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 3a86_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 0.000 176.098 176.117 -0.031 0.000 1.063 19 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 19 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 20 V N 4.176 124.088 119.914 -0.004 0.000 2.427 20 V HA 0.677 4.857 4.120 0.099 0.000 0.286 20 V C 1.143 177.242 176.094 0.007 0.000 1.034 20 V CA 0.541 62.837 62.300 -0.006 0.000 0.893 20 V CB 1.294 33.120 31.823 0.004 0.000 0.982 20 V HN 1.140 nan 8.190 nan 0.000 0.452 21 G N 3.568 112.366 108.800 -0.003 0.000 2.160 21 G HA2 -0.155 3.864 3.960 0.099 0.000 0.251 21 G HA3 -0.155 3.864 3.960 0.099 0.000 0.251 21 G C 0.486 175.400 174.900 0.024 0.000 1.008 21 G CA 0.297 45.395 45.100 -0.003 0.000 0.724 21 G HN 1.282 nan 8.290 nan 0.000 0.514 22 G N -0.686 108.133 108.800 0.032 0.000 2.695 22 G HA2 0.861 4.880 3.960 0.099 0.000 0.213 22 G HA3 0.861 4.880 3.960 0.099 0.000 0.213 22 G C -0.307 174.678 174.900 0.141 0.000 1.406 22 G CA -0.417 44.728 45.100 0.077 0.000 1.049 22 G HN 1.340 nan 8.290 nan 0.000 0.573 23 Y N -3.176 117.103 120.300 -0.034 0.000 2.588 23 Y HA 0.664 5.276 4.550 0.104 0.000 0.343 23 Y C -0.211 175.661 175.900 -0.046 0.000 1.065 23 Y CA -1.302 56.778 58.100 -0.035 0.000 1.038 23 Y CB 0.754 39.197 38.460 -0.028 0.000 1.297 23 Y HN 0.405 nan 8.280 nan 0.000 0.467 24 T N 1.812 116.392 114.554 0.044 0.000 2.817 24 T HA 0.046 4.455 4.350 0.099 0.000 0.295 24 T C 0.833 175.511 174.700 -0.036 0.000 0.958 24 T CA -0.189 61.886 62.100 -0.041 0.000 1.157 24 T CB 0.280 69.161 68.868 0.022 0.000 0.898 24 T HN 0.918 nan 8.240 nan 0.000 0.536 25 c N 2.686 121.166 118.600 -0.200 0.000 2.429 25 c HA 0.308 4.938 4.570 0.099 0.000 0.277 25 c C 1.693 175.785 174.090 0.003 0.000 1.262 25 c CA 0.486 56.720 56.329 -0.159 0.000 1.733 25 c CB -1.625 40.742 42.510 -0.239 0.000 2.010 25 c HN 1.246 nan 8.230 nan 0.000 0.483 26 G N -0.517 108.276 108.800 -0.012 0.000 3.233 26 G HA2 0.409 4.429 3.960 0.099 0.000 0.686 26 G HA3 0.409 4.429 3.960 0.099 0.000 0.686 26 G C -0.416 174.480 174.900 -0.006 0.000 1.153 26 G CA -0.471 44.636 45.100 0.012 0.000 0.853 26 G HN 1.083 nan 8.290 nan 0.000 0.582 27 A N 1.946 124.772 122.820 0.010 0.000 2.573 27 A HA 0.463 4.843 4.320 0.099 0.000 0.250 27 A C 1.434 179.022 177.584 0.006 0.000 1.049 27 A CA 1.384 53.431 52.037 0.017 0.000 0.767 27 A CB -0.553 18.465 19.000 0.029 0.000 0.965 27 A HN 2.251 nan 8.150 nan 0.000 0.514 28 N N 0.282 118.983 118.700 0.001 0.000 2.708 28 N HA -0.247 4.552 4.740 0.099 0.000 0.251 28 N C 0.788 176.279 175.510 -0.032 0.000 1.123 28 N CA 1.331 54.375 53.050 -0.011 0.000 0.739 28 N CB -1.726 36.767 38.487 0.010 0.000 1.113 28 N HN 0.992 nan 8.380 nan 0.000 0.561 29 T N -4.088 110.440 114.554 -0.045 0.000 3.085 29 T HA 0.158 4.568 4.350 0.099 0.000 0.263 29 T C 0.605 175.249 174.700 -0.093 0.000 1.127 29 T CA 0.562 62.639 62.100 -0.038 0.000 1.103 29 T CB 0.356 69.217 68.868 -0.011 0.000 0.921 29 T HN 0.079 nan 8.240 nan 0.000 0.510 30 V N 3.539 123.334 119.914 -0.199 0.000 2.271 30 V HA 0.303 4.483 4.120 0.099 0.000 0.259 30 V C -1.652 174.131 176.094 -0.518 0.000 1.030 30 V CA -1.613 60.414 62.300 -0.455 0.000 0.957 30 V CB 1.040 32.564 31.823 -0.499 0.000 1.186 30 V HN 0.208 nan 8.190 nan 0.000 0.471 31 P HA -0.110 nan 4.420 nan 0.000 0.230 31 P C 1.005 178.267 177.300 -0.063 0.000 1.158 31 P CA 0.979 64.011 63.100 -0.113 0.000 0.769 31 P CB 0.073 31.779 31.700 0.009 0.000 0.807 32 Y N -1.227 119.099 120.300 0.043 0.000 2.511 32 Y HA 0.344 4.950 4.550 0.094 0.000 0.279 32 Y C 1.192 177.130 175.900 0.063 0.000 1.157 32 Y CA -1.008 57.123 58.100 0.052 0.000 1.300 32 Y CB -1.341 37.145 38.460 0.043 0.000 1.052 32 Y HN -0.150 nan 8.280 nan 0.000 0.529 33 Q N 2.832 122.480 119.800 -0.253 0.000 2.297 33 Q HA 0.383 4.783 4.340 0.099 0.000 0.267 33 Q C -0.416 175.660 176.000 0.127 0.000 1.006 33 Q CA -0.376 55.389 55.803 -0.065 0.000 0.896 33 Q CB 1.121 29.714 28.738 -0.241 0.000 1.186 33 Q HN 0.361 nan 8.270 nan 0.000 0.392 34 V N 1.140 121.171 119.914 0.196 0.000 2.919 34 V HA 0.824 5.004 4.120 0.099 0.000 0.316 34 V C -0.608 175.662 176.094 0.294 0.000 1.077 34 V CA -0.706 61.719 62.300 0.209 0.000 0.977 34 V CB 2.022 33.913 31.823 0.113 0.000 1.039 34 V HN 0.740 nan 8.190 nan 0.000 0.441 35 S N 3.113 118.894 115.700 0.135 0.000 2.451 35 S HA 0.690 5.220 4.470 0.099 0.000 0.301 35 S C -0.635 173.856 174.600 -0.181 0.000 1.116 35 S CA -0.765 57.441 58.200 0.010 0.000 1.093 35 S CB 0.542 63.560 63.200 -0.304 0.000 1.017 35 S HN 0.782 nan 8.310 nan 0.000 0.482 36 L N 5.174 126.164 121.223 -0.389 0.000 2.276 36 L HA 0.506 4.906 4.340 0.099 0.000 0.286 36 L C 0.394 176.841 176.870 -0.704 0.000 1.061 36 L CA -0.641 53.839 54.840 -0.600 0.000 0.807 36 L CB 0.846 42.352 42.059 -0.921 0.000 1.177 36 L HN 0.630 nan 8.230 nan 0.000 0.429 37 N N 1.690 120.193 118.700 -0.329 0.000 2.354 37 N HA 0.267 5.067 4.740 0.099 0.000 0.287 37 N C -0.583 174.853 175.510 -0.123 0.000 1.016 37 N CA -0.263 52.646 53.050 -0.235 0.000 0.871 37 N CB 2.153 40.446 38.487 -0.324 0.000 1.299 37 N HN 0.597 nan 8.380 nan 0.000 0.482 38 S N 1.389 116.918 115.700 -0.285 0.000 2.558 38 S HA 0.429 4.958 4.470 0.099 0.000 0.238 38 S C 0.890 175.141 174.600 -0.582 0.000 1.183 38 S CA 0.104 58.043 58.200 -0.436 0.000 1.185 38 S CB -0.072 62.780 63.200 -0.580 0.000 1.003 38 S HN 0.915 nan 8.310 nan 0.000 0.478 39 G N 0.700 109.273 108.800 -0.378 0.000 2.195 39 G HA2 -0.157 3.863 3.960 0.099 0.000 0.224 39 G HA3 -0.157 3.863 3.960 0.099 0.000 0.224 39 G C -0.213 174.668 174.900 -0.031 0.000 0.990 39 G CA 0.277 45.278 45.100 -0.165 0.000 0.639 39 G HN 1.457 nan 8.290 nan 0.000 0.514 40 Y N -2.548 117.734 120.300 -0.029 0.000 2.620 40 Y HA 0.670 5.282 4.550 0.102 0.000 0.331 40 Y C -0.398 175.514 175.900 0.020 0.000 1.173 40 Y CA -1.387 56.700 58.100 -0.022 0.000 1.076 40 Y CB 0.078 38.526 38.460 -0.021 0.000 1.336 40 Y HN 0.450 nan 8.280 nan 0.000 0.459 41 H N 2.591 121.675 119.070 0.023 0.000 2.964 41 H HA 0.289 4.898 4.556 0.089 0.000 0.328 41 H C -0.048 175.382 175.328 0.170 0.000 1.030 41 H CA 0.626 56.633 56.048 -0.069 0.000 1.445 41 H CB 0.531 30.195 29.762 -0.164 0.000 1.449 41 H HN 0.678 nan 8.280 nan 0.000 0.581 42 F N 1.058 120.636 119.950 -0.620 0.000 2.876 42 F HA 0.435 5.033 4.527 0.118 0.000 0.344 42 F C -0.581 174.992 175.800 -0.378 0.000 1.029 42 F CA -0.714 57.098 58.000 -0.313 0.000 1.154 42 F CB 0.026 38.992 39.000 -0.057 0.000 1.040 42 F HN 0.483 nan 8.300 nan 0.000 0.576 43 c N 0.587 118.480 118.600 -1.179 0.000 3.312 43 c HA 0.755 5.385 4.570 0.099 0.000 0.332 43 c C 0.635 174.517 174.090 -0.347 0.000 1.340 43 c CA -0.554 55.435 56.329 -0.566 0.000 1.265 43 c CB 1.157 43.383 42.510 -0.473 0.000 1.563 43 c HN 0.703 nan 8.230 nan 0.000 0.471 44 G N -0.038 108.763 108.800 0.001 0.000 2.531 44 G HA2 0.801 4.821 3.960 0.099 0.000 0.313 44 G HA3 0.801 4.821 3.960 0.099 0.000 0.313 44 G C -0.236 174.686 174.900 0.037 0.000 1.238 44 G CA 0.240 45.421 45.100 0.135 0.000 0.994 44 G HN 1.439 nan 8.290 nan 0.000 0.493 45 G N -1.858 106.999 108.800 0.096 0.000 2.559 45 G HA2 0.521 4.541 3.960 0.099 0.000 0.291 45 G HA3 0.521 4.541 3.960 0.099 0.000 0.291 45 G C -1.385 173.600 174.900 0.143 0.000 1.424 45 G CA -0.325 44.827 45.100 0.087 0.000 0.786 45 G HN 0.855 nan 8.290 nan 0.000 0.485 46 S N -0.499 115.293 115.700 0.153 0.000 2.561 46 S HA 0.494 5.024 4.470 0.099 0.000 0.303 46 S C -0.775 173.933 174.600 0.180 0.000 1.110 46 S CA -0.486 57.839 58.200 0.209 0.000 1.034 46 S CB 1.668 64.975 63.200 0.178 0.000 1.010 46 S HN 0.728 nan 8.310 nan 0.000 0.482 47 L N 5.037 126.384 121.223 0.207 0.000 2.369 47 L HA 0.424 4.823 4.340 0.099 0.000 0.279 47 L C 0.634 177.594 176.870 0.150 0.000 1.108 47 L CA 0.226 55.168 54.840 0.170 0.000 0.852 47 L CB 0.092 42.248 42.059 0.162 0.000 1.169 47 L HN 0.817 nan 8.230 nan 0.000 0.452 48 I N 1.130 121.785 120.570 0.141 0.000 3.941 48 I HA 0.415 4.645 4.170 0.099 0.000 0.321 48 I C -0.034 176.144 176.117 0.102 0.000 1.284 48 I CA -0.085 61.275 61.300 0.101 0.000 1.226 48 I CB -0.065 37.981 38.000 0.078 0.000 1.045 48 I HN 0.699 nan 8.210 nan 0.000 0.420 49 N N -0.386 118.400 118.700 0.143 0.000 3.339 49 N HA 0.096 4.895 4.740 0.099 0.000 0.275 49 N C 0.409 175.999 175.510 0.133 0.000 1.514 49 N CA -0.092 53.037 53.050 0.131 0.000 0.879 49 N CB 0.424 38.995 38.487 0.141 0.000 1.557 49 N HN -0.096 nan 8.380 nan 0.000 0.524 50 S N -1.548 114.214 115.700 0.104 0.000 2.469 50 S HA -0.146 4.384 4.470 0.099 0.000 0.238 50 S C 0.726 175.349 174.600 0.039 0.000 0.998 50 S CA 1.160 59.401 58.200 0.068 0.000 0.957 50 S CB -0.505 62.724 63.200 0.049 0.000 0.764 50 S HN 0.623 nan 8.310 nan 0.000 0.514 51 Q N -1.333 118.501 119.800 0.057 0.000 2.185 51 Q HA 0.295 4.695 4.340 0.099 0.000 0.234 51 Q C -1.128 174.680 176.000 -0.321 0.000 0.819 51 Q CA -0.198 55.528 55.803 -0.129 0.000 0.961 51 Q CB 0.669 29.309 28.738 -0.163 0.000 1.140 51 Q HN 0.622 nan 8.270 nan 0.000 0.492 52 W N 0.216 121.521 121.300 0.008 0.000 3.022 52 W HA 0.557 5.269 4.660 0.088 0.000 0.335 52 W C -0.951 175.580 176.519 0.020 0.000 1.133 52 W CA -0.658 56.690 57.345 0.004 0.000 1.219 52 W CB 1.517 30.967 29.460 -0.016 0.000 1.409 52 W HN -0.366 nan 8.180 nan 0.000 0.507 53 V N 3.294 123.378 119.914 0.283 0.000 2.604 53 V HA 0.495 4.675 4.120 0.099 0.000 0.305 53 V C -0.599 175.618 176.094 0.205 0.000 1.043 53 V CA -1.114 61.302 62.300 0.193 0.000 0.888 53 V CB 1.832 33.724 31.823 0.115 0.000 0.995 53 V HN 0.287 nan 8.190 nan 0.000 0.429 54 V N 3.868 123.879 119.914 0.161 0.000 2.407 54 V HA 0.650 4.829 4.120 0.099 0.000 0.278 54 V C 0.285 176.445 176.094 0.110 0.000 1.037 54 V CA 0.322 62.708 62.300 0.143 0.000 0.900 54 V CB 1.506 33.405 31.823 0.126 0.000 0.983 54 V HN 0.969 nan 8.190 nan 0.000 0.459 55 S N 3.245 118.999 115.700 0.090 0.000 2.911 55 S HA 0.882 5.412 4.470 0.099 0.000 0.319 55 S C -0.429 174.167 174.600 -0.006 0.000 1.154 55 S CA 0.024 58.246 58.200 0.037 0.000 0.857 55 S CB 1.748 64.954 63.200 0.012 0.000 1.279 55 S HN 1.036 nan 8.310 nan 0.000 0.593 56 A N 0.605 123.376 122.820 -0.081 0.000 2.310 56 A HA 0.722 5.102 4.320 0.099 0.000 0.299 56 A C 1.176 178.628 177.584 -0.218 0.000 1.147 56 A CA 0.152 52.096 52.037 -0.155 0.000 0.818 56 A CB 0.344 19.185 19.000 -0.265 0.000 1.096 56 A HN 1.282 nan 8.150 nan 0.000 0.495 57 A N 1.275 123.896 122.820 -0.331 0.000 1.978 57 A HA -0.187 4.193 4.320 0.099 0.000 0.220 57 A C 1.768 179.102 177.584 -0.417 0.000 1.170 57 A CA 1.840 53.543 52.037 -0.557 0.000 0.636 57 A CB -1.032 17.165 19.000 -1.339 0.000 0.810 57 A HN 1.111 nan 8.150 nan 0.000 0.448 58 H N -2.003 116.910 119.070 -0.263 0.000 2.561 58 H HA -0.030 4.588 4.556 0.104 0.000 0.278 58 H C 1.266 176.659 175.328 0.108 0.000 1.014 58 H CA 1.254 57.331 56.048 0.049 0.000 1.211 58 H CB -0.588 29.270 29.762 0.161 0.000 1.365 58 H HN 0.414 nan 8.280 nan 0.000 0.594 59 c N 0.895 119.387 118.600 -0.181 0.000 2.697 59 c HA 0.068 4.697 4.570 0.099 0.000 0.267 59 c C 0.813 174.990 174.090 0.146 0.000 1.278 59 c CA -0.699 55.650 56.329 0.034 0.000 1.708 59 c CB -2.106 40.389 42.510 -0.024 0.000 1.860 59 c HN 0.569 nan 8.230 nan 0.000 0.589 60 Y N 4.286 124.592 120.300 0.010 0.000 2.717 60 Y HA 0.276 4.885 4.550 0.099 0.000 0.330 60 Y C 0.519 176.404 175.900 -0.025 0.000 1.217 60 Y CA 0.566 58.675 58.100 0.014 0.000 1.506 60 Y CB -0.029 38.430 38.460 -0.001 0.000 1.268 60 Y HN 0.490 nan 8.280 nan 0.000 0.561 61 K N 2.695 122.370 120.400 -1.208 0.000 2.578 61 K HA 0.609 4.989 4.320 0.099 0.000 0.287 61 K C -1.188 174.810 176.600 -1.003 0.000 1.010 61 K CA -0.765 54.807 56.287 -1.191 0.000 0.889 61 K CB 0.840 32.910 32.500 -0.717 0.000 1.514 61 K HN 0.557 nan 8.250 nan 0.000 0.424 62 S N -0.625 114.732 115.700 -0.571 0.000 2.617 62 S HA 0.517 5.046 4.470 0.099 0.000 0.269 62 S C 0.912 175.385 174.600 -0.212 0.000 1.292 62 S CA 0.146 58.194 58.200 -0.253 0.000 1.010 62 S CB 0.622 63.768 63.200 -0.090 0.000 0.944 62 S HN 1.612 nan 8.310 nan 0.000 0.536 63 G N 0.800 109.525 108.800 -0.125 0.000 2.246 63 G HA2 -0.212 3.807 3.960 0.099 0.000 0.273 63 G HA3 -0.212 3.807 3.960 0.099 0.000 0.273 63 G C -0.154 174.678 174.900 -0.113 0.000 1.055 63 G CA 0.050 45.084 45.100 -0.109 0.000 0.851 63 G HN 0.812 nan 8.290 nan 0.000 0.500 64 I N 0.117 120.637 120.570 -0.084 0.000 2.441 64 I HA 0.236 4.465 4.170 0.099 0.000 0.287 64 I C 0.780 176.862 176.117 -0.058 0.000 1.049 64 I CA -0.040 61.241 61.300 -0.032 0.000 1.381 64 I CB 1.369 39.382 38.000 0.021 0.000 1.409 64 I HN 0.278 nan 8.210 nan 0.000 0.523 65 Q N 5.704 125.453 119.800 -0.085 0.000 2.307 65 Q HA 0.424 4.823 4.340 0.099 0.000 0.262 65 Q C -1.351 174.567 176.000 -0.138 0.000 0.961 65 Q CA -0.719 55.017 55.803 -0.112 0.000 0.882 65 Q CB 1.946 30.589 28.738 -0.159 0.000 1.264 65 Q HN 0.476 nan 8.270 nan 0.000 0.446 66 V N 5.037 124.895 119.914 -0.093 0.000 2.461 66 V HA 0.370 4.549 4.120 0.099 0.000 0.275 66 V C -0.081 175.978 176.094 -0.058 0.000 1.047 66 V CA -0.238 62.016 62.300 -0.078 0.000 0.955 66 V CB 1.138 32.942 31.823 -0.033 0.000 0.988 66 V HN 0.719 nan 8.190 nan 0.000 0.471 67 R N 5.628 126.078 120.500 -0.084 0.000 2.360 67 R HA 0.651 5.051 4.340 0.099 0.000 0.318 67 R C -1.154 175.199 176.300 0.087 0.000 0.950 67 R CA -0.550 55.548 56.100 -0.005 0.000 0.837 67 R CB 1.453 31.594 30.300 -0.264 0.000 1.165 67 R HN 0.574 nan 8.270 nan 0.000 0.458 68 L N 0.682 122.001 121.223 0.161 0.000 2.334 68 L HA 0.533 4.933 4.340 0.099 0.000 0.270 68 L C 1.198 178.148 176.870 0.133 0.000 1.018 68 L CA -0.627 54.291 54.840 0.130 0.000 0.811 68 L CB 1.674 43.793 42.059 0.099 0.000 1.271 68 L HN 0.942 nan 8.230 nan 0.000 0.443 69 G N 0.329 109.195 108.800 0.111 0.000 2.153 69 G HA2 -0.201 3.818 3.960 0.099 0.000 0.252 69 G HA3 -0.201 3.818 3.960 0.099 0.000 0.252 69 G C 0.149 175.118 174.900 0.116 0.000 0.994 69 G CA -0.186 44.966 45.100 0.088 0.000 0.698 69 G HN 0.595 nan 8.290 nan 0.000 0.521 70 E N -0.240 120.066 120.200 0.177 0.000 2.313 70 E HA 0.373 4.782 4.350 0.099 0.000 0.276 70 E C 0.764 177.548 176.600 0.306 0.000 1.031 70 E CA 0.023 56.544 56.400 0.202 0.000 0.857 70 E CB 1.625 31.382 29.700 0.095 0.000 1.040 70 E HN 0.338 nan 8.360 nan 0.000 0.408 71 D N 1.177 121.719 120.400 0.237 0.000 3.206 71 D HA -0.068 4.632 4.640 0.099 0.000 0.267 71 D C 0.023 176.523 176.300 0.333 0.000 1.506 71 D CA -0.018 54.148 54.000 0.277 0.000 1.173 71 D CB 0.273 41.155 40.800 0.138 0.000 1.141 71 D HN 0.228 nan 8.370 nan 0.000 0.350 72 N N 1.128 119.929 118.700 0.170 0.000 2.405 72 N HA 0.057 4.856 4.740 0.099 0.000 0.260 72 N C 1.207 176.714 175.510 -0.006 0.000 1.152 72 N CA -0.026 53.092 53.050 0.114 0.000 0.948 72 N CB 0.564 39.093 38.487 0.071 0.000 1.111 72 N HN 0.405 nan 8.380 nan 0.000 0.485 73 I N 0.765 121.230 120.570 -0.176 0.000 3.001 73 I HA -0.010 4.219 4.170 0.099 0.000 0.268 73 I C 0.640 176.641 176.117 -0.193 0.000 1.267 73 I CA 0.856 61.921 61.300 -0.392 0.000 1.472 73 I CB -0.175 37.293 38.000 -0.886 0.000 1.089 73 I HN 0.319 nan 8.210 nan 0.000 0.468 74 N N 0.089 118.733 118.700 -0.094 0.000 2.280 74 N HA 0.230 5.030 4.740 0.099 0.000 0.192 74 N C -0.676 174.833 175.510 -0.002 0.000 1.109 74 N CA -0.063 52.963 53.050 -0.041 0.000 0.855 74 N CB 1.086 39.560 38.487 -0.021 0.000 0.974 74 N HN 0.107 nan 8.380 nan 0.000 0.482 75 V N 1.282 121.203 119.914 0.011 0.000 2.577 75 V HA 0.257 4.436 4.120 0.099 0.000 0.303 75 V C -0.211 175.908 176.094 0.041 0.000 1.042 75 V CA -0.934 61.382 62.300 0.027 0.000 0.872 75 V CB 2.183 34.020 31.823 0.024 0.000 0.998 75 V HN -0.262 nan 8.190 nan 0.000 0.423 76 V N 4.541 124.480 119.914 0.041 0.000 2.415 76 V HA 0.162 4.342 4.120 0.099 0.000 0.267 76 V C 1.030 177.122 176.094 -0.004 0.000 1.042 76 V CA 0.377 62.688 62.300 0.018 0.000 1.000 76 V CB 0.563 32.377 31.823 -0.014 0.000 1.015 76 V HN 1.022 nan 8.190 nan 0.000 0.478 77 E N 3.411 123.609 120.200 -0.003 0.000 2.460 77 E HA 0.282 4.692 4.350 0.099 0.000 0.200 77 E C 1.602 178.192 176.600 -0.016 0.000 1.011 77 E CA 0.628 57.028 56.400 -0.000 0.000 0.912 77 E CB 0.818 30.529 29.700 0.019 0.000 0.953 77 E HN 1.014 nan 8.360 nan 0.000 0.494 78 G N 1.356 110.132 108.800 -0.039 0.000 2.255 78 G HA2 -0.173 3.846 3.960 0.099 0.000 0.196 78 G HA3 -0.173 3.846 3.960 0.099 0.000 0.196 78 G C 0.694 175.561 174.900 -0.055 0.000 0.998 78 G CA -0.177 44.892 45.100 -0.051 0.000 0.656 78 G HN 0.106 nan 8.290 nan 0.000 0.490 79 N N 0.945 119.621 118.700 -0.039 0.000 2.205 79 N HA 0.204 5.004 4.740 0.099 0.000 0.201 79 N C 0.178 175.668 175.510 -0.034 0.000 1.128 79 N CA 0.268 53.302 53.050 -0.028 0.000 0.867 79 N CB 0.660 39.147 38.487 -0.001 0.000 0.996 79 N HN 0.554 nan 8.380 nan 0.000 0.503 80 E N 0.942 121.095 120.200 -0.078 0.000 2.373 80 E HA 0.204 4.614 4.350 0.099 0.000 0.263 80 E C -0.155 176.354 176.600 -0.151 0.000 1.073 80 E CA 0.238 56.585 56.400 -0.088 0.000 0.894 80 E CB 0.873 30.468 29.700 -0.175 0.000 1.008 80 E HN 0.048 nan 8.360 nan 0.000 0.420 81 Q N 1.454 121.236 119.800 -0.030 0.000 2.292 81 Q HA 0.380 4.780 4.340 0.099 0.000 0.270 81 Q C -1.270 174.859 176.000 0.215 0.000 1.024 81 Q CA -0.636 55.160 55.803 -0.012 0.000 0.768 81 Q CB 1.279 30.030 28.738 0.022 0.000 1.250 81 Q HN 0.354 nan 8.270 nan 0.000 0.447 82 F N 3.390 123.320 119.950 -0.033 0.000 2.388 82 F HA 0.547 5.118 4.527 0.073 0.000 0.358 82 F C -0.011 175.765 175.800 -0.041 0.000 1.122 82 F CA -1.283 56.692 58.000 -0.042 0.000 1.056 82 F CB 0.683 39.655 39.000 -0.046 0.000 1.155 82 F HN 0.339 nan 8.300 nan 0.000 0.461 83 I N 2.154 122.803 120.570 0.132 0.000 2.478 83 I HA 0.244 4.473 4.170 0.099 0.000 0.287 83 I C -0.085 176.032 176.117 -0.001 0.000 1.042 83 I CA -0.559 60.768 61.300 0.045 0.000 1.067 83 I CB 2.034 40.043 38.000 0.016 0.000 1.233 83 I HN 0.328 nan 8.210 nan 0.000 0.431 84 S N 3.828 119.520 115.700 -0.014 0.000 2.572 84 S HA 0.414 4.943 4.470 0.099 0.000 0.279 84 S C 0.392 174.958 174.600 -0.055 0.000 1.341 84 S CA -0.634 57.543 58.200 -0.037 0.000 1.043 84 S CB 1.089 64.269 63.200 -0.033 0.000 0.887 84 S HN 0.692 nan 8.310 nan 0.000 0.516 85 A N 1.962 124.747 122.820 -0.059 0.000 2.401 85 A HA 0.420 4.799 4.320 0.099 0.000 0.259 85 A C 1.242 178.784 177.584 -0.070 0.000 1.103 85 A CA -0.257 51.737 52.037 -0.072 0.000 0.789 85 A CB 0.168 19.140 19.000 -0.046 0.000 1.035 85 A HN 0.906 nan 8.150 nan 0.000 0.491 86 S N 1.326 116.964 115.700 -0.103 0.000 2.470 86 S HA 0.155 4.684 4.470 0.099 0.000 0.222 86 S C 0.561 175.129 174.600 -0.053 0.000 1.024 86 S CA 0.607 58.758 58.200 -0.082 0.000 0.931 86 S CB -0.158 62.977 63.200 -0.107 0.000 0.791 86 S HN 0.878 nan 8.310 nan 0.000 0.513 87 K N -0.178 120.185 120.400 -0.062 0.000 2.575 87 K HA 0.620 5.000 4.320 0.099 0.000 0.279 87 K C -1.753 174.881 176.600 0.057 0.000 0.969 87 K CA -0.611 55.683 56.287 0.012 0.000 0.868 87 K CB 1.464 33.980 32.500 0.026 0.000 1.457 87 K HN -0.033 nan 8.250 nan 0.000 0.426 88 S N 0.988 116.774 115.700 0.142 0.000 2.538 88 S HA 0.602 5.132 4.470 0.099 0.000 0.288 88 S C -0.758 173.966 174.600 0.206 0.000 1.108 88 S CA -0.790 57.537 58.200 0.211 0.000 0.971 88 S CB 0.790 64.182 63.200 0.319 0.000 1.041 88 S HN 0.492 nan 8.310 nan 0.000 0.483 89 I N 2.779 123.493 120.570 0.241 0.000 2.448 89 I HA 0.325 4.555 4.170 0.099 0.000 0.281 89 I C -0.629 175.656 176.117 0.280 0.000 1.027 89 I CA -0.723 60.718 61.300 0.236 0.000 1.111 89 I CB 1.623 39.777 38.000 0.257 0.000 1.236 89 I HN 0.257 nan 8.210 nan 0.000 0.452 90 V N 5.217 125.220 119.914 0.149 0.000 2.649 90 V HA 0.093 4.272 4.120 0.099 0.000 0.292 90 V C 0.688 176.845 176.094 0.104 0.000 1.055 90 V CA -0.398 61.950 62.300 0.080 0.000 1.023 90 V CB 0.971 32.760 31.823 -0.056 0.000 0.992 90 V HN 0.604 nan 8.190 nan 0.000 0.480 91 H N 7.959 126.941 119.070 -0.146 0.000 3.064 91 H HA 0.021 4.635 4.556 0.098 0.000 0.329 91 H C -1.446 173.767 175.328 -0.191 0.000 1.020 91 H CA -0.989 54.770 56.048 -0.482 0.000 1.402 91 H CB 1.573 30.903 29.762 -0.719 0.000 1.379 91 H HN 0.413 nan 8.280 nan 0.000 0.594 92 P HA -0.080 nan 4.420 nan 0.000 0.221 92 P C 0.568 177.882 177.300 0.023 0.000 1.145 92 P CA 0.856 63.864 63.100 -0.152 0.000 0.795 92 P CB 0.451 32.033 31.700 -0.197 0.000 0.775 93 S N -1.975 113.869 115.700 0.239 0.000 2.593 93 S HA 0.090 4.619 4.470 0.099 0.000 0.236 93 S C 0.205 174.900 174.600 0.158 0.000 0.991 93 S CA -0.603 57.712 58.200 0.192 0.000 0.963 93 S CB -0.745 62.565 63.200 0.184 0.000 0.865 93 S HN 0.095 nan 8.310 nan 0.000 0.488 94 Y N 4.175 124.512 120.300 0.061 0.000 2.721 94 Y HA 0.171 4.784 4.550 0.105 0.000 0.329 94 Y C 0.119 176.007 175.900 -0.021 0.000 1.211 94 Y CA -0.361 57.730 58.100 -0.015 0.000 1.512 94 Y CB 0.113 38.566 38.460 -0.011 0.000 1.249 94 Y HN 0.080 nan 8.280 nan 0.000 0.549 95 N N 3.796 122.140 118.700 -0.593 0.000 2.479 95 N HA 0.079 4.879 4.740 0.099 0.000 0.261 95 N C 0.185 175.153 175.510 -0.905 0.000 0.979 95 N CA 0.239 52.925 53.050 -0.607 0.000 0.930 95 N CB 1.350 39.663 38.487 -0.291 0.000 1.172 95 N HN 0.744 nan 8.380 nan 0.000 0.499 96 S N 2.696 117.844 115.700 -0.921 0.000 2.515 96 S HA -0.033 4.497 4.470 0.099 0.000 0.231 96 S C 1.085 175.498 174.600 -0.312 0.000 0.987 96 S CA 0.564 58.397 58.200 -0.611 0.000 0.936 96 S CB -0.205 62.840 63.200 -0.258 0.000 0.766 96 S HN 0.650 nan 8.310 nan 0.000 0.528 97 N N 1.522 120.044 118.700 -0.297 0.000 2.173 97 N HA -0.043 4.757 4.740 0.099 0.000 0.184 97 N C 1.766 177.104 175.510 -0.286 0.000 1.025 97 N CA 1.558 54.467 53.050 -0.235 0.000 0.852 97 N CB -0.207 38.169 38.487 -0.184 0.000 0.998 97 N HN 0.690 nan 8.380 nan 0.000 0.427 98 T N -1.380 112.997 114.554 -0.296 0.000 3.044 98 T HA 0.250 4.660 4.350 0.099 0.000 0.250 98 T C 0.949 175.419 174.700 -0.384 0.000 1.081 98 T CA -0.133 61.774 62.100 -0.321 0.000 1.040 98 T CB -0.049 68.693 68.868 -0.210 0.000 0.962 98 T HN 0.167 nan 8.240 nan 0.000 0.506 99 L N -0.042 120.994 121.223 -0.313 0.000 4.429 99 L HA -0.182 4.218 4.340 0.099 0.000 0.422 99 L C 0.189 177.067 176.870 0.013 0.000 1.149 99 L CA 0.153 54.915 54.840 -0.130 0.000 0.972 99 L CB -2.384 39.527 42.059 -0.248 0.000 2.059 99 L HN 0.380 nan 8.230 nan 0.000 0.870 100 N N 2.248 120.917 118.700 -0.052 0.000 2.458 100 N HA 0.058 4.857 4.740 0.099 0.000 0.258 100 N C 0.757 176.310 175.510 0.071 0.000 1.219 100 N CA 0.810 53.873 53.050 0.021 0.000 0.902 100 N CB 0.236 38.711 38.487 -0.020 0.000 1.076 100 N HN 0.257 nan 8.380 nan 0.000 0.455 101 N N 0.923 119.666 118.700 0.073 0.000 2.758 101 N HA -0.225 4.575 4.740 0.099 0.000 0.248 101 N C -1.239 174.240 175.510 -0.051 0.000 1.076 101 N CA 0.429 53.425 53.050 -0.089 0.000 0.696 101 N CB -1.154 37.183 38.487 -0.250 0.000 0.979 101 N HN 0.646 nan 8.380 nan 0.000 0.550 102 D N 1.336 121.762 120.400 0.043 0.000 2.545 102 D HA 0.392 5.092 4.640 0.099 0.000 0.227 102 D C 0.076 176.273 176.300 -0.170 0.000 1.150 102 D CA 0.166 54.185 54.000 0.032 0.000 1.046 102 D CB -0.251 40.683 40.800 0.223 0.000 1.098 102 D HN 0.510 nan 8.370 nan 0.000 0.502 103 I N 1.946 122.338 120.570 -0.298 0.000 2.752 103 I HA 0.424 4.654 4.170 0.099 0.000 0.295 103 I C -1.812 174.250 176.117 -0.091 0.000 1.219 103 I CA -0.893 60.270 61.300 -0.228 0.000 1.030 103 I CB 1.805 39.550 38.000 -0.424 0.000 1.259 103 I HN 0.151 nan 8.210 nan 0.000 0.423 104 M N 7.447 127.092 119.600 0.076 0.000 2.470 104 M HA 0.534 5.074 4.480 0.099 0.000 0.285 104 M C -2.316 174.147 176.300 0.271 0.000 1.213 104 M CA -0.618 54.805 55.300 0.205 0.000 0.901 104 M CB 2.329 34.986 32.600 0.095 0.000 1.718 104 M HN 0.540 nan 8.290 nan 0.000 0.469 105 L N 4.499 125.921 121.223 0.331 0.000 2.317 105 L HA 0.647 5.046 4.340 0.099 0.000 0.281 105 L C -1.087 175.999 176.870 0.359 0.000 1.024 105 L CA -0.644 54.384 54.840 0.313 0.000 0.810 105 L CB 2.048 44.214 42.059 0.177 0.000 1.240 105 L HN 0.661 nan 8.230 nan 0.000 0.427 106 I N 3.160 123.928 120.570 0.330 0.000 2.418 106 I HA 0.341 4.570 4.170 0.099 0.000 0.287 106 I C -0.369 175.718 176.117 -0.050 0.000 1.008 106 I CA -0.606 60.783 61.300 0.149 0.000 1.104 106 I CB 1.960 40.011 38.000 0.086 0.000 1.264 106 I HN 0.490 nan 8.210 nan 0.000 0.438 107 K N 6.944 127.118 120.400 -0.376 0.000 2.183 107 K HA 0.573 4.953 4.320 0.099 0.000 0.274 107 K C -0.911 175.409 176.600 -0.467 0.000 1.009 107 K CA -0.603 55.136 56.287 -0.913 0.000 0.888 107 K CB 1.127 32.860 32.500 -1.278 0.000 1.078 107 K HN 0.554 nan 8.250 nan 0.000 0.459 108 L N 4.808 125.777 121.223 -0.423 0.000 2.371 108 L HA 0.163 4.562 4.340 0.099 0.000 0.272 108 L C 1.463 178.209 176.870 -0.206 0.000 1.124 108 L CA -0.222 54.480 54.840 -0.230 0.000 0.816 108 L CB 0.882 42.846 42.059 -0.159 0.000 1.129 108 L HN 0.716 nan 8.230 nan 0.000 0.448 109 K N 0.899 121.221 120.400 -0.131 0.000 2.147 109 K HA -0.081 4.299 4.320 0.099 0.000 0.205 109 K C 0.507 177.056 176.600 -0.084 0.000 1.049 109 K CA 1.085 57.313 56.287 -0.099 0.000 0.936 109 K CB 0.090 32.551 32.500 -0.064 0.000 0.722 109 K HN 0.779 nan 8.250 nan 0.000 0.446 110 S N -1.019 114.636 115.700 -0.075 0.000 2.569 110 S HA 0.624 5.153 4.470 0.099 0.000 0.280 110 S C -0.746 173.820 174.600 -0.056 0.000 1.111 110 S CA -1.182 56.984 58.200 -0.056 0.000 0.887 110 S CB 2.086 65.266 63.200 -0.034 0.000 1.095 110 S HN 0.131 nan 8.310 nan 0.000 0.476 111 A N 1.452 124.247 122.820 -0.042 0.000 2.477 111 A HA 0.645 5.025 4.320 0.099 0.000 0.246 111 A C 0.836 178.414 177.584 -0.012 0.000 1.078 111 A CA -0.007 52.014 52.037 -0.027 0.000 0.770 111 A CB -0.668 18.326 19.000 -0.009 0.000 1.011 111 A HN 1.706 nan 8.150 nan 0.000 0.494 112 A N 2.320 125.139 122.820 -0.001 0.000 2.445 112 A HA 0.466 4.846 4.320 0.099 0.000 0.242 112 A C 0.862 178.456 177.584 0.016 0.000 1.075 112 A CA 0.499 52.544 52.037 0.013 0.000 0.777 112 A CB 0.033 19.050 19.000 0.029 0.000 1.013 112 A HN 1.515 nan 8.150 nan 0.000 0.493 113 S N 2.066 117.774 115.700 0.013 0.000 2.416 113 S HA 0.438 4.968 4.470 0.099 0.000 0.287 113 S C -0.231 174.382 174.600 0.021 0.000 1.139 113 S CA -0.568 57.640 58.200 0.013 0.000 1.058 113 S CB -0.794 62.408 63.200 0.004 0.000 0.967 113 S HN 0.479 nan 8.310 nan 0.000 0.495 114 L N 5.903 127.142 121.223 0.027 0.000 2.331 114 L HA 0.452 4.852 4.340 0.099 0.000 0.278 114 L C 0.362 177.250 176.870 0.029 0.000 1.106 114 L CA -0.531 54.330 54.840 0.035 0.000 0.824 114 L CB 0.365 42.449 42.059 0.041 0.000 1.142 114 L HN 0.829 nan 8.230 nan 0.000 0.443 115 N N -0.568 118.151 118.700 0.031 0.000 3.522 115 N HA 0.188 4.987 4.740 0.099 0.000 0.328 115 N C 0.408 175.936 175.510 0.030 0.000 1.623 115 N CA -0.221 52.844 53.050 0.026 0.000 0.812 115 N CB 0.309 38.806 38.487 0.017 0.000 2.008 115 N HN 0.284 nan 8.380 nan 0.000 0.601 116 S N -0.868 114.846 115.700 0.025 0.000 2.423 116 S HA -0.022 4.508 4.470 0.099 0.000 0.231 116 S C 1.343 175.959 174.600 0.027 0.000 1.014 116 S CA 0.670 58.886 58.200 0.026 0.000 0.965 116 S CB -0.376 62.836 63.200 0.020 0.000 0.785 116 S HN 0.529 nan 8.310 nan 0.000 0.495 117 R N -0.034 120.480 120.500 0.024 0.000 2.265 117 R HA 0.363 4.763 4.340 0.099 0.000 0.194 117 R C -0.660 175.658 176.300 0.029 0.000 0.931 117 R CA 0.191 56.304 56.100 0.022 0.000 1.032 117 R CB 0.641 30.952 30.300 0.019 0.000 0.980 117 R HN 0.253 nan 8.270 nan 0.000 0.497 118 V N 1.014 120.951 119.914 0.038 0.000 2.447 118 V HA 0.672 4.852 4.120 0.099 0.000 0.292 118 V C -0.851 175.282 176.094 0.065 0.000 1.021 118 V CA -0.774 61.557 62.300 0.052 0.000 0.850 118 V CB 1.444 33.296 31.823 0.048 0.000 1.005 118 V HN 0.185 nan 8.190 nan 0.000 0.426 119 A N 3.472 126.348 122.820 0.092 0.000 2.572 119 A HA 0.905 5.285 4.320 0.099 0.000 0.295 119 A C -0.180 177.499 177.584 0.158 0.000 1.072 119 A CA -0.384 51.720 52.037 0.111 0.000 0.691 119 A CB 2.014 21.081 19.000 0.111 0.000 1.291 119 A HN 0.970 nan 8.150 nan 0.000 0.404 120 S N 0.365 116.141 115.700 0.126 0.000 2.617 120 S HA 0.675 5.205 4.470 0.099 0.000 0.269 120 S C -0.181 174.474 174.600 0.092 0.000 1.292 120 S CA -0.321 57.952 58.200 0.122 0.000 1.010 120 S CB 1.012 64.263 63.200 0.085 0.000 0.944 120 S HN 1.328 nan 8.310 nan 0.000 0.536 121 I N 1.295 121.878 120.570 0.021 0.000 2.441 121 I HA 0.435 4.665 4.170 0.099 0.000 0.295 121 I C -0.075 175.986 176.117 -0.093 0.000 0.994 121 I CA -0.134 61.075 61.300 -0.152 0.000 1.144 121 I CB 1.827 39.497 38.000 -0.550 0.000 1.314 121 I HN 0.779 nan 8.210 nan 0.000 0.445 122 S N 6.767 122.414 115.700 -0.088 0.000 2.562 122 S HA 0.365 4.895 4.470 0.099 0.000 0.281 122 S C -0.025 174.546 174.600 -0.049 0.000 1.333 122 S CA -0.441 57.729 58.200 -0.051 0.000 1.052 122 S CB 0.200 63.376 63.200 -0.041 0.000 0.884 122 S HN 0.475 nan 8.310 nan 0.000 0.506 123 L N 4.543 125.753 121.223 -0.023 0.000 2.436 123 L HA 0.332 4.732 4.340 0.099 0.000 0.265 123 L C -1.763 175.103 176.870 -0.007 0.000 1.168 123 L CA -1.843 52.994 54.840 -0.005 0.000 0.815 123 L CB 0.193 42.256 42.059 0.007 0.000 1.109 123 L HN 0.402 nan 8.230 nan 0.000 0.462 124 P HA 0.111 nan 4.420 nan 0.000 0.277 124 P C 0.073 177.372 177.300 -0.002 0.000 1.240 124 P CA -0.389 62.707 63.100 -0.006 0.000 0.798 124 P CB 1.054 32.752 31.700 -0.003 0.000 0.979 125 T N -2.657 111.891 114.554 -0.010 0.000 3.015 125 T HA 0.137 4.547 4.350 0.099 0.000 0.250 125 T C 0.827 175.520 174.700 -0.012 0.000 1.057 125 T CA 0.294 62.389 62.100 -0.009 0.000 1.066 125 T CB -0.301 68.561 68.868 -0.011 0.000 0.959 125 T HN 0.587 nan 8.240 nan 0.000 0.488 126 S N -0.346 115.342 115.700 -0.019 0.000 2.627 126 S HA 0.629 5.158 4.470 0.099 0.000 0.283 126 S C -0.305 174.272 174.600 -0.037 0.000 1.127 126 S CA -0.983 57.202 58.200 -0.026 0.000 0.863 126 S CB 1.142 64.325 63.200 -0.029 0.000 1.121 126 S HN 0.375 nan 8.310 nan 0.000 0.479 127 c N 2.237 120.809 118.600 -0.046 0.000 2.657 127 c HA 0.748 5.378 4.570 0.099 0.000 0.404 127 c C 1.505 175.531 174.090 -0.107 0.000 1.291 127 c CA -0.069 56.217 56.329 -0.073 0.000 2.218 127 c CB -0.389 42.080 42.510 -0.069 0.000 2.687 127 c HN 1.062 nan 8.230 nan 0.000 0.634 128 A N 2.643 125.360 122.820 -0.171 0.000 2.313 128 A HA 0.535 4.915 4.320 0.099 0.000 0.261 128 A C 0.301 177.769 177.584 -0.193 0.000 1.090 128 A CA -0.007 51.914 52.037 -0.193 0.000 0.807 128 A CB 0.172 19.011 19.000 -0.269 0.000 1.055 128 A HN 0.867 nan 8.150 nan 0.000 0.492 129 S N -0.043 115.566 115.700 -0.153 0.000 2.565 129 S HA 0.580 5.109 4.470 0.099 0.000 0.290 129 S C 0.433 174.958 174.600 -0.124 0.000 1.150 129 S CA -0.057 58.072 58.200 -0.118 0.000 1.058 129 S CB 1.420 64.572 63.200 -0.079 0.000 1.032 129 S HN 1.260 nan 8.310 nan 0.000 0.510 130 A N 1.417 124.179 122.820 -0.096 0.000 2.565 130 A HA 0.475 4.855 4.320 0.099 0.000 0.237 130 A C 1.524 179.071 177.584 -0.061 0.000 1.053 130 A CA 0.554 52.547 52.037 -0.072 0.000 0.755 130 A CB -1.003 17.972 19.000 -0.042 0.000 0.980 130 A HN 1.786 nan 8.150 nan 0.000 0.506 131 G N 1.609 110.374 108.800 -0.058 0.000 2.268 131 G HA2 -0.220 3.799 3.960 0.099 0.000 0.240 131 G HA3 -0.220 3.799 3.960 0.099 0.000 0.240 131 G C 0.541 175.409 174.900 -0.053 0.000 1.010 131 G CA 0.452 45.523 45.100 -0.049 0.000 0.618 131 G HN 1.272 nan 8.290 nan 0.000 0.516 132 T N 1.727 116.240 114.554 -0.068 0.000 2.853 132 T HA 0.428 4.838 4.350 0.099 0.000 0.298 132 T C 0.350 175.015 174.700 -0.059 0.000 0.978 132 T CA 0.458 62.519 62.100 -0.064 0.000 1.152 132 T CB 1.445 70.262 68.868 -0.084 0.000 0.914 132 T HN 0.431 nan 8.240 nan 0.000 0.539 133 Q N 2.310 122.090 119.800 -0.034 0.000 2.293 133 Q HA 0.304 4.704 4.340 0.099 0.000 0.263 133 Q C -0.911 175.080 176.000 -0.014 0.000 1.002 133 Q CA -0.032 55.761 55.803 -0.016 0.000 0.910 133 Q CB 0.076 28.821 28.738 0.011 0.000 1.185 133 Q HN 0.773 nan 8.270 nan 0.000 0.401 134 c N 3.167 121.757 118.600 -0.017 0.000 2.562 134 c HA 0.651 5.280 4.570 0.099 0.000 0.332 134 c C -0.751 173.349 174.090 0.016 0.000 1.201 134 c CA -1.055 55.265 56.329 -0.015 0.000 1.803 134 c CB 0.923 43.406 42.510 -0.045 0.000 2.328 134 c HN 0.836 nan 8.230 nan 0.000 0.500 135 L N 2.685 123.926 121.223 0.030 0.000 2.265 135 L HA 0.672 5.071 4.340 0.099 0.000 0.289 135 L C -0.720 176.166 176.870 0.027 0.000 1.033 135 L CA 0.171 55.044 54.840 0.055 0.000 0.814 135 L CB 0.105 42.221 42.059 0.094 0.000 1.203 135 L HN 0.558 nan 8.230 nan 0.000 0.423 136 I N 4.395 124.965 120.570 -0.001 0.000 2.441 136 I HA 0.619 4.849 4.170 0.099 0.000 0.295 136 I C -0.291 175.793 176.117 -0.054 0.000 0.994 136 I CA -0.371 60.917 61.300 -0.020 0.000 1.144 136 I CB 1.933 39.918 38.000 -0.026 0.000 1.314 136 I HN 0.733 nan 8.210 nan 0.000 0.445 137 S N 3.280 118.940 115.700 -0.066 0.000 2.564 137 S HA 1.002 5.532 4.470 0.099 0.000 0.274 137 S C -0.544 173.936 174.600 -0.200 0.000 1.124 137 S CA -0.732 57.356 58.200 -0.186 0.000 0.869 137 S CB 2.490 65.536 63.200 -0.257 0.000 1.105 137 S HN 1.123 nan 8.310 nan 0.000 0.472 138 G N -0.157 108.434 108.800 -0.350 0.000 2.322 138 G HA2 0.395 4.414 3.960 0.099 0.000 0.295 138 G HA3 0.395 4.414 3.960 0.099 0.000 0.295 138 G C -1.454 173.205 174.900 -0.403 0.000 1.369 138 G CA -0.798 44.110 45.100 -0.321 0.000 0.821 138 G HN 0.640 nan 8.290 nan 0.000 0.536 139 W N 1.264 122.530 121.300 -0.056 0.000 3.067 139 W HA 0.405 5.086 4.660 0.035 0.000 0.417 139 W C 1.017 177.566 176.519 0.051 0.000 1.029 139 W CA -0.115 57.160 57.345 -0.117 0.000 1.992 139 W CB 0.804 30.011 29.460 -0.421 0.000 1.122 139 W HN 0.790 nan 8.180 nan 0.000 0.681 140 G N 1.088 110.038 108.800 0.250 0.000 2.621 140 G HA2 -0.047 3.973 3.960 0.099 0.000 0.271 140 G HA3 -0.047 3.973 3.960 0.099 0.000 0.271 140 G C 0.051 174.908 174.900 -0.070 0.000 1.236 140 G CA -0.453 44.803 45.100 0.261 0.000 0.958 140 G HN -0.068 nan 8.290 nan 0.000 0.512 141 N N -0.679 117.794 118.700 -0.378 0.000 2.356 141 N HA -0.028 4.772 4.740 0.099 0.000 0.252 141 N C 1.497 176.840 175.510 -0.279 0.000 1.241 141 N CA 0.831 53.478 53.050 -0.671 0.000 0.861 141 N CB 0.934 39.137 38.487 -0.475 0.000 1.075 141 N HN 0.493 nan 8.380 nan 0.000 0.461 142 T N -0.862 113.545 114.554 -0.245 0.000 3.069 142 T HA 0.228 4.638 4.350 0.099 0.000 0.252 142 T C 0.122 174.772 174.700 -0.083 0.000 1.053 142 T CA -0.021 62.007 62.100 -0.119 0.000 0.964 142 T CB 0.204 69.022 68.868 -0.083 0.000 1.005 142 T HN 0.179 nan 8.240 nan 0.000 0.532 143 K N 2.128 122.469 120.400 -0.098 0.000 2.182 143 K HA 0.449 4.828 4.320 0.099 0.000 0.262 143 K C 1.099 177.678 176.600 -0.034 0.000 0.957 143 K CA -0.287 55.969 56.287 -0.053 0.000 0.842 143 K CB 1.807 34.280 32.500 -0.045 0.000 1.099 143 K HN 0.232 nan 8.250 nan 0.000 0.438 144 S N -0.027 115.665 115.700 -0.014 0.000 2.489 144 S HA -0.037 4.492 4.470 0.099 0.000 0.228 144 S C 1.349 175.953 174.600 0.007 0.000 0.995 144 S CA 0.858 59.059 58.200 0.002 0.000 0.934 144 S CB 0.168 63.373 63.200 0.008 0.000 0.771 144 S HN 0.437 nan 8.310 nan 0.000 0.522 145 S N 0.623 116.324 115.700 0.003 0.000 3.200 145 S HA 0.520 5.050 4.470 0.099 0.000 0.209 145 S C 1.431 176.038 174.600 0.011 0.000 0.869 145 S CA 0.090 58.296 58.200 0.010 0.000 0.820 145 S CB -0.706 62.500 63.200 0.009 0.000 0.834 145 S HN 0.652 nan 8.310 nan 0.000 0.622 146 G N 1.025 109.829 108.800 0.007 0.000 2.529 146 G HA2 0.403 4.423 3.960 0.099 0.000 0.234 146 G HA3 0.403 4.423 3.960 0.099 0.000 0.234 146 G C -0.842 174.063 174.900 0.008 0.000 1.527 146 G CA 0.243 45.351 45.100 0.013 0.000 1.062 146 G HN 0.427 nan 8.290 nan 0.000 0.558 147 T N -0.489 114.076 114.554 0.018 0.000 3.031 147 T HA 0.550 4.960 4.350 0.099 0.000 0.305 147 T C -0.954 173.759 174.700 0.021 0.000 0.985 147 T CA -0.258 61.855 62.100 0.022 0.000 1.008 147 T CB 1.446 70.389 68.868 0.124 0.000 1.005 147 T HN 0.575 nan 8.240 nan 0.000 0.444 148 S N 2.693 118.341 115.700 -0.087 0.000 2.668 148 S HA 0.604 5.134 4.470 0.099 0.000 0.277 148 S C -1.756 172.745 174.600 -0.166 0.000 1.170 148 S CA -0.599 57.583 58.200 -0.029 0.000 0.994 148 S CB 0.571 63.760 63.200 -0.018 0.000 1.051 148 S HN 0.561 nan 8.310 nan 0.000 0.484 149 Y N 4.692 125.023 120.300 0.051 0.000 2.330 149 Y HA 0.516 5.123 4.550 0.096 0.000 0.336 149 Y C -1.554 174.383 175.900 0.062 0.000 1.036 149 Y CA -1.425 56.714 58.100 0.065 0.000 1.125 149 Y CB 1.202 39.706 38.460 0.074 0.000 1.194 149 Y HN 0.525 nan 8.280 nan 0.000 0.469 150 P HA 0.146 nan 4.420 nan 0.000 0.278 150 P C -0.513 176.900 177.300 0.188 0.000 1.266 150 P CA -0.392 62.791 63.100 0.139 0.000 0.807 150 P CB 1.609 33.362 31.700 0.089 0.000 1.094 151 D N -0.404 120.085 120.400 0.148 0.000 2.197 151 D HA -0.040 4.660 4.640 0.099 0.000 0.212 151 D C 0.974 177.423 176.300 0.247 0.000 0.963 151 D CA 0.741 54.826 54.000 0.143 0.000 0.864 151 D CB -1.157 39.697 40.800 0.090 0.000 1.009 151 D HN 0.258 nan 8.370 nan 0.000 0.479 152 V N -1.383 118.660 119.914 0.216 0.000 2.966 152 V HA 0.461 4.641 4.120 0.099 0.000 0.317 152 V C 0.122 176.269 176.094 0.089 0.000 1.070 152 V CA -1.503 60.932 62.300 0.224 0.000 1.008 152 V CB 1.378 33.260 31.823 0.098 0.000 1.070 152 V HN 0.095 nan 8.190 nan 0.000 0.457 153 L N 2.993 124.163 121.223 -0.088 0.000 2.453 153 L HA 0.383 4.782 4.340 0.099 0.000 0.272 153 L C 0.193 176.791 176.870 -0.453 0.000 1.182 153 L CA 0.717 55.142 54.840 -0.693 0.000 0.858 153 L CB -0.124 41.504 42.059 -0.719 0.000 1.120 153 L HN 0.748 nan 8.230 nan 0.000 0.474 154 K N 3.987 124.087 120.400 -0.499 0.000 2.208 154 K HA 0.545 4.925 4.320 0.099 0.000 0.247 154 K C -1.088 175.243 176.600 -0.448 0.000 0.953 154 K CA -0.431 55.628 56.287 -0.380 0.000 0.837 154 K CB 1.719 34.070 32.500 -0.249 0.000 1.131 154 K HN 0.617 nan 8.250 nan 0.000 0.431 155 c N 1.514 119.756 118.600 -0.596 0.000 2.802 155 c HA 0.688 5.318 4.570 0.099 0.000 0.307 155 c C -1.087 172.693 174.090 -0.518 0.000 1.222 155 c CA -0.802 55.127 56.329 -0.667 0.000 1.580 155 c CB 1.480 43.333 42.510 -1.095 0.000 2.119 155 c HN 0.755 nan 8.230 nan 0.000 0.479 156 L N 2.522 123.646 121.223 -0.165 0.000 2.493 156 L HA 0.520 4.920 4.340 0.099 0.000 0.265 156 L C -0.995 175.978 176.870 0.172 0.000 0.954 156 L CA -0.177 54.715 54.840 0.087 0.000 0.844 156 L CB 1.244 43.352 42.059 0.081 0.000 1.302 156 L HN 0.607 nan 8.230 nan 0.000 0.405 157 K N 4.074 124.639 120.400 0.275 0.000 2.227 157 K HA 0.839 5.219 4.320 0.099 0.000 0.280 157 K C -0.924 175.818 176.600 0.237 0.000 1.041 157 K CA -0.366 56.045 56.287 0.207 0.000 0.905 157 K CB 1.529 34.140 32.500 0.186 0.000 1.068 157 K HN 0.722 nan 8.250 nan 0.000 0.470 158 A N 4.656 127.549 122.820 0.121 0.000 2.488 158 A HA 0.557 4.937 4.320 0.099 0.000 0.298 158 A C -2.777 174.742 177.584 -0.108 0.000 1.044 158 A CA -1.575 50.463 52.037 0.001 0.000 0.693 158 A CB 1.478 20.485 19.000 0.012 0.000 1.272 158 A HN 0.408 nan 8.150 nan 0.000 0.402 159 P HA 0.431 nan 4.420 nan 0.000 0.282 159 P C -0.459 176.776 177.300 -0.108 0.000 1.249 159 P CA -0.227 62.786 63.100 -0.146 0.000 0.806 159 P CB 0.802 32.406 31.700 -0.159 0.000 0.984 160 I N 2.519 123.050 120.570 -0.064 0.000 2.618 160 I HA 0.035 4.265 4.170 0.099 0.000 0.284 160 I C 0.967 177.077 176.117 -0.012 0.000 1.146 160 I CA -0.022 61.270 61.300 -0.013 0.000 1.425 160 I CB -0.060 37.863 38.000 -0.130 0.000 1.383 160 I HN 0.114 nan 8.210 nan 0.000 0.562 161 L N 5.507 126.758 121.223 0.046 0.000 2.421 161 L HA 0.294 4.693 4.340 0.099 0.000 0.263 161 L C 0.783 177.676 176.870 0.039 0.000 1.122 161 L CA -0.623 54.234 54.840 0.028 0.000 0.804 161 L CB 1.145 43.228 42.059 0.040 0.000 1.150 161 L HN 0.684 nan 8.230 nan 0.000 0.457 162 S N -0.749 114.965 115.700 0.022 0.000 2.573 162 S HA 0.001 4.530 4.470 0.099 0.000 0.277 162 S C 0.530 175.158 174.600 0.048 0.000 1.346 162 S CA -0.680 57.534 58.200 0.024 0.000 1.034 162 S CB 0.880 64.088 63.200 0.014 0.000 0.879 162 S HN 0.573 nan 8.310 nan 0.000 0.528 163 D N 1.637 122.067 120.400 0.049 0.000 2.178 163 D HA -0.106 4.594 4.640 0.099 0.000 0.201 163 D C 2.287 178.623 176.300 0.060 0.000 0.980 163 D CA 1.769 55.809 54.000 0.067 0.000 0.842 163 D CB -0.568 40.268 40.800 0.061 0.000 0.948 163 D HN 0.759 nan 8.370 nan 0.000 0.472 164 S N 0.588 116.314 115.700 0.042 0.000 2.368 164 S HA -0.164 4.366 4.470 0.099 0.000 0.224 164 S C 2.151 176.772 174.600 0.036 0.000 1.029 164 S CA 1.623 59.845 58.200 0.037 0.000 0.988 164 S CB -0.483 62.732 63.200 0.025 0.000 0.838 164 S HN 0.270 nan 8.310 nan 0.000 0.462 165 S N 0.700 116.419 115.700 0.032 0.000 2.383 165 S HA -0.131 4.398 4.470 0.099 0.000 0.227 165 S C 2.139 176.763 174.600 0.039 0.000 1.026 165 S CA 0.846 59.061 58.200 0.025 0.000 0.981 165 S CB -1.393 61.818 63.200 0.018 0.000 0.818 165 S HN 0.696 nan 8.310 nan 0.000 0.472 166 c N 2.183 120.825 118.600 0.069 0.000 2.453 166 c HA 0.075 4.705 4.570 0.099 0.000 0.277 166 c C 2.706 176.883 174.090 0.145 0.000 1.262 166 c CA 1.190 57.587 56.329 0.114 0.000 1.718 166 c CB -1.203 41.380 42.510 0.122 0.000 2.031 166 c HN 0.675 nan 8.230 nan 0.000 0.480 167 K N 0.621 121.089 120.400 0.113 0.000 2.097 167 K HA -0.090 4.289 4.320 0.099 0.000 0.206 167 K C 2.223 178.876 176.600 0.088 0.000 1.049 167 K CA 1.766 58.123 56.287 0.117 0.000 0.933 167 K CB -0.234 32.319 32.500 0.089 0.000 0.717 167 K HN 0.430 nan 8.250 nan 0.000 0.442 168 S N 0.934 116.663 115.700 0.048 0.000 2.382 168 S HA -0.137 4.393 4.470 0.099 0.000 0.228 168 S C 2.131 176.711 174.600 -0.032 0.000 1.027 168 S CA 1.214 59.421 58.200 0.012 0.000 0.991 168 S CB -0.203 62.998 63.200 0.001 0.000 0.823 168 S HN 0.445 nan 8.310 nan 0.000 0.469 169 A N -0.018 122.758 122.820 -0.073 0.000 1.930 169 A HA 0.020 4.399 4.320 0.099 0.000 0.217 169 A C 0.447 177.763 177.584 -0.446 0.000 1.175 169 A CA 1.034 52.897 52.037 -0.290 0.000 0.627 169 A CB -0.298 18.480 19.000 -0.370 0.000 0.815 169 A HN 0.542 nan 8.150 nan 0.000 0.443 170 Y N -0.591 119.741 120.300 0.054 0.000 2.511 170 Y HA 0.335 4.946 4.550 0.100 0.000 0.356 170 Y C -2.760 173.205 175.900 0.109 0.000 1.002 170 Y CA -3.231 54.937 58.100 0.114 0.000 1.127 170 Y CB 0.413 38.984 38.460 0.185 0.000 1.137 170 Y HN 0.100 nan 8.280 nan 0.000 0.652 171 P HA 0.128 nan 4.420 nan 0.000 0.264 171 P C 1.022 178.396 177.300 0.122 0.000 1.193 171 P CA 1.216 64.386 63.100 0.117 0.000 0.763 171 P CB 0.888 32.627 31.700 0.066 0.000 0.810 172 G N 2.783 111.644 108.800 0.102 0.000 2.162 172 G HA2 -0.312 3.708 3.960 0.099 0.000 0.260 172 G HA3 -0.312 3.708 3.960 0.099 0.000 0.260 172 G C 0.644 175.592 174.900 0.080 0.000 0.976 172 G CA 0.287 45.432 45.100 0.075 0.000 0.655 172 G HN 0.587 nan 8.290 nan 0.000 0.533 173 Q N -1.101 118.785 119.800 0.143 0.000 2.211 173 Q HA 0.344 4.743 4.340 0.099 0.000 0.242 173 Q C 0.567 176.698 176.000 0.218 0.000 0.825 173 Q CA -0.204 55.685 55.803 0.144 0.000 0.951 173 Q CB 1.099 29.971 28.738 0.224 0.000 1.130 173 Q HN 0.484 nan 8.270 nan 0.000 0.496 174 I N 2.734 123.436 120.570 0.220 0.000 2.304 174 I HA 0.157 4.387 4.170 0.099 0.000 0.291 174 I C 0.804 177.004 176.117 0.138 0.000 1.018 174 I CA 0.101 61.525 61.300 0.206 0.000 1.260 174 I CB 0.684 38.790 38.000 0.178 0.000 1.390 174 I HN 0.065 nan 8.210 nan 0.000 0.475 175 T N 1.489 116.122 114.554 0.132 0.000 2.897 175 T HA 0.239 4.649 4.350 0.099 0.000 0.278 175 T C 1.254 176.011 174.700 0.095 0.000 0.981 175 T CA -0.232 61.923 62.100 0.092 0.000 0.973 175 T CB 1.256 70.169 68.868 0.075 0.000 1.092 175 T HN 0.577 nan 8.240 nan 0.000 0.543 176 S N 0.292 116.033 115.700 0.069 0.000 2.537 176 S HA -0.074 4.456 4.470 0.099 0.000 0.240 176 S C 1.005 175.653 174.600 0.079 0.000 0.981 176 S CA 0.261 58.498 58.200 0.063 0.000 0.948 176 S CB -0.671 62.547 63.200 0.029 0.000 0.759 176 S HN 0.714 nan 8.310 nan 0.000 0.531 177 N N 0.935 119.696 118.700 0.101 0.000 2.276 177 N HA 0.363 5.162 4.740 0.099 0.000 0.212 177 N C -0.425 175.215 175.510 0.217 0.000 1.127 177 N CA 0.263 53.407 53.050 0.157 0.000 0.834 177 N CB 0.222 38.819 38.487 0.184 0.000 1.014 177 N HN 0.538 nan 8.380 nan 0.000 0.491 178 M N 0.261 119.976 119.600 0.191 0.000 2.550 178 M HA 0.464 5.004 4.480 0.099 0.000 0.292 178 M C -1.269 175.160 176.300 0.214 0.000 1.221 178 M CA -1.025 54.362 55.300 0.145 0.000 0.873 178 M CB 2.589 35.258 32.600 0.116 0.000 1.727 178 M HN -0.045 nan 8.290 nan 0.000 0.459 179 F N -0.930 119.066 119.950 0.077 0.000 2.626 179 F HA 0.851 5.435 4.527 0.095 0.000 0.311 179 F C -1.448 174.397 175.800 0.076 0.000 1.088 179 F CA -1.207 56.832 58.000 0.066 0.000 0.949 179 F CB 0.861 39.900 39.000 0.066 0.000 1.322 179 F HN 0.492 nan 8.300 nan 0.000 0.461 180 c N 2.290 121.039 118.600 0.248 0.000 2.366 180 c HA 0.959 5.589 4.570 0.099 0.000 0.345 180 c C 0.203 174.489 174.090 0.326 0.000 1.209 180 c CA 0.027 56.453 56.329 0.162 0.000 2.050 180 c CB 0.388 42.964 42.510 0.110 0.000 2.359 180 c HN 1.076 nan 8.230 nan 0.000 0.527 181 A N 2.054 125.059 122.820 0.309 0.000 2.515 181 A HA 0.982 5.362 4.320 0.099 0.000 0.298 181 A C -0.097 177.551 177.584 0.107 0.000 1.059 181 A CA 0.391 52.537 52.037 0.181 0.000 0.698 181 A CB 1.298 20.354 19.000 0.093 0.000 1.289 181 A HN 2.076 nan 8.150 nan 0.000 0.404 182 G N -0.337 108.392 108.800 -0.118 0.000 2.225 182 G HA2 0.339 4.359 3.960 0.099 0.000 0.203 182 G HA3 0.339 4.359 3.960 0.099 0.000 0.203 182 G C -1.716 172.854 174.900 -0.550 0.000 1.335 182 G CA -0.282 44.685 45.100 -0.221 0.000 1.183 182 G HN 1.304 nan 8.290 nan 0.000 0.488 183 Y N 0.469 120.804 120.300 0.058 0.000 2.331 183 Y HA 0.547 5.155 4.550 0.098 0.000 0.326 183 Y C 1.277 177.193 175.900 0.027 0.000 1.020 183 Y CA -0.772 57.351 58.100 0.038 0.000 1.136 183 Y CB 1.732 40.212 38.460 0.033 0.000 1.157 183 Y HN 0.425 nan 8.280 nan 0.000 0.444 184 L N 2.026 123.320 121.223 0.118 0.000 2.275 184 L HA -0.145 4.255 4.340 0.099 0.000 0.215 184 L C 2.246 179.157 176.870 0.068 0.000 1.119 184 L CA 1.131 56.009 54.840 0.064 0.000 0.790 184 L CB -0.047 42.030 42.059 0.029 0.000 0.919 184 L HN 0.711 nan 8.230 nan 0.000 0.443 185 E N 1.046 121.306 120.200 0.100 0.000 2.347 185 E HA 0.015 4.424 4.350 0.099 0.000 0.196 185 E C 1.061 177.695 176.600 0.057 0.000 1.008 185 E CA 0.842 57.282 56.400 0.067 0.000 0.852 185 E CB -0.145 29.592 29.700 0.062 0.000 0.783 185 E HN 0.350 nan 8.360 nan 0.000 0.505 186 G N -0.192 108.662 108.800 0.089 0.000 2.728 186 G HA2 -0.009 4.011 3.960 0.099 0.000 0.294 186 G HA3 -0.009 4.011 3.960 0.099 0.000 0.294 186 G C 0.737 175.665 174.900 0.046 0.000 1.342 186 G CA 0.621 45.764 45.100 0.071 0.000 0.866 186 G HN 1.017 nan 8.290 nan 0.000 0.534 187 G N -1.607 107.211 108.800 0.029 0.000 2.268 187 G HA2 -0.165 3.855 3.960 0.099 0.000 0.240 187 G HA3 -0.165 3.855 3.960 0.099 0.000 0.240 187 G C 0.285 175.178 174.900 -0.012 0.000 1.010 187 G CA 1.529 46.625 45.100 -0.006 0.000 0.618 187 G HN 1.366 nan 8.290 nan 0.000 0.516 188 K N 0.559 120.975 120.400 0.026 0.000 2.541 188 K HA 0.608 4.988 4.320 0.099 0.000 0.250 188 K C -1.671 175.044 176.600 0.192 0.000 0.950 188 K CA -0.720 55.605 56.287 0.064 0.000 0.805 188 K CB 2.261 34.712 32.500 -0.081 0.000 1.166 188 K HN 0.166 nan 8.250 nan 0.000 0.430 189 D N 0.370 120.857 120.400 0.144 0.000 2.755 189 D HA 0.105 4.805 4.640 0.099 0.000 0.277 189 D C -0.938 175.434 176.300 0.119 0.000 1.261 189 D CA -0.294 53.798 54.000 0.153 0.000 0.759 189 D CB 1.598 42.467 40.800 0.114 0.000 1.279 189 D HN 0.415 nan 8.370 nan 0.000 0.420 190 S N -0.277 115.511 115.700 0.147 0.000 2.655 190 S HA 0.743 5.273 4.470 0.099 0.000 0.265 190 S C 0.135 174.781 174.600 0.075 0.000 1.240 190 S CA -0.392 57.880 58.200 0.119 0.000 0.986 190 S CB 1.386 64.703 63.200 0.194 0.000 0.985 190 S HN 0.697 nan 8.310 nan 0.000 0.562 191 c N -0.332 118.313 118.600 0.076 0.000 3.314 191 c HA 0.521 5.150 4.570 0.099 0.000 0.344 191 c C -1.282 172.879 174.090 0.118 0.000 1.461 191 c CA -0.520 55.850 56.329 0.068 0.000 1.249 191 c CB 0.894 43.419 42.510 0.025 0.000 1.632 191 c HN 1.032 nan 8.230 nan 0.000 0.452 192 Q N 0.768 120.648 119.800 0.134 0.000 2.304 192 Q HA 0.388 4.788 4.340 0.099 0.000 0.315 192 Q C 1.095 177.283 176.000 0.312 0.000 1.075 192 Q CA 2.303 58.235 55.803 0.215 0.000 0.988 192 Q CB 0.052 28.926 28.738 0.226 0.000 1.146 192 Q HN 1.572 nan 8.270 nan 0.000 0.383 193 G N 2.453 111.462 108.800 0.348 0.000 2.241 193 G HA2 -0.267 3.752 3.960 0.099 0.000 0.244 193 G HA3 -0.267 3.752 3.960 0.099 0.000 0.244 193 G C 0.529 175.682 174.900 0.423 0.000 0.998 193 G CA 0.218 45.588 45.100 0.450 0.000 0.621 193 G HN 0.650 nan 8.290 nan 0.000 0.519 194 D N 1.085 121.658 120.400 0.287 0.000 2.348 194 D HA 0.189 4.889 4.640 0.099 0.000 0.211 194 D C 1.373 177.787 176.300 0.190 0.000 0.998 194 D CA 0.716 54.849 54.000 0.221 0.000 0.873 194 D CB 0.059 40.951 40.800 0.153 0.000 0.925 194 D HN 0.371 nan 8.370 nan 0.000 0.524 195 S N -0.397 115.422 115.700 0.198 0.000 2.573 195 S HA 0.244 4.774 4.470 0.099 0.000 0.297 195 S C 1.588 176.216 174.600 0.046 0.000 1.280 195 S CA 0.899 59.199 58.200 0.166 0.000 1.061 195 S CB 0.765 64.114 63.200 0.248 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.235 111.048 108.800 0.022 0.000 2.225 196 G HA2 -0.202 3.818 3.960 0.099 0.000 0.254 196 G HA3 -0.202 3.818 3.960 0.099 0.000 0.254 196 G C 0.447 175.384 174.900 0.062 0.000 0.988 196 G CA 0.042 45.138 45.100 -0.008 0.000 0.625 196 G HN 1.132 nan 8.290 nan 0.000 0.527 197 G N 0.719 109.580 108.800 0.102 0.000 2.616 197 G HA2 0.604 4.624 3.960 0.099 0.000 0.268 197 G HA3 0.604 4.624 3.960 0.099 0.000 0.268 197 G C -1.936 173.042 174.900 0.130 0.000 1.213 197 G CA -0.310 44.861 45.100 0.118 0.000 0.926 197 G HN 0.329 nan 8.290 nan 0.000 0.523 198 P HA 0.274 nan 4.420 nan 0.000 0.279 198 P C -0.734 176.621 177.300 0.091 0.000 1.239 198 P CA -0.297 62.892 63.100 0.148 0.000 0.789 198 P CB 1.685 33.558 31.700 0.289 0.000 0.933 199 V N 4.046 123.990 119.914 0.050 0.000 2.349 199 V HA 0.204 4.384 4.120 0.099 0.000 0.284 199 V C 0.252 176.352 176.094 0.011 0.000 1.014 199 V CA -0.660 61.627 62.300 -0.021 0.000 0.826 199 V CB 1.770 33.518 31.823 -0.125 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.431 200 V N 4.236 124.152 119.914 0.004 0.000 2.398 200 V HA 0.477 4.656 4.120 0.099 0.000 0.286 200 V C -0.207 175.871 176.094 -0.027 0.000 1.026 200 V CA -0.280 61.998 62.300 -0.037 0.000 0.868 200 V CB 1.671 33.452 31.823 -0.071 0.000 0.982 200 V HN 0.981 nan 8.190 nan 0.000 0.443 201 c N 2.759 121.331 118.600 -0.047 0.000 2.431 201 c HA 0.512 5.142 4.570 0.099 0.000 0.321 201 c C 0.846 174.906 174.090 -0.050 0.000 1.202 201 c CA -0.837 55.461 56.329 -0.051 0.000 1.398 201 c CB 0.620 43.078 42.510 -0.085 0.000 2.047 201 c HN 1.013 nan 8.230 nan 0.000 0.465 202 S N 1.369 117.048 115.700 -0.035 0.000 3.559 202 S HA -0.126 4.403 4.470 0.099 0.000 0.369 202 S C 1.222 175.802 174.600 -0.033 0.000 0.987 202 S CA 1.520 59.702 58.200 -0.030 0.000 1.187 202 S CB -1.497 61.681 63.200 -0.036 0.000 0.914 202 S HN 2.432 nan 8.310 nan 0.000 0.480 203 G N -0.492 108.287 108.800 -0.035 0.000 2.168 203 G HA2 -0.330 3.690 3.960 0.099 0.000 0.257 203 G HA3 -0.330 3.690 3.960 0.099 0.000 0.257 203 G C -0.156 174.693 174.900 -0.085 0.000 0.997 203 G CA 0.830 45.900 45.100 -0.050 0.000 0.708 203 G HN 0.576 nan 8.290 nan 0.000 0.520 204 K N -0.617 119.731 120.400 -0.086 0.000 2.318 204 K HA 0.571 4.951 4.320 0.099 0.000 0.249 204 K C -0.312 176.228 176.600 -0.099 0.000 0.942 204 K CA -1.425 54.809 56.287 -0.087 0.000 0.808 204 K CB 2.139 34.606 32.500 -0.055 0.000 1.189 204 K HN 0.203 nan 8.250 nan 0.000 0.428 205 L N 3.635 124.799 121.223 -0.099 0.000 2.515 205 L HA 0.028 4.428 4.340 0.099 0.000 0.281 205 L C 0.914 177.796 176.870 0.019 0.000 1.131 205 L CA 0.851 55.655 54.840 -0.060 0.000 0.905 205 L CB 0.106 42.135 42.059 -0.050 0.000 1.246 205 L HN 0.439 nan 8.230 nan 0.000 0.463 206 Q N 3.567 123.392 119.800 0.041 0.000 2.392 206 Q HA 0.380 4.780 4.340 0.099 0.000 0.219 206 Q C 0.574 176.752 176.000 0.297 0.000 0.895 206 Q CA 0.634 56.492 55.803 0.092 0.000 0.929 206 Q CB 1.137 29.855 28.738 -0.034 0.000 1.077 206 Q HN 0.764 nan 8.270 nan 0.000 0.532 207 G N 0.263 109.238 108.800 0.292 0.000 2.672 207 G HA2 0.677 4.697 3.960 0.099 0.000 0.292 207 G HA3 0.677 4.697 3.960 0.099 0.000 0.292 207 G C -1.329 173.677 174.900 0.176 0.000 1.375 207 G CA -0.559 44.737 45.100 0.327 0.000 0.890 207 G HN 0.010 nan 8.290 nan 0.000 0.476 208 I N 0.568 121.242 120.570 0.174 0.000 2.498 208 I HA 0.256 4.486 4.170 0.099 0.000 0.290 208 I C 0.035 176.302 176.117 0.251 0.000 1.032 208 I CA -1.084 60.316 61.300 0.166 0.000 1.073 208 I CB 2.441 40.502 38.000 0.101 0.000 1.251 208 I HN 0.154 nan 8.210 nan 0.000 0.426 209 V N 5.074 125.154 119.914 0.276 0.000 2.475 209 V HA -0.043 4.137 4.120 0.099 0.000 0.292 209 V C 0.824 176.998 176.094 0.134 0.000 1.003 209 V CA 0.797 63.247 62.300 0.249 0.000 1.120 209 V CB 0.523 32.483 31.823 0.229 0.000 0.937 209 V HN 0.979 nan 8.190 nan 0.000 0.476 210 S N 5.128 120.809 115.700 -0.032 0.000 3.142 210 S HA 0.366 4.895 4.470 0.099 0.000 0.223 210 S C 0.038 174.736 174.600 0.164 0.000 0.939 210 S CA 0.074 58.369 58.200 0.159 0.000 0.826 210 S CB 0.530 63.811 63.200 0.135 0.000 0.823 210 S HN 0.885 nan 8.310 nan 0.000 0.612 211 W N -0.099 121.029 121.300 -0.287 0.000 2.874 211 W HA 0.628 5.346 4.660 0.098 0.000 0.403 211 W C -0.547 175.775 176.519 -0.327 0.000 1.144 211 W CA -0.434 56.741 57.345 -0.283 0.000 1.175 211 W CB 0.327 29.618 29.460 -0.282 0.000 1.483 211 W HN 0.675 nan 8.180 nan 0.000 0.591 212 G N 0.070 108.881 108.800 0.017 0.000 2.340 212 G HA2 0.361 4.380 3.960 0.099 0.000 0.298 212 G HA3 0.361 4.380 3.960 0.099 0.000 0.298 212 G C -1.944 173.079 174.900 0.205 0.000 1.498 212 G CA -0.384 44.639 45.100 -0.127 0.000 0.847 212 G HN 0.767 nan 8.290 nan 0.000 0.594 213 S N 0.547 116.444 115.700 0.328 0.000 2.399 213 S HA 0.588 5.117 4.470 0.099 0.000 0.301 213 S C 1.257 175.952 174.600 0.158 0.000 1.093 213 S CA 1.508 59.875 58.200 0.278 0.000 1.077 213 S CB -0.357 63.039 63.200 0.327 0.000 0.980 213 S HN 2.589 nan 8.310 nan 0.000 0.494 214 G N 3.927 112.797 108.800 0.117 0.000 2.575 214 G HA2 -0.230 3.789 3.960 0.099 0.000 0.267 214 G HA3 -0.230 3.789 3.960 0.099 0.000 0.267 214 G C -0.308 174.635 174.900 0.071 0.000 1.264 214 G CA -0.068 45.080 45.100 0.081 0.000 0.935 214 G HN 1.277 nan 8.290 nan 0.000 0.568 215 c N -0.690 117.943 118.600 0.055 0.000 2.609 215 c HA 0.860 5.490 4.570 0.099 0.000 0.313 215 c C 1.155 175.273 174.090 0.047 0.000 1.175 215 c CA 0.738 57.096 56.329 0.048 0.000 1.434 215 c CB 0.583 43.115 42.510 0.036 0.000 2.005 215 c HN 2.723 nan 8.230 nan 0.000 0.471 216 A N 1.656 124.512 122.820 0.059 0.000 2.847 216 A HA -0.176 4.203 4.320 0.099 0.000 0.263 216 A C 0.260 177.873 177.584 0.049 0.000 1.391 216 A CA 0.999 53.073 52.037 0.061 0.000 0.866 216 A CB -1.593 17.433 19.000 0.044 0.000 1.057 216 A HN 0.859 nan 8.150 nan 0.000 0.673 217 Q N 0.095 119.924 119.800 0.048 0.000 2.299 217 Q HA 0.301 4.700 4.340 0.099 0.000 0.246 217 Q C 0.433 176.449 176.000 0.026 0.000 0.935 217 Q CA -0.208 55.615 55.803 0.034 0.000 0.887 217 Q CB 0.840 29.598 28.738 0.034 0.000 1.223 217 Q HN 0.605 nan 8.270 nan 0.000 0.439 218 K N 1.806 122.216 120.400 0.016 0.000 2.484 218 K HA -0.132 4.248 4.320 0.099 0.000 0.280 218 K C -0.251 176.338 176.600 -0.018 0.000 1.013 218 K CA 0.645 56.937 56.287 0.008 0.000 1.029 218 K CB 0.014 32.517 32.500 0.005 0.000 0.902 218 K HN 0.683 nan 8.250 nan 0.000 0.481 219 N N 1.680 120.365 118.700 -0.025 0.000 2.778 219 N HA -0.164 4.635 4.740 0.099 0.000 0.249 219 N C -1.198 174.214 175.510 -0.164 0.000 1.069 219 N CA 0.836 53.840 53.050 -0.076 0.000 0.831 219 N CB -0.276 38.163 38.487 -0.079 0.000 1.142 219 N HN 0.501 nan 8.380 nan 0.000 0.573 220 K N 0.105 120.442 120.400 -0.106 0.000 2.679 220 K HA 0.296 4.676 4.320 0.099 0.000 0.188 220 K C -2.521 174.113 176.600 0.056 0.000 1.055 220 K CA -1.261 54.951 56.287 -0.125 0.000 1.006 220 K CB 1.401 33.882 32.500 -0.032 0.000 1.317 220 K HN 0.146 nan 8.250 nan 0.000 0.584 221 P HA 0.080 nan 4.420 nan 0.000 0.274 221 P C 0.423 177.754 177.300 0.052 0.000 1.256 221 P CA -0.239 62.918 63.100 0.095 0.000 0.795 221 P CB 0.751 32.500 31.700 0.080 0.000 1.038 222 G N -0.389 108.403 108.800 -0.013 0.000 2.441 222 G HA2 0.382 4.401 3.960 0.099 0.000 0.243 222 G HA3 0.382 4.401 3.960 0.099 0.000 0.243 222 G C -0.497 174.003 174.900 -0.666 0.000 1.281 222 G CA -0.291 44.609 45.100 -0.333 0.000 0.854 222 G HN 0.326 nan 8.290 nan 0.000 0.560 223 V N 2.323 121.522 119.914 -1.191 0.000 2.459 223 V HA 0.491 4.671 4.120 0.099 0.000 0.295 223 V C -0.945 174.369 176.094 -1.300 0.000 1.029 223 V CA -0.660 60.883 62.300 -1.263 0.000 0.874 223 V CB 1.049 31.688 31.823 -1.974 0.000 0.985 223 V HN 0.641 nan 8.190 nan 0.000 0.438 224 Y N 0.663 120.551 120.300 -0.687 0.000 2.477 224 Y HA 0.469 5.078 4.550 0.098 0.000 0.347 224 Y C 0.737 176.346 175.900 -0.485 0.000 0.981 224 Y CA -0.861 56.853 58.100 -0.644 0.000 1.033 224 Y CB 1.969 39.799 38.460 -1.050 0.000 1.245 224 Y HN 0.564 nan 8.280 nan 0.000 0.455 225 T N 2.689 117.221 114.554 -0.036 0.000 2.888 225 T HA 0.035 4.445 4.350 0.099 0.000 0.301 225 T C 0.107 174.945 174.700 0.230 0.000 1.001 225 T CA -0.354 61.800 62.100 0.089 0.000 1.147 225 T CB 0.158 69.059 68.868 0.055 0.000 0.931 225 T HN 0.401 nan 8.240 nan 0.000 0.541 226 K N 3.880 124.509 120.400 0.381 0.000 2.150 226 K HA 0.220 4.600 4.320 0.099 0.000 0.261 226 K C 1.039 177.915 176.600 0.460 0.000 1.127 226 K CA -0.332 56.257 56.287 0.504 0.000 0.989 226 K CB -0.186 32.559 32.500 0.409 0.000 1.475 226 K HN 0.396 nan 8.250 nan 0.000 0.391 227 V N 3.034 123.194 119.914 0.410 0.000 2.469 227 V HA -0.359 3.821 4.120 0.099 0.000 0.251 227 V C 2.305 178.584 176.094 0.309 0.000 1.064 227 V CA 1.920 64.451 62.300 0.385 0.000 1.066 227 V CB -1.006 30.964 31.823 0.244 0.000 0.667 227 V HN 0.993 nan 8.190 nan 0.000 0.461 228 c N 0.366 119.074 118.600 0.180 0.000 2.419 228 c HA -0.078 4.552 4.570 0.099 0.000 0.283 228 c C 2.299 176.407 174.090 0.030 0.000 1.373 228 c CA 0.568 56.947 56.329 0.084 0.000 1.781 228 c CB -1.665 40.861 42.510 0.028 0.000 1.886 228 c HN 0.573 nan 8.230 nan 0.000 0.520 229 N N 0.338 119.012 118.700 -0.042 0.000 2.512 229 N HA -0.005 4.794 4.740 0.099 0.000 0.183 229 N C 0.747 175.992 175.510 -0.442 0.000 1.073 229 N CA 1.125 53.989 53.050 -0.310 0.000 0.911 229 N CB -0.418 37.750 38.487 -0.531 0.000 0.964 229 N HN 0.772 nan 8.380 nan 0.000 0.447 230 Y N -1.194 119.189 120.300 0.139 0.000 2.481 230 Y HA 0.267 4.877 4.550 0.101 0.000 0.247 230 Y C 1.795 177.853 175.900 0.264 0.000 1.151 230 Y CA -0.288 57.962 58.100 0.250 0.000 1.238 230 Y CB 0.227 38.865 38.460 0.297 0.000 1.179 230 Y HN -0.203 nan 8.280 nan 0.000 0.524 231 V N -0.841 119.212 119.914 0.232 0.000 2.343 231 V HA -0.296 3.883 4.120 0.099 0.000 0.247 231 V C 2.450 178.609 176.094 0.108 0.000 1.051 231 V CA 2.316 64.702 62.300 0.144 0.000 1.036 231 V CB -0.613 31.256 31.823 0.077 0.000 0.654 231 V HN 0.449 nan 8.190 nan 0.000 0.451 232 S N -1.287 114.483 115.700 0.116 0.000 2.359 232 S HA -0.290 4.239 4.470 0.099 0.000 0.224 232 S C 1.668 176.345 174.600 0.128 0.000 1.035 232 S CA 2.218 60.473 58.200 0.093 0.000 1.018 232 S CB -0.485 62.767 63.200 0.087 0.000 0.876 232 S HN 0.747 nan 8.310 nan 0.000 0.448 233 W N 1.783 123.119 121.300 0.060 0.000 2.358 233 W HA -0.053 4.665 4.660 0.097 0.000 0.303 233 W C 1.740 178.261 176.519 0.003 0.000 1.208 233 W CA 1.425 58.805 57.345 0.060 0.000 1.274 233 W CB -0.584 28.984 29.460 0.179 0.000 1.138 233 W HN 0.309 nan 8.180 nan 0.000 0.515 234 I N 0.998 121.507 120.570 -0.101 0.000 2.127 234 I HA -0.375 3.855 4.170 0.099 0.000 0.241 234 I C 2.454 178.298 176.117 -0.455 0.000 1.075 234 I CA 1.952 62.993 61.300 -0.431 0.000 1.334 234 I CB -0.638 37.286 38.000 -0.127 0.000 1.040 234 I HN -0.047 nan 8.210 nan 0.000 0.405 235 K N 0.246 120.499 120.400 -0.245 0.000 2.057 235 K HA -0.201 4.179 4.320 0.099 0.000 0.207 235 K C 2.179 178.629 176.600 -0.250 0.000 1.049 235 K CA 1.309 57.462 56.287 -0.223 0.000 0.931 235 K CB -0.175 32.257 32.500 -0.114 0.000 0.714 235 K HN 0.402 nan 8.250 nan 0.000 0.440 236 Q N -0.082 119.584 119.800 -0.223 0.000 2.084 236 Q HA -0.119 4.280 4.340 0.099 0.000 0.202 236 Q C 2.054 177.880 176.000 -0.290 0.000 0.978 236 Q CA 1.731 57.418 55.803 -0.193 0.000 0.844 236 Q CB -0.075 28.596 28.738 -0.111 0.000 0.898 236 Q HN 0.299 nan 8.270 nan 0.000 0.426 237 T N 1.828 116.080 114.554 -0.503 0.000 2.737 237 T HA -0.097 4.312 4.350 0.099 0.000 0.265 237 T C 1.954 176.315 174.700 -0.566 0.000 1.038 237 T CA 1.322 63.075 62.100 -0.578 0.000 1.144 237 T CB -0.254 68.028 68.868 -0.977 0.000 0.866 237 T HN 0.466 nan 8.240 nan 0.000 0.434 238 I N 0.076 120.191 120.570 -0.759 0.000 2.676 238 I HA 0.141 4.370 4.170 0.099 0.000 0.259 238 I C 2.426 178.362 176.117 -0.301 0.000 1.194 238 I CA 0.956 61.754 61.300 -0.838 0.000 1.473 238 I CB -0.479 36.792 38.000 -1.215 0.000 1.096 238 I HN 0.083 nan 8.210 nan 0.000 0.443 239 A N 0.501 123.181 122.820 -0.234 0.000 2.206 239 A HA 0.107 4.487 4.320 0.099 0.000 0.211 239 A C 2.034 179.585 177.584 -0.055 0.000 1.158 239 A CA 1.146 53.119 52.037 -0.108 0.000 0.761 239 A CB -0.308 18.631 19.000 -0.102 0.000 0.801 239 A HN 0.495 nan 8.150 nan 0.000 0.473 240 S N -0.564 115.098 115.700 -0.063 0.000 2.780 240 S HA 0.236 4.766 4.470 0.099 0.000 0.248 240 S C 0.148 174.771 174.600 0.037 0.000 1.036 240 S CA -0.600 57.590 58.200 -0.017 0.000 1.061 240 S CB 0.130 63.306 63.200 -0.040 0.000 1.037 240 S HN 0.589 nan 8.310 nan 0.000 0.584 241 N N 0.000 118.763 118.700 0.105 0.000 1.763 241 N HA 0.000 4.800 4.740 0.099 0.000 0.220 241 N CA 0.000 53.186 53.050 0.226 0.000 0.885 241 N CB 0.000 38.672 38.487 0.308 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667