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 3f4n_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADLLLGVNID HIATLRNARG TIYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTIQTRMNL EMAVTDEMVD IACDIKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QVDKMTLAVG RLADVGILVS LFIDADFRQI DAAVAAGAPY DATA SEQUENCE IEIHTGAYAD ASTVLERQAE LMRIAKAATY AAGKGLKVNA GHGLTYHNVQ DATA SEQUENCE PIAALPEMHE LNIGHAIIGQ AVMTGLAAAV TDMKVLMREA RR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 3 D N 0.485 120.882 120.400 -0.005 0.000 2.256 3 D HA 0.461 5.101 4.640 0.000 0.000 0.250 3 D C -0.204 176.059 176.300 -0.062 0.000 1.093 3 D CA -0.177 53.807 54.000 -0.026 0.000 0.882 3 D CB 1.180 41.965 40.800 -0.025 0.000 1.185 3 D HN 0.429 nan 8.370 nan 0.000 0.437 4 L N 2.868 124.054 121.223 -0.063 0.000 2.360 4 L HA 0.262 4.602 4.340 0.000 0.000 0.276 4 L C -1.049 175.751 176.870 -0.118 0.000 1.121 4 L CA 0.035 54.820 54.840 -0.092 0.000 0.845 4 L CB 0.219 42.243 42.059 -0.059 0.000 1.143 4 L HN 0.361 nan 8.230 nan 0.000 0.452 5 L N 5.299 126.411 121.223 -0.185 0.000 2.357 5 L HA 0.400 4.740 4.340 0.000 0.000 0.273 5 L C -0.531 176.258 176.870 -0.135 0.000 1.080 5 L CA -0.746 53.989 54.840 -0.173 0.000 0.803 5 L CB 1.367 43.273 42.059 -0.255 0.000 1.174 5 L HN 0.500 nan 8.230 nan 0.000 0.443 6 L N 1.699 122.858 121.223 -0.108 0.000 2.305 6 L HA 0.627 4.968 4.340 0.000 0.000 0.284 6 L C 0.069 176.878 176.870 -0.102 0.000 1.013 6 L CA 0.096 54.877 54.840 -0.098 0.000 0.819 6 L CB 1.424 43.435 42.059 -0.080 0.000 1.227 6 L HN 0.522 nan 8.230 nan 0.000 0.417 7 G N 5.037 113.768 108.800 -0.115 0.000 2.329 7 G HA2 0.512 4.472 3.960 0.000 0.000 0.309 7 G HA3 0.512 4.472 3.960 0.000 0.000 0.309 7 G C -0.965 173.872 174.900 -0.106 0.000 1.110 7 G CA -0.402 44.627 45.100 -0.119 0.000 0.923 7 G HN 0.470 nan 8.290 nan 0.000 0.430 8 V N 4.229 124.089 119.914 -0.091 0.000 2.368 8 V HA 0.148 4.269 4.120 0.000 0.000 0.266 8 V C 0.245 176.281 176.094 -0.096 0.000 1.045 8 V CA -1.181 61.069 62.300 -0.084 0.000 0.899 8 V CB 0.973 32.760 31.823 -0.061 0.000 1.006 8 V HN 0.742 nan 8.190 nan 0.000 0.470 9 N N 5.403 124.035 118.700 -0.114 0.000 2.422 9 N HA 0.228 4.969 4.740 0.000 0.000 0.264 9 N C 0.435 175.857 175.510 -0.148 0.000 1.063 9 N CA -0.378 52.587 53.050 -0.142 0.000 0.959 9 N CB 1.348 39.730 38.487 -0.174 0.000 1.087 9 N HN 0.765 nan 8.380 nan 0.000 0.483 10 I N -0.080 120.404 120.570 -0.144 0.000 3.914 10 I HA 0.258 4.428 4.170 0.000 0.000 0.333 10 I C 0.169 176.176 176.117 -0.182 0.000 1.449 10 I CA -0.397 60.828 61.300 -0.125 0.000 1.135 10 I CB 0.215 38.165 38.000 -0.083 0.000 1.073 10 I HN 0.116 nan 8.210 nan 0.000 0.401 11 D N 1.845 122.050 120.400 -0.324 0.000 2.116 11 D HA -0.228 4.412 4.640 0.000 0.000 0.193 11 D C 1.763 177.813 176.300 -0.418 0.000 0.998 11 D CA 1.767 55.427 54.000 -0.567 0.000 0.836 11 D CB -0.386 39.830 40.800 -0.975 0.000 0.951 11 D HN 0.507 nan 8.370 nan 0.000 0.449 12 H N -0.373 118.586 119.070 -0.185 0.000 2.561 12 H HA 0.008 4.565 4.556 0.000 0.000 0.278 12 H C 2.077 177.377 175.328 -0.047 0.000 1.014 12 H CA 0.112 56.112 56.048 -0.081 0.000 1.211 12 H CB -0.168 29.587 29.762 -0.011 0.000 1.365 12 H HN 0.184 nan 8.280 nan 0.000 0.594 13 I N 0.625 121.215 120.570 0.033 0.000 2.193 13 I HA -0.167 4.003 4.170 0.000 0.000 0.240 13 I C 2.586 178.722 176.117 0.031 0.000 1.084 13 I CA 1.160 62.478 61.300 0.030 0.000 1.365 13 I CB -0.437 37.569 38.000 0.010 0.000 1.064 13 I HN 0.160 nan 8.210 nan 0.000 0.410 14 A N -0.574 122.252 122.820 0.010 0.000 1.978 14 A HA -0.236 4.084 4.320 0.000 0.000 0.220 14 A C 2.372 180.004 177.584 0.079 0.000 1.170 14 A CA 2.417 54.477 52.037 0.038 0.000 0.636 14 A CB -1.260 17.770 19.000 0.049 0.000 0.810 14 A HN 0.436 nan 8.150 nan 0.000 0.448 15 T N 0.594 115.216 114.554 0.114 0.000 2.652 15 T HA -0.170 4.180 4.350 0.000 0.000 0.267 15 T C 1.799 176.546 174.700 0.078 0.000 1.039 15 T CA 1.647 63.834 62.100 0.146 0.000 1.153 15 T CB -0.463 68.531 68.868 0.210 0.000 0.863 15 T HN 0.415 nan 8.240 nan 0.000 0.428 16 L N 0.509 121.769 121.223 0.061 0.000 2.013 16 L HA -0.170 4.170 4.340 0.000 0.000 0.212 16 L C 2.882 179.758 176.870 0.010 0.000 1.073 16 L CA 1.673 56.535 54.840 0.037 0.000 0.753 16 L CB -0.521 41.565 42.059 0.046 0.000 0.890 16 L HN 0.200 nan 8.230 nan 0.000 0.432 17 R N 0.210 120.710 120.500 -0.000 0.000 2.066 17 R HA -0.147 4.194 4.340 0.000 0.000 0.232 17 R C 2.022 178.285 176.300 -0.061 0.000 1.131 17 R CA 1.784 57.848 56.100 -0.060 0.000 0.955 17 R CB -0.144 30.125 30.300 -0.051 0.000 0.851 17 R HN 0.341 nan 8.270 nan 0.000 0.432 18 N N 0.964 119.656 118.700 -0.013 0.000 2.309 18 N HA -0.094 4.646 4.740 0.000 0.000 0.182 18 N C 1.548 177.050 175.510 -0.014 0.000 1.018 18 N CA 1.280 54.325 53.050 -0.009 0.000 0.876 18 N CB -0.350 38.150 38.487 0.022 0.000 0.972 18 N HN 0.338 nan 8.380 nan 0.000 0.434 19 A N 0.870 123.688 122.820 -0.005 0.000 1.997 19 A HA -0.162 4.158 4.320 0.000 0.000 0.221 19 A C 1.240 178.812 177.584 -0.021 0.000 1.172 19 A CA 1.385 53.419 52.037 -0.005 0.000 0.645 19 A CB -0.033 18.969 19.000 0.004 0.000 0.813 19 A HN 0.119 nan 8.150 nan 0.000 0.454 20 R N -3.165 117.307 120.500 -0.046 0.000 2.960 20 R HA 0.470 4.810 4.340 0.000 0.000 0.249 20 R C 0.677 176.930 176.300 -0.079 0.000 1.192 20 R CA -0.043 56.021 56.100 -0.059 0.000 1.035 20 R CB 0.258 30.512 30.300 -0.077 0.000 1.234 20 R HN 0.118 nan 8.270 nan 0.000 0.493 21 G N 0.820 109.574 108.800 -0.077 0.000 3.496 21 G HA2 0.044 4.004 3.960 0.000 0.000 0.273 21 G HA3 0.044 4.004 3.960 0.000 0.000 0.273 21 G C 0.281 175.110 174.900 -0.118 0.000 1.279 21 G CA -0.157 44.897 45.100 -0.077 0.000 1.041 21 G HN 0.547 nan 8.290 nan 0.000 0.539 22 T N -2.652 111.775 114.554 -0.212 0.000 2.849 22 T HA 0.335 4.686 4.350 0.000 0.000 0.284 22 T C 1.502 176.025 174.700 -0.294 0.000 1.004 22 T CA -0.734 61.151 62.100 -0.357 0.000 1.021 22 T CB 1.996 70.364 68.868 -0.833 0.000 1.013 22 T HN -0.037 nan 8.240 nan 0.000 0.527 23 I N 0.282 120.716 120.570 -0.226 0.000 2.617 23 I HA 0.109 4.279 4.170 0.000 0.000 0.256 23 I C 0.069 176.180 176.117 -0.010 0.000 1.167 23 I CA 0.134 61.402 61.300 -0.054 0.000 1.469 23 I CB 0.004 38.039 38.000 0.058 0.000 1.098 23 I HN 0.745 nan 8.210 nan 0.000 0.436 24 Y N 0.966 121.278 120.300 0.019 0.000 2.453 24 Y HA 0.699 5.249 4.550 0.000 0.000 0.326 24 Y C -2.653 173.259 175.900 0.020 0.000 1.186 24 Y CA -3.628 54.484 58.100 0.020 0.000 1.200 24 Y CB -0.747 37.724 38.460 0.018 0.000 1.247 24 Y HN -0.159 nan 8.280 nan 0.000 0.482 25 P HA 0.065 nan 4.420 nan 0.000 0.276 25 P C -1.136 176.223 177.300 0.099 0.000 1.244 25 P CA -0.087 63.122 63.100 0.182 0.000 0.801 25 P CB 1.433 33.212 31.700 0.131 0.000 1.006 26 D N 2.075 122.532 120.400 0.095 0.000 2.440 26 D HA 0.240 4.880 4.640 0.000 0.000 0.239 26 D C -1.726 174.601 176.300 0.045 0.000 1.084 26 D CA -2.585 51.455 54.000 0.067 0.000 0.843 26 D CB 1.178 42.029 40.800 0.083 0.000 1.097 26 D HN -0.020 nan 8.370 nan 0.000 0.531 27 P HA -0.207 nan 4.420 nan 0.000 0.218 27 P C 1.587 178.872 177.300 -0.025 0.000 1.152 27 P CA 0.763 63.857 63.100 -0.010 0.000 0.857 27 P CB 0.395 32.080 31.700 -0.024 0.000 0.787 28 V N -0.274 119.630 119.914 -0.017 0.000 2.332 28 V HA -0.289 3.831 4.120 0.000 0.000 0.248 28 V C 2.700 178.784 176.094 -0.017 0.000 1.055 28 V CA 2.089 64.353 62.300 -0.060 0.000 1.038 28 V CB -1.278 30.541 31.823 -0.006 0.000 0.651 28 V HN 0.212 nan 8.190 nan 0.000 0.450 29 Q N -0.240 119.625 119.800 0.110 0.000 2.079 29 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 29 Q C 2.267 178.356 176.000 0.147 0.000 0.974 29 Q CA 1.781 57.709 55.803 0.208 0.000 0.840 29 Q CB -0.251 28.575 28.738 0.148 0.000 0.898 29 Q HN 0.643 nan 8.270 nan 0.000 0.430 30 A N 0.635 123.494 122.820 0.065 0.000 1.933 30 A HA -0.108 4.213 4.320 0.000 0.000 0.218 30 A C 2.227 179.821 177.584 0.017 0.000 1.175 30 A CA 1.580 53.640 52.037 0.039 0.000 0.628 30 A CB -0.816 18.192 19.000 0.013 0.000 0.814 30 A HN 0.542 nan 8.150 nan 0.000 0.444 31 A N -0.830 121.963 122.820 -0.044 0.000 1.873 31 A HA -0.007 4.313 4.320 0.000 0.000 0.215 31 A C 1.991 179.539 177.584 -0.059 0.000 1.186 31 A CA 1.346 53.321 52.037 -0.103 0.000 0.616 31 A CB -0.881 17.994 19.000 -0.209 0.000 0.823 31 A HN 0.498 nan 8.150 nan 0.000 0.442 32 F N 0.019 119.967 119.950 -0.002 0.000 2.063 32 F HA -0.296 4.231 4.527 0.000 0.000 0.298 32 F C 2.258 178.056 175.800 -0.003 0.000 1.105 32 F CA 1.661 59.660 58.000 -0.002 0.000 1.215 32 F CB -0.427 38.574 39.000 0.001 0.000 0.972 32 F HN 0.152 nan 8.300 nan 0.000 0.483 33 I N -0.250 120.441 120.570 0.201 0.000 2.142 33 I HA -0.329 3.841 4.170 0.000 0.000 0.240 33 I C 2.675 178.833 176.117 0.069 0.000 1.078 33 I CA 1.211 62.576 61.300 0.108 0.000 1.343 33 I CB -0.762 37.286 38.000 0.079 0.000 1.046 33 I HN 0.134 nan 8.210 nan 0.000 0.405 34 A N 0.340 123.189 122.820 0.048 0.000 1.883 34 A HA -0.259 4.061 4.320 0.000 0.000 0.217 34 A C 2.229 179.824 177.584 0.019 0.000 1.186 34 A CA 1.905 53.954 52.037 0.020 0.000 0.624 34 A CB -0.698 18.299 19.000 -0.004 0.000 0.822 34 A HN 0.455 nan 8.150 nan 0.000 0.444 35 E N -0.584 119.633 120.200 0.028 0.000 2.038 35 E HA -0.259 4.091 4.350 0.000 0.000 0.195 35 E C 2.191 178.816 176.600 0.042 0.000 1.000 35 E CA 1.606 58.024 56.400 0.030 0.000 0.803 35 E CB -0.220 29.505 29.700 0.042 0.000 0.750 35 E HN 0.741 nan 8.360 nan 0.000 0.448 36 Q N -0.625 119.214 119.800 0.064 0.000 2.436 36 Q HA 0.010 4.350 4.340 0.000 0.000 0.209 36 Q C 1.239 177.257 176.000 0.031 0.000 0.965 36 Q CA 0.663 56.495 55.803 0.049 0.000 0.910 36 Q CB 0.315 29.086 28.738 0.056 0.000 0.980 36 Q HN 0.144 nan 8.270 nan 0.000 0.491 37 A N -0.604 122.233 122.820 0.028 0.000 2.423 37 A HA 0.457 4.777 4.320 0.000 0.000 0.246 37 A C 1.169 178.762 177.584 0.014 0.000 1.278 37 A CA 0.484 52.533 52.037 0.021 0.000 0.903 37 A CB 0.111 19.126 19.000 0.024 0.000 0.997 37 A HN 0.347 nan 8.150 nan 0.000 0.510 38 G N -1.831 106.975 108.800 0.010 0.000 2.168 38 G HA2 0.159 4.119 3.960 0.000 0.000 0.197 38 G HA3 0.159 4.119 3.960 0.000 0.000 0.197 38 G C 0.404 175.297 174.900 -0.012 0.000 0.997 38 G CA 0.008 45.108 45.100 -0.000 0.000 0.658 38 G HN 1.518 nan 8.290 nan 0.000 0.513 39 A N 0.199 123.012 122.820 -0.013 0.000 2.425 39 A HA 0.558 4.878 4.320 0.000 0.000 0.249 39 A C 1.011 178.575 177.584 -0.033 0.000 1.084 39 A CA 0.724 52.743 52.037 -0.029 0.000 0.781 39 A CB 0.325 19.306 19.000 -0.032 0.000 1.019 39 A HN 0.214 nan 8.150 nan 0.000 0.490 40 D N 0.986 121.356 120.400 -0.050 0.000 2.367 40 D HA 0.224 4.864 4.640 0.000 0.000 0.207 40 D C 0.717 176.984 176.300 -0.054 0.000 1.034 40 D CA 1.299 55.267 54.000 -0.053 0.000 0.861 40 D CB 0.644 41.400 40.800 -0.074 0.000 0.943 40 D HN 0.717 nan 8.370 nan 0.000 0.515 41 G N 0.384 109.148 108.800 -0.060 0.000 2.673 41 G HA2 0.462 4.422 3.960 0.000 0.000 0.292 41 G HA3 0.462 4.422 3.960 0.000 0.000 0.292 41 G C -1.621 173.242 174.900 -0.062 0.000 1.450 41 G CA -0.497 44.570 45.100 -0.055 0.000 0.837 41 G HN -0.103 nan 8.290 nan 0.000 0.505 42 I N 1.258 121.796 120.570 -0.053 0.000 2.436 42 I HA 0.474 4.644 4.170 0.000 0.000 0.289 42 I C -0.115 175.967 176.117 -0.058 0.000 1.010 42 I CA -0.596 60.666 61.300 -0.064 0.000 1.098 42 I CB 1.435 39.390 38.000 -0.074 0.000 1.266 42 I HN 0.330 nan 8.210 nan 0.000 0.434 43 T N 6.032 120.540 114.554 -0.076 0.000 2.823 43 T HA 0.720 5.070 4.350 0.000 0.000 0.279 43 T C -0.171 174.486 174.700 -0.072 0.000 0.998 43 T CA -0.547 61.508 62.100 -0.076 0.000 0.994 43 T CB 2.128 70.929 68.868 -0.112 0.000 0.960 43 T HN 0.424 nan 8.240 nan 0.000 0.448 44 V N 0.556 120.447 119.914 -0.039 0.000 2.841 44 V HA 0.515 4.635 4.120 0.000 0.000 0.310 44 V C -0.699 175.434 176.094 0.065 0.000 1.090 44 V CA -1.082 61.209 62.300 -0.016 0.000 0.930 44 V CB 1.840 33.657 31.823 -0.011 0.000 1.014 44 V HN 1.045 nan 8.190 nan 0.000 0.425 45 H N 4.075 123.126 119.070 -0.032 0.000 2.741 45 H HA 0.500 5.056 4.556 0.000 0.000 0.282 45 H C -0.676 174.705 175.328 0.089 0.000 1.122 45 H CA -0.968 55.098 56.048 0.030 0.000 1.293 45 H CB 1.515 31.312 29.762 0.058 0.000 1.415 45 H HN 0.752 nan 8.280 nan 0.000 0.472 46 L N 6.959 128.308 121.223 0.209 0.000 2.462 46 L HA 0.159 4.500 4.340 0.000 0.000 0.283 46 L C -0.109 176.746 176.870 -0.025 0.000 1.166 46 L CA 0.062 54.939 54.840 0.061 0.000 0.964 46 L CB -0.286 41.807 42.059 0.057 0.000 1.294 46 L HN 0.620 nan 8.230 nan 0.000 0.449 47 R N 2.661 122.983 120.500 -0.297 0.000 2.615 47 R HA 0.103 4.444 4.340 0.000 0.000 0.270 47 R C 0.803 177.022 176.300 -0.135 0.000 1.081 47 R CA -0.406 55.510 56.100 -0.308 0.000 1.154 47 R CB 0.575 30.574 30.300 -0.502 0.000 1.063 47 R HN 0.504 nan 8.270 nan 0.000 0.519 48 E N 1.064 121.219 120.200 -0.075 0.000 2.106 48 E HA -0.178 4.172 4.350 0.000 0.000 0.192 48 E C 1.058 177.622 176.600 -0.059 0.000 0.984 48 E CA 1.671 58.046 56.400 -0.042 0.000 0.806 48 E CB 0.036 29.728 29.700 -0.014 0.000 0.750 48 E HN 0.670 nan 8.360 nan 0.000 0.458 49 D N -0.640 119.709 120.400 -0.084 0.000 2.348 49 D HA -0.130 4.510 4.640 0.000 0.000 0.216 49 D C 0.220 176.457 176.300 -0.106 0.000 0.970 49 D CA 0.282 54.230 54.000 -0.086 0.000 0.889 49 D CB -0.079 40.671 40.800 -0.084 0.000 0.912 49 D HN -0.090 nan 8.370 nan 0.000 0.524 50 R N -1.018 119.398 120.500 -0.140 0.000 3.525 50 R HA -0.237 4.104 4.340 0.000 0.000 0.276 50 R C 1.196 177.405 176.300 -0.151 0.000 1.116 50 R CA 0.878 56.901 56.100 -0.129 0.000 0.745 50 R CB -2.588 27.672 30.300 -0.067 0.000 1.185 50 R HN 0.533 nan 8.270 nan 0.000 0.454 51 R N 0.283 120.631 120.500 -0.254 0.000 2.120 51 R HA -0.181 4.159 4.340 0.000 0.000 0.234 51 R C 1.628 177.842 176.300 -0.144 0.000 1.123 51 R CA 2.272 58.239 56.100 -0.222 0.000 0.975 51 R CB -0.037 30.108 30.300 -0.259 0.000 0.866 51 R HN 0.843 nan 8.270 nan 0.000 0.446 52 H N -2.347 116.690 119.070 -0.054 0.000 2.809 52 H HA 0.247 4.803 4.556 0.000 0.000 0.150 52 H C 0.309 175.610 175.328 -0.044 0.000 1.073 52 H CA -0.885 55.142 56.048 -0.034 0.000 1.099 52 H CB 0.075 29.830 29.762 -0.011 0.000 1.078 52 H HN -0.082 nan 8.280 nan 0.000 0.337 53 I N 4.393 125.189 120.570 0.377 0.000 2.710 53 I HA 0.026 4.196 4.170 0.000 0.000 0.286 53 I C 0.863 177.014 176.117 0.056 0.000 1.181 53 I CA 0.739 62.128 61.300 0.148 0.000 1.430 53 I CB 0.774 38.857 38.000 0.137 0.000 1.367 53 I HN 0.573 nan 8.210 nan 0.000 0.577 54 T N 1.106 115.674 114.554 0.025 0.000 2.926 54 T HA 0.348 4.698 4.350 0.000 0.000 0.289 54 T C 0.766 175.467 174.700 0.003 0.000 1.054 54 T CA -0.777 61.325 62.100 0.003 0.000 1.015 54 T CB 2.012 70.879 68.868 -0.001 0.000 1.167 54 T HN 0.446 nan 8.240 nan 0.000 0.526 55 D N 0.131 120.529 120.400 -0.002 0.000 2.116 55 D HA -0.148 4.493 4.640 0.000 0.000 0.193 55 D C 2.050 178.350 176.300 0.000 0.000 0.998 55 D CA 1.160 55.159 54.000 -0.000 0.000 0.836 55 D CB -0.260 40.539 40.800 -0.002 0.000 0.951 55 D HN 0.573 nan 8.370 nan 0.000 0.449 56 R N 0.837 121.337 120.500 0.000 0.000 2.112 56 R HA -0.189 4.151 4.340 0.000 0.000 0.242 56 R C 1.449 177.749 176.300 -0.000 0.000 1.137 56 R CA 1.891 57.992 56.100 0.001 0.000 0.944 56 R CB -0.225 30.076 30.300 0.002 0.000 0.857 56 R HN 0.146 nan 8.270 nan 0.000 0.435 57 D N -0.075 120.325 120.400 -0.001 0.000 2.087 57 D HA -0.153 4.488 4.640 0.000 0.000 0.192 57 D C 2.045 178.337 176.300 -0.013 0.000 0.993 57 D CA 1.517 55.513 54.000 -0.006 0.000 0.828 57 D CB -0.456 40.342 40.800 -0.003 0.000 0.968 57 D HN 0.126 nan 8.370 nan 0.000 0.448 58 V N 0.985 120.896 119.914 -0.006 0.000 2.287 58 V HA -0.243 3.877 4.120 0.000 0.000 0.248 58 V C 2.532 178.620 176.094 -0.010 0.000 1.053 58 V CA 1.532 63.828 62.300 -0.007 0.000 1.027 58 V CB -0.369 31.457 31.823 0.004 0.000 0.646 58 V HN 0.007 nan 8.190 nan 0.000 0.447 59 R N -0.136 120.361 120.500 -0.005 0.000 2.105 59 R HA -0.077 4.263 4.340 0.000 0.000 0.239 59 R C 1.997 178.292 176.300 -0.008 0.000 1.135 59 R CA 1.638 57.735 56.100 -0.005 0.000 0.967 59 R CB -0.731 29.568 30.300 -0.000 0.000 0.861 59 R HN 0.555 nan 8.270 nan 0.000 0.442 60 I N -0.327 120.237 120.570 -0.011 0.000 2.193 60 I HA -0.238 3.932 4.170 0.000 0.000 0.240 60 I C 1.932 178.023 176.117 -0.042 0.000 1.084 60 I CA 0.985 62.275 61.300 -0.016 0.000 1.365 60 I CB -0.307 37.688 38.000 -0.008 0.000 1.064 60 I HN 0.067 nan 8.210 nan 0.000 0.410 61 L N 0.414 121.603 121.223 -0.057 0.000 2.079 61 L HA -0.233 4.107 4.340 0.000 0.000 0.210 61 L C 2.702 179.528 176.870 -0.074 0.000 1.081 61 L CA 1.077 55.862 54.840 -0.092 0.000 0.752 61 L CB -0.591 41.420 42.059 -0.081 0.000 0.896 61 L HN 0.198 nan 8.230 nan 0.000 0.433 62 R N 0.459 120.934 120.500 -0.041 0.000 2.159 62 R HA -0.180 4.160 4.340 0.000 0.000 0.237 62 R C 2.042 178.327 176.300 -0.025 0.000 1.131 62 R CA 1.595 57.679 56.100 -0.026 0.000 0.982 62 R CB -0.240 30.052 30.300 -0.013 0.000 0.868 62 R HN 0.487 nan 8.270 nan 0.000 0.453 63 Q N -1.976 117.808 119.800 -0.027 0.000 2.396 63 Q HA 0.069 4.409 4.340 0.000 0.000 0.209 63 Q C 0.952 176.946 176.000 -0.011 0.000 0.906 63 Q CA 1.280 57.077 55.803 -0.010 0.000 0.927 63 Q CB 0.866 29.607 28.738 0.005 0.000 1.069 63 Q HN 0.497 nan 8.270 nan 0.000 0.523 64 T N -2.965 111.548 114.554 -0.068 0.000 2.975 64 T HA 0.304 4.654 4.350 0.000 0.000 0.257 64 T C 0.652 175.207 174.700 -0.241 0.000 1.003 64 T CA -0.353 61.674 62.100 -0.121 0.000 0.932 64 T CB 0.253 68.966 68.868 -0.258 0.000 1.087 64 T HN -0.032 nan 8.240 nan 0.000 0.512 65 I N 2.761 123.224 120.570 -0.178 0.000 2.533 65 I HA 0.099 4.270 4.170 0.000 0.000 0.284 65 I C 1.300 177.376 176.117 -0.068 0.000 1.109 65 I CA 0.043 61.246 61.300 -0.161 0.000 1.412 65 I CB 1.174 39.110 38.000 -0.108 0.000 1.396 65 I HN 0.308 nan 8.210 nan 0.000 0.543 66 Q N 3.390 123.167 119.800 -0.037 0.000 2.408 66 Q HA -0.019 4.321 4.340 0.000 0.000 0.205 66 Q C 1.308 177.310 176.000 0.003 0.000 0.919 66 Q CA 0.746 56.560 55.803 0.019 0.000 0.932 66 Q CB 0.433 29.216 28.738 0.075 0.000 1.058 66 Q HN 0.894 nan 8.270 nan 0.000 0.517 67 T N -0.561 113.983 114.554 -0.017 0.000 3.074 67 T HA 0.237 4.588 4.350 0.000 0.000 0.182 67 T C 0.538 175.212 174.700 -0.045 0.000 0.747 67 T CA -0.384 61.700 62.100 -0.027 0.000 1.884 67 T CB 0.210 69.061 68.868 -0.028 0.000 2.388 67 T HN 0.135 nan 8.240 nan 0.000 0.421 68 R N 0.460 120.934 120.500 -0.043 0.000 2.663 68 R HA 0.523 4.864 4.340 0.000 0.000 0.267 68 R C -1.554 174.766 176.300 0.032 0.000 1.038 68 R CA -0.932 55.150 56.100 -0.029 0.000 0.886 68 R CB 1.388 31.595 30.300 -0.156 0.000 1.249 68 R HN 0.635 nan 8.270 nan 0.000 0.463 69 M N 2.377 122.014 119.600 0.062 0.000 2.188 69 M HA 0.282 4.762 4.480 0.000 0.000 0.357 69 M C -0.969 175.420 176.300 0.148 0.000 1.204 69 M CA -0.301 55.036 55.300 0.062 0.000 1.095 69 M CB 0.876 33.493 32.600 0.028 0.000 1.604 69 M HN 0.683 nan 8.290 nan 0.000 0.464 70 N N 5.364 124.125 118.700 0.101 0.000 2.476 70 N HA 0.338 5.078 4.740 0.000 0.000 0.257 70 N C -2.059 173.474 175.510 0.039 0.000 0.970 70 N CA -0.587 52.529 53.050 0.110 0.000 0.938 70 N CB 1.174 39.660 38.487 -0.001 0.000 1.144 70 N HN 0.711 nan 8.380 nan 0.000 0.500 71 L N 2.909 124.164 121.223 0.053 0.000 2.255 71 L HA 0.470 4.810 4.340 0.000 0.000 0.289 71 L C -0.159 176.719 176.870 0.014 0.000 1.046 71 L CA -0.154 54.706 54.840 0.033 0.000 0.816 71 L CB 0.362 42.444 42.059 0.038 0.000 1.197 71 L HN 0.536 nan 8.230 nan 0.000 0.427 72 E N 6.793 126.988 120.200 -0.008 0.000 2.283 72 E HA 0.619 4.969 4.350 0.000 0.000 0.278 72 E C -0.553 176.046 176.600 -0.002 0.000 1.027 72 E CA -0.217 56.127 56.400 -0.092 0.000 0.843 72 E CB 1.264 30.816 29.700 -0.246 0.000 1.062 72 E HN 0.716 nan 8.360 nan 0.000 0.401 73 M N -0.500 119.068 119.600 -0.055 0.000 2.643 73 M HA 0.629 5.109 4.480 0.000 0.000 0.276 73 M C -1.450 174.871 176.300 0.034 0.000 1.200 73 M CA -1.053 54.288 55.300 0.069 0.000 0.863 73 M CB 1.370 34.015 32.600 0.075 0.000 1.711 73 M HN 0.405 nan 8.290 nan 0.000 0.492 74 A N 1.200 124.078 122.820 0.098 0.000 2.313 74 A HA 0.632 4.952 4.320 0.000 0.000 0.261 74 A C -0.139 177.476 177.584 0.051 0.000 1.090 74 A CA -0.618 51.463 52.037 0.074 0.000 0.807 74 A CB 0.509 19.563 19.000 0.090 0.000 1.055 74 A HN 0.729 nan 8.150 nan 0.000 0.492 75 V N 2.394 122.335 119.914 0.044 0.000 2.299 75 V HA 0.426 4.546 4.120 0.000 0.000 0.255 75 V C 0.267 176.379 176.094 0.031 0.000 1.100 75 V CA 0.519 62.840 62.300 0.035 0.000 0.938 75 V CB -0.605 31.238 31.823 0.033 0.000 1.139 75 V HN 1.038 nan 8.190 nan 0.000 0.490 76 T N -1.045 113.526 114.554 0.029 0.000 2.923 76 T HA 0.350 4.700 4.350 0.000 0.000 0.311 76 T C 0.399 175.111 174.700 0.019 0.000 1.183 76 T CA -0.804 61.310 62.100 0.023 0.000 1.020 76 T CB 2.084 70.967 68.868 0.024 0.000 1.165 76 T HN 0.267 nan 8.240 nan 0.000 0.482 77 D N 0.993 121.402 120.400 0.015 0.000 2.133 77 D HA -0.200 4.441 4.640 0.000 0.000 0.192 77 D C 1.685 177.992 176.300 0.011 0.000 1.001 77 D CA 1.843 55.849 54.000 0.012 0.000 0.844 77 D CB -0.096 40.710 40.800 0.009 0.000 0.944 77 D HN 0.893 nan 8.370 nan 0.000 0.447 78 E N -0.316 119.891 120.200 0.012 0.000 2.086 78 E HA -0.227 4.123 4.350 0.000 0.000 0.200 78 E C 1.929 178.537 176.600 0.013 0.000 1.012 78 E CA 1.240 57.646 56.400 0.011 0.000 0.812 78 E CB 0.065 29.771 29.700 0.010 0.000 0.743 78 E HN 0.103 nan 8.360 nan 0.000 0.453 79 M N -0.025 119.586 119.600 0.019 0.000 2.216 79 M HA -0.071 4.409 4.480 0.000 0.000 0.264 79 M C 2.459 178.771 176.300 0.020 0.000 1.080 79 M CA 0.633 55.947 55.300 0.024 0.000 1.153 79 M CB -0.635 31.986 32.600 0.035 0.000 1.356 79 M HN 0.089 nan 8.290 nan 0.000 0.432 80 V N 1.143 121.068 119.914 0.018 0.000 2.380 80 V HA -0.300 3.821 4.120 0.000 0.000 0.251 80 V C 2.026 178.125 176.094 0.009 0.000 1.063 80 V CA 1.841 64.150 62.300 0.014 0.000 1.055 80 V CB -0.718 31.113 31.823 0.014 0.000 0.657 80 V HN 0.409 nan 8.190 nan 0.000 0.455 81 D N -0.270 120.135 120.400 0.008 0.000 2.117 81 D HA -0.127 4.513 4.640 0.000 0.000 0.198 81 D C 2.177 178.480 176.300 0.004 0.000 0.982 81 D CA 1.180 55.183 54.000 0.005 0.000 0.828 81 D CB -0.031 40.772 40.800 0.004 0.000 0.967 81 D HN 0.282 nan 8.370 nan 0.000 0.464 82 I N 1.855 122.429 120.570 0.007 0.000 2.127 82 I HA -0.245 3.926 4.170 0.000 0.000 0.241 82 I C 2.674 178.795 176.117 0.006 0.000 1.075 82 I CA 0.779 62.083 61.300 0.008 0.000 1.334 82 I CB -1.452 36.555 38.000 0.012 0.000 1.040 82 I HN -0.122 nan 8.210 nan 0.000 0.405 83 A N -0.285 122.540 122.820 0.009 0.000 1.908 83 A HA -0.240 4.081 4.320 0.000 0.000 0.218 83 A C 2.502 180.085 177.584 -0.003 0.000 1.181 83 A CA 1.942 53.983 52.037 0.007 0.000 0.627 83 A CB -1.239 17.768 19.000 0.011 0.000 0.818 83 A HN 0.552 nan 8.150 nan 0.000 0.445 84 C N -0.756 118.542 119.300 -0.004 0.000 2.437 84 C HA -0.017 4.443 4.460 0.000 0.000 0.283 84 C C 2.307 177.291 174.990 -0.010 0.000 1.424 84 C CA 0.960 59.972 59.018 -0.010 0.000 1.782 84 C CB -1.095 26.640 27.740 -0.008 0.000 1.833 84 C HN 0.730 nan 8.230 nan 0.000 0.532 85 D N 0.935 121.332 120.400 -0.006 0.000 2.106 85 D HA -0.034 4.606 4.640 0.000 0.000 0.203 85 D C 1.797 178.093 176.300 -0.007 0.000 0.977 85 D CA 1.081 55.078 54.000 -0.006 0.000 0.844 85 D CB -0.169 40.629 40.800 -0.002 0.000 1.002 85 D HN 0.297 nan 8.370 nan 0.000 0.461 86 I N 0.634 121.202 120.570 -0.005 0.000 2.315 86 I HA -0.107 4.063 4.170 0.000 0.000 0.248 86 I C 0.615 176.726 176.117 -0.010 0.000 1.117 86 I CA 0.752 62.049 61.300 -0.005 0.000 1.404 86 I CB -0.231 37.769 38.000 0.000 0.000 1.071 86 I HN 0.048 nan 8.210 nan 0.000 0.419 87 K N 0.299 120.690 120.400 -0.016 0.000 3.653 87 K HA -0.154 4.167 4.320 0.000 0.000 0.275 87 K C -2.282 174.301 176.600 -0.029 0.000 0.962 87 K CA -0.108 56.160 56.287 -0.031 0.000 0.773 87 K CB -1.482 30.996 32.500 -0.037 0.000 1.463 87 K HN 0.290 nan 8.250 nan 0.000 0.450 88 P HA -0.031 nan 4.420 nan 0.000 0.274 88 P C 0.421 177.701 177.300 -0.035 0.000 1.237 88 P CA -0.033 63.070 63.100 0.004 0.000 0.793 88 P CB 0.728 32.448 31.700 0.033 0.000 0.977 89 H N 0.497 119.478 119.070 -0.148 0.000 2.390 89 H HA -0.031 4.525 4.556 0.000 0.000 0.298 89 H C -0.062 174.892 175.328 -0.623 0.000 1.106 89 H CA 1.662 57.483 56.048 -0.378 0.000 1.297 89 H CB -0.132 29.398 29.762 -0.385 0.000 1.375 89 H HN 0.294 nan 8.280 nan 0.000 0.509 90 F N -1.537 118.446 119.950 0.055 0.000 2.576 90 F HA 0.383 4.911 4.527 0.000 0.000 0.313 90 F C -0.718 175.053 175.800 -0.048 0.000 1.078 90 F CA -1.034 56.941 58.000 -0.041 0.000 0.921 90 F CB 1.474 40.419 39.000 -0.092 0.000 1.232 90 F HN -0.134 nan 8.300 nan 0.000 0.459 91 C N 1.733 121.123 119.300 0.149 0.000 2.379 91 C HA 0.628 5.088 4.460 0.000 0.000 0.323 91 C C -0.473 174.550 174.990 0.054 0.000 1.262 91 C CA -1.024 58.040 59.018 0.075 0.000 1.581 91 C CB 0.837 28.605 27.740 0.046 0.000 2.221 91 C HN 0.936 nan 8.230 nan 0.000 0.497 92 C N 5.947 125.249 119.300 0.003 0.000 2.322 92 C HA 0.689 5.149 4.460 0.000 0.000 0.324 92 C C -0.403 174.574 174.990 -0.022 0.000 1.284 92 C CA -0.554 58.453 59.018 -0.019 0.000 1.606 92 C CB -0.808 26.879 27.740 -0.087 0.000 2.251 92 C HN 0.840 nan 8.230 nan 0.000 0.502 93 L N 7.371 128.609 121.223 0.026 0.000 2.275 93 L HA 0.731 5.071 4.340 0.000 0.000 0.288 93 L C 0.155 177.063 176.870 0.063 0.000 1.046 93 L CA -0.209 54.651 54.840 0.032 0.000 0.805 93 L CB 1.059 43.148 42.059 0.049 0.000 1.193 93 L HN 0.657 nan 8.230 nan 0.000 0.426 94 V N 1.566 121.494 119.914 0.023 0.000 3.159 94 V HA 0.775 4.895 4.120 0.000 0.000 0.308 94 V C -2.816 173.319 176.094 0.068 0.000 1.190 94 V CA -2.012 60.325 62.300 0.063 0.000 1.037 94 V CB 2.248 33.974 31.823 -0.162 0.000 1.060 94 V HN 0.526 nan 8.190 nan 0.000 0.437 95 P HA 0.641 nan 4.420 nan 0.000 0.290 95 P C -0.413 176.956 177.300 0.117 0.000 1.283 95 P CA -0.218 62.943 63.100 0.101 0.000 0.869 95 P CB 2.741 34.498 31.700 0.095 0.000 1.100 96 E N 0.331 120.593 120.200 0.103 0.000 2.538 96 E HA 0.107 4.458 4.350 0.000 0.000 0.188 96 E C -0.055 176.588 176.600 0.072 0.000 1.014 96 E CA -0.113 56.351 56.400 0.106 0.000 1.140 96 E CB 0.095 29.858 29.700 0.104 0.000 1.262 96 E HN 0.397 nan 8.360 nan 0.000 0.488 97 K N 2.382 122.815 120.400 0.054 0.000 2.412 97 K HA 0.150 4.471 4.320 0.000 0.000 0.281 97 K C 0.811 177.435 176.600 0.040 0.000 1.027 97 K CA 0.014 56.325 56.287 0.040 0.000 0.989 97 K CB 0.808 33.326 32.500 0.031 0.000 0.935 97 K HN 0.144 nan 8.250 nan 0.000 0.475 98 R N 1.871 122.391 120.500 0.035 0.000 2.174 98 R HA -0.248 4.092 4.340 0.000 0.000 0.253 98 R C 2.145 178.460 176.300 0.026 0.000 1.165 98 R CA 1.719 57.837 56.100 0.031 0.000 0.984 98 R CB -0.226 30.088 30.300 0.024 0.000 0.873 98 R HN 0.701 nan 8.270 nan 0.000 0.456 99 Q N 1.203 121.017 119.800 0.023 0.000 2.112 99 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 99 Q C 1.156 177.169 176.000 0.022 0.000 0.987 99 Q CA 1.923 57.738 55.803 0.020 0.000 0.858 99 Q CB -0.376 28.372 28.738 0.018 0.000 0.905 99 Q HN 0.591 nan 8.270 nan 0.000 0.420 100 E N 0.888 121.106 120.200 0.029 0.000 2.478 100 E HA 0.167 4.517 4.350 0.000 0.000 0.194 100 E C 0.097 176.718 176.600 0.035 0.000 1.045 100 E CA -0.011 56.409 56.400 0.032 0.000 0.868 100 E CB 0.367 30.091 29.700 0.039 0.000 0.885 100 E HN 0.026 nan 8.360 nan 0.000 0.505 101 V N 2.609 122.544 119.914 0.035 0.000 2.546 101 V HA 0.104 4.224 4.120 0.000 0.000 0.284 101 V C 0.852 176.955 176.094 0.014 0.000 1.050 101 V CA -0.593 61.727 62.300 0.033 0.000 0.981 101 V CB 1.233 33.082 31.823 0.044 0.000 0.990 101 V HN 0.267 nan 8.190 nan 0.000 0.474 102 T N 0.442 114.995 114.554 -0.001 0.000 2.698 102 T HA 0.078 4.429 4.350 0.000 0.000 0.295 102 T C 1.442 176.130 174.700 -0.019 0.000 1.007 102 T CA 0.313 62.404 62.100 -0.015 0.000 0.980 102 T CB 0.718 69.567 68.868 -0.032 0.000 1.036 102 T HN 0.911 nan 8.240 nan 0.000 0.526 103 T N -2.959 111.579 114.554 -0.027 0.000 2.995 103 T HA -0.012 4.338 4.350 0.000 0.000 0.269 103 T C 1.581 176.251 174.700 -0.049 0.000 1.091 103 T CA 1.059 63.142 62.100 -0.029 0.000 1.128 103 T CB -0.413 68.439 68.868 -0.026 0.000 0.891 103 T HN 0.755 nan 8.240 nan 0.000 0.492 104 E N 1.019 121.174 120.200 -0.076 0.000 2.122 104 E HA 0.182 4.532 4.350 0.000 0.000 0.190 104 E C 1.728 178.221 176.600 -0.178 0.000 0.977 104 E CA 0.851 57.170 56.400 -0.136 0.000 0.820 104 E CB -0.194 29.410 29.700 -0.161 0.000 0.770 104 E HN 0.691 nan 8.360 nan 0.000 0.462 105 G N -0.118 108.626 108.800 -0.093 0.000 2.672 105 G HA2 -0.140 3.821 3.960 0.000 0.000 0.197 105 G HA3 -0.140 3.821 3.960 0.000 0.000 0.197 105 G C 0.478 175.420 174.900 0.070 0.000 0.995 105 G CA -0.142 44.970 45.100 0.020 0.000 0.754 105 G HN 0.519 nan 8.290 nan 0.000 0.505 106 G N 0.139 108.907 108.800 -0.053 0.000 2.664 106 G HA2 0.533 4.493 3.960 0.000 0.000 0.242 106 G HA3 0.533 4.493 3.960 0.000 0.000 0.242 106 G C 0.281 175.130 174.900 -0.085 0.000 1.225 106 G CA 0.155 45.124 45.100 -0.219 0.000 0.849 106 G HN 1.065 nan 8.290 nan 0.000 0.581 107 L N 0.086 121.271 121.223 -0.063 0.000 2.455 107 L HA 0.217 4.558 4.340 0.000 0.000 0.272 107 L C 0.229 177.098 176.870 -0.002 0.000 1.174 107 L CA -0.345 54.505 54.840 0.015 0.000 0.869 107 L CB 1.039 43.133 42.059 0.058 0.000 1.130 107 L HN 0.406 nan 8.230 nan 0.000 0.474 108 D N 3.915 124.321 120.400 0.010 0.000 2.558 108 D HA 0.087 4.727 4.640 0.000 0.000 0.221 108 D C 1.030 177.339 176.300 0.015 0.000 1.143 108 D CA -0.003 54.001 54.000 0.007 0.000 1.010 108 D CB 0.385 41.190 40.800 0.008 0.000 1.068 108 D HN 0.443 nan 8.370 nan 0.000 0.511 109 V N 3.040 122.964 119.914 0.016 0.000 2.270 109 V HA -0.216 3.904 4.120 0.000 0.000 0.245 109 V C 2.546 178.653 176.094 0.021 0.000 1.043 109 V CA 1.915 64.228 62.300 0.022 0.000 1.014 109 V CB -0.822 31.017 31.823 0.026 0.000 0.645 109 V HN 0.584 nan 8.190 nan 0.000 0.447 110 A N 0.599 123.431 122.820 0.021 0.000 2.024 110 A HA -0.083 4.237 4.320 0.000 0.000 0.220 110 A C 2.252 179.846 177.584 0.017 0.000 1.164 110 A CA 1.796 53.846 52.037 0.022 0.000 0.643 110 A CB -0.977 18.039 19.000 0.026 0.000 0.806 110 A HN 0.580 nan 8.150 nan 0.000 0.451 111 G N -1.212 107.597 108.800 0.015 0.000 2.712 111 G HA2 0.135 4.095 3.960 0.000 0.000 0.212 111 G HA3 0.135 4.095 3.960 0.000 0.000 0.212 111 G C 0.880 175.788 174.900 0.014 0.000 1.142 111 G CA 0.657 45.764 45.100 0.013 0.000 0.789 111 G HN 0.697 nan 8.290 nan 0.000 0.535 112 Q N 0.094 119.903 119.800 0.016 0.000 2.139 112 Q HA 0.305 4.645 4.340 0.000 0.000 0.301 112 Q C 1.067 177.077 176.000 0.017 0.000 0.874 112 Q CA -0.331 55.482 55.803 0.016 0.000 1.116 112 Q CB 0.863 29.613 28.738 0.018 0.000 1.278 112 Q HN 0.107 nan 8.270 nan 0.000 0.426 113 V N 0.833 120.757 119.914 0.016 0.000 2.250 113 V HA -0.359 3.761 4.120 0.000 0.000 0.253 113 V C 2.014 178.116 176.094 0.015 0.000 1.065 113 V CA 2.685 64.995 62.300 0.016 0.000 1.039 113 V CB -0.383 31.450 31.823 0.015 0.000 0.647 113 V HN 0.544 nan 8.190 nan 0.000 0.446 114 D N 0.049 120.456 120.400 0.013 0.000 2.092 114 D HA -0.237 4.403 4.640 0.000 0.000 0.193 114 D C 2.242 178.550 176.300 0.012 0.000 0.994 114 D CA 1.939 55.945 54.000 0.011 0.000 0.828 114 D CB -0.322 40.483 40.800 0.009 0.000 0.963 114 D HN 0.431 nan 8.370 nan 0.000 0.450 115 K N -0.605 119.803 120.400 0.014 0.000 2.063 115 K HA -0.178 4.142 4.320 0.000 0.000 0.208 115 K C 2.045 178.656 176.600 0.018 0.000 1.048 115 K CA 1.247 57.543 56.287 0.015 0.000 0.928 115 K CB -0.117 32.393 32.500 0.016 0.000 0.713 115 K HN 0.131 nan 8.250 nan 0.000 0.442 116 M N 0.864 120.476 119.600 0.020 0.000 2.149 116 M HA -0.124 4.356 4.480 0.000 0.000 0.261 116 M C 2.116 178.429 176.300 0.021 0.000 1.064 116 M CA 1.682 56.996 55.300 0.024 0.000 1.102 116 M CB -1.296 31.320 32.600 0.026 0.000 1.369 116 M HN 0.184 nan 8.290 nan 0.000 0.408 117 T N 1.373 115.937 114.554 0.017 0.000 2.737 117 T HA -0.060 4.291 4.350 0.000 0.000 0.265 117 T C 2.035 176.742 174.700 0.012 0.000 1.038 117 T CA 1.143 63.251 62.100 0.013 0.000 1.144 117 T CB -0.317 68.557 68.868 0.010 0.000 0.866 117 T HN 0.322 nan 8.240 nan 0.000 0.434 118 L N 0.856 122.086 121.223 0.011 0.000 2.093 118 L HA -0.018 4.322 4.340 0.000 0.000 0.208 118 L C 3.045 179.921 176.870 0.011 0.000 1.085 118 L CA 1.129 55.974 54.840 0.009 0.000 0.755 118 L CB -0.764 41.300 42.059 0.008 0.000 0.904 118 L HN 0.211 nan 8.230 nan 0.000 0.435 119 A N 0.078 122.907 122.820 0.014 0.000 1.858 119 A HA -0.148 4.172 4.320 0.000 0.000 0.216 119 A C 2.380 179.974 177.584 0.017 0.000 1.190 119 A CA 1.871 53.919 52.037 0.017 0.000 0.617 119 A CB -0.963 18.050 19.000 0.021 0.000 0.827 119 A HN 0.150 nan 8.150 nan 0.000 0.443 120 V N 0.106 120.032 119.914 0.021 0.000 2.324 120 V HA -0.245 3.875 4.120 0.000 0.000 0.250 120 V C 2.795 178.897 176.094 0.013 0.000 1.060 120 V CA 2.135 64.449 62.300 0.023 0.000 1.042 120 V CB -1.531 30.309 31.823 0.028 0.000 0.650 120 V HN 0.640 nan 8.190 nan 0.000 0.450 121 G N -0.499 108.306 108.800 0.009 0.000 2.418 121 G HA2 -0.219 3.742 3.960 0.000 0.000 0.217 121 G HA3 -0.219 3.742 3.960 0.000 0.000 0.217 121 G C 1.735 176.635 174.900 -0.001 0.000 1.158 121 G CA 0.636 45.738 45.100 0.003 0.000 0.771 121 G HN 0.431 nan 8.290 nan 0.000 0.545 122 R N -0.257 120.243 120.500 0.001 0.000 2.081 122 R HA 0.041 4.381 4.340 0.000 0.000 0.235 122 R C 2.638 178.934 176.300 -0.006 0.000 1.131 122 R CA 1.046 57.145 56.100 -0.002 0.000 0.960 122 R CB -0.496 29.805 30.300 0.001 0.000 0.856 122 R HN 0.334 nan 8.270 nan 0.000 0.436 123 L N -0.009 121.212 121.223 -0.003 0.000 2.072 123 L HA -0.086 4.255 4.340 0.000 0.000 0.205 123 L C 2.698 179.556 176.870 -0.020 0.000 1.079 123 L CA 1.125 55.960 54.840 -0.008 0.000 0.752 123 L CB -0.532 41.528 42.059 0.002 0.000 0.906 123 L HN 0.211 nan 8.230 nan 0.000 0.436 124 A N -0.466 122.346 122.820 -0.014 0.000 1.972 124 A HA -0.236 4.084 4.320 0.000 0.000 0.219 124 A C 1.901 179.467 177.584 -0.030 0.000 1.169 124 A CA 1.804 53.827 52.037 -0.023 0.000 0.635 124 A CB -0.528 18.466 19.000 -0.010 0.000 0.810 124 A HN 0.353 nan 8.150 nan 0.000 0.446 125 D N -0.562 119.825 120.400 -0.022 0.000 2.311 125 D HA -0.061 4.579 4.640 0.000 0.000 0.212 125 D C 1.078 177.360 176.300 -0.030 0.000 0.972 125 D CA 1.139 55.126 54.000 -0.023 0.000 0.887 125 D CB 0.086 40.877 40.800 -0.016 0.000 0.915 125 D HN 0.277 nan 8.370 nan 0.000 0.497 126 V N -0.957 118.936 119.914 -0.036 0.000 3.214 126 V HA 0.310 4.431 4.120 0.000 0.000 0.330 126 V C 1.506 177.562 176.094 -0.064 0.000 1.403 126 V CA 0.387 62.662 62.300 -0.042 0.000 1.143 126 V CB 0.502 32.305 31.823 -0.033 0.000 1.098 126 V HN 0.240 nan 8.190 nan 0.000 0.463 127 G N 1.264 110.019 108.800 -0.075 0.000 2.179 127 G HA2 -0.261 3.700 3.960 0.000 0.000 0.260 127 G HA3 -0.261 3.700 3.960 0.000 0.000 0.260 127 G C 0.154 174.953 174.900 -0.168 0.000 0.977 127 G CA 0.167 45.199 45.100 -0.115 0.000 0.641 127 G HN 0.524 nan 8.290 nan 0.000 0.533 128 I N 1.246 121.737 120.570 -0.131 0.000 2.496 128 I HA 0.337 4.507 4.170 0.000 0.000 0.285 128 I C 0.631 176.666 176.117 -0.136 0.000 1.080 128 I CA -0.699 60.508 61.300 -0.155 0.000 1.404 128 I CB 0.791 38.743 38.000 -0.080 0.000 1.403 128 I HN -0.061 nan 8.210 nan 0.000 0.539 129 L N 7.639 128.733 121.223 -0.214 0.000 2.319 129 L HA 0.288 4.628 4.340 0.000 0.000 0.280 129 L C -0.097 176.819 176.870 0.077 0.000 1.099 129 L CA 0.105 54.904 54.840 -0.068 0.000 0.828 129 L CB 0.917 42.884 42.059 -0.154 0.000 1.150 129 L HN 0.281 nan 8.230 nan 0.000 0.442 130 V N 2.286 122.278 119.914 0.129 0.000 2.435 130 V HA 0.607 4.727 4.120 0.000 0.000 0.290 130 V C 0.068 176.268 176.094 0.176 0.000 1.030 130 V CA -0.443 61.930 62.300 0.122 0.000 0.881 130 V CB 1.721 33.593 31.823 0.083 0.000 0.983 130 V HN 0.777 nan 8.190 nan 0.000 0.445 131 S N 4.705 120.482 115.700 0.129 0.000 2.513 131 S HA 0.775 5.245 4.470 0.000 0.000 0.299 131 S C -0.999 173.673 174.600 0.120 0.000 1.087 131 S CA -0.613 57.677 58.200 0.150 0.000 1.012 131 S CB 1.013 64.261 63.200 0.080 0.000 1.044 131 S HN 0.563 nan 8.310 nan 0.000 0.485 132 L N 4.475 125.779 121.223 0.134 0.000 2.296 132 L HA 0.527 4.867 4.340 0.000 0.000 0.286 132 L C -0.523 176.456 176.870 0.181 0.000 1.023 132 L CA -0.697 54.219 54.840 0.128 0.000 0.812 132 L CB 1.225 43.339 42.059 0.091 0.000 1.223 132 L HN 0.694 nan 8.230 nan 0.000 0.421 133 F N 6.410 126.362 119.950 0.003 0.000 2.413 133 F HA 0.570 5.097 4.527 0.000 0.000 0.359 133 F C 0.040 175.851 175.800 0.019 0.000 1.122 133 F CA -0.648 57.348 58.000 -0.007 0.000 1.160 133 F CB 0.411 39.379 39.000 -0.054 0.000 1.146 133 F HN 0.363 nan 8.300 nan 0.000 0.514 134 I N 2.567 122.959 120.570 -0.296 0.000 2.994 134 I HA 0.471 4.642 4.170 0.000 0.000 0.306 134 I C -1.085 174.884 176.117 -0.247 0.000 1.195 134 I CA -1.180 59.974 61.300 -0.243 0.000 1.001 134 I CB 1.888 39.853 38.000 -0.058 0.000 1.244 134 I HN 0.260 nan 8.210 nan 0.000 0.437 135 D N 2.934 123.235 120.400 -0.165 0.000 2.378 135 D HA 0.180 4.820 4.640 0.000 0.000 0.238 135 D C 0.401 176.685 176.300 -0.026 0.000 1.180 135 D CA 0.145 54.086 54.000 -0.100 0.000 0.895 135 D CB 1.320 42.065 40.800 -0.092 0.000 1.192 135 D HN 0.739 nan 8.370 nan 0.000 0.438 136 A N 1.730 124.548 122.820 -0.003 0.000 3.030 136 A HA 0.119 4.439 4.320 0.000 0.000 0.273 136 A C -0.126 177.493 177.584 0.058 0.000 1.841 136 A CA 0.055 52.119 52.037 0.045 0.000 1.479 136 A CB -0.541 18.483 19.000 0.040 0.000 1.048 136 A HN 0.355 nan 8.150 nan 0.000 0.612 137 D N -0.193 120.260 120.400 0.088 0.000 2.863 137 D HA 0.518 5.159 4.640 0.000 0.000 0.245 137 D C 0.452 176.885 176.300 0.221 0.000 1.211 137 D CA -0.525 53.535 54.000 0.099 0.000 0.888 137 D CB 0.566 41.383 40.800 0.028 0.000 1.483 137 D HN 0.078 nan 8.370 nan 0.000 0.533 138 F N 1.950 121.836 119.950 -0.107 0.000 2.126 138 F HA -0.073 4.455 4.527 0.000 0.000 0.299 138 F C 2.243 178.080 175.800 0.062 0.000 1.096 138 F CA 0.905 58.820 58.000 -0.141 0.000 1.255 138 F CB -0.343 38.392 39.000 -0.441 0.000 0.997 138 F HN 0.385 nan 8.300 nan 0.000 0.479 139 R N 0.270 120.900 120.500 0.215 0.000 2.091 139 R HA -0.137 4.203 4.340 0.000 0.000 0.238 139 R C 2.162 178.526 176.300 0.107 0.000 1.136 139 R CA 1.209 57.391 56.100 0.137 0.000 0.959 139 R CB -0.703 29.642 30.300 0.076 0.000 0.856 139 R HN 0.305 nan 8.270 nan 0.000 0.437 140 Q N -0.519 119.336 119.800 0.093 0.000 2.187 140 Q HA 0.010 4.351 4.340 0.000 0.000 0.199 140 Q C 2.148 178.193 176.000 0.075 0.000 0.957 140 Q CA 0.799 56.640 55.803 0.063 0.000 0.857 140 Q CB -0.005 28.753 28.738 0.034 0.000 0.929 140 Q HN 0.297 nan 8.270 nan 0.000 0.453 141 I N 1.773 122.413 120.570 0.117 0.000 2.264 141 I HA -0.274 3.896 4.170 0.000 0.000 0.248 141 I C 1.687 177.845 176.117 0.069 0.000 1.111 141 I CA 1.348 62.714 61.300 0.109 0.000 1.382 141 I CB -0.202 37.916 38.000 0.198 0.000 1.060 141 I HN 0.048 nan 8.210 nan 0.000 0.418 142 D N 0.410 120.876 120.400 0.110 0.000 2.117 142 D HA -0.117 4.523 4.640 0.000 0.000 0.198 142 D C 2.312 178.631 176.300 0.032 0.000 0.982 142 D CA 1.560 55.599 54.000 0.064 0.000 0.828 142 D CB -0.294 40.569 40.800 0.105 0.000 0.967 142 D HN 0.358 nan 8.370 nan 0.000 0.464 143 A N 1.187 124.032 122.820 0.042 0.000 1.873 143 A HA -0.032 4.289 4.320 0.000 0.000 0.215 143 A C 2.342 179.940 177.584 0.022 0.000 1.186 143 A CA 2.284 54.339 52.037 0.029 0.000 0.616 143 A CB -0.915 18.105 19.000 0.032 0.000 0.823 143 A HN 0.215 nan 8.150 nan 0.000 0.442 144 A N -0.059 122.777 122.820 0.026 0.000 1.927 144 A HA -0.141 4.180 4.320 0.000 0.000 0.220 144 A C 2.293 179.882 177.584 0.008 0.000 1.185 144 A CA 2.754 54.805 52.037 0.024 0.000 0.639 144 A CB -1.346 17.673 19.000 0.031 0.000 0.820 144 A HN 1.025 nan 8.150 nan 0.000 0.451 145 V N -2.102 117.806 119.914 -0.010 0.000 2.379 145 V HA -0.026 4.095 4.120 0.000 0.000 0.245 145 V C 2.726 178.810 176.094 -0.018 0.000 1.044 145 V CA 1.530 63.813 62.300 -0.029 0.000 1.036 145 V CB -1.812 29.972 31.823 -0.065 0.000 0.664 145 V HN 0.549 nan 8.190 nan 0.000 0.453 146 A N 1.107 123.922 122.820 -0.009 0.000 1.917 146 A HA -0.122 4.199 4.320 0.000 0.000 0.219 146 A C 2.355 179.940 177.584 0.002 0.000 1.182 146 A CA 2.633 54.668 52.037 -0.002 0.000 0.633 146 A CB -1.065 17.938 19.000 0.005 0.000 0.819 146 A HN 0.923 nan 8.150 nan 0.000 0.448 147 A N -2.001 120.824 122.820 0.008 0.000 2.209 147 A HA 0.367 4.687 4.320 0.000 0.000 0.212 147 A C 1.960 179.551 177.584 0.012 0.000 1.158 147 A CA 1.329 53.374 52.037 0.013 0.000 0.742 147 A CB -1.074 17.939 19.000 0.021 0.000 0.790 147 A HN 2.031 nan 8.150 nan 0.000 0.472 148 G N -1.974 106.830 108.800 0.006 0.000 2.143 148 G HA2 0.048 4.008 3.960 0.000 0.000 0.248 148 G HA3 0.048 4.008 3.960 0.000 0.000 0.248 148 G C 0.388 175.299 174.900 0.018 0.000 0.991 148 G CA 0.412 45.514 45.100 0.005 0.000 0.689 148 G HN 1.627 nan 8.290 nan 0.000 0.522 149 A N 0.580 123.419 122.820 0.032 0.000 2.450 149 A HA 0.677 4.998 4.320 0.000 0.000 0.255 149 A C -0.034 177.586 177.584 0.060 0.000 1.096 149 A CA -0.431 51.645 52.037 0.064 0.000 0.778 149 A CB 0.679 19.727 19.000 0.080 0.000 1.031 149 A HN 0.169 nan 8.150 nan 0.000 0.494 150 P HA 0.033 nan 4.420 nan 0.000 0.236 150 P C -0.566 176.689 177.300 -0.075 0.000 1.177 150 P CA 1.048 64.159 63.100 0.018 0.000 0.773 150 P CB 0.067 31.805 31.700 0.064 0.000 0.878 151 Y N 0.345 120.657 120.300 0.021 0.000 2.477 151 Y HA 0.466 5.016 4.550 0.000 0.000 0.347 151 Y C 0.790 176.708 175.900 0.030 0.000 0.981 151 Y CA -1.407 56.705 58.100 0.020 0.000 1.033 151 Y CB 1.937 40.420 38.460 0.039 0.000 1.245 151 Y HN -0.238 nan 8.280 nan 0.000 0.455 152 I N -1.009 119.665 120.570 0.173 0.000 2.910 152 I HA 0.719 4.889 4.170 0.000 0.000 0.310 152 I C -0.992 175.226 176.117 0.169 0.000 1.043 152 I CA -0.999 60.389 61.300 0.146 0.000 1.053 152 I CB 2.415 40.468 38.000 0.087 0.000 1.242 152 I HN 0.597 nan 8.210 nan 0.000 0.452 153 E N 4.279 124.592 120.200 0.188 0.000 2.216 153 E HA 0.463 4.814 4.350 0.000 0.000 0.260 153 E C -1.183 175.556 176.600 0.232 0.000 0.880 153 E CA -0.749 55.791 56.400 0.233 0.000 0.765 153 E CB 1.577 31.441 29.700 0.273 0.000 1.174 153 E HN 0.634 nan 8.360 nan 0.000 0.417 154 I N 3.657 124.324 120.570 0.161 0.000 2.556 154 I HA 0.010 4.180 4.170 0.000 0.000 0.284 154 I C 0.610 176.839 176.117 0.187 0.000 1.114 154 I CA -0.289 61.078 61.300 0.111 0.000 1.418 154 I CB 0.287 38.340 38.000 0.088 0.000 1.394 154 I HN 0.499 nan 8.210 nan 0.000 0.552 155 H N 6.266 125.286 119.070 -0.083 0.000 3.086 155 H HA 0.047 4.603 4.556 0.000 0.000 0.265 155 H C 0.759 176.147 175.328 0.100 0.000 1.092 155 H CA -0.123 55.900 56.048 -0.042 0.000 1.487 155 H CB 0.719 30.260 29.762 -0.369 0.000 1.514 155 H HN 0.687 nan 8.280 nan 0.000 0.497 156 T N 0.667 115.521 114.554 0.499 0.000 3.188 156 T HA 0.118 4.469 4.350 0.000 0.000 0.250 156 T C 1.993 176.984 174.700 0.485 0.000 1.077 156 T CA 0.050 62.393 62.100 0.405 0.000 0.967 156 T CB 0.106 69.160 68.868 0.310 0.000 1.006 156 T HN 0.535 nan 8.240 nan 0.000 0.552 157 G N 2.009 111.191 108.800 0.637 0.000 2.480 157 G HA2 -0.048 3.913 3.960 0.000 0.000 0.216 157 G HA3 -0.048 3.913 3.960 0.000 0.000 0.216 157 G C 1.791 176.796 174.900 0.176 0.000 1.200 157 G CA 0.626 45.991 45.100 0.441 0.000 0.782 157 G HN 0.671 nan 8.290 nan 0.000 0.554 158 A N -0.189 122.652 122.820 0.035 0.000 1.969 158 A HA -0.000 4.320 4.320 0.000 0.000 0.218 158 A C 2.195 179.832 177.584 0.088 0.000 1.169 158 A CA 1.735 53.783 52.037 0.018 0.000 0.635 158 A CB -0.652 18.323 19.000 -0.042 0.000 0.810 158 A HN 0.591 nan 8.150 nan 0.000 0.445 159 Y N 0.609 120.932 120.300 0.038 0.000 2.145 159 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 159 Y C 2.499 178.439 175.900 0.067 0.000 1.145 159 Y CA 1.477 59.608 58.100 0.050 0.000 1.148 159 Y CB -0.485 38.011 38.460 0.060 0.000 0.981 159 Y HN 0.277 nan 8.280 nan 0.000 0.507 160 A N -0.113 122.692 122.820 -0.024 0.000 2.019 160 A HA -0.170 4.150 4.320 0.000 0.000 0.219 160 A C 1.578 179.108 177.584 -0.090 0.000 1.164 160 A CA 2.022 53.994 52.037 -0.109 0.000 0.644 160 A CB -0.574 18.495 19.000 0.116 0.000 0.805 160 A HN 0.591 nan 8.150 nan 0.000 0.449 161 D N -0.728 119.655 120.400 -0.028 0.000 2.379 161 D HA 0.328 4.968 4.640 0.000 0.000 0.208 161 D C 0.836 177.116 176.300 -0.033 0.000 1.065 161 D CA 0.648 54.642 54.000 -0.009 0.000 0.848 161 D CB -0.064 40.752 40.800 0.027 0.000 0.949 161 D HN 0.408 nan 8.370 nan 0.000 0.509 162 A N 0.353 123.137 122.820 -0.061 0.000 2.561 162 A HA 0.133 4.453 4.320 0.000 0.000 0.234 162 A C 1.423 178.977 177.584 -0.050 0.000 1.055 162 A CA 0.357 52.364 52.037 -0.050 0.000 0.756 162 A CB 0.486 19.452 19.000 -0.057 0.000 0.986 162 A HN 0.060 nan 8.150 nan 0.000 0.505 163 S N -0.275 115.408 115.700 -0.029 0.000 2.506 163 S HA 0.063 4.533 4.470 0.000 0.000 0.230 163 S C 1.226 175.814 174.600 -0.020 0.000 1.066 163 S CA 0.865 59.051 58.200 -0.023 0.000 0.940 163 S CB -0.053 63.138 63.200 -0.014 0.000 0.818 163 S HN 1.110 nan 8.310 nan 0.000 0.518 164 T N -0.810 113.734 114.554 -0.015 0.000 2.927 164 T HA 0.522 4.872 4.350 0.000 0.000 0.281 164 T C 1.219 175.915 174.700 -0.007 0.000 0.998 164 T CA -0.624 61.470 62.100 -0.010 0.000 1.019 164 T CB 1.258 70.123 68.868 -0.005 0.000 1.061 164 T HN -0.143 nan 8.240 nan 0.000 0.518 165 V N 1.470 121.384 119.914 -0.001 0.000 2.307 165 V HA -0.057 4.063 4.120 0.000 0.000 0.245 165 V C 2.600 178.704 176.094 0.015 0.000 1.045 165 V CA 1.647 63.951 62.300 0.007 0.000 1.024 165 V CB -0.884 30.945 31.823 0.010 0.000 0.651 165 V HN 0.856 nan 8.190 nan 0.000 0.449 166 L N -0.367 120.863 121.223 0.011 0.000 2.042 166 L HA -0.241 4.099 4.340 0.000 0.000 0.210 166 L C 2.560 179.440 176.870 0.016 0.000 1.076 166 L CA 1.863 56.711 54.840 0.013 0.000 0.749 166 L CB -0.246 41.817 42.059 0.006 0.000 0.893 166 L HN 0.450 nan 8.230 nan 0.000 0.432 167 E N -0.576 119.631 120.200 0.012 0.000 2.012 167 E HA -0.310 4.041 4.350 0.000 0.000 0.197 167 E C 2.211 178.834 176.600 0.038 0.000 1.007 167 E CA 1.395 57.804 56.400 0.015 0.000 0.816 167 E CB -0.261 29.441 29.700 0.003 0.000 0.762 167 E HN 0.331 nan 8.360 nan 0.000 0.451 168 R N 0.851 121.370 120.500 0.031 0.000 2.159 168 R HA -0.302 4.038 4.340 0.000 0.000 0.249 168 R C 2.546 178.941 176.300 0.159 0.000 1.136 168 R CA 2.301 58.440 56.100 0.064 0.000 0.951 168 R CB -0.240 30.062 30.300 0.004 0.000 0.876 168 R HN 0.250 nan 8.270 nan 0.000 0.440 169 Q N -0.727 119.135 119.800 0.105 0.000 2.124 169 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 169 Q C 1.835 177.880 176.000 0.075 0.000 0.977 169 Q CA 1.600 57.460 55.803 0.094 0.000 0.850 169 Q CB -0.043 28.730 28.738 0.059 0.000 0.901 169 Q HN 0.480 nan 8.270 nan 0.000 0.429 170 A N 0.960 123.815 122.820 0.059 0.000 1.872 170 A HA -0.156 4.165 4.320 0.000 0.000 0.214 170 A C 1.863 179.477 177.584 0.050 0.000 1.187 170 A CA 1.324 53.383 52.037 0.037 0.000 0.614 170 A CB -0.379 18.633 19.000 0.019 0.000 0.826 170 A HN 0.378 nan 8.150 nan 0.000 0.442 171 E N -0.312 119.941 120.200 0.089 0.000 2.110 171 E HA -0.170 4.180 4.350 0.000 0.000 0.193 171 E C 1.918 178.592 176.600 0.123 0.000 0.988 171 E CA 1.096 57.568 56.400 0.121 0.000 0.804 171 E CB -0.496 29.319 29.700 0.192 0.000 0.745 171 E HN 0.523 nan 8.360 nan 0.000 0.458 172 L N 0.360 121.671 121.223 0.146 0.000 2.093 172 L HA -0.016 4.324 4.340 0.000 0.000 0.208 172 L C 2.311 179.176 176.870 -0.008 0.000 1.085 172 L CA 1.401 56.256 54.840 0.025 0.000 0.755 172 L CB -0.341 41.767 42.059 0.081 0.000 0.904 172 L HN 0.066 nan 8.230 nan 0.000 0.435 173 M N -1.153 118.459 119.600 0.021 0.000 2.132 173 M HA -0.204 4.276 4.480 0.000 0.000 0.263 173 M C 2.470 178.777 176.300 0.013 0.000 1.065 173 M CA 1.408 56.716 55.300 0.013 0.000 1.122 173 M CB -0.103 32.504 32.600 0.012 0.000 1.365 173 M HN 0.200 nan 8.290 nan 0.000 0.411 174 R N 0.286 120.791 120.500 0.008 0.000 2.117 174 R HA -0.162 4.178 4.340 0.000 0.000 0.243 174 R C 1.813 178.133 176.300 0.034 0.000 1.143 174 R CA 1.818 57.921 56.100 0.005 0.000 0.968 174 R CB -0.367 29.929 30.300 -0.006 0.000 0.863 174 R HN 0.431 nan 8.270 nan 0.000 0.444 175 I N -0.267 120.311 120.570 0.014 0.000 2.286 175 I HA -0.179 3.991 4.170 0.000 0.000 0.245 175 I C 2.410 178.537 176.117 0.017 0.000 1.104 175 I CA 1.158 62.461 61.300 0.004 0.000 1.397 175 I CB -0.207 37.752 38.000 -0.069 0.000 1.072 175 I HN 0.238 nan 8.210 nan 0.000 0.417 176 A N 0.414 123.239 122.820 0.008 0.000 1.897 176 A HA -0.158 4.162 4.320 0.000 0.000 0.215 176 A C 2.315 179.935 177.584 0.060 0.000 1.181 176 A CA 1.321 53.369 52.037 0.018 0.000 0.620 176 A CB -0.341 18.661 19.000 0.004 0.000 0.821 176 A HN 0.235 nan 8.150 nan 0.000 0.443 177 K N -0.324 120.130 120.400 0.090 0.000 2.057 177 K HA -0.044 4.276 4.320 0.000 0.000 0.206 177 K C 2.272 179.012 176.600 0.232 0.000 1.050 177 K CA 1.080 57.466 56.287 0.165 0.000 0.935 177 K CB -0.278 32.325 32.500 0.172 0.000 0.715 177 K HN 0.422 nan 8.250 nan 0.000 0.439 178 A N 1.294 124.252 122.820 0.230 0.000 1.933 178 A HA -0.132 4.188 4.320 0.000 0.000 0.218 178 A C 2.293 179.942 177.584 0.108 0.000 1.175 178 A CA 1.801 53.966 52.037 0.212 0.000 0.628 178 A CB -0.653 18.459 19.000 0.186 0.000 0.814 178 A HN 0.362 nan 8.150 nan 0.000 0.444 179 A N -0.445 122.422 122.820 0.078 0.000 1.859 179 A HA -0.164 4.156 4.320 0.000 0.000 0.217 179 A C 2.350 179.951 177.584 0.029 0.000 1.198 179 A CA 2.593 54.656 52.037 0.043 0.000 0.629 179 A CB -1.485 17.533 19.000 0.030 0.000 0.830 179 A HN 0.477 nan 8.150 nan 0.000 0.446 180 T N -1.755 112.825 114.554 0.043 0.000 2.746 180 T HA -0.168 4.182 4.350 0.000 0.000 0.267 180 T C 1.812 176.518 174.700 0.010 0.000 1.039 180 T CA 1.559 63.676 62.100 0.028 0.000 1.142 180 T CB -0.497 68.400 68.868 0.048 0.000 0.866 180 T HN 0.484 nan 8.240 nan 0.000 0.444 181 Y N 2.339 122.536 120.300 -0.172 0.000 2.070 181 Y HA -0.132 4.418 4.550 0.000 0.000 0.280 181 Y C 2.690 178.445 175.900 -0.241 0.000 1.148 181 Y CA 1.202 59.112 58.100 -0.318 0.000 1.125 181 Y CB -0.917 37.102 38.460 -0.735 0.000 0.975 181 Y HN 0.194 nan 8.280 nan 0.000 0.492 182 A N 0.165 122.925 122.820 -0.099 0.000 1.908 182 A HA -0.151 4.169 4.320 0.000 0.000 0.218 182 A C 2.428 179.921 177.584 -0.152 0.000 1.181 182 A CA 2.158 54.109 52.037 -0.143 0.000 0.627 182 A CB -1.557 17.415 19.000 -0.048 0.000 0.818 182 A HN 0.611 nan 8.150 nan 0.000 0.445 183 A N -0.542 122.216 122.820 -0.104 0.000 1.877 183 A HA 0.122 4.442 4.320 0.000 0.000 0.216 183 A C 2.389 179.900 177.584 -0.123 0.000 1.186 183 A CA 1.850 53.827 52.037 -0.100 0.000 0.620 183 A CB -1.410 17.554 19.000 -0.060 0.000 0.822 183 A HN 0.839 nan 8.150 nan 0.000 0.443 184 G N -0.810 107.909 108.800 -0.134 0.000 2.535 184 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 184 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 184 G C 1.275 176.055 174.900 -0.200 0.000 1.122 184 G CA 0.847 45.861 45.100 -0.143 0.000 0.769 184 G HN 0.581 nan 8.290 nan 0.000 0.549 185 K N -0.340 119.904 120.400 -0.260 0.000 2.440 185 K HA 0.334 4.655 4.320 0.000 0.000 0.206 185 K C 1.500 177.990 176.600 -0.183 0.000 1.025 185 K CA 0.288 56.418 56.287 -0.262 0.000 1.135 185 K CB 0.702 32.965 32.500 -0.395 0.000 0.856 185 K HN 0.233 nan 8.250 nan 0.000 0.502 186 G N 1.418 110.125 108.800 -0.155 0.000 2.268 186 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 186 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 186 G C 0.204 175.010 174.900 -0.156 0.000 1.010 186 G CA -0.282 44.737 45.100 -0.135 0.000 0.618 186 G HN 0.176 nan 8.290 nan 0.000 0.516 187 L N 1.696 122.821 121.223 -0.164 0.000 2.514 187 L HA 0.288 4.629 4.340 0.000 0.000 0.280 187 L C 0.808 177.533 176.870 -0.241 0.000 1.223 187 L CA -0.084 54.645 54.840 -0.185 0.000 0.864 187 L CB 0.315 42.296 42.059 -0.130 0.000 1.118 187 L HN 0.033 nan 8.230 nan 0.000 0.494 188 K N 2.512 122.662 120.400 -0.416 0.000 2.174 188 K HA 0.407 4.727 4.320 0.000 0.000 0.275 188 K C -0.477 176.001 176.600 -0.204 0.000 1.015 188 K CA -0.489 55.526 56.287 -0.454 0.000 0.933 188 K CB 2.111 33.979 32.500 -1.052 0.000 1.025 188 K HN 0.362 nan 8.250 nan 0.000 0.463 189 V N 2.886 122.771 119.914 -0.048 0.000 2.459 189 V HA 0.382 4.502 4.120 0.000 0.000 0.295 189 V C -0.922 175.252 176.094 0.133 0.000 1.029 189 V CA -0.701 61.631 62.300 0.053 0.000 0.874 189 V CB 1.444 33.285 31.823 0.031 0.000 0.985 189 V HN 0.696 nan 8.190 nan 0.000 0.438 190 N N 4.027 122.819 118.700 0.154 0.000 2.471 190 N HA 0.915 5.655 4.740 0.000 0.000 0.288 190 N C -0.648 174.925 175.510 0.105 0.000 1.220 190 N CA -0.069 53.057 53.050 0.128 0.000 0.893 190 N CB 2.080 40.634 38.487 0.112 0.000 1.256 190 N HN 1.023 nan 8.380 nan 0.000 0.534 191 A N -0.952 121.917 122.820 0.082 0.000 2.556 191 A HA 0.941 5.261 4.320 0.000 0.000 0.294 191 A C -0.487 177.158 177.584 0.101 0.000 1.091 191 A CA -0.312 51.789 52.037 0.108 0.000 0.704 191 A CB 1.726 20.767 19.000 0.068 0.000 1.300 191 A HN 0.748 nan 8.150 nan 0.000 0.406 192 G N -0.235 108.668 108.800 0.172 0.000 2.489 192 G HA2 0.601 4.562 3.960 0.000 0.000 0.291 192 G HA3 0.601 4.562 3.960 0.000 0.000 0.291 192 G C -1.083 173.967 174.900 0.250 0.000 1.487 192 G CA 0.213 45.387 45.100 0.124 0.000 0.795 192 G HN 2.019 nan 8.290 nan 0.000 0.513 193 H N -0.973 118.127 119.070 0.049 0.000 4.157 193 H HA 0.030 4.586 4.556 0.000 0.000 0.399 193 H C 0.947 176.369 175.328 0.157 0.000 1.043 193 H CA 1.704 57.792 56.048 0.067 0.000 1.239 193 H CB -0.952 28.825 29.762 0.026 0.000 1.414 193 H HN 2.631 nan 8.280 nan 0.000 0.389 194 G N 3.255 112.033 108.800 -0.037 0.000 2.176 194 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 194 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 194 G C 0.437 175.396 174.900 0.099 0.000 0.986 194 G CA 0.130 45.277 45.100 0.078 0.000 0.643 194 G HN 0.520 nan 8.290 nan 0.000 0.522 195 L N 1.699 122.971 121.223 0.082 0.000 2.439 195 L HA 0.627 4.967 4.340 0.000 0.000 0.269 195 L C 1.140 178.006 176.870 -0.007 0.000 1.179 195 L CA 0.480 55.362 54.840 0.070 0.000 0.828 195 L CB 1.047 43.135 42.059 0.050 0.000 1.106 195 L HN 0.448 nan 8.230 nan 0.000 0.467 196 T N -2.590 111.950 114.554 -0.023 0.000 2.838 196 T HA 0.343 4.693 4.350 0.000 0.000 0.292 196 T C 0.663 175.244 174.700 -0.198 0.000 1.113 196 T CA -0.655 61.403 62.100 -0.071 0.000 1.008 196 T CB 0.582 69.495 68.868 0.074 0.000 1.259 196 T HN 0.355 nan 8.240 nan 0.000 0.520 197 Y N -0.074 120.110 120.300 -0.193 0.000 2.538 197 Y HA -0.056 4.495 4.550 0.000 0.000 0.287 197 Y C 2.183 177.773 175.900 -0.516 0.000 1.157 197 Y CA 1.204 59.080 58.100 -0.373 0.000 1.338 197 Y CB -0.494 37.676 38.460 -0.483 0.000 0.970 197 Y HN 0.664 nan 8.280 nan 0.000 0.564 198 H N -1.624 117.528 119.070 0.136 0.000 2.893 198 H HA 0.192 4.748 4.556 0.000 0.000 0.270 198 H C 0.605 175.978 175.328 0.074 0.000 1.095 198 H CA 0.635 56.741 56.048 0.097 0.000 1.186 198 H CB 0.214 30.023 29.762 0.079 0.000 1.562 198 H HN 0.498 nan 8.280 nan 0.000 0.536 199 N N -0.446 118.335 118.700 0.136 0.000 2.118 199 N HA -0.032 4.708 4.740 0.000 0.000 0.226 199 N C 1.030 176.679 175.510 0.232 0.000 1.305 199 N CA -0.025 53.125 53.050 0.167 0.000 0.890 199 N CB -0.259 38.263 38.487 0.060 0.000 1.118 199 N HN -0.030 nan 8.380 nan 0.000 0.511 200 V N 0.668 120.648 119.914 0.110 0.000 2.719 200 V HA -0.047 4.073 4.120 0.000 0.000 0.252 200 V C 2.000 178.128 176.094 0.057 0.000 1.065 200 V CA 1.679 64.017 62.300 0.064 0.000 1.086 200 V CB -0.253 31.543 31.823 -0.045 0.000 0.700 200 V HN 0.306 nan 8.190 nan 0.000 0.467 201 Q N 0.162 120.002 119.800 0.068 0.000 2.050 201 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 201 Q C -0.023 176.002 176.000 0.041 0.000 0.980 201 Q CA 2.113 57.946 55.803 0.049 0.000 0.840 201 Q CB -1.304 27.467 28.738 0.055 0.000 0.898 201 Q HN 0.563 nan 8.270 nan 0.000 0.424 202 P HA -0.129 nan 4.420 nan 0.000 0.218 202 P C 1.089 178.355 177.300 -0.057 0.000 1.149 202 P CA 0.984 64.097 63.100 0.022 0.000 0.817 202 P CB 0.017 31.760 31.700 0.071 0.000 0.785 203 I N -0.384 120.134 120.570 -0.087 0.000 2.286 203 I HA -0.095 4.075 4.170 0.000 0.000 0.245 203 I C 2.186 178.268 176.117 -0.058 0.000 1.104 203 I CA 1.191 62.411 61.300 -0.134 0.000 1.397 203 I CB -1.908 35.999 38.000 -0.154 0.000 1.072 203 I HN -0.098 nan 8.210 nan 0.000 0.417 204 A N 0.814 123.616 122.820 -0.029 0.000 2.019 204 A HA -0.040 4.281 4.320 0.000 0.000 0.219 204 A C 2.467 180.041 177.584 -0.016 0.000 1.164 204 A CA 1.609 53.633 52.037 -0.022 0.000 0.644 204 A CB -0.560 18.429 19.000 -0.018 0.000 0.805 204 A HN 0.397 nan 8.150 nan 0.000 0.449 205 A N -0.275 122.537 122.820 -0.013 0.000 2.066 205 A HA 0.251 4.571 4.320 0.000 0.000 0.218 205 A C 1.008 178.587 177.584 -0.008 0.000 1.157 205 A CA 0.048 52.082 52.037 -0.005 0.000 0.670 205 A CB -0.517 18.484 19.000 0.003 0.000 0.804 205 A HN 0.457 nan 8.150 nan 0.000 0.453 206 L N 1.049 122.262 121.223 -0.018 0.000 2.615 206 L HA 0.046 4.386 4.340 0.000 0.000 0.271 206 L C -1.228 175.641 176.870 -0.002 0.000 1.183 206 L CA -1.121 53.712 54.840 -0.012 0.000 0.933 206 L CB 0.124 42.169 42.059 -0.023 0.000 1.199 206 L HN 0.196 nan 8.230 nan 0.000 0.487 207 P HA -0.120 nan 4.420 nan 0.000 0.223 207 P C 0.791 178.099 177.300 0.015 0.000 1.151 207 P CA 0.995 64.100 63.100 0.008 0.000 0.787 207 P CB 0.358 32.063 31.700 0.008 0.000 0.788 208 E N -1.137 119.071 120.200 0.014 0.000 2.358 208 E HA 0.016 4.366 4.350 0.000 0.000 0.195 208 E C 0.862 177.485 176.600 0.038 0.000 1.010 208 E CA 0.332 56.742 56.400 0.017 0.000 0.856 208 E CB -0.616 29.088 29.700 0.007 0.000 0.795 208 E HN 0.170 nan 8.360 nan 0.000 0.504 209 M N 0.900 120.521 119.600 0.036 0.000 2.260 209 M HA -0.043 4.437 4.480 0.000 0.000 0.348 209 M C 1.184 177.540 176.300 0.092 0.000 1.342 209 M CA 0.904 56.236 55.300 0.053 0.000 1.040 209 M CB 0.155 32.766 32.600 0.018 0.000 1.810 209 M HN 0.198 nan 8.290 nan 0.000 0.453 210 H N 2.027 121.111 119.070 0.024 0.000 2.368 210 H HA 0.263 4.819 4.556 0.000 0.000 0.311 210 H C -0.333 175.008 175.328 0.022 0.000 1.042 210 H CA 0.535 56.609 56.048 0.042 0.000 1.377 210 H CB 0.937 30.759 29.762 0.100 0.000 1.473 210 H HN 0.731 nan 8.280 nan 0.000 0.593 211 E N 0.929 121.133 120.200 0.007 0.000 2.234 211 E HA 0.363 4.713 4.350 0.000 0.000 0.266 211 E C -1.293 175.276 176.600 -0.051 0.000 0.877 211 E CA -0.572 55.764 56.400 -0.106 0.000 0.758 211 E CB 1.966 31.588 29.700 -0.129 0.000 1.170 211 E HN 0.248 nan 8.360 nan 0.000 0.415 212 L N 3.826 125.006 121.223 -0.073 0.000 2.289 212 L HA 0.433 4.773 4.340 0.000 0.000 0.285 212 L C -0.301 176.520 176.870 -0.082 0.000 1.049 212 L CA -0.861 53.945 54.840 -0.057 0.000 0.804 212 L CB 1.105 43.134 42.059 -0.051 0.000 1.195 212 L HN 0.451 nan 8.230 nan 0.000 0.428 213 N N 4.945 123.599 118.700 -0.076 0.000 2.558 213 N HA 0.530 5.271 4.740 0.000 0.000 0.242 213 N C -0.899 174.551 175.510 -0.099 0.000 0.979 213 N CA -0.150 52.837 53.050 -0.105 0.000 0.931 213 N CB 1.624 40.033 38.487 -0.130 0.000 1.122 213 N HN 0.435 nan 8.380 nan 0.000 0.508 214 I N 0.056 120.564 120.570 -0.104 0.000 2.509 214 I HA 0.487 4.657 4.170 0.000 0.000 0.293 214 I C 1.142 177.201 176.117 -0.097 0.000 1.020 214 I CA -0.543 60.697 61.300 -0.100 0.000 1.088 214 I CB 2.384 40.314 38.000 -0.117 0.000 1.267 214 I HN 0.462 nan 8.210 nan 0.000 0.430 215 G N 2.195 110.948 108.800 -0.077 0.000 2.485 215 G HA2 -0.032 3.928 3.960 0.000 0.000 0.192 215 G HA3 -0.032 3.928 3.960 0.000 0.000 0.192 215 G C 1.301 176.224 174.900 0.039 0.000 1.368 215 G CA 0.169 45.235 45.100 -0.056 0.000 0.685 215 G HN 0.666 nan 8.290 nan 0.000 0.608 216 H N 1.263 120.359 119.070 0.042 0.000 2.289 216 H HA -0.182 4.374 4.556 0.000 0.000 0.294 216 H C 2.704 178.078 175.328 0.078 0.000 1.095 216 H CA 2.190 58.337 56.048 0.166 0.000 1.256 216 H CB -0.124 29.705 29.762 0.112 0.000 1.359 216 H HN 0.284 nan 8.280 nan 0.000 0.487 217 A N 1.063 123.888 122.820 0.008 0.000 1.933 217 A HA -0.103 4.217 4.320 0.000 0.000 0.218 217 A C 2.785 180.415 177.584 0.076 0.000 1.175 217 A CA 1.389 53.433 52.037 0.011 0.000 0.628 217 A CB -0.683 18.339 19.000 0.037 0.000 0.814 217 A HN 0.477 nan 8.150 nan 0.000 0.444 218 I N 0.105 120.693 120.570 0.029 0.000 2.179 218 I HA -0.229 3.941 4.170 0.000 0.000 0.242 218 I C 2.113 178.261 176.117 0.053 0.000 1.088 218 I CA 0.989 62.341 61.300 0.087 0.000 1.357 218 I CB -0.361 37.644 38.000 0.009 0.000 1.051 218 I HN 0.252 nan 8.210 nan 0.000 0.409 219 I N 1.023 121.591 120.570 -0.003 0.000 2.252 219 I HA -0.133 4.037 4.170 0.000 0.000 0.245 219 I C 2.784 178.866 176.117 -0.058 0.000 1.102 219 I CA 1.577 62.867 61.300 -0.015 0.000 1.385 219 I CB -2.179 35.833 38.000 0.020 0.000 1.064 219 I HN 0.216 nan 8.210 nan 0.000 0.414 220 G N 0.638 109.353 108.800 -0.142 0.000 2.469 220 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 220 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 220 G C 1.632 176.500 174.900 -0.053 0.000 1.150 220 G CA 1.207 46.224 45.100 -0.138 0.000 0.763 220 G HN 0.390 nan 8.290 nan 0.000 0.561 221 Q N 0.644 120.442 119.800 -0.005 0.000 2.083 221 Q HA 0.221 4.561 4.340 0.000 0.000 0.198 221 Q C 2.676 178.653 176.000 -0.038 0.000 0.969 221 Q CA 1.799 57.578 55.803 -0.040 0.000 0.838 221 Q CB -0.637 28.060 28.738 -0.068 0.000 0.900 221 Q HN 0.357 nan 8.270 nan 0.000 0.436 222 A N 0.065 122.882 122.820 -0.006 0.000 1.883 222 A HA -0.174 4.146 4.320 0.000 0.000 0.217 222 A C 2.215 179.793 177.584 -0.011 0.000 1.186 222 A CA 2.179 54.213 52.037 -0.004 0.000 0.624 222 A CB -1.330 17.678 19.000 0.012 0.000 0.822 222 A HN 0.480 nan 8.150 nan 0.000 0.444 223 V N -2.272 117.634 119.914 -0.014 0.000 2.453 223 V HA -0.331 3.789 4.120 0.000 0.000 0.252 223 V C 2.324 178.409 176.094 -0.015 0.000 1.068 223 V CA 2.134 64.427 62.300 -0.011 0.000 1.070 223 V CB -1.136 30.680 31.823 -0.012 0.000 0.664 223 V HN 0.472 nan 8.190 nan 0.000 0.461 224 M N 1.930 121.515 119.600 -0.025 0.000 2.115 224 M HA -0.012 4.468 4.480 0.000 0.000 0.261 224 M C 2.397 178.679 176.300 -0.030 0.000 1.079 224 M CA 2.480 57.763 55.300 -0.028 0.000 1.143 224 M CB -1.738 30.840 32.600 -0.038 0.000 1.332 224 M HN 0.703 nan 8.290 nan 0.000 0.421 225 T N -2.468 112.062 114.554 -0.039 0.000 3.022 225 T HA 0.470 4.821 4.350 0.000 0.000 0.250 225 T C 0.903 175.588 174.700 -0.026 0.000 1.060 225 T CA 0.436 62.511 62.100 -0.040 0.000 1.013 225 T CB 0.035 68.864 68.868 -0.066 0.000 0.982 225 T HN 0.626 nan 8.240 nan 0.000 0.508 226 G N 0.901 109.691 108.800 -0.017 0.000 2.697 226 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 226 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 226 G C -0.153 174.749 174.900 0.003 0.000 1.179 226 G CA -0.315 44.782 45.100 -0.004 0.000 0.765 226 G HN 0.300 nan 8.290 nan 0.000 0.649 227 L N 2.070 123.302 121.223 0.014 0.000 2.083 227 L HA 0.228 4.568 4.340 0.000 0.000 0.209 227 L C 3.090 179.976 176.870 0.027 0.000 1.083 227 L CA 3.461 58.316 54.840 0.023 0.000 0.752 227 L CB -1.039 41.036 42.059 0.027 0.000 0.899 227 L HN 1.478 nan 8.230 nan 0.000 0.433 228 A N -0.435 122.398 122.820 0.022 0.000 1.859 228 A HA -0.212 4.108 4.320 0.000 0.000 0.217 228 A C 2.451 180.048 177.584 0.021 0.000 1.198 228 A CA 2.293 54.343 52.037 0.022 0.000 0.629 228 A CB -1.305 17.705 19.000 0.016 0.000 0.830 228 A HN 0.532 nan 8.150 nan 0.000 0.446 229 A N -0.598 122.228 122.820 0.011 0.000 1.972 229 A HA 0.200 4.520 4.320 0.000 0.000 0.219 229 A C 2.426 180.022 177.584 0.020 0.000 1.169 229 A CA 2.012 54.052 52.037 0.004 0.000 0.635 229 A CB -0.852 18.137 19.000 -0.018 0.000 0.810 229 A HN 1.112 nan 8.150 nan 0.000 0.446 230 A N -0.799 122.041 122.820 0.034 0.000 2.014 230 A HA 0.139 4.459 4.320 0.000 0.000 0.218 230 A C 2.136 179.833 177.584 0.188 0.000 1.163 230 A CA 1.544 53.641 52.037 0.100 0.000 0.652 230 A CB -0.501 18.558 19.000 0.099 0.000 0.808 230 A HN 0.329 nan 8.150 nan 0.000 0.449 231 V N -0.651 119.321 119.914 0.096 0.000 2.379 231 V HA -0.155 3.965 4.120 0.000 0.000 0.243 231 V C 2.670 178.800 176.094 0.060 0.000 1.035 231 V CA 2.210 64.549 62.300 0.065 0.000 1.035 231 V CB -1.208 30.633 31.823 0.029 0.000 0.673 231 V HN 0.554 nan 8.190 nan 0.000 0.457 232 T N 0.351 114.936 114.554 0.051 0.000 2.597 232 T HA -0.277 4.074 4.350 0.000 0.000 0.267 232 T C 1.617 176.357 174.700 0.066 0.000 1.053 232 T CA 2.138 64.264 62.100 0.043 0.000 1.165 232 T CB -0.497 68.388 68.868 0.029 0.000 0.863 232 T HN 0.452 nan 8.240 nan 0.000 0.427 233 D N 0.409 120.872 120.400 0.105 0.000 2.149 233 D HA -0.070 4.570 4.640 0.000 0.000 0.198 233 D C 1.961 178.387 176.300 0.210 0.000 0.990 233 D CA 0.909 54.997 54.000 0.147 0.000 0.839 233 D CB -0.391 40.489 40.800 0.132 0.000 0.948 233 D HN 0.265 nan 8.370 nan 0.000 0.460 234 M N 0.478 120.210 119.600 0.219 0.000 2.156 234 M HA -0.078 4.402 4.480 0.000 0.000 0.264 234 M C 1.784 178.071 176.300 -0.023 0.000 1.067 234 M CA 1.503 56.801 55.300 -0.003 0.000 1.131 234 M CB -0.075 32.402 32.600 -0.205 0.000 1.368 234 M HN -0.266 nan 8.290 nan 0.000 0.416 235 K N -0.388 120.011 120.400 -0.002 0.000 2.063 235 K HA -0.084 4.237 4.320 0.000 0.000 0.208 235 K C 1.685 178.284 176.600 -0.001 0.000 1.048 235 K CA 1.765 58.045 56.287 -0.012 0.000 0.928 235 K CB -0.786 31.711 32.500 -0.005 0.000 0.713 235 K HN 0.303 nan 8.250 nan 0.000 0.442 236 V N 0.969 120.894 119.914 0.018 0.000 2.255 236 V HA -0.275 3.845 4.120 0.000 0.000 0.247 236 V C 2.244 178.351 176.094 0.021 0.000 1.051 236 V CA 1.987 64.300 62.300 0.022 0.000 1.018 236 V CB -0.419 31.425 31.823 0.034 0.000 0.641 236 V HN 0.313 nan 8.190 nan 0.000 0.445 237 L N -1.277 119.963 121.223 0.028 0.000 2.043 237 L HA -0.288 4.052 4.340 0.000 0.000 0.212 237 L C 2.518 179.388 176.870 0.000 0.000 1.075 237 L CA 1.912 56.764 54.840 0.019 0.000 0.752 237 L CB -0.536 41.531 42.059 0.014 0.000 0.891 237 L HN 0.340 nan 8.230 nan 0.000 0.432 238 M N -0.968 118.622 119.600 -0.016 0.000 2.077 238 M HA -0.188 4.292 4.480 0.000 0.000 0.261 238 M C 2.482 178.774 176.300 -0.014 0.000 1.070 238 M CA 1.745 57.031 55.300 -0.023 0.000 1.125 238 M CB -0.381 32.194 32.600 -0.041 0.000 1.339 238 M HN 0.069 nan 8.290 nan 0.000 0.409 239 R N 0.049 120.543 120.500 -0.009 0.000 2.091 239 R HA -0.131 4.209 4.340 0.000 0.000 0.238 239 R C 2.154 178.455 176.300 0.002 0.000 1.136 239 R CA 1.160 57.257 56.100 -0.005 0.000 0.959 239 R CB -0.311 29.987 30.300 -0.002 0.000 0.856 239 R HN 0.324 nan 8.270 nan 0.000 0.437 240 E N 0.307 120.511 120.200 0.007 0.000 2.153 240 E HA -0.127 4.224 4.350 0.000 0.000 0.194 240 E C 1.825 178.433 176.600 0.014 0.000 0.988 240 E CA 1.207 57.615 56.400 0.013 0.000 0.811 240 E CB -0.087 29.625 29.700 0.020 0.000 0.746 240 E HN 0.358 nan 8.360 nan 0.000 0.466 241 A N 0.886 123.712 122.820 0.011 0.000 2.119 241 A HA -0.081 4.239 4.320 0.000 0.000 0.217 241 A C 2.023 179.613 177.584 0.008 0.000 1.153 241 A CA 0.716 52.761 52.037 0.013 0.000 0.692 241 A CB -0.037 18.969 19.000 0.010 0.000 0.799 241 A HN -0.036 nan 8.150 nan 0.000 0.458 242 R N -0.538 119.964 120.500 0.004 0.000 2.140 242 R HA 0.159 4.500 4.340 0.000 0.000 0.213 242 R C 1.265 177.569 176.300 0.006 0.000 1.059 242 R CA 0.253 56.354 56.100 0.003 0.000 1.000 242 R CB -0.458 29.841 30.300 -0.002 0.000 0.910 242 R HN 0.515 nan 8.270 nan 0.000 0.455 243 R N 0.000 120.504 120.500 0.007 0.000 2.786 243 R HA 0.000 4.340 4.340 0.000 0.000 0.208 243 R CA 0.000 56.105 56.100 0.008 0.000 0.921 243 R CB 0.000 30.305 30.300 0.009 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535