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 3a7w_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 0.000 176.100 176.117 -0.029 0.000 1.063 19 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 19 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 20 V N 4.146 124.059 119.914 -0.003 0.000 2.439 20 V HA 0.679 4.851 4.120 0.086 0.000 0.282 20 V C 1.166 177.266 176.094 0.009 0.000 1.039 20 V CA 0.558 62.856 62.300 -0.004 0.000 0.913 20 V CB 1.269 33.095 31.823 0.005 0.000 0.983 20 V HN 1.144 nan 8.190 nan 0.000 0.460 21 G N 3.527 112.327 108.800 -0.000 0.000 2.160 21 G HA2 -0.148 3.863 3.960 0.086 0.000 0.251 21 G HA3 -0.148 3.863 3.960 0.086 0.000 0.251 21 G C 0.469 175.385 174.900 0.027 0.000 1.008 21 G CA 0.277 45.377 45.100 0.001 0.000 0.724 21 G HN 1.286 nan 8.290 nan 0.000 0.514 22 G N -0.690 108.129 108.800 0.032 0.000 2.782 22 G HA2 0.875 4.886 3.960 0.086 0.000 0.201 22 G HA3 0.875 4.886 3.960 0.086 0.000 0.201 22 G C -0.315 174.668 174.900 0.139 0.000 1.374 22 G CA -0.409 44.735 45.100 0.073 0.000 1.039 22 G HN 1.343 nan 8.290 nan 0.000 0.576 23 Y N -3.192 117.088 120.300 -0.033 0.000 2.615 23 Y HA 0.664 5.268 4.550 0.090 0.000 0.341 23 Y C -0.242 175.630 175.900 -0.046 0.000 1.089 23 Y CA -1.297 56.782 58.100 -0.034 0.000 1.049 23 Y CB 0.762 39.205 38.460 -0.028 0.000 1.296 23 Y HN 0.396 nan 8.280 nan 0.000 0.470 24 T N 1.821 116.403 114.554 0.048 0.000 2.784 24 T HA 0.052 4.453 4.350 0.086 0.000 0.291 24 T C 0.828 175.511 174.700 -0.028 0.000 0.942 24 T CA -0.184 61.893 62.100 -0.038 0.000 1.161 24 T CB 0.202 69.083 68.868 0.022 0.000 0.885 24 T HN 0.911 nan 8.240 nan 0.000 0.534 25 c N 2.802 121.283 118.600 -0.198 0.000 2.413 25 c HA 0.301 4.923 4.570 0.086 0.000 0.276 25 c C 1.706 175.796 174.090 -0.001 0.000 1.248 25 c CA 0.522 56.757 56.329 -0.157 0.000 1.742 25 c CB -1.630 40.732 42.510 -0.246 0.000 2.017 25 c HN 1.245 nan 8.230 nan 0.000 0.481 26 G N -0.680 108.109 108.800 -0.018 0.000 2.906 26 G HA2 0.405 4.416 3.960 0.086 0.000 0.686 26 G HA3 0.405 4.416 3.960 0.086 0.000 0.686 26 G C -0.460 174.433 174.900 -0.012 0.000 1.170 26 G CA -0.480 44.623 45.100 0.005 0.000 0.775 26 G HN 1.066 nan 8.290 nan 0.000 0.630 27 A N 1.656 124.480 122.820 0.007 0.000 2.561 27 A HA 0.507 4.879 4.320 0.086 0.000 0.251 27 A C 1.387 178.973 177.584 0.004 0.000 1.062 27 A CA 1.276 53.322 52.037 0.016 0.000 0.761 27 A CB -0.566 18.451 19.000 0.029 0.000 0.986 27 A HN 2.217 nan 8.150 nan 0.000 0.510 28 N N 0.337 119.036 118.700 -0.001 0.000 2.741 28 N HA -0.233 4.559 4.740 0.086 0.000 0.251 28 N C 0.750 176.237 175.510 -0.039 0.000 1.112 28 N CA 1.289 54.330 53.050 -0.015 0.000 0.750 28 N CB -1.678 36.812 38.487 0.005 0.000 1.119 28 N HN 0.964 nan 8.380 nan 0.000 0.561 29 T N -4.293 110.228 114.554 -0.056 0.000 3.100 29 T HA 0.199 4.601 4.350 0.086 0.000 0.253 29 T C 0.567 175.202 174.700 -0.107 0.000 1.118 29 T CA 0.416 62.485 62.100 -0.051 0.000 1.058 29 T CB 0.438 69.293 68.868 -0.022 0.000 0.953 29 T HN 0.060 nan 8.240 nan 0.000 0.515 30 V N 3.665 123.453 119.914 -0.211 0.000 2.271 30 V HA 0.309 4.480 4.120 0.086 0.000 0.259 30 V C -1.698 174.070 176.094 -0.544 0.000 1.030 30 V CA -1.609 60.413 62.300 -0.463 0.000 0.957 30 V CB 1.140 32.663 31.823 -0.500 0.000 1.186 30 V HN 0.196 nan 8.190 nan 0.000 0.471 31 P HA -0.097 nan 4.420 nan 0.000 0.233 31 P C 0.954 178.211 177.300 -0.071 0.000 1.167 31 P CA 0.911 63.932 63.100 -0.132 0.000 0.770 31 P CB 0.072 31.768 31.700 -0.005 0.000 0.837 32 Y N -1.274 119.052 120.300 0.043 0.000 2.482 32 Y HA 0.367 4.970 4.550 0.088 0.000 0.270 32 Y C 1.149 177.089 175.900 0.066 0.000 1.152 32 Y CA -1.048 57.084 58.100 0.053 0.000 1.292 32 Y CB -1.292 37.195 38.460 0.045 0.000 1.070 32 Y HN -0.152 nan 8.280 nan 0.000 0.528 33 Q N 2.870 122.547 119.800 -0.205 0.000 2.286 33 Q HA 0.393 4.784 4.340 0.086 0.000 0.267 33 Q C -0.438 175.653 176.000 0.151 0.000 1.028 33 Q CA -0.459 55.327 55.803 -0.028 0.000 0.901 33 Q CB 1.108 29.712 28.738 -0.222 0.000 1.183 33 Q HN 0.360 nan 8.270 nan 0.000 0.392 34 V N 1.304 121.350 119.914 0.219 0.000 2.881 34 V HA 0.816 4.988 4.120 0.086 0.000 0.316 34 V C -0.569 175.712 176.094 0.312 0.000 1.070 34 V CA -0.703 61.733 62.300 0.227 0.000 0.976 34 V CB 1.990 33.888 31.823 0.125 0.000 1.038 34 V HN 0.739 nan 8.190 nan 0.000 0.446 35 S N 3.375 119.161 115.700 0.143 0.000 2.451 35 S HA 0.686 5.208 4.470 0.086 0.000 0.301 35 S C -0.631 173.873 174.600 -0.159 0.000 1.116 35 S CA -0.761 57.447 58.200 0.015 0.000 1.093 35 S CB 0.520 63.515 63.200 -0.342 0.000 1.017 35 S HN 0.781 nan 8.310 nan 0.000 0.482 36 L N 5.180 126.184 121.223 -0.365 0.000 2.276 36 L HA 0.507 4.899 4.340 0.086 0.000 0.286 36 L C 0.425 176.887 176.870 -0.680 0.000 1.061 36 L CA -0.625 53.868 54.840 -0.579 0.000 0.807 36 L CB 0.829 42.347 42.059 -0.901 0.000 1.177 36 L HN 0.630 nan 8.230 nan 0.000 0.429 37 N N 1.648 120.161 118.700 -0.311 0.000 2.346 37 N HA 0.266 5.058 4.740 0.086 0.000 0.289 37 N C -0.612 174.819 175.510 -0.131 0.000 1.027 37 N CA -0.259 52.656 53.050 -0.226 0.000 0.864 37 N CB 2.151 40.447 38.487 -0.320 0.000 1.370 37 N HN 0.595 nan 8.380 nan 0.000 0.481 38 S N 1.435 116.949 115.700 -0.310 0.000 2.558 38 S HA 0.434 4.955 4.470 0.086 0.000 0.238 38 S C 0.889 175.089 174.600 -0.667 0.000 1.183 38 S CA 0.129 58.048 58.200 -0.467 0.000 1.185 38 S CB -0.069 62.790 63.200 -0.568 0.000 1.003 38 S HN 0.917 nan 8.310 nan 0.000 0.478 39 G N 0.682 109.209 108.800 -0.455 0.000 2.213 39 G HA2 -0.145 3.866 3.960 0.086 0.000 0.226 39 G HA3 -0.145 3.866 3.960 0.086 0.000 0.226 39 G C -0.219 174.625 174.900 -0.093 0.000 0.992 39 G CA 0.251 45.210 45.100 -0.234 0.000 0.632 39 G HN 1.433 nan 8.290 nan 0.000 0.511 40 Y N -2.397 117.880 120.300 -0.039 0.000 2.620 40 Y HA 0.674 5.277 4.550 0.088 0.000 0.331 40 Y C -0.360 175.549 175.900 0.015 0.000 1.173 40 Y CA -1.405 56.677 58.100 -0.029 0.000 1.076 40 Y CB 0.049 38.493 38.460 -0.026 0.000 1.336 40 Y HN 0.443 nan 8.280 nan 0.000 0.459 41 H N 2.536 121.618 119.070 0.021 0.000 2.964 41 H HA 0.262 4.865 4.556 0.077 0.000 0.328 41 H C -0.012 175.431 175.328 0.192 0.000 1.030 41 H CA 0.747 56.758 56.048 -0.062 0.000 1.445 41 H CB 0.524 30.185 29.762 -0.169 0.000 1.449 41 H HN 0.683 nan 8.280 nan 0.000 0.581 42 F N 0.952 120.558 119.950 -0.574 0.000 2.880 42 F HA 0.436 5.024 4.527 0.101 0.000 0.346 42 F C -0.658 174.915 175.800 -0.378 0.000 1.054 42 F CA -0.725 57.093 58.000 -0.304 0.000 1.151 42 F CB 0.003 38.983 39.000 -0.034 0.000 1.066 42 F HN 0.483 nan 8.300 nan 0.000 0.566 43 c N 0.690 118.591 118.600 -1.166 0.000 3.307 43 c HA 0.733 5.354 4.570 0.086 0.000 0.333 43 c C 0.659 174.556 174.090 -0.323 0.000 1.291 43 c CA -0.600 55.388 56.329 -0.568 0.000 1.273 43 c CB 1.112 43.320 42.510 -0.503 0.000 1.580 43 c HN 0.714 nan 8.230 nan 0.000 0.481 44 G N 0.176 108.996 108.800 0.034 0.000 2.535 44 G HA2 0.786 4.797 3.960 0.086 0.000 0.303 44 G HA3 0.786 4.797 3.960 0.086 0.000 0.303 44 G C -0.161 174.771 174.900 0.052 0.000 1.237 44 G CA 0.284 45.484 45.100 0.167 0.000 0.986 44 G HN 1.457 nan 8.290 nan 0.000 0.494 45 G N -1.895 106.971 108.800 0.111 0.000 2.559 45 G HA2 0.521 4.533 3.960 0.086 0.000 0.291 45 G HA3 0.521 4.533 3.960 0.086 0.000 0.291 45 G C -1.357 173.635 174.900 0.154 0.000 1.424 45 G CA -0.335 44.823 45.100 0.096 0.000 0.786 45 G HN 0.872 nan 8.290 nan 0.000 0.485 46 S N -0.474 115.320 115.700 0.157 0.000 2.561 46 S HA 0.505 5.027 4.470 0.086 0.000 0.303 46 S C -0.733 173.973 174.600 0.176 0.000 1.110 46 S CA -0.505 57.820 58.200 0.208 0.000 1.034 46 S CB 1.706 65.010 63.200 0.172 0.000 1.010 46 S HN 0.745 nan 8.310 nan 0.000 0.482 47 L N 4.847 126.191 121.223 0.202 0.000 2.361 47 L HA 0.420 4.811 4.340 0.086 0.000 0.278 47 L C 0.574 177.531 176.870 0.146 0.000 1.113 47 L CA 0.307 55.247 54.840 0.167 0.000 0.849 47 L CB 0.089 42.245 42.059 0.161 0.000 1.155 47 L HN 0.818 nan 8.230 nan 0.000 0.452 48 I N 0.922 121.575 120.570 0.138 0.000 4.181 48 I HA 0.438 4.659 4.170 0.086 0.000 0.331 48 I C -0.046 176.131 176.117 0.099 0.000 1.312 48 I CA -0.187 61.172 61.300 0.098 0.000 1.146 48 I CB 0.008 38.053 38.000 0.075 0.000 1.074 48 I HN 0.671 nan 8.210 nan 0.000 0.402 49 N N -0.051 118.734 118.700 0.142 0.000 3.308 49 N HA 0.105 4.896 4.740 0.086 0.000 0.276 49 N C 0.485 176.075 175.510 0.133 0.000 1.533 49 N CA -0.044 53.084 53.050 0.130 0.000 0.878 49 N CB 0.506 39.073 38.487 0.134 0.000 1.566 49 N HN -0.092 nan 8.380 nan 0.000 0.546 50 S N -1.315 114.449 115.700 0.106 0.000 2.440 50 S HA -0.247 4.275 4.470 0.086 0.000 0.238 50 S C 0.798 175.428 174.600 0.049 0.000 1.010 50 S CA 1.730 59.974 58.200 0.072 0.000 0.972 50 S CB -0.730 62.502 63.200 0.053 0.000 0.774 50 S HN 0.793 nan 8.310 nan 0.000 0.501 51 Q N -1.991 117.851 119.800 0.071 0.000 2.118 51 Q HA 0.359 4.751 4.340 0.086 0.000 0.219 51 Q C -1.009 174.820 176.000 -0.285 0.000 0.794 51 Q CA -0.711 55.033 55.803 -0.097 0.000 1.035 51 Q CB 0.017 28.659 28.738 -0.159 0.000 1.177 51 Q HN 0.619 nan 8.270 nan 0.000 0.478 52 W N 0.756 122.060 121.300 0.006 0.000 2.883 52 W HA 0.622 5.328 4.660 0.077 0.000 0.335 52 W C -1.064 175.465 176.519 0.016 0.000 1.083 52 W CA -0.693 56.652 57.345 0.000 0.000 1.233 52 W CB 2.111 31.558 29.460 -0.022 0.000 1.412 52 W HN -0.223 nan 8.180 nan 0.000 0.490 53 V N 3.373 123.447 119.914 0.266 0.000 2.604 53 V HA 0.525 4.697 4.120 0.086 0.000 0.305 53 V C -0.564 175.650 176.094 0.200 0.000 1.043 53 V CA -1.129 61.282 62.300 0.185 0.000 0.888 53 V CB 1.784 33.672 31.823 0.108 0.000 0.995 53 V HN 0.278 nan 8.190 nan 0.000 0.429 54 V N 3.561 123.569 119.914 0.158 0.000 2.427 54 V HA 0.687 4.858 4.120 0.086 0.000 0.286 54 V C 0.227 176.386 176.094 0.109 0.000 1.034 54 V CA 0.230 62.615 62.300 0.141 0.000 0.893 54 V CB 1.539 33.438 31.823 0.126 0.000 0.982 54 V HN 0.969 nan 8.190 nan 0.000 0.452 55 S N 2.967 118.721 115.700 0.089 0.000 2.911 55 S HA 0.880 5.401 4.470 0.086 0.000 0.319 55 S C -0.462 174.134 174.600 -0.006 0.000 1.154 55 S CA 0.043 58.264 58.200 0.036 0.000 0.857 55 S CB 1.743 64.948 63.200 0.008 0.000 1.279 55 S HN 1.063 nan 8.310 nan 0.000 0.593 56 A N 0.622 123.391 122.820 -0.085 0.000 2.327 56 A HA 0.718 5.090 4.320 0.086 0.000 0.283 56 A C 1.197 178.646 177.584 -0.225 0.000 1.127 56 A CA 0.177 52.118 52.037 -0.161 0.000 0.810 56 A CB 0.297 19.130 19.000 -0.277 0.000 1.066 56 A HN 1.296 nan 8.150 nan 0.000 0.492 57 A N 1.182 123.807 122.820 -0.325 0.000 1.978 57 A HA -0.183 4.189 4.320 0.086 0.000 0.220 57 A C 1.749 179.087 177.584 -0.410 0.000 1.170 57 A CA 1.828 53.538 52.037 -0.546 0.000 0.636 57 A CB -1.007 17.193 19.000 -1.333 0.000 0.810 57 A HN 1.100 nan 8.150 nan 0.000 0.448 58 H N -2.146 116.778 119.070 -0.242 0.000 2.559 58 H HA -0.005 4.604 4.556 0.089 0.000 0.273 58 H C 1.272 176.665 175.328 0.109 0.000 1.000 58 H CA 1.184 57.259 56.048 0.045 0.000 1.195 58 H CB -0.585 29.266 29.762 0.148 0.000 1.368 58 H HN 0.411 nan 8.280 nan 0.000 0.592 59 c N 0.910 119.390 118.600 -0.200 0.000 2.626 59 c HA 0.061 4.682 4.570 0.086 0.000 0.266 59 c C 0.857 175.038 174.090 0.151 0.000 1.317 59 c CA -0.667 55.675 56.329 0.021 0.000 1.716 59 c CB -2.052 40.430 42.510 -0.047 0.000 1.819 59 c HN 0.587 nan 8.230 nan 0.000 0.578 60 Y N 4.282 124.589 120.300 0.012 0.000 2.717 60 Y HA 0.313 4.914 4.550 0.085 0.000 0.330 60 Y C 0.454 176.351 175.900 -0.005 0.000 1.217 60 Y CA 0.491 58.604 58.100 0.021 0.000 1.506 60 Y CB -0.033 38.428 38.460 0.001 0.000 1.268 60 Y HN 0.501 nan 8.280 nan 0.000 0.561 61 K N 2.608 122.339 120.400 -1.115 0.000 2.615 61 K HA 0.611 4.982 4.320 0.086 0.000 0.291 61 K C -1.259 174.820 176.600 -0.868 0.000 1.017 61 K CA -0.732 54.884 56.287 -1.118 0.000 0.882 61 K CB 0.733 32.829 32.500 -0.674 0.000 1.522 61 K HN 0.562 nan 8.250 nan 0.000 0.412 62 S N -0.693 114.691 115.700 -0.525 0.000 2.632 62 S HA 0.566 5.088 4.470 0.086 0.000 0.267 62 S C 0.885 175.363 174.600 -0.204 0.000 1.276 62 S CA 0.036 58.088 58.200 -0.246 0.000 0.998 62 S CB 0.707 63.841 63.200 -0.109 0.000 0.953 62 S HN 1.657 nan 8.310 nan 0.000 0.547 63 G N 0.383 109.108 108.800 -0.125 0.000 2.272 63 G HA2 -0.207 3.804 3.960 0.086 0.000 0.280 63 G HA3 -0.207 3.804 3.960 0.086 0.000 0.280 63 G C -0.191 174.642 174.900 -0.112 0.000 1.067 63 G CA 0.029 45.061 45.100 -0.113 0.000 0.902 63 G HN 0.783 nan 8.290 nan 0.000 0.500 64 I N 0.159 120.684 120.570 -0.075 0.000 2.441 64 I HA 0.267 4.489 4.170 0.086 0.000 0.287 64 I C 0.715 176.800 176.117 -0.054 0.000 1.049 64 I CA -0.147 61.141 61.300 -0.020 0.000 1.381 64 I CB 1.458 39.479 38.000 0.035 0.000 1.409 64 I HN 0.293 nan 8.210 nan 0.000 0.523 65 Q N 5.797 125.548 119.800 -0.082 0.000 2.307 65 Q HA 0.434 4.825 4.340 0.086 0.000 0.262 65 Q C -1.415 174.510 176.000 -0.125 0.000 0.961 65 Q CA -0.716 55.021 55.803 -0.109 0.000 0.882 65 Q CB 2.018 30.658 28.738 -0.163 0.000 1.264 65 Q HN 0.478 nan 8.270 nan 0.000 0.446 66 V N 5.093 124.960 119.914 -0.080 0.000 2.461 66 V HA 0.363 4.535 4.120 0.086 0.000 0.275 66 V C -0.079 176.000 176.094 -0.025 0.000 1.047 66 V CA -0.249 62.014 62.300 -0.061 0.000 0.955 66 V CB 1.131 32.938 31.823 -0.026 0.000 0.988 66 V HN 0.720 nan 8.190 nan 0.000 0.471 67 R N 5.758 126.232 120.500 -0.044 0.000 2.288 67 R HA 0.609 5.001 4.340 0.086 0.000 0.326 67 R C -1.064 175.305 176.300 0.115 0.000 0.959 67 R CA -0.504 55.630 56.100 0.057 0.000 0.834 67 R CB 1.272 31.481 30.300 -0.152 0.000 1.157 67 R HN 0.582 nan 8.270 nan 0.000 0.470 68 L N 0.610 121.933 121.223 0.167 0.000 2.352 68 L HA 0.510 4.901 4.340 0.086 0.000 0.269 68 L C 1.261 178.206 176.870 0.124 0.000 1.034 68 L CA -0.564 54.353 54.840 0.129 0.000 0.806 68 L CB 1.499 43.615 42.059 0.095 0.000 1.244 68 L HN 0.920 nan 8.230 nan 0.000 0.447 69 G N 0.290 109.153 108.800 0.106 0.000 2.179 69 G HA2 -0.202 3.809 3.960 0.086 0.000 0.257 69 G HA3 -0.202 3.809 3.960 0.086 0.000 0.257 69 G C 0.144 175.111 174.900 0.110 0.000 1.010 69 G CA -0.177 44.971 45.100 0.081 0.000 0.736 69 G HN 0.593 nan 8.290 nan 0.000 0.513 70 E N -0.260 120.047 120.200 0.178 0.000 2.313 70 E HA 0.389 4.791 4.350 0.086 0.000 0.276 70 E C 0.755 177.548 176.600 0.321 0.000 1.031 70 E CA -0.008 56.516 56.400 0.206 0.000 0.857 70 E CB 1.671 31.426 29.700 0.091 0.000 1.040 70 E HN 0.348 nan 8.360 nan 0.000 0.408 71 D N 1.217 121.766 120.400 0.249 0.000 3.136 71 D HA -0.068 4.623 4.640 0.086 0.000 0.254 71 D C 0.020 176.528 176.300 0.347 0.000 1.563 71 D CA -0.071 54.104 54.000 0.292 0.000 1.225 71 D CB 0.240 41.125 40.800 0.142 0.000 1.079 71 D HN 0.229 nan 8.370 nan 0.000 0.314 72 N N 1.149 119.956 118.700 0.179 0.000 2.405 72 N HA 0.045 4.837 4.740 0.086 0.000 0.260 72 N C 1.162 176.681 175.510 0.015 0.000 1.152 72 N CA -0.027 53.097 53.050 0.124 0.000 0.948 72 N CB 0.485 39.020 38.487 0.080 0.000 1.111 72 N HN 0.429 nan 8.380 nan 0.000 0.485 73 I N 0.572 121.060 120.570 -0.136 0.000 3.176 73 I HA -0.007 4.214 4.170 0.086 0.000 0.275 73 I C 0.528 176.555 176.117 -0.150 0.000 1.298 73 I CA 0.842 61.954 61.300 -0.315 0.000 1.445 73 I CB -0.201 37.357 38.000 -0.737 0.000 1.075 73 I HN 0.340 nan 8.210 nan 0.000 0.482 74 N N -0.033 118.629 118.700 -0.063 0.000 2.205 74 N HA 0.270 5.062 4.740 0.086 0.000 0.201 74 N C -0.739 174.776 175.510 0.009 0.000 1.128 74 N CA -0.142 52.894 53.050 -0.023 0.000 0.867 74 N CB 1.267 39.750 38.487 -0.007 0.000 0.996 74 N HN 0.092 nan 8.380 nan 0.000 0.503 75 V N 1.396 121.323 119.914 0.021 0.000 2.686 75 V HA 0.271 4.443 4.120 0.086 0.000 0.306 75 V C -0.243 175.878 176.094 0.046 0.000 1.065 75 V CA -0.908 61.411 62.300 0.033 0.000 0.894 75 V CB 2.227 34.068 31.823 0.030 0.000 1.004 75 V HN -0.262 nan 8.190 nan 0.000 0.424 76 V N 4.348 124.289 119.914 0.044 0.000 2.415 76 V HA 0.211 4.383 4.120 0.086 0.000 0.267 76 V C 0.942 177.038 176.094 0.004 0.000 1.042 76 V CA 0.257 62.573 62.300 0.026 0.000 1.000 76 V CB 0.600 32.426 31.823 0.005 0.000 1.015 76 V HN 1.034 nan 8.190 nan 0.000 0.478 77 E N 3.351 123.552 120.200 0.003 0.000 2.473 77 E HA 0.300 4.702 4.350 0.086 0.000 0.204 77 E C 1.568 178.161 176.600 -0.012 0.000 0.994 77 E CA 0.644 57.046 56.400 0.004 0.000 0.945 77 E CB 0.904 30.617 29.700 0.022 0.000 0.990 77 E HN 1.005 nan 8.360 nan 0.000 0.493 78 G N 1.237 110.016 108.800 -0.034 0.000 2.367 78 G HA2 -0.154 3.857 3.960 0.086 0.000 0.181 78 G HA3 -0.154 3.857 3.960 0.086 0.000 0.181 78 G C 0.587 175.456 174.900 -0.052 0.000 1.000 78 G CA -0.257 44.816 45.100 -0.045 0.000 0.693 78 G HN 0.091 nan 8.290 nan 0.000 0.480 79 N N 0.751 119.425 118.700 -0.042 0.000 2.177 79 N HA 0.187 4.978 4.740 0.086 0.000 0.218 79 N C -0.030 175.451 175.510 -0.048 0.000 1.182 79 N CA 0.098 53.127 53.050 -0.035 0.000 0.882 79 N CB 0.832 39.315 38.487 -0.006 0.000 1.052 79 N HN 0.497 nan 8.380 nan 0.000 0.519 80 E N 1.221 121.362 120.200 -0.100 0.000 2.398 80 E HA 0.120 4.521 4.350 0.086 0.000 0.263 80 E C -0.142 176.336 176.600 -0.204 0.000 1.046 80 E CA 0.505 56.817 56.400 -0.145 0.000 0.908 80 E CB 0.712 30.210 29.700 -0.337 0.000 0.963 80 E HN 0.079 nan 8.360 nan 0.000 0.431 81 Q N 1.822 121.570 119.800 -0.087 0.000 2.310 81 Q HA 0.370 4.762 4.340 0.086 0.000 0.270 81 Q C -1.203 174.885 176.000 0.147 0.000 1.025 81 Q CA -0.643 55.123 55.803 -0.062 0.000 0.772 81 Q CB 1.225 29.960 28.738 -0.004 0.000 1.253 81 Q HN 0.363 nan 8.270 nan 0.000 0.450 82 F N 3.439 123.370 119.950 -0.032 0.000 2.385 82 F HA 0.525 5.087 4.527 0.058 0.000 0.360 82 F C 0.028 175.803 175.800 -0.041 0.000 1.122 82 F CA -1.261 56.715 58.000 -0.041 0.000 1.090 82 F CB 0.551 39.523 39.000 -0.045 0.000 1.150 82 F HN 0.336 nan 8.300 nan 0.000 0.472 83 I N 2.133 122.784 120.570 0.134 0.000 2.478 83 I HA 0.242 4.464 4.170 0.086 0.000 0.287 83 I C -0.063 176.053 176.117 -0.001 0.000 1.042 83 I CA -0.568 60.759 61.300 0.045 0.000 1.067 83 I CB 1.994 40.002 38.000 0.014 0.000 1.233 83 I HN 0.323 nan 8.210 nan 0.000 0.431 84 S N 3.800 119.491 115.700 -0.016 0.000 2.572 84 S HA 0.416 4.937 4.470 0.086 0.000 0.279 84 S C 0.408 174.973 174.600 -0.059 0.000 1.341 84 S CA -0.622 57.553 58.200 -0.040 0.000 1.043 84 S CB 1.086 64.264 63.200 -0.038 0.000 0.887 84 S HN 0.692 nan 8.310 nan 0.000 0.516 85 A N 1.975 124.757 122.820 -0.064 0.000 2.401 85 A HA 0.403 4.774 4.320 0.086 0.000 0.259 85 A C 1.245 178.781 177.584 -0.081 0.000 1.103 85 A CA -0.227 51.761 52.037 -0.081 0.000 0.789 85 A CB 0.154 19.120 19.000 -0.056 0.000 1.035 85 A HN 0.910 nan 8.150 nan 0.000 0.491 86 S N 1.048 116.678 115.700 -0.116 0.000 2.470 86 S HA 0.194 4.715 4.470 0.086 0.000 0.222 86 S C 0.435 174.995 174.600 -0.067 0.000 1.024 86 S CA 0.617 58.761 58.200 -0.094 0.000 0.931 86 S CB -0.325 62.804 63.200 -0.119 0.000 0.791 86 S HN 0.974 nan 8.310 nan 0.000 0.513 87 K N -0.370 119.980 120.400 -0.083 0.000 2.587 87 K HA 0.649 5.021 4.320 0.086 0.000 0.276 87 K C -1.683 174.935 176.600 0.031 0.000 0.956 87 K CA -0.642 55.640 56.287 -0.009 0.000 0.857 87 K CB 1.383 33.889 32.500 0.010 0.000 1.431 87 K HN -0.084 nan 8.250 nan 0.000 0.420 88 S N 1.484 117.256 115.700 0.121 0.000 2.513 88 S HA 0.617 5.139 4.470 0.086 0.000 0.299 88 S C -0.814 173.905 174.600 0.199 0.000 1.087 88 S CA -0.826 57.488 58.200 0.190 0.000 1.012 88 S CB 0.692 64.057 63.200 0.276 0.000 1.044 88 S HN 0.507 nan 8.310 nan 0.000 0.485 89 I N 2.640 123.352 120.570 0.237 0.000 2.448 89 I HA 0.304 4.526 4.170 0.086 0.000 0.281 89 I C -0.636 175.645 176.117 0.273 0.000 1.027 89 I CA -0.724 60.716 61.300 0.233 0.000 1.111 89 I CB 1.564 39.718 38.000 0.256 0.000 1.236 89 I HN 0.251 nan 8.210 nan 0.000 0.452 90 V N 5.177 125.176 119.914 0.142 0.000 2.686 90 V HA 0.051 4.222 4.120 0.086 0.000 0.295 90 V C 0.804 176.973 176.094 0.125 0.000 1.055 90 V CA -0.324 62.026 62.300 0.084 0.000 1.050 90 V CB 0.784 32.568 31.823 -0.064 0.000 0.984 90 V HN 0.612 nan 8.190 nan 0.000 0.482 91 H N 7.855 126.862 119.070 -0.104 0.000 3.115 91 H HA -0.010 4.597 4.556 0.084 0.000 0.324 91 H C -1.392 173.834 175.328 -0.171 0.000 1.007 91 H CA -0.790 55.000 56.048 -0.430 0.000 1.385 91 H CB 1.444 30.811 29.762 -0.658 0.000 1.351 91 H HN 0.424 nan 8.280 nan 0.000 0.592 92 P HA -0.095 nan 4.420 nan 0.000 0.221 92 P C 0.605 177.915 177.300 0.017 0.000 1.145 92 P CA 0.999 63.999 63.100 -0.167 0.000 0.795 92 P CB 0.416 31.983 31.700 -0.220 0.000 0.775 93 S N -2.093 113.748 115.700 0.236 0.000 2.602 93 S HA 0.103 4.625 4.470 0.086 0.000 0.240 93 S C 0.138 174.837 174.600 0.166 0.000 0.992 93 S CA -0.598 57.720 58.200 0.197 0.000 0.971 93 S CB -0.699 62.619 63.200 0.197 0.000 0.855 93 S HN 0.091 nan 8.310 nan 0.000 0.481 94 Y N 4.003 124.339 120.300 0.060 0.000 2.632 94 Y HA 0.241 4.846 4.550 0.090 0.000 0.329 94 Y C 0.124 176.014 175.900 -0.017 0.000 1.174 94 Y CA -0.454 57.640 58.100 -0.010 0.000 1.469 94 Y CB 0.177 38.633 38.460 -0.007 0.000 1.242 94 Y HN 0.082 nan 8.280 nan 0.000 0.540 95 N N 3.776 122.114 118.700 -0.603 0.000 2.479 95 N HA 0.072 4.864 4.740 0.086 0.000 0.261 95 N C 0.221 175.182 175.510 -0.914 0.000 0.979 95 N CA 0.269 52.952 53.050 -0.612 0.000 0.930 95 N CB 1.420 39.731 38.487 -0.292 0.000 1.172 95 N HN 0.778 nan 8.380 nan 0.000 0.499 96 S N 2.813 117.975 115.700 -0.897 0.000 2.481 96 S HA -0.046 4.475 4.470 0.086 0.000 0.231 96 S C 1.116 175.537 174.600 -0.299 0.000 0.996 96 S CA 0.642 58.489 58.200 -0.588 0.000 0.942 96 S CB -0.185 62.876 63.200 -0.232 0.000 0.768 96 S HN 0.649 nan 8.310 nan 0.000 0.520 97 N N 1.459 119.989 118.700 -0.284 0.000 2.207 97 N HA -0.039 4.752 4.740 0.086 0.000 0.182 97 N C 1.802 177.149 175.510 -0.272 0.000 1.020 97 N CA 1.569 54.484 53.050 -0.224 0.000 0.858 97 N CB -0.193 38.189 38.487 -0.176 0.000 0.991 97 N HN 0.705 nan 8.380 nan 0.000 0.427 98 T N -1.506 112.880 114.554 -0.280 0.000 3.037 98 T HA 0.242 4.644 4.350 0.086 0.000 0.251 98 T C 0.937 175.428 174.700 -0.348 0.000 1.079 98 T CA -0.101 61.820 62.100 -0.299 0.000 1.067 98 T CB -0.037 68.714 68.868 -0.196 0.000 0.948 98 T HN 0.170 nan 8.240 nan 0.000 0.496 99 L N -0.171 120.883 121.223 -0.281 0.000 4.496 99 L HA -0.175 4.216 4.340 0.086 0.000 0.419 99 L C 0.160 177.056 176.870 0.043 0.000 1.139 99 L CA 0.151 54.935 54.840 -0.093 0.000 0.975 99 L CB -2.511 39.437 42.059 -0.186 0.000 2.099 99 L HN 0.365 nan 8.230 nan 0.000 0.818 100 N N 2.257 120.938 118.700 -0.031 0.000 2.458 100 N HA 0.082 4.873 4.740 0.086 0.000 0.258 100 N C 0.735 176.292 175.510 0.079 0.000 1.219 100 N CA 0.774 53.844 53.050 0.034 0.000 0.902 100 N CB 0.242 38.722 38.487 -0.011 0.000 1.076 100 N HN 0.258 nan 8.380 nan 0.000 0.455 101 N N 0.965 119.708 118.700 0.071 0.000 2.756 101 N HA -0.223 4.569 4.740 0.086 0.000 0.248 101 N C -1.270 174.206 175.510 -0.055 0.000 1.062 101 N CA 0.415 53.404 53.050 -0.101 0.000 0.696 101 N CB -1.126 37.212 38.487 -0.249 0.000 0.946 101 N HN 0.644 nan 8.380 nan 0.000 0.548 102 D N 1.347 121.765 120.400 0.030 0.000 2.551 102 D HA 0.412 5.104 4.640 0.086 0.000 0.223 102 D C 0.043 176.240 176.300 -0.171 0.000 1.144 102 D CA 0.104 54.117 54.000 0.022 0.000 1.025 102 D CB -0.230 40.700 40.800 0.217 0.000 1.085 102 D HN 0.512 nan 8.370 nan 0.000 0.506 103 I N 1.854 122.247 120.570 -0.295 0.000 2.752 103 I HA 0.430 4.651 4.170 0.086 0.000 0.295 103 I C -1.843 174.231 176.117 -0.072 0.000 1.219 103 I CA -0.888 60.279 61.300 -0.221 0.000 1.030 103 I CB 1.809 39.556 38.000 -0.421 0.000 1.259 103 I HN 0.139 nan 8.210 nan 0.000 0.423 104 M N 7.517 127.168 119.600 0.085 0.000 2.421 104 M HA 0.526 5.057 4.480 0.086 0.000 0.287 104 M C -2.268 174.190 176.300 0.265 0.000 1.183 104 M CA -0.601 54.821 55.300 0.203 0.000 0.916 104 M CB 2.256 34.911 32.600 0.091 0.000 1.701 104 M HN 0.528 nan 8.290 nan 0.000 0.470 105 L N 4.707 126.123 121.223 0.322 0.000 2.325 105 L HA 0.649 5.040 4.340 0.086 0.000 0.278 105 L C -1.026 176.050 176.870 0.344 0.000 1.023 105 L CA -0.672 54.351 54.840 0.305 0.000 0.811 105 L CB 2.000 44.170 42.059 0.184 0.000 1.249 105 L HN 0.656 nan 8.230 nan 0.000 0.431 106 I N 2.861 123.619 120.570 0.313 0.000 2.447 106 I HA 0.331 4.552 4.170 0.086 0.000 0.287 106 I C -0.377 175.671 176.117 -0.115 0.000 1.023 106 I CA -0.615 60.756 61.300 0.119 0.000 1.083 106 I CB 2.002 40.042 38.000 0.068 0.000 1.245 106 I HN 0.499 nan 8.210 nan 0.000 0.434 107 K N 6.929 127.030 120.400 -0.498 0.000 2.183 107 K HA 0.569 4.941 4.320 0.086 0.000 0.274 107 K C -0.883 175.414 176.600 -0.504 0.000 1.009 107 K CA -0.582 55.086 56.287 -1.033 0.000 0.888 107 K CB 1.057 32.677 32.500 -1.468 0.000 1.078 107 K HN 0.550 nan 8.250 nan 0.000 0.459 108 L N 4.814 125.775 121.223 -0.437 0.000 2.371 108 L HA 0.166 4.558 4.340 0.086 0.000 0.272 108 L C 1.376 178.122 176.870 -0.208 0.000 1.124 108 L CA -0.262 54.437 54.840 -0.235 0.000 0.816 108 L CB 0.857 42.822 42.059 -0.157 0.000 1.129 108 L HN 0.726 nan 8.230 nan 0.000 0.448 109 K N 0.863 121.183 120.400 -0.133 0.000 2.147 109 K HA -0.084 4.288 4.320 0.086 0.000 0.205 109 K C 0.523 177.073 176.600 -0.082 0.000 1.049 109 K CA 1.106 57.333 56.287 -0.100 0.000 0.936 109 K CB 0.074 32.534 32.500 -0.065 0.000 0.722 109 K HN 0.781 nan 8.250 nan 0.000 0.446 110 S N -0.989 114.668 115.700 -0.072 0.000 2.595 110 S HA 0.638 5.160 4.470 0.086 0.000 0.281 110 S C -0.773 173.795 174.600 -0.052 0.000 1.117 110 S CA -1.206 56.962 58.200 -0.052 0.000 0.873 110 S CB 2.067 65.248 63.200 -0.032 0.000 1.108 110 S HN 0.114 nan 8.310 nan 0.000 0.477 111 A N 1.385 124.184 122.820 -0.035 0.000 2.488 111 A HA 0.656 5.027 4.320 0.086 0.000 0.249 111 A C 0.825 178.404 177.584 -0.008 0.000 1.083 111 A CA -0.055 51.970 52.037 -0.021 0.000 0.768 111 A CB -0.690 18.308 19.000 -0.003 0.000 1.017 111 A HN 1.698 nan 8.150 nan 0.000 0.496 112 A N 2.582 125.403 122.820 0.001 0.000 2.498 112 A HA 0.434 4.806 4.320 0.086 0.000 0.239 112 A C 0.890 178.483 177.584 0.015 0.000 1.068 112 A CA 0.502 52.546 52.037 0.013 0.000 0.766 112 A CB -0.009 19.008 19.000 0.028 0.000 1.003 112 A HN 1.374 nan 8.150 nan 0.000 0.497 113 S N 2.165 117.871 115.700 0.010 0.000 2.422 113 S HA 0.412 4.934 4.470 0.086 0.000 0.283 113 S C -0.155 174.456 174.600 0.018 0.000 1.163 113 S CA -0.494 57.712 58.200 0.010 0.000 1.054 113 S CB -0.825 62.375 63.200 0.000 0.000 0.967 113 S HN 0.474 nan 8.310 nan 0.000 0.499 114 L N 5.896 127.134 121.223 0.024 0.000 2.305 114 L HA 0.480 4.872 4.340 0.086 0.000 0.281 114 L C 0.277 177.162 176.870 0.026 0.000 1.085 114 L CA -0.588 54.271 54.840 0.032 0.000 0.813 114 L CB 0.567 42.650 42.059 0.040 0.000 1.157 114 L HN 0.799 nan 8.230 nan 0.000 0.436 115 N N -0.766 117.951 118.700 0.028 0.000 3.439 115 N HA 0.194 4.985 4.740 0.086 0.000 0.313 115 N C 0.351 175.878 175.510 0.028 0.000 1.598 115 N CA -0.271 52.793 53.050 0.023 0.000 0.830 115 N CB 0.487 38.983 38.487 0.015 0.000 1.849 115 N HN 0.303 nan 8.380 nan 0.000 0.598 116 S N -0.873 114.841 115.700 0.023 0.000 2.423 116 S HA -0.058 4.463 4.470 0.086 0.000 0.231 116 S C 1.252 175.867 174.600 0.025 0.000 1.014 116 S CA 0.653 58.868 58.200 0.025 0.000 0.965 116 S CB -0.410 62.802 63.200 0.020 0.000 0.785 116 S HN 0.547 nan 8.310 nan 0.000 0.495 117 R N 0.031 120.543 120.500 0.020 0.000 2.265 117 R HA 0.341 4.732 4.340 0.086 0.000 0.194 117 R C -0.650 175.663 176.300 0.021 0.000 0.931 117 R CA 0.183 56.292 56.100 0.015 0.000 1.032 117 R CB 0.609 30.916 30.300 0.012 0.000 0.980 117 R HN 0.260 nan 8.270 nan 0.000 0.497 118 V N 1.177 121.110 119.914 0.032 0.000 2.419 118 V HA 0.633 4.805 4.120 0.086 0.000 0.287 118 V C -0.768 175.363 176.094 0.061 0.000 1.017 118 V CA -0.755 61.573 62.300 0.046 0.000 0.844 118 V CB 1.383 33.230 31.823 0.041 0.000 1.011 118 V HN 0.182 nan 8.190 nan 0.000 0.429 119 A N 3.445 126.318 122.820 0.088 0.000 2.572 119 A HA 0.901 5.273 4.320 0.086 0.000 0.295 119 A C -0.093 177.583 177.584 0.153 0.000 1.072 119 A CA -0.429 51.672 52.037 0.107 0.000 0.691 119 A CB 1.958 21.023 19.000 0.108 0.000 1.291 119 A HN 0.927 nan 8.150 nan 0.000 0.404 120 S N 0.352 116.126 115.700 0.124 0.000 2.603 120 S HA 0.619 5.140 4.470 0.086 0.000 0.268 120 S C -0.125 174.536 174.600 0.103 0.000 1.317 120 S CA -0.250 58.023 58.200 0.121 0.000 1.012 120 S CB 0.846 64.097 63.200 0.085 0.000 0.926 120 S HN 1.168 nan 8.310 nan 0.000 0.539 121 I N 1.291 121.881 120.570 0.034 0.000 2.441 121 I HA 0.404 4.625 4.170 0.086 0.000 0.295 121 I C -0.041 176.027 176.117 -0.082 0.000 0.994 121 I CA -0.141 61.084 61.300 -0.126 0.000 1.144 121 I CB 1.703 39.399 38.000 -0.507 0.000 1.314 121 I HN 0.785 nan 8.210 nan 0.000 0.445 122 S N 6.740 122.394 115.700 -0.077 0.000 2.560 122 S HA 0.358 4.879 4.470 0.086 0.000 0.284 122 S C -0.010 174.561 174.600 -0.049 0.000 1.327 122 S CA -0.418 57.754 58.200 -0.046 0.000 1.055 122 S CB 0.184 63.361 63.200 -0.038 0.000 0.868 122 S HN 0.464 nan 8.310 nan 0.000 0.506 123 L N 4.145 125.354 121.223 -0.023 0.000 2.418 123 L HA 0.346 4.738 4.340 0.086 0.000 0.265 123 L C -1.852 175.014 176.870 -0.008 0.000 1.143 123 L CA -1.997 52.840 54.840 -0.006 0.000 0.809 123 L CB 0.117 42.181 42.059 0.008 0.000 1.124 123 L HN 0.390 nan 8.230 nan 0.000 0.456 124 P HA 0.087 nan 4.420 nan 0.000 0.274 124 P C 0.133 177.431 177.300 -0.003 0.000 1.231 124 P CA -0.323 62.773 63.100 -0.007 0.000 0.790 124 P CB 0.748 32.446 31.700 -0.003 0.000 0.951 125 T N -3.095 111.452 114.554 -0.011 0.000 2.990 125 T HA 0.190 4.592 4.350 0.086 0.000 0.250 125 T C 0.671 175.363 174.700 -0.013 0.000 1.041 125 T CA 0.165 62.259 62.100 -0.009 0.000 1.010 125 T CB -0.251 68.610 68.868 -0.012 0.000 1.003 125 T HN 0.587 nan 8.240 nan 0.000 0.499 126 S N -0.362 115.326 115.700 -0.020 0.000 2.607 126 S HA 0.604 5.126 4.470 0.086 0.000 0.273 126 S C -0.420 174.158 174.600 -0.037 0.000 1.148 126 S CA -1.017 57.167 58.200 -0.026 0.000 0.833 126 S CB 0.966 64.149 63.200 -0.029 0.000 1.130 126 S HN 0.348 nan 8.310 nan 0.000 0.470 127 c N 2.123 120.696 118.600 -0.045 0.000 2.689 127 c HA 0.736 5.358 4.570 0.086 0.000 0.409 127 c C 1.441 175.470 174.090 -0.102 0.000 1.293 127 c CA -0.007 56.279 56.329 -0.071 0.000 2.136 127 c CB -0.502 41.969 42.510 -0.065 0.000 2.719 127 c HN 1.051 nan 8.230 nan 0.000 0.644 128 A N 2.814 125.536 122.820 -0.162 0.000 2.304 128 A HA 0.603 4.975 4.320 0.086 0.000 0.271 128 A C 0.257 177.727 177.584 -0.191 0.000 1.091 128 A CA -0.105 51.822 52.037 -0.183 0.000 0.812 128 A CB 0.283 19.137 19.000 -0.243 0.000 1.056 128 A HN 0.884 nan 8.150 nan 0.000 0.489 129 S N -0.050 115.561 115.700 -0.148 0.000 2.651 129 S HA 0.616 5.138 4.470 0.086 0.000 0.291 129 S C 0.467 174.990 174.600 -0.129 0.000 1.141 129 S CA -0.072 58.056 58.200 -0.120 0.000 1.027 129 S CB 1.484 64.637 63.200 -0.078 0.000 1.043 129 S HN 1.336 nan 8.310 nan 0.000 0.530 130 A N 0.713 123.475 122.820 -0.097 0.000 2.565 130 A HA 0.454 4.825 4.320 0.086 0.000 0.237 130 A C 1.511 179.056 177.584 -0.065 0.000 1.053 130 A CA 0.605 52.598 52.037 -0.073 0.000 0.755 130 A CB -1.161 17.816 19.000 -0.039 0.000 0.980 130 A HN 1.835 nan 8.150 nan 0.000 0.506 131 G N 1.678 110.439 108.800 -0.065 0.000 2.234 131 G HA2 -0.210 3.802 3.960 0.086 0.000 0.235 131 G HA3 -0.210 3.802 3.960 0.086 0.000 0.235 131 G C 0.516 175.380 174.900 -0.060 0.000 0.997 131 G CA 0.367 45.434 45.100 -0.055 0.000 0.623 131 G HN 1.302 nan 8.290 nan 0.000 0.514 132 T N 2.452 116.959 114.554 -0.079 0.000 2.902 132 T HA 0.418 4.820 4.350 0.086 0.000 0.301 132 T C 0.475 175.133 174.700 -0.071 0.000 1.012 132 T CA 0.447 62.500 62.100 -0.078 0.000 1.151 132 T CB 0.980 69.783 68.868 -0.108 0.000 0.946 132 T HN 0.488 nan 8.240 nan 0.000 0.542 133 Q N 1.526 121.299 119.800 -0.045 0.000 2.267 133 Q HA 0.478 4.869 4.340 0.086 0.000 0.255 133 Q C -0.624 175.362 176.000 -0.024 0.000 0.923 133 Q CA -0.543 55.244 55.803 -0.026 0.000 0.925 133 Q CB 0.797 29.534 28.738 -0.001 0.000 1.195 133 Q HN 0.668 nan 8.270 nan 0.000 0.417 134 c N 1.813 120.402 118.600 -0.017 0.000 2.971 134 c HA 0.642 5.264 4.570 0.086 0.000 0.310 134 c C -0.959 173.143 174.090 0.020 0.000 1.285 134 c CA -0.900 55.421 56.329 -0.013 0.000 1.593 134 c CB 1.321 43.805 42.510 -0.044 0.000 2.076 134 c HN 0.756 nan 8.230 nan 0.000 0.472 135 L N 2.274 123.518 121.223 0.034 0.000 2.305 135 L HA 0.730 5.121 4.340 0.086 0.000 0.284 135 L C -0.850 176.039 176.870 0.033 0.000 1.013 135 L CA 0.008 54.883 54.840 0.059 0.000 0.819 135 L CB 0.413 42.530 42.059 0.097 0.000 1.227 135 L HN 0.583 nan 8.230 nan 0.000 0.417 136 I N 4.258 124.831 120.570 0.006 0.000 2.441 136 I HA 0.647 4.869 4.170 0.086 0.000 0.295 136 I C -0.305 175.786 176.117 -0.044 0.000 0.994 136 I CA -0.342 60.952 61.300 -0.011 0.000 1.144 136 I CB 1.973 39.962 38.000 -0.018 0.000 1.314 136 I HN 0.742 nan 8.210 nan 0.000 0.445 137 S N 3.266 118.936 115.700 -0.052 0.000 2.579 137 S HA 1.004 5.526 4.470 0.086 0.000 0.272 137 S C -0.559 173.934 174.600 -0.178 0.000 1.141 137 S CA -0.661 57.437 58.200 -0.171 0.000 0.843 137 S CB 2.459 65.519 63.200 -0.234 0.000 1.122 137 S HN 1.151 nan 8.310 nan 0.000 0.468 138 G N -0.166 108.437 108.800 -0.329 0.000 2.313 138 G HA2 0.369 4.381 3.960 0.086 0.000 0.296 138 G HA3 0.369 4.381 3.960 0.086 0.000 0.296 138 G C -1.449 173.233 174.900 -0.364 0.000 1.356 138 G CA -0.780 44.143 45.100 -0.296 0.000 0.833 138 G HN 0.643 nan 8.290 nan 0.000 0.552 139 W N 1.278 122.542 121.300 -0.060 0.000 3.067 139 W HA 0.406 5.082 4.660 0.026 0.000 0.417 139 W C 1.052 177.599 176.519 0.047 0.000 1.029 139 W CA -0.086 57.184 57.345 -0.126 0.000 1.992 139 W CB 0.803 29.982 29.460 -0.467 0.000 1.122 139 W HN 0.803 nan 8.180 nan 0.000 0.681 140 G N 1.119 110.071 108.800 0.253 0.000 2.621 140 G HA2 -0.057 3.954 3.960 0.086 0.000 0.271 140 G HA3 -0.057 3.954 3.960 0.086 0.000 0.271 140 G C 0.066 174.935 174.900 -0.051 0.000 1.236 140 G CA -0.429 44.822 45.100 0.251 0.000 0.958 140 G HN -0.063 nan 8.290 nan 0.000 0.512 141 N N -0.733 117.762 118.700 -0.341 0.000 2.356 141 N HA -0.024 4.767 4.740 0.086 0.000 0.252 141 N C 1.503 176.859 175.510 -0.256 0.000 1.241 141 N CA 0.821 53.495 53.050 -0.627 0.000 0.861 141 N CB 0.920 39.115 38.487 -0.485 0.000 1.075 141 N HN 0.484 nan 8.380 nan 0.000 0.461 142 T N -1.099 113.321 114.554 -0.223 0.000 3.069 142 T HA 0.291 4.692 4.350 0.086 0.000 0.252 142 T C 0.149 174.802 174.700 -0.077 0.000 1.053 142 T CA 0.010 62.046 62.100 -0.108 0.000 0.964 142 T CB 0.253 69.076 68.868 -0.075 0.000 1.005 142 T HN 0.210 nan 8.240 nan 0.000 0.532 143 K N 1.775 122.119 120.400 -0.093 0.000 2.221 143 K HA 0.554 4.926 4.320 0.086 0.000 0.258 143 K C 0.981 177.560 176.600 -0.034 0.000 0.944 143 K CA -0.397 55.859 56.287 -0.052 0.000 0.823 143 K CB 1.878 34.351 32.500 -0.045 0.000 1.113 143 K HN 0.094 nan 8.250 nan 0.000 0.431 144 S N -0.486 115.206 115.700 -0.013 0.000 2.501 144 S HA -0.004 4.518 4.470 0.086 0.000 0.220 144 S C 1.471 176.075 174.600 0.007 0.000 0.997 144 S CA 0.758 58.959 58.200 0.002 0.000 0.919 144 S CB 0.223 63.428 63.200 0.008 0.000 0.778 144 S HN 0.369 nan 8.310 nan 0.000 0.523 145 S N 0.436 116.138 115.700 0.003 0.000 2.811 145 S HA 0.519 5.041 4.470 0.086 0.000 0.237 145 S C 1.244 175.850 174.600 0.010 0.000 1.038 145 S CA 0.323 58.528 58.200 0.009 0.000 0.881 145 S CB -0.376 62.829 63.200 0.008 0.000 0.815 145 S HN 0.663 nan 8.310 nan 0.000 0.582 146 G N 0.443 109.246 108.800 0.005 0.000 2.582 146 G HA2 0.484 4.496 3.960 0.086 0.000 0.232 146 G HA3 0.484 4.496 3.960 0.086 0.000 0.232 146 G C -1.014 173.888 174.900 0.003 0.000 1.458 146 G CA -0.009 45.097 45.100 0.010 0.000 1.062 146 G HN 0.392 nan 8.290 nan 0.000 0.566 147 T N -0.324 114.238 114.554 0.013 0.000 3.011 147 T HA 0.561 4.962 4.350 0.086 0.000 0.303 147 T C -0.981 173.726 174.700 0.012 0.000 0.997 147 T CA -0.270 61.836 62.100 0.009 0.000 1.007 147 T CB 1.413 70.352 68.868 0.118 0.000 1.017 147 T HN 0.586 nan 8.240 nan 0.000 0.443 148 S N 2.782 118.427 115.700 -0.093 0.000 2.668 148 S HA 0.592 5.113 4.470 0.086 0.000 0.277 148 S C -1.730 172.782 174.600 -0.146 0.000 1.170 148 S CA -0.604 57.581 58.200 -0.025 0.000 0.994 148 S CB 0.546 63.738 63.200 -0.014 0.000 1.051 148 S HN 0.562 nan 8.310 nan 0.000 0.484 149 Y N 4.911 125.244 120.300 0.054 0.000 2.328 149 Y HA 0.483 5.082 4.550 0.082 0.000 0.337 149 Y C -1.594 174.347 175.900 0.068 0.000 1.008 149 Y CA -1.485 56.657 58.100 0.071 0.000 1.129 149 Y CB 1.172 39.681 38.460 0.081 0.000 1.185 149 Y HN 0.518 nan 8.280 nan 0.000 0.476 150 P HA 0.158 nan 4.420 nan 0.000 0.278 150 P C -0.483 176.940 177.300 0.204 0.000 1.258 150 P CA -0.293 62.894 63.100 0.145 0.000 0.811 150 P CB 1.759 33.514 31.700 0.092 0.000 1.063 151 D N -0.581 119.917 120.400 0.164 0.000 2.277 151 D HA 0.028 4.719 4.640 0.086 0.000 0.209 151 D C 0.817 177.285 176.300 0.280 0.000 0.970 151 D CA 0.803 54.899 54.000 0.161 0.000 0.874 151 D CB 0.338 41.194 40.800 0.092 0.000 0.982 151 D HN 0.258 nan 8.370 nan 0.000 0.504 152 V N -0.167 119.891 119.914 0.241 0.000 2.973 152 V HA 0.409 4.580 4.120 0.086 0.000 0.314 152 V C 0.091 176.227 176.094 0.070 0.000 1.066 152 V CA -1.211 61.231 62.300 0.237 0.000 1.021 152 V CB 1.694 33.577 31.823 0.100 0.000 1.076 152 V HN -0.127 nan 8.190 nan 0.000 0.462 153 L N 3.108 124.247 121.223 -0.140 0.000 2.410 153 L HA 0.423 4.815 4.340 0.086 0.000 0.273 153 L C 0.181 176.774 176.870 -0.462 0.000 1.152 153 L CA 0.585 54.989 54.840 -0.728 0.000 0.855 153 L CB 0.003 41.586 42.059 -0.793 0.000 1.129 153 L HN 0.735 nan 8.230 nan 0.000 0.463 154 K N 4.024 124.129 120.400 -0.491 0.000 2.156 154 K HA 0.536 4.908 4.320 0.086 0.000 0.250 154 K C -1.106 175.229 176.600 -0.442 0.000 0.955 154 K CA -0.424 55.637 56.287 -0.376 0.000 0.855 154 K CB 1.717 34.071 32.500 -0.244 0.000 1.101 154 K HN 0.611 nan 8.250 nan 0.000 0.434 155 c N 1.702 119.945 118.600 -0.595 0.000 2.707 155 c HA 0.666 5.287 4.570 0.086 0.000 0.313 155 c C -1.077 172.696 174.090 -0.529 0.000 1.209 155 c CA -0.822 55.106 56.329 -0.669 0.000 1.635 155 c CB 1.404 43.263 42.510 -1.085 0.000 2.206 155 c HN 0.742 nan 8.230 nan 0.000 0.485 156 L N 2.729 123.852 121.223 -0.168 0.000 2.470 156 L HA 0.520 4.911 4.340 0.086 0.000 0.268 156 L C -0.897 176.076 176.870 0.172 0.000 0.964 156 L CA -0.171 54.719 54.840 0.084 0.000 0.839 156 L CB 1.132 43.240 42.059 0.083 0.000 1.276 156 L HN 0.617 nan 8.230 nan 0.000 0.403 157 K N 4.095 124.664 120.400 0.280 0.000 2.227 157 K HA 0.847 5.219 4.320 0.086 0.000 0.280 157 K C -0.845 175.898 176.600 0.238 0.000 1.041 157 K CA -0.285 56.128 56.287 0.210 0.000 0.905 157 K CB 1.474 34.085 32.500 0.186 0.000 1.068 157 K HN 0.727 nan 8.250 nan 0.000 0.470 158 A N 4.349 127.245 122.820 0.126 0.000 2.547 158 A HA 0.559 4.931 4.320 0.086 0.000 0.297 158 A C -2.807 174.715 177.584 -0.103 0.000 1.056 158 A CA -1.516 50.527 52.037 0.011 0.000 0.688 158 A CB 1.457 20.463 19.000 0.010 0.000 1.282 158 A HN 0.437 nan 8.150 nan 0.000 0.400 159 P HA 0.456 nan 4.420 nan 0.000 0.286 159 P C -0.454 176.772 177.300 -0.123 0.000 1.261 159 P CA -0.235 62.773 63.100 -0.154 0.000 0.821 159 P CB 0.794 32.393 31.700 -0.169 0.000 1.013 160 I N 2.568 123.090 120.570 -0.081 0.000 2.618 160 I HA 0.043 4.265 4.170 0.086 0.000 0.284 160 I C 0.928 177.030 176.117 -0.025 0.000 1.146 160 I CA -0.026 61.254 61.300 -0.033 0.000 1.425 160 I CB -0.007 37.892 38.000 -0.169 0.000 1.383 160 I HN 0.139 nan 8.210 nan 0.000 0.562 161 L N 5.335 126.582 121.223 0.041 0.000 2.399 161 L HA 0.299 4.691 4.340 0.086 0.000 0.265 161 L C 0.699 177.591 176.870 0.037 0.000 1.089 161 L CA -0.622 54.232 54.840 0.024 0.000 0.802 161 L CB 1.350 43.431 42.059 0.036 0.000 1.180 161 L HN 0.684 nan 8.230 nan 0.000 0.454 162 S N -0.768 114.944 115.700 0.020 0.000 2.568 162 S HA -0.004 4.518 4.470 0.086 0.000 0.282 162 S C 0.482 175.111 174.600 0.047 0.000 1.338 162 S CA -0.663 57.550 58.200 0.022 0.000 1.045 162 S CB 0.837 64.044 63.200 0.013 0.000 0.873 162 S HN 0.577 nan 8.310 nan 0.000 0.516 163 D N 1.914 122.343 120.400 0.049 0.000 2.149 163 D HA -0.119 4.573 4.640 0.086 0.000 0.198 163 D C 2.293 178.630 176.300 0.060 0.000 0.990 163 D CA 1.860 55.900 54.000 0.067 0.000 0.839 163 D CB -0.658 40.177 40.800 0.058 0.000 0.948 163 D HN 0.764 nan 8.370 nan 0.000 0.460 164 S N 0.301 116.026 115.700 0.043 0.000 2.368 164 S HA -0.175 4.347 4.470 0.086 0.000 0.225 164 S C 2.119 176.742 174.600 0.038 0.000 1.030 164 S CA 1.661 59.883 58.200 0.037 0.000 0.999 164 S CB -0.561 62.654 63.200 0.025 0.000 0.844 164 S HN 0.298 nan 8.310 nan 0.000 0.459 165 S N 0.639 116.360 115.700 0.035 0.000 2.402 165 S HA -0.105 4.416 4.470 0.086 0.000 0.229 165 S C 2.134 176.759 174.600 0.043 0.000 1.021 165 S CA 0.756 58.972 58.200 0.028 0.000 0.974 165 S CB -1.341 61.870 63.200 0.019 0.000 0.800 165 S HN 0.682 nan 8.310 nan 0.000 0.484 166 c N 2.175 120.819 118.600 0.072 0.000 2.436 166 c HA 0.028 4.649 4.570 0.086 0.000 0.277 166 c C 2.744 176.924 174.090 0.150 0.000 1.241 166 c CA 1.329 57.729 56.329 0.118 0.000 1.721 166 c CB -1.224 41.360 42.510 0.123 0.000 2.043 166 c HN 0.672 nan 8.230 nan 0.000 0.472 167 K N 0.440 120.910 120.400 0.118 0.000 2.097 167 K HA -0.100 4.271 4.320 0.086 0.000 0.206 167 K C 2.241 178.897 176.600 0.095 0.000 1.049 167 K CA 1.777 58.137 56.287 0.121 0.000 0.933 167 K CB -0.237 32.317 32.500 0.090 0.000 0.717 167 K HN 0.436 nan 8.250 nan 0.000 0.442 168 S N 0.777 116.509 115.700 0.054 0.000 2.382 168 S HA -0.125 4.397 4.470 0.086 0.000 0.228 168 S C 2.072 176.661 174.600 -0.019 0.000 1.027 168 S CA 1.169 59.382 58.200 0.020 0.000 0.991 168 S CB -0.150 63.055 63.200 0.008 0.000 0.823 168 S HN 0.435 nan 8.310 nan 0.000 0.469 169 A N 0.024 122.812 122.820 -0.054 0.000 1.930 169 A HA 0.036 4.408 4.320 0.086 0.000 0.217 169 A C 0.425 177.782 177.584 -0.378 0.000 1.175 169 A CA 0.991 52.878 52.037 -0.249 0.000 0.627 169 A CB -0.295 18.511 19.000 -0.323 0.000 0.815 169 A HN 0.535 nan 8.150 nan 0.000 0.443 170 Y N -0.411 119.924 120.300 0.058 0.000 2.658 170 Y HA 0.341 4.943 4.550 0.086 0.000 0.362 170 Y C -2.704 173.263 175.900 0.111 0.000 1.017 170 Y CA -3.229 54.941 58.100 0.116 0.000 1.134 170 Y CB 0.403 38.979 38.460 0.193 0.000 1.144 170 Y HN 0.101 nan 8.280 nan 0.000 0.655 171 P HA 0.068 nan 4.420 nan 0.000 0.262 171 P C 1.037 178.414 177.300 0.128 0.000 1.182 171 P CA 1.447 64.620 63.100 0.120 0.000 0.761 171 P CB 0.768 32.511 31.700 0.072 0.000 0.795 172 G N 2.930 111.793 108.800 0.104 0.000 2.162 172 G HA2 -0.314 3.698 3.960 0.086 0.000 0.260 172 G HA3 -0.314 3.698 3.960 0.086 0.000 0.260 172 G C 0.632 175.581 174.900 0.082 0.000 0.976 172 G CA 0.406 45.552 45.100 0.076 0.000 0.655 172 G HN 0.583 nan 8.290 nan 0.000 0.533 173 Q N -1.044 118.843 119.800 0.146 0.000 2.245 173 Q HA 0.362 4.754 4.340 0.086 0.000 0.250 173 Q C 0.660 176.799 176.000 0.233 0.000 0.830 173 Q CA -0.170 55.726 55.803 0.156 0.000 0.950 173 Q CB 1.128 30.007 28.738 0.234 0.000 1.124 173 Q HN 0.488 nan 8.270 nan 0.000 0.502 174 I N 2.867 123.570 120.570 0.222 0.000 2.312 174 I HA 0.158 4.379 4.170 0.086 0.000 0.291 174 I C 0.803 177.002 176.117 0.137 0.000 1.031 174 I CA 0.116 61.535 61.300 0.199 0.000 1.293 174 I CB 0.499 38.599 38.000 0.168 0.000 1.403 174 I HN 0.093 nan 8.210 nan 0.000 0.484 175 T N 1.588 116.222 114.554 0.132 0.000 2.884 175 T HA 0.232 4.634 4.350 0.086 0.000 0.277 175 T C 1.232 175.988 174.700 0.094 0.000 0.976 175 T CA -0.219 61.937 62.100 0.093 0.000 0.956 175 T CB 1.208 70.123 68.868 0.078 0.000 1.113 175 T HN 0.569 nan 8.240 nan 0.000 0.554 176 S N 0.064 115.804 115.700 0.067 0.000 2.595 176 S HA -0.034 4.488 4.470 0.086 0.000 0.235 176 S C 0.943 175.587 174.600 0.073 0.000 0.974 176 S CA 0.088 58.323 58.200 0.059 0.000 0.942 176 S CB -0.648 62.568 63.200 0.025 0.000 0.766 176 S HN 0.696 nan 8.310 nan 0.000 0.536 177 N N 0.709 119.469 118.700 0.100 0.000 2.235 177 N HA 0.367 5.159 4.740 0.086 0.000 0.209 177 N C -0.441 175.198 175.510 0.214 0.000 1.122 177 N CA 0.228 53.371 53.050 0.155 0.000 0.845 177 N CB 0.344 38.944 38.487 0.189 0.000 1.004 177 N HN 0.513 nan 8.380 nan 0.000 0.499 178 M N 0.359 120.068 119.600 0.182 0.000 2.518 178 M HA 0.463 4.994 4.480 0.086 0.000 0.300 178 M C -1.202 175.224 176.300 0.209 0.000 1.175 178 M CA -1.032 54.351 55.300 0.137 0.000 0.890 178 M CB 2.502 35.165 32.600 0.104 0.000 1.710 178 M HN -0.049 nan 8.290 nan 0.000 0.453 179 F N -0.844 119.147 119.950 0.070 0.000 2.613 179 F HA 0.836 5.413 4.527 0.082 0.000 0.314 179 F C -1.375 174.467 175.800 0.070 0.000 1.075 179 F CA -1.232 56.804 58.000 0.060 0.000 0.945 179 F CB 0.820 39.856 39.000 0.061 0.000 1.310 179 F HN 0.467 nan 8.300 nan 0.000 0.467 180 c N 2.349 121.097 118.600 0.246 0.000 2.370 180 c HA 0.943 5.564 4.570 0.086 0.000 0.354 180 c C 0.285 174.578 174.090 0.338 0.000 1.218 180 c CA 0.034 56.464 56.329 0.167 0.000 2.154 180 c CB 0.290 42.870 42.510 0.117 0.000 2.391 180 c HN 1.062 nan 8.230 nan 0.000 0.540 181 A N 2.047 125.056 122.820 0.315 0.000 2.539 181 A HA 0.987 5.359 4.320 0.086 0.000 0.296 181 A C -0.027 177.620 177.584 0.105 0.000 1.073 181 A CA 0.382 52.525 52.037 0.177 0.000 0.700 181 A CB 1.314 20.357 19.000 0.072 0.000 1.296 181 A HN 2.053 nan 8.150 nan 0.000 0.405 182 G N -0.421 108.313 108.800 -0.111 0.000 2.217 182 G HA2 0.315 4.327 3.960 0.086 0.000 0.173 182 G HA3 0.315 4.327 3.960 0.086 0.000 0.173 182 G C -1.638 172.940 174.900 -0.537 0.000 1.324 182 G CA -0.204 44.780 45.100 -0.194 0.000 1.225 182 G HN 1.323 nan 8.290 nan 0.000 0.494 183 Y N 0.396 120.731 120.300 0.059 0.000 2.332 183 Y HA 0.545 5.145 4.550 0.084 0.000 0.325 183 Y C 1.238 177.155 175.900 0.028 0.000 1.054 183 Y CA -0.777 57.346 58.100 0.039 0.000 1.119 183 Y CB 1.751 40.231 38.460 0.034 0.000 1.168 183 Y HN 0.428 nan 8.280 nan 0.000 0.439 184 L N 2.096 123.393 121.223 0.123 0.000 2.275 184 L HA -0.145 4.246 4.340 0.086 0.000 0.215 184 L C 2.244 179.155 176.870 0.069 0.000 1.119 184 L CA 1.174 56.054 54.840 0.067 0.000 0.790 184 L CB -0.044 42.034 42.059 0.031 0.000 0.919 184 L HN 0.726 nan 8.230 nan 0.000 0.443 185 E N 1.037 121.297 120.200 0.101 0.000 2.338 185 E HA 0.007 4.408 4.350 0.086 0.000 0.197 185 E C 1.049 177.682 176.600 0.056 0.000 1.007 185 E CA 0.837 57.277 56.400 0.066 0.000 0.849 185 E CB -0.100 29.636 29.700 0.060 0.000 0.774 185 E HN 0.349 nan 8.360 nan 0.000 0.506 186 G N -0.241 108.610 108.800 0.086 0.000 2.728 186 G HA2 0.003 4.014 3.960 0.086 0.000 0.294 186 G HA3 0.003 4.014 3.960 0.086 0.000 0.294 186 G C 0.725 175.651 174.900 0.043 0.000 1.342 186 G CA 0.560 45.700 45.100 0.067 0.000 0.866 186 G HN 1.002 nan 8.290 nan 0.000 0.534 187 G N -1.542 107.276 108.800 0.030 0.000 2.268 187 G HA2 -0.154 3.857 3.960 0.086 0.000 0.240 187 G HA3 -0.154 3.857 3.960 0.086 0.000 0.240 187 G C 0.255 175.153 174.900 -0.003 0.000 1.010 187 G CA 1.528 46.627 45.100 -0.001 0.000 0.618 187 G HN 1.452 nan 8.290 nan 0.000 0.516 188 K N 0.548 120.969 120.400 0.034 0.000 2.578 188 K HA 0.614 4.986 4.320 0.086 0.000 0.250 188 K C -1.605 175.106 176.600 0.185 0.000 0.955 188 K CA -0.723 55.605 56.287 0.068 0.000 0.825 188 K CB 2.214 34.679 32.500 -0.058 0.000 1.151 188 K HN 0.156 nan 8.250 nan 0.000 0.432 189 D N 0.436 120.919 120.400 0.139 0.000 2.710 189 D HA 0.149 4.840 4.640 0.086 0.000 0.276 189 D C -0.844 175.526 176.300 0.117 0.000 1.267 189 D CA -0.318 53.770 54.000 0.148 0.000 0.772 189 D CB 1.655 42.522 40.800 0.111 0.000 1.299 189 D HN 0.391 nan 8.370 nan 0.000 0.421 190 S N -0.302 115.484 115.700 0.143 0.000 2.655 190 S HA 0.741 5.262 4.470 0.086 0.000 0.265 190 S C 0.158 174.800 174.600 0.071 0.000 1.240 190 S CA -0.405 57.864 58.200 0.115 0.000 0.986 190 S CB 1.374 64.683 63.200 0.182 0.000 0.985 190 S HN 0.708 nan 8.310 nan 0.000 0.562 191 c N -0.649 117.995 118.600 0.073 0.000 3.314 191 c HA 0.507 5.129 4.570 0.086 0.000 0.344 191 c C -1.310 172.849 174.090 0.114 0.000 1.461 191 c CA -0.509 55.859 56.329 0.065 0.000 1.249 191 c CB 0.773 43.297 42.510 0.024 0.000 1.632 191 c HN 1.020 nan 8.230 nan 0.000 0.452 192 Q N 0.766 120.644 119.800 0.129 0.000 2.368 192 Q HA 0.380 4.771 4.340 0.086 0.000 0.331 192 Q C 1.087 177.273 176.000 0.310 0.000 1.086 192 Q CA 2.432 58.361 55.803 0.210 0.000 1.031 192 Q CB 0.051 28.922 28.738 0.221 0.000 1.125 192 Q HN 1.609 nan 8.270 nan 0.000 0.389 193 G N 2.646 111.655 108.800 0.347 0.000 2.258 193 G HA2 -0.255 3.757 3.960 0.086 0.000 0.233 193 G HA3 -0.255 3.757 3.960 0.086 0.000 0.233 193 G C 0.535 175.691 174.900 0.427 0.000 1.006 193 G CA 0.188 45.559 45.100 0.451 0.000 0.620 193 G HN 0.649 nan 8.290 nan 0.000 0.511 194 D N 1.120 121.696 120.400 0.294 0.000 2.348 194 D HA 0.188 4.880 4.640 0.086 0.000 0.211 194 D C 1.354 177.778 176.300 0.207 0.000 0.998 194 D CA 0.728 54.869 54.000 0.235 0.000 0.873 194 D CB 0.046 40.944 40.800 0.162 0.000 0.925 194 D HN 0.363 nan 8.370 nan 0.000 0.524 195 S N -0.264 115.567 115.700 0.217 0.000 2.715 195 S HA 0.195 4.717 4.470 0.086 0.000 0.318 195 S C 1.592 176.233 174.600 0.069 0.000 1.242 195 S CA 0.966 59.286 58.200 0.200 0.000 1.044 195 S CB 0.565 63.949 63.200 0.306 0.000 0.760 195 S HN 0.510 nan 8.310 nan 0.000 0.501 196 G N 2.323 111.146 108.800 0.039 0.000 2.225 196 G HA2 -0.205 3.807 3.960 0.086 0.000 0.254 196 G HA3 -0.205 3.807 3.960 0.086 0.000 0.254 196 G C 0.440 175.383 174.900 0.071 0.000 0.988 196 G CA 0.091 45.190 45.100 -0.003 0.000 0.625 196 G HN 1.141 nan 8.290 nan 0.000 0.527 197 G N 0.571 109.441 108.800 0.116 0.000 2.621 197 G HA2 0.635 4.647 3.960 0.086 0.000 0.271 197 G HA3 0.635 4.647 3.960 0.086 0.000 0.271 197 G C -2.034 172.954 174.900 0.146 0.000 1.236 197 G CA -0.361 44.821 45.100 0.136 0.000 0.958 197 G HN 0.330 nan 8.290 nan 0.000 0.512 198 P HA 0.339 nan 4.420 nan 0.000 0.282 198 P C -0.825 176.534 177.300 0.099 0.000 1.249 198 P CA -0.413 62.778 63.100 0.153 0.000 0.806 198 P CB 1.852 33.718 31.700 0.277 0.000 0.984 199 V N 3.431 123.378 119.914 0.055 0.000 2.376 199 V HA 0.245 4.417 4.120 0.086 0.000 0.287 199 V C 0.147 176.246 176.094 0.009 0.000 1.015 199 V CA -0.642 61.650 62.300 -0.014 0.000 0.834 199 V CB 1.819 33.581 31.823 -0.103 0.000 1.001 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.181 124.096 119.914 0.001 0.000 2.448 200 V HA 0.502 4.674 4.120 0.086 0.000 0.295 200 V C -0.340 175.738 176.094 -0.027 0.000 1.025 200 V CA -0.318 61.955 62.300 -0.045 0.000 0.859 200 V CB 1.823 33.589 31.823 -0.094 0.000 0.988 200 V HN 0.990 nan 8.190 nan 0.000 0.431 201 c N 2.687 121.258 118.600 -0.048 0.000 2.397 201 c HA 0.507 5.129 4.570 0.086 0.000 0.325 201 c C 0.850 174.913 174.090 -0.044 0.000 1.201 201 c CA -0.885 55.417 56.329 -0.046 0.000 1.377 201 c CB 0.429 42.894 42.510 -0.075 0.000 2.038 201 c HN 1.012 nan 8.230 nan 0.000 0.457 202 S N 1.376 117.060 115.700 -0.027 0.000 3.549 202 S HA -0.117 4.405 4.470 0.086 0.000 0.366 202 S C 1.240 175.824 174.600 -0.027 0.000 1.012 202 S CA 1.583 59.770 58.200 -0.022 0.000 1.141 202 S CB -1.506 61.677 63.200 -0.028 0.000 0.910 202 S HN 2.466 nan 8.310 nan 0.000 0.471 203 G N -0.642 108.141 108.800 -0.030 0.000 2.148 203 G HA2 -0.308 3.704 3.960 0.086 0.000 0.254 203 G HA3 -0.308 3.704 3.960 0.086 0.000 0.254 203 G C -0.211 174.639 174.900 -0.083 0.000 0.981 203 G CA 0.655 45.728 45.100 -0.045 0.000 0.670 203 G HN 0.572 nan 8.290 nan 0.000 0.528 204 K N -0.452 119.895 120.400 -0.087 0.000 2.316 204 K HA 0.595 4.966 4.320 0.086 0.000 0.251 204 K C -0.385 176.153 176.600 -0.104 0.000 0.934 204 K CA -1.376 54.858 56.287 -0.088 0.000 0.802 204 K CB 2.220 34.686 32.500 -0.056 0.000 1.171 204 K HN 0.225 nan 8.250 nan 0.000 0.426 205 L N 3.740 124.902 121.223 -0.102 0.000 2.433 205 L HA 0.056 4.447 4.340 0.086 0.000 0.284 205 L C 0.929 177.809 176.870 0.015 0.000 1.120 205 L CA 0.728 55.527 54.840 -0.067 0.000 0.879 205 L CB 0.192 42.214 42.059 -0.061 0.000 1.232 205 L HN 0.427 nan 8.230 nan 0.000 0.454 206 Q N 3.501 123.323 119.800 0.035 0.000 2.391 206 Q HA 0.372 4.763 4.340 0.086 0.000 0.211 206 Q C 0.578 176.755 176.000 0.296 0.000 0.908 206 Q CA 0.634 56.487 55.803 0.083 0.000 0.920 206 Q CB 1.059 29.765 28.738 -0.053 0.000 1.056 206 Q HN 0.768 nan 8.270 nan 0.000 0.523 207 G N 0.145 109.123 108.800 0.298 0.000 2.672 207 G HA2 0.681 4.692 3.960 0.086 0.000 0.292 207 G HA3 0.681 4.692 3.960 0.086 0.000 0.292 207 G C -1.338 173.674 174.900 0.187 0.000 1.375 207 G CA -0.554 44.751 45.100 0.341 0.000 0.890 207 G HN 0.015 nan 8.290 nan 0.000 0.476 208 I N 0.509 121.190 120.570 0.185 0.000 2.498 208 I HA 0.259 4.481 4.170 0.086 0.000 0.290 208 I C -0.043 176.224 176.117 0.250 0.000 1.032 208 I CA -1.101 60.304 61.300 0.174 0.000 1.073 208 I CB 2.501 40.566 38.000 0.108 0.000 1.251 208 I HN 0.156 nan 8.210 nan 0.000 0.426 209 V N 4.966 125.043 119.914 0.273 0.000 2.458 209 V HA -0.024 4.147 4.120 0.086 0.000 0.287 209 V C 0.822 176.983 176.094 0.112 0.000 1.009 209 V CA 0.779 63.206 62.300 0.212 0.000 1.091 209 V CB 0.643 32.597 31.823 0.217 0.000 0.960 209 V HN 0.975 nan 8.190 nan 0.000 0.476 210 S N 5.199 120.856 115.700 -0.072 0.000 3.066 210 S HA 0.350 4.871 4.470 0.086 0.000 0.235 210 S C -0.017 174.659 174.600 0.127 0.000 0.995 210 S CA 0.040 58.316 58.200 0.128 0.000 0.835 210 S CB 0.542 63.803 63.200 0.102 0.000 0.814 210 S HN 0.881 nan 8.310 nan 0.000 0.594 211 W N -0.201 120.920 121.300 -0.298 0.000 2.937 211 W HA 0.618 5.328 4.660 0.084 0.000 0.360 211 W C -0.633 175.696 176.519 -0.317 0.000 1.215 211 W CA -0.513 56.660 57.345 -0.287 0.000 1.183 211 W CB 0.330 29.620 29.460 -0.282 0.000 1.458 211 W HN 0.574 nan 8.180 nan 0.000 0.574 212 G N 0.053 108.896 108.800 0.070 0.000 2.466 212 G HA2 0.391 4.402 3.960 0.086 0.000 0.291 212 G HA3 0.391 4.402 3.960 0.086 0.000 0.291 212 G C -1.961 173.082 174.900 0.238 0.000 1.460 212 G CA -0.513 44.562 45.100 -0.043 0.000 0.791 212 G HN 0.696 nan 8.290 nan 0.000 0.505 213 S N 0.376 116.280 115.700 0.341 0.000 2.399 213 S HA 0.568 5.090 4.470 0.086 0.000 0.301 213 S C 1.224 175.922 174.600 0.163 0.000 1.093 213 S CA 1.414 59.784 58.200 0.284 0.000 1.077 213 S CB -0.416 62.990 63.200 0.344 0.000 0.980 213 S HN 2.534 nan 8.310 nan 0.000 0.494 214 G N 3.980 112.852 108.800 0.119 0.000 2.575 214 G HA2 -0.237 3.775 3.960 0.086 0.000 0.267 214 G HA3 -0.237 3.775 3.960 0.086 0.000 0.267 214 G C -0.304 174.640 174.900 0.075 0.000 1.264 214 G CA -0.009 45.141 45.100 0.083 0.000 0.935 214 G HN 1.232 nan 8.290 nan 0.000 0.568 215 c N -0.662 117.972 118.600 0.057 0.000 2.608 215 c HA 0.839 5.461 4.570 0.086 0.000 0.325 215 c C 1.093 175.212 174.090 0.047 0.000 1.147 215 c CA 0.758 57.117 56.329 0.050 0.000 1.359 215 c CB 0.571 43.102 42.510 0.036 0.000 1.912 215 c HN 2.702 nan 8.230 nan 0.000 0.466 216 A N 1.961 124.816 122.820 0.058 0.000 2.860 216 A HA -0.172 4.199 4.320 0.086 0.000 0.267 216 A C 0.246 177.859 177.584 0.049 0.000 1.421 216 A CA 0.967 53.040 52.037 0.060 0.000 0.831 216 A CB -1.548 17.478 19.000 0.044 0.000 1.041 216 A HN 0.851 nan 8.150 nan 0.000 0.623 217 Q N 0.030 119.859 119.800 0.048 0.000 2.299 217 Q HA 0.318 4.709 4.340 0.086 0.000 0.246 217 Q C 0.425 176.440 176.000 0.025 0.000 0.935 217 Q CA -0.214 55.609 55.803 0.033 0.000 0.887 217 Q CB 0.800 29.558 28.738 0.034 0.000 1.223 217 Q HN 0.606 nan 8.270 nan 0.000 0.439 218 K N 1.685 122.093 120.400 0.014 0.000 2.484 218 K HA -0.132 4.240 4.320 0.086 0.000 0.280 218 K C -0.289 176.299 176.600 -0.020 0.000 1.013 218 K CA 0.666 56.957 56.287 0.007 0.000 1.029 218 K CB -0.021 32.481 32.500 0.004 0.000 0.902 218 K HN 0.671 nan 8.250 nan 0.000 0.481 219 N N 1.800 120.484 118.700 -0.026 0.000 2.828 219 N HA -0.163 4.629 4.740 0.086 0.000 0.248 219 N C -1.224 174.183 175.510 -0.170 0.000 1.044 219 N CA 0.818 53.821 53.050 -0.078 0.000 0.851 219 N CB -0.289 38.151 38.487 -0.079 0.000 1.136 219 N HN 0.503 nan 8.380 nan 0.000 0.572 220 K N 0.047 120.380 120.400 -0.111 0.000 2.762 220 K HA 0.291 4.663 4.320 0.086 0.000 0.180 220 K C -2.559 174.075 176.600 0.056 0.000 1.067 220 K CA -1.246 54.960 56.287 -0.136 0.000 0.973 220 K CB 1.370 33.846 32.500 -0.040 0.000 1.290 220 K HN 0.146 nan 8.250 nan 0.000 0.604 221 P HA 0.076 nan 4.420 nan 0.000 0.274 221 P C 0.444 177.788 177.300 0.073 0.000 1.256 221 P CA -0.215 62.947 63.100 0.104 0.000 0.795 221 P CB 0.758 32.511 31.700 0.088 0.000 1.038 222 G N -0.264 108.544 108.800 0.014 0.000 2.441 222 G HA2 0.378 4.390 3.960 0.086 0.000 0.243 222 G HA3 0.378 4.390 3.960 0.086 0.000 0.243 222 G C -0.491 174.051 174.900 -0.597 0.000 1.281 222 G CA -0.300 44.628 45.100 -0.286 0.000 0.854 222 G HN 0.331 nan 8.290 nan 0.000 0.560 223 V N 2.164 121.405 119.914 -1.122 0.000 2.513 223 V HA 0.486 4.657 4.120 0.086 0.000 0.299 223 V C -0.921 174.390 176.094 -1.305 0.000 1.035 223 V CA -0.651 60.923 62.300 -1.210 0.000 0.889 223 V CB 1.060 31.732 31.823 -1.918 0.000 0.988 223 V HN 0.637 nan 8.190 nan 0.000 0.440 224 Y N 0.638 120.518 120.300 -0.699 0.000 2.462 224 Y HA 0.475 5.075 4.550 0.084 0.000 0.346 224 Y C 0.742 176.346 175.900 -0.492 0.000 0.976 224 Y CA -0.852 56.848 58.100 -0.667 0.000 1.044 224 Y CB 1.954 39.749 38.460 -1.108 0.000 1.230 224 Y HN 0.554 nan 8.280 nan 0.000 0.455 225 T N 2.708 117.231 114.554 -0.051 0.000 2.888 225 T HA 0.050 4.451 4.350 0.086 0.000 0.301 225 T C 0.062 174.899 174.700 0.229 0.000 1.001 225 T CA -0.410 61.741 62.100 0.086 0.000 1.147 225 T CB 0.161 69.065 68.868 0.060 0.000 0.931 225 T HN 0.395 nan 8.240 nan 0.000 0.541 226 K N 3.888 124.514 120.400 0.377 0.000 2.183 226 K HA 0.222 4.593 4.320 0.086 0.000 0.272 226 K C 1.009 177.874 176.600 0.442 0.000 1.113 226 K CA -0.333 56.254 56.287 0.501 0.000 0.949 226 K CB -0.130 32.615 32.500 0.410 0.000 1.365 226 K HN 0.388 nan 8.250 nan 0.000 0.420 227 V N 3.331 123.484 119.914 0.400 0.000 2.490 227 V HA -0.349 3.823 4.120 0.086 0.000 0.250 227 V C 2.348 178.617 176.094 0.291 0.000 1.061 227 V CA 1.879 64.403 62.300 0.373 0.000 1.064 227 V CB -0.968 31.000 31.823 0.243 0.000 0.670 227 V HN 1.010 nan 8.190 nan 0.000 0.461 228 c N 0.641 119.341 118.600 0.167 0.000 2.410 228 c HA -0.129 4.493 4.570 0.086 0.000 0.281 228 c C 2.356 176.462 174.090 0.027 0.000 1.318 228 c CA 0.768 57.143 56.329 0.077 0.000 1.776 228 c CB -1.700 40.824 42.510 0.023 0.000 1.942 228 c HN 0.577 nan 8.230 nan 0.000 0.508 229 N N 0.422 119.093 118.700 -0.048 0.000 2.453 229 N HA -0.026 4.765 4.740 0.086 0.000 0.183 229 N C 0.856 176.113 175.510 -0.421 0.000 1.041 229 N CA 1.224 54.091 53.050 -0.304 0.000 0.900 229 N CB -0.454 37.703 38.487 -0.549 0.000 0.961 229 N HN 0.781 nan 8.380 nan 0.000 0.443 230 Y N -1.155 119.229 120.300 0.140 0.000 2.481 230 Y HA 0.264 4.866 4.550 0.087 0.000 0.247 230 Y C 1.822 177.884 175.900 0.269 0.000 1.151 230 Y CA -0.294 57.958 58.100 0.253 0.000 1.238 230 Y CB 0.194 38.837 38.460 0.304 0.000 1.179 230 Y HN -0.202 nan 8.280 nan 0.000 0.524 231 V N -0.735 119.321 119.914 0.236 0.000 2.343 231 V HA -0.308 3.864 4.120 0.086 0.000 0.247 231 V C 2.473 178.636 176.094 0.115 0.000 1.051 231 V CA 2.322 64.711 62.300 0.149 0.000 1.036 231 V CB -0.660 31.211 31.823 0.079 0.000 0.654 231 V HN 0.474 nan 8.190 nan 0.000 0.451 232 S N -1.212 114.561 115.700 0.122 0.000 2.359 232 S HA -0.297 4.224 4.470 0.086 0.000 0.224 232 S C 1.691 176.371 174.600 0.132 0.000 1.035 232 S CA 2.224 60.482 58.200 0.097 0.000 1.018 232 S CB -0.519 62.736 63.200 0.092 0.000 0.876 232 S HN 0.741 nan 8.310 nan 0.000 0.448 233 W N 1.730 123.064 121.300 0.057 0.000 2.358 233 W HA -0.042 4.669 4.660 0.085 0.000 0.303 233 W C 1.762 178.282 176.519 0.001 0.000 1.208 233 W CA 1.472 58.850 57.345 0.056 0.000 1.274 233 W CB -0.562 29.000 29.460 0.171 0.000 1.138 233 W HN 0.324 nan 8.180 nan 0.000 0.515 234 I N 0.921 121.435 120.570 -0.094 0.000 2.142 234 I HA -0.357 3.865 4.170 0.086 0.000 0.240 234 I C 2.465 178.317 176.117 -0.442 0.000 1.078 234 I CA 1.875 62.922 61.300 -0.421 0.000 1.343 234 I CB -0.638 37.292 38.000 -0.118 0.000 1.046 234 I HN -0.064 nan 8.210 nan 0.000 0.405 235 K N 0.476 120.735 120.400 -0.236 0.000 2.057 235 K HA -0.256 4.115 4.320 0.086 0.000 0.207 235 K C 2.132 178.582 176.600 -0.251 0.000 1.049 235 K CA 1.900 58.056 56.287 -0.217 0.000 0.931 235 K CB -0.218 32.216 32.500 -0.110 0.000 0.714 235 K HN 0.424 nan 8.250 nan 0.000 0.440 236 Q N 0.339 120.008 119.800 -0.219 0.000 2.123 236 Q HA -0.060 4.332 4.340 0.086 0.000 0.199 236 Q C 1.733 177.565 176.000 -0.281 0.000 0.966 236 Q CA 1.902 57.593 55.803 -0.187 0.000 0.845 236 Q CB -0.645 28.037 28.738 -0.095 0.000 0.907 236 Q HN -0.004 nan 8.270 nan 0.000 0.439 237 T N 1.237 115.504 114.554 -0.479 0.000 2.708 237 T HA -0.035 4.367 4.350 0.086 0.000 0.266 237 T C 1.778 176.128 174.700 -0.583 0.000 1.037 237 T CA 1.476 63.233 62.100 -0.573 0.000 1.146 237 T CB -0.280 68.007 68.868 -0.968 0.000 0.865 237 T HN 0.261 nan 8.240 nan 0.000 0.435 238 I N 1.391 121.499 120.570 -0.769 0.000 2.208 238 I HA -0.194 4.027 4.170 0.086 0.000 0.245 238 I C 2.859 178.771 176.117 -0.343 0.000 1.097 238 I CA 1.087 61.874 61.300 -0.854 0.000 1.363 238 I CB -0.446 37.010 38.000 -0.907 0.000 1.051 238 I HN 0.193 nan 8.210 nan 0.000 0.413 239 A N -0.679 121.989 122.820 -0.253 0.000 2.070 239 A HA -0.137 4.234 4.320 0.086 0.000 0.220 239 A C 2.218 179.762 177.584 -0.066 0.000 1.159 239 A CA 1.896 53.859 52.037 -0.122 0.000 0.656 239 A CB -0.298 18.638 19.000 -0.106 0.000 0.800 239 A HN 0.390 nan 8.150 nan 0.000 0.453 240 S N -0.602 115.051 115.700 -0.079 0.000 2.629 240 S HA 0.228 4.749 4.470 0.086 0.000 0.236 240 S C 0.195 174.810 174.600 0.025 0.000 1.010 240 S CA -0.608 57.577 58.200 -0.025 0.000 0.981 240 S CB 0.008 63.186 63.200 -0.036 0.000 0.919 240 S HN 0.582 nan 8.310 nan 0.000 0.514 241 N N 0.000 118.746 118.700 0.076 0.000 1.763 241 N HA 0.000 4.791 4.740 0.086 0.000 0.220 241 N CA 0.000 53.178 53.050 0.213 0.000 0.885 241 N CB 0.000 38.662 38.487 0.292 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667