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 3g7k_1_C DATA FIRST_RESID 2 DATA SEQUENCE SDQMRIPCVI MRAGTSKGIF LKGNDLPADQ ELRDKVILRI FGSPDVRQID DATA SEQUENCE GLAGADPLTS KLAIIGPSTH PDADVDYTFA QVSITDAVVD YNGNCGNISA DATA SEQUENCE GVGPFAIDES FVKAVEPMTR VCIHNTNTGK LLYAEVEVED GKAKVSGDCK DATA SEQUENCE IDGVPGTNAP ELMDFSDTAG AATGKVXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDTVRIGHPA GVIPVVSIVK DATA SEQUENCE DGKVEKAALI RTARRIMEGY VYVEKAKLV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 D N 1.771 122.191 120.400 0.033 0.000 2.183 3 D HA 0.123 4.763 4.640 -0.000 0.000 0.203 3 D C 0.815 177.148 176.300 0.054 0.000 0.969 3 D CA 1.076 55.096 54.000 0.033 0.000 0.842 3 D CB 0.233 41.044 40.800 0.017 0.000 0.957 3 D HN 0.679 nan 8.370 nan 0.000 0.484 4 Q N -0.500 119.353 119.800 0.088 0.000 2.445 4 Q HA 0.556 4.896 4.340 -0.000 0.000 0.281 4 Q C -0.411 175.679 176.000 0.150 0.000 1.101 4 Q CA -0.797 55.094 55.803 0.147 0.000 0.833 4 Q CB 2.692 31.578 28.738 0.246 0.000 1.416 4 Q HN 0.085 nan 8.270 nan 0.000 0.451 5 M N -0.811 118.868 119.600 0.131 0.000 2.465 5 M HA 0.601 5.080 4.480 -0.000 0.000 0.316 5 M C -1.022 175.255 176.300 -0.040 0.000 1.121 5 M CA -0.826 54.506 55.300 0.053 0.000 0.934 5 M CB 2.314 34.936 32.600 0.036 0.000 1.692 5 M HN 0.335 nan 8.290 nan 0.000 0.444 6 R N 2.450 122.854 120.500 -0.160 0.000 2.441 6 R HA 0.683 5.023 4.340 -0.000 0.000 0.284 6 R C -1.169 175.116 176.300 -0.025 0.000 1.070 6 R CA -0.108 55.834 56.100 -0.264 0.000 1.047 6 R CB 0.878 30.965 30.300 -0.356 0.000 1.016 6 R HN 0.720 nan 8.270 nan 0.000 0.477 7 I N 4.377 124.965 120.570 0.030 0.000 2.499 7 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 7 I C -2.295 173.866 176.117 0.073 0.000 1.048 7 I CA -2.718 58.632 61.300 0.083 0.000 1.062 7 I CB 2.328 40.360 38.000 0.053 0.000 1.238 7 I HN 0.323 nan 8.210 nan 0.000 0.426 8 P HA 0.127 nan 4.420 nan 0.000 0.269 8 P C -0.925 176.335 177.300 -0.067 0.000 1.215 8 P CA -0.293 62.683 63.100 -0.207 0.000 0.780 8 P CB 0.656 32.259 31.700 -0.162 0.000 0.898 9 C N 2.915 122.167 119.300 -0.080 0.000 3.254 9 C HA 0.564 5.024 4.460 -0.000 0.000 0.405 9 C C -1.118 173.894 174.990 0.038 0.000 1.027 9 C CA -0.362 58.667 59.018 0.019 0.000 1.192 9 C CB 0.325 28.066 27.740 0.000 0.000 1.567 9 C HN 0.587 nan 8.230 nan 0.000 0.582 10 V N 5.496 125.494 119.914 0.140 0.000 3.001 10 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 10 V C -1.065 175.119 176.094 0.150 0.000 1.099 10 V CA -0.691 61.688 62.300 0.132 0.000 0.989 10 V CB 2.145 34.068 31.823 0.165 0.000 1.040 10 V HN 0.904 nan 8.190 nan 0.000 0.434 11 I N 4.648 125.267 120.570 0.083 0.000 2.436 11 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 11 I C -0.263 175.876 176.117 0.036 0.000 1.010 11 I CA -0.464 60.888 61.300 0.086 0.000 1.098 11 I CB 1.972 39.993 38.000 0.034 0.000 1.266 11 I HN 0.554 nan 8.210 nan 0.000 0.434 12 M N 5.171 124.809 119.600 0.064 0.000 2.535 12 M HA 0.492 4.972 4.480 -0.000 0.000 0.314 12 M C -0.345 175.986 176.300 0.052 0.000 1.153 12 M CA -0.732 54.544 55.300 -0.040 0.000 0.924 12 M CB 2.729 35.126 32.600 -0.338 0.000 1.710 12 M HN 0.443 nan 8.290 nan 0.000 0.451 13 R N 1.632 122.142 120.500 0.017 0.000 2.216 13 R HA 0.584 4.924 4.340 -0.000 0.000 0.332 13 R C -1.204 175.120 176.300 0.039 0.000 1.056 13 R CA -0.020 56.105 56.100 0.041 0.000 0.901 13 R CB 0.617 30.932 30.300 0.024 0.000 1.039 13 R HN 0.822 nan 8.270 nan 0.000 0.456 14 A N 4.060 126.932 122.820 0.088 0.000 2.323 14 A HA 0.553 4.873 4.320 -0.000 0.000 0.305 14 A C 0.642 178.269 177.584 0.073 0.000 1.275 14 A CA 0.104 52.195 52.037 0.090 0.000 0.804 14 A CB 1.004 20.116 19.000 0.187 0.000 1.152 14 A HN 1.024 nan 8.150 nan 0.000 0.487 15 G N 2.382 111.210 108.800 0.046 0.000 2.629 15 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.313 15 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.313 15 G C 1.112 176.037 174.900 0.041 0.000 1.217 15 G CA 1.625 46.748 45.100 0.038 0.000 0.994 15 G HN 1.944 nan 8.290 nan 0.000 0.549 16 T N -1.741 112.838 114.554 0.041 0.000 3.122 16 T HA 0.618 4.968 4.350 -0.000 0.000 0.250 16 T C 0.799 175.535 174.700 0.060 0.000 1.067 16 T CA 1.101 63.230 62.100 0.048 0.000 0.966 16 T CB 0.287 69.183 68.868 0.046 0.000 1.002 16 T HN 0.727 nan 8.240 nan 0.000 0.542 17 S N 0.654 116.397 115.700 0.072 0.000 2.704 17 S HA 0.595 5.064 4.470 -0.000 0.000 0.305 17 S C -0.616 174.046 174.600 0.104 0.000 1.107 17 S CA -0.940 57.315 58.200 0.092 0.000 0.993 17 S CB 2.027 65.295 63.200 0.113 0.000 1.110 17 S HN 0.249 nan 8.310 nan 0.000 0.534 18 K N 0.677 121.144 120.400 0.112 0.000 2.274 18 K HA 0.596 4.915 4.320 -0.000 0.000 0.262 18 K C -0.320 176.381 176.600 0.168 0.000 0.961 18 K CA -0.445 55.913 56.287 0.120 0.000 0.833 18 K CB 1.372 33.918 32.500 0.078 0.000 1.102 18 K HN 0.766 nan 8.250 nan 0.000 0.436 19 G N 3.119 112.072 108.800 0.254 0.000 2.453 19 G HA2 0.555 4.515 3.960 -0.000 0.000 0.323 19 G HA3 0.555 4.515 3.960 -0.000 0.000 0.323 19 G C -0.734 174.346 174.900 0.300 0.000 1.198 19 G CA -0.748 44.527 45.100 0.292 0.000 0.959 19 G HN 0.535 nan 8.290 nan 0.000 0.482 20 I N 0.906 121.563 120.570 0.145 0.000 2.312 20 I HA 0.308 4.477 4.170 -0.000 0.000 0.290 20 I C -0.881 175.286 176.117 0.085 0.000 1.008 20 I CA -0.375 60.989 61.300 0.107 0.000 1.226 20 I CB 1.245 39.143 38.000 -0.170 0.000 1.371 20 I HN 0.232 nan 8.210 nan 0.000 0.468 21 F N 7.031 126.965 119.950 -0.027 0.000 2.404 21 F HA 0.566 5.093 4.527 -0.000 0.000 0.354 21 F C -0.126 175.645 175.800 -0.048 0.000 1.122 21 F CA -0.594 57.330 58.000 -0.126 0.000 1.080 21 F CB 1.164 39.975 39.000 -0.314 0.000 1.131 21 F HN 0.169 nan 8.300 nan 0.000 0.471 22 L N 3.781 125.023 121.223 0.032 0.000 2.381 22 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 22 L C -0.650 176.288 176.870 0.112 0.000 0.997 22 L CA -1.174 53.728 54.840 0.103 0.000 0.818 22 L CB 2.243 44.350 42.059 0.080 0.000 1.310 22 L HN 0.466 nan 8.230 nan 0.000 0.416 23 K N 0.972 121.496 120.400 0.205 0.000 2.276 23 K HA 0.212 4.532 4.320 -0.000 0.000 0.283 23 K C 1.117 177.808 176.600 0.152 0.000 1.044 23 K CA 0.071 56.499 56.287 0.235 0.000 0.944 23 K CB 1.468 34.155 32.500 0.312 0.000 1.012 23 K HN 0.833 nan 8.250 nan 0.000 0.472 24 G N 3.386 112.264 108.800 0.130 0.000 2.606 24 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.221 24 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.221 24 G C 1.063 176.017 174.900 0.090 0.000 1.152 24 G CA 1.052 46.208 45.100 0.093 0.000 0.765 24 G HN 0.582 nan 8.290 nan 0.000 0.595 25 N N 0.991 119.757 118.700 0.110 0.000 2.512 25 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 25 N C 1.174 176.731 175.510 0.078 0.000 1.073 25 N CA 0.717 53.819 53.050 0.087 0.000 0.911 25 N CB -0.060 38.480 38.487 0.088 0.000 0.964 25 N HN 0.286 nan 8.380 nan 0.000 0.447 26 D N -0.098 120.355 120.400 0.089 0.000 2.349 26 D HA 0.017 4.656 4.640 -0.000 0.000 0.224 26 D C 0.005 176.346 176.300 0.068 0.000 1.029 26 D CA 0.286 54.334 54.000 0.080 0.000 0.879 26 D CB 0.420 41.274 40.800 0.090 0.000 0.906 26 D HN 0.073 nan 8.370 nan 0.000 0.528 27 L N 0.625 121.885 121.223 0.062 0.000 2.330 27 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 27 L C -2.057 174.837 176.870 0.040 0.000 1.013 27 L CA -2.457 52.414 54.840 0.052 0.000 0.816 27 L CB 1.114 43.203 42.059 0.051 0.000 1.287 27 L HN -0.317 nan 8.230 nan 0.000 0.435 28 P HA 0.037 nan 4.420 nan 0.000 0.264 28 P C -0.100 177.211 177.300 0.017 0.000 1.179 28 P CA 0.264 63.379 63.100 0.025 0.000 0.763 28 P CB 0.626 32.340 31.700 0.024 0.000 0.806 29 A N 2.851 125.679 122.820 0.013 0.000 1.872 29 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 29 A C 0.974 178.555 177.584 -0.005 0.000 1.187 29 A CA 1.044 53.084 52.037 0.005 0.000 0.614 29 A CB -0.913 18.091 19.000 0.007 0.000 0.826 29 A HN 0.606 nan 8.150 nan 0.000 0.442 30 D N -0.203 120.196 120.400 -0.002 0.000 2.434 30 D HA 0.051 4.691 4.640 -0.000 0.000 0.252 30 D C 1.090 177.385 176.300 -0.008 0.000 1.185 30 D CA 0.096 54.093 54.000 -0.006 0.000 0.886 30 D CB 0.496 41.295 40.800 -0.001 0.000 1.148 30 D HN 0.233 nan 8.370 nan 0.000 0.483 31 Q N 2.767 122.554 119.800 -0.021 0.000 2.152 31 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 31 Q C 1.375 177.373 176.000 -0.003 0.000 0.985 31 Q CA 1.097 56.886 55.803 -0.025 0.000 0.863 31 Q CB 0.042 28.750 28.738 -0.050 0.000 0.904 31 Q HN 0.709 nan 8.270 nan 0.000 0.422 32 E N 0.331 120.529 120.200 -0.003 0.000 2.031 32 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 32 E C 2.036 178.641 176.600 0.009 0.000 0.994 32 E CA 0.805 57.207 56.400 0.003 0.000 0.800 32 E CB -0.059 29.642 29.700 0.001 0.000 0.752 32 E HN 0.188 nan 8.360 nan 0.000 0.447 33 L N 1.328 122.557 121.223 0.009 0.000 2.156 33 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 33 L C 2.554 179.436 176.870 0.020 0.000 1.095 33 L CA 1.469 56.318 54.840 0.014 0.000 0.770 33 L CB -0.449 41.619 42.059 0.015 0.000 0.914 33 L HN -0.001 nan 8.230 nan 0.000 0.439 34 R N -0.688 119.824 120.500 0.019 0.000 2.096 34 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 34 R C 1.662 177.981 176.300 0.033 0.000 1.127 34 R CA 1.810 57.927 56.100 0.028 0.000 0.968 34 R CB -0.147 30.167 30.300 0.024 0.000 0.861 34 R HN 0.409 nan 8.270 nan 0.000 0.440 35 D N 0.164 120.581 120.400 0.029 0.000 2.137 35 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 35 D C 1.668 177.967 176.300 -0.002 0.000 0.970 35 D CA 1.051 55.059 54.000 0.014 0.000 0.837 35 D CB -0.049 40.764 40.800 0.021 0.000 0.981 35 D HN 0.186 nan 8.370 nan 0.000 0.475 36 K N 0.401 120.806 120.400 0.008 0.000 2.127 36 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 36 K C 2.054 178.670 176.600 0.026 0.000 1.047 36 K CA 0.772 57.067 56.287 0.013 0.000 0.927 36 K CB -0.055 32.455 32.500 0.016 0.000 0.716 36 K HN -0.011 nan 8.250 nan 0.000 0.450 37 V N 0.951 120.885 119.914 0.034 0.000 2.488 37 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 37 V C 1.990 178.128 176.094 0.074 0.000 1.046 37 V CA 1.297 63.628 62.300 0.052 0.000 1.053 37 V CB -0.234 31.619 31.823 0.050 0.000 0.679 37 V HN 0.258 nan 8.190 nan 0.000 0.458 38 I N -0.349 120.254 120.570 0.056 0.000 2.252 38 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 38 I C 2.261 178.443 176.117 0.108 0.000 1.102 38 I CA 1.543 62.888 61.300 0.075 0.000 1.385 38 I CB -0.261 37.705 38.000 -0.057 0.000 1.064 38 I HN 0.243 nan 8.210 nan 0.000 0.414 39 L N -0.002 121.234 121.223 0.022 0.000 2.083 39 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 39 L C 2.728 179.658 176.870 0.101 0.000 1.083 39 L CA 1.148 56.006 54.840 0.030 0.000 0.752 39 L CB -0.595 41.458 42.059 -0.010 0.000 0.899 39 L HN 0.200 nan 8.230 nan 0.000 0.433 40 R N -0.013 120.543 120.500 0.092 0.000 2.090 40 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 40 R C 2.210 178.578 176.300 0.113 0.000 1.110 40 R CA 1.146 57.301 56.100 0.091 0.000 0.973 40 R CB -0.432 29.911 30.300 0.072 0.000 0.869 40 R HN 0.392 nan 8.270 nan 0.000 0.440 41 I N -0.078 120.581 120.570 0.149 0.000 2.252 41 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 41 I C 1.821 177.981 176.117 0.072 0.000 1.102 41 I CA 1.368 62.741 61.300 0.122 0.000 1.385 41 I CB -0.221 37.874 38.000 0.158 0.000 1.064 41 I HN -0.027 nan 8.210 nan 0.000 0.414 42 F N 0.695 120.644 119.950 -0.003 0.000 2.367 42 F HA 0.101 4.628 4.527 -0.000 0.000 0.298 42 F C 1.893 177.691 175.800 -0.002 0.000 1.094 42 F CA 1.092 59.085 58.000 -0.011 0.000 1.409 42 F CB -0.514 38.464 39.000 -0.038 0.000 1.064 42 F HN 0.192 nan 8.300 nan 0.000 0.528 43 G N 0.361 109.255 108.800 0.158 0.000 2.165 43 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 43 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 43 G C -0.008 174.942 174.900 0.084 0.000 1.035 43 G CA 0.111 45.266 45.100 0.092 0.000 0.744 43 G HN 0.267 nan 8.290 nan 0.000 0.501 44 S N 1.063 116.816 115.700 0.089 0.000 2.549 44 S HA 0.779 5.249 4.470 -0.000 0.000 0.297 44 S C -2.298 172.316 174.600 0.023 0.000 1.115 44 S CA -1.059 57.168 58.200 0.046 0.000 1.059 44 S CB 2.491 65.704 63.200 0.021 0.000 1.046 44 S HN 0.305 nan 8.310 nan 0.000 0.506 45 P HA 0.535 nan 4.420 nan 0.000 0.292 45 P C -1.385 175.923 177.300 0.013 0.000 1.287 45 P CA -0.177 62.926 63.100 0.005 0.000 0.800 45 P CB 0.674 32.371 31.700 -0.005 0.000 0.945 46 D N 2.061 122.470 120.400 0.016 0.000 2.530 46 D HA -0.031 4.609 4.640 -0.000 0.000 0.193 46 D C 0.613 176.924 176.300 0.018 0.000 1.243 46 D CA -0.528 53.481 54.000 0.017 0.000 0.803 46 D CB 0.746 41.559 40.800 0.021 0.000 1.955 46 D HN -0.063 nan 8.370 nan 0.000 0.529 47 V N 4.459 124.381 119.914 0.013 0.000 2.453 47 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 47 V C 2.217 178.321 176.094 0.017 0.000 1.068 47 V CA 2.014 64.322 62.300 0.013 0.000 1.070 47 V CB -0.541 31.288 31.823 0.010 0.000 0.664 47 V HN 0.592 nan 8.190 nan 0.000 0.461 48 R N -1.026 119.485 120.500 0.017 0.000 2.223 48 R HA 0.134 4.474 4.340 -0.000 0.000 0.198 48 R C 0.664 176.978 176.300 0.022 0.000 0.984 48 R CA -0.002 56.109 56.100 0.018 0.000 1.018 48 R CB -0.038 30.270 30.300 0.014 0.000 0.945 48 R HN 0.495 nan 8.270 nan 0.000 0.479 49 Q N 0.487 120.304 119.800 0.028 0.000 2.439 49 Q HA -0.190 4.150 4.340 -0.000 0.000 0.325 49 Q C 0.506 176.521 176.000 0.026 0.000 1.372 49 Q CA 0.013 55.837 55.803 0.036 0.000 0.909 49 Q CB -0.597 28.170 28.738 0.049 0.000 1.167 49 Q HN 0.306 nan 8.270 nan 0.000 0.418 50 I N -0.107 120.475 120.570 0.021 0.000 3.228 50 I HA -0.039 4.131 4.170 -0.000 0.000 0.279 50 I C 0.886 177.013 176.117 0.016 0.000 1.221 50 I CA 1.048 62.357 61.300 0.016 0.000 1.458 50 I CB 0.311 38.319 38.000 0.013 0.000 1.105 50 I HN 0.203 nan 8.210 nan 0.000 0.445 51 D N 1.080 121.493 120.400 0.022 0.000 3.035 51 D HA 0.471 5.111 4.640 -0.000 0.000 0.290 51 D C 0.118 176.438 176.300 0.033 0.000 1.360 51 D CA 0.092 54.107 54.000 0.025 0.000 0.862 51 D CB -0.011 40.804 40.800 0.025 0.000 1.078 51 D HN 0.327 nan 8.370 nan 0.000 0.487 52 G N -0.926 107.889 108.800 0.025 0.000 2.441 52 G HA2 0.126 4.086 3.960 -0.000 0.000 0.294 52 G HA3 0.126 4.086 3.960 -0.000 0.000 0.294 52 G C 0.271 175.158 174.900 -0.022 0.000 1.393 52 G CA -0.664 44.447 45.100 0.018 0.000 0.796 52 G HN 0.121 nan 8.290 nan 0.000 0.494 53 L N 0.543 121.713 121.223 -0.087 0.000 2.179 53 L HA 0.278 4.618 4.340 -0.000 0.000 0.208 53 L C 2.106 178.885 176.870 -0.152 0.000 1.096 53 L CA 1.129 55.889 54.840 -0.133 0.000 0.779 53 L CB -0.334 41.601 42.059 -0.206 0.000 0.922 53 L HN 0.678 nan 8.230 nan 0.000 0.443 54 A N -0.125 122.586 122.820 -0.182 0.000 2.406 54 A HA 0.409 4.728 4.320 -0.000 0.000 0.243 54 A C 0.973 178.547 177.584 -0.016 0.000 1.082 54 A CA 0.371 52.346 52.037 -0.103 0.000 0.786 54 A CB 0.180 19.201 19.000 0.036 0.000 1.029 54 A HN 0.284 nan 8.150 nan 0.000 0.495 55 G N -0.628 108.178 108.800 0.010 0.000 4.098 55 G HA2 0.540 4.500 3.960 -0.000 0.000 0.300 55 G HA3 0.540 4.500 3.960 -0.000 0.000 0.300 55 G C 0.822 175.741 174.900 0.032 0.000 1.187 55 G CA 0.810 45.920 45.100 0.018 0.000 0.964 55 G HN 2.221 nan 8.290 nan 0.000 0.559 56 A N -0.014 122.831 122.820 0.042 0.000 3.420 56 A HA -0.229 4.091 4.320 -0.000 0.000 0.269 56 A C 0.585 178.192 177.584 0.039 0.000 1.122 56 A CA 1.521 53.582 52.037 0.040 0.000 1.023 56 A CB -1.748 17.269 19.000 0.029 0.000 1.099 56 A HN 0.540 nan 8.150 nan 0.000 0.860 57 D N -1.496 118.931 120.400 0.044 0.000 2.198 57 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 57 D C -1.770 174.562 176.300 0.054 0.000 1.010 57 D CA -1.656 52.369 54.000 0.043 0.000 0.880 57 D CB 1.646 42.470 40.800 0.040 0.000 1.209 57 D HN -0.013 nan 8.370 nan 0.000 0.451 58 P HA -0.034 nan 4.420 nan 0.000 0.221 58 P C 1.403 178.749 177.300 0.077 0.000 1.145 58 P CA 0.793 63.926 63.100 0.054 0.000 0.795 58 P CB 0.260 31.985 31.700 0.042 0.000 0.775 59 L N -1.386 119.880 121.223 0.072 0.000 2.552 59 L HA 0.012 4.352 4.340 -0.000 0.000 0.227 59 L C 1.196 178.124 176.870 0.097 0.000 1.146 59 L CA 1.496 56.386 54.840 0.083 0.000 0.858 59 L CB -0.830 41.270 42.059 0.069 0.000 0.969 59 L HN 0.157 nan 8.230 nan 0.000 0.451 60 T N -6.300 108.310 114.554 0.094 0.000 3.288 60 T HA 0.118 4.468 4.350 -0.000 0.000 0.293 60 T C 0.606 175.381 174.700 0.126 0.000 1.008 60 T CA -0.203 61.953 62.100 0.093 0.000 0.929 60 T CB 0.473 69.376 68.868 0.059 0.000 1.152 60 T HN -0.025 nan 8.240 nan 0.000 0.517 61 S N 2.079 117.888 115.700 0.181 0.000 2.474 61 S HA 0.338 4.808 4.470 -0.000 0.000 0.224 61 S C -0.301 174.474 174.600 0.293 0.000 1.209 61 S CA -0.799 57.595 58.200 0.324 0.000 1.212 61 S CB -0.288 63.035 63.200 0.206 0.000 1.137 61 S HN 0.619 nan 8.310 nan 0.000 0.446 62 K N 0.972 121.566 120.400 0.322 0.000 2.328 62 K HA 0.646 4.966 4.320 -0.000 0.000 0.246 62 K C -1.300 175.401 176.600 0.168 0.000 0.955 62 K CA -1.075 55.279 56.287 0.112 0.000 0.817 62 K CB 1.762 34.374 32.500 0.186 0.000 1.208 62 K HN 0.218 nan 8.250 nan 0.000 0.432 63 L N 0.829 121.958 121.223 -0.156 0.000 2.329 63 L HA 0.665 5.005 4.340 -0.000 0.000 0.279 63 L C -1.355 175.370 176.870 -0.242 0.000 1.014 63 L CA -0.271 54.499 54.840 -0.117 0.000 0.814 63 L CB 1.856 43.757 42.059 -0.264 0.000 1.257 63 L HN 0.920 nan 8.230 nan 0.000 0.424 64 A N 6.331 128.921 122.820 -0.384 0.000 2.311 64 A HA 0.711 5.031 4.320 -0.000 0.000 0.306 64 A C -0.846 176.551 177.584 -0.311 0.000 1.189 64 A CA -0.404 51.399 52.037 -0.390 0.000 0.791 64 A CB 0.341 18.719 19.000 -1.038 0.000 1.172 64 A HN 0.678 nan 8.150 nan 0.000 0.481 65 I N 3.924 124.427 120.570 -0.112 0.000 2.331 65 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 65 I C -0.612 175.481 176.117 -0.039 0.000 0.998 65 I CA -0.451 60.809 61.300 -0.066 0.000 1.267 65 I CB 1.189 39.178 38.000 -0.018 0.000 1.386 65 I HN 0.405 nan 8.210 nan 0.000 0.476 66 I N 5.128 125.655 120.570 -0.072 0.000 2.433 66 I HA 0.689 4.858 4.170 -0.000 0.000 0.292 66 I C 0.443 176.523 176.117 -0.061 0.000 1.001 66 I CA -0.216 61.018 61.300 -0.111 0.000 1.119 66 I CB 1.194 39.040 38.000 -0.257 0.000 1.289 66 I HN 0.689 nan 8.210 nan 0.000 0.438 67 G N 6.167 114.917 108.800 -0.083 0.000 2.721 67 G HA2 0.730 4.690 3.960 -0.000 0.000 0.296 67 G HA3 0.730 4.690 3.960 -0.000 0.000 0.296 67 G C -3.283 171.679 174.900 0.104 0.000 1.383 67 G CA -1.098 44.038 45.100 0.060 0.000 0.788 67 G HN 0.282 nan 8.290 nan 0.000 0.500 68 P HA 0.283 nan 4.420 nan 0.000 0.271 68 P C 0.131 177.530 177.300 0.166 0.000 1.218 68 P CA -0.180 63.070 63.100 0.250 0.000 0.780 68 P CB 1.238 33.068 31.700 0.215 0.000 0.901 69 S N 1.279 117.078 115.700 0.165 0.000 2.549 69 S HA 0.060 4.530 4.470 -0.000 0.000 0.286 69 S C 0.917 175.602 174.600 0.142 0.000 1.314 69 S CA 0.315 58.608 58.200 0.155 0.000 1.062 69 S CB -0.438 62.843 63.200 0.135 0.000 0.865 69 S HN 0.482 nan 8.310 nan 0.000 0.498 70 T N 3.391 118.049 114.554 0.174 0.000 3.129 70 T HA 0.225 4.575 4.350 -0.000 0.000 0.267 70 T C -0.500 174.222 174.700 0.037 0.000 1.018 70 T CA -0.172 62.001 62.100 0.121 0.000 0.903 70 T CB -0.398 68.568 68.868 0.162 0.000 1.067 70 T HN 0.795 nan 8.240 nan 0.000 0.549 71 H N 0.373 119.370 119.070 -0.122 0.000 2.727 71 H HA 0.394 4.950 4.556 -0.000 0.000 0.330 71 H C -2.163 173.102 175.328 -0.105 0.000 0.986 71 H CA -1.998 53.909 56.048 -0.235 0.000 1.251 71 H CB 2.142 31.561 29.762 -0.573 0.000 1.493 71 H HN -0.152 nan 8.280 nan 0.000 0.515 72 P HA -0.181 nan 4.420 nan 0.000 0.219 72 P C 0.077 177.464 177.300 0.146 0.000 1.145 72 P CA 1.307 64.425 63.100 0.032 0.000 0.813 72 P CB 0.279 31.946 31.700 -0.056 0.000 0.771 73 D N -2.166 118.460 120.400 0.376 0.000 2.395 73 D HA 0.246 4.886 4.640 -0.000 0.000 0.213 73 D C 0.565 176.914 176.300 0.082 0.000 1.110 73 D CA 0.071 54.206 54.000 0.224 0.000 0.835 73 D CB 0.339 41.284 40.800 0.242 0.000 0.965 73 D HN 0.080 nan 8.370 nan 0.000 0.505 74 A N 0.432 123.295 122.820 0.071 0.000 2.340 74 A HA 0.393 4.713 4.320 -0.000 0.000 0.331 74 A C 0.506 178.124 177.584 0.056 0.000 1.140 74 A CA -0.586 51.447 52.037 -0.007 0.000 0.801 74 A CB 1.489 20.463 19.000 -0.044 0.000 1.234 74 A HN -0.231 nan 8.150 nan 0.000 0.469 75 D N -0.038 120.390 120.400 0.047 0.000 2.249 75 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 75 D C -0.021 176.341 176.300 0.104 0.000 0.962 75 D CA 1.364 55.413 54.000 0.082 0.000 0.860 75 D CB 0.722 41.567 40.800 0.075 0.000 0.955 75 D HN 0.229 nan 8.370 nan 0.000 0.505 76 V N 0.781 120.736 119.914 0.069 0.000 2.924 76 V HA 0.112 4.232 4.120 -0.000 0.000 0.300 76 V C -1.734 174.404 176.094 0.073 0.000 1.227 76 V CA -0.837 61.488 62.300 0.042 0.000 0.954 76 V CB 2.643 34.432 31.823 -0.056 0.000 1.055 76 V HN -0.251 nan 8.190 nan 0.000 0.429 77 D N 3.761 124.212 120.400 0.084 0.000 2.302 77 D HA 0.466 5.105 4.640 -0.000 0.000 0.248 77 D C -1.192 175.148 176.300 0.067 0.000 1.094 77 D CA 0.681 54.736 54.000 0.092 0.000 0.897 77 D CB 1.105 41.963 40.800 0.096 0.000 1.200 77 D HN 0.545 nan 8.370 nan 0.000 0.429 78 Y N 0.502 120.730 120.300 -0.119 0.000 2.332 78 Y HA 0.375 4.925 4.550 -0.000 0.000 0.325 78 Y C -1.484 174.356 175.900 -0.100 0.000 1.054 78 Y CA -0.776 57.253 58.100 -0.119 0.000 1.119 78 Y CB 1.213 39.611 38.460 -0.104 0.000 1.168 78 Y HN 0.171 nan 8.280 nan 0.000 0.439 79 T N 8.153 122.568 114.554 -0.232 0.000 2.772 79 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 79 T C -1.143 173.396 174.700 -0.269 0.000 0.994 79 T CA -0.310 61.614 62.100 -0.294 0.000 0.951 79 T CB 0.229 69.032 68.868 -0.109 0.000 0.933 79 T HN 0.522 nan 8.240 nan 0.000 0.447 80 F N 3.160 122.802 119.950 -0.512 0.000 2.399 80 F HA 0.729 5.255 4.527 -0.000 0.000 0.334 80 F C -0.316 175.358 175.800 -0.209 0.000 1.097 80 F CA -0.759 57.052 58.000 -0.314 0.000 1.076 80 F CB 0.631 39.443 39.000 -0.315 0.000 1.162 80 F HN 0.618 nan 8.300 nan 0.000 0.495 81 A N 4.673 126.634 122.820 -1.432 0.000 2.455 81 A HA 0.518 4.838 4.320 -0.000 0.000 0.300 81 A C -1.605 175.097 177.584 -1.470 0.000 1.040 81 A CA -0.734 50.470 52.037 -1.388 0.000 0.697 81 A CB 1.529 19.877 19.000 -1.086 0.000 1.265 81 A HN 0.690 nan 8.150 nan 0.000 0.407 82 Q N 1.450 120.637 119.800 -1.020 0.000 2.349 82 Q HA 0.521 4.861 4.340 -0.000 0.000 0.254 82 Q C -1.141 174.565 176.000 -0.490 0.000 0.980 82 Q CA -0.047 55.435 55.803 -0.535 0.000 0.924 82 Q CB 1.021 29.640 28.738 -0.199 0.000 1.209 82 Q HN 0.539 nan 8.270 nan 0.000 0.445 83 V N 3.868 123.478 119.914 -0.506 0.000 2.385 83 V HA 0.263 4.383 4.120 -0.000 0.000 0.269 83 V C 0.246 176.181 176.094 -0.265 0.000 1.043 83 V CA -0.584 61.396 62.300 -0.533 0.000 0.906 83 V CB 1.098 32.305 31.823 -1.027 0.000 0.995 83 V HN 0.856 nan 8.190 nan 0.000 0.467 84 S N 4.420 119.995 115.700 -0.208 0.000 2.549 84 S HA 0.241 4.711 4.470 -0.000 0.000 0.286 84 S C 1.096 175.658 174.600 -0.064 0.000 1.314 84 S CA -0.312 57.822 58.200 -0.111 0.000 1.062 84 S CB 0.316 63.457 63.200 -0.099 0.000 0.865 84 S HN 0.502 nan 8.310 nan 0.000 0.498 85 I N 3.712 124.268 120.570 -0.024 0.000 2.277 85 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 85 I C 2.541 178.658 176.117 -0.000 0.000 1.094 85 I CA 1.429 62.733 61.300 0.007 0.000 1.393 85 I CB -0.514 37.497 38.000 0.017 0.000 1.078 85 I HN 0.836 nan 8.210 nan 0.000 0.417 86 T N -3.135 111.413 114.554 -0.010 0.000 3.031 86 T HA 0.112 4.462 4.350 -0.000 0.000 0.254 86 T C 0.527 175.218 174.700 -0.015 0.000 1.060 86 T CA 0.120 62.215 62.100 -0.009 0.000 1.135 86 T CB -0.093 68.771 68.868 -0.008 0.000 0.896 86 T HN 0.004 nan 8.240 nan 0.000 0.472 87 D N 1.212 121.596 120.400 -0.027 0.000 2.269 87 D HA 0.590 5.230 4.640 -0.000 0.000 0.244 87 D C -0.246 176.028 176.300 -0.042 0.000 0.992 87 D CA -0.755 53.226 54.000 -0.031 0.000 0.894 87 D CB 1.592 42.371 40.800 -0.035 0.000 1.248 87 D HN 0.252 nan 8.370 nan 0.000 0.468 88 A N 1.141 123.939 122.820 -0.035 0.000 3.004 88 A HA 0.314 4.633 4.320 -0.000 0.000 0.254 88 A C -0.198 177.350 177.584 -0.059 0.000 1.857 88 A CA -0.027 51.986 52.037 -0.041 0.000 1.460 88 A CB -0.736 18.248 19.000 -0.025 0.000 0.963 88 A HN 0.244 nan 8.150 nan 0.000 0.624 89 V N 0.802 120.663 119.914 -0.088 0.000 2.531 89 V HA 0.276 4.396 4.120 -0.000 0.000 0.301 89 V C -0.410 175.566 176.094 -0.196 0.000 1.034 89 V CA -0.555 61.678 62.300 -0.112 0.000 0.865 89 V CB 1.991 33.758 31.823 -0.093 0.000 0.995 89 V HN 0.191 nan 8.190 nan 0.000 0.424 90 V N 3.492 123.269 119.914 -0.229 0.000 2.311 90 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 90 V C -0.330 175.458 176.094 -0.511 0.000 1.022 90 V CA -0.443 61.601 62.300 -0.427 0.000 0.830 90 V CB 1.445 32.998 31.823 -0.450 0.000 1.012 90 V HN 0.916 nan 8.190 nan 0.000 0.452 91 D N 3.412 123.505 120.400 -0.511 0.000 2.359 91 D HA 0.271 4.911 4.640 -0.000 0.000 0.230 91 D C -0.049 175.983 176.300 -0.445 0.000 1.118 91 D CA -0.190 53.601 54.000 -0.348 0.000 0.844 91 D CB 0.807 41.480 40.800 -0.211 0.000 1.059 91 D HN 0.513 nan 8.370 nan 0.000 0.493 92 Y N 2.109 122.324 120.300 -0.142 0.000 2.583 92 Y HA 0.241 4.791 4.550 -0.000 0.000 0.294 92 Y C 0.404 176.273 175.900 -0.051 0.000 1.170 92 Y CA -0.597 57.425 58.100 -0.130 0.000 1.265 92 Y CB -0.004 38.379 38.460 -0.127 0.000 1.119 92 Y HN 0.238 nan 8.280 nan 0.000 0.522 93 N N 1.920 120.666 118.700 0.076 0.000 2.521 93 N HA 0.426 5.166 4.740 -0.000 0.000 0.236 93 N C 0.408 175.977 175.510 0.099 0.000 1.067 93 N CA 0.523 53.617 53.050 0.073 0.000 0.939 93 N CB 1.107 39.617 38.487 0.038 0.000 1.201 93 N HN 0.568 nan 8.380 nan 0.000 0.511 94 G N 1.532 110.385 108.800 0.088 0.000 2.384 94 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.668 94 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.668 94 G C -1.328 173.566 174.900 -0.010 0.000 1.280 94 G CA -0.913 44.207 45.100 0.033 0.000 0.992 94 G HN 0.501 nan 8.290 nan 0.000 0.512 95 N N -1.308 117.298 118.700 -0.158 0.000 2.319 95 N HA 0.630 5.370 4.740 -0.000 0.000 0.305 95 N C -1.042 174.136 175.510 -0.553 0.000 1.103 95 N CA -0.293 52.585 53.050 -0.286 0.000 0.815 95 N CB 1.906 40.330 38.487 -0.105 0.000 1.288 95 N HN 0.904 nan 8.380 nan 0.000 0.493 96 C N 2.411 121.224 119.300 -0.811 0.000 2.281 96 C HA 0.604 5.064 4.460 -0.000 0.000 0.323 96 C C 1.872 176.747 174.990 -0.192 0.000 1.270 96 C CA -0.394 58.225 59.018 -0.665 0.000 1.559 96 C CB -0.578 26.540 27.740 -1.036 0.000 2.239 96 C HN 0.853 nan 8.230 nan 0.000 0.488 97 G N 3.728 112.448 108.800 -0.134 0.000 2.422 97 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 97 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 97 G C 1.443 176.422 174.900 0.131 0.000 1.146 97 G CA 0.660 45.801 45.100 0.068 0.000 0.769 97 G HN 0.816 nan 8.290 nan 0.000 0.547 98 N N 0.401 119.117 118.700 0.026 0.000 2.106 98 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 98 N C 2.131 177.684 175.510 0.071 0.000 1.029 98 N CA 0.848 53.927 53.050 0.048 0.000 0.848 98 N CB -0.072 38.433 38.487 0.030 0.000 1.007 98 N HN 0.117 nan 8.380 nan 0.000 0.423 99 I N 1.740 122.352 120.570 0.070 0.000 2.286 99 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 99 I C 2.481 178.620 176.117 0.037 0.000 1.115 99 I CA 1.068 62.444 61.300 0.126 0.000 1.392 99 I CB -1.389 36.725 38.000 0.190 0.000 1.065 99 I HN 0.120 nan 8.210 nan 0.000 0.418 100 S N 1.252 116.936 115.700 -0.027 0.000 2.469 100 S HA -0.036 4.434 4.470 -0.000 0.000 0.238 100 S C 2.111 176.633 174.600 -0.129 0.000 0.998 100 S CA 0.768 58.836 58.200 -0.220 0.000 0.957 100 S CB -0.471 62.718 63.200 -0.018 0.000 0.764 100 S HN 0.392 nan 8.310 nan 0.000 0.514 101 A N 1.483 124.293 122.820 -0.018 0.000 2.067 101 A HA 0.322 4.642 4.320 -0.000 0.000 0.219 101 A C 2.215 179.792 177.584 -0.012 0.000 1.158 101 A CA 1.106 53.136 52.037 -0.012 0.000 0.661 101 A CB -1.296 17.718 19.000 0.024 0.000 0.801 101 A HN 0.627 nan 8.150 nan 0.000 0.452 102 G N -0.711 108.109 108.800 0.034 0.000 2.430 102 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 102 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 102 G C 1.422 176.298 174.900 -0.039 0.000 1.146 102 G CA 0.953 46.044 45.100 -0.015 0.000 0.793 102 G HN 0.257 nan 8.290 nan 0.000 0.537 103 V N 1.819 121.726 119.914 -0.011 0.000 2.233 103 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 103 V C 3.162 179.263 176.094 0.012 0.000 1.050 103 V CA 2.229 64.499 62.300 -0.051 0.000 1.010 103 V CB -1.213 30.411 31.823 -0.331 0.000 0.637 103 V HN 0.400 nan 8.190 nan 0.000 0.444 104 G N 0.754 109.534 108.800 -0.032 0.000 2.545 104 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 104 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 104 G C -0.162 174.758 174.900 0.034 0.000 1.218 104 G CA 1.411 46.510 45.100 -0.002 0.000 0.787 104 G HN 0.531 nan 8.290 nan 0.000 0.571 105 P HA -0.139 nan 4.420 nan 0.000 0.216 105 P C 1.617 178.935 177.300 0.031 0.000 1.150 105 P CA 0.901 64.004 63.100 0.005 0.000 0.843 105 P CB -0.166 31.519 31.700 -0.026 0.000 0.787 106 F N 0.466 120.343 119.950 -0.122 0.000 2.146 106 F HA -0.082 4.445 4.527 0.000 0.000 0.298 106 F C 2.161 177.966 175.800 0.008 0.000 1.096 106 F CA 1.413 59.349 58.000 -0.107 0.000 1.275 106 F CB -0.578 38.306 39.000 -0.193 0.000 1.008 106 F HN -0.138 nan 8.300 nan 0.000 0.480 107 A N 0.890 123.886 122.820 0.294 0.000 1.902 107 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 107 A C 2.183 179.862 177.584 0.158 0.000 1.181 107 A CA 2.012 54.193 52.037 0.240 0.000 0.623 107 A CB -1.189 17.905 19.000 0.157 0.000 0.818 107 A HN 0.525 nan 8.150 nan 0.000 0.443 108 I N -0.162 120.450 120.570 0.071 0.000 2.163 108 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 108 I C 1.737 177.840 176.117 -0.024 0.000 1.081 108 I CA 1.570 62.887 61.300 0.028 0.000 1.353 108 I CB -0.387 37.620 38.000 0.011 0.000 1.054 108 I HN 0.186 nan 8.210 nan 0.000 0.407 109 D N 0.473 120.827 120.400 -0.076 0.000 2.264 109 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 109 D C 1.719 177.914 176.300 -0.174 0.000 0.966 109 D CA 0.918 54.843 54.000 -0.125 0.000 0.864 109 D CB -0.130 40.581 40.800 -0.147 0.000 0.933 109 D HN 0.307 nan 8.370 nan 0.000 0.499 110 E N -0.086 119.988 120.200 -0.210 0.000 2.463 110 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 110 E C 0.048 176.573 176.600 -0.125 0.000 1.041 110 E CA -0.077 56.206 56.400 -0.194 0.000 0.879 110 E CB 0.327 29.863 29.700 -0.274 0.000 0.997 110 E HN -0.074 nan 8.360 nan 0.000 0.478 111 S N 0.053 115.713 115.700 -0.067 0.000 3.581 111 S HA -0.198 4.272 4.470 -0.000 0.000 0.354 111 S C 0.670 175.216 174.600 -0.090 0.000 1.059 111 S CA 0.385 58.544 58.200 -0.068 0.000 1.060 111 S CB -1.976 61.161 63.200 -0.105 0.000 0.908 111 S HN 0.322 nan 8.310 nan 0.000 0.475 112 F N 0.191 120.129 119.950 -0.019 0.000 2.367 112 F HA 0.138 4.665 4.527 0.000 0.000 0.298 112 F C 1.132 176.947 175.800 0.025 0.000 1.094 112 F CA 0.695 58.709 58.000 0.024 0.000 1.409 112 F CB 0.492 39.533 39.000 0.068 0.000 1.064 112 F HN 0.201 nan 8.300 nan 0.000 0.528 113 V N 0.088 120.119 119.914 0.194 0.000 2.709 113 V HA 0.226 4.346 4.120 -0.000 0.000 0.308 113 V C -0.389 175.741 176.094 0.061 0.000 1.062 113 V CA -1.528 60.842 62.300 0.116 0.000 0.901 113 V CB 1.896 33.782 31.823 0.106 0.000 1.003 113 V HN -0.127 nan 8.190 nan 0.000 0.425 114 K N 3.575 124.000 120.400 0.042 0.000 2.368 114 K HA 0.582 4.902 4.320 -0.000 0.000 0.282 114 K C 0.146 176.756 176.600 0.018 0.000 1.035 114 K CA 0.128 56.427 56.287 0.021 0.000 0.973 114 K CB 0.994 33.504 32.500 0.016 0.000 0.957 114 K HN 0.919 nan 8.250 nan 0.000 0.474 115 A N 3.825 126.649 122.820 0.007 0.000 2.409 115 A HA 0.371 4.691 4.320 -0.000 0.000 0.262 115 A C -0.791 176.795 177.584 0.003 0.000 1.113 115 A CA -0.603 51.436 52.037 0.004 0.000 0.790 115 A CB 0.407 19.404 19.000 -0.004 0.000 1.046 115 A HN 0.510 nan 8.150 nan 0.000 0.496 116 V N 4.182 124.099 119.914 0.005 0.000 2.409 116 V HA 0.212 4.332 4.120 -0.000 0.000 0.290 116 V C 0.282 176.377 176.094 0.001 0.000 1.017 116 V CA -0.626 61.676 62.300 0.004 0.000 0.841 116 V CB 1.064 32.891 31.823 0.007 0.000 1.003 116 V HN 1.069 nan 8.190 nan 0.000 0.426 117 E N 4.787 124.986 120.200 -0.001 0.000 2.428 117 E HA 0.122 4.472 4.350 -0.000 0.000 0.257 117 E C -1.147 175.452 176.600 -0.002 0.000 1.197 117 E CA -0.860 55.538 56.400 -0.002 0.000 0.974 117 E CB 0.288 29.986 29.700 -0.004 0.000 0.976 117 E HN 0.488 nan 8.360 nan 0.000 0.463 118 P HA -0.287 nan 4.420 nan 0.000 0.234 118 P C -0.158 177.141 177.300 -0.002 0.000 0.687 118 P CA 1.841 64.939 63.100 -0.003 0.000 1.135 118 P CB -0.084 31.614 31.700 -0.003 0.000 0.623 119 M N -2.162 117.437 119.600 -0.001 0.000 2.224 119 M HA 0.343 4.823 4.480 -0.000 0.000 0.281 119 M C -1.400 174.902 176.300 0.004 0.000 1.025 119 M CA 0.076 55.376 55.300 -0.000 0.000 0.954 119 M CB 2.105 34.704 32.600 -0.002 0.000 1.639 119 M HN -0.313 nan 8.290 nan 0.000 0.461 120 T N 4.126 118.684 114.554 0.006 0.000 2.758 120 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 120 T C -0.523 174.188 174.700 0.018 0.000 0.981 120 T CA -0.517 61.591 62.100 0.013 0.000 0.965 120 T CB 0.779 69.656 68.868 0.015 0.000 0.927 120 T HN 0.636 nan 8.240 nan 0.000 0.448 121 R N 3.101 123.617 120.500 0.026 0.000 2.267 121 R HA 0.457 4.797 4.340 -0.000 0.000 0.319 121 R C -1.044 175.289 176.300 0.055 0.000 1.067 121 R CA -0.223 55.903 56.100 0.044 0.000 0.936 121 R CB 0.216 30.545 30.300 0.048 0.000 1.006 121 R HN 0.398 nan 8.270 nan 0.000 0.452 122 V N 5.202 125.147 119.914 0.051 0.000 2.495 122 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 122 V C -0.450 175.652 176.094 0.014 0.000 1.031 122 V CA -1.014 61.306 62.300 0.033 0.000 0.871 122 V CB 1.539 33.368 31.823 0.010 0.000 0.988 122 V HN 0.891 nan 8.190 nan 0.000 0.432 123 C N 7.116 126.409 119.300 -0.012 0.000 2.281 123 C HA 0.716 5.176 4.460 -0.000 0.000 0.325 123 C C -0.159 174.732 174.990 -0.166 0.000 1.282 123 C CA -0.461 58.462 59.018 -0.157 0.000 1.640 123 C CB -0.998 26.684 27.740 -0.097 0.000 2.288 123 C HN 0.797 nan 8.230 nan 0.000 0.507 124 I N 5.714 126.139 120.570 -0.242 0.000 2.354 124 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 124 I C -0.152 175.924 176.117 -0.069 0.000 0.989 124 I CA -0.195 61.036 61.300 -0.115 0.000 1.188 124 I CB 0.949 38.882 38.000 -0.113 0.000 1.342 124 I HN 0.673 nan 8.210 nan 0.000 0.457 125 H N 6.159 125.172 119.070 -0.095 0.000 2.690 125 H HA 0.300 4.856 4.556 -0.000 0.000 0.289 125 H C -0.412 174.922 175.328 0.010 0.000 1.089 125 H CA -0.668 55.327 56.048 -0.088 0.000 1.299 125 H CB 0.417 30.143 29.762 -0.060 0.000 1.405 125 H HN 0.510 nan 8.280 nan 0.000 0.463 126 N N 3.061 121.657 118.700 -0.174 0.000 2.470 126 N HA 0.022 4.762 4.740 -0.000 0.000 0.268 126 N C 0.702 175.905 175.510 -0.512 0.000 1.136 126 N CA 0.321 53.209 53.050 -0.270 0.000 0.961 126 N CB 1.021 39.437 38.487 -0.118 0.000 1.067 126 N HN 0.633 nan 8.380 nan 0.000 0.468 127 T N 2.259 116.530 114.554 -0.471 0.000 2.809 127 T HA -0.031 4.319 4.350 -0.000 0.000 0.260 127 T C 1.270 175.843 174.700 -0.212 0.000 1.039 127 T CA 0.861 62.736 62.100 -0.375 0.000 1.141 127 T CB -0.177 68.528 68.868 -0.272 0.000 0.869 127 T HN 0.590 nan 8.240 nan 0.000 0.437 128 N N 0.619 119.213 118.700 -0.176 0.000 2.272 128 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 128 N C 1.545 177.021 175.510 -0.057 0.000 1.014 128 N CA 1.275 54.276 53.050 -0.081 0.000 0.870 128 N CB -0.121 38.348 38.487 -0.030 0.000 0.975 128 N HN 0.322 nan 8.380 nan 0.000 0.433 129 T N -1.434 113.077 114.554 -0.071 0.000 3.056 129 T HA 0.252 4.602 4.350 -0.000 0.000 0.241 129 T C 1.375 176.081 174.700 0.009 0.000 1.006 129 T CA 0.888 62.972 62.100 -0.025 0.000 1.115 129 T CB 0.523 69.380 68.868 -0.020 0.000 0.939 129 T HN 0.423 nan 8.240 nan 0.000 0.462 130 G N 1.429 110.232 108.800 0.006 0.000 2.234 130 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.235 130 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.235 130 G C 0.142 175.175 174.900 0.222 0.000 0.997 130 G CA -0.183 45.015 45.100 0.164 0.000 0.623 130 G HN 0.333 nan 8.290 nan 0.000 0.514 131 K N 0.503 120.966 120.400 0.104 0.000 2.126 131 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 131 K C 0.711 177.344 176.600 0.054 0.000 1.007 131 K CA -0.573 55.768 56.287 0.090 0.000 0.928 131 K CB 0.819 33.363 32.500 0.073 0.000 1.013 131 K HN 0.330 nan 8.250 nan 0.000 0.473 132 L N 3.102 124.307 121.223 -0.030 0.000 2.312 132 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 132 L C -0.019 176.688 176.870 -0.272 0.000 1.070 132 L CA -0.697 54.020 54.840 -0.205 0.000 0.805 132 L CB 0.400 42.251 42.059 -0.346 0.000 1.174 132 L HN 0.239 nan 8.230 nan 0.000 0.434 133 L N 2.634 123.636 121.223 -0.368 0.000 2.330 133 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 133 L C -1.215 175.281 176.870 -0.624 0.000 1.013 133 L CA -0.703 53.905 54.840 -0.388 0.000 0.816 133 L CB 1.386 43.292 42.059 -0.255 0.000 1.287 133 L HN 0.325 nan 8.230 nan 0.000 0.435 134 Y N 0.759 120.942 120.300 -0.196 0.000 2.328 134 Y HA 0.672 5.222 4.550 -0.000 0.000 0.336 134 Y C 0.122 175.918 175.900 -0.173 0.000 0.960 134 Y CA -0.729 57.283 58.100 -0.147 0.000 1.134 134 Y CB 2.011 40.405 38.460 -0.109 0.000 1.166 134 Y HN 0.590 nan 8.280 nan 0.000 0.464 135 A N 3.163 125.982 122.820 -0.003 0.000 2.318 135 A HA 0.631 4.951 4.320 -0.000 0.000 0.324 135 A C -0.764 176.823 177.584 0.005 0.000 1.170 135 A CA -0.752 51.263 52.037 -0.036 0.000 0.810 135 A CB 0.791 19.753 19.000 -0.063 0.000 1.198 135 A HN 0.796 nan 8.150 nan 0.000 0.484 136 E N 1.680 121.876 120.200 -0.006 0.000 2.114 136 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 136 E C -1.281 175.315 176.600 -0.006 0.000 0.896 136 E CA -0.354 56.047 56.400 0.000 0.000 0.750 136 E CB 1.550 31.248 29.700 -0.004 0.000 1.121 136 E HN 0.463 nan 8.360 nan 0.000 0.413 137 V N 3.389 123.302 119.914 -0.002 0.000 2.459 137 V HA 0.246 4.366 4.120 -0.000 0.000 0.295 137 V C 0.079 176.171 176.094 -0.004 0.000 1.029 137 V CA -0.932 61.365 62.300 -0.005 0.000 0.874 137 V CB 1.642 33.462 31.823 -0.004 0.000 0.985 137 V HN 0.641 nan 8.190 nan 0.000 0.438 138 E N 2.537 122.734 120.200 -0.006 0.000 2.316 138 E HA 0.446 4.795 4.350 -0.000 0.000 0.275 138 E C -1.072 175.524 176.600 -0.007 0.000 1.029 138 E CA -0.144 56.253 56.400 -0.006 0.000 0.871 138 E CB 1.636 31.332 29.700 -0.006 0.000 1.022 138 E HN 0.486 nan 8.360 nan 0.000 0.418 139 V N 3.467 123.377 119.914 -0.006 0.000 2.588 139 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 139 V C -0.407 175.682 176.094 -0.008 0.000 1.042 139 V CA -0.687 61.608 62.300 -0.008 0.000 0.877 139 V CB 1.890 33.710 31.823 -0.005 0.000 0.996 139 V HN 0.676 nan 8.190 nan 0.000 0.425 140 E N 3.459 123.652 120.200 -0.010 0.000 2.265 140 E HA 0.338 4.688 4.350 -0.000 0.000 0.262 140 E C -1.179 175.414 176.600 -0.012 0.000 0.889 140 E CA -0.428 55.966 56.400 -0.010 0.000 0.789 140 E CB 1.229 30.923 29.700 -0.010 0.000 1.221 140 E HN 0.798 nan 8.360 nan 0.000 0.414 141 D N 3.532 123.925 120.400 -0.012 0.000 2.835 141 D HA -0.178 4.462 4.640 -0.000 0.000 0.230 141 D C 0.680 176.970 176.300 -0.017 0.000 1.130 141 D CA 1.405 55.397 54.000 -0.013 0.000 0.738 141 D CB -1.383 39.408 40.800 -0.014 0.000 1.090 141 D HN 1.003 nan 8.370 nan 0.000 0.433 142 G N -1.097 107.694 108.800 -0.016 0.000 2.184 142 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.264 142 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.264 142 G C 0.334 175.220 174.900 -0.024 0.000 0.975 142 G CA 0.956 46.044 45.100 -0.019 0.000 0.642 142 G HN 0.382 nan 8.290 nan 0.000 0.536 143 K N -0.284 120.102 120.400 -0.024 0.000 2.444 143 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 143 K C 0.234 176.820 176.600 -0.024 0.000 0.993 143 K CA -0.169 56.100 56.287 -0.030 0.000 0.847 143 K CB 1.661 34.141 32.500 -0.034 0.000 1.340 143 K HN 0.713 nan 8.250 nan 0.000 0.446 144 A N 1.793 124.597 122.820 -0.028 0.000 2.488 144 A HA 0.134 4.454 4.320 -0.000 0.000 0.249 144 A C 0.308 177.880 177.584 -0.021 0.000 1.083 144 A CA 0.064 52.087 52.037 -0.023 0.000 0.768 144 A CB 0.067 19.052 19.000 -0.026 0.000 1.017 144 A HN 0.389 nan 8.150 nan 0.000 0.496 145 K N 2.062 122.452 120.400 -0.016 0.000 2.382 145 K HA 0.223 4.543 4.320 -0.000 0.000 0.275 145 K C 0.608 177.199 176.600 -0.015 0.000 1.009 145 K CA 0.171 56.449 56.287 -0.014 0.000 0.970 145 K CB 1.158 33.652 32.500 -0.010 0.000 0.934 145 K HN 0.453 nan 8.250 nan 0.000 0.479 146 V N 1.472 121.378 119.914 -0.014 0.000 3.013 146 V HA -0.002 4.118 4.120 -0.000 0.000 0.238 146 V C 0.399 176.488 176.094 -0.008 0.000 1.161 146 V CA 0.519 62.811 62.300 -0.013 0.000 1.170 146 V CB 0.588 32.402 31.823 -0.015 0.000 0.917 146 V HN 0.632 nan 8.190 nan 0.000 0.478 147 S N -0.110 115.586 115.700 -0.007 0.000 2.610 147 S HA 0.740 5.210 4.470 -0.000 0.000 0.273 147 S C 0.239 174.837 174.600 -0.003 0.000 1.274 147 S CA 0.277 58.475 58.200 -0.004 0.000 1.023 147 S CB 1.463 64.661 63.200 -0.004 0.000 0.962 147 S HN 0.760 nan 8.310 nan 0.000 0.523 148 G N 0.720 109.520 108.800 -0.001 0.000 2.343 148 G HA2 0.257 4.217 3.960 -0.000 0.000 0.289 148 G HA3 0.257 4.217 3.960 -0.000 0.000 0.289 148 G C -2.029 172.872 174.900 0.002 0.000 1.295 148 G CA -0.761 44.339 45.100 -0.000 0.000 0.869 148 G HN 0.542 nan 8.290 nan 0.000 0.522 149 D N -0.058 120.343 120.400 0.003 0.000 2.755 149 D HA 0.261 4.901 4.640 -0.000 0.000 0.257 149 D C -0.165 176.138 176.300 0.006 0.000 1.291 149 D CA 0.002 54.004 54.000 0.004 0.000 0.836 149 D CB 0.847 41.649 40.800 0.004 0.000 1.059 149 D HN 0.467 nan 8.370 nan 0.000 0.486 150 C N 1.352 120.655 119.300 0.007 0.000 2.281 150 C HA 0.375 4.834 4.460 -0.000 0.000 0.325 150 C C -0.054 174.943 174.990 0.012 0.000 1.282 150 C CA -0.580 58.443 59.018 0.009 0.000 1.640 150 C CB 0.441 28.186 27.740 0.007 0.000 2.288 150 C HN 0.002 nan 8.230 nan 0.000 0.507 151 K N 6.010 126.419 120.400 0.015 0.000 2.213 151 K HA 0.574 4.894 4.320 -0.000 0.000 0.270 151 K C -0.528 176.086 176.600 0.025 0.000 1.002 151 K CA -0.241 56.058 56.287 0.020 0.000 0.868 151 K CB 1.054 33.567 32.500 0.021 0.000 1.093 151 K HN 0.866 nan 8.250 nan 0.000 0.454 152 I N -0.172 120.415 120.570 0.028 0.000 2.603 152 I HA 0.445 4.615 4.170 -0.000 0.000 0.300 152 I C -0.377 175.774 176.117 0.055 0.000 1.017 152 I CA -0.918 60.403 61.300 0.035 0.000 1.098 152 I CB 1.753 39.767 38.000 0.023 0.000 1.279 152 I HN 0.189 nan 8.210 nan 0.000 0.437 153 D N 3.726 124.180 120.400 0.091 0.000 2.302 153 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 153 D C 1.043 177.429 176.300 0.144 0.000 1.094 153 D CA 0.951 55.031 54.000 0.134 0.000 0.897 153 D CB 1.560 42.493 40.800 0.222 0.000 1.200 153 D HN 1.068 nan 8.370 nan 0.000 0.429 154 G N 0.642 109.502 108.800 0.101 0.000 2.195 154 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.224 154 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.224 154 G C -0.081 174.854 174.900 0.058 0.000 0.990 154 G CA -0.057 45.095 45.100 0.087 0.000 0.639 154 G HN 0.494 nan 8.290 nan 0.000 0.514 155 V N 1.960 121.903 119.914 0.049 0.000 2.447 155 V HA 0.477 4.597 4.120 -0.000 0.000 0.292 155 V C -2.089 174.022 176.094 0.028 0.000 1.021 155 V CA -1.597 60.724 62.300 0.036 0.000 0.850 155 V CB 1.911 33.754 31.823 0.032 0.000 1.005 155 V HN 0.117 nan 8.190 nan 0.000 0.426 156 P HA 0.321 nan 4.420 nan 0.000 0.264 156 P C 0.677 177.986 177.300 0.016 0.000 1.183 156 P CA 1.708 64.819 63.100 0.018 0.000 0.763 156 P CB 0.409 32.118 31.700 0.015 0.000 0.807 157 G N 1.555 110.363 108.800 0.014 0.000 2.642 157 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.231 157 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.231 157 G C -0.692 174.215 174.900 0.012 0.000 1.338 157 G CA -0.235 44.872 45.100 0.011 0.000 0.883 157 G HN 0.712 nan 8.290 nan 0.000 0.570 158 T N 0.218 114.778 114.554 0.009 0.000 2.893 158 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 158 T C -0.163 174.541 174.700 0.006 0.000 1.027 158 T CA -0.174 61.932 62.100 0.009 0.000 0.988 158 T CB 1.334 70.207 68.868 0.008 0.000 1.043 158 T HN 0.855 nan 8.240 nan 0.000 0.461 159 N N 0.177 118.880 118.700 0.006 0.000 2.774 159 N HA 0.687 5.426 4.740 -0.000 0.000 0.264 159 N C -1.237 174.274 175.510 0.001 0.000 1.415 159 N CA -0.999 52.052 53.050 0.003 0.000 0.815 159 N CB 1.294 39.782 38.487 0.002 0.000 1.514 159 N HN 0.731 nan 8.380 nan 0.000 0.523 160 A N 1.488 124.307 122.820 -0.002 0.000 2.492 160 A HA 0.279 4.599 4.320 -0.000 0.000 0.254 160 A C -2.171 175.412 177.584 -0.002 0.000 1.091 160 A CA -0.636 51.399 52.037 -0.003 0.000 0.768 160 A CB -0.494 18.503 19.000 -0.006 0.000 1.028 160 A HN 0.403 nan 8.150 nan 0.000 0.498 161 P HA 0.177 nan 4.420 nan 0.000 0.271 161 P C -0.616 176.682 177.300 -0.003 0.000 1.216 161 P CA 0.000 63.100 63.100 -0.000 0.000 0.776 161 P CB 0.925 32.626 31.700 0.001 0.000 0.881 162 E N 2.309 122.506 120.200 -0.004 0.000 2.246 162 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 162 E C -1.532 175.061 176.600 -0.011 0.000 0.880 162 E CA -0.994 55.400 56.400 -0.010 0.000 0.762 162 E CB 1.465 31.157 29.700 -0.014 0.000 1.180 162 E HN 0.253 nan 8.360 nan 0.000 0.416 163 L N 4.940 126.153 121.223 -0.016 0.000 2.276 163 L HA 0.373 4.713 4.340 -0.000 0.000 0.286 163 L C -0.862 175.978 176.870 -0.051 0.000 1.061 163 L CA -0.101 54.727 54.840 -0.020 0.000 0.807 163 L CB 0.963 43.013 42.059 -0.015 0.000 1.177 163 L HN 0.602 nan 8.230 nan 0.000 0.429 164 M N 4.218 123.772 119.600 -0.077 0.000 2.205 164 M HA 0.318 4.798 4.480 -0.000 0.000 0.344 164 M C -0.908 175.238 176.300 -0.258 0.000 1.085 164 M CA -0.491 54.675 55.300 -0.223 0.000 1.001 164 M CB 1.244 33.665 32.600 -0.298 0.000 1.626 164 M HN 0.451 nan 8.290 nan 0.000 0.442 165 D N 2.453 122.696 120.400 -0.262 0.000 2.280 165 D HA 0.331 4.971 4.640 -0.000 0.000 0.236 165 D C -0.431 175.725 176.300 -0.240 0.000 1.082 165 D CA -0.238 53.687 54.000 -0.126 0.000 0.834 165 D CB 0.813 41.627 40.800 0.024 0.000 1.100 165 D HN 0.453 nan 8.370 nan 0.000 0.486 166 F N 1.099 121.092 119.950 0.072 0.000 2.695 166 F HA -0.027 4.500 4.527 -0.000 0.000 0.303 166 F C 2.495 178.333 175.800 0.063 0.000 1.091 166 F CA -0.199 57.834 58.000 0.055 0.000 1.300 166 F CB 0.332 39.344 39.000 0.020 0.000 1.071 166 F HN 0.345 nan 8.300 nan 0.000 0.578 167 S N -0.470 115.350 115.700 0.200 0.000 2.428 167 S HA -0.276 4.193 4.470 -0.000 0.000 0.240 167 S C 1.092 175.772 174.600 0.133 0.000 1.036 167 S CA 2.043 60.327 58.200 0.139 0.000 1.009 167 S CB -0.462 62.790 63.200 0.087 0.000 0.803 167 S HN 0.326 nan 8.310 nan 0.000 0.486 168 D N 0.418 120.915 120.400 0.163 0.000 2.340 168 D HA 0.206 4.846 4.640 -0.000 0.000 0.217 168 D C 1.187 177.560 176.300 0.121 0.000 1.081 168 D CA 0.420 54.503 54.000 0.138 0.000 0.842 168 D CB -0.049 40.853 40.800 0.170 0.000 0.934 168 D HN 0.414 nan 8.370 nan 0.000 0.511 169 T N 0.006 114.647 114.554 0.144 0.000 3.055 169 T HA 0.061 4.411 4.350 -0.000 0.000 0.265 169 T C 1.140 175.883 174.700 0.072 0.000 1.111 169 T CA 0.267 62.440 62.100 0.122 0.000 1.118 169 T CB -0.055 68.914 68.868 0.169 0.000 0.909 169 T HN 0.183 nan 8.240 nan 0.000 0.501 170 A N 1.028 123.890 122.820 0.070 0.000 2.553 170 A HA 0.463 4.783 4.320 -0.000 0.000 0.258 170 A C 1.600 179.208 177.584 0.040 0.000 1.069 170 A CA 0.559 52.624 52.037 0.046 0.000 0.767 170 A CB -0.832 18.195 19.000 0.046 0.000 0.997 170 A HN 0.706 nan 8.150 nan 0.000 0.512 171 G N 1.292 110.108 108.800 0.027 0.000 2.284 171 G HA2 0.126 4.086 3.960 -0.000 0.000 0.201 171 G HA3 0.126 4.086 3.960 -0.000 0.000 0.201 171 G C 1.323 176.235 174.900 0.019 0.000 0.998 171 G CA 1.014 46.129 45.100 0.024 0.000 0.651 171 G HN 2.232 nan 8.290 nan 0.000 0.489 172 A N 0.420 123.250 122.820 0.018 0.000 2.259 172 A HA -0.073 4.247 4.320 -0.000 0.000 0.287 172 A C 2.666 180.253 177.584 0.005 0.000 3.655 172 A CA 4.544 56.585 52.037 0.007 0.000 1.024 172 A CB -1.386 17.607 19.000 -0.011 0.000 0.527 172 A HN 2.304 nan 8.150 nan 0.000 0.443 173 A N -3.303 119.517 122.820 -0.000 0.000 2.035 173 A HA 0.304 4.624 4.320 -0.000 0.000 0.208 173 A C 2.250 179.836 177.584 0.004 0.000 1.206 173 A CA 1.773 53.810 52.037 0.001 0.000 0.773 173 A CB -0.833 18.165 19.000 -0.004 0.000 0.878 173 A HN 1.344 nan 8.150 nan 0.000 0.469 174 T N -3.432 111.124 114.554 0.004 0.000 2.737 174 T HA 0.284 4.634 4.350 -0.000 0.000 0.265 174 T C 1.703 176.408 174.700 0.009 0.000 1.038 174 T CA 1.685 63.788 62.100 0.005 0.000 1.144 174 T CB -0.613 68.257 68.868 0.003 0.000 0.866 174 T HN 1.689 nan 8.240 nan 0.000 0.434 175 G N 0.545 109.353 108.800 0.013 0.000 2.176 175 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.232 175 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.232 175 G C -0.076 174.834 174.900 0.016 0.000 0.986 175 G CA 0.169 45.278 45.100 0.016 0.000 0.643 175 G HN 0.804 nan 8.290 nan 0.000 0.522 176 K N -0.558 119.850 120.400 0.013 0.000 2.508 176 K HA 0.691 5.011 4.320 -0.000 0.000 0.260 176 K C 0.585 177.192 176.600 0.012 0.000 0.949 176 K CA -0.543 55.752 56.287 0.013 0.000 0.834 176 K CB 2.644 35.150 32.500 0.010 0.000 1.365 176 K HN 0.203 nan 8.250 nan 0.000 0.437 334 T N 1.689 116.249 114.554 0.011 0.000 2.752 334 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 334 T C 0.572 175.279 174.700 0.012 0.000 0.923 334 T CA -0.468 61.640 62.100 0.012 0.000 1.112 334 T CB 1.407 70.283 68.868 0.012 0.000 0.884 334 T HN 0.043 nan 8.240 nan 0.000 0.525 335 V N 2.193 122.114 119.914 0.013 0.000 2.417 335 V HA 0.632 4.752 4.120 -0.000 0.000 0.291 335 V C 0.067 176.169 176.094 0.013 0.000 1.024 335 V CA -1.333 60.974 62.300 0.012 0.000 0.861 335 V CB 1.150 32.979 31.823 0.010 0.000 0.985 335 V HN 0.728 nan 8.190 nan 0.000 0.436 336 R N 3.998 124.507 120.500 0.016 0.000 2.726 336 R HA 0.751 5.091 4.340 -0.000 0.000 0.272 336 R C -0.612 175.702 176.300 0.025 0.000 1.097 336 R CA -0.161 55.952 56.100 0.022 0.000 1.198 336 R CB 0.782 31.095 30.300 0.023 0.000 1.114 336 R HN 0.824 nan 8.270 nan 0.000 0.550 337 I N -0.771 119.823 120.570 0.039 0.000 2.710 337 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 337 I C -0.051 176.121 176.117 0.091 0.000 1.318 337 I CA -0.508 60.824 61.300 0.053 0.000 1.045 337 I CB 2.429 40.454 38.000 0.042 0.000 1.307 337 I HN 0.778 nan 8.210 nan 0.000 0.424 338 G N 4.264 113.106 108.800 0.071 0.000 3.939 338 G HA2 0.226 4.186 3.960 -0.000 0.000 0.268 338 G HA3 0.226 4.186 3.960 -0.000 0.000 0.268 338 G C 0.162 175.091 174.900 0.049 0.000 1.172 338 G CA -0.264 44.868 45.100 0.054 0.000 1.614 338 G HN 0.839 nan 8.290 nan 0.000 0.639 339 H N -0.627 118.442 119.070 -0.002 0.000 2.895 339 H HA 0.182 4.738 4.556 -0.000 0.000 0.371 339 H C -1.129 174.198 175.328 -0.001 0.000 1.219 339 H CA -0.908 55.138 56.048 -0.003 0.000 1.431 339 H CB 0.358 30.118 29.762 -0.004 0.000 1.414 339 H HN 0.012 nan 8.280 nan 0.000 0.617 340 P HA -0.324 nan 4.420 nan 0.000 0.225 340 P C 0.535 177.661 177.300 -0.291 0.000 1.154 340 P CA 3.025 66.035 63.100 -0.148 0.000 0.885 340 P CB -0.089 31.608 31.700 -0.005 0.000 0.785 341 A N -3.167 119.260 122.820 -0.656 0.000 2.603 341 A HA 0.611 4.931 4.320 -0.000 0.000 0.277 341 A C 0.945 178.286 177.584 -0.405 0.000 1.158 341 A CA 0.649 52.441 52.037 -0.408 0.000 0.962 341 A CB 0.514 19.433 19.000 -0.134 0.000 1.189 341 A HN 0.362 nan 8.150 nan 0.000 0.552 342 G N -1.209 107.237 108.800 -0.590 0.000 2.530 342 G HA2 0.396 4.356 3.960 -0.000 0.000 0.081 342 G HA3 0.396 4.356 3.960 -0.000 0.000 0.081 342 G C -1.236 173.668 174.900 0.007 0.000 1.062 342 G CA 0.294 45.293 45.100 -0.169 0.000 1.108 342 G HN 0.827 nan 8.290 nan 0.000 0.466 343 V N 0.440 120.453 119.914 0.165 0.000 3.040 343 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 343 V C -0.577 175.615 176.094 0.164 0.000 1.115 343 V CA -0.693 61.705 62.300 0.162 0.000 0.998 343 V CB 2.038 33.905 31.823 0.075 0.000 1.042 343 V HN 1.230 nan 8.190 nan 0.000 0.433 344 I N 3.354 123.979 120.570 0.092 0.000 2.702 344 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 344 I C -2.966 173.159 176.117 0.014 0.000 1.342 344 I CA -1.373 59.941 61.300 0.023 0.000 1.063 344 I CB 2.975 40.934 38.000 -0.069 0.000 1.331 344 I HN 0.599 nan 8.210 nan 0.000 0.427 345 P HA 0.522 nan 4.420 nan 0.000 0.293 345 P C -1.352 175.958 177.300 0.015 0.000 1.291 345 P CA -0.406 62.703 63.100 0.015 0.000 0.867 345 P CB 2.038 33.748 31.700 0.017 0.000 1.074 346 V N -0.480 119.445 119.914 0.018 0.000 3.007 346 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 346 V C -0.469 175.641 176.094 0.028 0.000 1.120 346 V CA -0.958 61.359 62.300 0.028 0.000 0.980 346 V CB 2.054 33.894 31.823 0.029 0.000 1.033 346 V HN 0.173 nan 8.190 nan 0.000 0.429 347 V N 2.587 122.523 119.914 0.035 0.000 2.169 347 V HA 0.319 4.439 4.120 -0.000 0.000 0.271 347 V C 0.969 177.081 176.094 0.031 0.000 1.372 347 V CA 0.262 62.579 62.300 0.028 0.000 1.348 347 V CB -0.367 31.470 31.823 0.023 0.000 1.379 347 V HN 0.967 nan 8.190 nan 0.000 0.491 348 S N 2.342 118.058 115.700 0.027 0.000 2.589 348 S HA 0.585 5.055 4.470 -0.000 0.000 0.265 348 S C -0.170 174.442 174.600 0.020 0.000 1.342 348 S CA 0.033 58.249 58.200 0.026 0.000 1.005 348 S CB 0.429 63.640 63.200 0.018 0.000 0.909 348 S HN 0.545 nan 8.310 nan 0.000 0.555 349 I N 2.897 123.479 120.570 0.020 0.000 2.563 349 I HA 0.207 4.377 4.170 -0.000 0.000 0.281 349 I C -1.120 175.006 176.117 0.014 0.000 1.110 349 I CA -0.460 60.848 61.300 0.014 0.000 1.073 349 I CB 1.865 39.872 38.000 0.013 0.000 1.215 349 I HN 0.242 nan 8.210 nan 0.000 0.460 350 V N 6.116 126.036 119.914 0.011 0.000 2.356 350 V HA 0.377 4.497 4.120 -0.000 0.000 0.258 350 V C 0.727 176.826 176.094 0.008 0.000 1.065 350 V CA -0.063 62.242 62.300 0.009 0.000 0.935 350 V CB 0.645 32.473 31.823 0.007 0.000 1.061 350 V HN 0.752 nan 8.190 nan 0.000 0.484 351 K N 2.337 122.742 120.400 0.009 0.000 3.253 351 K HA 0.575 4.895 4.320 -0.000 0.000 0.174 351 K C 0.586 177.191 176.600 0.008 0.000 1.071 351 K CA 1.113 57.404 56.287 0.008 0.000 0.836 351 K CB -0.165 32.340 32.500 0.008 0.000 0.922 351 K HN 1.097 nan 8.250 nan 0.000 0.565 352 D N -0.429 119.976 120.400 0.008 0.000 4.539 352 D HA -0.272 4.368 4.640 -0.000 0.000 0.229 352 D C 1.831 178.137 176.300 0.009 0.000 0.808 352 D CA 2.460 56.464 54.000 0.007 0.000 1.904 352 D CB -1.609 39.195 40.800 0.006 0.000 1.096 352 D HN 1.479 nan 8.370 nan 0.000 0.404 353 G N -1.126 107.680 108.800 0.010 0.000 2.833 353 G HA2 0.574 4.534 3.960 -0.000 0.000 0.214 353 G HA3 0.574 4.534 3.960 -0.000 0.000 0.214 353 G C 0.800 175.710 174.900 0.016 0.000 1.075 353 G CA 1.700 46.808 45.100 0.012 0.000 0.799 353 G HN 1.553 nan 8.290 nan 0.000 0.541 354 K N 0.662 121.071 120.400 0.016 0.000 2.182 354 K HA 0.750 5.070 4.320 -0.000 0.000 0.262 354 K C -0.870 175.742 176.600 0.021 0.000 0.957 354 K CA -0.619 55.679 56.287 0.019 0.000 0.842 354 K CB 1.929 34.438 32.500 0.016 0.000 1.099 354 K HN 0.154 nan 8.250 nan 0.000 0.438 355 V N 2.718 122.648 119.914 0.028 0.000 2.350 355 V HA 0.456 4.576 4.120 -0.000 0.000 0.276 355 V C 1.609 177.721 176.094 0.029 0.000 1.028 355 V CA 0.303 62.622 62.300 0.032 0.000 0.860 355 V CB 0.485 32.334 31.823 0.044 0.000 0.990 355 V HN 1.122 nan 8.190 nan 0.000 0.453 356 E N 4.796 125.009 120.200 0.021 0.000 2.014 356 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 356 E C 0.840 177.447 176.600 0.012 0.000 0.980 356 E CA 1.043 57.450 56.400 0.012 0.000 0.807 356 E CB 0.210 29.913 29.700 0.006 0.000 0.770 356 E HN 0.643 nan 8.360 nan 0.000 0.451 357 K N -1.521 118.892 120.400 0.021 0.000 2.501 357 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 357 K C -1.748 174.884 176.600 0.053 0.000 0.934 357 K CA -0.279 56.025 56.287 0.029 0.000 0.797 357 K CB 2.436 34.943 32.500 0.012 0.000 1.270 357 K HN 0.327 nan 8.250 nan 0.000 0.431 358 A N 1.909 124.783 122.820 0.089 0.000 2.893 358 A HA 0.654 4.974 4.320 -0.000 0.000 0.333 358 A C -1.017 176.667 177.584 0.165 0.000 1.152 358 A CA -0.475 51.637 52.037 0.124 0.000 0.782 358 A CB 0.691 19.784 19.000 0.155 0.000 1.108 358 A HN 0.601 nan 8.150 nan 0.000 0.469 359 A N 2.288 125.171 122.820 0.104 0.000 2.331 359 A HA 0.828 5.148 4.320 -0.000 0.000 0.320 359 A C -0.434 177.200 177.584 0.084 0.000 1.138 359 A CA -0.526 51.559 52.037 0.079 0.000 0.790 359 A CB 0.648 19.666 19.000 0.030 0.000 1.206 359 A HN 1.749 nan 8.150 nan 0.000 0.470 360 L N 0.552 121.833 121.223 0.097 0.000 2.376 360 L HA 0.752 5.092 4.340 -0.000 0.000 0.258 360 L C -1.053 175.846 176.870 0.048 0.000 1.013 360 L CA -1.082 53.804 54.840 0.076 0.000 0.822 360 L CB 1.497 43.615 42.059 0.099 0.000 1.388 360 L HN 0.418 nan 8.230 nan 0.000 0.413 361 I N 2.661 123.250 120.570 0.032 0.000 2.379 361 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 361 I C 0.273 176.404 176.117 0.023 0.000 1.063 361 I CA 0.049 61.361 61.300 0.020 0.000 1.351 361 I CB 0.411 38.420 38.000 0.014 0.000 1.410 361 I HN 0.722 nan 8.210 nan 0.000 0.505 362 R N 3.631 124.143 120.500 0.020 0.000 2.981 362 R HA 0.718 5.058 4.340 -0.000 0.000 0.228 362 R C -0.240 176.067 176.300 0.011 0.000 1.421 362 R CA -0.846 55.267 56.100 0.021 0.000 1.073 362 R CB 0.983 31.302 30.300 0.031 0.000 1.568 362 R HN 0.522 nan 8.270 nan 0.000 0.514 363 T N -0.808 113.753 114.554 0.012 0.000 2.932 363 T HA 0.768 5.118 4.350 -0.000 0.000 0.318 363 T C -1.809 172.894 174.700 0.006 0.000 1.265 363 T CA -0.361 61.743 62.100 0.007 0.000 1.036 363 T CB 1.435 70.309 68.868 0.010 0.000 1.209 363 T HN 0.621 nan 8.240 nan 0.000 0.484 364 A N 3.078 125.895 122.820 -0.005 0.000 2.594 364 A HA 0.978 5.298 4.320 -0.000 0.000 0.295 364 A C -1.152 176.417 177.584 -0.026 0.000 1.071 364 A CA -0.967 51.061 52.037 -0.015 0.000 0.685 364 A CB 1.632 20.615 19.000 -0.029 0.000 1.285 364 A HN 1.006 nan 8.150 nan 0.000 0.405 365 R N 0.556 121.035 120.500 -0.036 0.000 2.663 365 R HA 0.640 4.980 4.340 -0.000 0.000 0.267 365 R C -0.855 175.407 176.300 -0.062 0.000 1.038 365 R CA -0.911 55.162 56.100 -0.044 0.000 0.886 365 R CB 1.351 31.636 30.300 -0.025 0.000 1.249 365 R HN 0.785 nan 8.270 nan 0.000 0.463 366 R N 2.197 122.657 120.500 -0.066 0.000 2.347 366 R HA 0.225 4.565 4.340 -0.000 0.000 0.304 366 R C 0.078 176.355 176.300 -0.037 0.000 1.072 366 R CA -0.089 55.971 56.100 -0.067 0.000 0.980 366 R CB 0.559 30.821 30.300 -0.065 0.000 0.986 366 R HN 0.803 nan 8.270 nan 0.000 0.448 367 I N 3.373 123.928 120.570 -0.026 0.000 2.810 367 I HA 0.115 4.285 4.170 -0.000 0.000 0.262 367 I C 0.887 177.001 176.117 -0.006 0.000 1.131 367 I CA 0.478 61.772 61.300 -0.010 0.000 1.453 367 I CB 0.318 38.318 38.000 0.001 0.000 1.161 367 I HN 0.568 nan 8.210 nan 0.000 0.444 368 M N 0.595 120.193 119.600 -0.004 0.000 2.465 368 M HA 0.298 4.778 4.480 -0.000 0.000 0.284 368 M C -1.826 174.474 176.300 -0.001 0.000 1.212 368 M CA -0.487 54.814 55.300 0.001 0.000 0.910 368 M CB 2.656 35.261 32.600 0.009 0.000 1.725 368 M HN 0.048 nan 8.290 nan 0.000 0.477 369 E N 2.750 122.943 120.200 -0.011 0.000 2.343 369 E HA 0.909 5.259 4.350 -0.000 0.000 0.270 369 E C -0.690 175.879 176.600 -0.052 0.000 0.895 369 E CA -0.744 55.636 56.400 -0.034 0.000 0.767 369 E CB 2.839 32.509 29.700 -0.050 0.000 1.248 369 E HN 0.923 nan 8.360 nan 0.000 0.440 370 G N 0.632 109.351 108.800 -0.136 0.000 2.373 370 G HA2 0.150 4.109 3.960 -0.000 0.000 0.250 370 G HA3 0.150 4.109 3.960 -0.000 0.000 0.250 370 G C -2.072 172.615 174.900 -0.356 0.000 1.304 370 G CA -0.817 44.188 45.100 -0.157 0.000 0.948 370 G HN 0.391 nan 8.290 nan 0.000 0.474 371 Y N 0.044 120.324 120.300 -0.033 0.000 2.350 371 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 371 Y C 0.612 176.431 175.900 -0.134 0.000 0.961 371 Y CA -0.982 57.050 58.100 -0.113 0.000 1.100 371 Y CB 2.057 40.384 38.460 -0.222 0.000 1.179 371 Y HN 0.409 nan 8.280 nan 0.000 0.454 372 V N 2.843 122.773 119.914 0.026 0.000 2.732 372 V HA 0.210 4.330 4.120 -0.000 0.000 0.297 372 V C -0.557 175.508 176.094 -0.047 0.000 1.060 372 V CA -0.947 61.382 62.300 0.048 0.000 1.038 372 V CB 0.113 31.964 31.823 0.048 0.000 1.003 372 V HN 0.570 nan 8.190 nan 0.000 0.481 373 Y N 1.623 121.964 120.300 0.069 0.000 2.419 373 Y HA 0.725 5.275 4.550 -0.000 0.000 0.328 373 Y C 0.133 176.062 175.900 0.047 0.000 1.162 373 Y CA -0.755 57.378 58.100 0.056 0.000 1.174 373 Y CB 1.951 40.435 38.460 0.039 0.000 1.228 373 Y HN 0.358 nan 8.280 nan 0.000 0.473 374 V N 1.689 121.724 119.914 0.201 0.000 2.777 374 V HA 0.180 4.299 4.120 -0.000 0.000 0.306 374 V C -0.789 175.374 176.094 0.116 0.000 1.112 374 V CA -1.244 61.133 62.300 0.128 0.000 0.917 374 V CB 1.975 33.853 31.823 0.090 0.000 1.018 374 V HN 0.768 nan 8.190 nan 0.000 0.426 375 E N 3.314 123.568 120.200 0.089 0.000 2.290 375 E HA 0.216 4.566 4.350 -0.000 0.000 0.277 375 E C 0.510 177.143 176.600 0.054 0.000 1.035 375 E CA -0.271 56.170 56.400 0.068 0.000 0.873 375 E CB 1.121 30.850 29.700 0.049 0.000 1.029 375 E HN 0.538 nan 8.360 nan 0.000 0.419 376 K N 3.033 123.463 120.400 0.050 0.000 2.057 376 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 376 K C 1.802 178.420 176.600 0.031 0.000 1.050 376 K CA 1.418 57.729 56.287 0.040 0.000 0.935 376 K CB -0.072 32.450 32.500 0.037 0.000 0.715 376 K HN 0.598 nan 8.250 nan 0.000 0.439 377 A N 1.427 124.264 122.820 0.027 0.000 2.084 377 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 377 A C 1.376 178.972 177.584 0.021 0.000 1.161 377 A CA 1.495 53.545 52.037 0.021 0.000 0.653 377 A CB -0.249 18.762 19.000 0.018 0.000 0.802 377 A HN 0.137 nan 8.150 nan 0.000 0.457 378 K N -0.590 119.825 120.400 0.025 0.000 2.458 378 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 378 K C 0.039 176.653 176.600 0.024 0.000 1.024 378 K CA 0.194 56.496 56.287 0.024 0.000 1.108 378 K CB 0.067 32.584 32.500 0.028 0.000 0.846 378 K HN 0.486 nan 8.250 nan 0.000 0.518 379 L N 1.598 122.835 121.223 0.024 0.000 3.062 379 L HA 0.123 4.463 4.340 -0.000 0.000 0.255 379 L C 0.334 177.215 176.870 0.018 0.000 1.274 379 L CA -0.475 54.378 54.840 0.022 0.000 1.047 379 L CB 0.289 42.364 42.059 0.027 0.000 1.402 379 L HN -0.211 nan 8.230 nan 0.000 0.550 380 V N 0.000 119.923 119.914 0.015 0.000 2.409 380 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 380 V CA 0.000 62.307 62.300 0.012 0.000 1.235 380 V CB 0.000 31.829 31.823 0.010 0.000 1.184 380 V HN 0.000 nan 8.190 nan 0.000 0.556