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 3a89_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.102 176.117 -0.025 0.000 1.063 19 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 19 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 20 V N 4.009 123.922 119.914 -0.001 0.000 2.427 20 V HA 0.700 4.872 4.120 0.087 0.000 0.286 20 V C 1.153 177.250 176.094 0.005 0.000 1.034 20 V CA 0.492 62.789 62.300 -0.005 0.000 0.893 20 V CB 1.270 33.096 31.823 0.004 0.000 0.982 20 V HN 1.150 nan 8.190 nan 0.000 0.452 21 G N 3.467 112.264 108.800 -0.004 0.000 2.160 21 G HA2 -0.147 3.865 3.960 0.087 0.000 0.251 21 G HA3 -0.147 3.865 3.960 0.087 0.000 0.251 21 G C 0.470 175.382 174.900 0.021 0.000 1.008 21 G CA 0.279 45.376 45.100 -0.004 0.000 0.724 21 G HN 1.291 nan 8.290 nan 0.000 0.514 22 G N -0.678 108.137 108.800 0.026 0.000 2.782 22 G HA2 0.872 4.884 3.960 0.087 0.000 0.201 22 G HA3 0.872 4.884 3.960 0.087 0.000 0.201 22 G C -0.314 174.662 174.900 0.128 0.000 1.374 22 G CA -0.395 44.741 45.100 0.060 0.000 1.039 22 G HN 1.349 nan 8.290 nan 0.000 0.576 23 Y N -3.227 117.053 120.300 -0.034 0.000 2.588 23 Y HA 0.658 5.262 4.550 0.090 0.000 0.343 23 Y C -0.224 175.648 175.900 -0.045 0.000 1.065 23 Y CA -1.304 56.775 58.100 -0.034 0.000 1.038 23 Y CB 0.720 39.163 38.460 -0.028 0.000 1.297 23 Y HN 0.399 nan 8.280 nan 0.000 0.467 24 T N 1.838 116.422 114.554 0.049 0.000 2.784 24 T HA 0.037 4.439 4.350 0.087 0.000 0.291 24 T C 0.858 175.549 174.700 -0.016 0.000 0.942 24 T CA -0.120 61.961 62.100 -0.031 0.000 1.161 24 T CB 0.149 69.033 68.868 0.027 0.000 0.885 24 T HN 0.913 nan 8.240 nan 0.000 0.534 25 c N 2.847 121.335 118.600 -0.187 0.000 2.413 25 c HA 0.281 4.903 4.570 0.087 0.000 0.276 25 c C 1.715 175.811 174.090 0.010 0.000 1.248 25 c CA 0.558 56.802 56.329 -0.141 0.000 1.742 25 c CB -1.653 40.717 42.510 -0.233 0.000 2.017 25 c HN 1.253 nan 8.230 nan 0.000 0.481 26 G N -0.707 108.087 108.800 -0.010 0.000 2.911 26 G HA2 0.398 4.410 3.960 0.087 0.000 0.686 26 G HA3 0.398 4.410 3.960 0.087 0.000 0.686 26 G C -0.446 174.449 174.900 -0.008 0.000 1.136 26 G CA -0.475 44.632 45.100 0.010 0.000 0.764 26 G HN 1.090 nan 8.290 nan 0.000 0.626 27 A N 1.647 124.472 122.820 0.009 0.000 2.561 27 A HA 0.507 4.879 4.320 0.087 0.000 0.251 27 A C 1.393 178.980 177.584 0.005 0.000 1.062 27 A CA 1.291 53.339 52.037 0.017 0.000 0.761 27 A CB -0.574 18.444 19.000 0.030 0.000 0.986 27 A HN 2.214 nan 8.150 nan 0.000 0.510 28 N N 0.292 118.992 118.700 -0.000 0.000 2.741 28 N HA -0.234 4.558 4.740 0.087 0.000 0.251 28 N C 0.764 176.250 175.510 -0.040 0.000 1.112 28 N CA 1.281 54.322 53.050 -0.014 0.000 0.750 28 N CB -1.660 36.830 38.487 0.006 0.000 1.119 28 N HN 0.970 nan 8.380 nan 0.000 0.561 29 T N -4.136 110.384 114.554 -0.055 0.000 3.113 29 T HA 0.195 4.597 4.350 0.087 0.000 0.256 29 T C 0.561 175.195 174.700 -0.109 0.000 1.131 29 T CA 0.455 62.524 62.100 -0.051 0.000 1.074 29 T CB 0.412 69.268 68.868 -0.020 0.000 0.944 29 T HN 0.062 nan 8.240 nan 0.000 0.516 30 V N 3.526 123.311 119.914 -0.214 0.000 2.271 30 V HA 0.310 4.482 4.120 0.087 0.000 0.259 30 V C -1.702 174.064 176.094 -0.548 0.000 1.030 30 V CA -1.621 60.397 62.300 -0.470 0.000 0.957 30 V CB 1.130 32.654 31.823 -0.500 0.000 1.186 30 V HN 0.183 nan 8.190 nan 0.000 0.471 31 P HA -0.105 nan 4.420 nan 0.000 0.233 31 P C 1.001 178.259 177.300 -0.070 0.000 1.167 31 P CA 0.977 63.998 63.100 -0.133 0.000 0.770 31 P CB 0.072 31.768 31.700 -0.006 0.000 0.837 32 Y N -1.221 119.105 120.300 0.043 0.000 2.511 32 Y HA 0.355 4.957 4.550 0.087 0.000 0.279 32 Y C 1.162 177.101 175.900 0.066 0.000 1.157 32 Y CA -1.035 57.097 58.100 0.053 0.000 1.300 32 Y CB -1.332 37.155 38.460 0.045 0.000 1.052 32 Y HN -0.147 nan 8.280 nan 0.000 0.529 33 Q N 2.845 122.530 119.800 -0.191 0.000 2.286 33 Q HA 0.385 4.777 4.340 0.087 0.000 0.267 33 Q C -0.447 175.643 176.000 0.151 0.000 1.028 33 Q CA -0.444 55.344 55.803 -0.024 0.000 0.901 33 Q CB 1.125 29.736 28.738 -0.211 0.000 1.183 33 Q HN 0.361 nan 8.270 nan 0.000 0.392 34 V N 1.375 121.418 119.914 0.216 0.000 2.919 34 V HA 0.811 4.983 4.120 0.087 0.000 0.316 34 V C -0.629 175.648 176.094 0.305 0.000 1.077 34 V CA -0.674 61.759 62.300 0.222 0.000 0.977 34 V CB 2.032 33.931 31.823 0.126 0.000 1.039 34 V HN 0.742 nan 8.190 nan 0.000 0.441 35 S N 3.769 119.558 115.700 0.150 0.000 2.437 35 S HA 0.671 5.193 4.470 0.087 0.000 0.305 35 S C -0.607 173.903 174.600 -0.150 0.000 1.109 35 S CA -0.759 57.456 58.200 0.025 0.000 1.099 35 S CB 0.433 63.431 63.200 -0.336 0.000 1.004 35 S HN 0.784 nan 8.310 nan 0.000 0.475 36 L N 5.284 126.297 121.223 -0.350 0.000 2.276 36 L HA 0.490 4.882 4.340 0.087 0.000 0.286 36 L C 0.470 176.950 176.870 -0.650 0.000 1.061 36 L CA -0.599 53.906 54.840 -0.558 0.000 0.807 36 L CB 0.724 42.256 42.059 -0.878 0.000 1.177 36 L HN 0.625 nan 8.230 nan 0.000 0.429 37 N N 1.741 120.261 118.700 -0.299 0.000 2.354 37 N HA 0.259 5.051 4.740 0.087 0.000 0.287 37 N C -0.592 174.838 175.510 -0.135 0.000 1.016 37 N CA -0.267 52.648 53.050 -0.226 0.000 0.871 37 N CB 2.113 40.407 38.487 -0.322 0.000 1.299 37 N HN 0.595 nan 8.380 nan 0.000 0.482 38 S N 1.451 116.967 115.700 -0.308 0.000 2.558 38 S HA 0.434 4.956 4.470 0.087 0.000 0.238 38 S C 0.898 175.095 174.600 -0.672 0.000 1.183 38 S CA 0.103 58.026 58.200 -0.462 0.000 1.185 38 S CB -0.056 62.808 63.200 -0.560 0.000 1.003 38 S HN 0.908 nan 8.310 nan 0.000 0.478 39 G N 0.692 109.215 108.800 -0.462 0.000 2.213 39 G HA2 -0.156 3.856 3.960 0.087 0.000 0.226 39 G HA3 -0.156 3.856 3.960 0.087 0.000 0.226 39 G C -0.213 174.625 174.900 -0.102 0.000 0.992 39 G CA 0.257 45.211 45.100 -0.243 0.000 0.632 39 G HN 1.391 nan 8.290 nan 0.000 0.511 40 Y N -2.487 117.788 120.300 -0.041 0.000 2.662 40 Y HA 0.675 5.278 4.550 0.089 0.000 0.334 40 Y C -0.324 175.581 175.900 0.008 0.000 1.185 40 Y CA -1.407 56.673 58.100 -0.033 0.000 1.074 40 Y CB 0.066 38.509 38.460 -0.028 0.000 1.330 40 Y HN 0.433 nan 8.280 nan 0.000 0.458 41 H N 2.399 121.475 119.070 0.010 0.000 2.964 41 H HA 0.249 4.852 4.556 0.079 0.000 0.328 41 H C -0.029 175.402 175.328 0.171 0.000 1.030 41 H CA 0.711 56.712 56.048 -0.078 0.000 1.445 41 H CB 0.506 30.155 29.762 -0.188 0.000 1.449 41 H HN 0.680 nan 8.280 nan 0.000 0.581 42 F N 1.012 120.610 119.950 -0.587 0.000 2.880 42 F HA 0.435 5.023 4.527 0.102 0.000 0.346 42 F C -0.648 174.913 175.800 -0.398 0.000 1.054 42 F CA -0.726 57.077 58.000 -0.328 0.000 1.151 42 F CB 0.001 38.971 39.000 -0.050 0.000 1.066 42 F HN 0.487 nan 8.300 nan 0.000 0.566 43 c N 0.662 118.547 118.600 -1.191 0.000 3.307 43 c HA 0.738 5.360 4.570 0.087 0.000 0.333 43 c C 0.659 174.551 174.090 -0.330 0.000 1.291 43 c CA -0.578 55.403 56.329 -0.579 0.000 1.273 43 c CB 1.123 43.325 42.510 -0.513 0.000 1.580 43 c HN 0.713 nan 8.230 nan 0.000 0.481 44 G N 0.134 108.952 108.800 0.031 0.000 2.535 44 G HA2 0.791 4.803 3.960 0.087 0.000 0.303 44 G HA3 0.791 4.803 3.960 0.087 0.000 0.303 44 G C -0.177 174.755 174.900 0.053 0.000 1.237 44 G CA 0.268 45.469 45.100 0.167 0.000 0.986 44 G HN 1.461 nan 8.290 nan 0.000 0.494 45 G N -1.916 106.950 108.800 0.111 0.000 2.559 45 G HA2 0.519 4.531 3.960 0.087 0.000 0.291 45 G HA3 0.519 4.531 3.960 0.087 0.000 0.291 45 G C -1.367 173.625 174.900 0.153 0.000 1.424 45 G CA -0.331 44.827 45.100 0.096 0.000 0.786 45 G HN 0.874 nan 8.290 nan 0.000 0.485 46 S N -0.461 115.333 115.700 0.157 0.000 2.561 46 S HA 0.503 5.025 4.470 0.087 0.000 0.303 46 S C -0.720 173.986 174.600 0.176 0.000 1.110 46 S CA -0.499 57.825 58.200 0.207 0.000 1.034 46 S CB 1.693 64.994 63.200 0.169 0.000 1.010 46 S HN 0.738 nan 8.310 nan 0.000 0.482 47 L N 4.827 126.171 121.223 0.201 0.000 2.361 47 L HA 0.420 4.812 4.340 0.087 0.000 0.278 47 L C 0.588 177.546 176.870 0.147 0.000 1.113 47 L CA 0.314 55.254 54.840 0.167 0.000 0.849 47 L CB 0.134 42.290 42.059 0.161 0.000 1.155 47 L HN 0.819 nan 8.230 nan 0.000 0.452 48 I N 0.848 121.501 120.570 0.139 0.000 4.187 48 I HA 0.440 4.662 4.170 0.087 0.000 0.326 48 I C -0.046 176.130 176.117 0.099 0.000 1.302 48 I CA -0.189 61.169 61.300 0.098 0.000 1.196 48 I CB 0.019 38.064 38.000 0.075 0.000 1.095 48 I HN 0.672 nan 8.210 nan 0.000 0.411 49 N N -0.106 118.681 118.700 0.144 0.000 3.277 49 N HA 0.122 4.914 4.740 0.087 0.000 0.278 49 N C 0.504 176.095 175.510 0.134 0.000 1.544 49 N CA -0.060 53.069 53.050 0.132 0.000 0.869 49 N CB 0.450 39.019 38.487 0.137 0.000 1.584 49 N HN -0.095 nan 8.380 nan 0.000 0.564 50 S N -1.456 114.308 115.700 0.107 0.000 2.442 50 S HA -0.170 4.352 4.470 0.087 0.000 0.236 50 S C 0.668 175.298 174.600 0.049 0.000 1.007 50 S CA 1.205 59.448 58.200 0.073 0.000 0.965 50 S CB -0.544 62.688 63.200 0.053 0.000 0.773 50 S HN 0.628 nan 8.310 nan 0.000 0.504 51 Q N -1.357 118.487 119.800 0.074 0.000 2.189 51 Q HA 0.290 4.682 4.340 0.087 0.000 0.223 51 Q C -1.127 174.702 176.000 -0.285 0.000 0.828 51 Q CA -0.207 55.537 55.803 -0.098 0.000 0.967 51 Q CB 0.603 29.257 28.738 -0.140 0.000 1.139 51 Q HN 0.618 nan 8.270 nan 0.000 0.497 52 W N 0.411 121.715 121.300 0.006 0.000 2.915 52 W HA 0.541 5.247 4.660 0.077 0.000 0.337 52 W C -0.901 175.628 176.519 0.017 0.000 1.102 52 W CA -0.629 56.717 57.345 0.001 0.000 1.224 52 W CB 1.549 30.997 29.460 -0.021 0.000 1.416 52 W HN -0.353 nan 8.180 nan 0.000 0.503 53 V N 3.282 123.357 119.914 0.269 0.000 2.680 53 V HA 0.540 4.712 4.120 0.087 0.000 0.309 53 V C -0.584 175.632 176.094 0.203 0.000 1.052 53 V CA -1.131 61.282 62.300 0.188 0.000 0.908 53 V CB 1.813 33.702 31.823 0.110 0.000 1.001 53 V HN 0.277 nan 8.190 nan 0.000 0.431 54 V N 3.424 123.433 119.914 0.160 0.000 2.427 54 V HA 0.708 4.880 4.120 0.087 0.000 0.286 54 V C 0.216 176.376 176.094 0.110 0.000 1.034 54 V CA 0.206 62.592 62.300 0.143 0.000 0.893 54 V CB 1.561 33.460 31.823 0.127 0.000 0.982 54 V HN 0.973 nan 8.190 nan 0.000 0.452 55 S N 2.962 118.716 115.700 0.090 0.000 2.903 55 S HA 0.877 5.399 4.470 0.087 0.000 0.314 55 S C -0.480 174.116 174.600 -0.006 0.000 1.177 55 S CA 0.050 58.272 58.200 0.037 0.000 0.859 55 S CB 1.732 64.937 63.200 0.009 0.000 1.265 55 S HN 1.087 nan 8.310 nan 0.000 0.584 56 A N 0.614 123.382 122.820 -0.086 0.000 2.327 56 A HA 0.723 5.095 4.320 0.087 0.000 0.283 56 A C 1.208 178.655 177.584 -0.229 0.000 1.127 56 A CA 0.179 52.118 52.037 -0.163 0.000 0.810 56 A CB 0.279 19.110 19.000 -0.283 0.000 1.066 56 A HN 1.321 nan 8.150 nan 0.000 0.492 57 A N 1.142 123.765 122.820 -0.329 0.000 1.972 57 A HA -0.172 4.200 4.320 0.087 0.000 0.219 57 A C 1.769 179.111 177.584 -0.403 0.000 1.169 57 A CA 1.809 53.524 52.037 -0.536 0.000 0.635 57 A CB -1.016 17.205 19.000 -1.298 0.000 0.810 57 A HN 1.099 nan 8.150 nan 0.000 0.446 58 H N -1.945 116.977 119.070 -0.246 0.000 2.545 58 H HA -0.038 4.572 4.556 0.090 0.000 0.282 58 H C 1.394 176.786 175.328 0.107 0.000 1.020 58 H CA 1.285 57.359 56.048 0.043 0.000 1.243 58 H CB -0.653 29.196 29.762 0.145 0.000 1.377 58 H HN 0.415 nan 8.280 nan 0.000 0.581 59 c N 0.983 119.448 118.600 -0.225 0.000 2.576 59 c HA 0.043 4.665 4.570 0.087 0.000 0.267 59 c C 0.931 175.109 174.090 0.146 0.000 1.364 59 c CA -0.660 55.676 56.329 0.011 0.000 1.723 59 c CB -2.140 40.336 42.510 -0.057 0.000 1.778 59 c HN 0.579 nan 8.230 nan 0.000 0.572 60 Y N 4.230 124.537 120.300 0.012 0.000 2.810 60 Y HA 0.282 4.884 4.550 0.086 0.000 0.332 60 Y C 0.453 176.355 175.900 0.002 0.000 1.243 60 Y CA 0.512 58.627 58.100 0.025 0.000 1.537 60 Y CB -0.024 38.440 38.460 0.007 0.000 1.265 60 Y HN 0.512 nan 8.280 nan 0.000 0.572 61 K N 2.612 122.332 120.400 -1.133 0.000 2.615 61 K HA 0.605 4.977 4.320 0.087 0.000 0.291 61 K C -1.287 174.801 176.600 -0.853 0.000 1.017 61 K CA -0.700 54.913 56.287 -1.124 0.000 0.882 61 K CB 0.714 32.806 32.500 -0.679 0.000 1.522 61 K HN 0.564 nan 8.250 nan 0.000 0.412 62 S N -0.630 114.757 115.700 -0.521 0.000 2.652 62 S HA 0.584 5.106 4.470 0.087 0.000 0.270 62 S C 0.874 175.355 174.600 -0.200 0.000 1.243 62 S CA 0.042 58.099 58.200 -0.239 0.000 0.999 62 S CB 0.751 63.889 63.200 -0.103 0.000 0.973 62 S HN 1.688 nan 8.310 nan 0.000 0.544 63 G N 0.463 109.191 108.800 -0.121 0.000 2.256 63 G HA2 -0.201 3.811 3.960 0.087 0.000 0.272 63 G HA3 -0.201 3.811 3.960 0.087 0.000 0.272 63 G C -0.200 174.633 174.900 -0.111 0.000 1.076 63 G CA 0.002 45.035 45.100 -0.111 0.000 0.882 63 G HN 0.784 nan 8.290 nan 0.000 0.497 64 I N 0.159 120.685 120.570 -0.074 0.000 2.395 64 I HA 0.285 4.507 4.170 0.087 0.000 0.289 64 I C 0.689 176.774 176.117 -0.054 0.000 1.023 64 I CA -0.203 61.084 61.300 -0.022 0.000 1.350 64 I CB 1.509 39.528 38.000 0.032 0.000 1.409 64 I HN 0.292 nan 8.210 nan 0.000 0.507 65 Q N 5.742 125.493 119.800 -0.082 0.000 2.322 65 Q HA 0.436 4.828 4.340 0.087 0.000 0.265 65 Q C -1.447 174.479 176.000 -0.124 0.000 0.985 65 Q CA -0.711 55.028 55.803 -0.108 0.000 0.849 65 Q CB 2.068 30.709 28.738 -0.161 0.000 1.274 65 Q HN 0.476 nan 8.270 nan 0.000 0.449 66 V N 5.078 124.945 119.914 -0.078 0.000 2.432 66 V HA 0.368 4.540 4.120 0.087 0.000 0.275 66 V C -0.088 175.991 176.094 -0.024 0.000 1.043 66 V CA -0.256 62.008 62.300 -0.059 0.000 0.925 66 V CB 1.139 32.948 31.823 -0.022 0.000 0.985 66 V HN 0.718 nan 8.190 nan 0.000 0.466 67 R N 5.715 126.189 120.500 -0.044 0.000 2.288 67 R HA 0.611 5.003 4.340 0.087 0.000 0.326 67 R C -1.057 175.315 176.300 0.120 0.000 0.959 67 R CA -0.499 55.634 56.100 0.055 0.000 0.834 67 R CB 1.280 31.479 30.300 -0.170 0.000 1.157 67 R HN 0.584 nan 8.270 nan 0.000 0.470 68 L N 0.611 121.939 121.223 0.176 0.000 2.352 68 L HA 0.502 4.894 4.340 0.087 0.000 0.269 68 L C 1.261 178.209 176.870 0.130 0.000 1.034 68 L CA -0.548 54.373 54.840 0.134 0.000 0.806 68 L CB 1.506 43.624 42.059 0.099 0.000 1.244 68 L HN 0.916 nan 8.230 nan 0.000 0.447 69 G N 0.321 109.186 108.800 0.109 0.000 2.179 69 G HA2 -0.205 3.807 3.960 0.087 0.000 0.257 69 G HA3 -0.205 3.807 3.960 0.087 0.000 0.257 69 G C 0.143 175.111 174.900 0.114 0.000 1.010 69 G CA -0.160 44.990 45.100 0.084 0.000 0.736 69 G HN 0.592 nan 8.290 nan 0.000 0.513 70 E N -0.303 120.006 120.200 0.182 0.000 2.313 70 E HA 0.374 4.776 4.350 0.087 0.000 0.276 70 E C 0.760 177.551 176.600 0.317 0.000 1.031 70 E CA -0.040 56.484 56.400 0.207 0.000 0.857 70 E CB 1.642 31.395 29.700 0.088 0.000 1.040 70 E HN 0.345 nan 8.360 nan 0.000 0.408 71 D N 1.239 121.785 120.400 0.245 0.000 3.013 71 D HA -0.068 4.624 4.640 0.087 0.000 0.256 71 D C 0.039 176.545 176.300 0.344 0.000 1.573 71 D CA -0.058 54.114 54.000 0.287 0.000 1.197 71 D CB 0.231 41.116 40.800 0.142 0.000 1.041 71 D HN 0.231 nan 8.370 nan 0.000 0.304 72 N N 1.134 119.941 118.700 0.178 0.000 2.405 72 N HA 0.040 4.832 4.740 0.087 0.000 0.260 72 N C 1.165 176.682 175.510 0.011 0.000 1.152 72 N CA -0.020 53.103 53.050 0.122 0.000 0.948 72 N CB 0.480 39.015 38.487 0.079 0.000 1.111 72 N HN 0.422 nan 8.380 nan 0.000 0.485 73 I N 0.636 121.118 120.570 -0.147 0.000 3.176 73 I HA -0.013 4.210 4.170 0.087 0.000 0.275 73 I C 0.475 176.499 176.117 -0.155 0.000 1.298 73 I CA 0.855 61.962 61.300 -0.322 0.000 1.445 73 I CB -0.205 37.346 38.000 -0.748 0.000 1.075 73 I HN 0.331 nan 8.210 nan 0.000 0.482 74 N N 0.005 118.664 118.700 -0.068 0.000 2.205 74 N HA 0.278 5.070 4.740 0.087 0.000 0.201 74 N C -0.769 174.746 175.510 0.008 0.000 1.128 74 N CA -0.139 52.897 53.050 -0.024 0.000 0.867 74 N CB 1.265 39.747 38.487 -0.008 0.000 0.996 74 N HN 0.095 nan 8.380 nan 0.000 0.503 75 V N 1.309 121.235 119.914 0.020 0.000 2.686 75 V HA 0.263 4.435 4.120 0.087 0.000 0.306 75 V C -0.267 175.854 176.094 0.046 0.000 1.065 75 V CA -0.903 61.416 62.300 0.033 0.000 0.894 75 V CB 2.290 34.131 31.823 0.030 0.000 1.004 75 V HN -0.263 nan 8.190 nan 0.000 0.424 76 V N 4.394 124.335 119.914 0.045 0.000 2.405 76 V HA 0.217 4.389 4.120 0.087 0.000 0.264 76 V C 0.935 177.033 176.094 0.006 0.000 1.048 76 V CA 0.268 62.586 62.300 0.029 0.000 0.966 76 V CB 0.691 32.519 31.823 0.009 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.477 77 E N 3.384 123.587 120.200 0.004 0.000 2.473 77 E HA 0.299 4.701 4.350 0.087 0.000 0.204 77 E C 1.557 178.150 176.600 -0.011 0.000 0.994 77 E CA 0.634 57.037 56.400 0.005 0.000 0.945 77 E CB 0.911 30.625 29.700 0.023 0.000 0.990 77 E HN 1.005 nan 8.360 nan 0.000 0.493 78 G N 1.328 110.107 108.800 -0.034 0.000 2.260 78 G HA2 -0.160 3.852 3.960 0.087 0.000 0.179 78 G HA3 -0.160 3.852 3.960 0.087 0.000 0.179 78 G C 0.608 175.477 174.900 -0.052 0.000 1.002 78 G CA -0.221 44.851 45.100 -0.046 0.000 0.677 78 G HN 0.098 nan 8.290 nan 0.000 0.486 79 N N 0.748 119.423 118.700 -0.042 0.000 2.177 79 N HA 0.189 4.981 4.740 0.087 0.000 0.218 79 N C 0.027 175.509 175.510 -0.048 0.000 1.182 79 N CA 0.127 53.157 53.050 -0.034 0.000 0.882 79 N CB 0.775 39.259 38.487 -0.005 0.000 1.052 79 N HN 0.515 nan 8.380 nan 0.000 0.519 80 E N 1.192 121.332 120.200 -0.100 0.000 2.398 80 E HA 0.134 4.536 4.350 0.087 0.000 0.263 80 E C -0.151 176.324 176.600 -0.209 0.000 1.046 80 E CA 0.444 56.756 56.400 -0.147 0.000 0.908 80 E CB 0.736 30.237 29.700 -0.332 0.000 0.963 80 E HN 0.083 nan 8.360 nan 0.000 0.431 81 Q N 1.830 121.576 119.800 -0.090 0.000 2.310 81 Q HA 0.397 4.789 4.340 0.087 0.000 0.270 81 Q C -1.190 174.896 176.000 0.144 0.000 1.025 81 Q CA -0.670 55.092 55.803 -0.069 0.000 0.772 81 Q CB 1.314 30.049 28.738 -0.006 0.000 1.253 81 Q HN 0.360 nan 8.270 nan 0.000 0.450 82 F N 3.255 123.187 119.950 -0.030 0.000 2.388 82 F HA 0.548 5.110 4.527 0.058 0.000 0.358 82 F C -0.019 175.758 175.800 -0.039 0.000 1.122 82 F CA -1.295 56.681 58.000 -0.039 0.000 1.056 82 F CB 0.658 39.632 39.000 -0.044 0.000 1.155 82 F HN 0.340 nan 8.300 nan 0.000 0.461 83 I N 2.069 122.722 120.570 0.138 0.000 2.512 83 I HA 0.240 4.462 4.170 0.087 0.000 0.287 83 I C -0.121 175.997 176.117 0.002 0.000 1.069 83 I CA -0.551 60.777 61.300 0.047 0.000 1.056 83 I CB 2.078 40.087 38.000 0.016 0.000 1.229 83 I HN 0.329 nan 8.210 nan 0.000 0.429 84 S N 3.713 119.405 115.700 -0.014 0.000 2.572 84 S HA 0.434 4.956 4.470 0.087 0.000 0.279 84 S C 0.394 174.959 174.600 -0.058 0.000 1.341 84 S CA -0.622 57.555 58.200 -0.039 0.000 1.043 84 S CB 1.128 64.306 63.200 -0.036 0.000 0.887 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 1.920 124.703 122.820 -0.061 0.000 2.401 85 A HA 0.397 4.769 4.320 0.087 0.000 0.259 85 A C 1.235 178.773 177.584 -0.078 0.000 1.103 85 A CA -0.209 51.781 52.037 -0.078 0.000 0.789 85 A CB 0.132 19.101 19.000 -0.050 0.000 1.035 85 A HN 0.909 nan 8.150 nan 0.000 0.491 86 S N 1.143 116.774 115.700 -0.114 0.000 2.483 86 S HA 0.190 4.712 4.470 0.087 0.000 0.221 86 S C 0.451 175.010 174.600 -0.068 0.000 1.030 86 S CA 0.594 58.739 58.200 -0.092 0.000 0.925 86 S CB -0.292 62.838 63.200 -0.118 0.000 0.795 86 S HN 0.973 nan 8.310 nan 0.000 0.511 87 K N -0.171 120.177 120.400 -0.086 0.000 2.568 87 K HA 0.656 5.028 4.320 0.087 0.000 0.273 87 K C -1.682 174.935 176.600 0.028 0.000 0.951 87 K CA -0.611 55.668 56.287 -0.013 0.000 0.854 87 K CB 1.559 34.063 32.500 0.005 0.000 1.424 87 K HN -0.081 nan 8.250 nan 0.000 0.427 88 S N 1.824 117.594 115.700 0.117 0.000 2.513 88 S HA 0.603 5.125 4.470 0.087 0.000 0.299 88 S C -0.756 173.959 174.600 0.192 0.000 1.087 88 S CA -0.820 57.492 58.200 0.186 0.000 1.012 88 S CB 0.644 64.013 63.200 0.281 0.000 1.044 88 S HN 0.512 nan 8.310 nan 0.000 0.485 89 I N 2.765 123.476 120.570 0.234 0.000 2.466 89 I HA 0.299 4.521 4.170 0.087 0.000 0.279 89 I C -0.594 175.689 176.117 0.278 0.000 1.033 89 I CA -0.724 60.718 61.300 0.237 0.000 1.123 89 I CB 1.493 39.651 38.000 0.263 0.000 1.237 89 I HN 0.245 nan 8.210 nan 0.000 0.460 90 V N 5.099 125.098 119.914 0.143 0.000 2.686 90 V HA 0.040 4.212 4.120 0.087 0.000 0.295 90 V C 0.825 176.994 176.094 0.126 0.000 1.055 90 V CA -0.274 62.077 62.300 0.085 0.000 1.050 90 V CB 0.778 32.567 31.823 -0.056 0.000 0.984 90 V HN 0.612 nan 8.190 nan 0.000 0.482 91 H N 7.776 126.778 119.070 -0.114 0.000 3.064 91 H HA -0.002 4.605 4.556 0.085 0.000 0.329 91 H C -1.391 173.830 175.328 -0.179 0.000 1.020 91 H CA -0.808 54.971 56.048 -0.448 0.000 1.402 91 H CB 1.483 30.850 29.762 -0.658 0.000 1.379 91 H HN 0.424 nan 8.280 nan 0.000 0.594 92 P HA -0.098 nan 4.420 nan 0.000 0.219 92 P C 0.645 177.947 177.300 0.005 0.000 1.146 92 P CA 1.025 64.019 63.100 -0.177 0.000 0.808 92 P CB 0.400 31.959 31.700 -0.234 0.000 0.779 93 S N -2.160 113.667 115.700 0.213 0.000 2.593 93 S HA 0.094 4.616 4.470 0.087 0.000 0.236 93 S C 0.197 174.899 174.600 0.170 0.000 0.991 93 S CA -0.602 57.717 58.200 0.198 0.000 0.963 93 S CB -0.722 62.604 63.200 0.210 0.000 0.865 93 S HN 0.094 nan 8.310 nan 0.000 0.488 94 Y N 4.081 124.417 120.300 0.060 0.000 2.632 94 Y HA 0.208 4.813 4.550 0.091 0.000 0.329 94 Y C 0.145 176.035 175.900 -0.016 0.000 1.174 94 Y CA -0.447 57.648 58.100 -0.009 0.000 1.469 94 Y CB 0.157 38.612 38.460 -0.008 0.000 1.242 94 Y HN 0.074 nan 8.280 nan 0.000 0.540 95 N N 3.830 122.180 118.700 -0.584 0.000 2.479 95 N HA 0.068 4.860 4.740 0.087 0.000 0.261 95 N C 0.255 175.216 175.510 -0.916 0.000 0.979 95 N CA 0.283 52.972 53.050 -0.601 0.000 0.930 95 N CB 1.374 39.690 38.487 -0.285 0.000 1.172 95 N HN 0.780 nan 8.380 nan 0.000 0.499 96 S N 2.817 117.967 115.700 -0.917 0.000 2.481 96 S HA -0.054 4.468 4.470 0.087 0.000 0.231 96 S C 1.097 175.519 174.600 -0.297 0.000 0.996 96 S CA 0.689 58.536 58.200 -0.589 0.000 0.942 96 S CB -0.180 62.875 63.200 -0.241 0.000 0.768 96 S HN 0.650 nan 8.310 nan 0.000 0.520 97 N N 1.389 119.919 118.700 -0.283 0.000 2.251 97 N HA -0.027 4.765 4.740 0.087 0.000 0.181 97 N C 1.801 177.152 175.510 -0.265 0.000 1.019 97 N CA 1.497 54.415 53.050 -0.221 0.000 0.862 97 N CB -0.178 38.205 38.487 -0.172 0.000 0.992 97 N HN 0.694 nan 8.380 nan 0.000 0.429 98 T N -1.408 112.983 114.554 -0.271 0.000 3.057 98 T HA 0.233 4.635 4.350 0.087 0.000 0.254 98 T C 0.939 175.437 174.700 -0.337 0.000 1.094 98 T CA -0.071 61.856 62.100 -0.288 0.000 1.088 98 T CB -0.053 68.702 68.868 -0.188 0.000 0.934 98 T HN 0.167 nan 8.240 nan 0.000 0.497 99 L N -0.116 120.945 121.223 -0.271 0.000 4.496 99 L HA -0.173 4.219 4.340 0.087 0.000 0.419 99 L C 0.156 177.056 176.870 0.049 0.000 1.139 99 L CA 0.150 54.938 54.840 -0.087 0.000 0.975 99 L CB -2.471 39.459 42.059 -0.214 0.000 2.099 99 L HN 0.376 nan 8.230 nan 0.000 0.818 100 N N 2.170 120.856 118.700 -0.024 0.000 2.492 100 N HA 0.108 4.900 4.740 0.087 0.000 0.262 100 N C 0.716 176.280 175.510 0.089 0.000 1.202 100 N CA 0.685 53.760 53.050 0.041 0.000 0.926 100 N CB 0.280 38.764 38.487 -0.004 0.000 1.078 100 N HN 0.249 nan 8.380 nan 0.000 0.454 101 N N 1.043 119.789 118.700 0.077 0.000 2.756 101 N HA -0.221 4.571 4.740 0.087 0.000 0.248 101 N C -1.298 174.172 175.510 -0.066 0.000 1.062 101 N CA 0.413 53.405 53.050 -0.098 0.000 0.696 101 N CB -1.101 37.235 38.487 -0.253 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.357 121.768 120.400 0.020 0.000 2.551 102 D HA 0.413 5.105 4.640 0.087 0.000 0.223 102 D C 0.017 176.210 176.300 -0.179 0.000 1.144 102 D CA 0.109 54.110 54.000 0.002 0.000 1.025 102 D CB -0.217 40.706 40.800 0.205 0.000 1.085 102 D HN 0.503 nan 8.370 nan 0.000 0.506 103 I N 1.911 122.298 120.570 -0.305 0.000 2.752 103 I HA 0.421 4.643 4.170 0.087 0.000 0.295 103 I C -1.807 174.262 176.117 -0.079 0.000 1.219 103 I CA -0.850 60.313 61.300 -0.227 0.000 1.030 103 I CB 1.768 39.512 38.000 -0.428 0.000 1.259 103 I HN 0.133 nan 8.210 nan 0.000 0.423 104 M N 7.521 127.169 119.600 0.080 0.000 2.470 104 M HA 0.537 5.069 4.480 0.087 0.000 0.285 104 M C -2.279 174.180 176.300 0.265 0.000 1.213 104 M CA -0.626 54.796 55.300 0.204 0.000 0.901 104 M CB 2.327 34.983 32.600 0.094 0.000 1.718 104 M HN 0.533 nan 8.290 nan 0.000 0.469 105 L N 4.478 125.894 121.223 0.322 0.000 2.325 105 L HA 0.654 5.046 4.340 0.087 0.000 0.278 105 L C -1.103 175.975 176.870 0.346 0.000 1.023 105 L CA -0.700 54.326 54.840 0.310 0.000 0.811 105 L CB 2.091 44.261 42.059 0.185 0.000 1.249 105 L HN 0.660 nan 8.230 nan 0.000 0.431 106 I N 2.972 123.733 120.570 0.317 0.000 2.447 106 I HA 0.331 4.553 4.170 0.087 0.000 0.287 106 I C -0.403 175.638 176.117 -0.127 0.000 1.023 106 I CA -0.604 60.764 61.300 0.114 0.000 1.083 106 I CB 2.026 40.067 38.000 0.068 0.000 1.245 106 I HN 0.494 nan 8.210 nan 0.000 0.434 107 K N 6.913 127.011 120.400 -0.504 0.000 2.156 107 K HA 0.577 4.949 4.320 0.087 0.000 0.271 107 K C -0.896 175.406 176.600 -0.496 0.000 0.995 107 K CA -0.586 55.090 56.287 -1.018 0.000 0.890 107 K CB 1.095 32.710 32.500 -1.475 0.000 1.073 107 K HN 0.552 nan 8.250 nan 0.000 0.454 108 L N 4.815 125.779 121.223 -0.433 0.000 2.371 108 L HA 0.167 4.559 4.340 0.087 0.000 0.272 108 L C 1.401 178.148 176.870 -0.206 0.000 1.124 108 L CA -0.260 54.441 54.840 -0.232 0.000 0.816 108 L CB 0.876 42.842 42.059 -0.156 0.000 1.129 108 L HN 0.730 nan 8.230 nan 0.000 0.448 109 K N 0.883 121.204 120.400 -0.131 0.000 2.152 109 K HA -0.088 4.284 4.320 0.087 0.000 0.206 109 K C 0.522 177.073 176.600 -0.081 0.000 1.048 109 K CA 1.111 57.339 56.287 -0.098 0.000 0.933 109 K CB 0.072 32.534 32.500 -0.064 0.000 0.721 109 K HN 0.780 nan 8.250 nan 0.000 0.447 110 S N -1.048 114.609 115.700 -0.072 0.000 2.569 110 S HA 0.629 5.151 4.470 0.087 0.000 0.280 110 S C -0.780 173.789 174.600 -0.051 0.000 1.111 110 S CA -1.189 56.980 58.200 -0.052 0.000 0.887 110 S CB 2.080 65.261 63.200 -0.031 0.000 1.095 110 S HN 0.115 nan 8.310 nan 0.000 0.476 111 A N 1.466 124.265 122.820 -0.035 0.000 2.488 111 A HA 0.654 5.026 4.320 0.087 0.000 0.249 111 A C 0.835 178.414 177.584 -0.007 0.000 1.083 111 A CA -0.040 51.985 52.037 -0.020 0.000 0.768 111 A CB -0.690 18.309 19.000 -0.003 0.000 1.017 111 A HN 1.708 nan 8.150 nan 0.000 0.496 112 A N 2.566 125.387 122.820 0.002 0.000 2.483 112 A HA 0.442 4.814 4.320 0.087 0.000 0.238 112 A C 0.890 178.483 177.584 0.015 0.000 1.070 112 A CA 0.510 52.555 52.037 0.014 0.000 0.770 112 A CB 0.005 19.023 19.000 0.030 0.000 1.008 112 A HN 1.436 nan 8.150 nan 0.000 0.497 113 S N 2.268 117.975 115.700 0.011 0.000 2.422 113 S HA 0.415 4.937 4.470 0.087 0.000 0.283 113 S C -0.156 174.455 174.600 0.018 0.000 1.163 113 S CA -0.523 57.683 58.200 0.010 0.000 1.054 113 S CB -0.870 62.330 63.200 0.001 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.499 114 L N 5.802 127.040 121.223 0.024 0.000 2.331 114 L HA 0.472 4.864 4.340 0.087 0.000 0.278 114 L C 0.303 177.188 176.870 0.026 0.000 1.106 114 L CA -0.558 54.301 54.840 0.032 0.000 0.824 114 L CB 0.475 42.558 42.059 0.040 0.000 1.142 114 L HN 0.810 nan 8.230 nan 0.000 0.443 115 N N -0.899 117.818 118.700 0.028 0.000 3.344 115 N HA 0.173 4.965 4.740 0.087 0.000 0.296 115 N C 0.341 175.867 175.510 0.028 0.000 1.571 115 N CA -0.272 52.792 53.050 0.023 0.000 0.844 115 N CB 0.501 38.996 38.487 0.015 0.000 1.718 115 N HN 0.310 nan 8.380 nan 0.000 0.589 116 S N -0.787 114.926 115.700 0.023 0.000 2.419 116 S HA -0.107 4.415 4.470 0.087 0.000 0.233 116 S C 1.198 175.812 174.600 0.024 0.000 1.016 116 S CA 0.784 58.999 58.200 0.025 0.000 0.974 116 S CB -0.418 62.793 63.200 0.019 0.000 0.786 116 S HN 0.568 nan 8.310 nan 0.000 0.492 117 R N -0.105 120.407 120.500 0.020 0.000 2.308 117 R HA 0.355 4.747 4.340 0.087 0.000 0.202 117 R C -0.695 175.618 176.300 0.021 0.000 0.898 117 R CA 0.154 56.263 56.100 0.015 0.000 1.046 117 R CB 0.757 31.065 30.300 0.012 0.000 1.026 117 R HN 0.264 nan 8.270 nan 0.000 0.512 118 V N 1.239 121.172 119.914 0.032 0.000 2.419 118 V HA 0.631 4.803 4.120 0.087 0.000 0.287 118 V C -0.806 175.325 176.094 0.061 0.000 1.017 118 V CA -0.749 61.579 62.300 0.047 0.000 0.844 118 V CB 1.374 33.222 31.823 0.041 0.000 1.011 118 V HN 0.182 nan 8.190 nan 0.000 0.429 119 A N 3.413 126.286 122.820 0.089 0.000 2.549 119 A HA 0.892 5.264 4.320 0.087 0.000 0.297 119 A C -0.084 177.592 177.584 0.154 0.000 1.061 119 A CA -0.406 51.695 52.037 0.107 0.000 0.690 119 A CB 1.948 21.012 19.000 0.107 0.000 1.287 119 A HN 0.925 nan 8.150 nan 0.000 0.402 120 S N 0.463 116.237 115.700 0.123 0.000 2.603 120 S HA 0.614 5.136 4.470 0.087 0.000 0.268 120 S C -0.089 174.572 174.600 0.102 0.000 1.317 120 S CA -0.241 58.032 58.200 0.122 0.000 1.012 120 S CB 0.828 64.080 63.200 0.085 0.000 0.926 120 S HN 1.247 nan 8.310 nan 0.000 0.539 121 I N 1.233 121.821 120.570 0.030 0.000 2.441 121 I HA 0.412 4.634 4.170 0.087 0.000 0.295 121 I C -0.088 175.977 176.117 -0.086 0.000 0.994 121 I CA -0.226 60.995 61.300 -0.133 0.000 1.144 121 I CB 1.666 39.349 38.000 -0.529 0.000 1.314 121 I HN 0.786 nan 8.210 nan 0.000 0.445 122 S N 6.836 122.488 115.700 -0.080 0.000 2.560 122 S HA 0.361 4.883 4.470 0.087 0.000 0.284 122 S C -0.012 174.556 174.600 -0.052 0.000 1.327 122 S CA -0.414 57.757 58.200 -0.048 0.000 1.055 122 S CB 0.156 63.333 63.200 -0.039 0.000 0.868 122 S HN 0.474 nan 8.310 nan 0.000 0.506 123 L N 4.391 125.599 121.223 -0.026 0.000 2.418 123 L HA 0.361 4.753 4.340 0.087 0.000 0.265 123 L C -1.811 175.053 176.870 -0.011 0.000 1.143 123 L CA -1.981 52.854 54.840 -0.009 0.000 0.809 123 L CB 0.218 42.279 42.059 0.005 0.000 1.124 123 L HN 0.396 nan 8.230 nan 0.000 0.456 124 P HA 0.098 nan 4.420 nan 0.000 0.274 124 P C 0.078 177.374 177.300 -0.006 0.000 1.231 124 P CA -0.347 62.746 63.100 -0.011 0.000 0.790 124 P CB 0.881 32.574 31.700 -0.011 0.000 0.951 125 T N -3.150 111.396 114.554 -0.014 0.000 3.001 125 T HA 0.192 4.594 4.350 0.087 0.000 0.251 125 T C 0.665 175.356 174.700 -0.015 0.000 1.040 125 T CA 0.120 62.214 62.100 -0.012 0.000 0.985 125 T CB -0.279 68.581 68.868 -0.013 0.000 1.011 125 T HN 0.590 nan 8.240 nan 0.000 0.509 126 S N -0.382 115.305 115.700 -0.023 0.000 2.579 126 S HA 0.618 5.140 4.470 0.087 0.000 0.272 126 S C -0.404 174.171 174.600 -0.043 0.000 1.141 126 S CA -0.993 57.189 58.200 -0.030 0.000 0.843 126 S CB 1.008 64.189 63.200 -0.032 0.000 1.122 126 S HN 0.340 nan 8.310 nan 0.000 0.468 127 c N 2.034 120.603 118.600 -0.051 0.000 2.657 127 c HA 0.777 5.399 4.570 0.087 0.000 0.404 127 c C 1.378 175.404 174.090 -0.108 0.000 1.291 127 c CA -0.008 56.274 56.329 -0.078 0.000 2.218 127 c CB -0.259 42.207 42.510 -0.073 0.000 2.687 127 c HN 1.059 nan 8.230 nan 0.000 0.634 128 A N 2.400 125.118 122.820 -0.171 0.000 2.279 128 A HA 0.645 5.017 4.320 0.087 0.000 0.303 128 A C 0.135 177.604 177.584 -0.192 0.000 1.108 128 A CA -0.136 51.788 52.037 -0.187 0.000 0.830 128 A CB 0.365 19.218 19.000 -0.245 0.000 1.106 128 A HN 0.876 nan 8.150 nan 0.000 0.493 129 S N 0.056 115.669 115.700 -0.145 0.000 2.651 129 S HA 0.628 5.150 4.470 0.087 0.000 0.291 129 S C 0.456 174.985 174.600 -0.118 0.000 1.141 129 S CA -0.086 58.045 58.200 -0.116 0.000 1.027 129 S CB 1.515 64.670 63.200 -0.075 0.000 1.043 129 S HN 1.351 nan 8.310 nan 0.000 0.530 130 A N 0.739 123.506 122.820 -0.088 0.000 2.587 130 A HA 0.452 4.824 4.320 0.087 0.000 0.235 130 A C 1.514 179.063 177.584 -0.059 0.000 1.044 130 A CA 0.621 52.620 52.037 -0.064 0.000 0.754 130 A CB -1.151 17.830 19.000 -0.033 0.000 0.968 130 A HN 1.851 nan 8.150 nan 0.000 0.509 131 G N 1.647 110.412 108.800 -0.059 0.000 2.234 131 G HA2 -0.208 3.804 3.960 0.087 0.000 0.235 131 G HA3 -0.208 3.804 3.960 0.087 0.000 0.235 131 G C 0.517 175.384 174.900 -0.055 0.000 0.997 131 G CA 0.378 45.447 45.100 -0.051 0.000 0.623 131 G HN 1.299 nan 8.290 nan 0.000 0.514 132 T N 1.983 116.495 114.554 -0.071 0.000 2.902 132 T HA 0.393 4.795 4.350 0.087 0.000 0.301 132 T C 0.390 175.052 174.700 -0.063 0.000 1.012 132 T CA 0.573 62.631 62.100 -0.069 0.000 1.151 132 T CB 1.484 70.295 68.868 -0.095 0.000 0.946 132 T HN 0.532 nan 8.240 nan 0.000 0.542 133 Q N 1.555 121.331 119.800 -0.040 0.000 2.293 133 Q HA 0.400 4.792 4.340 0.087 0.000 0.251 133 Q C -1.113 174.875 176.000 -0.021 0.000 0.930 133 Q CA -0.517 55.273 55.803 -0.023 0.000 0.893 133 Q CB 0.461 29.201 28.738 0.004 0.000 1.215 133 Q HN 0.777 nan 8.270 nan 0.000 0.425 134 c N 2.897 121.489 118.600 -0.014 0.000 2.971 134 c HA 0.600 5.222 4.570 0.087 0.000 0.310 134 c C -1.026 173.076 174.090 0.021 0.000 1.285 134 c CA -0.973 55.349 56.329 -0.012 0.000 1.593 134 c CB 1.334 43.819 42.510 -0.042 0.000 2.076 134 c HN 0.872 nan 8.230 nan 0.000 0.472 135 L N 2.361 123.605 121.223 0.034 0.000 2.305 135 L HA 0.727 5.119 4.340 0.087 0.000 0.284 135 L C -0.851 176.037 176.870 0.030 0.000 1.013 135 L CA 0.022 54.897 54.840 0.058 0.000 0.819 135 L CB 0.402 42.519 42.059 0.096 0.000 1.227 135 L HN 0.583 nan 8.230 nan 0.000 0.417 136 I N 4.293 124.864 120.570 0.002 0.000 2.441 136 I HA 0.628 4.850 4.170 0.087 0.000 0.295 136 I C -0.291 175.797 176.117 -0.048 0.000 0.994 136 I CA -0.323 60.967 61.300 -0.016 0.000 1.144 136 I CB 1.938 39.924 38.000 -0.023 0.000 1.314 136 I HN 0.737 nan 8.210 nan 0.000 0.445 137 S N 3.324 118.991 115.700 -0.055 0.000 2.564 137 S HA 1.006 5.528 4.470 0.087 0.000 0.274 137 S C -0.536 173.956 174.600 -0.180 0.000 1.124 137 S CA -0.702 57.394 58.200 -0.173 0.000 0.869 137 S CB 2.469 65.525 63.200 -0.240 0.000 1.105 137 S HN 1.122 nan 8.310 nan 0.000 0.472 138 G N -0.161 108.442 108.800 -0.328 0.000 2.313 138 G HA2 0.385 4.397 3.960 0.087 0.000 0.296 138 G HA3 0.385 4.397 3.960 0.087 0.000 0.296 138 G C -1.487 173.191 174.900 -0.370 0.000 1.356 138 G CA -0.786 44.138 45.100 -0.294 0.000 0.833 138 G HN 0.639 nan 8.290 nan 0.000 0.552 139 W N 1.294 122.558 121.300 -0.061 0.000 3.067 139 W HA 0.409 5.087 4.660 0.030 0.000 0.417 139 W C 1.024 177.583 176.519 0.066 0.000 1.029 139 W CA -0.123 57.148 57.345 -0.123 0.000 1.992 139 W CB 0.829 30.005 29.460 -0.475 0.000 1.122 139 W HN 0.799 nan 8.180 nan 0.000 0.681 140 G N 1.121 110.091 108.800 0.282 0.000 2.621 140 G HA2 -0.055 3.957 3.960 0.087 0.000 0.271 140 G HA3 -0.055 3.957 3.960 0.087 0.000 0.271 140 G C 0.065 175.002 174.900 0.061 0.000 1.236 140 G CA -0.428 44.861 45.100 0.314 0.000 0.958 140 G HN -0.056 nan 8.290 nan 0.000 0.512 141 N N -0.738 117.846 118.700 -0.193 0.000 2.356 141 N HA -0.027 4.765 4.740 0.087 0.000 0.252 141 N C 1.525 176.896 175.510 -0.231 0.000 1.241 141 N CA 0.818 53.530 53.050 -0.562 0.000 0.861 141 N CB 0.919 39.120 38.487 -0.477 0.000 1.075 141 N HN 0.482 nan 8.380 nan 0.000 0.461 142 T N -0.680 113.744 114.554 -0.217 0.000 3.069 142 T HA 0.219 4.621 4.350 0.087 0.000 0.252 142 T C 0.257 174.909 174.700 -0.080 0.000 1.053 142 T CA 0.111 62.148 62.100 -0.105 0.000 0.964 142 T CB 0.202 69.027 68.868 -0.073 0.000 1.005 142 T HN 0.223 nan 8.240 nan 0.000 0.532 143 K N 1.776 122.115 120.400 -0.101 0.000 2.207 143 K HA 0.449 4.821 4.320 0.087 0.000 0.255 143 K C 0.727 177.302 176.600 -0.042 0.000 0.941 143 K CA -0.204 56.047 56.287 -0.060 0.000 0.825 143 K CB 2.035 34.500 32.500 -0.059 0.000 1.119 143 K HN 0.216 nan 8.250 nan 0.000 0.430 144 S N -0.478 115.211 115.700 -0.018 0.000 2.503 144 S HA -0.019 4.503 4.470 0.087 0.000 0.217 144 S C 1.615 176.217 174.600 0.003 0.000 0.999 144 S CA 0.543 58.742 58.200 -0.002 0.000 0.914 144 S CB 0.328 63.532 63.200 0.006 0.000 0.782 144 S HN 0.479 nan 8.310 nan 0.000 0.520 145 S N 0.593 116.292 115.700 -0.001 0.000 2.811 145 S HA 0.514 5.036 4.470 0.087 0.000 0.237 145 S C 1.266 175.869 174.600 0.004 0.000 1.038 145 S CA 0.353 58.556 58.200 0.005 0.000 0.881 145 S CB -0.393 62.810 63.200 0.004 0.000 0.815 145 S HN 0.664 nan 8.310 nan 0.000 0.582 146 G N 0.331 109.129 108.800 -0.003 0.000 2.666 146 G HA2 0.489 4.501 3.960 0.087 0.000 0.207 146 G HA3 0.489 4.501 3.960 0.087 0.000 0.207 146 G C -1.020 173.871 174.900 -0.014 0.000 1.481 146 G CA -0.007 45.093 45.100 -0.000 0.000 1.071 146 G HN 0.388 nan 8.290 nan 0.000 0.572 147 T N -0.349 114.197 114.554 -0.013 0.000 3.109 147 T HA 0.556 4.958 4.350 0.087 0.000 0.311 147 T C -1.070 173.605 174.700 -0.041 0.000 1.011 147 T CA -0.258 61.819 62.100 -0.039 0.000 1.026 147 T CB 1.400 70.311 68.868 0.071 0.000 1.047 147 T HN 0.591 nan 8.240 nan 0.000 0.448 148 S N 2.729 118.330 115.700 -0.164 0.000 2.649 148 S HA 0.604 5.126 4.470 0.087 0.000 0.274 148 S C -1.802 172.671 174.600 -0.211 0.000 1.176 148 S CA -0.586 57.566 58.200 -0.080 0.000 0.988 148 S CB 0.555 63.733 63.200 -0.037 0.000 1.071 148 S HN 0.551 nan 8.310 nan 0.000 0.478 149 Y N 4.855 125.188 120.300 0.055 0.000 2.328 149 Y HA 0.493 5.093 4.550 0.084 0.000 0.337 149 Y C -1.656 174.287 175.900 0.072 0.000 1.008 149 Y CA -1.532 56.613 58.100 0.074 0.000 1.129 149 Y CB 1.199 39.710 38.460 0.084 0.000 1.185 149 Y HN 0.508 nan 8.280 nan 0.000 0.476 150 P HA 0.169 nan 4.420 nan 0.000 0.279 150 P C -0.446 176.981 177.300 0.212 0.000 1.252 150 P CA -0.297 62.896 63.100 0.155 0.000 0.811 150 P CB 1.796 33.559 31.700 0.104 0.000 1.035 151 D N -0.463 120.038 120.400 0.168 0.000 2.277 151 D HA 0.017 4.709 4.640 0.087 0.000 0.209 151 D C 0.863 177.331 176.300 0.280 0.000 0.970 151 D CA 0.859 54.955 54.000 0.160 0.000 0.874 151 D CB 0.283 41.138 40.800 0.091 0.000 0.982 151 D HN 0.269 nan 8.370 nan 0.000 0.504 152 V N -0.221 119.840 119.914 0.244 0.000 2.973 152 V HA 0.404 4.576 4.120 0.087 0.000 0.314 152 V C 0.073 176.216 176.094 0.082 0.000 1.066 152 V CA -1.194 61.254 62.300 0.246 0.000 1.021 152 V CB 1.677 33.564 31.823 0.107 0.000 1.076 152 V HN -0.121 nan 8.190 nan 0.000 0.462 153 L N 3.165 124.308 121.223 -0.132 0.000 2.410 153 L HA 0.411 4.804 4.340 0.087 0.000 0.273 153 L C 0.216 176.812 176.870 -0.458 0.000 1.152 153 L CA 0.603 55.009 54.840 -0.724 0.000 0.855 153 L CB -0.019 41.572 42.059 -0.780 0.000 1.129 153 L HN 0.747 nan 8.230 nan 0.000 0.463 154 K N 4.065 124.171 120.400 -0.490 0.000 2.156 154 K HA 0.543 4.915 4.320 0.087 0.000 0.250 154 K C -1.127 175.209 176.600 -0.440 0.000 0.955 154 K CA -0.463 55.599 56.287 -0.375 0.000 0.855 154 K CB 1.745 34.100 32.500 -0.242 0.000 1.101 154 K HN 0.598 nan 8.250 nan 0.000 0.434 155 c N 1.665 119.908 118.600 -0.595 0.000 2.802 155 c HA 0.656 5.278 4.570 0.087 0.000 0.307 155 c C -1.115 172.643 174.090 -0.552 0.000 1.222 155 c CA -0.823 55.108 56.329 -0.664 0.000 1.580 155 c CB 1.425 43.311 42.510 -1.040 0.000 2.119 155 c HN 0.746 nan 8.230 nan 0.000 0.479 156 L N 2.723 123.835 121.223 -0.185 0.000 2.470 156 L HA 0.520 4.912 4.340 0.087 0.000 0.268 156 L C -0.903 176.064 176.870 0.161 0.000 0.964 156 L CA -0.178 54.702 54.840 0.067 0.000 0.839 156 L CB 1.134 43.237 42.059 0.073 0.000 1.276 156 L HN 0.616 nan 8.230 nan 0.000 0.403 157 K N 4.150 124.713 120.400 0.273 0.000 2.227 157 K HA 0.844 5.216 4.320 0.087 0.000 0.280 157 K C -0.842 175.904 176.600 0.243 0.000 1.041 157 K CA -0.302 56.111 56.287 0.210 0.000 0.905 157 K CB 1.478 34.093 32.500 0.191 0.000 1.068 157 K HN 0.726 nan 8.250 nan 0.000 0.470 158 A N 4.398 127.298 122.820 0.134 0.000 2.520 158 A HA 0.567 4.939 4.320 0.087 0.000 0.298 158 A C -2.801 174.727 177.584 -0.094 0.000 1.051 158 A CA -1.559 50.494 52.037 0.026 0.000 0.690 158 A CB 1.443 20.462 19.000 0.031 0.000 1.281 158 A HN 0.424 nan 8.150 nan 0.000 0.402 159 P HA 0.438 nan 4.420 nan 0.000 0.282 159 P C -0.431 176.800 177.300 -0.115 0.000 1.249 159 P CA -0.193 62.817 63.100 -0.151 0.000 0.806 159 P CB 0.707 32.302 31.700 -0.174 0.000 0.984 160 I N 2.465 122.995 120.570 -0.068 0.000 2.618 160 I HA 0.027 4.249 4.170 0.087 0.000 0.284 160 I C 0.941 177.050 176.117 -0.013 0.000 1.146 160 I CA 0.031 61.324 61.300 -0.012 0.000 1.425 160 I CB -0.068 37.855 38.000 -0.128 0.000 1.383 160 I HN 0.131 nan 8.210 nan 0.000 0.562 161 L N 5.341 126.594 121.223 0.050 0.000 2.399 161 L HA 0.302 4.694 4.340 0.087 0.000 0.265 161 L C 0.706 177.601 176.870 0.043 0.000 1.089 161 L CA -0.622 54.235 54.840 0.028 0.000 0.802 161 L CB 1.337 43.420 42.059 0.040 0.000 1.180 161 L HN 0.692 nan 8.230 nan 0.000 0.454 162 S N -0.788 114.926 115.700 0.023 0.000 2.568 162 S HA 0.000 4.522 4.470 0.087 0.000 0.282 162 S C 0.474 175.104 174.600 0.050 0.000 1.338 162 S CA -0.652 57.562 58.200 0.025 0.000 1.045 162 S CB 0.850 64.059 63.200 0.014 0.000 0.873 162 S HN 0.577 nan 8.310 nan 0.000 0.516 163 D N 1.795 122.225 120.400 0.051 0.000 2.178 163 D HA -0.104 4.588 4.640 0.087 0.000 0.201 163 D C 2.277 178.613 176.300 0.061 0.000 0.980 163 D CA 1.786 55.827 54.000 0.069 0.000 0.842 163 D CB -0.592 40.244 40.800 0.060 0.000 0.948 163 D HN 0.754 nan 8.370 nan 0.000 0.472 164 S N 0.296 116.021 115.700 0.043 0.000 2.355 164 S HA -0.169 4.353 4.470 0.087 0.000 0.222 164 S C 2.126 176.749 174.600 0.039 0.000 1.031 164 S CA 1.592 59.815 58.200 0.038 0.000 0.993 164 S CB -0.592 62.623 63.200 0.025 0.000 0.859 164 S HN 0.288 nan 8.310 nan 0.000 0.453 165 S N 0.696 116.416 115.700 0.034 0.000 2.402 165 S HA -0.121 4.401 4.470 0.087 0.000 0.229 165 S C 2.120 176.745 174.600 0.042 0.000 1.021 165 S CA 0.811 59.028 58.200 0.027 0.000 0.974 165 S CB -1.370 61.841 63.200 0.018 0.000 0.800 165 S HN 0.684 nan 8.310 nan 0.000 0.484 166 c N 2.047 120.690 118.600 0.072 0.000 2.436 166 c HA 0.050 4.672 4.570 0.087 0.000 0.277 166 c C 2.747 176.926 174.090 0.148 0.000 1.241 166 c CA 1.265 57.664 56.329 0.116 0.000 1.721 166 c CB -1.216 41.366 42.510 0.120 0.000 2.043 166 c HN 0.671 nan 8.230 nan 0.000 0.472 167 K N 0.447 120.916 120.400 0.116 0.000 2.097 167 K HA -0.101 4.271 4.320 0.087 0.000 0.206 167 K C 2.238 178.896 176.600 0.095 0.000 1.049 167 K CA 1.796 58.155 56.287 0.121 0.000 0.933 167 K CB -0.219 32.334 32.500 0.089 0.000 0.717 167 K HN 0.440 nan 8.250 nan 0.000 0.442 168 S N 0.737 116.470 115.700 0.054 0.000 2.383 168 S HA -0.119 4.403 4.470 0.087 0.000 0.227 168 S C 2.055 176.643 174.600 -0.021 0.000 1.026 168 S CA 1.146 59.358 58.200 0.020 0.000 0.981 168 S CB -0.131 63.073 63.200 0.008 0.000 0.818 168 S HN 0.429 nan 8.310 nan 0.000 0.472 169 A N -0.019 122.766 122.820 -0.058 0.000 1.969 169 A HA 0.039 4.411 4.320 0.087 0.000 0.218 169 A C 0.411 177.761 177.584 -0.391 0.000 1.169 169 A CA 0.985 52.868 52.037 -0.256 0.000 0.635 169 A CB -0.277 18.522 19.000 -0.335 0.000 0.810 169 A HN 0.533 nan 8.150 nan 0.000 0.445 170 Y N -0.462 119.871 120.300 0.055 0.000 2.584 170 Y HA 0.336 4.939 4.550 0.087 0.000 0.358 170 Y C -2.706 173.259 175.900 0.109 0.000 1.028 170 Y CA -3.243 54.924 58.100 0.112 0.000 1.148 170 Y CB 0.385 38.953 38.460 0.180 0.000 1.126 170 Y HN 0.096 nan 8.280 nan 0.000 0.658 171 P HA 0.075 nan 4.420 nan 0.000 0.264 171 P C 1.044 178.420 177.300 0.128 0.000 1.183 171 P CA 1.404 64.576 63.100 0.120 0.000 0.763 171 P CB 0.787 32.530 31.700 0.072 0.000 0.807 172 G N 2.532 111.394 108.800 0.104 0.000 2.155 172 G HA2 -0.314 3.698 3.960 0.087 0.000 0.257 172 G HA3 -0.314 3.698 3.960 0.087 0.000 0.257 172 G C 0.710 175.660 174.900 0.083 0.000 0.983 172 G CA 0.247 45.393 45.100 0.077 0.000 0.676 172 G HN 0.599 nan 8.290 nan 0.000 0.528 173 Q N -1.175 118.713 119.800 0.147 0.000 2.245 173 Q HA 0.294 4.686 4.340 0.087 0.000 0.250 173 Q C 0.562 176.702 176.000 0.233 0.000 0.830 173 Q CA -0.184 55.714 55.803 0.158 0.000 0.950 173 Q CB 0.953 29.838 28.738 0.244 0.000 1.124 173 Q HN 0.494 nan 8.270 nan 0.000 0.502 174 I N 2.966 123.669 120.570 0.222 0.000 2.312 174 I HA 0.126 4.348 4.170 0.087 0.000 0.291 174 I C 0.913 177.112 176.117 0.137 0.000 1.031 174 I CA 0.238 61.657 61.300 0.198 0.000 1.293 174 I CB 0.582 38.681 38.000 0.165 0.000 1.403 174 I HN 0.056 nan 8.210 nan 0.000 0.484 175 T N 1.592 116.226 114.554 0.134 0.000 2.884 175 T HA 0.235 4.637 4.350 0.087 0.000 0.277 175 T C 1.245 176.002 174.700 0.095 0.000 0.976 175 T CA -0.196 61.960 62.100 0.095 0.000 0.956 175 T CB 1.218 70.134 68.868 0.081 0.000 1.113 175 T HN 0.567 nan 8.240 nan 0.000 0.554 176 S N 0.087 115.828 115.700 0.068 0.000 2.547 176 S HA -0.043 4.479 4.470 0.087 0.000 0.235 176 S C 0.972 175.616 174.600 0.073 0.000 0.980 176 S CA 0.130 58.365 58.200 0.059 0.000 0.941 176 S CB -0.655 62.560 63.200 0.025 0.000 0.763 176 S HN 0.697 nan 8.310 nan 0.000 0.532 177 N N 0.797 119.557 118.700 0.101 0.000 2.235 177 N HA 0.363 5.155 4.740 0.087 0.000 0.209 177 N C -0.447 175.194 175.510 0.219 0.000 1.122 177 N CA 0.244 53.387 53.050 0.156 0.000 0.845 177 N CB 0.298 38.898 38.487 0.189 0.000 1.004 177 N HN 0.520 nan 8.380 nan 0.000 0.499 178 M N 0.341 120.055 119.600 0.190 0.000 2.518 178 M HA 0.458 4.990 4.480 0.087 0.000 0.300 178 M C -1.210 175.221 176.300 0.219 0.000 1.175 178 M CA -1.018 54.371 55.300 0.147 0.000 0.890 178 M CB 2.527 35.192 32.600 0.109 0.000 1.710 178 M HN -0.044 nan 8.290 nan 0.000 0.453 179 F N -0.810 119.180 119.950 0.067 0.000 2.613 179 F HA 0.849 5.425 4.527 0.083 0.000 0.314 179 F C -1.426 174.415 175.800 0.068 0.000 1.075 179 F CA -1.200 56.835 58.000 0.059 0.000 0.945 179 F CB 0.875 39.913 39.000 0.063 0.000 1.310 179 F HN 0.472 nan 8.300 nan 0.000 0.467 180 c N 2.311 121.053 118.600 0.236 0.000 2.358 180 c HA 0.950 5.572 4.570 0.087 0.000 0.342 180 c C 0.236 174.523 174.090 0.327 0.000 1.234 180 c CA 0.009 56.427 56.329 0.149 0.000 1.969 180 c CB 0.330 42.903 42.510 0.105 0.000 2.346 180 c HN 1.060 nan 8.230 nan 0.000 0.525 181 A N 2.117 125.127 122.820 0.315 0.000 2.539 181 A HA 0.992 5.364 4.320 0.087 0.000 0.296 181 A C -0.018 177.639 177.584 0.122 0.000 1.073 181 A CA 0.385 52.535 52.037 0.189 0.000 0.700 181 A CB 1.318 20.369 19.000 0.085 0.000 1.296 181 A HN 2.058 nan 8.150 nan 0.000 0.405 182 G N -0.433 108.315 108.800 -0.087 0.000 2.217 182 G HA2 0.300 4.312 3.960 0.087 0.000 0.173 182 G HA3 0.300 4.312 3.960 0.087 0.000 0.173 182 G C -1.600 173.011 174.900 -0.482 0.000 1.324 182 G CA -0.206 44.803 45.100 -0.151 0.000 1.225 182 G HN 1.310 nan 8.290 nan 0.000 0.494 183 Y N 0.495 120.831 120.300 0.059 0.000 2.332 183 Y HA 0.542 5.143 4.550 0.085 0.000 0.325 183 Y C 1.283 177.199 175.900 0.027 0.000 1.054 183 Y CA -0.787 57.336 58.100 0.039 0.000 1.119 183 Y CB 1.737 40.218 38.460 0.034 0.000 1.168 183 Y HN 0.428 nan 8.280 nan 0.000 0.439 184 L N 2.061 123.356 121.223 0.120 0.000 2.265 184 L HA -0.160 4.232 4.340 0.087 0.000 0.215 184 L C 2.273 179.185 176.870 0.069 0.000 1.117 184 L CA 1.270 56.149 54.840 0.065 0.000 0.782 184 L CB -0.050 42.027 42.059 0.030 0.000 0.914 184 L HN 0.727 nan 8.230 nan 0.000 0.441 185 E N 1.075 121.335 120.200 0.101 0.000 2.338 185 E HA 0.006 4.408 4.350 0.087 0.000 0.197 185 E C 1.028 177.661 176.600 0.055 0.000 1.007 185 E CA 0.845 57.285 56.400 0.067 0.000 0.849 185 E CB -0.112 29.626 29.700 0.063 0.000 0.774 185 E HN 0.356 nan 8.360 nan 0.000 0.506 186 G N -0.330 108.520 108.800 0.084 0.000 2.757 186 G HA2 0.022 4.034 3.960 0.087 0.000 0.638 186 G HA3 0.022 4.034 3.960 0.087 0.000 0.638 186 G C 0.710 175.632 174.900 0.036 0.000 1.344 186 G CA 0.529 45.667 45.100 0.063 0.000 0.855 186 G HN 1.005 nan 8.290 nan 0.000 0.537 187 G N -1.474 107.340 108.800 0.023 0.000 2.258 187 G HA2 -0.157 3.855 3.960 0.087 0.000 0.233 187 G HA3 -0.157 3.855 3.960 0.087 0.000 0.233 187 G C 0.269 175.161 174.900 -0.013 0.000 1.006 187 G CA 1.470 46.564 45.100 -0.009 0.000 0.620 187 G HN 1.398 nan 8.290 nan 0.000 0.511 188 K N 0.601 121.013 120.400 0.019 0.000 2.578 188 K HA 0.593 4.965 4.320 0.087 0.000 0.250 188 K C -1.758 174.944 176.600 0.170 0.000 0.955 188 K CA -0.727 55.589 56.287 0.049 0.000 0.825 188 K CB 2.281 34.728 32.500 -0.089 0.000 1.151 188 K HN 0.167 nan 8.250 nan 0.000 0.432 189 D N 0.506 120.984 120.400 0.131 0.000 2.694 189 D HA 0.124 4.816 4.640 0.087 0.000 0.260 189 D C -0.782 175.588 176.300 0.117 0.000 1.250 189 D CA -0.256 53.831 54.000 0.146 0.000 0.763 189 D CB 1.714 42.581 40.800 0.110 0.000 1.311 189 D HN 0.415 nan 8.370 nan 0.000 0.420 190 S N -0.234 115.554 115.700 0.146 0.000 2.655 190 S HA 0.737 5.259 4.470 0.087 0.000 0.265 190 S C 0.177 174.825 174.600 0.079 0.000 1.240 190 S CA -0.401 57.871 58.200 0.120 0.000 0.986 190 S CB 1.378 64.692 63.200 0.188 0.000 0.985 190 S HN 0.707 nan 8.310 nan 0.000 0.562 191 c N -0.569 118.082 118.600 0.084 0.000 3.293 191 c HA 0.470 5.092 4.570 0.087 0.000 0.362 191 c C -0.803 173.365 174.090 0.130 0.000 1.539 191 c CA -0.558 55.818 56.329 0.078 0.000 1.201 191 c CB 0.978 43.510 42.510 0.038 0.000 1.770 191 c HN 1.098 nan 8.230 nan 0.000 0.440 192 Q N 0.603 120.491 119.800 0.146 0.000 2.304 192 Q HA 0.347 4.739 4.340 0.087 0.000 0.315 192 Q C 1.168 177.368 176.000 0.333 0.000 1.075 192 Q CA 2.023 57.962 55.803 0.225 0.000 0.988 192 Q CB 0.151 29.031 28.738 0.235 0.000 1.146 192 Q HN 1.761 nan 8.270 nan 0.000 0.383 193 G N 3.762 112.771 108.800 0.347 0.000 2.241 193 G HA2 -0.238 3.774 3.960 0.087 0.000 0.244 193 G HA3 -0.238 3.774 3.960 0.087 0.000 0.244 193 G C 0.398 175.552 174.900 0.424 0.000 0.998 193 G CA 0.275 45.636 45.100 0.434 0.000 0.621 193 G HN 0.761 nan 8.290 nan 0.000 0.519 194 D N 1.096 121.676 120.400 0.300 0.000 2.348 194 D HA 0.180 4.872 4.640 0.087 0.000 0.211 194 D C 1.379 177.805 176.300 0.211 0.000 0.998 194 D CA 0.742 54.886 54.000 0.240 0.000 0.873 194 D CB 0.030 40.932 40.800 0.169 0.000 0.925 194 D HN 0.370 nan 8.370 nan 0.000 0.524 195 S N -0.349 115.483 115.700 0.220 0.000 2.599 195 S HA 0.220 4.742 4.470 0.087 0.000 0.303 195 S C 1.580 176.225 174.600 0.075 0.000 1.267 195 S CA 0.939 59.264 58.200 0.207 0.000 1.055 195 S CB 0.670 64.071 63.200 0.336 0.000 0.790 195 S HN 0.501 nan 8.310 nan 0.000 0.500 196 G N 2.252 111.080 108.800 0.045 0.000 2.225 196 G HA2 -0.195 3.817 3.960 0.087 0.000 0.254 196 G HA3 -0.195 3.817 3.960 0.087 0.000 0.254 196 G C 0.427 175.370 174.900 0.072 0.000 0.988 196 G CA 0.036 45.135 45.100 -0.001 0.000 0.625 196 G HN 1.134 nan 8.290 nan 0.000 0.527 197 G N 0.596 109.467 108.800 0.118 0.000 2.580 197 G HA2 0.638 4.650 3.960 0.087 0.000 0.278 197 G HA3 0.638 4.650 3.960 0.087 0.000 0.278 197 G C -2.075 172.912 174.900 0.145 0.000 1.212 197 G CA -0.391 44.790 45.100 0.136 0.000 0.939 197 G HN 0.322 nan 8.290 nan 0.000 0.513 198 P HA 0.331 nan 4.420 nan 0.000 0.282 198 P C -0.806 176.552 177.300 0.097 0.000 1.249 198 P CA -0.406 62.785 63.100 0.152 0.000 0.806 198 P CB 1.844 33.714 31.700 0.283 0.000 0.984 199 V N 3.649 123.595 119.914 0.052 0.000 2.349 199 V HA 0.230 4.402 4.120 0.087 0.000 0.284 199 V C 0.151 176.248 176.094 0.005 0.000 1.014 199 V CA -0.642 61.647 62.300 -0.018 0.000 0.826 199 V CB 1.800 33.554 31.823 -0.116 0.000 1.009 199 V HN 0.265 nan 8.190 nan 0.000 0.431 200 V N 4.245 124.158 119.914 -0.001 0.000 2.417 200 V HA 0.487 4.659 4.120 0.087 0.000 0.291 200 V C -0.302 175.776 176.094 -0.027 0.000 1.024 200 V CA -0.309 61.964 62.300 -0.045 0.000 0.861 200 V CB 1.734 33.501 31.823 -0.093 0.000 0.985 200 V HN 0.986 nan 8.190 nan 0.000 0.436 201 c N 2.754 121.324 118.600 -0.049 0.000 2.397 201 c HA 0.511 5.133 4.570 0.087 0.000 0.325 201 c C 0.861 174.923 174.090 -0.047 0.000 1.201 201 c CA -0.873 55.427 56.329 -0.048 0.000 1.377 201 c CB 0.437 42.900 42.510 -0.079 0.000 2.038 201 c HN 1.010 nan 8.230 nan 0.000 0.457 202 S N 1.348 117.030 115.700 -0.029 0.000 3.549 202 S HA -0.118 4.404 4.470 0.087 0.000 0.366 202 S C 1.224 175.808 174.600 -0.028 0.000 1.012 202 S CA 1.584 59.769 58.200 -0.024 0.000 1.141 202 S CB -1.513 61.669 63.200 -0.031 0.000 0.910 202 S HN 2.474 nan 8.310 nan 0.000 0.471 203 G N -0.548 108.234 108.800 -0.029 0.000 2.143 203 G HA2 -0.308 3.704 3.960 0.087 0.000 0.248 203 G HA3 -0.308 3.704 3.960 0.087 0.000 0.248 203 G C -0.222 174.631 174.900 -0.079 0.000 0.991 203 G CA 0.667 45.742 45.100 -0.042 0.000 0.689 203 G HN 0.590 nan 8.290 nan 0.000 0.522 204 K N -0.507 119.841 120.400 -0.085 0.000 2.316 204 K HA 0.580 4.952 4.320 0.087 0.000 0.251 204 K C -0.447 176.090 176.600 -0.105 0.000 0.934 204 K CA -1.360 54.873 56.287 -0.089 0.000 0.802 204 K CB 2.286 34.751 32.500 -0.059 0.000 1.171 204 K HN 0.225 nan 8.250 nan 0.000 0.426 205 L N 3.680 124.840 121.223 -0.106 0.000 2.454 205 L HA 0.044 4.436 4.340 0.087 0.000 0.284 205 L C 0.927 177.803 176.870 0.010 0.000 1.139 205 L CA 0.747 55.544 54.840 -0.072 0.000 0.911 205 L CB 0.129 42.146 42.059 -0.069 0.000 1.262 205 L HN 0.433 nan 8.230 nan 0.000 0.453 206 Q N 3.447 123.264 119.800 0.028 0.000 2.391 206 Q HA 0.371 4.763 4.340 0.087 0.000 0.211 206 Q C 0.584 176.752 176.000 0.281 0.000 0.908 206 Q CA 0.625 56.467 55.803 0.065 0.000 0.920 206 Q CB 1.066 29.756 28.738 -0.079 0.000 1.056 206 Q HN 0.761 nan 8.270 nan 0.000 0.523 207 G N 0.175 109.156 108.800 0.301 0.000 2.672 207 G HA2 0.682 4.694 3.960 0.087 0.000 0.292 207 G HA3 0.682 4.694 3.960 0.087 0.000 0.292 207 G C -1.322 173.698 174.900 0.200 0.000 1.375 207 G CA -0.545 44.777 45.100 0.370 0.000 0.890 207 G HN 0.015 nan 8.290 nan 0.000 0.476 208 I N 0.564 121.255 120.570 0.201 0.000 2.498 208 I HA 0.252 4.474 4.170 0.087 0.000 0.290 208 I C -0.031 176.242 176.117 0.260 0.000 1.032 208 I CA -1.103 60.307 61.300 0.182 0.000 1.073 208 I CB 2.501 40.571 38.000 0.117 0.000 1.251 208 I HN 0.157 nan 8.210 nan 0.000 0.426 209 V N 4.988 125.071 119.914 0.282 0.000 2.475 209 V HA -0.031 4.141 4.120 0.087 0.000 0.292 209 V C 0.829 177.004 176.094 0.135 0.000 1.003 209 V CA 0.775 63.217 62.300 0.237 0.000 1.120 209 V CB 0.567 32.529 31.823 0.232 0.000 0.937 209 V HN 0.976 nan 8.190 nan 0.000 0.476 210 S N 5.199 120.874 115.700 -0.042 0.000 3.066 210 S HA 0.350 4.872 4.470 0.087 0.000 0.235 210 S C 0.033 174.716 174.600 0.138 0.000 0.995 210 S CA 0.058 58.346 58.200 0.147 0.000 0.835 210 S CB 0.539 63.811 63.200 0.121 0.000 0.814 210 S HN 0.884 nan 8.310 nan 0.000 0.594 211 W N -0.186 120.937 121.300 -0.295 0.000 2.923 211 W HA 0.620 5.331 4.660 0.085 0.000 0.373 211 W C -0.547 175.781 176.519 -0.317 0.000 1.205 211 W CA -0.464 56.709 57.345 -0.286 0.000 1.180 211 W CB 0.318 29.609 29.460 -0.281 0.000 1.477 211 W HN 0.610 nan 8.180 nan 0.000 0.581 212 G N -0.017 108.830 108.800 0.078 0.000 2.338 212 G HA2 0.372 4.384 3.960 0.087 0.000 0.295 212 G HA3 0.372 4.384 3.960 0.087 0.000 0.295 212 G C -2.029 173.014 174.900 0.238 0.000 1.461 212 G CA -0.540 44.529 45.100 -0.051 0.000 0.817 212 G HN 0.647 nan 8.290 nan 0.000 0.556 213 S N 0.340 116.244 115.700 0.339 0.000 2.399 213 S HA 0.580 5.102 4.470 0.087 0.000 0.301 213 S C 1.140 175.838 174.600 0.163 0.000 1.093 213 S CA 1.463 59.833 58.200 0.284 0.000 1.077 213 S CB -0.391 63.016 63.200 0.344 0.000 0.980 213 S HN 2.510 nan 8.310 nan 0.000 0.494 214 G N 3.894 112.766 108.800 0.120 0.000 2.601 214 G HA2 -0.232 3.780 3.960 0.087 0.000 0.261 214 G HA3 -0.232 3.780 3.960 0.087 0.000 0.261 214 G C -0.325 174.620 174.900 0.075 0.000 1.289 214 G CA -0.053 45.097 45.100 0.083 0.000 0.920 214 G HN 1.148 nan 8.290 nan 0.000 0.571 215 c N -0.662 117.972 118.600 0.057 0.000 2.535 215 c HA 0.853 5.475 4.570 0.087 0.000 0.319 215 c C 1.136 175.254 174.090 0.047 0.000 1.171 215 c CA 0.742 57.101 56.329 0.050 0.000 1.394 215 c CB 0.541 43.074 42.510 0.038 0.000 1.990 215 c HN 2.707 nan 8.230 nan 0.000 0.466 216 A N 1.856 124.711 122.820 0.058 0.000 2.847 216 A HA -0.171 4.201 4.320 0.087 0.000 0.263 216 A C 0.244 177.856 177.584 0.046 0.000 1.391 216 A CA 0.950 53.022 52.037 0.058 0.000 0.866 216 A CB -1.604 17.420 19.000 0.041 0.000 1.057 216 A HN 0.855 nan 8.150 nan 0.000 0.673 217 Q N 0.070 119.897 119.800 0.045 0.000 2.299 217 Q HA 0.314 4.706 4.340 0.087 0.000 0.246 217 Q C 0.411 176.425 176.000 0.024 0.000 0.935 217 Q CA -0.220 55.602 55.803 0.031 0.000 0.887 217 Q CB 0.834 29.591 28.738 0.032 0.000 1.223 217 Q HN 0.601 nan 8.270 nan 0.000 0.439 218 K N 1.738 122.146 120.400 0.013 0.000 2.484 218 K HA -0.117 4.255 4.320 0.087 0.000 0.280 218 K C -0.305 176.283 176.600 -0.021 0.000 1.013 218 K CA 0.622 56.912 56.287 0.006 0.000 1.029 218 K CB -0.000 32.502 32.500 0.004 0.000 0.902 218 K HN 0.674 nan 8.250 nan 0.000 0.481 219 N N 1.831 120.515 118.700 -0.027 0.000 2.828 219 N HA -0.160 4.632 4.740 0.087 0.000 0.248 219 N C -1.230 174.176 175.510 -0.173 0.000 1.044 219 N CA 0.791 53.793 53.050 -0.080 0.000 0.851 219 N CB -0.307 38.132 38.487 -0.080 0.000 1.136 219 N HN 0.507 nan 8.380 nan 0.000 0.572 220 K N 0.074 120.406 120.400 -0.114 0.000 2.842 220 K HA 0.289 4.661 4.320 0.087 0.000 0.176 220 K C -2.567 174.065 176.600 0.054 0.000 1.080 220 K CA -1.241 54.964 56.287 -0.137 0.000 0.954 220 K CB 1.418 33.893 32.500 -0.043 0.000 1.203 220 K HN 0.139 nan 8.250 nan 0.000 0.611 221 P HA 0.067 nan 4.420 nan 0.000 0.274 221 P C 0.438 177.776 177.300 0.063 0.000 1.256 221 P CA -0.204 62.957 63.100 0.102 0.000 0.795 221 P CB 0.758 32.511 31.700 0.088 0.000 1.038 222 G N -0.150 108.650 108.800 -0.001 0.000 2.432 222 G HA2 0.363 4.375 3.960 0.087 0.000 0.239 222 G HA3 0.363 4.375 3.960 0.087 0.000 0.239 222 G C -0.448 174.058 174.900 -0.657 0.000 1.291 222 G CA -0.286 44.625 45.100 -0.314 0.000 0.863 222 G HN 0.334 nan 8.290 nan 0.000 0.560 223 V N 2.366 121.581 119.914 -1.166 0.000 2.513 223 V HA 0.483 4.655 4.120 0.087 0.000 0.299 223 V C -0.895 174.395 176.094 -1.339 0.000 1.035 223 V CA -0.650 60.895 62.300 -1.259 0.000 0.889 223 V CB 1.083 31.747 31.823 -1.932 0.000 0.988 223 V HN 0.636 nan 8.190 nan 0.000 0.440 224 Y N 0.650 120.519 120.300 -0.718 0.000 2.462 224 Y HA 0.478 5.079 4.550 0.085 0.000 0.346 224 Y C 0.751 176.363 175.900 -0.479 0.000 0.976 224 Y CA -0.856 56.836 58.100 -0.680 0.000 1.044 224 Y CB 1.923 39.696 38.460 -1.145 0.000 1.230 224 Y HN 0.551 nan 8.280 nan 0.000 0.455 225 T N 2.672 117.209 114.554 -0.028 0.000 2.888 225 T HA 0.052 4.454 4.350 0.087 0.000 0.301 225 T C 0.076 174.941 174.700 0.275 0.000 1.001 225 T CA -0.414 61.754 62.100 0.113 0.000 1.147 225 T CB 0.167 69.084 68.868 0.081 0.000 0.931 225 T HN 0.388 nan 8.240 nan 0.000 0.541 226 K N 3.836 124.482 120.400 0.411 0.000 2.150 226 K HA 0.217 4.589 4.320 0.087 0.000 0.261 226 K C 1.011 177.872 176.600 0.436 0.000 1.127 226 K CA -0.321 56.272 56.287 0.509 0.000 0.989 226 K CB -0.140 32.599 32.500 0.399 0.000 1.475 226 K HN 0.388 nan 8.250 nan 0.000 0.391 227 V N 3.143 123.296 119.914 0.399 0.000 2.490 227 V HA -0.342 3.830 4.120 0.087 0.000 0.250 227 V C 2.314 178.575 176.094 0.280 0.000 1.061 227 V CA 1.857 64.380 62.300 0.372 0.000 1.064 227 V CB -0.926 31.043 31.823 0.242 0.000 0.670 227 V HN 0.993 nan 8.190 nan 0.000 0.461 228 c N 0.516 119.209 118.600 0.154 0.000 2.410 228 c HA -0.107 4.515 4.570 0.087 0.000 0.281 228 c C 2.339 176.438 174.090 0.016 0.000 1.318 228 c CA 0.660 57.029 56.329 0.066 0.000 1.776 228 c CB -1.683 40.833 42.510 0.011 0.000 1.942 228 c HN 0.575 nan 8.230 nan 0.000 0.508 229 N N 0.428 119.089 118.700 -0.065 0.000 2.453 229 N HA -0.025 4.767 4.740 0.087 0.000 0.183 229 N C 0.834 176.093 175.510 -0.418 0.000 1.041 229 N CA 1.211 54.071 53.050 -0.316 0.000 0.900 229 N CB -0.445 37.695 38.487 -0.579 0.000 0.961 229 N HN 0.773 nan 8.380 nan 0.000 0.443 230 Y N -1.177 119.206 120.300 0.138 0.000 2.481 230 Y HA 0.267 4.870 4.550 0.088 0.000 0.247 230 Y C 1.816 177.875 175.900 0.265 0.000 1.151 230 Y CA -0.290 57.960 58.100 0.250 0.000 1.238 230 Y CB 0.203 38.840 38.460 0.296 0.000 1.179 230 Y HN -0.201 nan 8.280 nan 0.000 0.524 231 V N -0.805 119.249 119.914 0.233 0.000 2.343 231 V HA -0.295 3.877 4.120 0.087 0.000 0.247 231 V C 2.461 178.621 176.094 0.111 0.000 1.051 231 V CA 2.286 64.673 62.300 0.146 0.000 1.036 231 V CB -0.622 31.247 31.823 0.076 0.000 0.654 231 V HN 0.462 nan 8.190 nan 0.000 0.451 232 S N -1.178 114.593 115.700 0.119 0.000 2.359 232 S HA -0.294 4.228 4.470 0.087 0.000 0.224 232 S C 1.686 176.365 174.600 0.132 0.000 1.035 232 S CA 2.219 60.477 58.200 0.096 0.000 1.018 232 S CB -0.496 62.758 63.200 0.090 0.000 0.876 232 S HN 0.750 nan 8.310 nan 0.000 0.448 233 W N 1.756 123.090 121.300 0.057 0.000 2.358 233 W HA -0.026 4.686 4.660 0.086 0.000 0.303 233 W C 1.745 178.263 176.519 -0.001 0.000 1.208 233 W CA 1.392 58.771 57.345 0.056 0.000 1.274 233 W CB -0.564 28.998 29.460 0.170 0.000 1.138 233 W HN 0.317 nan 8.180 nan 0.000 0.515 234 I N 0.996 121.509 120.570 -0.095 0.000 2.127 234 I HA -0.370 3.852 4.170 0.087 0.000 0.241 234 I C 2.466 178.317 176.117 -0.443 0.000 1.075 234 I CA 1.915 62.962 61.300 -0.422 0.000 1.334 234 I CB -0.651 37.276 38.000 -0.122 0.000 1.040 234 I HN -0.055 nan 8.210 nan 0.000 0.405 235 K N 0.470 120.727 120.400 -0.237 0.000 2.057 235 K HA -0.255 4.117 4.320 0.087 0.000 0.207 235 K C 2.132 178.582 176.600 -0.250 0.000 1.049 235 K CA 1.905 58.062 56.287 -0.218 0.000 0.931 235 K CB -0.217 32.217 32.500 -0.110 0.000 0.714 235 K HN 0.433 nan 8.250 nan 0.000 0.440 236 Q N 0.280 119.950 119.800 -0.218 0.000 2.172 236 Q HA -0.050 4.342 4.340 0.087 0.000 0.200 236 Q C 1.724 177.558 176.000 -0.277 0.000 0.964 236 Q CA 1.823 57.515 55.803 -0.185 0.000 0.855 236 Q CB -0.597 28.085 28.738 -0.093 0.000 0.918 236 Q HN -0.009 nan 8.270 nan 0.000 0.444 237 T N 1.271 115.540 114.554 -0.474 0.000 2.708 237 T HA -0.035 4.367 4.350 0.087 0.000 0.266 237 T C 1.774 176.132 174.700 -0.570 0.000 1.037 237 T CA 1.477 63.236 62.100 -0.568 0.000 1.146 237 T CB -0.291 67.996 68.868 -0.968 0.000 0.865 237 T HN 0.261 nan 8.240 nan 0.000 0.435 238 I N 1.452 121.560 120.570 -0.769 0.000 2.208 238 I HA -0.218 4.004 4.170 0.087 0.000 0.245 238 I C 2.861 178.789 176.117 -0.315 0.000 1.097 238 I CA 1.160 61.969 61.300 -0.818 0.000 1.363 238 I CB -0.465 37.002 38.000 -0.890 0.000 1.051 238 I HN 0.194 nan 8.210 nan 0.000 0.413 239 A N -0.721 121.955 122.820 -0.241 0.000 2.070 239 A HA -0.142 4.230 4.320 0.087 0.000 0.220 239 A C 2.194 179.742 177.584 -0.061 0.000 1.159 239 A CA 1.947 53.914 52.037 -0.115 0.000 0.656 239 A CB -0.300 18.638 19.000 -0.103 0.000 0.800 239 A HN 0.399 nan 8.150 nan 0.000 0.453 240 S N -0.631 115.026 115.700 -0.071 0.000 2.730 240 S HA 0.234 4.756 4.470 0.087 0.000 0.244 240 S C 0.135 174.752 174.600 0.028 0.000 1.022 240 S CA -0.625 57.563 58.200 -0.020 0.000 1.014 240 S CB 0.011 63.193 63.200 -0.031 0.000 0.963 240 S HN 0.580 nan 8.310 nan 0.000 0.540 241 N N 0.000 118.748 118.700 0.081 0.000 1.763 241 N HA 0.000 4.792 4.740 0.087 0.000 0.220 241 N CA 0.000 53.178 53.050 0.214 0.000 0.885 241 N CB 0.000 38.666 38.487 0.298 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667