582 0.000 1.069 207 F CA -0.784 56.827 58.000 -0.649 0.000 0.931 207 F CB 2.582 41.198 39.000 -0.641 0.000 1.260 207 F HN 0.507 nan 8.300 nan 0.000 0.465 208 S N 0.816 116.420 115.700 -0.160 0.000 2.546 208 S HA 0.940 5.390 4.470 -0.034 0.000 0.274 208 S C -1.476 173.068 174.600 -0.094 0.000 1.121 208 S CA -0.296 57.811 58.200 -0.155 0.000 0.887 208 S CB 1.546 64.666 63.200 -0.133 0.000 1.094 208 S HN 1.109 nan 8.310 nan 0.000 0.474 209 A N 1.967 124.733 122.820 -0.089 0.000 2.605 209 A HA 0.840 5.140 4.320 -0.034 0.000 0.294 209 A C -0.632 176.926 177.584 -0.044 0.000 1.062 209 A CA -0.530 51.466 52.037 -0.067 0.000 0.682 209 A CB 1.310 20.247 19.000 -0.104 0.000 1.278 209 A HN 1.145 nan 8.150 nan 0.000 0.410 210 T N -1.181 113.362 114.554 -0.019 0.000 2.883 210 T HA 0.852 5.182 4.350 -0.034 0.000 0.301 210 T C -0.122 174.578 174.700 -0.001 0.000 1.158 210 T CA -0.064 62.035 62.100 -0.002 0.000 1.007 210 T CB 1.443 70.327 68.868 0.026 0.000 1.186 210 T HN 1.639 nan 8.240 nan 0.000 0.499 211 T N -1.204 113.351 114.554 0.002 0.000 2.950 211 T HA 0.749 5.078 4.350 -0.034 0.000 0.288 211 T C 0.851 175.556 174.700 0.008 0.000 1.035 211 T CA -0.571 61.529 62.100 0.000 0.000 1.028 211 T CB 1.030 69.897 68.868 -0.001 0.000 1.109 211 T HN 1.097 nan 8.240 nan 0.000 0.514 212 G N 0.160 108.961 108.800 0.002 0.000 2.559 212 G HA2 0.355 4.295 3.960 -0.034 0.000 0.235 212 G HA3 0.355 4.295 3.960 -0.034 0.000 0.235 212 G C 0.913 175.819 174.900 0.010 0.000 1.266 212 G CA -0.439 44.663 45.100 0.004 0.000 0.847 212 G HN 1.053 nan 8.290 nan 0.000 0.583 213 I N -1.550 119.029 120.570 0.015 0.000 3.684 213 I HA 0.218 4.367 4.170 -0.034 0.000 0.304 213 I C -0.232 175.892 176.117 0.012 0.000 1.278 213 I CA -0.367 60.945 61.300 0.019 0.000 1.272 213 I CB -0.211 37.808 38.000 0.031 0.000 1.029 213 I HN 0.062 nan 8.210 nan 0.000 0.458 214 N N 1.980 120.683 118.700 0.005 0.000 2.314 214 N HA 0.251 4.970 4.740 -0.034 0.000 0.294 214 N C 0.097 175.608 175.510 0.001 0.000 1.029 214 N CA -0.623 52.428 53.050 0.002 0.000 0.845 214 N CB 2.047 40.533 38.487 -0.002 0.000 1.321 214 N HN 0.017 nan 8.380 nan 0.000 0.481 215 K N 1.327 121.728 120.400 0.002 0.000 2.324 215 K HA -0.288 4.012 4.320 -0.034 0.000 0.215 215 K C 1.472 178.073 176.600 0.002 0.000 0.924 215 K CA 2.576 58.864 56.287 0.002 0.000 0.953 215 K CB -0.451 32.050 32.500 0.002 0.000 1.058 215 K HN 0.738 nan 8.250 nan 0.000 0.504 216 G N 0.102 108.902 108.800 -0.000 0.000 2.920 216 G HA2 -0.047 3.892 3.960 -0.034 0.000 0.208 216 G HA3 -0.047 3.892 3.960 -0.034 0.000 0.208 216 G C -0.318 174.580 174.900 -0.003 0.000 1.159 216 G CA -0.099 45.001 45.100 -0.000 0.000 0.784 216 G HN 0.368 nan 8.290 nan 0.000 0.535 217 N N 0.307 119.003 118.700 -0.006 0.000 2.707 217 N HA 0.468 5.187 4.740 -0.034 0.000 0.235 217 N C -0.924 174.581 175.510 -0.009 0.000 1.028 217 N CA -0.437 52.606 53.050 -0.012 0.000 0.906 217 N CB 2.151 40.629 38.487 -0.016 0.000 1.131 217 N HN 0.109 nan 8.380 nan 0.000 0.509 218 V N -0.753 119.157 119.914 -0.007 0.000 3.120 218 V HA 0.718 4.818 4.120 -0.034 0.000 0.303 218 V C -1.080 175.018 176.094 0.007 0.000 1.238 218 V CA -1.012 61.288 62.300 -0.001 0.000 1.008 218 V CB 2.205 34.031 31.823 0.006 0.000 1.064 218 V HN 0.605 nan 8.190 nan 0.000 0.434 219 E N 0.747 120.955 120.200 0.013 0.000 2.430 219 E HA 0.640 4.969 4.350 -0.034 0.000 0.279 219 E C -1.031 175.593 176.600 0.039 0.000 1.003 219 E CA -0.605 55.820 56.400 0.041 0.000 0.801 219 E CB 2.146 31.870 29.700 0.039 0.000 1.313 219 E HN 1.039 nan 8.360 nan 0.000 0.459 220 T N -0.214 114.377 114.554 0.062 0.000 2.922 220 T HA 0.467 4.797 4.350 -0.034 0.000 0.285 220 T C -0.223 174.502 174.700 0.042 0.000 1.005 220 T CA -0.941 61.182 62.100 0.039 0.000 1.061 220 T CB 0.573 69.468 68.868 0.045 0.000 1.007 220 T HN 0.444 nan 8.240 nan 0.000 0.502 221 N N 2.701 121.395 118.700 -0.009 0.000 2.664 221 N HA 0.273 4.992 4.740 -0.034 0.000 0.257 221 N C -1.645 173.804 175.510 -0.102 0.000 1.108 221 N CA -0.504 52.516 53.050 -0.051 0.000 0.822 221 N CB 1.415 39.844 38.487 -0.096 0.000 1.199 221 N HN 0.625 nan 8.380 nan 0.000 0.529 222 D N 0.933 121.302 120.400 -0.051 0.000 2.362 222 D HA 0.355 4.974 4.640 -0.034 0.000 0.247 222 D C -0.028 176.209 176.300 -0.104 0.000 1.050 222 D CA -0.327 53.615 54.000 -0.097 0.000 0.839 222 D CB 2.880 43.661 40.800 -0.032 0.000 1.283 222 D HN -0.024 nan 8.370 nan 0.000 0.477 223 V N 2.696 122.444 119.914 -0.276 0.000 2.435 223 V HA 0.268 4.367 4.120 -0.034 0.000 0.290 223 V C 1.215 177.250 176.094 -0.097 0.000 1.030 223 V CA -0.574 61.565 62.300 -0.269 0.000 0.881 223 V CB 1.797 33.200 31.823 -0.701 0.000 0.983 223 V HN 0.475 nan 8.190 nan 0.000 0.445 224 L N 2.819 124.138 121.223 0.160 0.000 2.556 224 L HA 0.336 4.656 4.340 -0.034 0.000 0.226 224 L C 0.704 177.900 176.870 0.542 0.000 1.089 224 L CA 0.444 55.462 54.840 0.297 0.000 0.864 224 L CB 0.585 42.752 42.059 0.179 0.000 1.067 224 L HN 0.828 nan 8.230 nan 0.000 0.477 225 S N -1.841 114.226 115.700 0.613 0.000 2.565 225 S HA 0.508 4.957 4.470 -0.034 0.000 0.274 225 S C -2.171 172.847 174.600 0.696 0.000 1.144 225 S CA -0.725 57.790 58.200 0.525 0.000 0.849 225 S CB 2.263 65.641 63.200 0.297 0.000 1.103 225 S HN 0.157 nan 8.310 nan 0.000 0.455 226 W N 2.017 123.528 121.300 0.352 0.000 3.213 226 W HA 0.739 5.377 4.660 -0.037 0.000 0.318 226 W C -1.690 174.915 176.519 0.144 0.000 1.248 226 W CA 0.081 57.684 57.345 0.431 0.000 1.187 226 W CB 1.625 31.508 29.460 0.706 0.000 1.403 226 W HN 1.530 nan 8.180 nan 0.000 0.556 227 S N 4.972 120.735 115.700 0.104 0.000 2.603 227 S HA 0.719 5.168 4.470 -0.034 0.000 0.274 227 S C -1.983 172.287 174.600 -0.550 0.000 1.168 227 S CA -0.502 57.450 58.200 -0.414 0.000 0.963 227 S CB 1.021 64.126 63.200 -0.159 0.000 1.078 227 S HN 0.586 nan 8.310 nan 0.000 0.477 228 F N 2.856 121.951 119.950 -1.426 0.000 2.579 228 F HA 0.895 5.403 4.527 -0.032 0.000 0.324 228 F C -0.676 174.617 175.800 -0.846 0.000 1.058 228 F CA 0.007 57.348 58.000 -1.097 0.000 0.944 228 F CB 2.102 40.180 39.000 -1.537 0.000 1.245 228 F HN 1.097 nan 8.300 nan 0.000 0.477 229 A N 2.815 124.836 122.820 -1.331 0.000 2.491 229 A HA 0.603 4.903 4.320 -0.034 0.000 0.293 229 A C -1.604 175.598 177.584 -0.636 0.000 1.047 229 A CA -0.347 51.316 52.037 -0.625 0.000 0.735 229 A CB 1.279 20.151 19.000 -0.214 0.000 1.281 229 A HN 0.861 nan 8.150 nan 0.000 0.398 230 S N 1.446 117.011 115.700 -0.224 0.000 2.547 230 S HA 0.710 5.159 4.470 -0.034 0.000 0.281 230 S C -1.096 173.534 174.600 0.049 0.000 1.118 230 S CA -0.513 57.682 58.200 -0.008 0.000 0.947 230 S CB 1.340 64.668 63.200 0.212 0.000 1.053 230 S HN 0.839 nan 8.310 nan 0.000 0.482 231 K N 4.126 124.566 120.400 0.067 0.000 2.535 231 K HA 0.538 4.837 4.320 -0.034 0.000 0.253 231 K C -1.659 174.982 176.600 0.069 0.000 0.953 231 K CA -0.789 55.529 56.287 0.051 0.000 0.863 231 K CB 1.082 33.595 32.500 0.022 0.000 1.111 231 K HN 0.531 nan 8.250 nan 0.000 0.431 232 L N 4.059 125.316 121.223 0.057 0.000 2.265 232 L HA 0.442 4.762 4.340 -0.034 0.000 0.289 232 L C -0.377 176.520 176.870 0.044 0.000 1.033 232 L CA 1.010 55.882 54.840 0.055 0.000 0.814 232 L CB 0.810 42.881 42.059 0.019 0.000 1.203 232 L HN 0.922 nan 8.230 nan 0.000 0.423 233 S N 0.000 115.731 115.700 0.052 0.000 2.498 233 S HA 0.000 4.450 4.470 -0.034 0.000 0.327 233 S CA 0.000 58.225 58.200 0.042 0.000 1.107 233 S CB 0.000 63.223 63.200 0.038 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517