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 3ggg_1_D DATA FIRST_RESID 18 DATA SEQUENCE MKNIIKILKS LSMQNVLIVG VGFMGGSFAK SLRRSGFKGK IYGYDINPES DATA SEQUENCE ISKAVDLGII DEGTTSIAKV EDFSPDFVML SSPVRTFREI AKKLSYILSE DATA SEQUENCE DATVTDQGSV KGKLVYDLEN ILGKRFVGGH PIAGTEKSGV EYSLDNLYEG DATA SEQUENCE KKVILTPTKK TDKKRLKLVK RVWEDVGGVV EYMSPELHDY VFGVVSHLPH DATA SEQUENCE AVAFALVDTL IHMSTPEVDL FKYPGGGFKD FTRIAKSDPI MWRDIFLENK DATA SEQUENCE ENVMKAIEGF EKSLNHLKEL IVREAEEELV EYLKEVKIKR MEI 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.299 176.300 -0.001 0.000 1.140 18 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 18 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 19 K N 1.932 122.331 120.400 -0.001 0.000 2.439 19 K HA 0.096 4.454 4.320 0.063 0.000 0.197 19 K C 1.259 177.858 176.600 -0.001 0.000 1.041 19 K CA 2.194 58.481 56.287 -0.000 0.000 0.970 19 K CB -0.932 31.568 32.500 0.001 0.000 0.773 19 K HN 0.859 nan 8.250 nan 0.000 0.479 20 N N 0.874 119.573 118.700 -0.002 0.000 2.520 20 N HA -0.090 4.687 4.740 0.063 0.000 0.185 20 N C 1.156 176.664 175.510 -0.004 0.000 1.068 20 N CA 1.035 54.083 53.050 -0.003 0.000 0.911 20 N CB -0.482 38.003 38.487 -0.005 0.000 0.961 20 N HN 0.391 nan 8.380 nan 0.000 0.446 21 I N -1.799 118.769 120.570 -0.003 0.000 3.492 21 I HA -0.019 4.188 4.170 0.063 0.000 0.305 21 I C 0.668 176.784 176.117 -0.002 0.000 1.256 21 I CA 0.403 61.701 61.300 -0.003 0.000 1.244 21 I CB -0.420 37.579 38.000 -0.002 0.000 1.001 21 I HN -0.051 nan 8.210 nan 0.000 0.536 22 I N 1.886 122.455 120.570 -0.001 0.000 2.335 22 I HA -0.284 3.923 4.170 0.063 0.000 0.251 22 I C 2.597 178.713 176.117 -0.002 0.000 1.129 22 I CA 1.558 62.858 61.300 0.000 0.000 1.402 22 I CB -0.694 37.306 38.000 0.001 0.000 1.069 22 I HN 0.392 nan 8.210 nan 0.000 0.424 23 K N 0.536 120.933 120.400 -0.005 0.000 2.026 23 K HA -0.235 4.122 4.320 0.063 0.000 0.208 23 K C 2.269 178.863 176.600 -0.010 0.000 1.048 23 K CA 1.792 58.074 56.287 -0.009 0.000 0.929 23 K CB -0.307 32.185 32.500 -0.012 0.000 0.713 23 K HN 0.215 nan 8.250 nan 0.000 0.439 24 I N 1.298 121.863 120.570 -0.009 0.000 2.142 24 I HA -0.272 3.935 4.170 0.063 0.000 0.240 24 I C 1.777 177.893 176.117 -0.003 0.000 1.078 24 I CA 1.128 62.423 61.300 -0.009 0.000 1.343 24 I CB -0.313 37.683 38.000 -0.008 0.000 1.046 24 I HN 0.157 nan 8.210 nan 0.000 0.405 25 L N 0.839 122.062 121.223 0.001 0.000 2.034 25 L HA -0.318 4.059 4.340 0.063 0.000 0.217 25 L C 2.518 179.392 176.870 0.007 0.000 1.077 25 L CA 1.890 56.733 54.840 0.006 0.000 0.769 25 L CB -1.703 40.360 42.059 0.007 0.000 0.890 25 L HN 0.354 nan 8.230 nan 0.000 0.435 26 K N -1.182 119.220 120.400 0.003 0.000 2.032 26 K HA -0.163 4.194 4.320 0.063 0.000 0.209 26 K C 2.337 178.943 176.600 0.009 0.000 1.048 26 K CA 1.668 57.957 56.287 0.003 0.000 0.927 26 K CB -0.066 32.433 32.500 -0.002 0.000 0.712 26 K HN 0.174 nan 8.250 nan 0.000 0.441 27 S N 0.451 116.151 115.700 0.000 0.000 2.402 27 S HA -0.054 4.454 4.470 0.063 0.000 0.229 27 S C 1.527 176.133 174.600 0.010 0.000 1.021 27 S CA 0.730 58.926 58.200 -0.006 0.000 0.974 27 S CB 0.022 63.202 63.200 -0.032 0.000 0.800 27 S HN 0.127 nan 8.310 nan 0.000 0.484 28 L N 1.715 122.946 121.223 0.013 0.000 2.418 28 L HA 0.131 4.508 4.340 0.063 0.000 0.218 28 L C 2.415 179.308 176.870 0.039 0.000 1.125 28 L CA 1.071 55.925 54.840 0.023 0.000 0.835 28 L CB -1.038 41.030 42.059 0.016 0.000 0.953 28 L HN 0.402 nan 8.230 nan 0.000 0.454 29 S N -1.250 114.472 115.700 0.036 0.000 2.447 29 S HA -0.069 4.438 4.470 0.063 0.000 0.233 29 S C 0.893 175.528 174.600 0.058 0.000 1.006 29 S CA 0.316 58.540 58.200 0.040 0.000 0.957 29 S CB -0.121 63.092 63.200 0.022 0.000 0.773 29 S HN 0.377 nan 8.310 nan 0.000 0.507 30 M N 0.407 120.050 119.600 0.072 0.000 2.310 30 M HA 0.295 4.813 4.480 0.063 0.000 0.242 30 M C -1.094 175.341 176.300 0.225 0.000 1.000 30 M CA -0.207 55.148 55.300 0.091 0.000 0.970 30 M CB 1.419 33.953 32.600 -0.109 0.000 2.191 30 M HN 0.059 nan 8.290 nan 0.000 0.470 31 Q N 1.576 121.507 119.800 0.217 0.000 2.313 31 Q HA 0.346 4.724 4.340 0.063 0.000 0.263 31 Q C -0.598 175.544 176.000 0.237 0.000 0.820 31 Q CA 0.074 55.995 55.803 0.198 0.000 0.974 31 Q CB 1.200 29.999 28.738 0.101 0.000 1.156 31 Q HN 0.606 nan 8.270 nan 0.000 0.517 32 N N 0.599 119.450 118.700 0.252 0.000 2.519 32 N HA 0.312 5.089 4.740 0.063 0.000 0.286 32 N C -1.527 174.150 175.510 0.278 0.000 1.079 32 N CA -0.065 53.145 53.050 0.267 0.000 0.878 32 N CB 2.608 41.296 38.487 0.335 0.000 1.375 32 N HN -0.159 nan 8.380 nan 0.000 0.514 33 V N 2.338 122.388 119.914 0.227 0.000 2.513 33 V HA 0.462 4.620 4.120 0.063 0.000 0.299 33 V C -0.401 175.829 176.094 0.226 0.000 1.035 33 V CA -0.810 61.613 62.300 0.204 0.000 0.889 33 V CB 2.059 33.888 31.823 0.011 0.000 0.988 33 V HN 0.449 nan 8.190 nan 0.000 0.440 34 L N 6.405 127.771 121.223 0.238 0.000 2.325 34 L HA 0.601 4.978 4.340 0.063 0.000 0.281 34 L C -0.625 176.350 176.870 0.176 0.000 1.004 34 L CA -0.087 54.892 54.840 0.232 0.000 0.823 34 L CB 1.305 43.495 42.059 0.219 0.000 1.236 34 L HN 0.398 nan 8.230 nan 0.000 0.415 35 I N 6.660 127.338 120.570 0.181 0.000 2.312 35 I HA 0.224 4.432 4.170 0.063 0.000 0.291 35 I C -0.098 176.123 176.117 0.172 0.000 1.031 35 I CA -0.353 61.041 61.300 0.156 0.000 1.293 35 I CB 1.129 39.222 38.000 0.154 0.000 1.403 35 I HN 0.241 nan 8.210 nan 0.000 0.484 36 V N 5.614 125.608 119.914 0.135 0.000 2.364 36 V HA 0.641 4.799 4.120 0.063 0.000 0.272 36 V C 0.681 176.856 176.094 0.135 0.000 1.036 36 V CA -0.267 62.147 62.300 0.191 0.000 0.880 36 V CB 0.835 32.746 31.823 0.145 0.000 0.991 36 V HN 1.062 nan 8.190 nan 0.000 0.460 37 G N 4.022 112.885 108.800 0.104 0.000 2.858 37 G HA2 -0.124 3.873 3.960 0.063 0.000 0.266 37 G HA3 -0.124 3.873 3.960 0.063 0.000 0.266 37 G C -0.558 174.397 174.900 0.092 0.000 1.023 37 G CA -0.387 44.763 45.100 0.084 0.000 1.172 37 G HN 0.806 nan 8.290 nan 0.000 0.523 38 V N 2.608 122.562 119.914 0.066 0.000 2.125 38 V HA 0.619 4.776 4.120 0.063 0.000 0.263 38 V C 1.389 177.536 176.094 0.089 0.000 1.365 38 V CA 0.727 63.075 62.300 0.080 0.000 1.276 38 V CB 0.044 31.907 31.823 0.067 0.000 1.350 38 V HN 1.064 nan 8.190 nan 0.000 0.487 39 G N 0.181 109.051 108.800 0.118 0.000 3.039 39 G HA2 0.339 4.336 3.960 0.063 0.000 0.159 39 G HA3 0.339 4.336 3.960 0.063 0.000 0.159 39 G C 0.354 175.374 174.900 0.200 0.000 1.284 39 G CA -0.391 44.803 45.100 0.155 0.000 0.996 39 G HN 0.291 nan 8.290 nan 0.000 0.592 40 F N 0.060 120.076 119.950 0.111 0.000 2.102 40 F HA -0.011 4.555 4.527 0.065 0.000 0.298 40 F C 2.535 178.417 175.800 0.138 0.000 1.105 40 F CA 1.866 59.938 58.000 0.121 0.000 1.239 40 F CB 0.085 39.147 39.000 0.103 0.000 0.991 40 F HN 0.021 nan 8.300 nan 0.000 0.474 41 M N 0.300 120.016 119.600 0.194 0.000 2.216 41 M HA 0.097 4.615 4.480 0.063 0.000 0.264 41 M C 2.635 179.047 176.300 0.187 0.000 1.080 41 M CA 1.316 56.705 55.300 0.148 0.000 1.153 41 M CB -2.219 30.561 32.600 0.300 0.000 1.356 41 M HN 0.279 nan 8.290 nan 0.000 0.432 42 G N 0.176 109.085 108.800 0.181 0.000 2.476 42 G HA2 -0.210 3.787 3.960 0.063 0.000 0.218 42 G HA3 -0.210 3.787 3.960 0.063 0.000 0.218 42 G C 1.548 176.546 174.900 0.162 0.000 1.164 42 G CA 1.305 46.513 45.100 0.180 0.000 0.768 42 G HN 0.553 nan 8.290 nan 0.000 0.560 43 G N 0.072 108.921 108.800 0.082 0.000 2.421 43 G HA2 -0.036 3.962 3.960 0.063 0.000 0.217 43 G HA3 -0.036 3.962 3.960 0.063 0.000 0.217 43 G C 2.112 177.000 174.900 -0.020 0.000 1.143 43 G CA 1.322 46.439 45.100 0.029 0.000 0.784 43 G HN 0.431 nan 8.290 nan 0.000 0.541 44 S N 0.258 115.893 115.700 -0.108 0.000 2.368 44 S HA -0.066 4.441 4.470 0.063 0.000 0.224 44 S C 1.870 176.588 174.600 0.196 0.000 1.029 44 S CA 0.887 59.006 58.200 -0.135 0.000 0.988 44 S CB -0.344 62.575 63.200 -0.468 0.000 0.838 44 S HN 0.388 nan 8.310 nan 0.000 0.462 45 F N 2.724 122.809 119.950 0.225 0.000 2.075 45 F HA -0.107 4.458 4.527 0.062 0.000 0.297 45 F C 2.378 178.173 175.800 -0.007 0.000 1.113 45 F CA 1.052 59.146 58.000 0.158 0.000 1.218 45 F CB -0.903 38.097 39.000 0.001 0.000 0.984 45 F HN 0.170 nan 8.300 nan 0.000 0.472 46 A N 0.317 123.123 122.820 -0.024 0.000 1.892 46 A HA -0.265 4.093 4.320 0.063 0.000 0.218 46 A C 2.306 179.780 177.584 -0.185 0.000 1.188 46 A CA 2.200 54.154 52.037 -0.140 0.000 0.631 46 A CB -0.805 18.184 19.000 -0.018 0.000 0.822 46 A HN 0.483 nan 8.150 nan 0.000 0.447 47 K N -0.373 119.961 120.400 -0.110 0.000 2.025 47 K HA -0.070 4.288 4.320 0.063 0.000 0.207 47 K C 2.427 178.957 176.600 -0.116 0.000 1.049 47 K CA 1.495 57.727 56.287 -0.093 0.000 0.933 47 K CB -0.218 32.244 32.500 -0.063 0.000 0.714 47 K HN 0.471 nan 8.250 nan 0.000 0.438 48 S N 1.616 117.248 115.700 -0.113 0.000 2.368 48 S HA -0.146 4.361 4.470 0.063 0.000 0.225 48 S C 1.818 176.268 174.600 -0.250 0.000 1.030 48 S CA 0.899 59.040 58.200 -0.099 0.000 0.999 48 S CB -0.285 62.970 63.200 0.091 0.000 0.844 48 S HN 0.153 nan 8.310 nan 0.000 0.459 49 L N 2.102 123.012 121.223 -0.523 0.000 1.971 49 L HA -0.115 4.262 4.340 0.063 0.000 0.215 49 L C 2.352 179.090 176.870 -0.221 0.000 1.072 49 L CA 1.857 56.351 54.840 -0.577 0.000 0.758 49 L CB -0.737 40.764 42.059 -0.929 0.000 0.889 49 L HN 0.132 nan 8.230 nan 0.000 0.433 50 R N -1.046 119.372 120.500 -0.138 0.000 2.094 50 R HA -0.171 4.207 4.340 0.063 0.000 0.239 50 R C 2.541 178.811 176.300 -0.050 0.000 1.137 50 R CA 1.733 57.810 56.100 -0.038 0.000 0.943 50 R CB -0.303 29.969 30.300 -0.047 0.000 0.850 50 R HN 0.279 nan 8.270 nan 0.000 0.433 51 R N 0.097 120.557 120.500 -0.068 0.000 2.159 51 R HA -0.090 4.287 4.340 0.063 0.000 0.237 51 R C 1.832 178.107 176.300 -0.042 0.000 1.131 51 R CA 1.587 57.658 56.100 -0.048 0.000 0.982 51 R CB -0.170 30.107 30.300 -0.039 0.000 0.868 51 R HN 0.310 nan 8.270 nan 0.000 0.453 52 S N -0.992 114.674 115.700 -0.057 0.000 2.720 52 S HA 0.054 4.561 4.470 0.063 0.000 0.222 52 S C 1.036 175.620 174.600 -0.026 0.000 0.958 52 S CA 0.595 58.768 58.200 -0.045 0.000 0.943 52 S CB 0.286 63.442 63.200 -0.073 0.000 0.779 52 S HN 0.479 nan 8.310 nan 0.000 0.526 53 G N 0.712 109.498 108.800 -0.022 0.000 2.149 53 G HA2 -0.274 3.724 3.960 0.063 0.000 0.235 53 G HA3 -0.274 3.724 3.960 0.063 0.000 0.235 53 G C -0.265 174.628 174.900 -0.011 0.000 1.018 53 G CA -0.023 45.061 45.100 -0.027 0.000 0.728 53 G HN 0.703 nan 8.290 nan 0.000 0.508 54 F N 0.590 120.452 119.950 -0.147 0.000 2.467 54 F HA 0.642 5.207 4.527 0.063 0.000 0.362 54 F C 1.100 176.813 175.800 -0.144 0.000 1.090 54 F CA -0.539 57.363 58.000 -0.163 0.000 1.202 54 F CB 1.060 39.928 39.000 -0.221 0.000 1.113 54 F HN -0.097 nan 8.300 nan 0.000 0.541 55 K N 4.014 123.865 120.400 -0.915 0.000 2.358 55 K HA 0.304 4.662 4.320 0.063 0.000 0.200 55 K C 0.954 177.066 176.600 -0.812 0.000 1.030 55 K CA 0.217 56.109 56.287 -0.657 0.000 1.097 55 K CB 0.427 32.700 32.500 -0.379 0.000 0.862 55 K HN 0.761 nan 8.250 nan 0.000 0.534 56 G N 0.211 108.071 108.800 -1.567 0.000 2.494 56 G HA2 0.130 4.128 3.960 0.063 0.000 0.270 56 G HA3 0.130 4.128 3.960 0.063 0.000 0.270 56 G C -0.596 174.029 174.900 -0.459 0.000 1.423 56 G CA -0.500 44.068 45.100 -0.888 0.000 1.055 56 G HN -0.076 nan 8.290 nan 0.000 0.536 57 K N -0.009 120.275 120.400 -0.194 0.000 2.172 57 K HA 0.396 4.754 4.320 0.063 0.000 0.276 57 K C -0.544 175.921 176.600 -0.226 0.000 1.013 57 K CA -0.152 55.939 56.287 -0.326 0.000 0.913 57 K CB 1.721 33.870 32.500 -0.585 0.000 1.055 57 K HN 0.284 nan 8.250 nan 0.000 0.461 58 I N 4.054 124.433 120.570 -0.318 0.000 2.355 58 I HA 0.229 4.436 4.170 0.063 0.000 0.288 58 I C -0.653 175.232 176.117 -0.387 0.000 0.999 58 I CA -0.908 60.264 61.300 -0.214 0.000 1.163 58 I CB 0.560 38.526 38.000 -0.057 0.000 1.316 58 I HN 0.347 nan 8.210 nan 0.000 0.454 59 Y N 3.720 123.943 120.300 -0.128 0.000 2.419 59 Y HA 0.746 5.333 4.550 0.062 0.000 0.328 59 Y C 0.811 176.668 175.900 -0.071 0.000 1.162 59 Y CA -0.939 56.984 58.100 -0.295 0.000 1.174 59 Y CB 1.808 39.864 38.460 -0.675 0.000 1.228 59 Y HN 0.516 nan 8.280 nan 0.000 0.473 60 G N 0.551 109.443 108.800 0.153 0.000 2.448 60 G HA2 0.474 4.471 3.960 0.063 0.000 0.324 60 G HA3 0.474 4.471 3.960 0.063 0.000 0.324 60 G C -2.442 172.659 174.900 0.335 0.000 1.203 60 G CA -0.597 44.624 45.100 0.202 0.000 0.954 60 G HN 0.514 nan 8.290 nan 0.000 0.480 61 Y N 1.237 121.638 120.300 0.168 0.000 2.406 61 Y HA 0.661 5.249 4.550 0.063 0.000 0.340 61 Y C -1.284 174.682 175.900 0.109 0.000 0.975 61 Y CA -1.162 57.030 58.100 0.154 0.000 1.056 61 Y CB 2.347 40.893 38.460 0.143 0.000 1.210 61 Y HN 0.533 nan 8.280 nan 0.000 0.448 62 D N 5.080 125.032 120.400 -0.748 0.000 2.654 62 D HA 0.198 4.876 4.640 0.063 0.000 0.231 62 D C 0.486 176.442 176.300 -0.572 0.000 1.239 62 D CA -0.367 53.299 54.000 -0.556 0.000 0.790 62 D CB 1.833 42.524 40.800 -0.181 0.000 1.480 62 D HN 0.756 nan 8.370 nan 0.000 0.442 63 I N -0.124 120.228 120.570 -0.364 0.000 2.928 63 I HA 0.168 4.376 4.170 0.063 0.000 0.266 63 I C 0.588 176.650 176.117 -0.091 0.000 1.234 63 I CA 0.259 61.450 61.300 -0.181 0.000 1.483 63 I CB -0.090 37.857 38.000 -0.088 0.000 1.097 63 I HN 0.089 nan 8.210 nan 0.000 0.455 64 N N 2.805 121.455 118.700 -0.082 0.000 2.457 64 N HA 0.263 5.041 4.740 0.063 0.000 0.250 64 N C -1.715 173.781 175.510 -0.022 0.000 0.982 64 N CA -1.834 51.196 53.050 -0.033 0.000 0.941 64 N CB 1.417 39.894 38.487 -0.016 0.000 1.120 64 N HN -0.070 nan 8.380 nan 0.000 0.505 65 P HA -0.113 nan 4.420 nan 0.000 0.225 65 P C 0.359 177.670 177.300 0.020 0.000 1.148 65 P CA 1.106 64.214 63.100 0.013 0.000 0.779 65 P CB 0.387 32.098 31.700 0.019 0.000 0.780 66 E N -0.292 119.919 120.200 0.017 0.000 2.158 66 E HA -0.045 4.343 4.350 0.063 0.000 0.191 66 E C 2.146 178.763 176.600 0.028 0.000 0.982 66 E CA 0.630 57.044 56.400 0.024 0.000 0.823 66 E CB -0.156 29.559 29.700 0.025 0.000 0.766 66 E HN 0.195 nan 8.360 nan 0.000 0.468 67 S N 1.053 116.768 115.700 0.025 0.000 2.353 67 S HA -0.161 4.346 4.470 0.063 0.000 0.222 67 S C 1.966 176.587 174.600 0.034 0.000 1.035 67 S CA 0.879 59.098 58.200 0.032 0.000 1.025 67 S CB -0.116 63.096 63.200 0.020 0.000 0.902 67 S HN 0.192 nan 8.310 nan 0.000 0.440 68 I N 1.705 122.293 120.570 0.030 0.000 2.163 68 I HA -0.131 4.077 4.170 0.063 0.000 0.243 68 I C 2.462 178.604 176.117 0.042 0.000 1.085 68 I CA 1.253 62.581 61.300 0.046 0.000 1.347 68 I CB -1.836 36.202 38.000 0.063 0.000 1.044 68 I HN 0.198 nan 8.210 nan 0.000 0.408 69 S N 0.857 116.579 115.700 0.036 0.000 2.359 69 S HA -0.224 4.283 4.470 0.063 0.000 0.223 69 S C 1.964 176.578 174.600 0.024 0.000 1.039 69 S CA 1.595 59.814 58.200 0.031 0.000 1.042 69 S CB -0.223 62.993 63.200 0.027 0.000 0.915 69 S HN 0.437 nan 8.310 nan 0.000 0.439 70 K N 1.202 121.616 120.400 0.023 0.000 2.057 70 K HA -0.006 4.352 4.320 0.063 0.000 0.207 70 K C 2.374 178.981 176.600 0.012 0.000 1.049 70 K CA 1.222 57.518 56.287 0.016 0.000 0.931 70 K CB -0.313 32.200 32.500 0.021 0.000 0.714 70 K HN 0.341 nan 8.250 nan 0.000 0.440 71 A N 0.913 123.745 122.820 0.020 0.000 1.930 71 A HA -0.093 4.264 4.320 0.063 0.000 0.217 71 A C 2.368 179.957 177.584 0.007 0.000 1.175 71 A CA 1.203 53.250 52.037 0.016 0.000 0.627 71 A CB -0.552 18.465 19.000 0.028 0.000 0.815 71 A HN 0.061 nan 8.150 nan 0.000 0.443 72 V N 1.793 121.716 119.914 0.014 0.000 2.295 72 V HA -0.265 3.893 4.120 0.063 0.000 0.246 72 V C 2.278 178.372 176.094 -0.000 0.000 1.049 72 V CA 2.411 64.716 62.300 0.008 0.000 1.024 72 V CB -1.012 30.824 31.823 0.021 0.000 0.648 72 V HN 0.842 nan 8.190 nan 0.000 0.447 73 D N 0.146 120.547 120.400 0.002 0.000 2.224 73 D HA -0.144 4.534 4.640 0.063 0.000 0.205 73 D C 1.808 178.101 176.300 -0.012 0.000 0.965 73 D CA 0.923 54.921 54.000 -0.003 0.000 0.852 73 D CB -0.577 40.222 40.800 -0.000 0.000 0.947 73 D HN 0.409 nan 8.370 nan 0.000 0.494 74 L N -0.345 120.870 121.223 -0.014 0.000 2.551 74 L HA 0.167 4.545 4.340 0.063 0.000 0.228 74 L C 1.606 178.461 176.870 -0.025 0.000 1.153 74 L CA 0.634 55.461 54.840 -0.022 0.000 0.851 74 L CB -0.486 41.558 42.059 -0.025 0.000 0.959 74 L HN 0.364 nan 8.230 nan 0.000 0.451 75 G N 0.058 108.844 108.800 -0.023 0.000 2.143 75 G HA2 -0.299 3.698 3.960 0.063 0.000 0.248 75 G HA3 -0.299 3.698 3.960 0.063 0.000 0.248 75 G C 0.737 175.616 174.900 -0.036 0.000 0.991 75 G CA 0.488 45.569 45.100 -0.031 0.000 0.689 75 G HN 0.399 nan 8.290 nan 0.000 0.522 76 I N 0.278 120.831 120.570 -0.029 0.000 2.480 76 I HA 0.243 4.450 4.170 0.063 0.000 0.251 76 I C 1.671 177.769 176.117 -0.032 0.000 1.124 76 I CA 1.103 62.386 61.300 -0.029 0.000 1.444 76 I CB -0.055 37.936 38.000 -0.015 0.000 1.098 76 I HN 0.517 nan 8.210 nan 0.000 0.428 77 I N -3.147 117.406 120.570 -0.029 0.000 3.002 77 I HA 0.383 4.591 4.170 0.063 0.000 0.310 77 I C -0.171 175.905 176.117 -0.068 0.000 1.087 77 I CA -0.700 60.570 61.300 -0.050 0.000 1.017 77 I CB 2.119 40.109 38.000 -0.017 0.000 1.226 77 I HN -0.162 nan 8.210 nan 0.000 0.443 78 D N 1.642 121.965 120.400 -0.129 0.000 2.240 78 D HA 0.037 4.714 4.640 0.063 0.000 0.206 78 D C 0.141 176.409 176.300 -0.052 0.000 0.963 78 D CA 1.079 55.007 54.000 -0.120 0.000 0.863 78 D CB 0.557 41.228 40.800 -0.215 0.000 0.973 78 D HN 0.789 nan 8.370 nan 0.000 0.501 79 E N -0.952 119.226 120.200 -0.038 0.000 2.429 79 E HA 0.603 4.991 4.350 0.063 0.000 0.280 79 E C -0.713 175.917 176.600 0.050 0.000 1.068 79 E CA -1.166 55.263 56.400 0.049 0.000 0.837 79 E CB 1.716 31.489 29.700 0.122 0.000 1.357 79 E HN -0.036 nan 8.360 nan 0.000 0.455 80 G N -0.375 108.520 108.800 0.159 0.000 2.721 80 G HA2 0.642 4.640 3.960 0.063 0.000 0.296 80 G HA3 0.642 4.640 3.960 0.063 0.000 0.296 80 G C -1.426 173.704 174.900 0.382 0.000 1.383 80 G CA -0.021 45.235 45.100 0.260 0.000 0.788 80 G HN 0.560 nan 8.290 nan 0.000 0.500 81 T N -2.302 112.484 114.554 0.387 0.000 2.821 81 T HA 0.548 4.935 4.350 0.063 0.000 0.306 81 T C 0.904 175.747 174.700 0.238 0.000 1.313 81 T CA 0.664 62.935 62.100 0.285 0.000 1.012 81 T CB 1.410 70.421 68.868 0.239 0.000 1.298 81 T HN 1.184 nan 8.240 nan 0.000 0.502 82 T N -0.401 114.247 114.554 0.157 0.000 3.040 82 T HA 0.304 4.692 4.350 0.063 0.000 0.250 82 T C 0.460 175.311 174.700 0.252 0.000 1.058 82 T CA -0.178 61.988 62.100 0.111 0.000 0.988 82 T CB 0.057 68.945 68.868 0.033 0.000 0.993 82 T HN 0.369 nan 8.240 nan 0.000 0.519 83 S N 1.802 117.636 115.700 0.222 0.000 2.430 83 S HA 0.414 4.921 4.470 0.063 0.000 0.289 83 S C 0.949 175.608 174.600 0.099 0.000 1.143 83 S CA -0.725 57.564 58.200 0.149 0.000 1.067 83 S CB 1.157 64.381 63.200 0.041 0.000 0.964 83 S HN 0.226 nan 8.310 nan 0.000 0.485 84 I N 4.282 124.875 120.570 0.039 0.000 2.208 84 I HA -0.195 4.012 4.170 0.063 0.000 0.245 84 I C 2.236 178.209 176.117 -0.239 0.000 1.097 84 I CA 1.563 62.684 61.300 -0.298 0.000 1.363 84 I CB -0.639 37.219 38.000 -0.236 0.000 1.051 84 I HN 0.753 nan 8.210 nan 0.000 0.413 85 A N -0.395 122.345 122.820 -0.134 0.000 2.070 85 A HA -0.217 4.141 4.320 0.063 0.000 0.220 85 A C 2.272 179.749 177.584 -0.178 0.000 1.159 85 A CA 1.549 53.507 52.037 -0.132 0.000 0.656 85 A CB -0.657 18.292 19.000 -0.085 0.000 0.800 85 A HN 0.496 nan 8.150 nan 0.000 0.453 86 K N -0.560 119.719 120.400 -0.203 0.000 2.366 86 K HA 0.058 4.416 4.320 0.063 0.000 0.198 86 K C 1.632 177.888 176.600 -0.575 0.000 1.044 86 K CA 0.681 56.778 56.287 -0.316 0.000 0.973 86 K CB -0.099 32.248 32.500 -0.256 0.000 0.767 86 K HN 0.305 nan 8.250 nan 0.000 0.475 87 V N 1.801 121.425 119.914 -0.483 0.000 2.324 87 V HA -0.300 3.857 4.120 0.063 0.000 0.250 87 V C 2.194 178.010 176.094 -0.464 0.000 1.060 87 V CA 1.838 63.826 62.300 -0.520 0.000 1.042 87 V CB -0.382 31.259 31.823 -0.303 0.000 0.650 87 V HN 0.417 nan 8.190 nan 0.000 0.450 88 E N -0.107 119.910 120.200 -0.306 0.000 2.169 88 E HA -0.330 4.058 4.350 0.063 0.000 0.202 88 E C 1.775 178.251 176.600 -0.205 0.000 1.016 88 E CA 1.766 58.047 56.400 -0.198 0.000 0.817 88 E CB -0.125 29.485 29.700 -0.149 0.000 0.736 88 E HN 0.644 nan 8.360 nan 0.000 0.462 89 D N -0.516 119.683 120.400 -0.335 0.000 2.218 89 D HA -0.151 4.527 4.640 0.063 0.000 0.204 89 D C 1.120 177.308 176.300 -0.187 0.000 0.976 89 D CA 0.736 54.573 54.000 -0.272 0.000 0.853 89 D CB -0.217 40.388 40.800 -0.326 0.000 0.939 89 D HN 0.258 nan 8.370 nan 0.000 0.481 90 F N 1.147 120.915 119.950 -0.303 0.000 2.804 90 F HA 0.067 4.631 4.527 0.062 0.000 0.303 90 F C 0.840 176.549 175.800 -0.152 0.000 1.154 90 F CA -0.747 56.938 58.000 -0.525 0.000 1.401 90 F CB -1.320 37.137 39.000 -0.905 0.000 1.106 90 F HN -0.222 nan 8.300 nan 0.000 0.568 91 S N 0.759 116.502 115.700 0.071 0.000 3.399 91 S HA -0.188 4.319 4.470 0.063 0.000 0.175 91 S C -2.471 172.222 174.600 0.155 0.000 0.443 91 S CA -0.561 57.692 58.200 0.088 0.000 1.391 91 S CB -1.995 61.247 63.200 0.070 0.000 0.864 91 S HN 0.145 nan 8.310 nan 0.000 0.289 92 P HA 0.240 nan 4.420 nan 0.000 0.269 92 P C 0.353 177.738 177.300 0.142 0.000 1.209 92 P CA -0.092 63.133 63.100 0.208 0.000 0.776 92 P CB 0.571 32.388 31.700 0.195 0.000 0.876 93 D N -0.034 120.465 120.400 0.165 0.000 2.474 93 D HA 0.157 4.835 4.640 0.063 0.000 0.213 93 D C -0.532 175.865 176.300 0.161 0.000 1.120 93 D CA -0.043 54.036 54.000 0.133 0.000 0.836 93 D CB -0.124 40.759 40.800 0.139 0.000 1.019 93 D HN 0.238 nan 8.370 nan 0.000 0.507 94 F N 1.065 121.024 119.950 0.015 0.000 2.562 94 F HA 0.524 5.089 4.527 0.063 0.000 0.319 94 F C -1.656 174.123 175.800 -0.035 0.000 1.154 94 F CA -0.964 57.014 58.000 -0.038 0.000 0.931 94 F CB 1.876 40.830 39.000 -0.076 0.000 1.198 94 F HN -0.259 nan 8.300 nan 0.000 0.444 95 V N 6.829 126.473 119.914 -0.450 0.000 2.540 95 V HA 0.462 4.619 4.120 0.063 0.000 0.302 95 V C -0.646 175.199 176.094 -0.415 0.000 1.035 95 V CA -0.679 61.471 62.300 -0.249 0.000 0.873 95 V CB 1.802 33.516 31.823 -0.181 0.000 0.992 95 V HN 0.737 nan 8.190 nan 0.000 0.428 96 M N 6.351 125.821 119.600 -0.216 0.000 2.036 96 M HA 0.516 5.034 4.480 0.063 0.000 0.337 96 M C -1.040 175.127 176.300 -0.223 0.000 1.012 96 M CA -0.135 54.979 55.300 -0.309 0.000 0.962 96 M CB 0.707 33.060 32.600 -0.411 0.000 1.423 96 M HN 0.503 nan 8.290 nan 0.000 0.405 97 L N 4.350 125.385 121.223 -0.314 0.000 2.418 97 L HA 0.284 4.662 4.340 0.063 0.000 0.274 97 L C 0.277 177.006 176.870 -0.235 0.000 1.135 97 L CA 0.014 54.599 54.840 -0.425 0.000 0.870 97 L CB 0.351 41.798 42.059 -1.021 0.000 1.154 97 L HN 0.887 nan 8.230 nan 0.000 0.462 98 S N -0.535 115.171 115.700 0.010 0.000 2.911 98 S HA 0.057 4.565 4.470 0.063 0.000 0.261 98 S C 0.483 175.236 174.600 0.255 0.000 1.021 98 S CA -0.514 57.792 58.200 0.177 0.000 1.222 98 S CB 0.617 63.896 63.200 0.130 0.000 1.171 98 S HN 0.751 nan 8.310 nan 0.000 0.669 99 S N 2.327 118.228 115.700 0.335 0.000 2.633 99 S HA 0.463 4.971 4.470 0.063 0.000 0.257 99 S C -2.884 171.862 174.600 0.243 0.000 1.265 99 S CA -0.969 57.400 58.200 0.281 0.000 0.980 99 S CB -0.822 62.539 63.200 0.268 0.000 1.017 99 S HN -0.007 nan 8.310 nan 0.000 0.577 100 P HA 0.100 nan 4.420 nan 0.000 0.269 100 P C 1.245 178.249 177.300 -0.493 0.000 1.209 100 P CA -0.343 62.651 63.100 -0.177 0.000 0.776 100 P CB 0.413 32.027 31.700 -0.143 0.000 0.876 101 V N 2.358 121.780 119.914 -0.819 0.000 2.568 101 V HA -0.247 3.911 4.120 0.063 0.000 0.253 101 V C 1.799 177.450 176.094 -0.740 0.000 1.072 101 V CA 1.475 62.954 62.300 -1.369 0.000 1.084 101 V CB -0.960 30.328 31.823 -0.891 0.000 0.676 101 V HN 0.417 nan 8.190 nan 0.000 0.469 102 R N 1.319 121.581 120.500 -0.397 0.000 2.193 102 R HA -0.089 4.289 4.340 0.063 0.000 0.229 102 R C 2.471 178.705 176.300 -0.109 0.000 1.110 102 R CA 1.823 57.800 56.100 -0.206 0.000 0.988 102 R CB -0.963 29.251 30.300 -0.143 0.000 0.871 102 R HN 0.874 nan 8.270 nan 0.000 0.458 103 T N -2.173 112.336 114.554 -0.075 0.000 3.055 103 T HA -0.007 4.381 4.350 0.063 0.000 0.265 103 T C 1.683 176.504 174.700 0.201 0.000 1.111 103 T CA 0.319 62.466 62.100 0.079 0.000 1.118 103 T CB -0.198 68.747 68.868 0.129 0.000 0.909 103 T HN -0.071 nan 8.240 nan 0.000 0.501 104 F N 2.447 122.375 119.950 -0.037 0.000 2.134 104 F HA 0.190 4.755 4.527 0.064 0.000 0.299 104 F C 2.617 178.368 175.800 -0.082 0.000 1.097 104 F CA 0.268 58.234 58.000 -0.056 0.000 1.264 104 F CB -0.803 38.147 39.000 -0.083 0.000 1.001 104 F HN 0.192 nan 8.300 nan 0.000 0.479 105 R N 0.075 120.639 120.500 0.107 0.000 2.070 105 R HA -0.186 4.192 4.340 0.063 0.000 0.233 105 R C 2.152 178.456 176.300 0.007 0.000 1.137 105 R CA 1.645 57.753 56.100 0.013 0.000 0.945 105 R CB -0.619 29.677 30.300 -0.007 0.000 0.845 105 R HN 0.317 nan 8.270 nan 0.000 0.430 106 E N 0.934 121.153 120.200 0.032 0.000 2.038 106 E HA -0.207 4.181 4.350 0.063 0.000 0.195 106 E C 1.973 178.592 176.600 0.033 0.000 1.000 106 E CA 1.346 57.766 56.400 0.033 0.000 0.803 106 E CB -0.037 29.690 29.700 0.046 0.000 0.750 106 E HN 0.277 nan 8.360 nan 0.000 0.448 107 I N 0.878 121.483 120.570 0.058 0.000 2.226 107 I HA -0.251 3.957 4.170 0.063 0.000 0.245 107 I C 2.557 178.656 176.117 -0.030 0.000 1.100 107 I CA 1.012 62.337 61.300 0.041 0.000 1.374 107 I CB -0.311 37.750 38.000 0.101 0.000 1.057 107 I HN 0.170 nan 8.210 nan 0.000 0.413 108 A N 0.524 123.314 122.820 -0.051 0.000 1.969 108 A HA -0.215 4.143 4.320 0.063 0.000 0.218 108 A C 2.285 179.797 177.584 -0.120 0.000 1.169 108 A CA 1.518 53.487 52.037 -0.114 0.000 0.635 108 A CB -0.407 18.494 19.000 -0.164 0.000 0.810 108 A HN 0.283 nan 8.150 nan 0.000 0.445 109 K N -0.300 120.052 120.400 -0.080 0.000 2.063 109 K HA -0.153 4.205 4.320 0.063 0.000 0.208 109 K C 1.977 178.549 176.600 -0.047 0.000 1.048 109 K CA 1.942 58.188 56.287 -0.069 0.000 0.928 109 K CB -0.108 32.390 32.500 -0.003 0.000 0.713 109 K HN 0.400 nan 8.250 nan 0.000 0.442 110 K N 0.161 120.551 120.400 -0.016 0.000 2.243 110 K HA 0.055 4.413 4.320 0.063 0.000 0.201 110 K C 1.754 178.335 176.600 -0.033 0.000 1.051 110 K CA 0.536 56.833 56.287 0.017 0.000 0.970 110 K CB 0.208 32.698 32.500 -0.016 0.000 0.755 110 K HN 0.043 nan 8.250 nan 0.000 0.465 111 L N 0.735 121.902 121.223 -0.094 0.000 2.217 111 L HA -0.124 4.254 4.340 0.063 0.000 0.211 111 L C 2.311 179.103 176.870 -0.129 0.000 1.107 111 L CA 1.047 55.821 54.840 -0.109 0.000 0.783 111 L CB -0.511 41.477 42.059 -0.117 0.000 0.919 111 L HN 0.265 nan 8.230 nan 0.000 0.442 112 S N -0.695 114.870 115.700 -0.225 0.000 2.419 112 S HA -0.211 4.297 4.470 0.063 0.000 0.235 112 S C 1.774 176.135 174.600 -0.399 0.000 1.019 112 S CA 1.030 59.017 58.200 -0.356 0.000 0.982 112 S CB -0.496 62.406 63.200 -0.496 0.000 0.789 112 S HN 0.487 nan 8.310 nan 0.000 0.490 113 Y N 0.740 121.010 120.300 -0.051 0.000 2.343 113 Y HA 0.358 4.946 4.550 0.063 0.000 0.294 113 Y C 2.320 178.188 175.900 -0.052 0.000 1.122 113 Y CA 0.194 58.266 58.100 -0.047 0.000 1.173 113 Y CB -0.219 38.212 38.460 -0.047 0.000 1.077 113 Y HN 0.187 nan 8.280 nan 0.000 0.542 114 I N 0.236 120.848 120.570 0.069 0.000 2.179 114 I HA -0.225 3.983 4.170 0.063 0.000 0.242 114 I C 0.498 176.609 176.117 -0.011 0.000 1.088 114 I CA 0.893 62.195 61.300 0.003 0.000 1.357 114 I CB -0.302 37.669 38.000 -0.049 0.000 1.051 114 I HN 0.016 nan 8.210 nan 0.000 0.409 115 L N 1.457 122.664 121.223 -0.027 0.000 2.416 115 L HA 0.062 4.440 4.340 0.063 0.000 0.272 115 L C 0.953 177.815 176.870 -0.014 0.000 1.161 115 L CA -0.308 54.517 54.840 -0.025 0.000 0.845 115 L CB 0.548 42.579 42.059 -0.046 0.000 1.119 115 L HN 0.261 nan 8.230 nan 0.000 0.464 116 S N 2.277 117.977 115.700 -0.000 0.000 2.573 116 S HA 0.011 4.519 4.470 0.063 0.000 0.277 116 S C 1.076 175.673 174.600 -0.004 0.000 1.346 116 S CA -0.579 57.624 58.200 0.005 0.000 1.034 116 S CB 0.809 64.019 63.200 0.016 0.000 0.879 116 S HN 0.657 nan 8.310 nan 0.000 0.528 117 E N 1.391 121.590 120.200 -0.002 0.000 2.284 117 E HA -0.180 4.208 4.350 0.063 0.000 0.200 117 E C 0.496 177.094 176.600 -0.003 0.000 1.008 117 E CA 1.367 57.764 56.400 -0.006 0.000 0.829 117 E CB -0.315 29.385 29.700 -0.000 0.000 0.744 117 E HN 0.729 nan 8.360 nan 0.000 0.491 118 D N 0.120 120.523 120.400 0.006 0.000 2.339 118 D HA 0.136 4.814 4.640 0.063 0.000 0.217 118 D C 0.453 176.763 176.300 0.016 0.000 1.050 118 D CA 0.100 54.107 54.000 0.013 0.000 0.856 118 D CB 0.105 40.919 40.800 0.022 0.000 0.922 118 D HN 0.034 nan 8.370 nan 0.000 0.518 119 A N 0.364 123.186 122.820 0.004 0.000 2.386 119 A HA 0.422 4.779 4.320 0.063 0.000 0.248 119 A C 0.469 178.028 177.584 -0.042 0.000 1.082 119 A CA 0.092 52.126 52.037 -0.004 0.000 0.789 119 A CB 0.475 19.464 19.000 -0.018 0.000 1.025 119 A HN -0.012 nan 8.150 nan 0.000 0.490 120 T N 1.430 115.934 114.554 -0.083 0.000 2.797 120 T HA 0.519 4.906 4.350 0.063 0.000 0.279 120 T C -0.501 173.966 174.700 -0.389 0.000 0.991 120 T CA -0.263 61.717 62.100 -0.200 0.000 0.979 120 T CB 1.094 69.859 68.868 -0.171 0.000 0.943 120 T HN 0.447 nan 8.240 nan 0.000 0.444 121 V N 3.042 122.771 119.914 -0.309 0.000 2.459 121 V HA 0.799 4.956 4.120 0.063 0.000 0.295 121 V C 0.360 176.211 176.094 -0.405 0.000 1.029 121 V CA -0.521 61.592 62.300 -0.312 0.000 0.874 121 V CB 1.815 33.603 31.823 -0.058 0.000 0.985 121 V HN 0.966 nan 8.190 nan 0.000 0.438 122 T N 2.506 116.760 114.554 -0.499 0.000 2.778 122 T HA 0.581 4.969 4.350 0.063 0.000 0.293 122 T C -2.093 172.416 174.700 -0.319 0.000 1.144 122 T CA -0.418 61.381 62.100 -0.502 0.000 1.010 122 T CB 1.966 70.536 68.868 -0.497 0.000 1.325 122 T HN 1.014 nan 8.240 nan 0.000 0.515 123 D N -0.043 120.236 120.400 -0.202 0.000 2.643 123 D HA 0.265 4.943 4.640 0.063 0.000 0.283 123 D C -0.914 175.413 176.300 0.045 0.000 1.242 123 D CA -0.572 53.353 54.000 -0.126 0.000 0.863 123 D CB 1.419 42.174 40.800 -0.075 0.000 1.382 123 D HN 0.566 nan 8.370 nan 0.000 0.444 124 Q N -0.146 119.735 119.800 0.134 0.000 2.135 124 Q HA 0.315 4.693 4.340 0.063 0.000 0.231 124 Q C 0.528 176.653 176.000 0.208 0.000 0.817 124 Q CA -0.555 55.377 55.803 0.214 0.000 1.073 124 Q CB 1.636 30.527 28.738 0.255 0.000 1.176 124 Q HN 0.539 nan 8.270 nan 0.000 0.478 125 G N 0.721 109.667 108.800 0.244 0.000 2.442 125 G HA2 0.061 4.059 3.960 0.063 0.000 0.249 125 G HA3 0.061 4.059 3.960 0.063 0.000 0.249 125 G C 0.641 175.412 174.900 -0.215 0.000 1.263 125 G CA -0.130 45.044 45.100 0.123 0.000 0.846 125 G HN 0.196 nan 8.290 nan 0.000 0.555 126 S N 0.437 115.919 115.700 -0.363 0.000 2.522 126 S HA 0.036 4.543 4.470 0.063 0.000 0.227 126 S C 0.930 175.251 174.600 -0.464 0.000 0.986 126 S CA 0.742 58.520 58.200 -0.705 0.000 0.929 126 S CB -0.547 62.387 63.200 -0.443 0.000 0.769 126 S HN 1.130 nan 8.310 nan 0.000 0.529 127 V N -2.199 117.569 119.914 -0.243 0.000 2.960 127 V HA 0.725 4.882 4.120 0.063 0.000 0.315 127 V C -0.116 175.935 176.094 -0.071 0.000 1.087 127 V CA -0.995 61.291 62.300 -0.023 0.000 0.982 127 V CB 2.045 33.863 31.823 -0.008 0.000 1.039 127 V HN 0.042 nan 8.190 nan 0.000 0.437 128 K N 1.634 122.036 120.400 0.003 0.000 4.355 128 K HA 0.618 4.976 4.320 0.063 0.000 0.265 128 K C 1.068 177.702 176.600 0.056 0.000 1.289 128 K CA 0.188 56.437 56.287 -0.064 0.000 1.755 128 K CB -0.152 32.179 32.500 -0.282 0.000 2.770 128 K HN 1.479 nan 8.250 nan 0.000 0.626 129 G N 2.108 110.980 108.800 0.119 0.000 2.582 129 G HA2 -0.413 3.585 3.960 0.063 0.000 0.288 129 G HA3 -0.413 3.585 3.960 0.063 0.000 0.288 129 G C 0.821 175.848 174.900 0.212 0.000 1.247 129 G CA 1.293 46.511 45.100 0.196 0.000 0.972 129 G HN 0.365 nan 8.290 nan 0.000 0.557 130 K N -0.148 120.389 120.400 0.228 0.000 2.211 130 K HA 0.019 4.377 4.320 0.063 0.000 0.204 130 K C 2.547 179.241 176.600 0.157 0.000 1.047 130 K CA 2.264 58.703 56.287 0.252 0.000 0.935 130 K CB -0.428 32.164 32.500 0.154 0.000 0.728 130 K HN 0.660 nan 8.250 nan 0.000 0.452 131 L N -0.131 121.137 121.223 0.076 0.000 2.079 131 L HA -0.146 4.231 4.340 0.063 0.000 0.210 131 L C 1.788 178.630 176.870 -0.048 0.000 1.081 131 L CA 1.555 56.402 54.840 0.012 0.000 0.752 131 L CB -0.443 41.621 42.059 0.009 0.000 0.896 131 L HN 0.054 nan 8.230 nan 0.000 0.433 132 V N -0.905 118.982 119.914 -0.046 0.000 2.307 132 V HA -0.310 3.847 4.120 0.063 0.000 0.245 132 V C 2.306 178.295 176.094 -0.175 0.000 1.045 132 V CA 2.009 64.263 62.300 -0.078 0.000 1.024 132 V CB -0.919 30.816 31.823 -0.146 0.000 0.651 132 V HN 0.451 nan 8.190 nan 0.000 0.449 133 Y N 0.701 121.018 120.300 0.027 0.000 2.165 133 Y HA -0.216 4.372 4.550 0.062 0.000 0.286 133 Y C 2.505 178.377 175.900 -0.046 0.000 1.155 133 Y CA 1.557 59.660 58.100 0.004 0.000 1.164 133 Y CB -0.756 37.714 38.460 0.016 0.000 0.978 133 Y HN 0.291 nan 8.280 nan 0.000 0.513 134 D N 0.011 120.455 120.400 0.073 0.000 2.117 134 D HA -0.147 4.531 4.640 0.063 0.000 0.197 134 D C 2.231 178.451 176.300 -0.133 0.000 0.987 134 D CA 1.192 55.182 54.000 -0.017 0.000 0.829 134 D CB -0.474 40.312 40.800 -0.024 0.000 0.961 134 D HN 0.303 nan 8.370 nan 0.000 0.460 135 L N 0.810 121.856 121.223 -0.295 0.000 2.093 135 L HA -0.133 4.244 4.340 0.063 0.000 0.208 135 L C 2.464 179.060 176.870 -0.457 0.000 1.085 135 L CA 1.107 55.603 54.840 -0.574 0.000 0.755 135 L CB -0.426 40.839 42.059 -1.323 0.000 0.904 135 L HN 0.148 nan 8.230 nan 0.000 0.435 136 E N -0.523 119.524 120.200 -0.255 0.000 2.152 136 E HA -0.192 4.195 4.350 0.063 0.000 0.192 136 E C 1.616 178.199 176.600 -0.027 0.000 0.983 136 E CA 1.031 57.414 56.400 -0.030 0.000 0.818 136 E CB -0.265 29.497 29.700 0.105 0.000 0.758 136 E HN 0.402 nan 8.360 nan 0.000 0.467 137 N N 0.911 119.595 118.700 -0.028 0.000 2.244 137 N HA -0.064 4.713 4.740 0.063 0.000 0.183 137 N C 1.844 177.317 175.510 -0.062 0.000 1.016 137 N CA 0.982 54.018 53.050 -0.022 0.000 0.866 137 N CB -0.075 38.412 38.487 -0.000 0.000 0.980 137 N HN 0.308 nan 8.380 nan 0.000 0.430 138 I N 0.331 120.838 120.570 -0.105 0.000 2.233 138 I HA -0.136 4.072 4.170 0.063 0.000 0.243 138 I C 1.475 177.502 176.117 -0.149 0.000 1.093 138 I CA 0.890 62.111 61.300 -0.132 0.000 1.380 138 I CB -0.003 37.903 38.000 -0.157 0.000 1.067 138 I HN -0.022 nan 8.210 nan 0.000 0.413 139 L N -0.013 121.127 121.223 -0.138 0.000 2.611 139 L HA 0.312 4.690 4.340 0.063 0.000 0.229 139 L C 1.566 178.401 176.870 -0.059 0.000 1.137 139 L CA 0.332 55.106 54.840 -0.110 0.000 0.901 139 L CB -0.433 41.576 42.059 -0.085 0.000 1.098 139 L HN 0.468 nan 8.230 nan 0.000 0.456 140 G N 0.797 109.570 108.800 -0.046 0.000 3.274 140 G HA2 -0.362 3.635 3.960 0.063 0.000 0.313 140 G HA3 -0.362 3.635 3.960 0.063 0.000 0.313 140 G C 1.092 175.996 174.900 0.006 0.000 1.295 140 G CA 0.487 45.575 45.100 -0.021 0.000 1.004 140 G HN 0.194 nan 8.290 nan 0.000 0.614 141 K N 0.558 120.960 120.400 0.003 0.000 2.412 141 K HA 0.265 4.623 4.320 0.063 0.000 0.202 141 K C 2.240 178.841 176.600 0.001 0.000 1.102 141 K CA 0.258 56.548 56.287 0.006 0.000 1.027 141 K CB 0.598 33.096 32.500 -0.003 0.000 0.931 141 K HN 0.510 nan 8.250 nan 0.000 0.557 142 R N -0.284 120.218 120.500 0.003 0.000 2.316 142 R HA 0.050 4.427 4.340 0.063 0.000 0.202 142 R C 0.256 176.549 176.300 -0.012 0.000 1.029 142 R CA 0.278 56.368 56.100 -0.017 0.000 1.018 142 R CB -0.019 30.264 30.300 -0.029 0.000 0.888 142 R HN -0.083 nan 8.270 nan 0.000 0.471 143 F N 0.656 120.531 119.950 -0.126 0.000 2.436 143 F HA 0.365 4.929 4.527 0.062 0.000 0.340 143 F C -0.682 175.035 175.800 -0.139 0.000 1.113 143 F CA -1.114 56.796 58.000 -0.149 0.000 1.022 143 F CB 1.236 40.152 39.000 -0.140 0.000 1.128 143 F HN -0.402 nan 8.300 nan 0.000 0.466 144 V N 5.639 124.798 119.914 -1.259 0.000 2.482 144 V HA 0.523 4.681 4.120 0.063 0.000 0.295 144 V C 0.303 175.614 176.094 -1.305 0.000 1.026 144 V CA -0.842 60.874 62.300 -0.975 0.000 0.856 144 V CB 1.279 32.817 31.823 -0.475 0.000 1.001 144 V HN 1.015 nan 8.190 nan 0.000 0.424 145 G N 2.640 110.888 108.800 -0.919 0.000 2.432 145 G HA2 0.605 4.603 3.960 0.063 0.000 0.257 145 G HA3 0.605 4.603 3.960 0.063 0.000 0.257 145 G C 0.094 174.867 174.900 -0.212 0.000 1.238 145 G CA 0.279 45.130 45.100 -0.415 0.000 0.838 145 G HN 1.125 nan 8.290 nan 0.000 0.547 146 G N -0.185 108.559 108.800 -0.093 0.000 2.690 146 G HA2 0.610 4.608 3.960 0.063 0.000 0.293 146 G HA3 0.610 4.608 3.960 0.063 0.000 0.293 146 G C -1.689 173.216 174.900 0.008 0.000 1.399 146 G CA -0.678 44.404 45.100 -0.031 0.000 0.890 146 G HN 0.882 nan 8.290 nan 0.000 0.485 147 H N 1.410 120.358 119.070 -0.202 0.000 3.240 147 H HA 0.401 4.995 4.556 0.063 0.000 0.326 147 H C -2.844 172.314 175.328 -0.283 0.000 1.015 147 H CA -1.812 54.119 56.048 -0.195 0.000 1.504 147 H CB 3.301 32.948 29.762 -0.192 0.000 1.754 147 H HN 0.353 nan 8.280 nan 0.000 0.505 148 P HA 0.112 nan 4.420 nan 0.000 0.287 148 P C 0.039 177.164 177.300 -0.291 0.000 1.281 148 P CA -0.563 62.301 63.100 -0.392 0.000 0.781 148 P CB 1.377 32.893 31.700 -0.307 0.000 0.903 149 I N 3.079 123.440 120.570 -0.348 0.000 2.204 149 I HA 0.246 4.454 4.170 0.063 0.000 0.291 149 I C 1.109 177.202 176.117 -0.040 0.000 1.153 149 I CA -0.117 61.027 61.300 -0.260 0.000 1.546 149 I CB -1.380 36.517 38.000 -0.172 0.000 1.490 149 I HN 0.379 nan 8.210 nan 0.000 0.697 150 A N 3.183 126.022 122.820 0.032 0.000 2.905 150 A HA 0.887 5.244 4.320 0.063 0.000 0.193 150 A C 0.758 178.409 177.584 0.111 0.000 1.268 150 A CA 0.088 52.170 52.037 0.074 0.000 1.416 150 A CB -0.422 18.629 19.000 0.085 0.000 1.753 150 A HN 0.732 nan 8.150 nan 0.000 0.583 151 G N -1.788 107.108 108.800 0.160 0.000 2.915 151 G HA2 0.278 4.276 3.960 0.063 0.000 0.686 151 G HA3 0.278 4.276 3.960 0.063 0.000 0.686 151 G C -0.157 174.795 174.900 0.087 0.000 1.414 151 G CA 0.561 45.759 45.100 0.164 0.000 1.053 151 G HN 1.576 nan 8.290 nan 0.000 0.598 152 T N -0.006 114.536 114.554 -0.020 0.000 2.591 152 T HA 0.619 5.006 4.350 0.063 0.000 0.274 152 T C 0.017 174.622 174.700 -0.159 0.000 0.945 152 T CA 0.070 62.118 62.100 -0.088 0.000 1.087 152 T CB 1.506 70.309 68.868 -0.108 0.000 1.416 152 T HN 0.537 nan 8.240 nan 0.000 0.514 153 E N 1.077 121.172 120.200 -0.175 0.000 2.598 153 E HA 0.332 4.720 4.350 0.063 0.000 0.233 153 E C -0.790 175.654 176.600 -0.260 0.000 1.173 153 E CA -0.165 56.145 56.400 -0.150 0.000 1.473 153 E CB 0.183 29.840 29.700 -0.071 0.000 1.398 153 E HN 0.124 nan 8.360 nan 0.000 0.431 154 K N 0.092 120.216 120.400 -0.459 0.000 2.259 154 K HA 0.540 4.897 4.320 0.063 0.000 0.249 154 K C -0.323 176.013 176.600 -0.439 0.000 0.942 154 K CA -0.629 55.325 56.287 -0.555 0.000 0.816 154 K CB 1.897 33.925 32.500 -0.785 0.000 1.155 154 K HN 0.178 nan 8.250 nan 0.000 0.428 155 S N -0.971 114.585 115.700 -0.239 0.000 2.599 155 S HA 0.849 5.356 4.470 0.063 0.000 0.287 155 S C -0.082 174.601 174.600 0.139 0.000 1.105 155 S CA -0.264 57.922 58.200 -0.024 0.000 0.899 155 S CB 1.904 65.086 63.200 -0.030 0.000 1.100 155 S HN 0.904 nan 8.310 nan 0.000 0.482 156 G N 0.121 109.056 108.800 0.226 0.000 2.895 156 G HA2 -0.015 3.983 3.960 0.063 0.000 0.686 156 G HA3 -0.015 3.983 3.960 0.063 0.000 0.686 156 G C 0.345 175.436 174.900 0.318 0.000 1.108 156 G CA -0.151 45.105 45.100 0.260 0.000 0.761 156 G HN 2.004 nan 8.290 nan 0.000 0.611 157 V N -0.424 119.610 119.914 0.200 0.000 2.439 157 V HA -0.203 3.954 4.120 0.063 0.000 0.253 157 V C 2.376 178.529 176.094 0.099 0.000 1.074 157 V CA 2.847 65.230 62.300 0.138 0.000 1.076 157 V CB -0.759 31.108 31.823 0.073 0.000 0.664 157 V HN 0.832 nan 8.190 nan 0.000 0.461 158 E N -0.083 120.155 120.200 0.062 0.000 2.331 158 E HA -0.137 4.251 4.350 0.063 0.000 0.199 158 E C 1.659 178.013 176.600 -0.410 0.000 1.008 158 E CA 1.603 57.888 56.400 -0.191 0.000 0.843 158 E CB -0.540 28.962 29.700 -0.330 0.000 0.761 158 E HN 0.862 nan 8.360 nan 0.000 0.507 159 Y N 0.327 120.729 120.300 0.170 0.000 2.449 159 Y HA 0.169 4.758 4.550 0.065 0.000 0.254 159 Y C 0.628 176.754 175.900 0.377 0.000 1.140 159 Y CA -0.247 58.002 58.100 0.248 0.000 1.272 159 Y CB 0.261 38.843 38.460 0.204 0.000 1.114 159 Y HN -0.108 nan 8.280 nan 0.000 0.525 160 S N 1.362 117.220 115.700 0.263 0.000 2.552 160 S HA 0.176 4.683 4.470 0.063 0.000 0.289 160 S C -0.509 174.058 174.600 -0.055 0.000 1.304 160 S CA -0.340 57.812 58.200 -0.079 0.000 1.063 160 S CB 0.597 63.728 63.200 -0.115 0.000 0.848 160 S HN 0.067 nan 8.310 nan 0.000 0.499 161 L N 2.864 123.989 121.223 -0.164 0.000 2.334 161 L HA 0.408 4.785 4.340 0.063 0.000 0.276 161 L C 0.894 177.704 176.870 -0.101 0.000 1.014 161 L CA -0.523 54.277 54.840 -0.067 0.000 0.815 161 L CB 1.401 43.458 42.059 -0.005 0.000 1.268 161 L HN 0.921 nan 8.230 nan 0.000 0.428 162 D N -0.200 120.171 120.400 -0.048 0.000 2.319 162 D HA -0.050 4.628 4.640 0.063 0.000 0.230 162 D C 0.424 176.721 176.300 -0.004 0.000 1.094 162 D CA 0.210 54.191 54.000 -0.031 0.000 0.856 162 D CB -0.331 40.452 40.800 -0.028 0.000 0.915 162 D HN 0.752 nan 8.370 nan 0.000 0.517 163 N N -0.590 118.102 118.700 -0.013 0.000 2.307 163 N HA 0.032 4.809 4.740 0.063 0.000 0.248 163 N C 1.209 176.702 175.510 -0.028 0.000 1.322 163 N CA -0.432 52.627 53.050 0.015 0.000 0.861 163 N CB 0.018 38.517 38.487 0.020 0.000 1.303 163 N HN -0.061 nan 8.380 nan 0.000 0.498 164 L N 0.486 121.609 121.223 -0.167 0.000 2.129 164 L HA -0.137 4.241 4.340 0.063 0.000 0.212 164 L C 0.846 177.543 176.870 -0.288 0.000 1.087 164 L CA 1.881 56.530 54.840 -0.319 0.000 0.757 164 L CB -0.425 41.242 42.059 -0.654 0.000 0.896 164 L HN 0.275 nan 8.230 nan 0.000 0.434 165 Y N -1.070 119.298 120.300 0.113 0.000 2.462 165 Y HA 0.257 4.845 4.550 0.063 0.000 0.261 165 Y C 1.022 176.975 175.900 0.088 0.000 1.146 165 Y CA -0.592 57.581 58.100 0.123 0.000 1.283 165 Y CB -0.385 38.224 38.460 0.249 0.000 1.090 165 Y HN 0.172 nan 8.280 nan 0.000 0.526 166 E N 0.892 121.200 120.200 0.178 0.000 2.493 166 E HA 0.165 4.552 4.350 0.063 0.000 0.255 166 E C 1.118 177.770 176.600 0.087 0.000 0.999 166 E CA 0.930 57.403 56.400 0.122 0.000 0.934 166 E CB -0.040 29.707 29.700 0.080 0.000 0.940 166 E HN 0.623 nan 8.360 nan 0.000 0.473 167 G N 3.861 112.707 108.800 0.078 0.000 2.184 167 G HA2 -0.288 3.709 3.960 0.063 0.000 0.264 167 G HA3 -0.288 3.709 3.960 0.063 0.000 0.264 167 G C -0.047 174.881 174.900 0.046 0.000 0.975 167 G CA 0.716 45.847 45.100 0.052 0.000 0.642 167 G HN 0.511 nan 8.290 nan 0.000 0.536 168 K N 0.471 120.908 120.400 0.063 0.000 2.095 168 K HA 0.606 4.964 4.320 0.063 0.000 0.252 168 K C 0.075 176.675 176.600 -0.001 0.000 0.977 168 K CA -0.910 55.399 56.287 0.037 0.000 0.900 168 K CB 1.366 33.892 32.500 0.044 0.000 1.060 168 K HN 0.192 nan 8.250 nan 0.000 0.449 169 K N 0.789 121.173 120.400 -0.027 0.000 2.412 169 K HA 0.195 4.552 4.320 0.063 0.000 0.281 169 K C -0.459 176.038 176.600 -0.171 0.000 1.027 169 K CA -0.389 55.859 56.287 -0.065 0.000 0.989 169 K CB 0.743 33.230 32.500 -0.022 0.000 0.935 169 K HN 0.269 nan 8.250 nan 0.000 0.475 170 V N 4.926 124.698 119.914 -0.236 0.000 2.448 170 V HA 0.342 4.499 4.120 0.063 0.000 0.295 170 V C -0.325 175.615 176.094 -0.257 0.000 1.025 170 V CA -0.867 61.171 62.300 -0.436 0.000 0.859 170 V CB 1.260 32.599 31.823 -0.807 0.000 0.988 170 V HN 0.571 nan 8.190 nan 0.000 0.431 171 I N 5.731 126.179 120.570 -0.203 0.000 2.321 171 I HA 0.416 4.624 4.170 0.063 0.000 0.291 171 I C -0.241 175.876 176.117 0.001 0.000 0.998 171 I CA 0.059 61.357 61.300 -0.003 0.000 1.227 171 I CB 1.261 39.359 38.000 0.162 0.000 1.368 171 I HN 0.388 nan 8.210 nan 0.000 0.466 172 L N 5.511 126.794 121.223 0.100 0.000 2.334 172 L HA 0.562 4.940 4.340 0.063 0.000 0.275 172 L C 0.206 177.112 176.870 0.059 0.000 1.036 172 L CA -0.586 54.298 54.840 0.073 0.000 0.807 172 L CB 1.583 43.722 42.059 0.134 0.000 1.231 172 L HN 0.586 nan 8.230 nan 0.000 0.438 173 T N -0.921 113.602 114.554 -0.051 0.000 3.390 173 T HA 0.386 4.773 4.350 0.063 0.000 0.351 173 T C -2.463 172.160 174.700 -0.128 0.000 1.759 173 T CA -1.839 60.231 62.100 -0.050 0.000 1.561 173 T CB 0.224 69.056 68.868 -0.058 0.000 1.011 173 T HN 0.203 nan 8.240 nan 0.000 0.689 174 P HA 0.284 nan 4.420 nan 0.000 0.269 174 P C 0.438 177.669 177.300 -0.115 0.000 1.215 174 P CA 0.103 63.079 63.100 -0.207 0.000 0.780 174 P CB 0.844 32.342 31.700 -0.337 0.000 0.898 175 T N -2.259 112.248 114.554 -0.079 0.000 2.841 175 T HA 0.353 4.740 4.350 0.063 0.000 0.276 175 T C 1.220 175.930 174.700 0.017 0.000 1.003 175 T CA -0.802 61.305 62.100 0.012 0.000 0.995 175 T CB 0.922 69.837 68.868 0.079 0.000 1.260 175 T HN 0.378 nan 8.240 nan 0.000 0.581 176 K N 0.163 120.597 120.400 0.058 0.000 2.280 176 K HA -0.025 4.332 4.320 0.063 0.000 0.202 176 K C 1.774 178.393 176.600 0.032 0.000 1.047 176 K CA 1.066 57.376 56.287 0.039 0.000 0.942 176 K CB -0.178 32.351 32.500 0.048 0.000 0.739 176 K HN 0.423 nan 8.250 nan 0.000 0.457 177 K N 1.025 121.452 120.400 0.046 0.000 2.426 177 K HA 0.073 4.431 4.320 0.063 0.000 0.193 177 K C -0.146 176.460 176.600 0.011 0.000 1.028 177 K CA 0.135 56.445 56.287 0.037 0.000 1.047 177 K CB 0.418 32.958 32.500 0.067 0.000 0.821 177 K HN 0.096 nan 8.250 nan 0.000 0.513 178 T N 1.587 116.131 114.554 -0.017 0.000 2.930 178 T HA -0.044 4.344 4.350 0.063 0.000 0.306 178 T C -0.247 174.425 174.700 -0.047 0.000 1.045 178 T CA -0.139 61.930 62.100 -0.052 0.000 1.134 178 T CB 0.807 69.609 68.868 -0.110 0.000 0.961 178 T HN 0.069 nan 8.240 nan 0.000 0.545 179 D N 1.695 122.066 120.400 -0.049 0.000 2.317 179 D HA 0.130 4.807 4.640 0.063 0.000 0.252 179 D C 1.037 177.310 176.300 -0.044 0.000 1.174 179 D CA -0.184 53.795 54.000 -0.036 0.000 0.866 179 D CB 0.831 41.613 40.800 -0.030 0.000 1.127 179 D HN 0.368 nan 8.370 nan 0.000 0.467 180 K N 2.541 122.923 120.400 -0.031 0.000 2.103 180 K HA -0.159 4.199 4.320 0.063 0.000 0.207 180 K C 1.577 178.172 176.600 -0.009 0.000 1.048 180 K CA 1.254 57.526 56.287 -0.025 0.000 0.930 180 K CB 0.240 32.734 32.500 -0.009 0.000 0.716 180 K HN 0.403 nan 8.250 nan 0.000 0.444 181 K N 0.134 120.533 120.400 -0.002 0.000 2.155 181 K HA -0.077 4.281 4.320 0.063 0.000 0.203 181 K C 2.097 178.704 176.600 0.011 0.000 1.052 181 K CA 0.989 57.282 56.287 0.010 0.000 0.948 181 K CB 0.008 32.515 32.500 0.012 0.000 0.728 181 K HN 0.071 nan 8.250 nan 0.000 0.448 182 R N 0.571 121.068 120.500 -0.006 0.000 2.090 182 R HA -0.057 4.321 4.340 0.063 0.000 0.228 182 R C 2.287 178.575 176.300 -0.019 0.000 1.110 182 R CA 0.711 56.804 56.100 -0.012 0.000 0.973 182 R CB -0.380 29.890 30.300 -0.051 0.000 0.869 182 R HN 0.076 nan 8.270 nan 0.000 0.440 183 L N 1.983 123.180 121.223 -0.043 0.000 2.012 183 L HA -0.212 4.165 4.340 0.063 0.000 0.210 183 L C 2.249 179.143 176.870 0.040 0.000 1.073 183 L CA 1.901 56.711 54.840 -0.049 0.000 0.748 183 L CB -0.434 41.556 42.059 -0.115 0.000 0.891 183 L HN 0.031 nan 8.230 nan 0.000 0.431 184 K N -0.729 119.699 120.400 0.048 0.000 2.057 184 K HA -0.198 4.159 4.320 0.063 0.000 0.206 184 K C 2.194 178.837 176.600 0.072 0.000 1.050 184 K CA 1.780 58.114 56.287 0.079 0.000 0.935 184 K CB -0.365 32.171 32.500 0.059 0.000 0.715 184 K HN 0.367 nan 8.250 nan 0.000 0.439 185 L N 1.365 122.623 121.223 0.059 0.000 2.046 185 L HA -0.123 4.255 4.340 0.063 0.000 0.208 185 L C 2.050 178.966 176.870 0.075 0.000 1.077 185 L CA 1.356 56.230 54.840 0.058 0.000 0.747 185 L CB -0.327 41.779 42.059 0.078 0.000 0.896 185 L HN -0.015 nan 8.230 nan 0.000 0.432 186 V N -0.082 119.898 119.914 0.110 0.000 2.427 186 V HA -0.270 3.888 4.120 0.063 0.000 0.248 186 V C 2.627 178.837 176.094 0.193 0.000 1.051 186 V CA 1.925 64.304 62.300 0.131 0.000 1.048 186 V CB -0.715 31.160 31.823 0.086 0.000 0.666 186 V HN 0.545 nan 8.190 nan 0.000 0.456 187 K N 0.486 121.012 120.400 0.209 0.000 2.020 187 K HA -0.272 4.085 4.320 0.063 0.000 0.212 187 K C 2.412 179.118 176.600 0.176 0.000 1.050 187 K CA 2.100 58.530 56.287 0.239 0.000 0.929 187 K CB -0.240 32.390 32.500 0.217 0.000 0.714 187 K HN 0.314 nan 8.250 nan 0.000 0.443 188 R N 0.314 120.873 120.500 0.099 0.000 2.081 188 R HA -0.100 4.278 4.340 0.063 0.000 0.235 188 R C 2.118 178.423 176.300 0.008 0.000 1.131 188 R CA 1.426 57.555 56.100 0.049 0.000 0.960 188 R CB -0.191 30.121 30.300 0.021 0.000 0.856 188 R HN 0.112 nan 8.270 nan 0.000 0.436 189 V N -0.117 119.760 119.914 -0.061 0.000 2.332 189 V HA -0.270 3.888 4.120 0.063 0.000 0.248 189 V C 1.819 177.845 176.094 -0.114 0.000 1.055 189 V CA 2.018 64.202 62.300 -0.193 0.000 1.038 189 V CB -0.555 31.040 31.823 -0.379 0.000 0.651 189 V HN 0.482 nan 8.190 nan 0.000 0.450 190 W N 0.206 121.515 121.300 0.014 0.000 2.388 190 W HA -0.127 4.570 4.660 0.063 0.000 0.294 190 W C 2.529 179.046 176.519 -0.003 0.000 1.212 190 W CA 1.119 58.465 57.345 0.002 0.000 1.271 190 W CB -0.086 29.367 29.460 -0.012 0.000 1.126 190 W HN 0.254 nan 8.180 nan 0.000 0.535 191 E N 0.033 120.370 120.200 0.228 0.000 2.150 191 E HA -0.197 4.191 4.350 0.063 0.000 0.193 191 E C 1.544 178.194 176.600 0.085 0.000 0.985 191 E CA 1.296 57.776 56.400 0.133 0.000 0.814 191 E CB -0.250 29.503 29.700 0.088 0.000 0.752 191 E HN 0.185 nan 8.360 nan 0.000 0.466 192 D N 0.251 120.676 120.400 0.043 0.000 2.178 192 D HA -0.134 4.544 4.640 0.063 0.000 0.201 192 D C 1.821 178.126 176.300 0.008 0.000 0.980 192 D CA 1.176 55.174 54.000 -0.002 0.000 0.842 192 D CB -0.018 40.745 40.800 -0.062 0.000 0.948 192 D HN 0.205 nan 8.370 nan 0.000 0.472 193 V N -3.219 116.722 119.914 0.044 0.000 3.620 193 V HA 0.504 4.662 4.120 0.063 0.000 0.286 193 V C 1.413 177.609 176.094 0.169 0.000 1.288 193 V CA 0.598 62.952 62.300 0.090 0.000 1.178 193 V CB -0.074 31.794 31.823 0.076 0.000 0.986 193 V HN 0.233 nan 8.190 nan 0.000 0.431 194 G N -0.619 108.263 108.800 0.138 0.000 2.213 194 G HA2 -0.159 3.839 3.960 0.063 0.000 0.236 194 G HA3 -0.159 3.839 3.960 0.063 0.000 0.236 194 G C 0.726 175.710 174.900 0.140 0.000 0.991 194 G CA -0.014 45.162 45.100 0.127 0.000 0.629 194 G HN 1.468 nan 8.290 nan 0.000 0.517 195 G N -0.617 108.297 108.800 0.191 0.000 2.614 195 G HA2 0.517 4.515 3.960 0.063 0.000 0.239 195 G HA3 0.517 4.515 3.960 0.063 0.000 0.239 195 G C 0.001 174.941 174.900 0.067 0.000 1.240 195 G CA 0.498 45.674 45.100 0.127 0.000 0.842 195 G HN 1.082 nan 8.290 nan 0.000 0.584 196 V N 2.009 121.930 119.914 0.012 0.000 2.313 196 V HA 0.238 4.396 4.120 0.063 0.000 0.278 196 V C 0.182 176.250 176.094 -0.044 0.000 1.017 196 V CA -0.669 61.627 62.300 -0.007 0.000 0.823 196 V CB 1.197 33.016 31.823 -0.005 0.000 1.010 196 V HN 0.503 nan 8.190 nan 0.000 0.443 197 V N 5.920 125.808 119.914 -0.043 0.000 2.509 197 V HA 0.525 4.683 4.120 0.063 0.000 0.284 197 V C 0.222 176.238 176.094 -0.129 0.000 1.047 197 V CA -0.241 62.020 62.300 -0.066 0.000 0.952 197 V CB 1.404 33.226 31.823 -0.002 0.000 0.988 197 V HN 1.077 nan 8.190 nan 0.000 0.469 198 E N 3.473 123.609 120.200 -0.108 0.000 2.446 198 E HA 0.609 4.997 4.350 0.063 0.000 0.276 198 E C -2.013 174.604 176.600 0.027 0.000 0.969 198 E CA -0.977 55.329 56.400 -0.157 0.000 0.800 198 E CB 1.891 31.557 29.700 -0.057 0.000 1.341 198 E HN 0.368 nan 8.360 nan 0.000 0.460 199 Y N 0.231 120.555 120.300 0.041 0.000 2.429 199 Y HA 0.598 5.185 4.550 0.062 0.000 0.342 199 Y C 0.008 175.954 175.900 0.075 0.000 1.004 199 Y CA -1.333 56.795 58.100 0.047 0.000 1.075 199 Y CB 2.066 40.549 38.460 0.037 0.000 1.214 199 Y HN 0.457 nan 8.280 nan 0.000 0.455 200 M N 1.616 121.374 119.600 0.263 0.000 2.484 200 M HA 0.332 4.849 4.480 0.063 0.000 0.289 200 M C -0.344 176.059 176.300 0.172 0.000 1.206 200 M CA -0.937 54.494 55.300 0.218 0.000 0.892 200 M CB 2.644 35.408 32.600 0.274 0.000 1.712 200 M HN 0.709 nan 8.290 nan 0.000 0.462 201 S N 1.359 117.151 115.700 0.154 0.000 2.566 201 S HA 0.189 4.696 4.470 0.063 0.000 0.280 201 S C -2.177 172.525 174.600 0.171 0.000 1.343 201 S CA -0.699 57.584 58.200 0.138 0.000 1.036 201 S CB 0.177 63.467 63.200 0.150 0.000 0.866 201 S HN 0.474 nan 8.310 nan 0.000 0.526 202 P HA -0.130 nan 4.420 nan 0.000 0.216 202 P C 1.080 178.529 177.300 0.249 0.000 1.154 202 P CA 1.525 64.692 63.100 0.112 0.000 0.865 202 P CB -0.023 31.656 31.700 -0.035 0.000 0.789 203 E N -0.959 119.404 120.200 0.270 0.000 2.072 203 E HA -0.137 4.251 4.350 0.063 0.000 0.191 203 E C 1.873 178.628 176.600 0.257 0.000 0.985 203 E CA 0.713 57.267 56.400 0.257 0.000 0.801 203 E CB -1.115 28.707 29.700 0.205 0.000 0.750 203 E HN 0.114 nan 8.360 nan 0.000 0.452 204 L N 0.186 121.548 121.223 0.233 0.000 2.056 204 L HA -0.137 4.240 4.340 0.063 0.000 0.207 204 L C 2.235 179.296 176.870 0.317 0.000 1.078 204 L CA 2.054 57.030 54.840 0.228 0.000 0.749 204 L CB -0.671 41.489 42.059 0.169 0.000 0.901 204 L HN 0.231 nan 8.230 nan 0.000 0.433 205 H N -0.710 118.516 119.070 0.260 0.000 2.289 205 H HA -0.207 4.386 4.556 0.062 0.000 0.296 205 H C 1.723 177.287 175.328 0.393 0.000 1.091 205 H CA 2.381 58.642 56.048 0.354 0.000 1.274 205 H CB -0.058 29.880 29.762 0.294 0.000 1.364 205 H HN 0.387 nan 8.280 nan 0.000 0.490 206 D N -0.787 119.904 120.400 0.485 0.000 2.178 206 D HA -0.163 4.514 4.640 0.063 0.000 0.202 206 D C 1.819 178.280 176.300 0.268 0.000 0.974 206 D CA 1.066 55.305 54.000 0.399 0.000 0.841 206 D CB -0.501 40.526 40.800 0.378 0.000 0.953 206 D HN 0.518 nan 8.370 nan 0.000 0.478 207 Y N 1.145 121.525 120.300 0.133 0.000 2.133 207 Y HA -0.209 4.379 4.550 0.064 0.000 0.287 207 Y C 2.178 178.062 175.900 -0.027 0.000 1.134 207 Y CA 1.224 59.363 58.100 0.065 0.000 1.133 207 Y CB -0.376 38.122 38.460 0.063 0.000 0.987 207 Y HN -0.206 nan 8.280 nan 0.000 0.502 208 V N -0.023 119.902 119.914 0.018 0.000 2.287 208 V HA -0.321 3.837 4.120 0.063 0.000 0.248 208 V C 2.052 177.804 176.094 -0.570 0.000 1.053 208 V CA 2.354 64.468 62.300 -0.310 0.000 1.027 208 V CB -0.836 30.777 31.823 -0.349 0.000 0.646 208 V HN 0.405 nan 8.190 nan 0.000 0.447 209 F N 0.680 120.442 119.950 -0.314 0.000 2.512 209 F HA 0.166 4.730 4.527 0.062 0.000 0.296 209 F C 2.302 177.681 175.800 -0.701 0.000 1.110 209 F CA 0.847 58.591 58.000 -0.425 0.000 1.446 209 F CB -1.018 37.745 39.000 -0.395 0.000 1.092 209 F HN 0.179 nan 8.300 nan 0.000 0.554 210 G N 0.250 108.838 108.800 -0.353 0.000 2.469 210 G HA2 -0.216 3.781 3.960 0.063 0.000 0.219 210 G HA3 -0.216 3.781 3.960 0.063 0.000 0.219 210 G C 1.717 176.536 174.900 -0.134 0.000 1.150 210 G CA 1.527 46.531 45.100 -0.160 0.000 0.763 210 G HN 0.254 nan 8.290 nan 0.000 0.561 211 V N 0.677 120.433 119.914 -0.264 0.000 2.379 211 V HA -0.080 4.078 4.120 0.063 0.000 0.243 211 V C 2.970 178.979 176.094 -0.142 0.000 1.035 211 V CA 1.578 63.746 62.300 -0.219 0.000 1.035 211 V CB 0.099 31.708 31.823 -0.357 0.000 0.673 211 V HN 0.394 nan 8.190 nan 0.000 0.457 212 V N -2.970 116.821 119.914 -0.205 0.000 3.406 212 V HA 0.123 4.280 4.120 0.063 0.000 0.263 212 V C 1.830 177.941 176.094 0.029 0.000 1.172 212 V CA 1.771 63.998 62.300 -0.122 0.000 1.140 212 V CB 0.483 32.173 31.823 -0.222 0.000 0.784 212 V HN 0.426 nan 8.190 nan 0.000 0.467 213 S N -0.434 115.327 115.700 0.102 0.000 2.931 213 S HA 0.130 4.638 4.470 0.063 0.000 0.251 213 S C 1.745 176.703 174.600 0.597 0.000 1.078 213 S CA 0.637 59.062 58.200 0.375 0.000 0.835 213 S CB -0.305 63.186 63.200 0.485 0.000 0.798 213 S HN 0.749 nan 8.310 nan 0.000 0.495 214 H N 0.898 120.233 119.070 0.441 0.000 2.363 214 H HA 0.082 4.675 4.556 0.063 0.000 0.301 214 H C 2.187 177.749 175.328 0.391 0.000 1.074 214 H CA 1.275 57.651 56.048 0.545 0.000 1.354 214 H CB -0.079 30.028 29.762 0.576 0.000 1.397 214 H HN 0.296 nan 8.280 nan 0.000 0.516 215 L N 1.909 123.318 121.223 0.310 0.000 2.012 215 L HA -0.044 4.334 4.340 0.063 0.000 0.210 215 L C -0.998 175.880 176.870 0.014 0.000 1.073 215 L CA 1.681 56.584 54.840 0.105 0.000 0.748 215 L CB -0.884 41.191 42.059 0.028 0.000 0.891 215 L HN 0.051 nan 8.230 nan 0.000 0.431 216 P HA -0.116 nan 4.420 nan 0.000 0.217 216 P C 1.007 178.200 177.300 -0.178 0.000 1.150 216 P CA 1.700 64.749 63.100 -0.085 0.000 0.832 216 P CB -0.110 31.530 31.700 -0.099 0.000 0.787 217 H N -0.667 118.324 119.070 -0.132 0.000 2.357 217 H HA -0.002 4.590 4.556 0.061 0.000 0.301 217 H C 2.008 177.317 175.328 -0.032 0.000 1.082 217 H CA 1.595 57.443 56.048 -0.333 0.000 1.342 217 H CB -1.014 28.191 29.762 -0.930 0.000 1.389 217 H HN 0.018 nan 8.280 nan 0.000 0.511 218 A N 0.338 123.319 122.820 0.269 0.000 1.917 218 A HA -0.173 4.184 4.320 0.063 0.000 0.219 218 A C 2.547 180.154 177.584 0.038 0.000 1.182 218 A CA 1.995 54.122 52.037 0.150 0.000 0.633 218 A CB -0.894 18.017 19.000 -0.149 0.000 0.819 218 A HN 0.286 nan 8.150 nan 0.000 0.448 219 V N -0.706 119.147 119.914 -0.102 0.000 2.488 219 V HA -0.095 4.063 4.120 0.063 0.000 0.246 219 V C 2.984 179.030 176.094 -0.079 0.000 1.046 219 V CA 1.491 63.674 62.300 -0.196 0.000 1.053 219 V CB -0.786 30.768 31.823 -0.447 0.000 0.679 219 V HN 0.623 nan 8.190 nan 0.000 0.458 220 A N -0.098 122.695 122.820 -0.044 0.000 1.883 220 A HA -0.214 4.144 4.320 0.063 0.000 0.217 220 A C 2.006 179.556 177.584 -0.057 0.000 1.186 220 A CA 1.907 53.927 52.037 -0.028 0.000 0.624 220 A CB -0.769 18.147 19.000 -0.141 0.000 0.822 220 A HN 0.442 nan 8.150 nan 0.000 0.444 221 F N 0.246 120.206 119.950 0.016 0.000 2.063 221 F HA -0.232 4.326 4.527 0.052 0.000 0.298 221 F C 2.843 178.666 175.800 0.038 0.000 1.109 221 F CA 1.301 59.325 58.000 0.040 0.000 1.212 221 F CB -0.889 38.143 39.000 0.053 0.000 0.973 221 F HN 0.265 nan 8.300 nan 0.000 0.480 222 A N -0.388 122.546 122.820 0.190 0.000 1.969 222 A HA -0.084 4.273 4.320 0.063 0.000 0.218 222 A C 2.311 179.935 177.584 0.066 0.000 1.169 222 A CA 0.997 53.097 52.037 0.105 0.000 0.635 222 A CB -0.956 18.066 19.000 0.037 0.000 0.810 222 A HN 0.398 nan 8.150 nan 0.000 0.445 223 L N -0.324 120.910 121.223 0.017 0.000 2.012 223 L HA -0.184 4.193 4.340 0.063 0.000 0.210 223 L C 2.560 179.459 176.870 0.049 0.000 1.073 223 L CA 1.566 56.388 54.840 -0.030 0.000 0.748 223 L CB -0.403 41.586 42.059 -0.116 0.000 0.891 223 L HN 0.284 nan 8.230 nan 0.000 0.431 224 V N -0.082 119.952 119.914 0.201 0.000 2.332 224 V HA -0.351 3.806 4.120 0.063 0.000 0.248 224 V C 2.115 178.363 176.094 0.255 0.000 1.055 224 V CA 2.251 64.752 62.300 0.335 0.000 1.038 224 V CB -0.541 31.495 31.823 0.356 0.000 0.651 224 V HN 0.527 nan 8.190 nan 0.000 0.450 225 D N -0.622 119.890 120.400 0.187 0.000 2.178 225 D HA -0.149 4.529 4.640 0.063 0.000 0.201 225 D C 2.115 178.456 176.300 0.068 0.000 0.980 225 D CA 1.657 55.761 54.000 0.173 0.000 0.842 225 D CB 0.024 40.934 40.800 0.183 0.000 0.948 225 D HN 0.430 nan 8.370 nan 0.000 0.472 226 T N -0.295 114.216 114.554 -0.072 0.000 2.770 226 T HA -0.052 4.336 4.350 0.063 0.000 0.263 226 T C 1.759 176.140 174.700 -0.533 0.000 1.039 226 T CA 0.475 62.342 62.100 -0.389 0.000 1.142 226 T CB -0.184 68.543 68.868 -0.235 0.000 0.868 226 T HN 0.060 nan 8.240 nan 0.000 0.435 227 L N 0.656 121.621 121.223 -0.430 0.000 2.191 227 L HA 0.046 4.424 4.340 0.063 0.000 0.212 227 L C 2.172 178.783 176.870 -0.432 0.000 1.103 227 L CA 1.216 55.664 54.840 -0.654 0.000 0.769 227 L CB -0.652 40.669 42.059 -1.229 0.000 0.908 227 L HN 0.304 nan 8.230 nan 0.000 0.438 228 I N -0.855 119.681 120.570 -0.056 0.000 2.202 228 I HA -0.283 3.924 4.170 0.063 0.000 0.242 228 I C 2.406 178.543 176.117 0.034 0.000 1.091 228 I CA 1.389 62.783 61.300 0.156 0.000 1.368 228 I CB -0.541 37.606 38.000 0.244 0.000 1.058 228 I HN 0.460 nan 8.210 nan 0.000 0.410 229 H N -0.052 119.030 119.070 0.021 0.000 2.548 229 H HA 0.120 4.706 4.556 0.049 0.000 0.265 229 H C 1.716 177.031 175.328 -0.022 0.000 0.969 229 H CA 0.451 56.503 56.048 0.006 0.000 1.155 229 H CB 0.057 29.824 29.762 0.008 0.000 1.394 229 H HN 0.355 nan 8.280 nan 0.000 0.570 230 M N 0.858 120.295 119.600 -0.271 0.000 2.382 230 M HA 0.141 4.659 4.480 0.063 0.000 0.247 230 M C 0.337 176.557 176.300 -0.132 0.000 1.104 230 M CA -0.179 55.014 55.300 -0.178 0.000 1.030 230 M CB 0.751 33.185 32.600 -0.275 0.000 1.424 230 M HN -0.010 nan 8.290 nan 0.000 0.486 231 S N 1.328 116.955 115.700 -0.122 0.000 2.585 231 S HA 0.243 4.750 4.470 0.063 0.000 0.273 231 S C 0.513 175.103 174.600 -0.017 0.000 1.339 231 S CA -0.191 57.968 58.200 -0.069 0.000 1.028 231 S CB 0.767 63.950 63.200 -0.028 0.000 0.906 231 S HN 0.469 nan 8.310 nan 0.000 0.528 232 T N -0.571 113.979 114.554 -0.006 0.000 2.910 232 T HA 0.507 4.895 4.350 0.063 0.000 0.287 232 T C -2.493 172.219 174.700 0.019 0.000 1.050 232 T CA -1.974 60.132 62.100 0.008 0.000 1.011 232 T CB 0.994 69.862 68.868 0.001 0.000 1.195 232 T HN 0.165 nan 8.240 nan 0.000 0.540 233 P HA 0.031 nan 4.420 nan 0.000 0.221 233 P C 0.874 178.187 177.300 0.023 0.000 1.145 233 P CA 0.943 64.057 63.100 0.023 0.000 0.795 233 P CB 0.126 31.837 31.700 0.018 0.000 0.775 234 E N -1.421 118.791 120.200 0.020 0.000 2.472 234 E HA 0.099 4.487 4.350 0.063 0.000 0.196 234 E C -0.347 176.273 176.600 0.032 0.000 1.033 234 E CA 0.136 56.550 56.400 0.022 0.000 0.886 234 E CB 0.573 30.282 29.700 0.014 0.000 0.944 234 E HN 0.013 nan 8.360 nan 0.000 0.492 235 V N 1.694 121.627 119.914 0.032 0.000 2.509 235 V HA 0.154 4.312 4.120 0.063 0.000 0.289 235 V C -0.960 175.164 176.094 0.050 0.000 1.026 235 V CA -1.119 61.210 62.300 0.047 0.000 0.872 235 V CB 1.588 33.423 31.823 0.019 0.000 1.017 235 V HN -0.054 nan 8.190 nan 0.000 0.436 236 D N 3.986 124.434 120.400 0.080 0.000 2.380 236 D HA 0.372 5.049 4.640 0.063 0.000 0.230 236 D C 0.992 177.337 176.300 0.076 0.000 1.154 236 D CA -0.197 53.853 54.000 0.082 0.000 0.859 236 D CB 1.451 42.306 40.800 0.093 0.000 1.045 236 D HN 0.458 nan 8.370 nan 0.000 0.495 237 L N 2.965 124.158 121.223 -0.049 0.000 2.191 237 L HA -0.112 4.265 4.340 0.063 0.000 0.212 237 L C 1.720 178.469 176.870 -0.202 0.000 1.103 237 L CA 0.578 55.337 54.840 -0.135 0.000 0.769 237 L CB -0.387 41.447 42.059 -0.375 0.000 0.908 237 L HN 0.391 nan 8.230 nan 0.000 0.438 238 F N 0.522 120.439 119.950 -0.055 0.000 2.408 238 F HA -0.147 4.395 4.527 0.025 0.000 0.300 238 F C 2.251 178.010 175.800 -0.069 0.000 1.090 238 F CA 1.001 58.974 58.000 -0.044 0.000 1.427 238 F CB -0.577 38.417 39.000 -0.009 0.000 1.070 238 F HN -0.031 nan 8.300 nan 0.000 0.549 239 K N -0.704 119.661 120.400 -0.058 0.000 2.515 239 K HA -0.109 4.248 4.320 0.063 0.000 0.196 239 K C -0.374 175.801 176.600 -0.709 0.000 1.038 239 K CA 0.816 56.864 56.287 -0.398 0.000 0.967 239 K CB -0.229 31.928 32.500 -0.572 0.000 0.780 239 K HN 0.323 nan 8.250 nan 0.000 0.483 240 Y N 0.520 120.841 120.300 0.035 0.000 2.553 240 Y HA 0.173 4.759 4.550 0.059 0.000 0.369 240 Y C -1.666 174.281 175.900 0.079 0.000 0.964 240 Y CA -1.700 56.418 58.100 0.029 0.000 1.156 240 Y CB 0.776 39.222 38.460 -0.022 0.000 1.218 240 Y HN 0.028 nan 8.280 nan 0.000 0.630 241 P HA 0.072 nan 4.420 nan 0.000 0.245 241 P C 1.345 178.775 177.300 0.217 0.000 1.206 241 P CA 0.590 63.870 63.100 0.300 0.000 0.781 241 P CB 0.532 32.392 31.700 0.266 0.000 0.994 242 G N 0.353 109.252 108.800 0.166 0.000 2.920 242 G HA2 0.080 4.077 3.960 0.063 0.000 0.208 242 G HA3 0.080 4.077 3.960 0.063 0.000 0.208 242 G C 1.212 176.181 174.900 0.116 0.000 1.159 242 G CA 0.297 45.468 45.100 0.120 0.000 0.784 242 G HN 0.391 nan 8.290 nan 0.000 0.535 243 G N -0.914 107.970 108.800 0.140 0.000 3.523 243 G HA2 0.431 4.429 3.960 0.063 0.000 0.270 243 G HA3 0.431 4.429 3.960 0.063 0.000 0.270 243 G C 0.973 175.946 174.900 0.122 0.000 1.134 243 G CA 0.289 45.453 45.100 0.106 0.000 0.825 243 G HN 1.075 nan 8.290 nan 0.000 0.534 244 G N -0.551 108.341 108.800 0.153 0.000 2.336 244 G HA2 -0.260 3.738 3.960 0.063 0.000 0.194 244 G HA3 -0.260 3.738 3.960 0.063 0.000 0.194 244 G C 0.866 175.945 174.900 0.298 0.000 0.999 244 G CA 0.352 45.562 45.100 0.183 0.000 0.669 244 G HN 0.358 nan 8.290 nan 0.000 0.482 245 F N 2.006 122.045 119.950 0.148 0.000 2.416 245 F HA 0.318 4.882 4.527 0.063 0.000 0.296 245 F C 2.331 178.265 175.800 0.223 0.000 1.099 245 F CA 1.729 59.848 58.000 0.197 0.000 1.427 245 F CB -0.096 38.949 39.000 0.074 0.000 1.079 245 F HN 0.192 nan 8.300 nan 0.000 0.536 246 K N 0.506 120.938 120.400 0.053 0.000 2.071 246 K HA -0.287 4.071 4.320 0.063 0.000 0.217 246 K C 1.628 178.122 176.600 -0.176 0.000 1.054 246 K CA 2.486 58.735 56.287 -0.064 0.000 0.937 246 K CB -0.454 32.050 32.500 0.005 0.000 0.719 246 K HN 0.215 nan 8.250 nan 0.000 0.454 247 D N -0.341 119.955 120.400 -0.173 0.000 2.144 247 D HA -0.124 4.553 4.640 0.063 0.000 0.200 247 D C 1.749 177.820 176.300 -0.382 0.000 0.978 247 D CA 1.006 54.840 54.000 -0.276 0.000 0.833 247 D CB -0.291 40.302 40.800 -0.345 0.000 0.961 247 D HN 0.256 nan 8.370 nan 0.000 0.470 248 F N 1.176 120.902 119.950 -0.372 0.000 2.333 248 F HA -0.135 4.431 4.527 0.065 0.000 0.300 248 F C 2.559 178.048 175.800 -0.517 0.000 1.083 248 F CA 1.227 58.959 58.000 -0.447 0.000 1.395 248 F CB -0.820 37.892 39.000 -0.479 0.000 1.056 248 F HN -0.004 nan 8.300 nan 0.000 0.529 249 T N -2.141 112.163 114.554 -0.416 0.000 3.035 249 T HA -0.160 4.228 4.350 0.063 0.000 0.268 249 T C 2.029 176.631 174.700 -0.165 0.000 1.109 249 T CA 0.636 62.567 62.100 -0.282 0.000 1.119 249 T CB -0.501 68.249 68.868 -0.197 0.000 0.900 249 T HN 0.272 nan 8.240 nan 0.000 0.503 250 R N 0.338 120.733 120.500 -0.175 0.000 2.174 250 R HA -0.132 4.245 4.340 0.063 0.000 0.253 250 R C 2.141 178.362 176.300 -0.131 0.000 1.165 250 R CA 1.508 57.524 56.100 -0.140 0.000 0.984 250 R CB -0.713 29.492 30.300 -0.159 0.000 0.873 250 R HN 0.439 nan 8.270 nan 0.000 0.456 251 I N 0.834 121.295 120.570 -0.181 0.000 2.530 251 I HA -0.215 3.992 4.170 0.063 0.000 0.257 251 I C 1.922 177.958 176.117 -0.135 0.000 1.179 251 I CA 1.360 62.518 61.300 -0.237 0.000 1.440 251 I CB -0.238 37.518 38.000 -0.406 0.000 1.087 251 I HN 0.272 nan 8.210 nan 0.000 0.440 252 A N -0.415 122.359 122.820 -0.077 0.000 2.070 252 A HA -0.224 4.133 4.320 0.063 0.000 0.220 252 A C 2.285 179.864 177.584 -0.008 0.000 1.159 252 A CA 1.567 53.589 52.037 -0.025 0.000 0.656 252 A CB -0.527 18.455 19.000 -0.030 0.000 0.800 252 A HN 0.465 nan 8.150 nan 0.000 0.453 253 K N 0.099 120.487 120.400 -0.021 0.000 2.418 253 K HA 0.125 4.483 4.320 0.063 0.000 0.195 253 K C 0.401 177.020 176.600 0.032 0.000 1.035 253 K CA 0.033 56.312 56.287 -0.012 0.000 1.003 253 K CB 0.100 32.580 32.500 -0.034 0.000 0.793 253 K HN 0.334 nan 8.250 nan 0.000 0.494 254 S N 1.382 117.131 115.700 0.081 0.000 2.584 254 S HA -0.024 4.483 4.470 0.063 0.000 0.270 254 S C -0.206 174.534 174.600 0.234 0.000 1.346 254 S CA -0.377 57.952 58.200 0.215 0.000 1.018 254 S CB 0.697 64.045 63.200 0.247 0.000 0.899 254 S HN 0.164 nan 8.310 nan 0.000 0.542 255 D N 1.260 121.824 120.400 0.273 0.000 2.373 255 D HA 0.356 5.033 4.640 0.063 0.000 0.227 255 D C -1.913 174.535 176.300 0.247 0.000 1.091 255 D CA -2.331 51.769 54.000 0.167 0.000 0.840 255 D CB 1.360 42.182 40.800 0.037 0.000 1.060 255 D HN 0.026 nan 8.370 nan 0.000 0.502 256 P HA -0.064 nan 4.420 nan 0.000 0.216 256 P C 1.540 178.880 177.300 0.065 0.000 1.150 256 P CA 0.888 64.089 63.100 0.169 0.000 0.837 256 P CB 0.327 32.090 31.700 0.105 0.000 0.786 257 I N -1.678 118.903 120.570 0.019 0.000 2.202 257 I HA -0.227 3.981 4.170 0.063 0.000 0.242 257 I C 2.537 178.590 176.117 -0.107 0.000 1.091 257 I CA 1.427 62.705 61.300 -0.038 0.000 1.368 257 I CB -0.567 37.411 38.000 -0.037 0.000 1.058 257 I HN -0.046 nan 8.210 nan 0.000 0.410 258 M N 0.284 119.791 119.600 -0.156 0.000 2.080 258 M HA -0.272 4.245 4.480 0.063 0.000 0.260 258 M C 2.291 178.274 176.300 -0.527 0.000 1.068 258 M CA 2.336 57.432 55.300 -0.341 0.000 1.109 258 M CB -0.266 32.093 32.600 -0.401 0.000 1.342 258 M HN 0.182 nan 8.290 nan 0.000 0.405 259 W N 0.219 121.352 121.300 -0.279 0.000 2.338 259 W HA -0.174 4.525 4.660 0.065 0.000 0.304 259 W C 2.705 178.869 176.519 -0.591 0.000 1.212 259 W CA 1.088 58.109 57.345 -0.541 0.000 1.264 259 W CB -0.464 28.762 29.460 -0.390 0.000 1.142 259 W HN 0.245 nan 8.180 nan 0.000 0.512 260 R N 0.982 121.427 120.500 -0.092 0.000 2.094 260 R HA -0.196 4.181 4.340 0.063 0.000 0.239 260 R C 1.424 177.686 176.300 -0.064 0.000 1.137 260 R CA 2.381 58.468 56.100 -0.021 0.000 0.943 260 R CB -0.927 29.361 30.300 -0.021 0.000 0.850 260 R HN 0.157 nan 8.270 nan 0.000 0.433 261 D N 0.195 120.499 120.400 -0.159 0.000 2.117 261 D HA -0.103 4.574 4.640 0.063 0.000 0.198 261 D C 2.073 178.242 176.300 -0.217 0.000 0.982 261 D CA 1.044 54.940 54.000 -0.174 0.000 0.828 261 D CB -0.227 40.440 40.800 -0.222 0.000 0.967 261 D HN 0.316 nan 8.370 nan 0.000 0.464 262 I N 0.436 120.779 120.570 -0.377 0.000 2.179 262 I HA -0.262 3.946 4.170 0.063 0.000 0.242 262 I C 2.132 178.135 176.117 -0.189 0.000 1.088 262 I CA 0.686 61.720 61.300 -0.444 0.000 1.357 262 I CB -0.227 37.263 38.000 -0.850 0.000 1.051 262 I HN -0.125 nan 8.210 nan 0.000 0.409 263 F N 1.031 120.956 119.950 -0.043 0.000 2.087 263 F HA -0.262 4.300 4.527 0.059 0.000 0.299 263 F C 2.382 178.182 175.800 0.000 0.000 1.100 263 F CA 1.449 59.462 58.000 0.022 0.000 1.226 263 F CB -1.260 37.775 39.000 0.057 0.000 0.983 263 F HN 0.006 nan 8.300 nan 0.000 0.479 264 L N -0.803 120.510 121.223 0.150 0.000 2.072 264 L HA -0.161 4.216 4.340 0.063 0.000 0.205 264 L C 2.411 179.312 176.870 0.053 0.000 1.079 264 L CA 1.524 56.412 54.840 0.081 0.000 0.752 264 L CB -0.637 41.444 42.059 0.036 0.000 0.906 264 L HN 0.065 nan 8.230 nan 0.000 0.436 265 E N 0.584 120.791 120.200 0.011 0.000 2.150 265 E HA -0.202 4.186 4.350 0.063 0.000 0.193 265 E C 1.381 178.015 176.600 0.057 0.000 0.985 265 E CA 0.884 57.285 56.400 0.002 0.000 0.814 265 E CB 0.031 29.690 29.700 -0.068 0.000 0.752 265 E HN 0.194 nan 8.360 nan 0.000 0.466 266 N N 0.056 118.812 118.700 0.093 0.000 2.321 266 N HA 0.020 4.798 4.740 0.063 0.000 0.242 266 N C 0.474 176.101 175.510 0.195 0.000 1.141 266 N CA 0.087 53.244 53.050 0.179 0.000 0.864 266 N CB -0.002 38.653 38.487 0.279 0.000 1.100 266 N HN 0.224 nan 8.380 nan 0.000 0.510 267 K N -0.287 120.200 120.400 0.145 0.000 2.127 267 K HA -0.256 4.102 4.320 0.063 0.000 0.208 267 K C 1.489 178.163 176.600 0.122 0.000 1.047 267 K CA 1.538 57.902 56.287 0.128 0.000 0.927 267 K CB -0.094 32.460 32.500 0.089 0.000 0.716 267 K HN 0.360 nan 8.250 nan 0.000 0.450 268 E N 0.995 121.270 120.200 0.126 0.000 2.076 268 E HA -0.124 4.264 4.350 0.063 0.000 0.190 268 E C 1.801 178.488 176.600 0.145 0.000 0.979 268 E CA 0.722 57.193 56.400 0.118 0.000 0.807 268 E CB 0.062 29.827 29.700 0.109 0.000 0.761 268 E HN 0.338 nan 8.360 nan 0.000 0.454 269 N N 0.460 119.269 118.700 0.182 0.000 2.216 269 N HA -0.111 4.666 4.740 0.063 0.000 0.183 269 N C 1.965 177.578 175.510 0.173 0.000 1.017 269 N CA 1.184 54.353 53.050 0.198 0.000 0.861 269 N CB 0.021 38.649 38.487 0.235 0.000 0.986 269 N HN 0.093 nan 8.380 nan 0.000 0.428 270 V N 1.866 121.907 119.914 0.212 0.000 2.343 270 V HA -0.203 3.955 4.120 0.063 0.000 0.247 270 V C 2.446 178.600 176.094 0.100 0.000 1.051 270 V CA 1.231 63.647 62.300 0.193 0.000 1.036 270 V CB -0.344 31.621 31.823 0.237 0.000 0.654 270 V HN 0.234 nan 8.190 nan 0.000 0.451 271 M N -0.268 119.385 119.600 0.089 0.000 2.099 271 M HA -0.148 4.369 4.480 0.063 0.000 0.262 271 M C 2.152 178.501 176.300 0.082 0.000 1.067 271 M CA 1.666 57.005 55.300 0.066 0.000 1.124 271 M CB -1.236 31.400 32.600 0.059 0.000 1.353 271 M HN 0.280 nan 8.290 nan 0.000 0.410 272 K N 0.144 120.605 120.400 0.103 0.000 2.113 272 K HA -0.117 4.241 4.320 0.063 0.000 0.208 272 K C 2.081 178.740 176.600 0.098 0.000 1.047 272 K CA 1.622 57.979 56.287 0.116 0.000 0.928 272 K CB -0.267 32.332 32.500 0.165 0.000 0.716 272 K HN 0.332 nan 8.250 nan 0.000 0.446 273 A N 1.083 123.946 122.820 0.071 0.000 1.898 273 A HA -0.108 4.250 4.320 0.063 0.000 0.216 273 A C 2.089 179.735 177.584 0.104 0.000 1.181 273 A CA 1.135 53.199 52.037 0.044 0.000 0.620 273 A CB -0.465 18.541 19.000 0.011 0.000 0.819 273 A HN 0.171 nan 8.150 nan 0.000 0.442 274 I N -0.565 120.060 120.570 0.092 0.000 2.226 274 I HA -0.249 3.959 4.170 0.063 0.000 0.245 274 I C 2.566 178.796 176.117 0.188 0.000 1.100 274 I CA 1.423 62.795 61.300 0.121 0.000 1.374 274 I CB -0.340 37.686 38.000 0.043 0.000 1.057 274 I HN 0.446 nan 8.210 nan 0.000 0.413 275 E N 0.683 120.960 120.200 0.128 0.000 2.058 275 E HA -0.219 4.168 4.350 0.063 0.000 0.194 275 E C 2.243 178.916 176.600 0.121 0.000 0.997 275 E CA 1.483 57.951 56.400 0.113 0.000 0.801 275 E CB -0.271 29.483 29.700 0.090 0.000 0.746 275 E HN 0.593 nan 8.360 nan 0.000 0.450 276 G N 0.340 109.217 108.800 0.128 0.000 2.408 276 G HA2 -0.259 3.739 3.960 0.063 0.000 0.217 276 G HA3 -0.259 3.739 3.960 0.063 0.000 0.217 276 G C 1.343 176.321 174.900 0.129 0.000 1.150 276 G CA 0.354 45.522 45.100 0.112 0.000 0.776 276 G HN 0.258 nan 8.290 nan 0.000 0.542 277 F N 1.641 121.615 119.950 0.040 0.000 2.065 277 F HA -0.107 4.458 4.527 0.063 0.000 0.298 277 F C 2.639 178.473 175.800 0.057 0.000 1.112 277 F CA 2.243 60.271 58.000 0.048 0.000 1.212 277 F CB -0.166 38.857 39.000 0.039 0.000 0.975 277 F HN 0.248 nan 8.300 nan 0.000 0.476 278 E N -0.029 120.254 120.200 0.139 0.000 2.118 278 E HA -0.288 4.100 4.350 0.063 0.000 0.195 278 E C 2.130 178.695 176.600 -0.059 0.000 0.992 278 E CA 1.492 57.901 56.400 0.013 0.000 0.804 278 E CB -0.206 29.555 29.700 0.103 0.000 0.741 278 E HN 0.403 nan 8.360 nan 0.000 0.458 279 K N 0.365 120.757 120.400 -0.012 0.000 2.057 279 K HA -0.111 4.247 4.320 0.063 0.000 0.207 279 K C 2.220 178.822 176.600 0.003 0.000 1.049 279 K CA 1.518 57.806 56.287 0.001 0.000 0.931 279 K CB 0.009 32.526 32.500 0.029 0.000 0.714 279 K HN -0.089 nan 8.250 nan 0.000 0.440 280 S N 0.723 116.399 115.700 -0.039 0.000 2.368 280 S HA -0.113 4.395 4.470 0.063 0.000 0.224 280 S C 1.648 176.218 174.600 -0.050 0.000 1.029 280 S CA 1.155 59.365 58.200 0.017 0.000 0.988 280 S CB -0.256 62.912 63.200 -0.054 0.000 0.838 280 S HN 0.322 nan 8.310 nan 0.000 0.462 281 L N 2.332 123.374 121.223 -0.302 0.000 2.072 281 L HA 0.049 4.427 4.340 0.063 0.000 0.205 281 L C 1.518 178.304 176.870 -0.141 0.000 1.079 281 L CA 1.666 56.327 54.840 -0.299 0.000 0.752 281 L CB -0.984 40.777 42.059 -0.497 0.000 0.906 281 L HN 0.252 nan 8.230 nan 0.000 0.436 282 N N -1.428 117.218 118.700 -0.091 0.000 2.104 282 N HA -0.287 4.490 4.740 0.063 0.000 0.190 282 N C 1.835 177.352 175.510 0.012 0.000 1.024 282 N CA 1.345 54.373 53.050 -0.036 0.000 0.853 282 N CB -0.336 38.139 38.487 -0.020 0.000 1.008 282 N HN 0.600 nan 8.380 nan 0.000 0.424 283 H N 0.378 119.401 119.070 -0.078 0.000 2.352 283 H HA -0.127 4.466 4.556 0.062 0.000 0.299 283 H C 2.289 177.481 175.328 -0.226 0.000 1.097 283 H CA 0.937 56.939 56.048 -0.076 0.000 1.311 283 H CB 0.087 29.879 29.762 0.051 0.000 1.377 283 H HN 0.116 nan 8.280 nan 0.000 0.504 284 L N 1.473 122.540 121.223 -0.261 0.000 2.056 284 L HA -0.117 4.260 4.340 0.063 0.000 0.207 284 L C 2.095 178.804 176.870 -0.268 0.000 1.078 284 L CA 1.671 56.192 54.840 -0.533 0.000 0.749 284 L CB -0.501 41.266 42.059 -0.487 0.000 0.901 284 L HN 0.130 nan 8.230 nan 0.000 0.433 285 K N -0.450 119.859 120.400 -0.151 0.000 2.063 285 K HA -0.180 4.177 4.320 0.063 0.000 0.208 285 K C 1.960 178.515 176.600 -0.074 0.000 1.048 285 K CA 1.722 57.952 56.287 -0.096 0.000 0.928 285 K CB -0.219 32.243 32.500 -0.063 0.000 0.713 285 K HN 0.399 nan 8.250 nan 0.000 0.442 286 E N 0.860 121.033 120.200 -0.046 0.000 2.077 286 E HA -0.170 4.218 4.350 0.063 0.000 0.193 286 E C 2.139 178.721 176.600 -0.030 0.000 0.989 286 E CA 1.033 57.422 56.400 -0.019 0.000 0.800 286 E CB -0.157 29.553 29.700 0.016 0.000 0.746 286 E HN 0.345 nan 8.360 nan 0.000 0.452 287 L N 0.442 121.627 121.223 -0.062 0.000 2.141 287 L HA -0.114 4.263 4.340 0.063 0.000 0.209 287 L C 2.525 179.342 176.870 -0.089 0.000 1.094 287 L CA 0.648 55.438 54.840 -0.083 0.000 0.763 287 L CB -0.345 41.606 42.059 -0.180 0.000 0.908 287 L HN 0.071 nan 8.230 nan 0.000 0.437 288 I N -0.861 119.645 120.570 -0.107 0.000 2.163 288 I HA -0.236 3.971 4.170 0.063 0.000 0.240 288 I C 2.447 178.530 176.117 -0.056 0.000 1.081 288 I CA 1.026 62.275 61.300 -0.085 0.000 1.353 288 I CB -0.225 37.721 38.000 -0.091 0.000 1.054 288 I HN -0.041 nan 8.210 nan 0.000 0.407 289 V N 0.855 120.739 119.914 -0.049 0.000 2.407 289 V HA -0.252 3.906 4.120 0.063 0.000 0.248 289 V C 2.274 178.351 176.094 -0.029 0.000 1.055 289 V CA 1.815 64.094 62.300 -0.036 0.000 1.049 289 V CB -0.777 31.028 31.823 -0.031 0.000 0.662 289 V HN 0.381 nan 8.190 nan 0.000 0.455 290 R N -0.411 120.072 120.500 -0.027 0.000 2.323 290 R HA 0.056 4.434 4.340 0.063 0.000 0.198 290 R C 0.520 176.808 176.300 -0.020 0.000 0.988 290 R CA 0.092 56.180 56.100 -0.020 0.000 1.041 290 R CB -0.180 30.112 30.300 -0.013 0.000 0.926 290 R HN 0.527 nan 8.270 nan 0.000 0.476 291 E N -0.146 120.038 120.200 -0.027 0.000 2.297 291 E HA -0.211 4.177 4.350 0.063 0.000 0.228 291 E C -0.821 175.766 176.600 -0.022 0.000 1.213 291 E CA 0.247 56.631 56.400 -0.027 0.000 0.712 291 E CB -0.831 28.857 29.700 -0.021 0.000 1.202 291 E HN 0.467 nan 8.360 nan 0.000 0.376 292 A N 1.152 123.958 122.820 -0.024 0.000 2.805 292 A HA 0.122 4.480 4.320 0.063 0.000 0.301 292 A C 1.109 178.683 177.584 -0.017 0.000 1.557 292 A CA 0.035 52.063 52.037 -0.014 0.000 1.254 292 A CB 0.098 19.094 19.000 -0.007 0.000 1.114 292 A HN 0.376 nan 8.150 nan 0.000 0.553 293 E N 1.222 121.415 120.200 -0.012 0.000 2.038 293 E HA -0.239 4.149 4.350 0.063 0.000 0.195 293 E C 1.434 178.031 176.600 -0.006 0.000 1.000 293 E CA 2.051 58.444 56.400 -0.012 0.000 0.803 293 E CB 0.054 29.749 29.700 -0.008 0.000 0.750 293 E HN 0.865 nan 8.360 nan 0.000 0.448 294 E N 0.741 120.941 120.200 0.001 0.000 2.072 294 E HA -0.155 4.233 4.350 0.063 0.000 0.190 294 E C 1.927 178.537 176.600 0.017 0.000 0.982 294 E CA 0.931 57.336 56.400 0.009 0.000 0.803 294 E CB -0.036 29.671 29.700 0.011 0.000 0.755 294 E HN 0.217 nan 8.360 nan 0.000 0.453 295 E N 0.178 120.390 120.200 0.020 0.000 2.118 295 E HA -0.199 4.188 4.350 0.063 0.000 0.195 295 E C 1.828 178.444 176.600 0.027 0.000 0.992 295 E CA 0.715 57.137 56.400 0.037 0.000 0.804 295 E CB -0.043 29.684 29.700 0.046 0.000 0.741 295 E HN 0.081 nan 8.360 nan 0.000 0.458 296 L N 0.153 121.369 121.223 -0.011 0.000 2.056 296 L HA -0.121 4.256 4.340 0.063 0.000 0.207 296 L C 2.146 179.030 176.870 0.024 0.000 1.078 296 L CA 1.299 56.114 54.840 -0.041 0.000 0.749 296 L CB -0.512 41.502 42.059 -0.074 0.000 0.901 296 L HN -0.017 nan 8.230 nan 0.000 0.433 297 V N 0.077 120.003 119.914 0.020 0.000 2.252 297 V HA -0.299 3.858 4.120 0.063 0.000 0.249 297 V C 2.699 178.819 176.094 0.044 0.000 1.056 297 V CA 2.007 64.323 62.300 0.028 0.000 1.022 297 V CB -0.630 31.202 31.823 0.015 0.000 0.641 297 V HN 0.466 nan 8.190 nan 0.000 0.445 298 E N -0.926 119.302 120.200 0.048 0.000 2.072 298 E HA -0.229 4.159 4.350 0.063 0.000 0.191 298 E C 2.001 178.636 176.600 0.058 0.000 0.985 298 E CA 1.584 58.011 56.400 0.044 0.000 0.801 298 E CB -0.524 29.201 29.700 0.042 0.000 0.750 298 E HN 0.785 nan 8.360 nan 0.000 0.452 299 Y N 1.369 121.629 120.300 -0.068 0.000 2.114 299 Y HA -0.237 4.351 4.550 0.062 0.000 0.282 299 Y C 2.212 178.066 175.900 -0.078 0.000 1.165 299 Y CA 1.648 59.682 58.100 -0.109 0.000 1.148 299 Y CB -0.176 38.160 38.460 -0.208 0.000 0.972 299 Y HN -0.043 nan 8.280 nan 0.000 0.504 300 L N -0.115 121.213 121.223 0.175 0.000 2.131 300 L HA -0.150 4.228 4.340 0.063 0.000 0.206 300 L C 2.576 179.456 176.870 0.017 0.000 1.087 300 L CA 1.257 56.163 54.840 0.109 0.000 0.767 300 L CB -0.519 41.600 42.059 0.100 0.000 0.917 300 L HN 0.124 nan 8.230 nan 0.000 0.441 301 K N 0.675 121.082 120.400 0.012 0.000 2.026 301 K HA -0.269 4.088 4.320 0.063 0.000 0.208 301 K C 2.070 178.651 176.600 -0.032 0.000 1.048 301 K CA 1.955 58.238 56.287 -0.007 0.000 0.929 301 K CB 0.004 32.504 32.500 0.000 0.000 0.713 301 K HN 0.281 nan 8.250 nan 0.000 0.439 302 E N 0.491 120.658 120.200 -0.055 0.000 2.077 302 E HA -0.176 4.211 4.350 0.063 0.000 0.193 302 E C 1.918 178.457 176.600 -0.102 0.000 0.989 302 E CA 1.513 57.865 56.400 -0.079 0.000 0.800 302 E CB -0.097 29.545 29.700 -0.098 0.000 0.746 302 E HN 0.246 nan 8.360 nan 0.000 0.452 303 V N 0.165 119.991 119.914 -0.147 0.000 2.427 303 V HA -0.228 3.929 4.120 0.063 0.000 0.248 303 V C 2.348 178.405 176.094 -0.062 0.000 1.051 303 V CA 2.294 64.520 62.300 -0.124 0.000 1.048 303 V CB -0.644 31.087 31.823 -0.153 0.000 0.666 303 V HN 0.268 nan 8.190 nan 0.000 0.456 304 K N 0.149 120.524 120.400 -0.042 0.000 2.020 304 K HA -0.194 4.163 4.320 0.063 0.000 0.212 304 K C 2.086 178.670 176.600 -0.026 0.000 1.050 304 K CA 2.774 59.047 56.287 -0.024 0.000 0.929 304 K CB -0.452 32.040 32.500 -0.013 0.000 0.714 304 K HN 0.644 nan 8.250 nan 0.000 0.443 305 I N 1.101 121.654 120.570 -0.029 0.000 2.163 305 I HA -0.301 3.906 4.170 0.063 0.000 0.243 305 I C 2.307 178.407 176.117 -0.028 0.000 1.085 305 I CA 1.378 62.663 61.300 -0.026 0.000 1.347 305 I CB -0.262 37.723 38.000 -0.025 0.000 1.044 305 I HN 0.165 nan 8.210 nan 0.000 0.408 306 K N 0.248 120.626 120.400 -0.037 0.000 2.148 306 K HA -0.171 4.186 4.320 0.063 0.000 0.204 306 K C 2.264 178.844 176.600 -0.033 0.000 1.050 306 K CA 0.932 57.197 56.287 -0.036 0.000 0.942 306 K CB -0.171 32.301 32.500 -0.047 0.000 0.724 306 K HN 0.090 nan 8.250 nan 0.000 0.446 307 R N 1.376 121.856 120.500 -0.033 0.000 2.093 307 R HA 0.115 4.493 4.340 0.063 0.000 0.224 307 R C 2.009 178.293 176.300 -0.026 0.000 1.101 307 R CA 1.184 57.266 56.100 -0.030 0.000 0.979 307 R CB -0.328 29.955 30.300 -0.029 0.000 0.877 307 R HN 0.100 nan 8.270 nan 0.000 0.441 308 M N 0.692 120.278 119.600 -0.023 0.000 2.213 308 M HA -0.118 4.399 4.480 0.063 0.000 0.263 308 M C 1.579 177.868 176.300 -0.018 0.000 1.062 308 M CA 1.744 57.032 55.300 -0.019 0.000 1.105 308 M CB -0.247 32.343 32.600 -0.016 0.000 1.385 308 M HN 0.182 nan 8.290 nan 0.000 0.417 309 E N 0.415 120.603 120.200 -0.019 0.000 2.209 309 E HA -0.118 4.270 4.350 0.063 0.000 0.196 309 E C 0.383 176.973 176.600 -0.016 0.000 0.993 309 E CA 0.620 57.010 56.400 -0.017 0.000 0.819 309 E CB 0.084 29.774 29.700 -0.017 0.000 0.745 309 E HN 0.318 nan 8.360 nan 0.000 0.477 310 I N 0.000 120.559 120.570 -0.019 0.000 2.984 310 I HA 0.000 4.208 4.170 0.063 0.000 0.288 310 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 310 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494