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 3id0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASMERFLSV YDEVQAFLLD QLQSKYEIDP NRARYLRIMM DTTCLGGKYF DATA SEQUENCE RGMTVVNVAE GFLAVTQHDE ATKERILHDA CVGGWMIEFL QAHYLVEDDI DATA SEQUENCE MDGSVMRRGK PCWYRFPGVT TQCAINDGII LKSWTQIMAW HYFADRPFLK DATA SEQUENCE DLLCLFQKVD YATAVGQMYD VTSMCDSNKL DPEVAQPMTT DFAEFTPAIY DATA SEQUENCE KRIVKYKTTF YTYLLPLVMG LFVSEAAASV EMNLVERVAH LIGEYFQVQD DATA SEQUENCE DVMDCFTPPE QLGKVGTDIE DAKCSWLAVT FLGKANAAQV AEFKANYGDK DATA SEQUENCE DPAKVAVVKR LYSEANLQAD FAAYEAEVVR EVESLIEQLK VKSPTFAESV DATA SEQUENCE AVVWEKTHKR KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 A N 1.286 124.129 122.820 0.038 0.000 1.929 2 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 2 A C 1.808 179.421 177.584 0.049 0.000 1.176 2 A CA 2.212 54.274 52.037 0.041 0.000 0.628 2 A CB -0.434 18.586 19.000 0.033 0.000 0.816 2 A HN 0.832 nan 8.150 nan 0.000 0.444 3 S N -1.310 114.415 115.700 0.040 0.000 2.383 3 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 3 S C 2.167 176.811 174.600 0.072 0.000 1.026 3 S CA 1.798 60.024 58.200 0.044 0.000 0.981 3 S CB -0.356 62.849 63.200 0.009 0.000 0.818 3 S HN 0.527 nan 8.310 nan 0.000 0.472 4 M N 1.220 120.861 119.600 0.068 0.000 2.213 4 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 4 M C 2.004 178.381 176.300 0.128 0.000 1.062 4 M CA 1.441 56.802 55.300 0.100 0.000 1.105 4 M CB -1.138 31.524 32.600 0.104 0.000 1.385 4 M HN 0.448 nan 8.290 nan 0.000 0.417 5 E N -0.487 119.773 120.200 0.100 0.000 2.208 5 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 5 E C 2.137 178.796 176.600 0.098 0.000 0.988 5 E CA 1.069 57.521 56.400 0.088 0.000 0.828 5 E CB -0.323 29.417 29.700 0.068 0.000 0.763 5 E HN 0.665 nan 8.360 nan 0.000 0.478 6 R N -0.234 120.335 120.500 0.115 0.000 2.090 6 R HA -0.054 4.286 4.340 -0.000 0.000 0.228 6 R C 2.265 178.671 176.300 0.177 0.000 1.110 6 R CA 0.825 56.997 56.100 0.121 0.000 0.973 6 R CB -0.371 29.993 30.300 0.107 0.000 0.869 6 R HN 0.105 nan 8.270 nan 0.000 0.440 7 F N 1.559 121.547 119.950 0.063 0.000 2.134 7 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 7 F C 1.898 177.890 175.800 0.320 0.000 1.097 7 F CA 1.201 59.279 58.000 0.129 0.000 1.264 7 F CB -0.250 38.748 39.000 -0.002 0.000 1.001 7 F HN -0.098 nan 8.300 nan 0.000 0.479 8 L N -0.019 121.288 121.223 0.140 0.000 2.362 8 L HA -0.152 4.188 4.340 -0.000 0.000 0.219 8 L C 2.536 179.398 176.870 -0.013 0.000 1.134 8 L CA 1.232 56.101 54.840 0.049 0.000 0.807 8 L CB -0.492 41.579 42.059 0.019 0.000 0.927 8 L HN 0.384 nan 8.230 nan 0.000 0.447 9 S N -2.157 113.548 115.700 0.008 0.000 2.436 9 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 9 S C 1.733 176.285 174.600 -0.080 0.000 1.014 9 S CA 0.831 59.022 58.200 -0.015 0.000 0.950 9 S CB -0.369 62.844 63.200 0.021 0.000 0.784 9 S HN 0.184 nan 8.310 nan 0.000 0.504 10 V N 0.854 120.699 119.914 -0.116 0.000 2.548 10 V HA -0.068 4.052 4.120 -0.000 0.000 0.249 10 V C 2.160 177.983 176.094 -0.453 0.000 1.055 10 V CA 1.622 63.781 62.300 -0.234 0.000 1.065 10 V CB -1.140 30.542 31.823 -0.235 0.000 0.681 10 V HN 0.617 nan 8.190 nan 0.000 0.462 11 Y N 1.908 121.714 120.300 -0.824 0.000 2.114 11 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 11 Y C 2.389 177.932 175.900 -0.594 0.000 1.165 11 Y CA 2.207 59.610 58.100 -1.162 0.000 1.148 11 Y CB -0.330 37.231 38.460 -1.499 0.000 0.972 11 Y HN 0.358 nan 8.280 nan 0.000 0.504 12 D N -0.029 120.172 120.400 -0.331 0.000 2.144 12 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 12 D C 1.944 178.085 176.300 -0.265 0.000 0.984 12 D CA 1.536 55.378 54.000 -0.263 0.000 0.834 12 D CB -0.331 40.414 40.800 -0.092 0.000 0.955 12 D HN 0.615 nan 8.370 nan 0.000 0.465 13 E N 0.623 120.688 120.200 -0.225 0.000 2.107 13 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 13 E C 2.160 178.674 176.600 -0.143 0.000 0.982 13 E CA 0.367 56.687 56.400 -0.133 0.000 0.809 13 E CB 0.341 29.999 29.700 -0.070 0.000 0.756 13 E HN 0.003 nan 8.360 nan 0.000 0.459 14 V N 1.075 120.799 119.914 -0.316 0.000 2.323 14 V HA -0.241 3.878 4.120 -0.000 0.000 0.244 14 V C 2.538 178.407 176.094 -0.374 0.000 1.041 14 V CA 2.030 64.149 62.300 -0.301 0.000 1.025 14 V CB -0.424 31.083 31.823 -0.527 0.000 0.656 14 V HN 0.337 nan 8.190 nan 0.000 0.451 15 Q N -0.034 119.404 119.800 -0.604 0.000 2.084 15 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 15 Q C 2.211 177.985 176.000 -0.377 0.000 0.978 15 Q CA 1.967 57.408 55.803 -0.604 0.000 0.844 15 Q CB -0.273 28.012 28.738 -0.754 0.000 0.898 15 Q HN 0.618 nan 8.270 nan 0.000 0.426 16 A N 0.327 122.991 122.820 -0.259 0.000 1.902 16 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 16 A C 1.834 179.348 177.584 -0.116 0.000 1.181 16 A CA 1.299 53.243 52.037 -0.153 0.000 0.623 16 A CB -0.939 18.006 19.000 -0.092 0.000 0.818 16 A HN 0.653 nan 8.150 nan 0.000 0.443 17 F N 0.168 119.984 119.950 -0.224 0.000 2.146 17 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 17 F C 1.701 177.341 175.800 -0.266 0.000 1.096 17 F CA 1.339 59.195 58.000 -0.240 0.000 1.275 17 F CB -0.322 38.503 39.000 -0.292 0.000 1.008 17 F HN 0.128 nan 8.300 nan 0.000 0.480 18 L N 0.409 121.280 121.223 -0.587 0.000 2.083 18 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 18 L C 2.204 178.780 176.870 -0.491 0.000 1.083 18 L CA 1.560 55.980 54.840 -0.701 0.000 0.752 18 L CB -1.132 40.463 42.059 -0.773 0.000 0.899 18 L HN 0.268 nan 8.230 nan 0.000 0.433 19 L N -1.522 119.483 121.223 -0.363 0.000 2.375 19 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 19 L C 1.775 178.548 176.870 -0.161 0.000 1.108 19 L CA 0.296 55.009 54.840 -0.211 0.000 0.830 19 L CB -0.338 41.622 42.059 -0.165 0.000 0.959 19 L HN 0.174 nan 8.230 nan 0.000 0.457 20 D N -0.266 120.013 120.400 -0.203 0.000 2.162 20 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 20 D C 2.085 178.297 176.300 -0.145 0.000 0.967 20 D CA 0.762 54.679 54.000 -0.138 0.000 0.840 20 D CB 0.071 40.808 40.800 -0.105 0.000 0.972 20 D HN 0.251 nan 8.370 nan 0.000 0.482 21 Q N 0.254 119.885 119.800 -0.283 0.000 2.084 21 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 21 Q C 2.215 178.257 176.000 0.070 0.000 0.978 21 Q CA 0.811 56.495 55.803 -0.199 0.000 0.844 21 Q CB -0.114 28.338 28.738 -0.477 0.000 0.898 21 Q HN 0.266 nan 8.270 nan 0.000 0.426 22 L N 0.561 121.800 121.223 0.027 0.000 2.012 22 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 22 L C 2.831 179.780 176.870 0.131 0.000 1.073 22 L CA 1.838 56.758 54.840 0.134 0.000 0.748 22 L CB -0.484 41.586 42.059 0.018 0.000 0.891 22 L HN 0.418 nan 8.230 nan 0.000 0.431 23 Q N -0.437 119.387 119.800 0.039 0.000 2.079 23 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 23 Q C 2.352 178.361 176.000 0.014 0.000 0.974 23 Q CA 2.107 57.924 55.803 0.023 0.000 0.840 23 Q CB 0.034 28.770 28.738 -0.003 0.000 0.898 23 Q HN 0.570 nan 8.270 nan 0.000 0.430 24 S N -0.633 115.065 115.700 -0.003 0.000 2.395 24 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 24 S C 1.496 176.061 174.600 -0.058 0.000 1.027 24 S CA 0.818 59.003 58.200 -0.026 0.000 0.965 24 S CB 0.106 63.288 63.200 -0.031 0.000 0.812 24 S HN 0.298 nan 8.310 nan 0.000 0.482 25 K N -1.064 119.287 120.400 -0.082 0.000 2.402 25 K HA 0.308 4.628 4.320 -0.000 0.000 0.203 25 K C -0.064 176.242 176.600 -0.490 0.000 1.077 25 K CA 0.056 56.174 56.287 -0.282 0.000 1.051 25 K CB 0.544 32.820 32.500 -0.373 0.000 0.907 25 K HN 0.421 nan 8.250 nan 0.000 0.554 26 Y N 0.759 121.039 120.300 -0.033 0.000 2.588 26 Y HA 0.182 4.732 4.550 -0.000 0.000 0.247 26 Y C -0.433 175.458 175.900 -0.015 0.000 1.157 26 Y CA -0.488 57.600 58.100 -0.021 0.000 1.215 26 Y CB 0.644 39.095 38.460 -0.015 0.000 1.245 26 Y HN -0.007 nan 8.280 nan 0.000 0.534 27 E N 0.204 120.453 120.200 0.080 0.000 2.791 27 E HA -0.268 4.082 4.350 -0.000 0.000 0.271 27 E C 0.077 176.709 176.600 0.054 0.000 1.044 27 E CA 0.545 56.971 56.400 0.044 0.000 0.814 27 E CB -1.500 28.214 29.700 0.022 0.000 1.400 27 E HN 0.490 nan 8.360 nan 0.000 0.423 28 I N 2.312 122.926 120.570 0.073 0.000 2.692 28 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 28 I C 0.923 177.064 176.117 0.039 0.000 1.159 28 I CA 0.069 61.404 61.300 0.058 0.000 1.423 28 I CB 0.393 38.433 38.000 0.067 0.000 1.380 28 I HN 0.078 nan 8.210 nan 0.000 0.580 29 D N 7.263 127.683 120.400 0.033 0.000 2.283 29 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 29 D C -2.227 174.094 176.300 0.035 0.000 1.072 29 D CA -1.674 52.343 54.000 0.028 0.000 0.929 29 D CB 1.149 41.962 40.800 0.021 0.000 1.182 29 D HN 0.245 nan 8.370 nan 0.000 0.433 30 P HA -0.215 nan 4.420 nan 0.000 0.217 30 P C 1.166 178.497 177.300 0.052 0.000 1.158 30 P CA 1.322 64.443 63.100 0.035 0.000 0.887 30 P CB 0.159 31.876 31.700 0.028 0.000 0.792 31 N N -1.077 117.655 118.700 0.053 0.000 2.166 31 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 31 N C 1.784 177.359 175.510 0.108 0.000 1.019 31 N CA 1.008 54.102 53.050 0.074 0.000 0.856 31 N CB -0.246 38.274 38.487 0.056 0.000 0.993 31 N HN 0.221 nan 8.380 nan 0.000 0.426 32 R N 0.674 121.223 120.500 0.082 0.000 2.115 32 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 32 R C 2.205 178.603 176.300 0.163 0.000 1.100 32 R CA 0.841 57.002 56.100 0.103 0.000 0.980 32 R CB -0.166 30.157 30.300 0.038 0.000 0.875 32 R HN 0.144 nan 8.270 nan 0.000 0.445 33 A N 1.511 124.398 122.820 0.113 0.000 1.902 33 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 33 A C 2.159 179.809 177.584 0.109 0.000 1.181 33 A CA 1.253 53.349 52.037 0.098 0.000 0.623 33 A CB -0.481 18.550 19.000 0.051 0.000 0.818 33 A HN 0.205 nan 8.150 nan 0.000 0.443 34 R N -1.821 118.746 120.500 0.112 0.000 2.083 34 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 34 R C 2.081 178.473 176.300 0.153 0.000 1.137 34 R CA 2.079 58.244 56.100 0.109 0.000 0.951 34 R CB -0.587 29.774 30.300 0.102 0.000 0.851 34 R HN 0.618 nan 8.270 nan 0.000 0.434 35 Y N 1.392 121.745 120.300 0.087 0.000 2.081 35 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 35 Y C 2.024 178.009 175.900 0.142 0.000 1.163 35 Y CA 2.097 60.273 58.100 0.127 0.000 1.135 35 Y CB -0.449 38.085 38.460 0.123 0.000 0.970 35 Y HN 0.047 nan 8.280 nan 0.000 0.498 36 L N 0.115 121.513 121.223 0.293 0.000 2.083 36 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 36 L C 2.817 179.750 176.870 0.105 0.000 1.083 36 L CA 1.450 56.428 54.840 0.229 0.000 0.752 36 L CB -0.680 41.607 42.059 0.379 0.000 0.899 36 L HN 0.219 nan 8.230 nan 0.000 0.433 37 R N 1.148 121.679 120.500 0.051 0.000 2.083 37 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 37 R C 2.200 178.473 176.300 -0.045 0.000 1.137 37 R CA 1.822 57.911 56.100 -0.019 0.000 0.951 37 R CB -0.452 29.839 30.300 -0.015 0.000 0.851 37 R HN 0.346 nan 8.270 nan 0.000 0.434 38 I N 0.812 121.351 120.570 -0.052 0.000 2.226 38 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 38 I C 2.806 178.766 176.117 -0.263 0.000 1.100 38 I CA 1.159 62.410 61.300 -0.083 0.000 1.374 38 I CB -0.338 37.654 38.000 -0.013 0.000 1.057 38 I HN 0.256 nan 8.210 nan 0.000 0.413 39 M N 0.457 119.804 119.600 -0.422 0.000 2.117 39 M HA -0.256 4.224 4.480 -0.000 0.000 0.262 39 M C 2.391 178.331 176.300 -0.600 0.000 1.065 39 M CA 1.972 56.728 55.300 -0.906 0.000 1.114 39 M CB -0.386 31.787 32.600 -0.711 0.000 1.361 39 M HN 0.286 nan 8.290 nan 0.000 0.408 40 M N 0.231 119.713 119.600 -0.197 0.000 2.067 40 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 40 M C 1.423 177.655 176.300 -0.112 0.000 1.069 40 M CA 2.103 57.361 55.300 -0.070 0.000 1.117 40 M CB -0.460 32.117 32.600 -0.038 0.000 1.334 40 M HN 0.190 nan 8.290 nan 0.000 0.407 41 D N -0.292 120.071 120.400 -0.061 0.000 2.104 41 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 41 D C 1.876 178.107 176.300 -0.116 0.000 0.994 41 D CA 2.070 56.046 54.000 -0.039 0.000 0.830 41 D CB -0.526 40.277 40.800 0.004 0.000 0.959 41 D HN 0.425 nan 8.370 nan 0.000 0.452 42 T N 0.084 114.515 114.554 -0.204 0.000 2.777 42 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 42 T C 2.149 176.725 174.700 -0.207 0.000 1.040 42 T CA 2.046 64.031 62.100 -0.192 0.000 1.141 42 T CB -0.354 68.331 68.868 -0.305 0.000 0.868 42 T HN 0.348 nan 8.240 nan 0.000 0.444 43 T N -0.747 113.600 114.554 -0.345 0.000 2.939 43 T HA -0.003 4.347 4.350 -0.000 0.000 0.254 43 T C 2.252 176.858 174.700 -0.157 0.000 1.041 43 T CA 0.714 62.648 62.100 -0.277 0.000 1.142 43 T CB -0.900 67.719 68.868 -0.416 0.000 0.874 43 T HN 0.407 nan 8.240 nan 0.000 0.452 44 C N 0.941 120.136 119.300 -0.175 0.000 2.504 44 C HA 0.504 4.964 4.460 -0.000 0.000 0.279 44 C C 1.205 176.246 174.990 0.085 0.000 1.358 44 C CA -0.613 58.354 59.018 -0.085 0.000 1.747 44 C CB -0.942 26.628 27.740 -0.283 0.000 2.037 44 C HN 0.498 nan 8.230 nan 0.000 0.503 45 L N -0.033 121.182 121.223 -0.014 0.000 2.365 45 L HA 0.658 4.998 4.340 -0.000 0.000 0.267 45 L C 1.324 178.205 176.870 0.018 0.000 1.033 45 L CA 0.571 55.462 54.840 0.085 0.000 0.802 45 L CB 0.393 42.428 42.059 -0.040 0.000 1.267 45 L HN 0.364 nan 8.230 nan 0.000 0.457 46 G N -0.015 108.800 108.800 0.024 0.000 2.218 46 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 46 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 46 G C 0.384 175.174 174.900 -0.182 0.000 0.994 46 G CA -0.248 44.831 45.100 -0.036 0.000 0.637 46 G HN 1.037 nan 8.290 nan 0.000 0.505 47 G N -0.445 108.083 108.800 -0.454 0.000 2.543 47 G HA2 0.537 4.497 3.960 -0.000 0.000 0.290 47 G HA3 0.537 4.497 3.960 -0.000 0.000 0.290 47 G C 0.869 175.403 174.900 -0.611 0.000 1.310 47 G CA 0.324 45.135 45.100 -0.483 0.000 1.025 47 G HN 0.276 nan 8.290 nan 0.000 0.502 48 K N -1.386 118.819 120.400 -0.325 0.000 2.217 48 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 48 K C -0.022 176.649 176.600 0.118 0.000 1.051 48 K CA 0.723 56.971 56.287 -0.066 0.000 0.952 48 K CB -0.157 32.294 32.500 -0.083 0.000 0.736 48 K HN 0.543 nan 8.250 nan 0.000 0.453 49 Y N -2.547 117.843 120.300 0.149 0.000 4.177 49 Y HA -0.268 4.282 4.550 -0.000 0.000 0.227 49 Y C 0.939 176.884 175.900 0.074 0.000 1.154 49 Y CA -0.243 57.901 58.100 0.073 0.000 1.887 49 Y CB -2.888 35.597 38.460 0.043 0.000 1.594 49 Y HN 0.002 nan 8.280 nan 0.000 0.668 50 F N -0.040 119.902 119.950 -0.013 0.000 2.115 50 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 50 F C 2.425 178.144 175.800 -0.136 0.000 1.092 50 F CA 2.412 60.373 58.000 -0.066 0.000 1.245 50 F CB -0.499 38.462 39.000 -0.065 0.000 0.995 50 F HN 0.139 nan 8.300 nan 0.000 0.481 51 R N -0.734 119.800 120.500 0.056 0.000 2.073 51 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 51 R C 2.601 178.849 176.300 -0.086 0.000 1.120 51 R CA 1.142 57.218 56.100 -0.041 0.000 0.967 51 R CB -1.102 29.207 30.300 0.014 0.000 0.862 51 R HN 0.366 nan 8.270 nan 0.000 0.436 52 G N 0.441 109.152 108.800 -0.149 0.000 2.402 52 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 52 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 52 G C 1.304 175.755 174.900 -0.750 0.000 1.162 52 G CA 0.469 45.302 45.100 -0.445 0.000 0.777 52 G HN 0.078 nan 8.290 nan 0.000 0.539 53 M N 1.114 120.333 119.600 -0.635 0.000 2.476 53 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 53 M C 2.409 178.521 176.300 -0.313 0.000 1.079 53 M CA 0.790 55.775 55.300 -0.525 0.000 1.104 53 M CB -1.130 31.254 32.600 -0.360 0.000 1.409 53 M HN 0.104 nan 8.290 nan 0.000 0.467 54 T N 0.474 114.887 114.554 -0.235 0.000 2.851 54 T HA -0.047 4.303 4.350 -0.000 0.000 0.262 54 T C 1.937 176.580 174.700 -0.096 0.000 1.043 54 T CA 1.321 63.334 62.100 -0.145 0.000 1.140 54 T CB -0.199 68.616 68.868 -0.088 0.000 0.872 54 T HN 0.335 nan 8.240 nan 0.000 0.446 55 V N 1.463 121.317 119.914 -0.100 0.000 2.626 55 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 55 V C 2.186 178.249 176.094 -0.052 0.000 1.067 55 V CA 1.417 63.690 62.300 -0.047 0.000 1.081 55 V CB -0.572 31.242 31.823 -0.015 0.000 0.686 55 V HN 0.342 nan 8.190 nan 0.000 0.468 56 V N 2.254 122.095 119.914 -0.122 0.000 2.323 56 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 56 V C 2.443 178.504 176.094 -0.055 0.000 1.041 56 V CA 2.437 64.680 62.300 -0.094 0.000 1.025 56 V CB -1.178 30.540 31.823 -0.175 0.000 0.656 56 V HN 0.883 nan 8.190 nan 0.000 0.451 57 N N 0.211 118.861 118.700 -0.083 0.000 2.457 57 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 57 N C 1.387 176.882 175.510 -0.025 0.000 1.050 57 N CA 1.012 54.023 53.050 -0.065 0.000 0.906 57 N CB -0.105 38.318 38.487 -0.106 0.000 0.968 57 N HN 0.222 nan 8.380 nan 0.000 0.445 58 V N 0.481 120.409 119.914 0.024 0.000 2.307 58 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 58 V C 2.646 178.898 176.094 0.263 0.000 1.045 58 V CA 1.785 64.182 62.300 0.160 0.000 1.024 58 V CB -1.152 30.829 31.823 0.262 0.000 0.651 58 V HN 0.571 nan 8.190 nan 0.000 0.449 59 A N -0.482 122.437 122.820 0.167 0.000 1.877 59 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 59 A C 2.180 179.857 177.584 0.153 0.000 1.186 59 A CA 1.905 54.039 52.037 0.161 0.000 0.620 59 A CB -0.529 18.499 19.000 0.048 0.000 0.822 59 A HN 0.595 nan 8.150 nan 0.000 0.443 60 E N -0.721 119.524 120.200 0.075 0.000 2.118 60 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 60 E C 2.140 178.762 176.600 0.037 0.000 0.992 60 E CA 0.716 57.143 56.400 0.046 0.000 0.804 60 E CB -0.393 29.312 29.700 0.009 0.000 0.741 60 E HN 0.625 nan 8.360 nan 0.000 0.458 61 G N 0.795 109.595 108.800 -0.001 0.000 2.529 61 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 61 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 61 G C 1.242 176.063 174.900 -0.131 0.000 1.177 61 G CA 0.915 45.945 45.100 -0.115 0.000 0.773 61 G HN 0.169 nan 8.290 nan 0.000 0.573 62 F N 0.527 120.501 119.950 0.041 0.000 2.186 62 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 62 F C 2.647 178.490 175.800 0.071 0.000 1.090 62 F CA 0.532 58.563 58.000 0.052 0.000 1.307 62 F CB -0.322 38.707 39.000 0.048 0.000 1.019 62 F HN 0.008 nan 8.300 nan 0.000 0.489 63 L N -0.466 120.893 121.223 0.227 0.000 2.127 63 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 63 L C 2.584 179.534 176.870 0.133 0.000 1.089 63 L CA 1.127 56.069 54.840 0.170 0.000 0.757 63 L CB -0.902 41.210 42.059 0.089 0.000 0.899 63 L HN 0.172 nan 8.230 nan 0.000 0.434 64 A N -0.331 122.537 122.820 0.079 0.000 2.066 64 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 64 A C 1.678 179.289 177.584 0.045 0.000 1.157 64 A CA 1.294 53.358 52.037 0.045 0.000 0.670 64 A CB -0.256 18.749 19.000 0.008 0.000 0.804 64 A HN 0.330 nan 8.150 nan 0.000 0.453 65 V N -3.357 116.593 119.914 0.061 0.000 3.006 65 V HA 0.408 4.528 4.120 -0.000 0.000 0.357 65 V C -0.228 175.917 176.094 0.085 0.000 1.377 65 V CA 0.056 62.387 62.300 0.052 0.000 1.198 65 V CB -0.542 31.291 31.823 0.017 0.000 1.216 65 V HN 0.140 nan 8.190 nan 0.000 0.520 66 T N 0.914 115.535 114.554 0.112 0.000 2.952 66 T HA 0.458 4.808 4.350 -0.000 0.000 0.305 66 T C -0.933 173.780 174.700 0.023 0.000 1.064 66 T CA -0.302 61.846 62.100 0.080 0.000 1.008 66 T CB 2.178 71.151 68.868 0.175 0.000 1.078 66 T HN 0.399 nan 8.240 nan 0.000 0.459 67 Q N 3.017 122.750 119.800 -0.112 0.000 2.293 67 Q HA 0.269 4.609 4.340 -0.000 0.000 0.263 67 Q C -0.974 174.840 176.000 -0.310 0.000 1.002 67 Q CA 0.504 56.234 55.803 -0.121 0.000 0.910 67 Q CB 0.162 28.846 28.738 -0.091 0.000 1.185 67 Q HN 0.666 nan 8.270 nan 0.000 0.401 68 H N 2.768 121.855 119.070 0.030 0.000 2.996 68 H HA 0.245 4.801 4.556 -0.000 0.000 0.368 68 H C -0.986 174.358 175.328 0.027 0.000 1.185 68 H CA -0.829 55.237 56.048 0.030 0.000 1.160 68 H CB 1.555 31.340 29.762 0.037 0.000 1.820 68 H HN 0.661 nan 8.280 nan 0.000 0.547 69 D N 0.950 121.446 120.400 0.159 0.000 2.378 69 D HA -0.060 4.580 4.640 -0.000 0.000 0.238 69 D C 1.397 177.752 176.300 0.092 0.000 1.180 69 D CA 0.215 54.274 54.000 0.098 0.000 0.895 69 D CB 1.119 41.963 40.800 0.074 0.000 1.192 69 D HN 0.628 nan 8.370 nan 0.000 0.438 70 E N 1.196 121.433 120.200 0.062 0.000 2.085 70 E HA -0.202 4.147 4.350 -0.000 0.000 0.194 70 E C 1.724 178.349 176.600 0.042 0.000 0.994 70 E CA 1.742 58.172 56.400 0.050 0.000 0.801 70 E CB -0.141 29.582 29.700 0.038 0.000 0.743 70 E HN 0.493 nan 8.360 nan 0.000 0.453 71 A N -0.642 122.202 122.820 0.039 0.000 1.933 71 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 71 A C 2.384 179.985 177.584 0.029 0.000 1.175 71 A CA 2.030 54.085 52.037 0.030 0.000 0.628 71 A CB -0.845 18.171 19.000 0.025 0.000 0.814 71 A HN 0.360 nan 8.150 nan 0.000 0.444 72 T N -0.196 114.383 114.554 0.041 0.000 2.770 72 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 72 T C 1.917 176.581 174.700 -0.060 0.000 1.039 72 T CA 1.452 63.563 62.100 0.017 0.000 1.142 72 T CB -0.175 68.748 68.868 0.092 0.000 0.868 72 T HN 0.507 nan 8.240 nan 0.000 0.435 73 K N 1.086 121.462 120.400 -0.039 0.000 2.059 73 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 73 K C 2.433 179.027 176.600 -0.010 0.000 1.050 73 K CA 1.651 57.909 56.287 -0.049 0.000 0.927 73 K CB -0.132 32.382 32.500 0.022 0.000 0.714 73 K HN 0.452 nan 8.250 nan 0.000 0.447 74 E N -0.080 120.132 120.200 0.020 0.000 2.077 74 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 74 E C 2.201 178.844 176.600 0.071 0.000 0.989 74 E CA 0.752 57.179 56.400 0.045 0.000 0.800 74 E CB 0.012 29.734 29.700 0.037 0.000 0.746 74 E HN 0.207 nan 8.360 nan 0.000 0.452 75 R N 0.851 121.382 120.500 0.052 0.000 2.090 75 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 75 R C 2.252 178.629 176.300 0.127 0.000 1.110 75 R CA 0.720 56.872 56.100 0.087 0.000 0.973 75 R CB -0.074 30.262 30.300 0.060 0.000 0.869 75 R HN 0.159 nan 8.270 nan 0.000 0.440 76 I N 0.888 121.485 120.570 0.046 0.000 2.252 76 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 76 I C 2.016 178.165 176.117 0.054 0.000 1.102 76 I CA 0.650 61.959 61.300 0.015 0.000 1.385 76 I CB -0.207 37.730 38.000 -0.106 0.000 1.064 76 I HN 0.158 nan 8.210 nan 0.000 0.414 77 L N 0.210 121.473 121.223 0.067 0.000 2.046 77 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 77 L C 2.625 179.578 176.870 0.139 0.000 1.077 77 L CA 1.924 56.818 54.840 0.090 0.000 0.747 77 L CB -1.364 40.746 42.059 0.085 0.000 0.896 77 L HN 0.333 nan 8.230 nan 0.000 0.432 78 H N -0.497 118.621 119.070 0.080 0.000 2.353 78 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 78 H C 1.647 177.057 175.328 0.137 0.000 1.090 78 H CA 1.810 57.909 56.048 0.086 0.000 1.327 78 H CB 0.282 30.078 29.762 0.056 0.000 1.383 78 H HN 0.302 nan 8.280 nan 0.000 0.508 79 D N 0.413 120.999 120.400 0.311 0.000 2.123 79 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 79 D C 2.220 178.673 176.300 0.255 0.000 0.992 79 D CA 1.271 55.506 54.000 0.392 0.000 0.833 79 D CB -0.465 40.514 40.800 0.298 0.000 0.954 79 D HN 0.467 nan 8.370 nan 0.000 0.455 80 A N -0.082 122.816 122.820 0.131 0.000 1.972 80 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 80 A C 2.466 180.154 177.584 0.172 0.000 1.169 80 A CA 1.217 53.311 52.037 0.095 0.000 0.635 80 A CB -0.759 18.270 19.000 0.048 0.000 0.810 80 A HN 0.358 nan 8.150 nan 0.000 0.446 81 C N -1.593 117.827 119.300 0.200 0.000 2.486 81 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 81 C C 2.719 177.914 174.990 0.340 0.000 1.302 81 C CA 0.850 60.084 59.018 0.360 0.000 1.720 81 C CB -1.017 26.837 27.740 0.190 0.000 2.030 81 C HN 0.459 nan 8.230 nan 0.000 0.490 82 V N 1.475 121.463 119.914 0.123 0.000 2.358 82 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 82 V C 2.675 178.942 176.094 0.289 0.000 1.047 82 V CA 2.374 64.712 62.300 0.063 0.000 1.035 82 V CB -1.532 30.129 31.823 -0.270 0.000 0.658 82 V HN 0.644 nan 8.190 nan 0.000 0.452 83 G N 0.211 109.259 108.800 0.414 0.000 2.440 83 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 83 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 83 G C 1.627 176.716 174.900 0.314 0.000 1.154 83 G CA 0.991 46.319 45.100 0.379 0.000 0.767 83 G HN 0.579 nan 8.290 nan 0.000 0.552 84 G N -0.036 108.936 108.800 0.286 0.000 2.421 84 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 84 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 84 G C 1.608 176.679 174.900 0.285 0.000 1.171 84 G CA 0.820 46.054 45.100 0.224 0.000 0.775 84 G HN 0.516 nan 8.290 nan 0.000 0.543 85 W N 0.376 121.951 121.300 0.458 0.000 2.381 85 W HA 0.128 4.788 4.660 -0.000 0.000 0.301 85 W C 2.968 179.723 176.519 0.393 0.000 1.205 85 W CA 0.506 58.081 57.345 0.384 0.000 1.285 85 W CB -0.221 29.289 29.460 0.083 0.000 1.133 85 W HN 0.082 nan 8.180 nan 0.000 0.521 86 M N -0.096 119.769 119.600 0.442 0.000 2.113 86 M HA -0.316 4.164 4.480 -0.000 0.000 0.255 86 M C 1.869 178.543 176.300 0.623 0.000 1.073 86 M CA 1.974 57.521 55.300 0.411 0.000 1.091 86 M CB -0.951 31.821 32.600 0.287 0.000 1.309 86 M HN 0.034 nan 8.290 nan 0.000 0.407 87 I N -0.528 120.374 120.570 0.554 0.000 2.142 87 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 87 I C 2.442 178.819 176.117 0.433 0.000 1.078 87 I CA 1.108 62.686 61.300 0.462 0.000 1.343 87 I CB -0.690 37.504 38.000 0.322 0.000 1.046 87 I HN 0.260 nan 8.210 nan 0.000 0.405 88 E N 0.807 121.280 120.200 0.454 0.000 2.070 88 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 88 E C 2.175 179.093 176.600 0.530 0.000 1.004 88 E CA 1.685 58.363 56.400 0.462 0.000 0.805 88 E CB -0.474 29.513 29.700 0.478 0.000 0.744 88 E HN 0.422 nan 8.360 nan 0.000 0.451 89 F N 0.445 120.671 119.950 0.460 0.000 2.186 89 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 89 F C 2.331 178.335 175.800 0.339 0.000 1.090 89 F CA 0.602 58.853 58.000 0.418 0.000 1.307 89 F CB -0.559 38.711 39.000 0.449 0.000 1.019 89 F HN 0.043 nan 8.300 nan 0.000 0.489 90 L N 0.090 121.633 121.223 0.534 0.000 2.093 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 90 L C 2.336 179.354 176.870 0.247 0.000 1.085 90 L CA 1.761 56.827 54.840 0.376 0.000 0.755 90 L CB -0.969 41.295 42.059 0.343 0.000 0.904 90 L HN 0.253 nan 8.230 nan 0.000 0.435 91 Q N -0.684 119.213 119.800 0.162 0.000 2.046 91 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 91 Q C 2.183 178.243 176.000 0.100 0.000 0.975 91 Q CA 1.598 57.412 55.803 0.018 0.000 0.836 91 Q CB -0.221 28.575 28.738 0.096 0.000 0.896 91 Q HN 0.634 nan 8.270 nan 0.000 0.428 92 A N 0.568 123.463 122.820 0.126 0.000 1.892 92 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 92 A C 1.808 179.409 177.584 0.029 0.000 1.188 92 A CA 2.140 54.206 52.037 0.049 0.000 0.631 92 A CB -1.306 17.682 19.000 -0.021 0.000 0.822 92 A HN 0.761 nan 8.150 nan 0.000 0.447 93 H N -2.144 116.916 119.070 -0.017 0.000 2.289 93 H HA -0.247 4.309 4.556 -0.000 0.000 0.296 93 H C 1.827 177.063 175.328 -0.154 0.000 1.091 93 H CA 2.524 58.505 56.048 -0.112 0.000 1.274 93 H CB -0.493 29.174 29.762 -0.158 0.000 1.364 93 H HN 0.577 nan 8.280 nan 0.000 0.490 94 Y N 0.026 120.241 120.300 -0.141 0.000 2.242 94 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 94 Y C 2.658 178.479 175.900 -0.131 0.000 1.137 94 Y CA 0.985 58.968 58.100 -0.196 0.000 1.181 94 Y CB -0.008 38.372 38.460 -0.133 0.000 0.989 94 Y HN 0.190 nan 8.280 nan 0.000 0.527 95 L N -1.147 120.121 121.223 0.074 0.000 1.989 95 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 95 L C 2.298 179.201 176.870 0.056 0.000 1.071 95 L CA 1.188 56.075 54.840 0.078 0.000 0.749 95 L CB -1.051 41.055 42.059 0.078 0.000 0.890 95 L HN 0.106 nan 8.230 nan 0.000 0.431 96 V N -0.067 119.853 119.914 0.009 0.000 2.282 96 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 96 V C 2.606 178.704 176.094 0.006 0.000 1.057 96 V CA 1.881 64.211 62.300 0.050 0.000 1.032 96 V CB -0.484 31.340 31.823 0.002 0.000 0.645 96 V HN 0.477 nan 8.190 nan 0.000 0.447 97 E N -0.277 119.861 120.200 -0.102 0.000 2.072 97 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 97 E C 1.974 178.548 176.600 -0.043 0.000 0.982 97 E CA 1.400 57.736 56.400 -0.106 0.000 0.803 97 E CB -0.520 29.070 29.700 -0.184 0.000 0.755 97 E HN 0.726 nan 8.360 nan 0.000 0.453 98 D N 1.162 121.572 120.400 0.017 0.000 2.158 98 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 98 D C 1.401 177.722 176.300 0.035 0.000 0.995 98 D CA 1.344 55.376 54.000 0.053 0.000 0.846 98 D CB 0.093 40.953 40.800 0.100 0.000 0.941 98 D HN -0.033 nan 8.370 nan 0.000 0.456 99 D N -0.654 119.775 120.400 0.048 0.000 2.149 99 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 99 D C 2.170 178.410 176.300 -0.100 0.000 0.972 99 D CA 0.542 54.604 54.000 0.103 0.000 0.835 99 D CB -0.102 40.863 40.800 0.274 0.000 0.966 99 D HN 0.394 nan 8.370 nan 0.000 0.476 100 I N 0.173 120.523 120.570 -0.367 0.000 2.353 100 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 100 I C 2.439 178.380 176.117 -0.293 0.000 1.119 100 I CA 0.700 61.597 61.300 -0.672 0.000 1.417 100 I CB -0.134 37.549 38.000 -0.528 0.000 1.078 100 I HN -0.071 nan 8.210 nan 0.000 0.421 101 M N 0.232 119.746 119.600 -0.144 0.000 2.077 101 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 101 M C 1.420 177.705 176.300 -0.026 0.000 1.070 101 M CA 1.698 56.961 55.300 -0.062 0.000 1.125 101 M CB -0.350 32.239 32.600 -0.017 0.000 1.339 101 M HN 0.114 nan 8.290 nan 0.000 0.409 102 D N -0.253 120.147 120.400 -0.000 0.000 2.355 102 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 102 D C 1.071 177.395 176.300 0.040 0.000 1.004 102 D CA 0.861 54.879 54.000 0.031 0.000 0.880 102 D CB -0.175 40.657 40.800 0.055 0.000 0.911 102 D HN 0.528 nan 8.370 nan 0.000 0.528 103 G N 0.749 109.571 108.800 0.035 0.000 2.246 103 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 103 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 103 G C 0.291 175.298 174.900 0.179 0.000 1.055 103 G CA 0.334 45.495 45.100 0.102 0.000 0.851 103 G HN 0.282 nan 8.290 nan 0.000 0.500 104 S N -1.504 114.327 115.700 0.218 0.000 2.603 104 S HA 0.486 4.956 4.470 -0.000 0.000 0.268 104 S C 1.605 176.318 174.600 0.188 0.000 1.317 104 S CA -0.000 58.308 58.200 0.181 0.000 1.012 104 S CB 1.843 65.138 63.200 0.158 0.000 0.926 104 S HN 1.368 nan 8.310 nan 0.000 0.539 105 V N -0.045 119.916 119.914 0.078 0.000 3.661 105 V HA 0.522 4.642 4.120 -0.000 0.000 0.271 105 V C 0.094 176.182 176.094 -0.010 0.000 1.315 105 V CA 0.200 62.497 62.300 -0.005 0.000 1.072 105 V CB -0.262 31.548 31.823 -0.022 0.000 0.830 105 V HN 0.737 nan 8.190 nan 0.000 0.443 106 M N 1.628 121.251 119.600 0.038 0.000 2.255 106 M HA 0.678 5.158 4.480 -0.000 0.000 0.275 106 M C -1.432 174.912 176.300 0.073 0.000 1.050 106 M CA -0.646 54.680 55.300 0.043 0.000 0.978 106 M CB 2.151 34.761 32.600 0.016 0.000 1.761 106 M HN 0.241 nan 8.290 nan 0.000 0.479 107 R N 3.840 124.400 120.500 0.102 0.000 2.439 107 R HA 0.615 4.955 4.340 -0.000 0.000 0.310 107 R C -0.511 175.838 176.300 0.082 0.000 0.955 107 R CA -0.000 56.159 56.100 0.098 0.000 0.853 107 R CB 0.913 31.291 30.300 0.130 0.000 1.171 107 R HN 0.813 nan 8.270 nan 0.000 0.449 108 R N 3.380 123.908 120.500 0.046 0.000 3.641 108 R HA -0.249 4.091 4.340 -0.000 0.000 0.286 108 R C 0.660 176.981 176.300 0.035 0.000 1.153 108 R CA 0.888 57.004 56.100 0.026 0.000 0.775 108 R CB -2.019 28.291 30.300 0.015 0.000 1.215 108 R HN 1.176 nan 8.270 nan 0.000 0.474 109 G N -0.640 108.181 108.800 0.034 0.000 2.336 109 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.233 109 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.233 109 G C 0.288 175.208 174.900 0.034 0.000 1.053 109 G CA 0.650 45.766 45.100 0.027 0.000 0.625 109 G HN 0.340 nan 8.290 nan 0.000 0.511 110 K N 1.462 121.904 120.400 0.071 0.000 2.102 110 K HA 0.484 4.804 4.320 -0.000 0.000 0.244 110 K C -2.391 174.260 176.600 0.085 0.000 1.021 110 K CA -1.686 54.654 56.287 0.089 0.000 0.913 110 K CB 0.551 33.181 32.500 0.217 0.000 1.062 110 K HN 0.081 nan 8.250 nan 0.000 0.485 111 P HA 0.012 nan 4.420 nan 0.000 0.270 111 P C -0.438 176.998 177.300 0.227 0.000 1.223 111 P CA -0.375 62.726 63.100 0.001 0.000 0.785 111 P CB 0.415 31.968 31.700 -0.244 0.000 0.923 112 C N 2.209 121.583 119.300 0.122 0.000 2.665 112 C HA -0.050 4.410 4.460 -0.000 0.000 0.416 112 C C 2.106 177.279 174.990 0.305 0.000 1.305 112 C CA -0.139 59.001 59.018 0.203 0.000 1.903 112 C CB -1.142 26.687 27.740 0.148 0.000 2.704 112 C HN 0.764 nan 8.230 nan 0.000 0.629 113 W N 2.670 124.070 121.300 0.166 0.000 2.318 113 W HA -0.243 4.417 4.660 -0.000 0.000 0.313 113 W C 2.005 178.609 176.519 0.142 0.000 1.221 113 W CA 2.294 59.662 57.345 0.039 0.000 1.266 113 W CB -0.498 28.927 29.460 -0.058 0.000 1.150 113 W HN 1.014 nan 8.180 nan 0.000 0.496 114 Y N 0.602 120.885 120.300 -0.029 0.000 2.403 114 Y HA 0.033 4.583 4.550 -0.000 0.000 0.291 114 Y C 2.125 177.977 175.900 -0.080 0.000 1.143 114 Y CA 1.289 59.311 58.100 -0.131 0.000 1.257 114 Y CB -1.339 37.114 38.460 -0.012 0.000 0.984 114 Y HN -0.173 nan 8.280 nan 0.000 0.550 115 R N -0.233 119.909 120.500 -0.596 0.000 2.313 115 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 115 R C -0.543 175.637 176.300 -0.200 0.000 0.958 115 R CA -0.187 55.631 56.100 -0.470 0.000 1.047 115 R CB -0.298 29.685 30.300 -0.529 0.000 0.955 115 R HN 0.204 nan 8.270 nan 0.000 0.481 116 F N 1.785 121.517 119.950 -0.364 0.000 2.543 116 F HA 0.101 4.628 4.527 -0.000 0.000 0.375 116 F C -1.136 174.510 175.800 -0.255 0.000 1.075 116 F CA -2.054 55.763 58.000 -0.306 0.000 1.225 116 F CB 0.638 39.368 39.000 -0.450 0.000 1.099 116 F HN -0.147 nan 8.300 nan 0.000 0.561 117 P HA -0.149 nan 4.420 nan 0.000 0.216 117 P C 1.427 178.710 177.300 -0.029 0.000 1.153 117 P CA 1.649 64.710 63.100 -0.065 0.000 0.858 117 P CB 0.128 31.788 31.700 -0.067 0.000 0.789 118 G N -1.654 107.150 108.800 0.007 0.000 3.124 118 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 118 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 118 G C 1.037 175.950 174.900 0.021 0.000 1.181 118 G CA 0.065 45.186 45.100 0.034 0.000 0.803 118 G HN 0.169 nan 8.290 nan 0.000 0.529 119 V N -0.022 119.837 119.914 -0.092 0.000 2.735 119 V HA 0.237 4.357 4.120 -0.000 0.000 0.234 119 V C 1.303 177.343 176.094 -0.090 0.000 1.121 119 V CA 1.265 63.454 62.300 -0.185 0.000 1.160 119 V CB -0.629 30.753 31.823 -0.736 0.000 0.908 119 V HN 0.737 nan 8.190 nan 0.000 0.495 120 T N -1.744 112.760 114.554 -0.084 0.000 0.541 120 T HA -0.277 4.073 4.350 -0.000 0.000 0.774 120 T C 0.541 175.274 174.700 0.055 0.000 0.992 120 T CA 0.598 62.699 62.100 0.002 0.000 4.077 120 T CB -1.605 67.266 68.868 0.006 0.000 2.303 120 T HN 0.338 nan 8.240 nan 0.000 0.398 121 T N 1.800 116.421 114.554 0.112 0.000 2.803 121 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 121 T C 2.157 176.886 174.700 0.048 0.000 1.052 121 T CA 2.203 64.361 62.100 0.097 0.000 1.136 121 T CB -0.406 68.495 68.868 0.054 0.000 0.864 121 T HN 0.933 nan 8.240 nan 0.000 0.467 122 Q N -0.042 119.779 119.800 0.036 0.000 2.224 122 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 122 Q C 2.283 178.306 176.000 0.038 0.000 0.970 122 Q CA 1.374 57.193 55.803 0.025 0.000 0.865 122 Q CB -0.797 27.949 28.738 0.013 0.000 0.922 122 Q HN 0.455 nan 8.270 nan 0.000 0.445 123 C N 0.690 120.024 119.300 0.057 0.000 2.505 123 C HA 0.224 4.684 4.460 -0.000 0.000 0.279 123 C C 3.012 178.107 174.990 0.175 0.000 1.316 123 C CA 0.543 59.624 59.018 0.104 0.000 1.720 123 C CB -0.924 26.897 27.740 0.134 0.000 2.050 123 C HN 0.741 nan 8.230 nan 0.000 0.493 124 A N 0.997 123.921 122.820 0.173 0.000 1.917 124 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 124 A C 1.948 179.640 177.584 0.179 0.000 1.182 124 A CA 1.886 54.090 52.037 0.278 0.000 0.633 124 A CB -0.701 18.443 19.000 0.239 0.000 0.819 124 A HN 0.613 nan 8.150 nan 0.000 0.448 125 I N -0.559 120.062 120.570 0.084 0.000 2.163 125 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 125 I C 2.445 178.577 176.117 0.025 0.000 1.085 125 I CA 1.948 63.264 61.300 0.026 0.000 1.347 125 I CB -0.478 37.525 38.000 0.005 0.000 1.044 125 I HN 0.432 nan 8.210 nan 0.000 0.408 126 N N 0.712 119.435 118.700 0.039 0.000 2.188 126 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 126 N C 1.437 176.948 175.510 0.002 0.000 1.018 126 N CA 1.326 54.385 53.050 0.016 0.000 0.858 126 N CB -0.015 38.481 38.487 0.015 0.000 0.989 126 N HN 0.191 nan 8.380 nan 0.000 0.426 127 D N -0.578 119.867 120.400 0.075 0.000 2.116 127 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 127 D C 1.887 178.135 176.300 -0.087 0.000 0.998 127 D CA 1.456 55.478 54.000 0.037 0.000 0.836 127 D CB -0.954 40.002 40.800 0.259 0.000 0.951 127 D HN 0.433 nan 8.370 nan 0.000 0.449 128 G N 0.809 109.592 108.800 -0.028 0.000 2.446 128 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 128 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 128 G C 1.824 176.788 174.900 0.106 0.000 1.168 128 G CA 0.616 45.684 45.100 -0.053 0.000 0.771 128 G HN 0.286 nan 8.290 nan 0.000 0.551 129 I N 0.576 121.178 120.570 0.053 0.000 2.208 129 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 129 I C 2.647 178.698 176.117 -0.109 0.000 1.097 129 I CA 0.892 62.214 61.300 0.037 0.000 1.363 129 I CB -0.155 37.843 38.000 -0.004 0.000 1.051 129 I HN 0.171 nan 8.210 nan 0.000 0.413 130 I N 0.070 120.492 120.570 -0.245 0.000 2.286 130 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 130 I C 2.382 178.082 176.117 -0.695 0.000 1.115 130 I CA 1.316 62.282 61.300 -0.557 0.000 1.392 130 I CB -0.285 37.270 38.000 -0.741 0.000 1.065 130 I HN 0.188 nan 8.210 nan 0.000 0.418 131 L N 0.486 121.470 121.223 -0.398 0.000 2.079 131 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 131 L C 2.602 179.591 176.870 0.199 0.000 1.081 131 L CA 1.542 56.377 54.840 -0.009 0.000 0.752 131 L CB -0.484 41.617 42.059 0.070 0.000 0.896 131 L HN 0.221 nan 8.230 nan 0.000 0.433 132 K N -0.853 119.554 120.400 0.013 0.000 2.076 132 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 132 K C 2.423 179.047 176.600 0.040 0.000 1.051 132 K CA 1.203 57.443 56.287 -0.078 0.000 0.949 132 K CB 0.037 32.193 32.500 -0.574 0.000 0.726 132 K HN 0.081 nan 8.250 nan 0.000 0.443 133 S N 0.061 115.739 115.700 -0.038 0.000 2.370 133 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 133 S C 1.600 176.282 174.600 0.137 0.000 1.033 133 S CA 1.064 59.261 58.200 -0.005 0.000 1.011 133 S CB -0.295 62.831 63.200 -0.123 0.000 0.852 133 S HN 0.429 nan 8.310 nan 0.000 0.457 134 W N 2.158 123.503 121.300 0.075 0.000 2.318 134 W HA -0.120 4.540 4.660 -0.000 0.000 0.313 134 W C 2.994 179.519 176.519 0.010 0.000 1.221 134 W CA 1.856 59.234 57.345 0.055 0.000 1.266 134 W CB -1.870 27.686 29.460 0.160 0.000 1.150 134 W HN 0.593 nan 8.180 nan 0.000 0.496 135 T N -1.108 113.622 114.554 0.294 0.000 2.737 135 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 135 T C 1.631 176.323 174.700 -0.013 0.000 1.040 135 T CA 1.747 63.919 62.100 0.120 0.000 1.142 135 T CB -0.337 68.667 68.868 0.227 0.000 0.861 135 T HN 0.037 nan 8.240 nan 0.000 0.456 136 Q N 0.577 120.425 119.800 0.080 0.000 2.137 136 Q HA 0.234 4.574 4.340 -0.000 0.000 0.198 136 Q C 2.483 178.641 176.000 0.263 0.000 0.960 136 Q CA 0.850 56.736 55.803 0.138 0.000 0.847 136 Q CB -0.449 28.422 28.738 0.220 0.000 0.915 136 Q HN 0.606 nan 8.270 nan 0.000 0.448 137 I N 1.289 122.001 120.570 0.237 0.000 2.179 137 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 137 I C 2.426 178.682 176.117 0.232 0.000 1.088 137 I CA 1.326 62.781 61.300 0.259 0.000 1.357 137 I CB -0.359 37.781 38.000 0.234 0.000 1.051 137 I HN 0.225 nan 8.210 nan 0.000 0.409 138 M N -0.343 119.347 119.600 0.150 0.000 2.557 138 M HA 0.088 4.568 4.480 -0.000 0.000 0.259 138 M C 2.048 178.366 176.300 0.031 0.000 1.086 138 M CA 1.526 56.901 55.300 0.125 0.000 1.096 138 M CB -0.445 32.204 32.600 0.082 0.000 1.424 138 M HN 0.116 nan 8.290 nan 0.000 0.488 139 A N 0.788 123.598 122.820 -0.015 0.000 1.843 139 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 139 A C 1.628 179.140 177.584 -0.119 0.000 1.202 139 A CA 0.935 52.903 52.037 -0.116 0.000 0.607 139 A CB -1.250 17.654 19.000 -0.160 0.000 0.847 139 A HN 0.773 nan 8.150 nan 0.000 0.445 140 W N -0.801 120.498 121.300 -0.002 0.000 2.392 140 W HA -0.086 4.574 4.660 -0.000 0.000 0.279 140 W C 2.229 178.714 176.519 -0.057 0.000 1.225 140 W CA 1.486 58.828 57.345 -0.004 0.000 1.233 140 W CB -0.252 29.221 29.460 0.020 0.000 1.122 140 W HN 0.702 nan 8.180 nan 0.000 0.561 141 H N -1.896 117.162 119.070 -0.021 0.000 2.266 141 H HA -0.158 4.398 4.556 -0.000 0.000 0.308 141 H C 1.855 176.939 175.328 -0.406 0.000 1.057 141 H CA 2.367 58.230 56.048 -0.308 0.000 1.330 141 H CB -0.801 28.545 29.762 -0.693 0.000 1.400 141 H HN 0.124 nan 8.280 nan 0.000 0.503 142 Y N -1.020 119.120 120.300 -0.266 0.000 2.314 142 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 142 Y C 1.119 176.841 175.900 -0.297 0.000 1.129 142 Y CA 0.769 58.629 58.100 -0.400 0.000 1.201 142 Y CB 0.132 38.240 38.460 -0.588 0.000 0.999 142 Y HN 0.191 nan 8.280 nan 0.000 0.541 143 F N -1.474 118.480 119.950 0.005 0.000 2.750 143 F HA 0.365 4.892 4.527 -0.000 0.000 0.297 143 F C 1.743 177.382 175.800 -0.267 0.000 1.138 143 F CA -0.347 57.550 58.000 -0.173 0.000 1.346 143 F CB 0.076 38.947 39.000 -0.216 0.000 0.965 143 F HN -0.037 nan 8.300 nan 0.000 0.514 144 A N 0.127 122.920 122.820 -0.046 0.000 1.972 144 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 144 A C 1.665 179.208 177.584 -0.069 0.000 1.169 144 A CA 1.800 53.814 52.037 -0.039 0.000 0.635 144 A CB -0.287 18.697 19.000 -0.027 0.000 0.810 144 A HN 0.249 nan 8.150 nan 0.000 0.446 145 D N -0.770 119.577 120.400 -0.089 0.000 2.360 145 D HA 0.055 4.695 4.640 -0.000 0.000 0.210 145 D C 0.242 176.448 176.300 -0.156 0.000 1.047 145 D CA 0.051 53.994 54.000 -0.095 0.000 0.854 145 D CB 0.016 40.776 40.800 -0.066 0.000 0.936 145 D HN 0.201 nan 8.370 nan 0.000 0.514 146 R N 2.012 122.347 120.500 -0.274 0.000 2.389 146 R HA 0.146 4.486 4.340 -0.000 0.000 0.295 146 R C -1.415 174.575 176.300 -0.517 0.000 1.075 146 R CA -1.337 54.456 56.100 -0.512 0.000 1.005 146 R CB 0.182 29.790 30.300 -1.153 0.000 0.987 146 R HN -0.020 nan 8.270 nan 0.000 0.452 147 P HA -0.170 nan 4.420 nan 0.000 0.216 147 P C 0.881 178.037 177.300 -0.239 0.000 1.150 147 P CA 1.468 64.446 63.100 -0.203 0.000 0.843 147 P CB -0.133 31.525 31.700 -0.070 0.000 0.787 148 F N -1.877 117.944 119.950 -0.216 0.000 2.769 148 F HA 0.212 4.739 4.527 -0.000 0.000 0.304 148 F C 1.683 177.263 175.800 -0.366 0.000 1.158 148 F CA -0.511 57.287 58.000 -0.336 0.000 1.398 148 F CB -1.440 37.354 39.000 -0.344 0.000 1.094 148 F HN -0.241 nan 8.300 nan 0.000 0.553 149 L N 1.559 122.513 121.223 -0.448 0.000 1.961 149 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 149 L C 2.372 179.084 176.870 -0.264 0.000 1.072 149 L CA 1.789 56.403 54.840 -0.377 0.000 0.749 149 L CB -0.915 40.894 42.059 -0.417 0.000 0.889 149 L HN 0.087 nan 8.230 nan 0.000 0.432 150 K N -0.373 119.895 120.400 -0.220 0.000 2.089 150 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 150 K C 1.763 178.286 176.600 -0.128 0.000 1.048 150 K CA 2.214 58.417 56.287 -0.140 0.000 0.926 150 K CB -0.480 31.965 32.500 -0.090 0.000 0.714 150 K HN 0.462 nan 8.250 nan 0.000 0.448 151 D N 0.516 120.788 120.400 -0.213 0.000 2.178 151 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 151 D C 1.725 177.866 176.300 -0.264 0.000 0.974 151 D CA 0.471 54.286 54.000 -0.308 0.000 0.841 151 D CB 0.030 40.462 40.800 -0.613 0.000 0.953 151 D HN -0.003 nan 8.370 nan 0.000 0.478 152 L N 0.112 121.215 121.223 -0.199 0.000 2.072 152 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 152 L C 1.784 178.760 176.870 0.176 0.000 1.079 152 L CA 1.335 56.229 54.840 0.090 0.000 0.752 152 L CB -0.231 41.936 42.059 0.179 0.000 0.906 152 L HN 0.057 nan 8.230 nan 0.000 0.436 153 L N -1.469 119.783 121.223 0.048 0.000 2.083 153 L HA -0.259 4.080 4.340 -0.000 0.000 0.209 153 L C 2.777 179.754 176.870 0.179 0.000 1.083 153 L CA 1.254 56.141 54.840 0.079 0.000 0.752 153 L CB -0.877 41.151 42.059 -0.053 0.000 0.899 153 L HN 0.478 nan 8.230 nan 0.000 0.433 154 C N -0.012 119.364 119.300 0.127 0.000 2.446 154 C HA -0.121 4.338 4.460 -0.000 0.000 0.277 154 C C 2.754 177.863 174.990 0.198 0.000 1.275 154 C CA 0.686 59.787 59.018 0.139 0.000 1.727 154 C CB -0.548 27.245 27.740 0.088 0.000 2.010 154 C HN 0.513 nan 8.230 nan 0.000 0.486 155 L N -0.278 121.097 121.223 0.254 0.000 2.093 155 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 155 L C 2.083 179.130 176.870 0.296 0.000 1.085 155 L CA 1.946 56.963 54.840 0.295 0.000 0.755 155 L CB -1.029 41.276 42.059 0.410 0.000 0.904 155 L HN 0.400 nan 8.230 nan 0.000 0.435 156 F N -0.197 119.872 119.950 0.198 0.000 2.075 156 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 156 F C 2.736 178.644 175.800 0.181 0.000 1.113 156 F CA 2.146 60.264 58.000 0.198 0.000 1.218 156 F CB -0.374 38.739 39.000 0.188 0.000 0.984 156 F HN 0.202 nan 8.300 nan 0.000 0.472 157 Q N 0.997 121.019 119.800 0.369 0.000 2.062 157 Q HA -0.296 4.044 4.340 -0.000 0.000 0.209 157 Q C 2.213 178.316 176.000 0.172 0.000 0.996 157 Q CA 2.275 58.224 55.803 0.244 0.000 0.859 157 Q CB -0.390 28.465 28.738 0.196 0.000 0.920 157 Q HN 0.407 nan 8.270 nan 0.000 0.415 158 K N -0.762 119.733 120.400 0.158 0.000 2.057 158 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 158 K C 2.187 178.822 176.600 0.058 0.000 1.050 158 K CA 1.191 57.558 56.287 0.134 0.000 0.935 158 K CB -0.086 32.489 32.500 0.126 0.000 0.715 158 K HN 0.025 nan 8.250 nan 0.000 0.439 159 V N 1.634 121.579 119.914 0.052 0.000 2.295 159 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 159 V C 1.977 178.082 176.094 0.017 0.000 1.049 159 V CA 2.233 64.549 62.300 0.028 0.000 1.024 159 V CB -0.460 31.416 31.823 0.088 0.000 0.648 159 V HN 0.441 nan 8.190 nan 0.000 0.447 160 D N -0.998 119.409 120.400 0.012 0.000 2.104 160 D HA -0.269 4.371 4.640 -0.000 0.000 0.194 160 D C 2.032 178.456 176.300 0.206 0.000 0.994 160 D CA 1.637 55.704 54.000 0.112 0.000 0.830 160 D CB -0.277 40.584 40.800 0.100 0.000 0.959 160 D HN 0.488 nan 8.370 nan 0.000 0.452 161 Y N 1.005 121.323 120.300 0.030 0.000 2.145 161 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 161 Y C 2.229 178.106 175.900 -0.037 0.000 1.145 161 Y CA 1.702 59.808 58.100 0.011 0.000 1.148 161 Y CB -0.980 37.475 38.460 -0.008 0.000 0.981 161 Y HN 0.045 nan 8.280 nan 0.000 0.507 162 A N -0.802 121.912 122.820 -0.178 0.000 1.908 162 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 162 A C 2.281 179.810 177.584 -0.092 0.000 1.181 162 A CA 2.460 54.338 52.037 -0.266 0.000 0.627 162 A CB -1.344 17.288 19.000 -0.614 0.000 0.818 162 A HN 0.505 nan 8.150 nan 0.000 0.445 163 T N 0.220 114.740 114.554 -0.057 0.000 2.746 163 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 163 T C 2.223 176.807 174.700 -0.193 0.000 1.039 163 T CA 1.595 63.605 62.100 -0.150 0.000 1.142 163 T CB -0.450 68.161 68.868 -0.428 0.000 0.866 163 T HN 0.611 nan 8.240 nan 0.000 0.444 164 A N 0.931 123.734 122.820 -0.029 0.000 1.902 164 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 164 A C 2.585 180.103 177.584 -0.110 0.000 1.181 164 A CA 1.263 53.352 52.037 0.087 0.000 0.623 164 A CB -0.983 18.158 19.000 0.235 0.000 0.818 164 A HN 0.352 nan 8.150 nan 0.000 0.443 165 V N -0.083 119.652 119.914 -0.299 0.000 2.343 165 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 165 V C 2.819 178.563 176.094 -0.584 0.000 1.051 165 V CA 1.961 63.929 62.300 -0.554 0.000 1.036 165 V CB -1.422 29.941 31.823 -0.766 0.000 0.654 165 V HN 0.610 nan 8.190 nan 0.000 0.451 166 G N -1.209 107.469 108.800 -0.202 0.000 2.418 166 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 166 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 166 G C 1.498 176.418 174.900 0.033 0.000 1.158 166 G CA 0.524 45.671 45.100 0.078 0.000 0.771 166 G HN 0.437 nan 8.290 nan 0.000 0.545 167 Q N -0.442 119.343 119.800 -0.025 0.000 2.096 167 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 167 Q C 2.475 178.476 176.000 0.001 0.000 0.982 167 Q CA 0.932 56.745 55.803 0.015 0.000 0.850 167 Q CB -0.400 28.365 28.738 0.046 0.000 0.901 167 Q HN 0.479 nan 8.270 nan 0.000 0.422 168 M N -0.346 119.197 119.600 -0.096 0.000 2.117 168 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 168 M C 1.732 178.013 176.300 -0.032 0.000 1.065 168 M CA 1.602 56.836 55.300 -0.110 0.000 1.114 168 M CB -0.617 31.844 32.600 -0.232 0.000 1.361 168 M HN 0.220 nan 8.290 nan 0.000 0.408 169 Y N 0.143 120.439 120.300 -0.007 0.000 2.165 169 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 169 Y C 2.349 178.261 175.900 0.021 0.000 1.155 169 Y CA 1.358 59.457 58.100 -0.001 0.000 1.164 169 Y CB -0.448 38.008 38.460 -0.008 0.000 0.978 169 Y HN 0.379 nan 8.280 nan 0.000 0.513 170 D N -0.267 120.247 120.400 0.189 0.000 2.097 170 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 170 D C 2.063 178.428 176.300 0.108 0.000 0.984 170 D CA 0.913 54.991 54.000 0.130 0.000 0.826 170 D CB -0.259 40.608 40.800 0.111 0.000 0.973 170 D HN 0.094 nan 8.370 nan 0.000 0.460 171 V N -0.010 119.958 119.914 0.089 0.000 3.141 171 V HA -0.041 4.079 4.120 -0.000 0.000 0.265 171 V C 1.550 177.689 176.094 0.076 0.000 1.126 171 V CA 2.078 64.421 62.300 0.072 0.000 1.141 171 V CB -0.461 31.392 31.823 0.051 0.000 0.743 171 V HN 0.564 nan 8.190 nan 0.000 0.492 172 T N -3.496 111.113 114.554 0.092 0.000 3.228 172 T HA 0.115 4.465 4.350 -0.000 0.000 0.278 172 T C 1.442 176.209 174.700 0.112 0.000 1.014 172 T CA 0.489 62.644 62.100 0.092 0.000 0.904 172 T CB 0.214 69.133 68.868 0.086 0.000 1.110 172 T HN 0.529 nan 8.240 nan 0.000 0.541 173 S N 1.768 117.543 115.700 0.124 0.000 2.489 173 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 173 S C 1.864 176.592 174.600 0.215 0.000 0.995 173 S CA -0.048 58.231 58.200 0.132 0.000 0.934 173 S CB -0.472 62.780 63.200 0.086 0.000 0.771 173 S HN 0.595 nan 8.310 nan 0.000 0.522 174 M N 0.425 120.149 119.600 0.208 0.000 2.453 174 M HA 0.434 4.914 4.480 -0.000 0.000 0.239 174 M C -0.219 176.134 176.300 0.088 0.000 1.151 174 M CA -0.769 54.667 55.300 0.227 0.000 0.989 174 M CB -2.000 30.722 32.600 0.202 0.000 1.548 174 M HN 0.147 nan 8.290 nan 0.000 0.479 175 C N 1.162 120.514 119.300 0.086 0.000 2.349 175 C HA 0.563 5.023 4.460 -0.000 0.000 0.361 175 C C 0.347 175.362 174.990 0.040 0.000 1.189 175 C CA -0.737 58.305 59.018 0.040 0.000 2.155 175 C CB 1.556 29.323 27.740 0.046 0.000 2.336 175 C HN 0.428 nan 8.230 nan 0.000 0.540 176 D N 1.263 121.672 120.400 0.014 0.000 2.277 176 D HA 0.135 4.775 4.640 -0.000 0.000 0.249 176 D C 0.839 177.159 176.300 0.032 0.000 1.134 176 D CA 0.258 54.270 54.000 0.020 0.000 0.863 176 D CB 1.523 42.323 40.800 0.000 0.000 1.143 176 D HN 0.508 nan 8.370 nan 0.000 0.458 177 S N 2.635 118.361 115.700 0.042 0.000 2.368 177 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 177 S C 1.650 176.270 174.600 0.033 0.000 1.044 177 S CA 1.380 59.605 58.200 0.042 0.000 1.062 177 S CB -0.125 63.100 63.200 0.041 0.000 0.931 177 S HN 0.614 nan 8.310 nan 0.000 0.440 178 N N 0.867 119.584 118.700 0.027 0.000 2.520 178 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 178 N C 1.009 176.530 175.510 0.019 0.000 1.068 178 N CA 0.681 53.745 53.050 0.022 0.000 0.911 178 N CB -0.160 38.339 38.487 0.020 0.000 0.961 178 N HN 0.345 nan 8.380 nan 0.000 0.446 179 K N 0.526 120.937 120.400 0.018 0.000 2.284 179 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 179 K C 0.610 177.221 176.600 0.017 0.000 1.048 179 K CA -0.275 56.020 56.287 0.014 0.000 0.987 179 K CB 0.155 32.660 32.500 0.009 0.000 0.800 179 K HN 0.206 nan 8.250 nan 0.000 0.486 180 L N 3.326 124.563 121.223 0.023 0.000 2.771 180 L HA -0.142 4.198 4.340 -0.000 0.000 0.278 180 L C -0.145 176.738 176.870 0.021 0.000 1.175 180 L CA 0.618 55.473 54.840 0.025 0.000 0.973 180 L CB -0.145 41.934 42.059 0.034 0.000 1.286 180 L HN 0.075 nan 8.230 nan 0.000 0.481 181 D N 5.593 126.004 120.400 0.018 0.000 2.470 181 D HA 0.233 4.873 4.640 -0.000 0.000 0.233 181 D C -1.892 174.417 176.300 0.014 0.000 1.372 181 D CA -1.461 52.548 54.000 0.016 0.000 0.994 181 D CB 1.978 42.786 40.800 0.013 0.000 1.377 181 D HN 0.024 nan 8.370 nan 0.000 0.586 182 P HA -0.109 nan 4.420 nan 0.000 0.219 182 P C 0.657 177.964 177.300 0.010 0.000 1.144 182 P CA 1.108 64.216 63.100 0.013 0.000 0.806 182 P CB 0.494 32.202 31.700 0.013 0.000 0.771 183 E N -1.671 118.534 120.200 0.010 0.000 2.340 183 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 183 E C 0.050 176.654 176.600 0.007 0.000 0.996 183 E CA 0.124 56.529 56.400 0.008 0.000 0.869 183 E CB 0.379 30.083 29.700 0.008 0.000 0.835 183 E HN -0.004 nan 8.360 nan 0.000 0.493 184 V N 1.665 121.583 119.914 0.008 0.000 2.417 184 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 184 V C -0.077 176.021 176.094 0.007 0.000 1.024 184 V CA -0.924 61.380 62.300 0.007 0.000 0.861 184 V CB 1.321 33.148 31.823 0.007 0.000 0.985 184 V HN 0.169 nan 8.190 nan 0.000 0.436 185 A N 5.096 127.919 122.820 0.005 0.000 2.565 185 A HA 0.223 4.543 4.320 -0.000 0.000 0.237 185 A C 0.298 177.885 177.584 0.005 0.000 1.053 185 A CA 0.053 52.093 52.037 0.005 0.000 0.755 185 A CB 0.041 19.043 19.000 0.003 0.000 0.980 185 A HN 0.729 nan 8.150 nan 0.000 0.506 186 Q N 2.298 122.102 119.800 0.006 0.000 2.337 186 Q HA 0.362 4.702 4.340 -0.000 0.000 0.255 186 Q C -2.062 173.939 176.000 0.001 0.000 0.997 186 Q CA -1.274 54.533 55.803 0.007 0.000 0.925 186 Q CB 0.890 29.636 28.738 0.013 0.000 1.212 186 Q HN 0.617 nan 8.270 nan 0.000 0.436 187 P HA 0.270 nan 4.420 nan 0.000 0.286 187 P C 0.054 177.339 177.300 -0.025 0.000 1.261 187 P CA -0.549 62.544 63.100 -0.013 0.000 0.821 187 P CB 0.927 32.619 31.700 -0.014 0.000 1.013 188 M N 0.800 120.380 119.600 -0.033 0.000 2.247 188 M HA -0.019 4.461 4.480 -0.000 0.000 0.318 188 M C 0.971 177.189 176.300 -0.137 0.000 1.054 188 M CA 0.878 56.136 55.300 -0.069 0.000 1.117 188 M CB 0.155 32.721 32.600 -0.057 0.000 1.515 188 M HN 0.455 nan 8.290 nan 0.000 0.442 189 T N 0.971 115.372 114.554 -0.256 0.000 2.916 189 T HA 0.087 4.437 4.350 -0.000 0.000 0.303 189 T C 1.220 175.625 174.700 -0.493 0.000 1.025 189 T CA 0.222 62.099 62.100 -0.372 0.000 1.142 189 T CB 0.406 68.990 68.868 -0.473 0.000 0.947 189 T HN 0.879 nan 8.240 nan 0.000 0.544 190 T N 0.688 115.105 114.554 -0.228 0.000 3.037 190 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 190 T C 1.251 176.001 174.700 0.083 0.000 1.073 190 T CA 0.724 62.794 62.100 -0.050 0.000 1.091 190 T CB 0.087 68.963 68.868 0.013 0.000 0.935 190 T HN 0.764 nan 8.240 nan 0.000 0.488 191 D N 0.253 120.654 120.400 0.001 0.000 2.355 191 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 191 D C 0.513 176.936 176.300 0.205 0.000 1.010 191 D CA -0.189 53.878 54.000 0.112 0.000 0.875 191 D CB -0.556 40.274 40.800 0.050 0.000 0.966 191 D HN 0.437 nan 8.370 nan 0.000 0.512 192 F N 0.439 120.341 119.950 -0.081 0.000 3.057 192 F HA -0.275 4.252 4.527 -0.000 0.000 0.287 192 F C 1.747 177.537 175.800 -0.016 0.000 0.834 192 F CA 0.218 58.090 58.000 -0.214 0.000 1.147 192 F CB -1.845 36.887 39.000 -0.447 0.000 1.245 192 F HN 0.169 nan 8.300 nan 0.000 0.509 193 A N -0.371 122.533 122.820 0.139 0.000 2.121 193 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 193 A C 1.734 179.430 177.584 0.187 0.000 1.154 193 A CA 1.604 53.724 52.037 0.137 0.000 0.679 193 A CB -0.307 18.742 19.000 0.082 0.000 0.795 193 A HN 0.624 nan 8.150 nan 0.000 0.458 194 E N -1.253 119.111 120.200 0.272 0.000 2.394 194 E HA 0.146 4.496 4.350 -0.000 0.000 0.191 194 E C -0.972 175.877 176.600 0.415 0.000 1.044 194 E CA -0.387 56.181 56.400 0.278 0.000 0.939 194 E CB 0.073 29.897 29.700 0.207 0.000 1.089 194 E HN 0.514 nan 8.360 nan 0.000 0.456 195 F N 1.496 121.523 119.950 0.128 0.000 2.508 195 F HA 0.140 4.667 4.527 -0.000 0.000 0.329 195 F C 0.631 176.455 175.800 0.041 0.000 1.198 195 F CA -0.646 57.426 58.000 0.120 0.000 1.268 195 F CB 0.119 39.218 39.000 0.164 0.000 1.584 195 F HN -0.191 nan 8.300 nan 0.000 0.570 196 T N -2.401 112.241 114.554 0.146 0.000 2.940 196 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 196 T C -1.956 172.783 174.700 0.065 0.000 1.033 196 T CA -2.357 59.789 62.100 0.077 0.000 1.033 196 T CB 2.332 71.243 68.868 0.072 0.000 1.079 196 T HN -0.109 nan 8.240 nan 0.000 0.496 197 P HA -0.098 nan 4.420 nan 0.000 0.215 197 P C 1.742 179.126 177.300 0.140 0.000 1.157 197 P CA 1.769 64.923 63.100 0.089 0.000 0.874 197 P CB -0.310 31.424 31.700 0.057 0.000 0.790 198 A N -0.474 122.398 122.820 0.087 0.000 1.859 198 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 198 A C 2.246 179.865 177.584 0.058 0.000 1.198 198 A CA 2.055 54.133 52.037 0.067 0.000 0.629 198 A CB -1.747 17.280 19.000 0.045 0.000 0.830 198 A HN 0.127 nan 8.150 nan 0.000 0.446 199 I N -2.138 118.464 120.570 0.054 0.000 2.286 199 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 199 I C 2.449 178.585 176.117 0.031 0.000 1.115 199 I CA 1.639 62.950 61.300 0.018 0.000 1.392 199 I CB -0.337 37.678 38.000 0.026 0.000 1.065 199 I HN 0.572 nan 8.210 nan 0.000 0.418 200 Y N 1.868 122.148 120.300 -0.035 0.000 2.200 200 Y HA -0.237 4.313 4.550 -0.000 0.000 0.290 200 Y C 2.405 178.321 175.900 0.027 0.000 1.137 200 Y CA 1.611 59.699 58.100 -0.020 0.000 1.163 200 Y CB -0.134 38.315 38.460 -0.019 0.000 0.988 200 Y HN -0.048 nan 8.280 nan 0.000 0.518 201 K N 0.004 120.431 120.400 0.046 0.000 2.057 201 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 201 K C 2.409 178.961 176.600 -0.080 0.000 1.049 201 K CA 1.345 57.617 56.287 -0.025 0.000 0.931 201 K CB -0.253 32.290 32.500 0.071 0.000 0.714 201 K HN 0.172 nan 8.250 nan 0.000 0.440 202 R N 1.519 121.996 120.500 -0.038 0.000 2.083 202 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 202 R C 2.073 178.405 176.300 0.052 0.000 1.137 202 R CA 1.600 57.702 56.100 0.003 0.000 0.951 202 R CB -0.532 29.718 30.300 -0.083 0.000 0.851 202 R HN 0.195 nan 8.270 nan 0.000 0.434 203 I N 0.434 120.971 120.570 -0.055 0.000 2.076 203 I HA -0.314 3.856 4.170 -0.000 0.000 0.237 203 I C 2.557 178.683 176.117 0.016 0.000 1.059 203 I CA 1.488 62.799 61.300 0.019 0.000 1.317 203 I CB -0.438 37.527 38.000 -0.058 0.000 1.037 203 I HN -0.014 nan 8.210 nan 0.000 0.398 204 V N 0.984 120.776 119.914 -0.204 0.000 2.282 204 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 204 V C 2.540 178.598 176.094 -0.061 0.000 1.057 204 V CA 2.222 64.416 62.300 -0.176 0.000 1.032 204 V CB -0.775 30.847 31.823 -0.335 0.000 0.645 204 V HN 0.436 nan 8.190 nan 0.000 0.447 205 K N -0.753 119.581 120.400 -0.110 0.000 2.015 205 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 205 K C 2.154 178.663 176.600 -0.151 0.000 1.052 205 K CA 2.544 58.670 56.287 -0.267 0.000 0.937 205 K CB -0.398 31.820 32.500 -0.469 0.000 0.719 205 K HN 0.542 nan 8.250 nan 0.000 0.446 206 Y N 0.544 120.974 120.300 0.217 0.000 2.286 206 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 206 Y C 2.275 178.313 175.900 0.231 0.000 1.124 206 Y CA 1.558 59.866 58.100 0.346 0.000 1.178 206 Y CB 0.013 38.616 38.460 0.238 0.000 1.010 206 Y HN 0.237 nan 8.280 nan 0.000 0.536 207 K N -1.454 119.106 120.400 0.267 0.000 2.305 207 K HA 0.067 4.387 4.320 -0.000 0.000 0.199 207 K C 1.124 177.818 176.600 0.157 0.000 1.047 207 K CA 1.665 58.051 56.287 0.165 0.000 0.976 207 K CB -0.093 32.483 32.500 0.127 0.000 0.765 207 K HN 0.017 nan 8.250 nan 0.000 0.474 208 T N 0.110 114.711 114.554 0.079 0.000 3.182 208 T HA -0.048 4.302 4.350 -0.000 0.000 0.244 208 T C 1.846 176.422 174.700 -0.206 0.000 0.981 208 T CA 0.915 62.962 62.100 -0.088 0.000 1.182 208 T CB 0.021 68.903 68.868 0.024 0.000 1.043 208 T HN 0.476 nan 8.240 nan 0.000 0.424 209 T N 0.935 115.444 114.554 -0.075 0.000 2.833 209 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 209 T C 1.671 176.295 174.700 -0.127 0.000 1.054 209 T CA 1.087 63.142 62.100 -0.075 0.000 1.135 209 T CB -0.859 67.980 68.868 -0.048 0.000 0.869 209 T HN 0.249 nan 8.240 nan 0.000 0.466 210 F N 1.617 121.584 119.950 0.028 0.000 2.060 210 F HA 0.029 4.555 4.527 -0.000 0.000 0.295 210 F C 2.433 178.245 175.800 0.021 0.000 1.120 210 F CA 1.444 59.482 58.000 0.062 0.000 1.205 210 F CB -0.757 38.302 39.000 0.098 0.000 0.986 210 F HN 0.315 nan 8.300 nan 0.000 0.470 211 Y N -1.079 119.302 120.300 0.136 0.000 2.516 211 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 211 Y C 1.811 177.663 175.900 -0.080 0.000 1.131 211 Y CA 1.091 59.201 58.100 0.017 0.000 1.281 211 Y CB -1.437 37.020 38.460 -0.004 0.000 1.013 211 Y HN -0.097 nan 8.280 nan 0.000 0.554 212 T N -0.858 113.324 114.554 -0.620 0.000 3.033 212 T HA 0.091 4.441 4.350 -0.000 0.000 0.248 212 T C 0.725 174.884 174.700 -0.902 0.000 1.040 212 T CA 1.416 62.986 62.100 -0.883 0.000 1.133 212 T CB -0.131 68.013 68.868 -1.207 0.000 0.895 212 T HN 0.486 nan 8.240 nan 0.000 0.465 213 Y N -0.857 119.323 120.300 -0.200 0.000 2.736 213 Y HA 0.364 4.914 4.550 -0.000 0.000 0.272 213 Y C 1.704 177.541 175.900 -0.105 0.000 1.118 213 Y CA -0.513 57.499 58.100 -0.146 0.000 1.248 213 Y CB -0.091 38.279 38.460 -0.150 0.000 1.437 213 Y HN -0.031 nan 8.280 nan 0.000 0.481 214 L N 0.424 121.656 121.223 0.015 0.000 1.989 214 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 214 L C 2.184 179.079 176.870 0.040 0.000 1.071 214 L CA 1.691 56.526 54.840 -0.008 0.000 0.749 214 L CB -0.933 41.116 42.059 -0.016 0.000 0.890 214 L HN 0.286 nan 8.230 nan 0.000 0.431 215 L N -0.137 121.132 121.223 0.077 0.000 1.989 215 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 215 L C -0.533 176.379 176.870 0.069 0.000 1.071 215 L CA 2.179 57.078 54.840 0.099 0.000 0.749 215 L CB -1.729 40.411 42.059 0.135 0.000 0.890 215 L HN 0.203 nan 8.230 nan 0.000 0.431 216 P HA -0.134 nan 4.420 nan 0.000 0.217 216 P C 2.112 179.432 177.300 0.033 0.000 1.150 216 P CA 1.435 64.557 63.100 0.037 0.000 0.832 216 P CB -0.015 31.683 31.700 -0.003 0.000 0.787 217 L N -1.192 120.070 121.223 0.064 0.000 2.046 217 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 217 L C 2.301 179.205 176.870 0.057 0.000 1.077 217 L CA 1.330 56.268 54.840 0.164 0.000 0.747 217 L CB -0.955 41.249 42.059 0.242 0.000 0.896 217 L HN -0.148 nan 8.230 nan 0.000 0.432 218 V N -0.752 119.094 119.914 -0.113 0.000 2.719 218 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 218 V C 2.246 177.969 176.094 -0.617 0.000 1.065 218 V CA 1.445 63.486 62.300 -0.432 0.000 1.086 218 V CB -0.203 31.361 31.823 -0.432 0.000 0.700 218 V HN 0.451 nan 8.190 nan 0.000 0.467 219 M N 1.053 120.498 119.600 -0.258 0.000 2.200 219 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 219 M C 1.968 178.171 176.300 -0.162 0.000 1.066 219 M CA 2.099 57.321 55.300 -0.129 0.000 1.127 219 M CB -0.546 32.092 32.600 0.062 0.000 1.379 219 M HN 0.280 nan 8.290 nan 0.000 0.420 220 G N 0.571 109.306 108.800 -0.107 0.000 2.422 220 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 220 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 220 G C 1.430 176.240 174.900 -0.149 0.000 1.146 220 G CA 0.944 46.007 45.100 -0.061 0.000 0.769 220 G HN 0.477 nan 8.290 nan 0.000 0.547 221 L N -0.710 120.354 121.223 -0.265 0.000 2.083 221 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 221 L C 2.748 179.412 176.870 -0.342 0.000 1.083 221 L CA 0.835 55.419 54.840 -0.428 0.000 0.752 221 L CB -0.406 41.311 42.059 -0.569 0.000 0.899 221 L HN 0.229 nan 8.230 nan 0.000 0.433 222 F N -0.272 119.472 119.950 -0.342 0.000 2.113 222 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 222 F C 2.526 177.864 175.800 -0.770 0.000 1.103 222 F CA 1.070 58.794 58.000 -0.460 0.000 1.248 222 F CB -0.403 38.346 39.000 -0.418 0.000 0.999 222 F HN -0.022 nan 8.300 nan 0.000 0.475 223 V N -3.231 116.300 119.914 -0.637 0.000 2.490 223 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 223 V C 1.777 177.660 176.094 -0.352 0.000 1.061 223 V CA 2.134 64.004 62.300 -0.716 0.000 1.064 223 V CB -0.974 30.580 31.823 -0.448 0.000 0.670 223 V HN 0.209 nan 8.190 nan 0.000 0.461 224 S N -0.527 115.001 115.700 -0.288 0.000 2.496 224 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 224 S C 0.708 175.174 174.600 -0.223 0.000 0.996 224 S CA 0.689 58.742 58.200 -0.246 0.000 0.927 224 S CB -0.362 62.609 63.200 -0.381 0.000 0.774 224 S HN 0.828 nan 8.310 nan 0.000 0.524 225 E N -0.726 119.349 120.200 -0.208 0.000 2.442 225 E HA -0.210 4.140 4.350 -0.000 0.000 0.256 225 E C 0.160 176.645 176.600 -0.192 0.000 1.095 225 E CA 0.697 57.029 56.400 -0.113 0.000 0.747 225 E CB -1.941 27.744 29.700 -0.025 0.000 1.310 225 E HN 0.541 nan 8.360 nan 0.000 0.396 226 A N -0.724 121.882 122.820 -0.357 0.000 2.564 226 A HA 0.614 4.934 4.320 -0.000 0.000 0.279 226 A C 1.932 179.299 177.584 -0.362 0.000 1.232 226 A CA 0.677 52.416 52.037 -0.498 0.000 0.950 226 A CB 0.389 18.641 19.000 -1.247 0.000 1.138 226 A HN 0.362 nan 8.150 nan 0.000 0.526 227 A N 0.246 122.940 122.820 -0.209 0.000 1.940 227 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 227 A C 2.312 179.832 177.584 -0.106 0.000 1.176 227 A CA 1.976 53.924 52.037 -0.148 0.000 0.631 227 A CB -0.603 18.445 19.000 0.080 0.000 0.814 227 A HN 1.150 nan 8.150 nan 0.000 0.446 228 A N -0.052 122.726 122.820 -0.071 0.000 2.014 228 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 228 A C 2.456 180.013 177.584 -0.045 0.000 1.163 228 A CA 1.995 54.007 52.037 -0.042 0.000 0.652 228 A CB -0.774 18.211 19.000 -0.025 0.000 0.808 228 A HN 0.970 nan 8.150 nan 0.000 0.449 229 S N -0.372 115.291 115.700 -0.062 0.000 2.406 229 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 229 S C 0.928 175.522 174.600 -0.011 0.000 1.020 229 S CA 0.846 59.038 58.200 -0.014 0.000 0.965 229 S CB -1.209 62.015 63.200 0.040 0.000 0.798 229 S HN 1.123 nan 8.310 nan 0.000 0.488 230 V N -0.621 119.251 119.914 -0.070 0.000 2.834 230 V HA 0.620 4.739 4.120 -0.000 0.000 0.313 230 V C -0.282 175.776 176.094 -0.061 0.000 1.060 230 V CA -1.018 61.237 62.300 -0.075 0.000 0.989 230 V CB 1.539 33.231 31.823 -0.218 0.000 1.041 230 V HN 0.185 nan 8.190 nan 0.000 0.459 231 E N 3.312 123.495 120.200 -0.029 0.000 2.089 231 E HA 0.269 4.619 4.350 -0.000 0.000 0.284 231 E C 0.650 177.235 176.600 -0.025 0.000 1.023 231 E CA -0.547 55.841 56.400 -0.019 0.000 0.819 231 E CB 1.477 31.174 29.700 -0.004 0.000 1.076 231 E HN 0.774 nan 8.360 nan 0.000 0.396 232 M N 2.981 122.564 119.600 -0.029 0.000 2.279 232 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 232 M C 0.976 177.270 176.300 -0.010 0.000 1.062 232 M CA 0.987 56.269 55.300 -0.029 0.000 1.099 232 M CB -0.630 31.964 32.600 -0.009 0.000 1.394 232 M HN 0.311 nan 8.290 nan 0.000 0.426 233 N N 0.352 119.054 118.700 0.002 0.000 2.309 233 N HA -0.025 4.715 4.740 -0.000 0.000 0.182 233 N C 1.775 177.280 175.510 -0.009 0.000 1.018 233 N CA 0.890 53.945 53.050 0.008 0.000 0.876 233 N CB -0.245 38.251 38.487 0.015 0.000 0.972 233 N HN 0.362 nan 8.380 nan 0.000 0.434 234 L N -0.321 120.895 121.223 -0.011 0.000 2.072 234 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 234 L C 2.013 178.867 176.870 -0.026 0.000 1.079 234 L CA 0.543 55.373 54.840 -0.018 0.000 0.752 234 L CB -0.244 41.815 42.059 -0.001 0.000 0.906 234 L HN -0.029 nan 8.230 nan 0.000 0.436 235 V N 0.041 119.954 119.914 -0.002 0.000 2.295 235 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 235 V C 2.326 178.349 176.094 -0.118 0.000 1.049 235 V CA 1.861 64.166 62.300 0.008 0.000 1.024 235 V CB -0.503 31.339 31.823 0.031 0.000 0.648 235 V HN 0.470 nan 8.190 nan 0.000 0.447 236 E N -0.223 119.891 120.200 -0.143 0.000 2.085 236 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 236 E C 2.463 178.831 176.600 -0.386 0.000 0.994 236 E CA 1.290 57.506 56.400 -0.306 0.000 0.801 236 E CB -0.199 29.454 29.700 -0.077 0.000 0.743 236 E HN 0.506 nan 8.360 nan 0.000 0.453 237 R N 0.247 120.658 120.500 -0.149 0.000 2.075 237 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 237 R C 2.459 178.674 176.300 -0.142 0.000 1.126 237 R CA 0.788 56.834 56.100 -0.089 0.000 0.963 237 R CB -0.290 29.980 30.300 -0.051 0.000 0.858 237 R HN 0.059 nan 8.270 nan 0.000 0.435 238 V N 0.453 120.267 119.914 -0.166 0.000 2.453 238 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 238 V C 2.036 177.991 176.094 -0.232 0.000 1.048 238 V CA 1.888 64.069 62.300 -0.199 0.000 1.049 238 V CB -0.049 31.665 31.823 -0.182 0.000 0.672 238 V HN 0.412 nan 8.190 nan 0.000 0.457 239 A N -1.200 121.468 122.820 -0.253 0.000 1.969 239 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 239 A C 1.857 179.318 177.584 -0.205 0.000 1.169 239 A CA 1.908 53.806 52.037 -0.231 0.000 0.635 239 A CB -0.863 17.990 19.000 -0.245 0.000 0.810 239 A HN 0.798 nan 8.150 nan 0.000 0.445 240 H N -1.786 117.180 119.070 -0.173 0.000 2.495 240 H HA 0.038 4.594 4.556 -0.000 0.000 0.287 240 H C 1.891 177.152 175.328 -0.112 0.000 1.033 240 H CA 0.792 56.722 56.048 -0.196 0.000 1.307 240 H CB 0.155 29.765 29.762 -0.254 0.000 1.401 240 H HN 0.421 nan 8.280 nan 0.000 0.555 241 L N 0.617 121.820 121.223 -0.033 0.000 2.071 241 L HA -0.007 4.333 4.340 -0.000 0.000 0.201 241 L C 1.897 178.742 176.870 -0.042 0.000 1.076 241 L CA 1.309 56.115 54.840 -0.057 0.000 0.755 241 L CB -0.403 41.560 42.059 -0.161 0.000 0.915 241 L HN 0.201 nan 8.230 nan 0.000 0.445 242 I N -0.210 120.257 120.570 -0.171 0.000 2.264 242 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 242 I C 2.435 178.548 176.117 -0.007 0.000 1.111 242 I CA 1.236 62.439 61.300 -0.162 0.000 1.382 242 I CB -1.163 36.531 38.000 -0.510 0.000 1.060 242 I HN 0.427 nan 8.210 nan 0.000 0.418 243 G N 0.331 109.165 108.800 0.056 0.000 2.418 243 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 243 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 243 G C 1.546 176.650 174.900 0.339 0.000 1.158 243 G CA 0.775 46.117 45.100 0.402 0.000 0.771 243 G HN 0.453 nan 8.290 nan 0.000 0.545 244 E N -0.637 119.707 120.200 0.240 0.000 2.038 244 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 244 E C 2.070 178.892 176.600 0.369 0.000 1.000 244 E CA 1.072 57.623 56.400 0.252 0.000 0.803 244 E CB -0.341 29.505 29.700 0.244 0.000 0.750 244 E HN 0.524 nan 8.360 nan 0.000 0.448 245 Y N 0.091 120.580 120.300 0.315 0.000 2.114 245 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 245 Y C 2.092 178.199 175.900 0.345 0.000 1.165 245 Y CA 2.230 60.552 58.100 0.369 0.000 1.148 245 Y CB -0.527 38.144 38.460 0.351 0.000 0.972 245 Y HN 0.193 nan 8.280 nan 0.000 0.504 246 F N 0.804 120.964 119.950 0.351 0.000 2.161 246 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 246 F C 2.370 178.227 175.800 0.095 0.000 1.089 246 F CA 2.105 60.259 58.000 0.257 0.000 1.282 246 F CB -0.342 38.930 39.000 0.453 0.000 1.010 246 F HN 0.185 nan 8.300 nan 0.000 0.485 247 Q N 0.074 119.994 119.800 0.199 0.000 2.187 247 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 247 Q C 2.028 178.033 176.000 0.009 0.000 0.957 247 Q CA 1.618 57.467 55.803 0.076 0.000 0.857 247 Q CB -0.473 28.349 28.738 0.141 0.000 0.929 247 Q HN 0.333 nan 8.270 nan 0.000 0.453 248 V N 0.774 120.680 119.914 -0.015 0.000 2.343 248 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 248 V C 2.246 178.152 176.094 -0.314 0.000 1.051 248 V CA 2.147 64.323 62.300 -0.207 0.000 1.036 248 V CB -0.595 30.940 31.823 -0.480 0.000 0.654 248 V HN 0.458 nan 8.190 nan 0.000 0.451 249 Q N -0.399 119.182 119.800 -0.365 0.000 2.045 249 Q HA -0.323 4.017 4.340 -0.000 0.000 0.206 249 Q C 2.135 177.932 176.000 -0.338 0.000 0.991 249 Q CA 2.296 57.859 55.803 -0.399 0.000 0.851 249 Q CB -0.343 28.153 28.738 -0.403 0.000 0.911 249 Q HN 0.675 nan 8.270 nan 0.000 0.418 250 D N 0.057 120.252 120.400 -0.342 0.000 2.182 250 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 250 D C 1.145 177.375 176.300 -0.117 0.000 0.986 250 D CA 1.210 55.058 54.000 -0.254 0.000 0.847 250 D CB 0.052 40.707 40.800 -0.243 0.000 0.942 250 D HN 0.179 nan 8.370 nan 0.000 0.467 251 D N -0.945 119.415 120.400 -0.068 0.000 2.123 251 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 251 D C 2.227 178.531 176.300 0.008 0.000 0.976 251 D CA 0.559 54.575 54.000 0.027 0.000 0.831 251 D CB -0.178 40.705 40.800 0.138 0.000 0.974 251 D HN 0.153 nan 8.370 nan 0.000 0.469 252 V N 0.666 120.541 119.914 -0.065 0.000 2.453 252 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 252 V C 2.440 178.547 176.094 0.022 0.000 1.048 252 V CA 1.108 63.403 62.300 -0.008 0.000 1.049 252 V CB -0.409 31.247 31.823 -0.279 0.000 0.672 252 V HN 0.131 nan 8.190 nan 0.000 0.457 253 M N 0.108 119.657 119.600 -0.084 0.000 2.202 253 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 253 M C 2.130 178.405 176.300 -0.042 0.000 1.063 253 M CA 1.953 57.212 55.300 -0.067 0.000 1.097 253 M CB -0.535 31.991 32.600 -0.123 0.000 1.382 253 M HN 0.419 nan 8.290 nan 0.000 0.413 254 D N -0.499 119.876 120.400 -0.043 0.000 2.123 254 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 254 D C 2.038 178.293 176.300 -0.074 0.000 0.992 254 D CA 1.424 55.402 54.000 -0.036 0.000 0.833 254 D CB 0.044 40.842 40.800 -0.004 0.000 0.954 254 D HN 0.456 nan 8.370 nan 0.000 0.455 255 C N -1.059 118.158 119.300 -0.137 0.000 2.564 255 C HA 0.092 4.552 4.460 -0.000 0.000 0.281 255 C C 2.384 177.094 174.990 -0.467 0.000 1.314 255 C CA 0.096 58.888 59.018 -0.376 0.000 1.706 255 C CB -1.353 26.005 27.740 -0.636 0.000 2.109 255 C HN 0.303 nan 8.230 nan 0.000 0.502 256 F N 0.419 120.368 119.950 -0.001 0.000 2.721 256 F HA 0.251 4.778 4.527 -0.000 0.000 0.301 256 F C 0.985 176.766 175.800 -0.031 0.000 1.096 256 F CA 0.114 58.107 58.000 -0.012 0.000 1.308 256 F CB -0.126 38.859 39.000 -0.025 0.000 1.086 256 F HN -0.026 nan 8.300 nan 0.000 0.587 257 T N 3.050 117.654 114.554 0.082 0.000 2.767 257 T HA 0.296 4.646 4.350 -0.000 0.000 0.288 257 T C -2.459 172.246 174.700 0.009 0.000 0.963 257 T CA -1.561 60.558 62.100 0.032 0.000 1.019 257 T CB 1.212 70.075 68.868 -0.007 0.000 0.923 257 T HN -0.278 nan 8.240 nan 0.000 0.468 258 P HA 0.156 nan 4.420 nan 0.000 0.268 258 P C -1.935 175.361 177.300 -0.007 0.000 1.204 258 P CA -1.323 61.778 63.100 0.002 0.000 0.768 258 P CB 0.248 31.952 31.700 0.007 0.000 0.842 259 P HA -0.229 nan 4.420 nan 0.000 0.216 259 P C 1.073 178.368 177.300 -0.009 0.000 1.153 259 P CA 1.595 64.688 63.100 -0.011 0.000 0.858 259 P CB -0.007 31.686 31.700 -0.012 0.000 0.789 260 E N -0.509 119.687 120.200 -0.007 0.000 2.085 260 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 260 E C 2.127 178.724 176.600 -0.005 0.000 0.994 260 E CA 1.396 57.792 56.400 -0.005 0.000 0.801 260 E CB -0.823 28.875 29.700 -0.003 0.000 0.743 260 E HN 0.294 nan 8.360 nan 0.000 0.453 261 Q N 0.616 120.412 119.800 -0.007 0.000 2.049 261 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 261 Q C 2.030 178.019 176.000 -0.019 0.000 0.971 261 Q CA 1.209 57.005 55.803 -0.011 0.000 0.833 261 Q CB -0.344 28.388 28.738 -0.011 0.000 0.896 261 Q HN 0.386 nan 8.270 nan 0.000 0.434 262 L N -1.157 120.053 121.223 -0.022 0.000 2.093 262 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 262 L C 1.282 178.137 176.870 -0.026 0.000 1.085 262 L CA 1.530 56.351 54.840 -0.032 0.000 0.755 262 L CB -0.447 41.593 42.059 -0.031 0.000 0.904 262 L HN 0.694 nan 8.230 nan 0.000 0.435 263 G N 0.034 108.826 108.800 -0.014 0.000 2.176 263 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 263 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 263 G C 0.240 175.143 174.900 0.004 0.000 0.979 263 G CA 0.297 45.395 45.100 -0.004 0.000 0.641 263 G HN 0.397 nan 8.290 nan 0.000 0.530 264 K N -0.131 120.268 120.400 -0.002 0.000 2.371 264 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 264 K C -0.496 176.105 176.600 0.001 0.000 0.934 264 K CA -0.935 55.356 56.287 0.007 0.000 0.798 264 K CB 3.149 35.653 32.500 0.007 0.000 1.204 264 K HN 0.021 nan 8.250 nan 0.000 0.427 265 V N 2.071 121.989 119.914 0.006 0.000 2.432 265 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 265 V C 0.825 176.919 176.094 -0.000 0.000 1.043 265 V CA -0.673 61.625 62.300 -0.002 0.000 0.925 265 V CB 1.131 32.952 31.823 -0.003 0.000 0.985 265 V HN 0.939 nan 8.190 nan 0.000 0.466 266 G N 2.707 111.499 108.800 -0.014 0.000 2.562 266 G HA2 0.300 4.260 3.960 -0.000 0.000 0.233 266 G HA3 0.300 4.260 3.960 -0.000 0.000 0.233 266 G C 0.743 175.637 174.900 -0.009 0.000 1.266 266 G CA 0.756 45.846 45.100 -0.016 0.000 0.852 266 G HN 0.947 nan 8.290 nan 0.000 0.581 267 T N -1.377 113.178 114.554 0.000 0.000 3.207 267 T HA 0.049 4.399 4.350 -0.000 0.000 0.277 267 T C 1.215 175.913 174.700 -0.004 0.000 0.865 267 T CA 0.863 62.964 62.100 0.001 0.000 0.857 267 T CB 0.005 68.887 68.868 0.023 0.000 1.240 267 T HN 0.300 nan 8.240 nan 0.000 0.618 268 D N 1.961 122.374 120.400 0.021 0.000 2.087 268 D HA -0.029 4.611 4.640 -0.000 0.000 0.192 268 D C 1.888 178.172 176.300 -0.026 0.000 0.993 268 D CA 1.533 55.565 54.000 0.054 0.000 0.828 268 D CB -0.285 40.591 40.800 0.126 0.000 0.968 268 D HN 0.450 nan 8.370 nan 0.000 0.448 269 I N 1.004 121.541 120.570 -0.056 0.000 2.163 269 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 269 I C 2.095 177.948 176.117 -0.440 0.000 1.085 269 I CA 1.374 62.503 61.300 -0.286 0.000 1.347 269 I CB -0.464 37.473 38.000 -0.105 0.000 1.044 269 I HN -0.064 nan 8.210 nan 0.000 0.408 270 E N 0.276 120.342 120.200 -0.223 0.000 2.268 270 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 270 E C 1.229 177.737 176.600 -0.153 0.000 0.995 270 E CA 1.056 57.351 56.400 -0.175 0.000 0.836 270 E CB -0.162 29.479 29.700 -0.098 0.000 0.763 270 E HN 0.460 nan 8.360 nan 0.000 0.491 271 D N -0.908 119.410 120.400 -0.135 0.000 2.369 271 D HA 0.242 4.882 4.640 -0.000 0.000 0.211 271 D C 0.168 176.437 176.300 -0.053 0.000 1.077 271 D CA 0.652 54.614 54.000 -0.064 0.000 0.842 271 D CB 0.515 41.311 40.800 -0.006 0.000 0.947 271 D HN 0.080 nan 8.370 nan 0.000 0.509 272 A N 0.837 123.534 122.820 -0.205 0.000 2.822 272 A HA -0.231 4.089 4.320 -0.000 0.000 0.287 272 A C 0.361 178.155 177.584 0.352 0.000 1.479 272 A CA 0.563 52.541 52.037 -0.098 0.000 0.779 272 A CB -1.717 17.333 19.000 0.083 0.000 1.022 272 A HN 0.024 nan 8.150 nan 0.000 0.532 273 K N -0.604 119.956 120.400 0.266 0.000 2.355 273 K HA 0.191 4.511 4.320 -0.000 0.000 0.270 273 K C 0.713 177.533 176.600 0.367 0.000 1.003 273 K CA 0.116 56.575 56.287 0.288 0.000 0.957 273 K CB 0.750 33.366 32.500 0.194 0.000 0.939 273 K HN 0.820 nan 8.250 nan 0.000 0.482 274 C N 4.115 123.465 119.300 0.083 0.000 3.183 274 C HA 0.082 4.542 4.460 -0.000 0.000 0.545 274 C C 0.983 175.990 174.990 0.028 0.000 1.044 274 C CA -0.353 58.449 59.018 -0.361 0.000 1.117 274 C CB -2.421 25.006 27.740 -0.522 0.000 1.393 274 C HN 0.656 nan 8.230 nan 0.000 0.611 275 S N 2.378 118.167 115.700 0.148 0.000 2.652 275 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 275 S C 0.644 175.186 174.600 -0.096 0.000 1.243 275 S CA -0.566 57.754 58.200 0.200 0.000 0.999 275 S CB 0.435 63.772 63.200 0.229 0.000 0.973 275 S HN 0.873 nan 8.310 nan 0.000 0.544 276 W N 2.017 123.054 121.300 -0.438 0.000 2.350 276 W HA -0.089 4.571 4.660 -0.000 0.000 0.289 276 W C 1.542 177.813 176.519 -0.415 0.000 1.215 276 W CA 1.337 58.220 57.345 -0.770 0.000 1.236 276 W CB -0.428 28.701 29.460 -0.551 0.000 1.130 276 W HN 0.710 nan 8.180 nan 0.000 0.541 277 L N 0.096 121.214 121.223 -0.175 0.000 2.005 277 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 277 L C 2.799 179.385 176.870 -0.474 0.000 1.072 277 L CA 1.415 55.985 54.840 -0.450 0.000 0.744 277 L CB -1.535 40.187 42.059 -0.561 0.000 0.895 277 L HN 0.038 nan 8.230 nan 0.000 0.433 278 A N -0.205 122.534 122.820 -0.135 0.000 1.892 278 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 278 A C 2.340 179.899 177.584 -0.042 0.000 1.188 278 A CA 2.165 54.255 52.037 0.088 0.000 0.631 278 A CB -0.965 18.286 19.000 0.419 0.000 0.822 278 A HN 0.205 nan 8.150 nan 0.000 0.447 279 V N -0.467 119.349 119.914 -0.165 0.000 2.307 279 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 279 V C 2.756 178.618 176.094 -0.386 0.000 1.045 279 V CA 2.452 64.614 62.300 -0.229 0.000 1.024 279 V CB -1.213 30.389 31.823 -0.369 0.000 0.651 279 V HN 0.624 nan 8.190 nan 0.000 0.449 280 T N 0.187 114.336 114.554 -0.675 0.000 2.746 280 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 280 T C 1.654 176.106 174.700 -0.414 0.000 1.039 280 T CA 1.942 63.609 62.100 -0.722 0.000 1.142 280 T CB -0.404 67.662 68.868 -1.338 0.000 0.866 280 T HN 0.467 nan 8.240 nan 0.000 0.444 281 F N 1.982 121.657 119.950 -0.458 0.000 2.046 281 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 281 F C 1.909 177.502 175.800 -0.346 0.000 1.123 281 F CA 1.293 59.106 58.000 -0.312 0.000 1.199 281 F CB -0.575 38.315 39.000 -0.183 0.000 0.972 281 F HN 0.016 nan 8.300 nan 0.000 0.474 282 L N 0.209 121.203 121.223 -0.382 0.000 2.261 282 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 282 L C 2.616 179.270 176.870 -0.361 0.000 1.114 282 L CA 1.107 55.673 54.840 -0.456 0.000 0.777 282 L CB -1.395 40.468 42.059 -0.327 0.000 0.910 282 L HN 0.419 nan 8.230 nan 0.000 0.440 283 G N 0.303 108.914 108.800 -0.314 0.000 2.598 283 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 283 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 283 G C 1.485 176.239 174.900 -0.243 0.000 1.131 283 G CA 0.878 45.831 45.100 -0.246 0.000 0.785 283 G HN 0.580 nan 8.290 nan 0.000 0.539 284 K N -1.547 118.659 120.400 -0.323 0.000 2.567 284 K HA 0.567 4.887 4.320 -0.000 0.000 0.218 284 K C 0.931 177.324 176.600 -0.345 0.000 1.440 284 K CA 0.163 56.285 56.287 -0.275 0.000 0.995 284 K CB 0.339 32.711 32.500 -0.213 0.000 1.186 284 K HN 0.095 nan 8.250 nan 0.000 0.593 285 A N 2.431 124.905 122.820 -0.576 0.000 2.466 285 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 285 A C -0.146 177.220 177.584 -0.362 0.000 1.074 285 A CA -0.114 51.537 52.037 -0.644 0.000 0.774 285 A CB -0.135 18.089 19.000 -1.293 0.000 1.015 285 A HN 0.641 nan 8.150 nan 0.000 0.498 286 N N 0.362 118.915 118.700 -0.245 0.000 2.476 286 N HA 0.519 5.259 4.740 -0.000 0.000 0.287 286 N C 0.934 176.375 175.510 -0.115 0.000 1.262 286 N CA 0.043 53.005 53.050 -0.146 0.000 0.980 286 N CB 0.396 38.828 38.487 -0.093 0.000 1.163 286 N HN 0.542 nan 8.380 nan 0.000 0.592 287 A N -0.541 122.236 122.820 -0.071 0.000 1.877 287 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 287 A C 2.172 179.744 177.584 -0.020 0.000 1.186 287 A CA 2.203 54.213 52.037 -0.044 0.000 0.620 287 A CB -1.693 17.288 19.000 -0.030 0.000 0.822 287 A HN 0.829 nan 8.150 nan 0.000 0.443 288 A N -0.887 121.925 122.820 -0.012 0.000 1.898 288 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 288 A C 2.129 179.736 177.584 0.038 0.000 1.181 288 A CA 1.595 53.638 52.037 0.011 0.000 0.620 288 A CB -0.565 18.441 19.000 0.009 0.000 0.819 288 A HN 0.648 nan 8.150 nan 0.000 0.442 289 Q N -0.455 119.366 119.800 0.035 0.000 2.050 289 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 289 Q C 2.174 178.296 176.000 0.202 0.000 0.980 289 Q CA 1.772 57.649 55.803 0.123 0.000 0.840 289 Q CB -0.407 28.352 28.738 0.035 0.000 0.898 289 Q HN 0.484 nan 8.270 nan 0.000 0.424 290 V N 1.011 120.953 119.914 0.047 0.000 2.287 290 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 290 V C 2.292 178.457 176.094 0.118 0.000 1.053 290 V CA 1.918 64.248 62.300 0.050 0.000 1.027 290 V CB -1.062 30.714 31.823 -0.078 0.000 0.646 290 V HN 0.432 nan 8.190 nan 0.000 0.447 291 A N -0.703 122.160 122.820 0.072 0.000 1.908 291 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 291 A C 2.292 179.917 177.584 0.069 0.000 1.181 291 A CA 2.119 54.194 52.037 0.064 0.000 0.627 291 A CB -0.528 18.495 19.000 0.039 0.000 0.818 291 A HN 0.633 nan 8.150 nan 0.000 0.445 292 E N -1.520 118.728 120.200 0.080 0.000 2.150 292 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 292 E C 1.718 178.337 176.600 0.031 0.000 0.985 292 E CA 0.999 57.429 56.400 0.050 0.000 0.814 292 E CB -0.201 29.532 29.700 0.054 0.000 0.752 292 E HN 0.663 nan 8.360 nan 0.000 0.466 293 F N 1.693 121.593 119.950 -0.082 0.000 2.102 293 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 293 F C 2.001 177.666 175.800 -0.226 0.000 1.105 293 F CA 1.465 59.334 58.000 -0.218 0.000 1.239 293 F CB 0.059 38.937 39.000 -0.204 0.000 0.991 293 F HN -0.158 nan 8.300 nan 0.000 0.474 294 K N 0.175 120.581 120.400 0.011 0.000 2.103 294 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 294 K C 1.996 178.597 176.600 0.001 0.000 1.048 294 K CA 1.216 57.498 56.287 -0.009 0.000 0.930 294 K CB -0.466 32.106 32.500 0.119 0.000 0.716 294 K HN 0.366 nan 8.250 nan 0.000 0.444 295 A N 0.774 123.580 122.820 -0.023 0.000 2.238 295 A HA 0.015 4.335 4.320 -0.000 0.000 0.208 295 A C 1.286 178.833 177.584 -0.062 0.000 1.177 295 A CA 0.624 52.649 52.037 -0.020 0.000 0.804 295 A CB 0.016 19.012 19.000 -0.008 0.000 0.823 295 A HN 0.229 nan 8.150 nan 0.000 0.482 296 N N -2.323 116.297 118.700 -0.134 0.000 2.325 296 N HA 0.078 4.818 4.740 -0.000 0.000 0.220 296 N C -0.607 174.790 175.510 -0.188 0.000 1.176 296 N CA -0.055 52.898 53.050 -0.161 0.000 0.861 296 N CB 0.288 38.665 38.487 -0.184 0.000 1.230 296 N HN 0.420 nan 8.380 nan 0.000 0.479 297 Y N 1.620 121.630 120.300 -0.483 0.000 2.411 297 Y HA 0.330 4.880 4.550 -0.000 0.000 0.333 297 Y C 1.484 177.288 175.900 -0.160 0.000 1.186 297 Y CA 1.328 59.142 58.100 -0.477 0.000 1.381 297 Y CB 0.516 38.426 38.460 -0.916 0.000 1.273 297 Y HN 0.397 nan 8.280 nan 0.000 0.546 298 G N 3.088 111.611 108.800 -0.461 0.000 2.141 298 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.231 298 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.231 298 G C -0.384 174.417 174.900 -0.165 0.000 0.984 298 G CA 0.021 44.956 45.100 -0.274 0.000 0.660 298 G HN 0.659 nan 8.290 nan 0.000 0.525 299 D N -0.121 120.178 120.400 -0.168 0.000 2.248 299 D HA 0.431 5.071 4.640 -0.000 0.000 0.246 299 D C 1.236 177.470 176.300 -0.109 0.000 1.027 299 D CA -0.682 53.252 54.000 -0.111 0.000 0.853 299 D CB 0.920 41.666 40.800 -0.090 0.000 1.243 299 D HN 0.166 nan 8.370 nan 0.000 0.462 300 K N 1.011 121.364 120.400 -0.078 0.000 2.487 300 K HA -0.000 4.320 4.320 -0.000 0.000 0.192 300 K C 0.378 176.942 176.600 -0.061 0.000 1.027 300 K CA -0.098 56.150 56.287 -0.066 0.000 1.054 300 K CB 0.405 32.878 32.500 -0.045 0.000 0.824 300 K HN 0.293 nan 8.250 nan 0.000 0.510 301 D N 2.326 122.688 120.400 -0.064 0.000 2.346 301 D HA 0.031 4.671 4.640 -0.000 0.000 0.260 301 D C -1.823 174.439 176.300 -0.063 0.000 1.252 301 D CA -1.973 51.993 54.000 -0.057 0.000 0.895 301 D CB 1.408 42.175 40.800 -0.054 0.000 1.097 301 D HN -0.116 nan 8.370 nan 0.000 0.489 302 P HA -0.189 nan 4.420 nan 0.000 0.217 302 P C 0.904 178.170 177.300 -0.057 0.000 1.148 302 P CA 1.417 64.485 63.100 -0.053 0.000 0.834 302 P CB 0.257 31.932 31.700 -0.042 0.000 0.783 303 A N -0.438 122.350 122.820 -0.053 0.000 1.872 303 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 303 A C 2.122 179.664 177.584 -0.070 0.000 1.187 303 A CA 1.672 53.677 52.037 -0.053 0.000 0.614 303 A CB -0.939 18.035 19.000 -0.043 0.000 0.826 303 A HN 0.117 nan 8.150 nan 0.000 0.442 304 K N -0.318 120.035 120.400 -0.078 0.000 2.097 304 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 304 K C 1.802 178.324 176.600 -0.131 0.000 1.050 304 K CA 1.295 57.521 56.287 -0.101 0.000 0.938 304 K CB -0.292 32.149 32.500 -0.099 0.000 0.718 304 K HN 0.301 nan 8.250 nan 0.000 0.442 305 V N 1.290 121.131 119.914 -0.122 0.000 2.343 305 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 305 V C 2.323 178.335 176.094 -0.137 0.000 1.051 305 V CA 2.101 64.320 62.300 -0.135 0.000 1.036 305 V CB -0.762 30.995 31.823 -0.110 0.000 0.654 305 V HN 0.361 nan 8.190 nan 0.000 0.451 306 A N -0.182 122.576 122.820 -0.105 0.000 1.930 306 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 306 A C 2.383 179.907 177.584 -0.100 0.000 1.175 306 A CA 1.901 53.886 52.037 -0.088 0.000 0.627 306 A CB -0.656 18.308 19.000 -0.059 0.000 0.815 306 A HN 0.343 nan 8.150 nan 0.000 0.443 307 V N -0.357 119.491 119.914 -0.110 0.000 2.407 307 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 307 V C 2.535 178.517 176.094 -0.188 0.000 1.055 307 V CA 1.982 64.212 62.300 -0.116 0.000 1.049 307 V CB -0.678 31.083 31.823 -0.104 0.000 0.662 307 V HN 0.384 nan 8.190 nan 0.000 0.455 308 V N -0.435 119.319 119.914 -0.268 0.000 2.323 308 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 308 V C 2.415 178.159 176.094 -0.584 0.000 1.041 308 V CA 1.751 63.761 62.300 -0.483 0.000 1.025 308 V CB -0.638 30.909 31.823 -0.459 0.000 0.656 308 V HN 0.506 nan 8.190 nan 0.000 0.451 309 K N -0.118 120.085 120.400 -0.328 0.000 2.147 309 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 309 K C 2.371 178.975 176.600 0.007 0.000 1.049 309 K CA 1.255 57.446 56.287 -0.160 0.000 0.936 309 K CB -0.222 32.204 32.500 -0.123 0.000 0.722 309 K HN 0.298 nan 8.250 nan 0.000 0.446 310 R N 1.233 121.710 120.500 -0.038 0.000 2.090 310 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 310 R C 2.249 178.573 176.300 0.039 0.000 1.110 310 R CA 0.765 56.881 56.100 0.026 0.000 0.973 310 R CB -0.140 30.160 30.300 -0.000 0.000 0.869 310 R HN 0.157 nan 8.270 nan 0.000 0.440 311 L N 0.088 121.267 121.223 -0.074 0.000 2.083 311 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 311 L C 2.183 179.122 176.870 0.115 0.000 1.083 311 L CA 1.129 55.939 54.840 -0.050 0.000 0.752 311 L CB -0.415 41.462 42.059 -0.305 0.000 0.899 311 L HN 0.228 nan 8.230 nan 0.000 0.433 312 Y N -0.401 119.912 120.300 0.021 0.000 2.163 312 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 312 Y C 2.947 178.990 175.900 0.239 0.000 1.136 312 Y CA 0.914 59.120 58.100 0.178 0.000 1.147 312 Y CB -1.026 37.615 38.460 0.302 0.000 0.987 312 Y HN 0.131 nan 8.280 nan 0.000 0.509 313 S N -0.210 115.730 115.700 0.399 0.000 2.368 313 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 313 S C 1.869 176.560 174.600 0.152 0.000 1.030 313 S CA 1.391 59.729 58.200 0.230 0.000 0.999 313 S CB -0.252 63.079 63.200 0.217 0.000 0.844 313 S HN 0.515 nan 8.310 nan 0.000 0.459 314 E N 1.289 121.587 120.200 0.164 0.000 2.106 314 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 314 E C 1.968 178.648 176.600 0.133 0.000 0.984 314 E CA 0.867 57.343 56.400 0.127 0.000 0.806 314 E CB -0.186 29.585 29.700 0.120 0.000 0.750 314 E HN 0.489 nan 8.360 nan 0.000 0.458 315 A N 1.295 124.239 122.820 0.208 0.000 2.255 315 A HA -0.125 4.195 4.320 -0.000 0.000 0.206 315 A C 0.552 178.198 177.584 0.104 0.000 1.193 315 A CA 0.333 52.474 52.037 0.173 0.000 0.794 315 A CB -0.815 18.380 19.000 0.324 0.000 0.794 315 A HN 0.470 nan 8.150 nan 0.000 0.481 316 N N -0.756 118.000 118.700 0.094 0.000 2.671 316 N HA -0.154 4.586 4.740 -0.000 0.000 0.261 316 N C 0.456 176.000 175.510 0.056 0.000 1.053 316 N CA 0.273 53.356 53.050 0.054 0.000 0.732 316 N CB -0.820 37.690 38.487 0.039 0.000 0.887 316 N HN 0.541 nan 8.380 nan 0.000 0.546 317 L N 0.256 121.514 121.223 0.058 0.000 2.179 317 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 317 L C 2.322 179.278 176.870 0.143 0.000 1.096 317 L CA 0.974 55.860 54.840 0.076 0.000 0.779 317 L CB -0.245 41.850 42.059 0.060 0.000 0.922 317 L HN 0.389 nan 8.230 nan 0.000 0.443 318 Q N 0.253 120.080 119.800 0.045 0.000 2.515 318 Q HA -0.049 4.291 4.340 -0.000 0.000 0.212 318 Q C 1.811 177.912 176.000 0.168 0.000 0.970 318 Q CA 1.077 56.938 55.803 0.097 0.000 0.941 318 Q CB 0.064 28.770 28.738 -0.054 0.000 0.998 318 Q HN 0.427 nan 8.270 nan 0.000 0.518 319 A N -0.447 122.454 122.820 0.134 0.000 1.903 319 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 319 A C 1.530 179.217 177.584 0.172 0.000 1.185 319 A CA 1.240 53.352 52.037 0.124 0.000 0.628 319 A CB -0.178 18.867 19.000 0.075 0.000 0.830 319 A HN 0.397 nan 8.150 nan 0.000 0.446 320 D N -1.102 119.425 120.400 0.212 0.000 2.178 320 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 320 D C 1.476 178.065 176.300 0.482 0.000 0.974 320 D CA 1.089 55.250 54.000 0.269 0.000 0.841 320 D CB -0.219 40.682 40.800 0.169 0.000 0.953 320 D HN 0.453 nan 8.370 nan 0.000 0.478 321 F N 1.374 121.572 119.950 0.412 0.000 2.146 321 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 321 F C 2.136 178.076 175.800 0.233 0.000 1.096 321 F CA 1.186 59.368 58.000 0.303 0.000 1.275 321 F CB -0.270 38.794 39.000 0.107 0.000 1.008 321 F HN -0.052 nan 8.300 nan 0.000 0.480 322 A N 0.146 123.042 122.820 0.128 0.000 2.015 322 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 322 A C 2.311 179.896 177.584 0.003 0.000 1.163 322 A CA 1.447 53.490 52.037 0.010 0.000 0.646 322 A CB -1.360 17.696 19.000 0.094 0.000 0.806 322 A HN 0.473 nan 8.150 nan 0.000 0.448 323 A N -1.728 121.139 122.820 0.079 0.000 2.016 323 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 323 A C 2.032 179.673 177.584 0.095 0.000 1.162 323 A CA 1.317 53.401 52.037 0.078 0.000 0.662 323 A CB -0.595 18.468 19.000 0.105 0.000 0.812 323 A HN 0.706 nan 8.150 nan 0.000 0.450 324 Y N 0.588 120.895 120.300 0.010 0.000 2.220 324 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 324 Y C 2.188 178.051 175.900 -0.062 0.000 1.129 324 Y CA 1.922 60.030 58.100 0.014 0.000 1.161 324 Y CB -0.327 38.188 38.460 0.092 0.000 0.997 324 Y HN 0.453 nan 8.280 nan 0.000 0.522 325 E N 0.249 120.261 120.200 -0.313 0.000 2.077 325 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 325 E C 2.266 178.725 176.600 -0.235 0.000 0.989 325 E CA 1.183 57.406 56.400 -0.295 0.000 0.800 325 E CB -0.317 29.221 29.700 -0.270 0.000 0.746 325 E HN 0.573 nan 8.360 nan 0.000 0.452 326 A N 0.959 123.685 122.820 -0.156 0.000 1.902 326 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 326 A C 2.043 179.528 177.584 -0.164 0.000 1.181 326 A CA 1.848 53.811 52.037 -0.123 0.000 0.623 326 A CB -0.526 18.435 19.000 -0.065 0.000 0.818 326 A HN 0.293 nan 8.150 nan 0.000 0.443 327 E N -0.225 119.872 120.200 -0.172 0.000 2.152 327 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 327 E C 1.749 178.184 176.600 -0.274 0.000 0.983 327 E CA 1.250 57.547 56.400 -0.172 0.000 0.818 327 E CB -0.297 29.349 29.700 -0.090 0.000 0.758 327 E HN 0.256 nan 8.360 nan 0.000 0.467 328 V N -0.357 119.311 119.914 -0.410 0.000 2.379 328 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 328 V C 2.341 178.053 176.094 -0.636 0.000 1.044 328 V CA 1.295 63.274 62.300 -0.535 0.000 1.036 328 V CB -0.276 31.153 31.823 -0.657 0.000 0.664 328 V HN 0.154 nan 8.190 nan 0.000 0.453 329 V N 0.220 119.828 119.914 -0.510 0.000 2.332 329 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 329 V C 2.612 178.456 176.094 -0.417 0.000 1.055 329 V CA 2.221 64.236 62.300 -0.476 0.000 1.038 329 V CB -0.813 30.864 31.823 -0.242 0.000 0.651 329 V HN 0.503 nan 8.190 nan 0.000 0.450 330 R N 0.050 120.367 120.500 -0.306 0.000 2.097 330 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 330 R C 2.274 178.409 176.300 -0.276 0.000 1.135 330 R CA 2.074 58.030 56.100 -0.241 0.000 0.934 330 R CB -0.409 29.783 30.300 -0.179 0.000 0.846 330 R HN 0.611 nan 8.270 nan 0.000 0.431 331 E N 0.069 120.083 120.200 -0.310 0.000 2.274 331 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 331 E C 1.961 178.339 176.600 -0.370 0.000 0.996 331 E CA 0.786 57.013 56.400 -0.289 0.000 0.840 331 E CB 0.190 29.741 29.700 -0.248 0.000 0.772 331 E HN 0.126 nan 8.360 nan 0.000 0.491 332 V N 1.295 120.876 119.914 -0.556 0.000 2.346 332 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 332 V C 1.992 177.785 176.094 -0.502 0.000 1.037 332 V CA 1.545 63.437 62.300 -0.680 0.000 1.029 332 V CB -0.331 30.711 31.823 -1.302 0.000 0.663 332 V HN 0.186 nan 8.190 nan 0.000 0.454 333 E N 0.155 120.088 120.200 -0.446 0.000 2.033 333 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 333 E C 2.436 178.903 176.600 -0.222 0.000 1.011 333 E CA 1.835 58.064 56.400 -0.286 0.000 0.815 333 E CB -0.356 29.208 29.700 -0.228 0.000 0.755 333 E HN 0.427 nan 8.360 nan 0.000 0.451 334 S N 0.486 116.060 115.700 -0.210 0.000 2.393 334 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 334 S C 1.944 176.453 174.600 -0.153 0.000 1.061 334 S CA 1.436 59.538 58.200 -0.163 0.000 1.129 334 S CB -0.347 62.759 63.200 -0.157 0.000 1.011 334 S HN 0.184 nan 8.310 nan 0.000 0.436 335 L N 0.427 121.539 121.223 -0.185 0.000 2.093 335 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 335 L C 2.210 178.992 176.870 -0.146 0.000 1.085 335 L CA 0.905 55.650 54.840 -0.158 0.000 0.755 335 L CB -0.489 41.462 42.059 -0.181 0.000 0.904 335 L HN 0.335 nan 8.230 nan 0.000 0.435 336 I N -0.542 119.918 120.570 -0.184 0.000 2.226 336 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 336 I C 2.605 178.653 176.117 -0.115 0.000 1.100 336 I CA 0.962 62.166 61.300 -0.160 0.000 1.374 336 I CB -0.265 37.623 38.000 -0.187 0.000 1.057 336 I HN 0.242 nan 8.210 nan 0.000 0.413 337 E N 0.633 120.764 120.200 -0.114 0.000 2.085 337 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 337 E C 2.214 178.774 176.600 -0.066 0.000 0.994 337 E CA 1.144 57.492 56.400 -0.086 0.000 0.801 337 E CB -0.290 29.357 29.700 -0.088 0.000 0.743 337 E HN 0.512 nan 8.360 nan 0.000 0.453 338 Q N 0.073 119.833 119.800 -0.068 0.000 2.124 338 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 338 Q C 2.472 178.456 176.000 -0.027 0.000 0.977 338 Q CA 0.715 56.490 55.803 -0.047 0.000 0.850 338 Q CB -0.251 28.457 28.738 -0.051 0.000 0.901 338 Q HN 0.336 nan 8.270 nan 0.000 0.429 339 L N 0.446 121.653 121.223 -0.026 0.000 2.376 339 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 339 L C 2.218 179.098 176.870 0.018 0.000 1.133 339 L CA 0.743 55.593 54.840 0.017 0.000 0.816 339 L CB -0.147 41.932 42.059 0.035 0.000 0.933 339 L HN 0.106 nan 8.230 nan 0.000 0.449 340 K N -0.460 119.931 120.400 -0.015 0.000 2.211 340 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 340 K C 2.055 178.651 176.600 -0.007 0.000 1.050 340 K CA 0.811 57.087 56.287 -0.018 0.000 0.945 340 K CB -0.087 32.392 32.500 -0.036 0.000 0.732 340 K HN 0.100 nan 8.250 nan 0.000 0.451 341 V N 1.716 121.626 119.914 -0.006 0.000 2.278 341 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 341 V C 1.902 178.000 176.094 0.007 0.000 1.062 341 V CA 1.970 64.268 62.300 -0.003 0.000 1.038 341 V CB -0.285 31.535 31.823 -0.006 0.000 0.646 341 V HN 0.319 nan 8.190 nan 0.000 0.447 342 K N -0.478 119.933 120.400 0.018 0.000 2.365 342 K HA 0.149 4.469 4.320 -0.000 0.000 0.195 342 K C 0.510 177.139 176.600 0.048 0.000 1.079 342 K CA 0.753 57.057 56.287 0.028 0.000 0.979 342 K CB 0.615 33.130 32.500 0.025 0.000 0.929 342 K HN 0.561 nan 8.250 nan 0.000 0.523 343 S N 0.256 115.993 115.700 0.061 0.000 2.383 343 S HA 0.300 4.770 4.470 -0.000 0.000 0.196 343 S C -2.695 171.929 174.600 0.040 0.000 1.364 343 S CA -1.182 57.070 58.200 0.086 0.000 1.212 343 S CB 1.427 64.733 63.200 0.177 0.000 1.171 343 S HN -0.184 nan 8.310 nan 0.000 0.456 344 P HA -0.015 nan 4.420 nan 0.000 0.220 344 P C 1.468 178.706 177.300 -0.104 0.000 1.148 344 P CA 0.954 64.024 63.100 -0.050 0.000 0.803 344 P CB 0.116 31.788 31.700 -0.048 0.000 0.782 345 T N -2.013 112.439 114.554 -0.171 0.000 2.942 345 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 345 T C 1.295 175.796 174.700 -0.331 0.000 1.062 345 T CA 0.610 62.526 62.100 -0.306 0.000 1.139 345 T CB -0.667 67.910 68.868 -0.486 0.000 0.883 345 T HN -0.010 nan 8.240 nan 0.000 0.468 346 F N 1.132 120.825 119.950 -0.428 0.000 2.335 346 F HA 0.247 4.774 4.527 -0.000 0.000 0.296 346 F C 2.247 177.962 175.800 -0.142 0.000 1.091 346 F CA 0.690 58.543 58.000 -0.245 0.000 1.399 346 F CB -0.137 38.841 39.000 -0.036 0.000 1.067 346 F HN 0.145 nan 8.300 nan 0.000 0.520 347 A N 0.068 122.820 122.820 -0.115 0.000 1.902 347 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 347 A C 1.989 179.445 177.584 -0.214 0.000 1.181 347 A CA 1.922 53.860 52.037 -0.165 0.000 0.623 347 A CB -0.811 18.141 19.000 -0.080 0.000 0.818 347 A HN 0.442 nan 8.150 nan 0.000 0.443 348 E N 0.333 120.421 120.200 -0.187 0.000 2.072 348 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 348 E C 2.179 178.655 176.600 -0.208 0.000 0.985 348 E CA 1.533 57.832 56.400 -0.169 0.000 0.801 348 E CB -0.390 29.227 29.700 -0.138 0.000 0.750 348 E HN 0.464 nan 8.360 nan 0.000 0.452 349 S N -0.560 114.978 115.700 -0.270 0.000 2.380 349 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 349 S C 1.963 176.367 174.600 -0.326 0.000 1.043 349 S CA 1.430 59.454 58.200 -0.293 0.000 1.038 349 S CB -0.398 62.604 63.200 -0.331 0.000 0.872 349 S HN 0.200 nan 8.310 nan 0.000 0.456 350 V N 1.626 121.277 119.914 -0.439 0.000 2.548 350 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 350 V C 2.553 178.540 176.094 -0.177 0.000 1.055 350 V CA 1.415 63.502 62.300 -0.355 0.000 1.065 350 V CB -1.196 30.366 31.823 -0.435 0.000 0.681 350 V HN 0.537 nan 8.190 nan 0.000 0.462 351 A N 0.010 122.736 122.820 -0.157 0.000 1.972 351 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 351 A C 2.352 179.918 177.584 -0.031 0.000 1.169 351 A CA 2.008 54.007 52.037 -0.062 0.000 0.635 351 A CB -0.504 18.448 19.000 -0.081 0.000 0.810 351 A HN 0.362 nan 8.150 nan 0.000 0.446 352 V N -0.692 119.167 119.914 -0.092 0.000 2.407 352 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 352 V C 2.532 178.559 176.094 -0.112 0.000 1.041 352 V CA 1.645 63.884 62.300 -0.102 0.000 1.040 352 V CB -0.668 31.080 31.823 -0.124 0.000 0.671 352 V HN 0.345 nan 8.190 nan 0.000 0.455 353 V N -0.127 119.720 119.914 -0.112 0.000 2.287 353 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 353 V C 2.152 178.240 176.094 -0.010 0.000 1.053 353 V CA 2.524 64.771 62.300 -0.088 0.000 1.027 353 V CB -0.768 31.016 31.823 -0.065 0.000 0.646 353 V HN 0.816 nan 8.190 nan 0.000 0.447 354 W N 1.055 122.251 121.300 -0.174 0.000 2.338 354 W HA -0.203 4.457 4.660 -0.000 0.000 0.304 354 W C 2.331 178.815 176.519 -0.059 0.000 1.212 354 W CA 2.070 59.316 57.345 -0.165 0.000 1.264 354 W CB -0.075 29.240 29.460 -0.241 0.000 1.142 354 W HN 0.370 nan 8.180 nan 0.000 0.512 355 E N 0.734 120.792 120.200 -0.237 0.000 2.058 355 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 355 E C 2.188 178.664 176.600 -0.207 0.000 0.997 355 E CA 1.544 57.785 56.400 -0.265 0.000 0.801 355 E CB -0.268 29.365 29.700 -0.112 0.000 0.746 355 E HN 0.267 nan 8.360 nan 0.000 0.450 356 K N -0.429 119.882 120.400 -0.148 0.000 2.097 356 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 356 K C 2.189 178.888 176.600 0.165 0.000 1.050 356 K CA 1.485 57.725 56.287 -0.079 0.000 0.938 356 K CB -0.054 32.240 32.500 -0.343 0.000 0.718 356 K HN 0.125 nan 8.250 nan 0.000 0.442 357 T N -0.271 114.382 114.554 0.164 0.000 2.732 357 T HA -0.157 4.193 4.350 -0.000 0.000 0.261 357 T C 1.650 176.408 174.700 0.098 0.000 1.040 357 T CA 1.453 63.766 62.100 0.355 0.000 1.145 357 T CB -0.399 68.711 68.868 0.404 0.000 0.866 357 T HN 0.379 nan 8.240 nan 0.000 0.427 358 H N 1.198 119.975 119.070 -0.488 0.000 2.541 358 H HA 0.086 4.642 4.556 -0.000 0.000 0.289 358 H C 1.794 177.002 175.328 -0.200 0.000 1.054 358 H CA 1.140 56.831 56.048 -0.594 0.000 1.250 358 H CB 0.040 28.924 29.762 -1.464 0.000 1.369 358 H HN 0.201 nan 8.280 nan 0.000 0.578 359 K N 0.172 120.442 120.400 -0.216 0.000 2.367 359 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 359 K C 0.438 177.007 176.600 -0.053 0.000 1.060 359 K CA -0.192 55.993 56.287 -0.169 0.000 1.022 359 K CB 0.620 33.064 32.500 -0.093 0.000 0.894 359 K HN 0.338 nan 8.250 nan 0.000 0.540 360 R N 1.129 121.644 120.500 0.024 0.000 2.734 360 R HA 0.061 4.401 4.340 -0.000 0.000 0.266 360 R C 0.322 176.595 176.300 -0.046 0.000 1.044 360 R CA 0.182 56.295 56.100 0.021 0.000 1.128 360 R CB 0.436 30.739 30.300 0.005 0.000 1.010 360 R HN -0.247 nan 8.270 nan 0.000 0.461 361 K N 0.921 121.288 120.400 -0.055 0.000 2.474 361 K HA 0.096 4.415 4.320 -0.000 0.000 0.202 361 K C 0.134 176.683 176.600 -0.085 0.000 1.248 361 K CA 0.733 56.981 56.287 -0.065 0.000 0.946 361 K CB 0.575 33.051 32.500 -0.040 0.000 1.102 361 K HN 0.748 nan 8.250 nan 0.000 0.541 362 K N 0.000 120.342 120.400 -0.097 0.000 2.780 362 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 362 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 362 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543