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 2o9q_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 0.000 176.121 176.117 0.007 0.000 1.063 19 I CA 0.000 61.308 61.300 0.014 0.000 1.566 19 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 20 V N 4.239 124.168 119.914 0.025 0.000 2.439 20 V HA 0.670 4.935 4.120 0.242 0.000 0.282 20 V C 1.167 177.275 176.094 0.022 0.000 1.039 20 V CA 0.591 62.901 62.300 0.017 0.000 0.913 20 V CB 1.282 33.119 31.823 0.023 0.000 0.983 20 V HN 1.139 nan 8.190 nan 0.000 0.460 21 G N 3.554 112.360 108.800 0.010 0.000 2.160 21 G HA2 -0.155 3.951 3.960 0.242 0.000 0.251 21 G HA3 -0.155 3.951 3.960 0.242 0.000 0.251 21 G C 0.486 175.406 174.900 0.034 0.000 1.008 21 G CA 0.243 45.348 45.100 0.008 0.000 0.724 21 G HN 1.286 nan 8.290 nan 0.000 0.514 22 G N -0.724 108.095 108.800 0.031 0.000 2.641 22 G HA2 0.871 4.976 3.960 0.242 0.000 0.239 22 G HA3 0.871 4.976 3.960 0.242 0.000 0.239 22 G C -0.332 174.633 174.900 0.109 0.000 1.402 22 G CA -0.403 44.723 45.100 0.043 0.000 1.046 22 G HN 1.383 nan 8.290 nan 0.000 0.565 23 Y N -3.455 116.828 120.300 -0.027 0.000 2.615 23 Y HA 0.649 5.345 4.550 0.243 0.000 0.341 23 Y C -0.201 175.675 175.900 -0.040 0.000 1.089 23 Y CA -1.333 56.750 58.100 -0.029 0.000 1.049 23 Y CB 0.614 39.059 38.460 -0.024 0.000 1.296 23 Y HN 0.430 nan 8.280 nan 0.000 0.470 24 T N 1.765 116.363 114.554 0.074 0.000 2.784 24 T HA 0.044 4.539 4.350 0.242 0.000 0.291 24 T C 0.863 175.568 174.700 0.009 0.000 0.942 24 T CA -0.121 61.972 62.100 -0.011 0.000 1.161 24 T CB 0.198 69.091 68.868 0.042 0.000 0.885 24 T HN 0.909 nan 8.240 nan 0.000 0.534 25 c N 2.759 121.262 118.600 -0.161 0.000 2.413 25 c HA 0.297 5.012 4.570 0.242 0.000 0.276 25 c C 1.708 175.809 174.090 0.019 0.000 1.248 25 c CA 0.541 56.799 56.329 -0.119 0.000 1.742 25 c CB -1.641 40.742 42.510 -0.212 0.000 2.017 25 c HN 1.252 nan 8.230 nan 0.000 0.481 26 G N -0.700 108.099 108.800 -0.002 0.000 3.069 26 G HA2 0.416 4.522 3.960 0.242 0.000 0.686 26 G HA3 0.416 4.522 3.960 0.242 0.000 0.686 26 G C -0.438 174.460 174.900 -0.004 0.000 1.161 26 G CA -0.480 44.630 45.100 0.016 0.000 0.804 26 G HN 1.085 nan 8.290 nan 0.000 0.608 27 A N 1.725 124.552 122.820 0.013 0.000 2.573 27 A HA 0.463 4.928 4.320 0.242 0.000 0.250 27 A C 1.434 179.022 177.584 0.006 0.000 1.049 27 A CA 1.413 53.462 52.037 0.019 0.000 0.767 27 A CB -0.582 18.436 19.000 0.031 0.000 0.965 27 A HN 2.261 nan 8.150 nan 0.000 0.514 28 N N 0.214 118.914 118.700 0.001 0.000 2.753 28 N HA -0.250 4.635 4.740 0.242 0.000 0.251 28 N C 0.792 176.278 175.510 -0.040 0.000 1.097 28 N CA 1.374 54.416 53.050 -0.013 0.000 0.786 28 N CB -1.789 36.704 38.487 0.010 0.000 1.137 28 N HN 0.990 nan 8.380 nan 0.000 0.566 29 T N -3.900 110.621 114.554 -0.054 0.000 3.085 29 T HA 0.147 4.643 4.350 0.242 0.000 0.263 29 T C 0.622 175.253 174.700 -0.116 0.000 1.127 29 T CA 0.677 62.747 62.100 -0.051 0.000 1.103 29 T CB 0.318 69.173 68.868 -0.022 0.000 0.921 29 T HN 0.092 nan 8.240 nan 0.000 0.510 30 V N 3.279 123.057 119.914 -0.228 0.000 2.320 30 V HA 0.304 4.569 4.120 0.242 0.000 0.257 30 V C -1.751 174.003 176.094 -0.566 0.000 0.996 30 V CA -1.583 60.407 62.300 -0.517 0.000 0.928 30 V CB 1.069 32.573 31.823 -0.531 0.000 1.169 30 V HN 0.193 nan 8.190 nan 0.000 0.475 31 P HA -0.093 nan 4.420 nan 0.000 0.233 31 P C 1.001 178.262 177.300 -0.065 0.000 1.167 31 P CA 0.883 63.905 63.100 -0.131 0.000 0.770 31 P CB 0.055 31.752 31.700 -0.005 0.000 0.837 32 Y N -1.193 119.134 120.300 0.046 0.000 2.523 32 Y HA 0.326 5.031 4.550 0.258 0.000 0.279 32 Y C 1.205 177.145 175.900 0.066 0.000 1.139 32 Y CA -0.964 57.169 58.100 0.055 0.000 1.296 32 Y CB -1.351 37.137 38.460 0.047 0.000 1.045 32 Y HN -0.142 nan 8.280 nan 0.000 0.538 33 Q N 2.778 122.473 119.800 -0.176 0.000 2.297 33 Q HA 0.400 4.885 4.340 0.242 0.000 0.267 33 Q C -0.426 175.667 176.000 0.156 0.000 1.006 33 Q CA -0.410 55.385 55.803 -0.014 0.000 0.896 33 Q CB 1.105 29.723 28.738 -0.200 0.000 1.186 33 Q HN 0.352 nan 8.270 nan 0.000 0.392 34 V N 0.987 121.031 119.914 0.216 0.000 3.019 34 V HA 0.824 5.089 4.120 0.242 0.000 0.317 34 V C -0.579 175.693 176.094 0.297 0.000 1.094 34 V CA -0.764 61.668 62.300 0.220 0.000 1.000 34 V CB 1.975 33.862 31.823 0.107 0.000 1.060 34 V HN 0.733 nan 8.190 nan 0.000 0.443 35 S N 2.564 118.326 115.700 0.104 0.000 2.451 35 S HA 0.701 5.316 4.470 0.242 0.000 0.301 35 S C -0.662 173.811 174.600 -0.211 0.000 1.116 35 S CA -0.756 57.434 58.200 -0.017 0.000 1.093 35 S CB 0.568 63.559 63.200 -0.349 0.000 1.017 35 S HN 0.773 nan 8.310 nan 0.000 0.482 36 L N 5.083 126.047 121.223 -0.431 0.000 2.275 36 L HA 0.534 5.019 4.340 0.242 0.000 0.288 36 L C 0.302 176.715 176.870 -0.762 0.000 1.046 36 L CA -0.677 53.766 54.840 -0.662 0.000 0.805 36 L CB 0.974 42.425 42.059 -1.015 0.000 1.193 36 L HN 0.638 nan 8.230 nan 0.000 0.426 37 N N 1.584 120.079 118.700 -0.340 0.000 2.295 37 N HA 0.297 5.182 4.740 0.242 0.000 0.293 37 N C -0.713 174.729 175.510 -0.112 0.000 1.040 37 N CA -0.264 52.649 53.050 -0.230 0.000 0.840 37 N CB 2.291 40.577 38.487 -0.335 0.000 1.468 37 N HN 0.581 nan 8.380 nan 0.000 0.478 38 S N 1.253 116.786 115.700 -0.279 0.000 2.617 38 S HA 0.426 5.041 4.470 0.242 0.000 0.237 38 S C 0.841 175.155 174.600 -0.476 0.000 1.142 38 S CA 0.132 58.086 58.200 -0.411 0.000 1.167 38 S CB -0.192 62.662 63.200 -0.577 0.000 1.068 38 S HN 0.955 nan 8.310 nan 0.000 0.470 39 G N 0.768 109.398 108.800 -0.283 0.000 2.175 39 G HA2 -0.177 3.928 3.960 0.242 0.000 0.244 39 G HA3 -0.177 3.928 3.960 0.242 0.000 0.244 39 G C -0.202 174.744 174.900 0.078 0.000 0.982 39 G CA 0.399 45.454 45.100 -0.074 0.000 0.641 39 G HN 1.578 nan 8.290 nan 0.000 0.527 40 Y N -2.989 117.293 120.300 -0.030 0.000 2.638 40 Y HA 0.657 5.352 4.550 0.242 0.000 0.334 40 Y C -0.412 175.499 175.900 0.018 0.000 1.182 40 Y CA -1.342 56.744 58.100 -0.024 0.000 1.102 40 Y CB 0.143 38.586 38.460 -0.028 0.000 1.343 40 Y HN 0.431 nan 8.280 nan 0.000 0.463 41 H N 2.778 121.846 119.070 -0.002 0.000 2.929 41 H HA 0.294 4.994 4.556 0.240 0.000 0.317 41 H C -0.049 175.343 175.328 0.106 0.000 1.031 41 H CA 0.534 56.524 56.048 -0.097 0.000 1.466 41 H CB 0.536 30.188 29.762 -0.183 0.000 1.482 41 H HN 0.672 nan 8.280 nan 0.000 0.561 42 F N 1.166 120.759 119.950 -0.595 0.000 2.819 42 F HA 0.432 5.105 4.527 0.243 0.000 0.325 42 F C -0.431 175.169 175.800 -0.333 0.000 1.041 42 F CA -0.647 57.181 58.000 -0.287 0.000 1.184 42 F CB 0.111 39.046 39.000 -0.108 0.000 1.019 42 F HN 0.454 nan 8.300 nan 0.000 0.590 43 c N 0.509 118.420 118.600 -1.149 0.000 3.321 43 c HA 0.786 5.502 4.570 0.242 0.000 0.329 43 c C 0.601 174.417 174.090 -0.455 0.000 1.394 43 c CA -0.527 55.445 56.329 -0.595 0.000 1.291 43 c CB 1.188 43.416 42.510 -0.470 0.000 1.606 43 c HN 0.682 nan 8.230 nan 0.000 0.463 44 G N -0.300 108.459 108.800 -0.068 0.000 2.552 44 G HA2 0.828 4.933 3.960 0.242 0.000 0.318 44 G HA3 0.828 4.933 3.960 0.242 0.000 0.318 44 G C -0.388 174.521 174.900 0.016 0.000 1.240 44 G CA 0.135 45.293 45.100 0.097 0.000 1.002 44 G HN 1.405 nan 8.290 nan 0.000 0.493 45 G N -1.776 107.076 108.800 0.086 0.000 2.608 45 G HA2 0.526 4.631 3.960 0.242 0.000 0.291 45 G HA3 0.526 4.631 3.960 0.242 0.000 0.291 45 G C -1.390 173.595 174.900 0.143 0.000 1.425 45 G CA -0.318 44.831 45.100 0.082 0.000 0.787 45 G HN 0.849 nan 8.290 nan 0.000 0.484 46 S N -0.427 115.365 115.700 0.154 0.000 2.561 46 S HA 0.486 5.102 4.470 0.242 0.000 0.303 46 S C -0.660 174.047 174.600 0.179 0.000 1.110 46 S CA -0.490 57.838 58.200 0.212 0.000 1.034 46 S CB 1.665 64.978 63.200 0.188 0.000 1.010 46 S HN 0.720 nan 8.310 nan 0.000 0.482 47 L N 4.833 126.178 121.223 0.203 0.000 2.410 47 L HA 0.393 4.879 4.340 0.242 0.000 0.273 47 L C 0.616 177.574 176.870 0.146 0.000 1.144 47 L CA 0.417 55.357 54.840 0.167 0.000 0.863 47 L CB 0.146 42.302 42.059 0.161 0.000 1.140 47 L HN 0.821 nan 8.230 nan 0.000 0.463 48 I N 0.745 121.399 120.570 0.140 0.000 4.187 48 I HA 0.434 4.750 4.170 0.242 0.000 0.326 48 I C -0.051 176.127 176.117 0.102 0.000 1.302 48 I CA -0.200 61.160 61.300 0.100 0.000 1.196 48 I CB 0.112 38.159 38.000 0.078 0.000 1.095 48 I HN 0.679 nan 8.210 nan 0.000 0.411 49 N N -0.137 118.653 118.700 0.150 0.000 3.039 49 N HA 0.172 5.057 4.740 0.242 0.000 0.257 49 N C 0.509 176.103 175.510 0.140 0.000 1.497 49 N CA -0.109 53.024 53.050 0.139 0.000 0.861 49 N CB 0.678 39.253 38.487 0.147 0.000 1.479 49 N HN -0.075 nan 8.380 nan 0.000 0.547 50 S N -1.452 114.314 115.700 0.110 0.000 2.465 50 S HA -0.177 4.439 4.470 0.242 0.000 0.241 50 S C 0.721 175.349 174.600 0.047 0.000 1.000 50 S CA 1.127 59.371 58.200 0.073 0.000 0.964 50 S CB -0.534 62.699 63.200 0.054 0.000 0.763 50 S HN 0.644 nan 8.310 nan 0.000 0.512 51 Q N -1.278 118.566 119.800 0.073 0.000 2.189 51 Q HA 0.287 4.772 4.340 0.242 0.000 0.223 51 Q C -1.190 174.608 176.000 -0.336 0.000 0.828 51 Q CA -0.196 55.539 55.803 -0.113 0.000 0.967 51 Q CB 0.639 29.301 28.738 -0.126 0.000 1.139 51 Q HN 0.636 nan 8.270 nan 0.000 0.497 52 W N 0.320 121.624 121.300 0.006 0.000 2.957 52 W HA 0.518 5.322 4.660 0.241 0.000 0.336 52 W C -0.974 175.556 176.519 0.018 0.000 1.087 52 W CA -0.618 56.729 57.345 0.003 0.000 1.235 52 W CB 1.503 30.955 29.460 -0.015 0.000 1.399 52 W HN -0.358 nan 8.180 nan 0.000 0.480 53 V N 3.705 123.772 119.914 0.256 0.000 2.555 53 V HA 0.480 4.745 4.120 0.242 0.000 0.302 53 V C -0.440 175.774 176.094 0.200 0.000 1.038 53 V CA -1.106 61.302 62.300 0.180 0.000 0.887 53 V CB 1.749 33.629 31.823 0.096 0.000 0.991 53 V HN 0.284 nan 8.190 nan 0.000 0.434 54 V N 3.970 123.982 119.914 0.163 0.000 2.465 54 V HA 0.653 4.919 4.120 0.242 0.000 0.279 54 V C 0.324 176.484 176.094 0.109 0.000 1.045 54 V CA 0.419 62.808 62.300 0.148 0.000 0.938 54 V CB 1.510 33.413 31.823 0.134 0.000 0.986 54 V HN 0.992 nan 8.190 nan 0.000 0.467 55 S N 3.119 118.870 115.700 0.086 0.000 2.903 55 S HA 0.873 5.488 4.470 0.242 0.000 0.314 55 S C -0.595 173.996 174.600 -0.015 0.000 1.177 55 S CA 0.062 58.279 58.200 0.028 0.000 0.859 55 S CB 1.680 64.878 63.200 -0.004 0.000 1.265 55 S HN 1.059 nan 8.310 nan 0.000 0.584 56 A N 0.525 123.283 122.820 -0.104 0.000 2.306 56 A HA 0.754 5.219 4.320 0.242 0.000 0.314 56 A C 1.101 178.520 177.584 -0.276 0.000 1.164 56 A CA 0.127 52.048 52.037 -0.194 0.000 0.822 56 A CB 0.514 19.323 19.000 -0.318 0.000 1.130 56 A HN 1.322 nan 8.150 nan 0.000 0.496 57 A N 1.042 123.657 122.820 -0.341 0.000 2.019 57 A HA -0.144 4.322 4.320 0.242 0.000 0.219 57 A C 1.705 178.965 177.584 -0.540 0.000 1.164 57 A CA 1.725 53.428 52.037 -0.556 0.000 0.644 57 A CB -0.951 17.395 19.000 -1.089 0.000 0.805 57 A HN 1.064 nan 8.150 nan 0.000 0.449 58 H N -2.258 116.620 119.070 -0.320 0.000 2.559 58 H HA -0.000 4.699 4.556 0.239 0.000 0.273 58 H C 1.325 176.694 175.328 0.069 0.000 1.000 58 H CA 1.157 57.183 56.048 -0.037 0.000 1.195 58 H CB -0.642 29.185 29.762 0.108 0.000 1.368 58 H HN 0.406 nan 8.280 nan 0.000 0.592 59 c N 0.966 119.416 118.600 -0.250 0.000 2.576 59 c HA 0.057 4.772 4.570 0.242 0.000 0.267 59 c C 0.928 175.095 174.090 0.128 0.000 1.364 59 c CA -0.636 55.706 56.329 0.021 0.000 1.723 59 c CB -2.249 40.242 42.510 -0.032 0.000 1.778 59 c HN 0.544 nan 8.230 nan 0.000 0.572 60 Y N 3.926 124.204 120.300 -0.035 0.000 2.712 60 Y HA 0.294 4.987 4.550 0.238 0.000 0.333 60 Y C 0.530 176.408 175.900 -0.037 0.000 1.225 60 Y CA 0.749 58.837 58.100 -0.021 0.000 1.499 60 Y CB 0.051 38.486 38.460 -0.041 0.000 1.288 60 Y HN 0.496 nan 8.280 nan 0.000 0.575 61 K N 2.283 122.166 120.400 -0.863 0.000 2.642 61 K HA 0.513 4.978 4.320 0.242 0.000 0.290 61 K C -1.346 174.809 176.600 -0.741 0.000 1.006 61 K CA -0.755 55.111 56.287 -0.702 0.000 0.869 61 K CB 0.522 32.746 32.500 -0.460 0.000 1.499 61 K HN 0.552 nan 8.250 nan 0.000 0.403 62 S N -0.461 114.977 115.700 -0.437 0.000 2.603 62 S HA 0.531 5.146 4.470 0.242 0.000 0.268 62 S C 0.944 175.406 174.600 -0.230 0.000 1.317 62 S CA 0.207 58.239 58.200 -0.280 0.000 1.012 62 S CB 0.656 63.773 63.200 -0.139 0.000 0.926 62 S HN 1.734 nan 8.310 nan 0.000 0.539 63 G N 0.981 109.681 108.800 -0.167 0.000 2.225 63 G HA2 -0.210 3.895 3.960 0.242 0.000 0.264 63 G HA3 -0.210 3.895 3.960 0.242 0.000 0.264 63 G C -0.148 174.669 174.900 -0.138 0.000 1.060 63 G CA 0.027 45.045 45.100 -0.137 0.000 0.833 63 G HN 0.821 nan 8.290 nan 0.000 0.498 64 I N 0.184 120.680 120.570 -0.122 0.000 2.441 64 I HA 0.245 4.561 4.170 0.242 0.000 0.287 64 I C 0.754 176.826 176.117 -0.075 0.000 1.049 64 I CA -0.044 61.224 61.300 -0.054 0.000 1.381 64 I CB 1.378 39.372 38.000 -0.010 0.000 1.409 64 I HN 0.290 nan 8.210 nan 0.000 0.523 65 Q N 5.757 125.502 119.800 -0.092 0.000 2.307 65 Q HA 0.445 4.931 4.340 0.242 0.000 0.262 65 Q C -1.386 174.518 176.000 -0.161 0.000 0.961 65 Q CA -0.706 55.020 55.803 -0.129 0.000 0.882 65 Q CB 1.882 30.514 28.738 -0.178 0.000 1.264 65 Q HN 0.490 nan 8.270 nan 0.000 0.446 66 V N 4.961 124.803 119.914 -0.120 0.000 2.465 66 V HA 0.415 4.680 4.120 0.242 0.000 0.279 66 V C -0.129 175.909 176.094 -0.093 0.000 1.045 66 V CA -0.387 61.848 62.300 -0.108 0.000 0.938 66 V CB 1.250 33.038 31.823 -0.059 0.000 0.986 66 V HN 0.736 nan 8.190 nan 0.000 0.467 67 R N 5.076 125.503 120.500 -0.122 0.000 2.337 67 R HA 0.650 5.136 4.340 0.242 0.000 0.319 67 R C -1.439 174.889 176.300 0.047 0.000 0.954 67 R CA -0.621 55.444 56.100 -0.058 0.000 0.840 67 R CB 1.370 31.477 30.300 -0.321 0.000 1.164 67 R HN 0.508 nan 8.270 nan 0.000 0.472 68 L N 0.565 121.864 121.223 0.126 0.000 2.334 68 L HA 0.560 5.045 4.340 0.242 0.000 0.272 68 L C 1.247 178.187 176.870 0.116 0.000 1.020 68 L CA -0.122 54.785 54.840 0.111 0.000 0.812 68 L CB 1.752 43.864 42.059 0.088 0.000 1.264 68 L HN 0.847 nan 8.230 nan 0.000 0.439 69 G N -0.148 108.715 108.800 0.105 0.000 2.160 69 G HA2 -0.196 3.909 3.960 0.242 0.000 0.251 69 G HA3 -0.196 3.909 3.960 0.242 0.000 0.251 69 G C 0.105 175.070 174.900 0.108 0.000 1.008 69 G CA -0.309 44.843 45.100 0.087 0.000 0.724 69 G HN 0.493 nan 8.290 nan 0.000 0.514 70 E N -0.440 119.856 120.200 0.159 0.000 2.301 70 E HA 0.424 4.919 4.350 0.242 0.000 0.275 70 E C 0.714 177.490 176.600 0.294 0.000 1.030 70 E CA -0.165 56.340 56.400 0.175 0.000 0.852 70 E CB 1.769 31.497 29.700 0.047 0.000 1.060 70 E HN 0.289 nan 8.360 nan 0.000 0.401 71 D N 0.952 121.493 120.400 0.235 0.000 3.206 71 D HA -0.074 4.712 4.640 0.242 0.000 0.267 71 D C 0.019 176.524 176.300 0.343 0.000 1.506 71 D CA -0.001 54.173 54.000 0.289 0.000 1.173 71 D CB 0.262 41.149 40.800 0.145 0.000 1.141 71 D HN 0.228 nan 8.370 nan 0.000 0.350 72 N N 1.143 119.947 118.700 0.173 0.000 2.402 72 N HA 0.061 4.946 4.740 0.242 0.000 0.252 72 N C 1.114 176.623 175.510 -0.002 0.000 1.118 72 N CA -0.054 53.065 53.050 0.114 0.000 0.945 72 N CB 0.434 38.965 38.487 0.073 0.000 1.147 72 N HN 0.433 nan 8.380 nan 0.000 0.495 73 I N 0.150 120.622 120.570 -0.164 0.000 3.291 73 I HA 0.077 4.393 4.170 0.242 0.000 0.279 73 I C 0.379 176.395 176.117 -0.168 0.000 1.294 73 I CA 0.502 61.599 61.300 -0.340 0.000 1.428 73 I CB -0.064 37.450 38.000 -0.810 0.000 1.070 73 I HN 0.172 nan 8.210 nan 0.000 0.478 74 N N 0.908 119.561 118.700 -0.078 0.000 2.203 74 N HA 0.268 5.153 4.740 0.242 0.000 0.207 74 N C -0.448 175.065 175.510 0.004 0.000 1.130 74 N CA 0.268 53.300 53.050 -0.030 0.000 0.861 74 N CB 1.754 40.235 38.487 -0.010 0.000 1.005 74 N HN 0.182 nan 8.380 nan 0.000 0.507 75 V N 1.015 120.936 119.914 0.012 0.000 2.686 75 V HA 0.330 4.595 4.120 0.242 0.000 0.306 75 V C -0.215 175.897 176.094 0.031 0.000 1.065 75 V CA -0.882 61.432 62.300 0.023 0.000 0.894 75 V CB 2.760 34.596 31.823 0.022 0.000 1.004 75 V HN -0.297 nan 8.190 nan 0.000 0.424 76 V N 3.438 123.368 119.914 0.026 0.000 2.385 76 V HA 0.304 4.569 4.120 0.242 0.000 0.269 76 V C 0.848 176.931 176.094 -0.019 0.000 1.043 76 V CA 0.020 62.322 62.300 0.004 0.000 0.906 76 V CB 1.322 33.135 31.823 -0.017 0.000 0.995 76 V HN 1.029 nan 8.190 nan 0.000 0.467 77 E N 3.154 123.339 120.200 -0.025 0.000 2.307 77 E HA 0.256 4.751 4.350 0.242 0.000 0.195 77 E C 1.566 178.140 176.600 -0.044 0.000 0.975 77 E CA 1.181 57.568 56.400 -0.023 0.000 0.878 77 E CB 0.548 30.244 29.700 -0.006 0.000 0.845 77 E HN 0.955 nan 8.360 nan 0.000 0.488 78 G N 0.390 109.144 108.800 -0.077 0.000 2.296 78 G HA2 -0.238 3.868 3.960 0.242 0.000 0.188 78 G HA3 -0.238 3.868 3.960 0.242 0.000 0.188 78 G C 0.578 175.422 174.900 -0.095 0.000 1.000 78 G CA 0.264 45.306 45.100 -0.096 0.000 0.672 78 G HN 0.305 nan 8.290 nan 0.000 0.483 79 N N 0.907 119.566 118.700 -0.069 0.000 2.236 79 N HA 0.292 5.178 4.740 0.242 0.000 0.196 79 N C 0.288 175.768 175.510 -0.050 0.000 1.114 79 N CA 0.191 53.210 53.050 -0.051 0.000 0.859 79 N CB 0.204 38.679 38.487 -0.021 0.000 0.982 79 N HN 0.463 nan 8.380 nan 0.000 0.493 80 E N 0.737 120.887 120.200 -0.084 0.000 2.404 80 E HA 0.140 4.636 4.350 0.242 0.000 0.261 80 E C -0.423 176.105 176.600 -0.119 0.000 1.074 80 E CA 0.221 56.584 56.400 -0.061 0.000 0.917 80 E CB 0.534 30.197 29.700 -0.062 0.000 0.965 80 E HN 0.259 nan 8.360 nan 0.000 0.433 81 Q N 1.613 121.424 119.800 0.018 0.000 2.333 81 Q HA 0.361 4.846 4.340 0.242 0.000 0.268 81 Q C -1.139 175.016 176.000 0.259 0.000 1.007 81 Q CA -0.605 55.218 55.803 0.034 0.000 0.810 81 Q CB 1.100 29.860 28.738 0.037 0.000 1.264 81 Q HN 0.356 nan 8.270 nan 0.000 0.452 82 F N 3.665 123.591 119.950 -0.040 0.000 2.361 82 F HA 0.518 5.190 4.527 0.242 0.000 0.364 82 F C -0.005 175.766 175.800 -0.049 0.000 1.120 82 F CA -1.265 56.705 58.000 -0.050 0.000 1.102 82 F CB 0.477 39.445 39.000 -0.052 0.000 1.183 82 F HN 0.347 nan 8.300 nan 0.000 0.476 83 I N 1.906 122.543 120.570 0.112 0.000 2.533 83 I HA 0.257 4.572 4.170 0.242 0.000 0.290 83 I C -0.009 176.097 176.117 -0.019 0.000 1.056 83 I CA -0.597 60.721 61.300 0.032 0.000 1.057 83 I CB 2.179 40.182 38.000 0.005 0.000 1.240 83 I HN 0.290 nan 8.210 nan 0.000 0.423 84 S N 3.584 119.265 115.700 -0.031 0.000 2.572 84 S HA 0.421 5.036 4.470 0.242 0.000 0.279 84 S C 0.325 174.877 174.600 -0.079 0.000 1.341 84 S CA -0.647 57.520 58.200 -0.056 0.000 1.043 84 S CB 1.132 64.302 63.200 -0.050 0.000 0.887 84 S HN 0.685 nan 8.310 nan 0.000 0.516 85 A N 2.042 124.809 122.820 -0.088 0.000 2.409 85 A HA 0.380 4.845 4.320 0.242 0.000 0.267 85 A C 1.257 178.780 177.584 -0.102 0.000 1.127 85 A CA -0.310 51.664 52.037 -0.106 0.000 0.795 85 A CB 0.049 18.994 19.000 -0.091 0.000 1.061 85 A HN 0.899 nan 8.150 nan 0.000 0.502 86 S N 2.077 117.700 115.700 -0.128 0.000 2.458 86 S HA 0.142 4.758 4.470 0.242 0.000 0.223 86 S C 0.559 175.112 174.600 -0.078 0.000 1.019 86 S CA 0.508 58.647 58.200 -0.102 0.000 0.937 86 S CB -0.050 63.079 63.200 -0.119 0.000 0.788 86 S HN 0.674 nan 8.310 nan 0.000 0.511 87 K N 0.630 120.972 120.400 -0.097 0.000 2.498 87 K HA 0.590 5.055 4.320 0.242 0.000 0.254 87 K C -1.626 174.989 176.600 0.026 0.000 0.933 87 K CA -0.391 55.887 56.287 -0.015 0.000 0.806 87 K CB 2.334 34.833 32.500 -0.001 0.000 1.301 87 K HN -0.026 nan 8.250 nan 0.000 0.432 88 S N 2.506 118.286 115.700 0.134 0.000 2.733 88 S HA 0.458 5.073 4.470 0.242 0.000 0.307 88 S C -0.547 174.251 174.600 0.330 0.000 1.127 88 S CA -0.657 57.674 58.200 0.219 0.000 1.097 88 S CB 0.302 63.596 63.200 0.156 0.000 1.003 88 S HN 0.410 nan 8.310 nan 0.000 0.477 89 I N 3.882 124.626 120.570 0.291 0.000 2.371 89 I HA 0.279 4.594 4.170 0.242 0.000 0.282 89 I C 0.341 176.634 176.117 0.294 0.000 1.031 89 I CA -0.958 60.504 61.300 0.269 0.000 1.180 89 I CB 1.183 39.348 38.000 0.275 0.000 1.336 89 I HN 0.403 nan 8.210 nan 0.000 0.467 90 V N 3.088 123.094 119.914 0.154 0.000 2.924 90 V HA 0.216 4.481 4.120 0.242 0.000 0.305 90 V C 0.707 176.876 176.094 0.125 0.000 1.073 90 V CA -0.428 61.917 62.300 0.075 0.000 1.098 90 V CB 0.786 32.547 31.823 -0.104 0.000 1.000 90 V HN 0.662 nan 8.190 nan 0.000 0.484 91 H N 5.969 124.940 119.070 -0.165 0.000 3.001 91 H HA 0.106 4.808 4.556 0.243 0.000 0.334 91 H C -1.603 173.633 175.328 -0.154 0.000 1.034 91 H CA -0.570 55.187 56.048 -0.485 0.000 1.420 91 H CB 1.743 31.070 29.762 -0.725 0.000 1.405 91 H HN 0.610 nan 8.280 nan 0.000 0.593 92 P HA -0.063 nan 4.420 nan 0.000 0.225 92 P C 0.587 177.909 177.300 0.037 0.000 1.148 92 P CA 0.728 63.770 63.100 -0.097 0.000 0.779 92 P CB 0.450 32.078 31.700 -0.121 0.000 0.780 93 S N -1.539 114.302 115.700 0.234 0.000 2.575 93 S HA 0.100 4.716 4.470 0.242 0.000 0.237 93 S C 0.232 174.921 174.600 0.147 0.000 0.975 93 S CA -0.629 57.689 58.200 0.196 0.000 0.960 93 S CB -0.840 62.478 63.200 0.198 0.000 0.822 93 S HN 0.115 nan 8.310 nan 0.000 0.472 94 Y N 3.688 124.015 120.300 0.046 0.000 2.712 94 Y HA 0.201 4.896 4.550 0.242 0.000 0.333 94 Y C 0.164 176.044 175.900 -0.033 0.000 1.225 94 Y CA -0.137 57.947 58.100 -0.027 0.000 1.499 94 Y CB 0.270 38.712 38.460 -0.030 0.000 1.288 94 Y HN 0.099 nan 8.280 nan 0.000 0.575 95 N N 3.340 121.571 118.700 -0.782 0.000 2.461 95 N HA 0.082 4.967 4.740 0.242 0.000 0.284 95 N C -0.135 174.806 175.510 -0.949 0.000 1.049 95 N CA 0.201 52.820 53.050 -0.718 0.000 0.889 95 N CB 1.621 39.907 38.487 -0.336 0.000 1.365 95 N HN 0.761 nan 8.380 nan 0.000 0.499 96 S N 2.093 117.277 115.700 -0.859 0.000 2.561 96 S HA -0.043 4.572 4.470 0.242 0.000 0.225 96 S C 1.221 175.655 174.600 -0.276 0.000 0.977 96 S CA 0.455 58.362 58.200 -0.487 0.000 0.926 96 S CB -0.078 63.013 63.200 -0.182 0.000 0.769 96 S HN 0.719 nan 8.310 nan 0.000 0.533 97 N N 1.371 119.901 118.700 -0.284 0.000 2.258 97 N HA -0.094 4.792 4.740 0.242 0.000 0.183 97 N C 1.749 177.090 175.510 -0.282 0.000 1.029 97 N CA 1.558 54.471 53.050 -0.229 0.000 0.857 97 N CB -0.003 38.376 38.487 -0.179 0.000 1.008 97 N HN 0.622 nan 8.380 nan 0.000 0.433 98 T N -1.201 113.182 114.554 -0.285 0.000 3.067 98 T HA 0.167 4.662 4.350 0.242 0.000 0.257 98 T C 1.233 175.707 174.700 -0.378 0.000 1.105 98 T CA 0.140 62.059 62.100 -0.302 0.000 1.104 98 T CB -0.108 68.641 68.868 -0.198 0.000 0.925 98 T HN 0.319 nan 8.240 nan 0.000 0.498 99 L N 0.506 121.536 121.223 -0.323 0.000 4.429 99 L HA -0.201 4.284 4.340 0.242 0.000 0.422 99 L C 0.482 177.342 176.870 -0.017 0.000 1.149 99 L CA 0.207 54.945 54.840 -0.170 0.000 0.972 99 L CB -2.470 39.385 42.059 -0.341 0.000 2.059 99 L HN 0.570 nan 8.230 nan 0.000 0.870 100 N N 1.635 120.297 118.700 -0.064 0.000 2.492 100 N HA -0.001 4.884 4.740 0.242 0.000 0.260 100 N C 0.576 176.112 175.510 0.042 0.000 1.215 100 N CA 0.298 53.352 53.050 0.006 0.000 0.923 100 N CB 0.296 38.763 38.487 -0.032 0.000 1.092 100 N HN 0.300 nan 8.380 nan 0.000 0.448 101 N N 1.674 120.392 118.700 0.030 0.000 2.738 101 N HA -0.200 4.685 4.740 0.242 0.000 0.249 101 N C -1.245 174.223 175.510 -0.069 0.000 1.047 101 N CA 0.611 53.578 53.050 -0.137 0.000 0.707 101 N CB -1.062 37.249 38.487 -0.293 0.000 0.937 101 N HN 0.647 nan 8.380 nan 0.000 0.545 102 D N 1.259 121.670 120.400 0.018 0.000 2.608 102 D HA 0.395 5.180 4.640 0.242 0.000 0.224 102 D C 0.028 176.248 176.300 -0.132 0.000 1.123 102 D CA 0.013 54.042 54.000 0.048 0.000 1.030 102 D CB -0.246 40.681 40.800 0.211 0.000 1.093 102 D HN 0.510 nan 8.370 nan 0.000 0.497 103 I N 1.506 121.921 120.570 -0.258 0.000 2.722 103 I HA 0.452 4.767 4.170 0.242 0.000 0.295 103 I C -1.773 174.290 176.117 -0.089 0.000 1.161 103 I CA -0.942 60.227 61.300 -0.219 0.000 1.032 103 I CB 1.849 39.589 38.000 -0.435 0.000 1.244 103 I HN 0.086 nan 8.210 nan 0.000 0.421 104 M N 7.630 127.268 119.600 0.064 0.000 2.433 104 M HA 0.530 5.155 4.480 0.242 0.000 0.290 104 M C -2.264 174.192 176.300 0.261 0.000 1.173 104 M CA -0.610 54.798 55.300 0.181 0.000 0.905 104 M CB 2.254 34.902 32.600 0.080 0.000 1.692 104 M HN 0.526 nan 8.290 nan 0.000 0.462 105 L N 5.325 126.751 121.223 0.337 0.000 2.296 105 L HA 0.591 5.076 4.340 0.242 0.000 0.286 105 L C -1.061 176.030 176.870 0.369 0.000 1.023 105 L CA -0.556 54.487 54.840 0.338 0.000 0.812 105 L CB 1.828 44.021 42.059 0.223 0.000 1.223 105 L HN 0.673 nan 8.230 nan 0.000 0.421 106 I N 3.845 124.588 120.570 0.289 0.000 2.362 106 I HA 0.302 4.617 4.170 0.242 0.000 0.289 106 I C -0.051 175.970 176.117 -0.159 0.000 0.994 106 I CA -0.560 60.792 61.300 0.088 0.000 1.158 106 I CB 1.716 39.734 38.000 0.030 0.000 1.315 106 I HN 0.505 nan 8.210 nan 0.000 0.451 107 K N 7.057 127.128 120.400 -0.548 0.000 2.201 107 K HA 0.521 4.986 4.320 0.242 0.000 0.278 107 K C -0.856 175.425 176.600 -0.531 0.000 1.027 107 K CA -0.573 55.057 56.287 -1.094 0.000 0.909 107 K CB 0.945 32.639 32.500 -1.342 0.000 1.062 107 K HN 0.544 nan 8.250 nan 0.000 0.465 108 L N 4.693 125.639 121.223 -0.462 0.000 2.371 108 L HA 0.154 4.640 4.340 0.242 0.000 0.272 108 L C 1.583 178.322 176.870 -0.219 0.000 1.124 108 L CA -0.162 54.528 54.840 -0.251 0.000 0.816 108 L CB 0.983 42.939 42.059 -0.173 0.000 1.129 108 L HN 0.787 nan 8.230 nan 0.000 0.448 109 K N 1.045 121.358 120.400 -0.144 0.000 2.152 109 K HA -0.063 4.402 4.320 0.242 0.000 0.206 109 K C 0.133 176.680 176.600 -0.088 0.000 1.048 109 K CA 0.883 57.105 56.287 -0.108 0.000 0.933 109 K CB 0.278 32.733 32.500 -0.074 0.000 0.721 109 K HN 0.664 nan 8.250 nan 0.000 0.447 110 S N -0.680 114.973 115.700 -0.078 0.000 2.570 110 S HA 0.540 5.155 4.470 0.242 0.000 0.286 110 S C -1.213 173.351 174.600 -0.059 0.000 1.099 110 S CA -0.913 57.252 58.200 -0.057 0.000 0.913 110 S CB 1.905 65.084 63.200 -0.035 0.000 1.085 110 S HN 0.324 nan 8.310 nan 0.000 0.480 111 A N 1.505 124.300 122.820 -0.043 0.000 2.511 111 A HA 0.582 5.047 4.320 0.242 0.000 0.242 111 A C 0.646 178.223 177.584 -0.013 0.000 1.069 111 A CA -0.052 51.968 52.037 -0.028 0.000 0.763 111 A CB -0.384 18.612 19.000 -0.007 0.000 1.001 111 A HN 1.132 nan 8.150 nan 0.000 0.498 112 A N 2.260 125.078 122.820 -0.003 0.000 2.425 112 A HA 0.482 4.947 4.320 0.242 0.000 0.242 112 A C 0.807 178.401 177.584 0.017 0.000 1.077 112 A CA 0.449 52.493 52.037 0.012 0.000 0.781 112 A CB 0.098 19.114 19.000 0.027 0.000 1.020 112 A HN 1.391 nan 8.150 nan 0.000 0.494 113 S N 1.731 117.440 115.700 0.016 0.000 2.411 113 S HA 0.467 5.082 4.470 0.242 0.000 0.294 113 S C -0.157 174.457 174.600 0.024 0.000 1.115 113 S CA -0.604 57.606 58.200 0.016 0.000 1.071 113 S CB -0.711 62.493 63.200 0.007 0.000 0.967 113 S HN 0.486 nan 8.310 nan 0.000 0.488 114 L N 5.620 126.861 121.223 0.029 0.000 2.416 114 L HA 0.403 4.888 4.340 0.242 0.000 0.272 114 L C 0.454 177.342 176.870 0.030 0.000 1.161 114 L CA -0.392 54.470 54.840 0.037 0.000 0.845 114 L CB 0.159 42.243 42.059 0.042 0.000 1.119 114 L HN 0.832 nan 8.230 nan 0.000 0.464 115 N N -1.044 117.676 118.700 0.033 0.000 3.526 115 N HA 0.126 5.011 4.740 0.242 0.000 0.328 115 N C 0.336 175.864 175.510 0.031 0.000 1.601 115 N CA -0.205 52.861 53.050 0.027 0.000 0.834 115 N CB 0.266 38.765 38.487 0.020 0.000 1.983 115 N HN 0.306 nan 8.380 nan 0.000 0.579 116 S N -0.817 114.898 115.700 0.026 0.000 2.419 116 S HA -0.077 4.539 4.470 0.242 0.000 0.233 116 S C 1.190 175.806 174.600 0.027 0.000 1.016 116 S CA 0.797 59.013 58.200 0.026 0.000 0.974 116 S CB -0.431 62.781 63.200 0.020 0.000 0.786 116 S HN 0.554 nan 8.310 nan 0.000 0.492 117 R N -0.003 120.513 120.500 0.027 0.000 2.334 117 R HA 0.371 4.856 4.340 0.242 0.000 0.212 117 R C -0.750 175.572 176.300 0.035 0.000 0.897 117 R CA 0.108 56.224 56.100 0.027 0.000 1.056 117 R CB 0.781 31.098 30.300 0.028 0.000 1.046 117 R HN 0.264 nan 8.270 nan 0.000 0.513 118 V N 1.084 121.025 119.914 0.044 0.000 2.462 118 V HA 0.673 4.938 4.120 0.242 0.000 0.288 118 V C -0.799 175.337 176.094 0.071 0.000 1.020 118 V CA -0.790 61.546 62.300 0.059 0.000 0.857 118 V CB 1.388 33.243 31.823 0.053 0.000 1.013 118 V HN 0.197 nan 8.190 nan 0.000 0.431 119 A N 3.266 126.146 122.820 0.100 0.000 2.594 119 A HA 0.880 5.346 4.320 0.242 0.000 0.295 119 A C -0.392 177.292 177.584 0.166 0.000 1.071 119 A CA -0.534 51.573 52.037 0.116 0.000 0.685 119 A CB 1.974 21.043 19.000 0.115 0.000 1.285 119 A HN 0.562 nan 8.150 nan 0.000 0.405 120 S N 0.047 115.825 115.700 0.131 0.000 2.610 120 S HA 0.557 5.172 4.470 0.242 0.000 0.273 120 S C -0.209 174.440 174.600 0.081 0.000 1.274 120 S CA -0.187 58.085 58.200 0.120 0.000 1.023 120 S CB 1.019 64.268 63.200 0.081 0.000 0.962 120 S HN 0.742 nan 8.310 nan 0.000 0.523 121 I N 1.849 122.410 120.570 -0.016 0.000 2.392 121 I HA 0.349 4.664 4.170 0.242 0.000 0.295 121 I C 0.303 176.346 176.117 -0.124 0.000 0.985 121 I CA -0.095 61.072 61.300 -0.222 0.000 1.221 121 I CB 1.566 39.151 38.000 -0.692 0.000 1.366 121 I HN 0.576 nan 8.210 nan 0.000 0.467 122 S N 6.760 122.394 115.700 -0.109 0.000 2.562 122 S HA 0.361 4.976 4.470 0.242 0.000 0.281 122 S C -0.042 174.522 174.600 -0.059 0.000 1.333 122 S CA -0.462 57.701 58.200 -0.061 0.000 1.052 122 S CB 0.074 63.245 63.200 -0.048 0.000 0.884 122 S HN 0.540 nan 8.310 nan 0.000 0.506 123 L N 5.835 127.042 121.223 -0.028 0.000 2.436 123 L HA 0.412 4.897 4.340 0.242 0.000 0.265 123 L C -1.691 175.173 176.870 -0.010 0.000 1.168 123 L CA -2.025 52.810 54.840 -0.008 0.000 0.815 123 L CB 0.388 42.453 42.059 0.010 0.000 1.109 123 L HN 0.562 nan 8.230 nan 0.000 0.462 124 P HA 0.098 nan 4.420 nan 0.000 0.274 124 P C 0.057 177.354 177.300 -0.004 0.000 1.237 124 P CA -0.337 62.758 63.100 -0.008 0.000 0.793 124 P CB 0.884 32.581 31.700 -0.006 0.000 0.977 125 T N -3.191 111.356 114.554 -0.012 0.000 2.990 125 T HA 0.172 4.667 4.350 0.242 0.000 0.250 125 T C 0.703 175.395 174.700 -0.014 0.000 1.041 125 T CA 0.122 62.216 62.100 -0.010 0.000 1.010 125 T CB -0.286 68.575 68.868 -0.012 0.000 1.003 125 T HN 0.579 nan 8.240 nan 0.000 0.499 126 S N -0.305 115.382 115.700 -0.021 0.000 2.588 126 S HA 0.640 5.255 4.470 0.242 0.000 0.275 126 S C -0.300 174.277 174.600 -0.039 0.000 1.130 126 S CA -1.023 57.160 58.200 -0.028 0.000 0.855 126 S CB 0.964 64.147 63.200 -0.030 0.000 1.116 126 S HN 0.355 nan 8.310 nan 0.000 0.472 127 c N 1.866 120.438 118.600 -0.047 0.000 2.656 127 c HA 0.763 5.478 4.570 0.242 0.000 0.391 127 c C 1.478 175.509 174.090 -0.099 0.000 1.300 127 c CA 0.012 56.298 56.329 -0.071 0.000 2.302 127 c CB -0.324 42.146 42.510 -0.066 0.000 2.655 127 c HN 1.080 nan 8.230 nan 0.000 0.656 128 A N 2.086 124.810 122.820 -0.159 0.000 2.246 128 A HA 0.712 5.177 4.320 0.242 0.000 0.291 128 A C 0.081 177.556 177.584 -0.182 0.000 1.103 128 A CA -0.142 51.786 52.037 -0.182 0.000 0.844 128 A CB 0.355 19.201 19.000 -0.256 0.000 1.136 128 A HN 0.862 nan 8.150 nan 0.000 0.500 129 S N -1.041 114.566 115.700 -0.155 0.000 2.599 129 S HA 0.676 5.292 4.470 0.242 0.000 0.294 129 S C 0.115 174.645 174.600 -0.118 0.000 1.094 129 S CA -0.037 58.093 58.200 -0.118 0.000 0.931 129 S CB 1.661 64.815 63.200 -0.077 0.000 1.093 129 S HN 1.414 nan 8.310 nan 0.000 0.488 130 A N 0.435 123.205 122.820 -0.083 0.000 2.565 130 A HA 0.473 4.938 4.320 0.242 0.000 0.237 130 A C 1.505 179.054 177.584 -0.059 0.000 1.053 130 A CA 0.757 52.756 52.037 -0.062 0.000 0.755 130 A CB -1.135 17.846 19.000 -0.032 0.000 0.980 130 A HN 1.936 nan 8.150 nan 0.000 0.506 131 G N 1.469 110.233 108.800 -0.060 0.000 2.258 131 G HA2 -0.218 3.887 3.960 0.242 0.000 0.233 131 G HA3 -0.218 3.887 3.960 0.242 0.000 0.233 131 G C 0.559 175.424 174.900 -0.058 0.000 1.006 131 G CA 0.426 45.495 45.100 -0.053 0.000 0.620 131 G HN 1.295 nan 8.290 nan 0.000 0.511 132 T N 3.372 117.881 114.554 -0.076 0.000 2.902 132 T HA 0.400 4.895 4.350 0.242 0.000 0.301 132 T C 0.308 174.964 174.700 -0.073 0.000 1.012 132 T CA 0.338 62.392 62.100 -0.077 0.000 1.151 132 T CB 1.031 69.837 68.868 -0.105 0.000 0.946 132 T HN 0.305 nan 8.240 nan 0.000 0.542 133 Q N 1.976 121.748 119.800 -0.046 0.000 2.267 133 Q HA 0.367 4.853 4.340 0.242 0.000 0.255 133 Q C -0.502 175.483 176.000 -0.026 0.000 0.923 133 Q CA -0.171 55.615 55.803 -0.028 0.000 0.925 133 Q CB 1.188 29.928 28.738 0.003 0.000 1.195 133 Q HN 0.716 nan 8.270 nan 0.000 0.417 134 c N 2.044 120.630 118.600 -0.024 0.000 2.779 134 c HA 0.586 5.302 4.570 0.242 0.000 0.314 134 c C -0.379 173.717 174.090 0.012 0.000 1.231 134 c CA -0.908 55.410 56.329 -0.019 0.000 1.652 134 c CB 1.344 43.823 42.510 -0.051 0.000 2.198 134 c HN 0.730 nan 8.230 nan 0.000 0.483 135 L N 2.584 123.823 121.223 0.028 0.000 2.272 135 L HA 0.686 5.171 4.340 0.242 0.000 0.289 135 L C -0.678 176.207 176.870 0.024 0.000 1.032 135 L CA 0.045 54.913 54.840 0.046 0.000 0.810 135 L CB 0.285 42.390 42.059 0.077 0.000 1.205 135 L HN 0.555 nan 8.230 nan 0.000 0.422 136 I N 4.153 124.722 120.570 -0.002 0.000 2.474 136 I HA 0.612 4.928 4.170 0.242 0.000 0.294 136 I C -0.290 175.797 176.117 -0.050 0.000 1.005 136 I CA -0.377 60.917 61.300 -0.010 0.000 1.113 136 I CB 1.950 39.945 38.000 -0.010 0.000 1.289 136 I HN 0.706 nan 8.210 nan 0.000 0.436 137 S N 3.279 118.945 115.700 -0.057 0.000 2.588 137 S HA 1.012 5.628 4.470 0.242 0.000 0.275 137 S C -0.530 173.962 174.600 -0.180 0.000 1.130 137 S CA -0.739 57.355 58.200 -0.176 0.000 0.855 137 S CB 2.527 65.580 63.200 -0.245 0.000 1.116 137 S HN 1.145 nan 8.310 nan 0.000 0.472 138 G N -0.336 108.266 108.800 -0.329 0.000 2.316 138 G HA2 0.377 4.482 3.960 0.242 0.000 0.296 138 G HA3 0.377 4.482 3.960 0.242 0.000 0.296 138 G C -1.403 173.284 174.900 -0.355 0.000 1.399 138 G CA -0.822 44.111 45.100 -0.278 0.000 0.833 138 G HN 0.645 nan 8.290 nan 0.000 0.565 139 W N 1.282 122.542 121.300 -0.065 0.000 3.067 139 W HA 0.398 5.202 4.660 0.241 0.000 0.417 139 W C 1.062 177.593 176.519 0.020 0.000 1.029 139 W CA -0.126 57.126 57.345 -0.154 0.000 1.992 139 W CB 0.845 29.997 29.460 -0.515 0.000 1.122 139 W HN 0.809 nan 8.180 nan 0.000 0.681 140 G N 1.162 110.130 108.800 0.279 0.000 2.653 140 G HA2 -0.069 4.037 3.960 0.242 0.000 0.265 140 G HA3 -0.069 4.037 3.960 0.242 0.000 0.265 140 G C 0.089 175.147 174.900 0.263 0.000 1.237 140 G CA -0.423 44.889 45.100 0.353 0.000 0.946 140 G HN -0.049 nan 8.290 nan 0.000 0.522 141 N N -0.750 118.065 118.700 0.191 0.000 2.356 141 N HA -0.035 4.850 4.740 0.242 0.000 0.252 141 N C 1.539 176.995 175.510 -0.090 0.000 1.241 141 N CA 0.839 53.770 53.050 -0.199 0.000 0.861 141 N CB 0.911 39.283 38.487 -0.192 0.000 1.075 141 N HN 0.499 nan 8.380 nan 0.000 0.461 142 T N -0.540 113.933 114.554 -0.136 0.000 3.069 142 T HA 0.237 4.732 4.350 0.242 0.000 0.252 142 T C 0.295 174.959 174.700 -0.060 0.000 1.053 142 T CA 0.156 62.217 62.100 -0.065 0.000 0.964 142 T CB 0.111 68.952 68.868 -0.046 0.000 1.005 142 T HN 0.340 nan 8.240 nan 0.000 0.532 143 K N 1.365 121.712 120.400 -0.089 0.000 2.259 143 K HA 0.469 4.934 4.320 0.242 0.000 0.252 143 K C 0.768 177.345 176.600 -0.038 0.000 0.936 143 K CA -0.295 55.956 56.287 -0.060 0.000 0.810 143 K CB 1.905 34.360 32.500 -0.074 0.000 1.143 143 K HN 0.134 nan 8.250 nan 0.000 0.427 144 S N -0.243 115.448 115.700 -0.015 0.000 2.470 144 S HA -0.043 4.572 4.470 0.242 0.000 0.225 144 S C 0.599 175.202 174.600 0.003 0.000 1.006 144 S CA -0.063 58.139 58.200 0.003 0.000 0.934 144 S CB -0.043 63.164 63.200 0.011 0.000 0.778 144 S HN 0.512 nan 8.310 nan 0.000 0.517 145 S N 0.026 115.723 115.700 -0.005 0.000 2.672 145 S HA 0.749 5.364 4.470 0.242 0.000 0.291 145 S C 0.223 174.816 174.600 -0.012 0.000 1.145 145 S CA -0.286 57.913 58.200 -0.002 0.000 1.013 145 S CB 1.137 64.338 63.200 0.002 0.000 1.017 145 S HN 1.512 nan 8.310 nan 0.000 0.487 146 G N 1.987 110.781 108.800 -0.010 0.000 2.615 146 G HA2 0.120 4.226 3.960 0.242 0.000 0.218 146 G HA3 0.120 4.226 3.960 0.242 0.000 0.218 146 G C -0.572 174.298 174.900 -0.049 0.000 1.339 146 G CA -0.368 44.721 45.100 -0.017 0.000 0.884 146 G HN 1.446 nan 8.290 nan 0.000 0.559 147 T N -0.127 114.383 114.554 -0.073 0.000 2.971 147 T HA 0.685 5.180 4.350 0.242 0.000 0.304 147 T C -0.689 173.883 174.700 -0.213 0.000 1.038 147 T CA 0.394 62.388 62.100 -0.178 0.000 1.007 147 T CB 1.692 70.523 68.868 -0.062 0.000 1.055 147 T HN 1.592 nan 8.240 nan 0.000 0.451 148 S N 2.337 117.802 115.700 -0.392 0.000 2.649 148 S HA 0.631 5.246 4.470 0.242 0.000 0.274 148 S C -1.957 172.412 174.600 -0.386 0.000 1.176 148 S CA -0.608 57.439 58.200 -0.256 0.000 0.988 148 S CB 0.535 63.665 63.200 -0.116 0.000 1.071 148 S HN 0.542 nan 8.310 nan 0.000 0.478 149 Y N 4.588 124.920 120.300 0.055 0.000 2.335 149 Y HA 0.518 5.212 4.550 0.240 0.000 0.338 149 Y C -1.742 174.199 175.900 0.067 0.000 0.977 149 Y CA -1.741 56.401 58.100 0.070 0.000 1.114 149 Y CB 1.202 39.709 38.460 0.080 0.000 1.182 149 Y HN 0.504 nan 8.280 nan 0.000 0.463 150 P HA 0.164 nan 4.420 nan 0.000 0.276 150 P C -0.322 177.098 177.300 0.200 0.000 1.244 150 P CA -0.256 62.941 63.100 0.162 0.000 0.801 150 P CB 1.797 33.572 31.700 0.125 0.000 1.006 151 D N -0.203 120.288 120.400 0.152 0.000 2.103 151 D HA -0.035 4.750 4.640 0.242 0.000 0.199 151 D C 0.902 177.350 176.300 0.248 0.000 0.978 151 D CA 1.198 55.281 54.000 0.139 0.000 0.829 151 D CB -0.167 40.687 40.800 0.090 0.000 0.981 151 D HN 0.304 nan 8.370 nan 0.000 0.464 152 V N -0.623 119.430 119.914 0.232 0.000 2.834 152 V HA 0.409 4.674 4.120 0.242 0.000 0.313 152 V C 0.088 176.244 176.094 0.103 0.000 1.060 152 V CA -1.285 61.163 62.300 0.247 0.000 0.989 152 V CB 1.635 33.525 31.823 0.112 0.000 1.041 152 V HN -0.087 nan 8.190 nan 0.000 0.459 153 L N 3.273 124.437 121.223 -0.098 0.000 2.455 153 L HA 0.371 4.856 4.340 0.242 0.000 0.272 153 L C 0.250 176.856 176.870 -0.440 0.000 1.174 153 L CA 0.704 55.124 54.840 -0.699 0.000 0.869 153 L CB -0.118 41.492 42.059 -0.749 0.000 1.130 153 L HN 0.749 nan 8.230 nan 0.000 0.474 154 K N 4.027 124.143 120.400 -0.475 0.000 2.156 154 K HA 0.515 4.981 4.320 0.242 0.000 0.254 154 K C -1.065 175.281 176.600 -0.424 0.000 0.950 154 K CA -0.426 55.646 56.287 -0.359 0.000 0.849 154 K CB 1.675 34.039 32.500 -0.226 0.000 1.100 154 K HN 0.590 nan 8.250 nan 0.000 0.434 155 c N 1.857 120.109 118.600 -0.579 0.000 2.634 155 c HA 0.665 5.381 4.570 0.242 0.000 0.313 155 c C -1.025 172.726 174.090 -0.565 0.000 1.198 155 c CA -0.813 55.124 56.329 -0.653 0.000 1.605 155 c CB 1.252 43.187 42.510 -0.959 0.000 2.196 155 c HN 0.748 nan 8.230 nan 0.000 0.486 156 L N 3.121 124.221 121.223 -0.205 0.000 2.470 156 L HA 0.519 5.004 4.340 0.242 0.000 0.268 156 L C -0.584 176.364 176.870 0.130 0.000 0.964 156 L CA -0.216 54.645 54.840 0.035 0.000 0.839 156 L CB 1.106 43.201 42.059 0.060 0.000 1.276 156 L HN 0.679 nan 8.230 nan 0.000 0.403 157 K N 4.140 124.686 120.400 0.243 0.000 2.258 157 K HA 0.834 5.299 4.320 0.242 0.000 0.284 157 K C -1.200 175.542 176.600 0.237 0.000 1.051 157 K CA -0.035 56.372 56.287 0.201 0.000 0.923 157 K CB 1.016 33.635 32.500 0.198 0.000 1.046 157 K HN 0.828 nan 8.250 nan 0.000 0.474 158 A N 5.523 128.411 122.820 0.113 0.000 2.520 158 A HA 0.541 5.006 4.320 0.242 0.000 0.298 158 A C -2.868 174.644 177.584 -0.120 0.000 1.051 158 A CA -1.432 50.597 52.037 -0.014 0.000 0.690 158 A CB 1.743 20.740 19.000 -0.004 0.000 1.281 158 A HN 0.573 nan 8.150 nan 0.000 0.402 159 P HA 0.471 nan 4.420 nan 0.000 0.286 159 P C -0.491 176.736 177.300 -0.121 0.000 1.261 159 P CA -0.258 62.745 63.100 -0.162 0.000 0.821 159 P CB 0.803 32.397 31.700 -0.176 0.000 1.013 160 I N 2.666 123.189 120.570 -0.079 0.000 2.618 160 I HA 0.044 4.359 4.170 0.242 0.000 0.284 160 I C 0.929 177.035 176.117 -0.019 0.000 1.146 160 I CA 0.020 61.306 61.300 -0.023 0.000 1.425 160 I CB -0.101 37.809 38.000 -0.151 0.000 1.383 160 I HN 0.121 nan 8.210 nan 0.000 0.562 161 L N 5.332 126.579 121.223 0.040 0.000 2.416 161 L HA 0.336 4.822 4.340 0.242 0.000 0.262 161 L C 0.751 177.643 176.870 0.037 0.000 1.093 161 L CA -0.675 54.178 54.840 0.022 0.000 0.801 161 L CB 1.301 43.380 42.059 0.033 0.000 1.191 161 L HN 0.694 nan 8.230 nan 0.000 0.459 162 S N -0.818 114.895 115.700 0.022 0.000 2.573 162 S HA -0.006 4.610 4.470 0.242 0.000 0.277 162 S C 0.572 175.200 174.600 0.047 0.000 1.346 162 S CA -0.650 57.565 58.200 0.025 0.000 1.034 162 S CB 0.739 63.948 63.200 0.015 0.000 0.879 162 S HN 0.598 nan 8.310 nan 0.000 0.528 163 D N 2.150 122.579 120.400 0.048 0.000 2.133 163 D HA -0.109 4.676 4.640 0.242 0.000 0.195 163 D C 2.057 178.390 176.300 0.056 0.000 0.997 163 D CA 1.802 55.839 54.000 0.061 0.000 0.840 163 D CB -0.799 40.030 40.800 0.049 0.000 0.947 163 D HN 0.597 nan 8.370 nan 0.000 0.452 164 S N 0.336 116.059 115.700 0.039 0.000 2.356 164 S HA -0.117 4.499 4.470 0.242 0.000 0.223 164 S C 2.249 176.868 174.600 0.033 0.000 1.032 164 S CA 1.082 59.302 58.200 0.033 0.000 1.005 164 S CB -0.176 63.037 63.200 0.021 0.000 0.867 164 S HN 0.194 nan 8.310 nan 0.000 0.449 165 S N 0.337 116.056 115.700 0.031 0.000 2.368 165 S HA -0.148 4.467 4.470 0.242 0.000 0.225 165 S C 2.154 176.778 174.600 0.039 0.000 1.030 165 S CA 1.029 59.244 58.200 0.025 0.000 0.999 165 S CB -0.613 62.600 63.200 0.022 0.000 0.844 165 S HN 0.682 nan 8.310 nan 0.000 0.459 166 c N 2.089 120.733 118.600 0.074 0.000 2.432 166 c HA -0.005 4.711 4.570 0.242 0.000 0.277 166 c C 2.516 176.698 174.090 0.152 0.000 1.249 166 c CA 0.840 57.246 56.329 0.129 0.000 1.725 166 c CB -1.046 41.543 42.510 0.131 0.000 2.028 166 c HN 0.527 nan 8.230 nan 0.000 0.477 167 K N 0.169 120.636 120.400 0.110 0.000 2.211 167 K HA -0.108 4.358 4.320 0.242 0.000 0.203 167 K C 2.334 178.976 176.600 0.071 0.000 1.050 167 K CA 1.401 57.754 56.287 0.109 0.000 0.945 167 K CB -0.303 32.247 32.500 0.083 0.000 0.732 167 K HN 0.521 nan 8.250 nan 0.000 0.451 168 S N 0.840 116.559 115.700 0.032 0.000 2.368 168 S HA -0.089 4.527 4.470 0.242 0.000 0.224 168 S C 2.075 176.640 174.600 -0.058 0.000 1.029 168 S CA 1.076 59.274 58.200 -0.004 0.000 0.988 168 S CB -0.074 63.120 63.200 -0.010 0.000 0.838 168 S HN 0.348 nan 8.310 nan 0.000 0.462 169 A N -0.346 122.406 122.820 -0.114 0.000 1.930 169 A HA 0.129 4.594 4.320 0.242 0.000 0.217 169 A C 0.524 177.787 177.584 -0.535 0.000 1.175 169 A CA 0.924 52.741 52.037 -0.367 0.000 0.627 169 A CB -0.424 18.292 19.000 -0.474 0.000 0.815 169 A HN 0.662 nan 8.150 nan 0.000 0.443 170 Y N 0.009 120.339 120.300 0.050 0.000 2.495 170 Y HA 0.291 4.990 4.550 0.249 0.000 0.362 170 Y C -2.568 173.396 175.900 0.107 0.000 0.956 170 Y CA -3.367 54.798 58.100 0.109 0.000 1.127 170 Y CB 0.361 38.915 38.460 0.157 0.000 1.173 170 Y HN 0.145 nan 8.280 nan 0.000 0.639 171 P HA 0.049 nan 4.420 nan 0.000 0.261 171 P C 1.090 178.464 177.300 0.123 0.000 1.183 171 P CA 1.523 64.690 63.100 0.112 0.000 0.761 171 P CB 1.032 32.769 31.700 0.062 0.000 0.785 172 G N 3.505 112.368 108.800 0.104 0.000 2.184 172 G HA2 -0.307 3.798 3.960 0.242 0.000 0.264 172 G HA3 -0.307 3.798 3.960 0.242 0.000 0.264 172 G C 0.686 175.638 174.900 0.088 0.000 0.975 172 G CA 0.387 45.534 45.100 0.078 0.000 0.642 172 G HN 0.568 nan 8.290 nan 0.000 0.536 173 Q N -0.805 119.089 119.800 0.155 0.000 2.245 173 Q HA 0.379 4.864 4.340 0.242 0.000 0.236 173 Q C 0.596 176.735 176.000 0.232 0.000 0.842 173 Q CA -0.073 55.832 55.803 0.171 0.000 0.945 173 Q CB 1.109 30.019 28.738 0.287 0.000 1.122 173 Q HN 0.494 nan 8.270 nan 0.000 0.506 174 I N 2.536 123.235 120.570 0.215 0.000 2.315 174 I HA 0.184 4.499 4.170 0.242 0.000 0.291 174 I C 0.731 176.926 176.117 0.130 0.000 1.006 174 I CA -0.023 61.393 61.300 0.193 0.000 1.265 174 I CB 0.718 38.819 38.000 0.169 0.000 1.387 174 I HN 0.053 nan 8.210 nan 0.000 0.475 175 T N 1.349 115.978 114.554 0.125 0.000 2.923 175 T HA 0.263 4.759 4.350 0.242 0.000 0.281 175 T C 1.235 175.988 174.700 0.088 0.000 0.995 175 T CA -0.158 61.994 62.100 0.087 0.000 0.985 175 T CB 1.361 70.270 68.868 0.069 0.000 1.114 175 T HN 0.569 nan 8.240 nan 0.000 0.548 176 S N 0.286 116.023 115.700 0.060 0.000 2.507 176 S HA -0.073 4.542 4.470 0.242 0.000 0.235 176 S C 1.053 175.693 174.600 0.066 0.000 0.988 176 S CA 0.330 58.561 58.200 0.052 0.000 0.944 176 S CB -0.680 62.531 63.200 0.017 0.000 0.762 176 S HN 0.706 nan 8.310 nan 0.000 0.526 177 N N 0.899 119.651 118.700 0.087 0.000 2.268 177 N HA 0.354 5.239 4.740 0.242 0.000 0.204 177 N C -0.392 175.240 175.510 0.203 0.000 1.124 177 N CA 0.276 53.411 53.050 0.141 0.000 0.838 177 N CB 0.204 38.792 38.487 0.167 0.000 0.994 177 N HN 0.541 nan 8.380 nan 0.000 0.489 178 M N 0.226 119.933 119.600 0.180 0.000 2.572 178 M HA 0.468 5.093 4.480 0.242 0.000 0.299 178 M C -1.191 175.237 176.300 0.213 0.000 1.205 178 M CA -1.048 54.336 55.300 0.140 0.000 0.876 178 M CB 2.501 35.165 32.600 0.107 0.000 1.728 178 M HN -0.051 nan 8.290 nan 0.000 0.458 179 F N -1.055 118.939 119.950 0.074 0.000 2.599 179 F HA 0.821 5.431 4.527 0.138 0.000 0.311 179 F C -1.322 174.523 175.800 0.074 0.000 1.076 179 F CA -1.234 56.803 58.000 0.062 0.000 0.937 179 F CB 0.795 39.829 39.000 0.056 0.000 1.282 179 F HN 0.461 nan 8.300 nan 0.000 0.460 180 c N 2.507 121.236 118.600 0.216 0.000 2.401 180 c HA 0.917 5.632 4.570 0.242 0.000 0.365 180 c C 0.316 174.591 174.090 0.308 0.000 1.250 180 c CA 0.042 56.462 56.329 0.152 0.000 2.131 180 c CB 0.182 42.764 42.510 0.119 0.000 2.445 180 c HN 1.042 nan 8.230 nan 0.000 0.550 181 A N 2.344 125.338 122.820 0.291 0.000 2.486 181 A HA 0.979 5.445 4.320 0.242 0.000 0.300 181 A C -0.050 177.593 177.584 0.098 0.000 1.048 181 A CA 0.396 52.527 52.037 0.156 0.000 0.696 181 A CB 1.316 20.327 19.000 0.019 0.000 1.278 181 A HN 1.979 nan 8.150 nan 0.000 0.405 182 G N -0.222 108.515 108.800 -0.106 0.000 2.247 182 G HA2 0.340 4.445 3.960 0.242 0.000 0.229 182 G HA3 0.340 4.445 3.960 0.242 0.000 0.229 182 G C -1.741 172.868 174.900 -0.485 0.000 1.345 182 G CA -0.375 44.617 45.100 -0.181 0.000 1.100 182 G HN 1.214 nan 8.290 nan 0.000 0.473 183 Y N 0.424 120.760 120.300 0.060 0.000 2.354 183 Y HA 0.551 5.248 4.550 0.245 0.000 0.330 183 Y C 1.315 177.234 175.900 0.031 0.000 1.011 183 Y CA -0.792 57.332 58.100 0.041 0.000 1.099 183 Y CB 1.827 40.309 38.460 0.036 0.000 1.179 183 Y HN 0.421 nan 8.280 nan 0.000 0.442 184 L N 2.035 123.334 121.223 0.127 0.000 2.265 184 L HA -0.151 4.334 4.340 0.242 0.000 0.215 184 L C 2.219 179.133 176.870 0.073 0.000 1.117 184 L CA 1.177 56.061 54.840 0.072 0.000 0.782 184 L CB -0.044 42.038 42.059 0.038 0.000 0.914 184 L HN 0.718 nan 8.230 nan 0.000 0.441 185 E N 0.987 121.248 120.200 0.102 0.000 2.427 185 E HA 0.049 4.545 4.350 0.242 0.000 0.196 185 E C 1.006 177.640 176.600 0.057 0.000 1.028 185 E CA 0.835 57.275 56.400 0.066 0.000 0.864 185 E CB -0.063 29.672 29.700 0.058 0.000 0.813 185 E HN 0.324 nan 8.360 nan 0.000 0.514 186 G N -0.280 108.572 108.800 0.086 0.000 2.757 186 G HA2 0.042 4.147 3.960 0.242 0.000 0.638 186 G HA3 0.042 4.147 3.960 0.242 0.000 0.638 186 G C 0.692 175.621 174.900 0.047 0.000 1.344 186 G CA 0.451 45.592 45.100 0.069 0.000 0.855 186 G HN 1.007 nan 8.290 nan 0.000 0.537 187 G N -1.386 107.436 108.800 0.036 0.000 2.213 187 G HA2 -0.123 3.982 3.960 0.242 0.000 0.236 187 G HA3 -0.123 3.982 3.960 0.242 0.000 0.236 187 G C 0.213 175.116 174.900 0.005 0.000 0.991 187 G CA 1.415 46.518 45.100 0.006 0.000 0.629 187 G HN 1.382 nan 8.290 nan 0.000 0.517 188 K N 0.473 120.903 120.400 0.050 0.000 2.601 188 K HA 0.595 5.060 4.320 0.242 0.000 0.249 188 K C -1.720 174.993 176.600 0.188 0.000 0.966 188 K CA -0.753 55.587 56.287 0.087 0.000 0.827 188 K CB 2.191 34.685 32.500 -0.009 0.000 1.178 188 K HN 0.138 nan 8.250 nan 0.000 0.437 189 D N 0.395 120.881 120.400 0.144 0.000 2.710 189 D HA 0.126 4.911 4.640 0.242 0.000 0.276 189 D C -1.038 175.339 176.300 0.128 0.000 1.267 189 D CA -0.317 53.775 54.000 0.153 0.000 0.772 189 D CB 1.754 42.625 40.800 0.117 0.000 1.299 189 D HN 0.403 nan 8.370 nan 0.000 0.421 190 S N -0.326 115.466 115.700 0.153 0.000 2.617 190 S HA 0.717 5.333 4.470 0.242 0.000 0.269 190 S C 0.140 174.792 174.600 0.088 0.000 1.292 190 S CA -0.472 57.805 58.200 0.129 0.000 1.010 190 S CB 1.439 64.752 63.200 0.188 0.000 0.944 190 S HN 0.641 nan 8.310 nan 0.000 0.536 191 c N 0.362 119.021 118.600 0.098 0.000 3.335 191 c HA 0.537 5.253 4.570 0.242 0.000 0.356 191 c C -1.207 172.974 174.090 0.151 0.000 1.570 191 c CA -0.539 55.850 56.329 0.099 0.000 1.271 191 c CB 1.104 43.659 42.510 0.074 0.000 1.873 191 c HN 0.997 nan 8.230 nan 0.000 0.439 192 Q N 0.762 120.664 119.800 0.171 0.000 2.262 192 Q HA 0.414 4.899 4.340 0.242 0.000 0.298 192 Q C 0.921 177.127 176.000 0.344 0.000 1.083 192 Q CA 2.048 57.993 55.803 0.237 0.000 0.962 192 Q CB 0.130 29.010 28.738 0.236 0.000 1.104 192 Q HN 1.431 nan 8.270 nan 0.000 0.376 193 G N 2.698 111.688 108.800 0.318 0.000 2.218 193 G HA2 -0.205 3.900 3.960 0.242 0.000 0.216 193 G HA3 -0.205 3.900 3.960 0.242 0.000 0.216 193 G C 0.483 175.621 174.900 0.396 0.000 0.994 193 G CA 0.091 45.423 45.100 0.386 0.000 0.637 193 G HN 0.603 nan 8.290 nan 0.000 0.505 194 D N 0.918 121.487 120.400 0.281 0.000 2.346 194 D HA 0.207 4.992 4.640 0.242 0.000 0.206 194 D C 1.409 177.820 176.300 0.184 0.000 1.001 194 D CA 0.661 54.794 54.000 0.222 0.000 0.871 194 D CB 0.120 41.021 40.800 0.168 0.000 0.943 194 D HN 0.319 nan 8.370 nan 0.000 0.518 195 S N -0.519 115.295 115.700 0.190 0.000 2.573 195 S HA 0.246 4.861 4.470 0.242 0.000 0.297 195 S C 1.547 176.187 174.600 0.066 0.000 1.280 195 S CA 1.014 59.321 58.200 0.178 0.000 1.061 195 S CB 0.707 64.106 63.200 0.331 0.000 0.812 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.307 111.133 108.800 0.043 0.000 2.253 196 G HA2 -0.204 3.902 3.960 0.242 0.000 0.251 196 G HA3 -0.204 3.902 3.960 0.242 0.000 0.251 196 G C 0.470 175.412 174.900 0.069 0.000 0.998 196 G CA 0.105 45.208 45.100 0.006 0.000 0.621 196 G HN 1.134 nan 8.290 nan 0.000 0.524 197 G N 0.804 109.668 108.800 0.107 0.000 2.653 197 G HA2 0.592 4.697 3.960 0.242 0.000 0.265 197 G HA3 0.592 4.697 3.960 0.242 0.000 0.265 197 G C -2.057 172.929 174.900 0.144 0.000 1.237 197 G CA -0.236 44.940 45.100 0.127 0.000 0.946 197 G HN 0.363 nan 8.290 nan 0.000 0.522 198 P HA 0.342 nan 4.420 nan 0.000 0.286 198 P C -0.852 176.518 177.300 0.118 0.000 1.261 198 P CA -0.412 62.786 63.100 0.164 0.000 0.821 198 P CB 1.930 33.806 31.700 0.293 0.000 1.013 199 V N 3.552 123.518 119.914 0.087 0.000 2.350 199 V HA 0.253 4.518 4.120 0.242 0.000 0.285 199 V C 0.224 176.338 176.094 0.034 0.000 1.014 199 V CA -0.669 61.646 62.300 0.025 0.000 0.831 199 V CB 1.843 33.646 31.823 -0.034 0.000 1.000 199 V HN 0.265 nan 8.190 nan 0.000 0.433 200 V N 4.223 124.152 119.914 0.024 0.000 2.417 200 V HA 0.477 4.742 4.120 0.242 0.000 0.291 200 V C -0.296 175.791 176.094 -0.013 0.000 1.024 200 V CA -0.313 61.982 62.300 -0.008 0.000 0.861 200 V CB 1.723 33.548 31.823 0.004 0.000 0.985 200 V HN 1.008 nan 8.190 nan 0.000 0.436 201 c N 2.657 121.233 118.600 -0.039 0.000 2.364 201 c HA 0.514 5.229 4.570 0.242 0.000 0.324 201 c C 0.889 174.952 174.090 -0.044 0.000 1.234 201 c CA -0.887 55.413 56.329 -0.047 0.000 1.417 201 c CB 0.512 42.970 42.510 -0.086 0.000 2.101 201 c HN 1.004 nan 8.230 nan 0.000 0.466 202 S N 1.447 117.130 115.700 -0.028 0.000 3.559 202 S HA -0.111 4.504 4.470 0.242 0.000 0.369 202 S C 1.261 175.846 174.600 -0.026 0.000 0.987 202 S CA 1.526 59.712 58.200 -0.023 0.000 1.187 202 S CB -1.506 61.676 63.200 -0.030 0.000 0.914 202 S HN 2.437 nan 8.310 nan 0.000 0.480 203 G N -0.636 108.149 108.800 -0.024 0.000 2.155 203 G HA2 -0.317 3.789 3.960 0.242 0.000 0.257 203 G HA3 -0.317 3.789 3.960 0.242 0.000 0.257 203 G C -0.159 174.697 174.900 -0.073 0.000 0.983 203 G CA 0.735 45.813 45.100 -0.037 0.000 0.676 203 G HN 0.582 nan 8.290 nan 0.000 0.528 204 K N -0.531 119.824 120.400 -0.075 0.000 2.318 204 K HA 0.594 5.060 4.320 0.242 0.000 0.249 204 K C -0.398 176.148 176.600 -0.091 0.000 0.942 204 K CA -1.370 54.869 56.287 -0.081 0.000 0.808 204 K CB 2.183 34.651 32.500 -0.053 0.000 1.189 204 K HN 0.205 nan 8.250 nan 0.000 0.428 205 L N 3.655 124.823 121.223 -0.093 0.000 2.454 205 L HA 0.051 4.536 4.340 0.242 0.000 0.284 205 L C 0.911 177.794 176.870 0.020 0.000 1.139 205 L CA 0.772 55.580 54.840 -0.054 0.000 0.911 205 L CB 0.128 42.156 42.059 -0.051 0.000 1.262 205 L HN 0.431 nan 8.230 nan 0.000 0.453 206 Q N 3.463 123.285 119.800 0.037 0.000 2.396 206 Q HA 0.379 4.865 4.340 0.242 0.000 0.209 206 Q C 0.567 176.725 176.000 0.264 0.000 0.906 206 Q CA 0.595 56.438 55.803 0.067 0.000 0.927 206 Q CB 1.155 29.847 28.738 -0.076 0.000 1.069 206 Q HN 0.762 nan 8.270 nan 0.000 0.523 207 G N 0.222 109.199 108.800 0.296 0.000 2.672 207 G HA2 0.674 4.779 3.960 0.242 0.000 0.292 207 G HA3 0.674 4.779 3.960 0.242 0.000 0.292 207 G C -1.343 173.692 174.900 0.225 0.000 1.375 207 G CA -0.572 44.763 45.100 0.390 0.000 0.890 207 G HN 0.015 nan 8.290 nan 0.000 0.476 208 I N 0.664 121.362 120.570 0.214 0.000 2.498 208 I HA 0.265 4.580 4.170 0.242 0.000 0.290 208 I C 0.022 176.284 176.117 0.242 0.000 1.032 208 I CA -1.098 60.313 61.300 0.185 0.000 1.073 208 I CB 2.388 40.459 38.000 0.118 0.000 1.251 208 I HN 0.151 nan 8.210 nan 0.000 0.426 209 V N 4.989 125.061 119.914 0.263 0.000 2.509 209 V HA -0.017 4.248 4.120 0.242 0.000 0.297 209 V C 0.769 176.915 176.094 0.086 0.000 1.014 209 V CA 0.784 63.201 62.300 0.194 0.000 1.127 209 V CB 0.751 32.695 31.823 0.202 0.000 0.925 209 V HN 0.983 nan 8.190 nan 0.000 0.480 210 S N 4.793 120.441 115.700 -0.087 0.000 3.393 210 S HA 0.388 5.003 4.470 0.242 0.000 0.209 210 S C -0.129 174.558 174.600 0.144 0.000 0.897 210 S CA 0.036 58.320 58.200 0.140 0.000 0.825 210 S CB 0.584 63.871 63.200 0.146 0.000 0.898 210 S HN 0.882 nan 8.310 nan 0.000 0.615 211 W N 0.122 121.243 121.300 -0.297 0.000 2.923 211 W HA 0.660 5.460 4.660 0.234 0.000 0.373 211 W C -0.482 175.845 176.519 -0.319 0.000 1.205 211 W CA -0.473 56.705 57.345 -0.279 0.000 1.180 211 W CB 0.345 29.644 29.460 -0.268 0.000 1.477 211 W HN 0.640 nan 8.180 nan 0.000 0.581 212 G N -0.097 108.722 108.800 0.032 0.000 2.451 212 G HA2 0.378 4.483 3.960 0.242 0.000 0.292 212 G HA3 0.378 4.483 3.960 0.242 0.000 0.292 212 G C -1.902 173.153 174.900 0.259 0.000 1.427 212 G CA -0.543 44.495 45.100 -0.102 0.000 0.792 212 G HN 0.649 nan 8.290 nan 0.000 0.498 213 S N 0.393 116.325 115.700 0.387 0.000 2.409 213 S HA 0.546 5.161 4.470 0.242 0.000 0.308 213 S C 1.193 175.895 174.600 0.171 0.000 1.080 213 S CA 1.363 59.748 58.200 0.309 0.000 1.081 213 S CB -0.661 62.733 63.200 0.324 0.000 1.009 213 S HN 2.487 nan 8.310 nan 0.000 0.502 214 G N 3.928 112.806 108.800 0.129 0.000 2.575 214 G HA2 -0.242 3.864 3.960 0.242 0.000 0.267 214 G HA3 -0.242 3.864 3.960 0.242 0.000 0.267 214 G C -0.270 174.677 174.900 0.078 0.000 1.264 214 G CA -0.008 45.145 45.100 0.088 0.000 0.935 214 G HN 1.154 nan 8.290 nan 0.000 0.568 215 c N -0.591 118.046 118.600 0.063 0.000 2.609 215 c HA 0.844 5.559 4.570 0.242 0.000 0.313 215 c C 1.169 175.292 174.090 0.054 0.000 1.175 215 c CA 0.763 57.126 56.329 0.057 0.000 1.434 215 c CB 0.565 43.106 42.510 0.051 0.000 2.005 215 c HN 2.696 nan 8.230 nan 0.000 0.471 216 A N 1.781 124.640 122.820 0.065 0.000 2.847 216 A HA -0.179 4.286 4.320 0.242 0.000 0.263 216 A C 0.295 177.911 177.584 0.052 0.000 1.391 216 A CA 1.038 53.114 52.037 0.066 0.000 0.866 216 A CB -1.569 17.462 19.000 0.052 0.000 1.057 216 A HN 0.858 nan 8.150 nan 0.000 0.673 217 Q N 0.088 119.918 119.800 0.049 0.000 2.299 217 Q HA 0.305 4.790 4.340 0.242 0.000 0.246 217 Q C 0.453 176.469 176.000 0.027 0.000 0.935 217 Q CA -0.210 55.613 55.803 0.033 0.000 0.887 217 Q CB 0.747 29.503 28.738 0.030 0.000 1.223 217 Q HN 0.606 nan 8.270 nan 0.000 0.439 218 K N 2.464 122.874 120.400 0.017 0.000 2.511 218 K HA -0.152 4.313 4.320 0.242 0.000 0.280 218 K C -0.155 176.437 176.600 -0.014 0.000 1.008 218 K CA 0.236 56.530 56.287 0.010 0.000 1.050 218 K CB 0.188 32.691 32.500 0.006 0.000 0.889 218 K HN 0.499 nan 8.250 nan 0.000 0.484 219 N N 2.383 121.073 118.700 -0.016 0.000 2.714 219 N HA -0.165 4.720 4.740 0.242 0.000 0.250 219 N C -1.262 174.166 175.510 -0.137 0.000 1.117 219 N CA 1.079 54.094 53.050 -0.059 0.000 0.719 219 N CB -0.412 38.037 38.487 -0.064 0.000 1.081 219 N HN 0.557 nan 8.380 nan 0.000 0.557 220 K N -0.180 120.167 120.400 -0.089 0.000 2.842 220 K HA 0.300 4.765 4.320 0.242 0.000 0.176 220 K C -2.427 174.211 176.600 0.064 0.000 1.080 220 K CA -1.145 55.073 56.287 -0.115 0.000 0.954 220 K CB 1.972 34.440 32.500 -0.053 0.000 1.203 220 K HN 0.118 nan 8.250 nan 0.000 0.611 221 P HA 0.068 nan 4.420 nan 0.000 0.274 221 P C 0.476 177.831 177.300 0.092 0.000 1.246 221 P CA -0.157 63.014 63.100 0.118 0.000 0.795 221 P CB 0.813 32.575 31.700 0.103 0.000 1.006 222 G N 0.131 108.944 108.800 0.021 0.000 2.491 222 G HA2 0.372 4.478 3.960 0.242 0.000 0.242 222 G HA3 0.372 4.478 3.960 0.242 0.000 0.242 222 G C -0.499 174.061 174.900 -0.566 0.000 1.266 222 G CA -0.314 44.617 45.100 -0.282 0.000 0.844 222 G HN 0.347 nan 8.290 nan 0.000 0.571 223 V N 1.783 121.025 119.914 -1.122 0.000 2.513 223 V HA 0.513 4.778 4.120 0.242 0.000 0.299 223 V C -0.921 174.387 176.094 -1.309 0.000 1.035 223 V CA -0.598 60.973 62.300 -1.215 0.000 0.889 223 V CB 1.162 31.816 31.823 -1.948 0.000 0.988 223 V HN 0.645 nan 8.190 nan 0.000 0.440 224 Y N 0.504 120.372 120.300 -0.721 0.000 2.477 224 Y HA 0.479 5.161 4.550 0.220 0.000 0.347 224 Y C 0.668 176.271 175.900 -0.494 0.000 0.981 224 Y CA -0.851 56.846 58.100 -0.673 0.000 1.033 224 Y CB 2.011 39.797 38.460 -1.124 0.000 1.245 224 Y HN 0.548 nan 8.280 nan 0.000 0.455 225 T N 2.599 117.133 114.554 -0.034 0.000 2.870 225 T HA 0.082 4.578 4.350 0.242 0.000 0.300 225 T C -0.028 174.825 174.700 0.254 0.000 0.989 225 T CA -0.504 61.662 62.100 0.109 0.000 1.139 225 T CB 0.240 69.164 68.868 0.093 0.000 0.920 225 T HN 0.377 nan 8.240 nan 0.000 0.537 226 K N 3.708 124.337 120.400 0.382 0.000 2.183 226 K HA 0.238 4.703 4.320 0.242 0.000 0.272 226 K C 0.994 177.844 176.600 0.416 0.000 1.113 226 K CA -0.335 56.246 56.287 0.489 0.000 0.949 226 K CB -0.008 32.732 32.500 0.400 0.000 1.365 226 K HN 0.383 nan 8.250 nan 0.000 0.420 227 V N 3.268 123.410 119.914 0.380 0.000 2.469 227 V HA -0.341 3.924 4.120 0.242 0.000 0.251 227 V C 2.317 178.573 176.094 0.270 0.000 1.064 227 V CA 1.884 64.397 62.300 0.356 0.000 1.066 227 V CB -0.931 31.034 31.823 0.237 0.000 0.667 227 V HN 1.000 nan 8.190 nan 0.000 0.461 228 c N 0.458 119.147 118.600 0.149 0.000 2.409 228 c HA -0.098 4.618 4.570 0.242 0.000 0.284 228 c C 2.248 176.342 174.090 0.007 0.000 1.354 228 c CA 0.674 57.041 56.329 0.062 0.000 1.787 228 c CB -1.692 40.824 42.510 0.011 0.000 1.900 228 c HN 0.576 nan 8.230 nan 0.000 0.520 229 N N 0.049 118.703 118.700 -0.076 0.000 2.494 229 N HA 0.034 4.919 4.740 0.242 0.000 0.182 229 N C 0.631 175.863 175.510 -0.463 0.000 1.076 229 N CA 0.995 53.843 53.050 -0.336 0.000 0.908 229 N CB -0.359 37.784 38.487 -0.573 0.000 0.967 229 N HN 0.770 nan 8.380 nan 0.000 0.449 230 Y N -1.212 119.162 120.300 0.124 0.000 2.557 230 Y HA 0.273 4.917 4.550 0.157 0.000 0.247 230 Y C 1.749 177.798 175.900 0.249 0.000 1.164 230 Y CA -0.305 57.929 58.100 0.224 0.000 1.218 230 Y CB 0.207 38.825 38.460 0.264 0.000 1.210 230 Y HN -0.211 nan 8.280 nan 0.000 0.529 231 V N -0.814 119.236 119.914 0.228 0.000 2.332 231 V HA -0.305 3.961 4.120 0.242 0.000 0.248 231 V C 2.430 178.596 176.094 0.120 0.000 1.055 231 V CA 2.413 64.802 62.300 0.149 0.000 1.038 231 V CB -0.603 31.267 31.823 0.078 0.000 0.651 231 V HN 0.441 nan 8.190 nan 0.000 0.450 232 S N -1.552 114.223 115.700 0.124 0.000 2.368 232 S HA -0.261 4.354 4.470 0.242 0.000 0.225 232 S C 1.639 176.314 174.600 0.124 0.000 1.030 232 S CA 1.886 60.142 58.200 0.093 0.000 0.999 232 S CB -0.464 62.788 63.200 0.085 0.000 0.844 232 S HN 0.735 nan 8.310 nan 0.000 0.459 233 W N 1.952 123.295 121.300 0.072 0.000 2.338 233 W HA -0.078 4.705 4.660 0.206 0.000 0.304 233 W C 1.684 178.212 176.519 0.015 0.000 1.212 233 W CA 1.443 58.834 57.345 0.078 0.000 1.264 233 W CB -0.489 29.102 29.460 0.220 0.000 1.142 233 W HN 0.296 nan 8.180 nan 0.000 0.512 234 I N 0.851 121.409 120.570 -0.020 0.000 2.127 234 I HA -0.368 3.947 4.170 0.242 0.000 0.241 234 I C 2.469 178.334 176.117 -0.420 0.000 1.075 234 I CA 1.855 62.964 61.300 -0.319 0.000 1.334 234 I CB -0.680 37.297 38.000 -0.039 0.000 1.040 234 I HN -0.061 nan 8.210 nan 0.000 0.405 235 K N 0.118 120.377 120.400 -0.234 0.000 2.057 235 K HA -0.262 4.204 4.320 0.242 0.000 0.207 235 K C 2.192 178.628 176.600 -0.274 0.000 1.049 235 K CA 1.510 57.661 56.287 -0.227 0.000 0.931 235 K CB -0.210 32.220 32.500 -0.117 0.000 0.714 235 K HN 0.173 nan 8.250 nan 0.000 0.440 236 Q N 0.492 120.139 119.800 -0.256 0.000 2.119 236 Q HA -0.086 4.399 4.340 0.242 0.000 0.201 236 Q C 1.755 177.542 176.000 -0.356 0.000 0.972 236 Q CA 1.811 57.471 55.803 -0.237 0.000 0.847 236 Q CB -0.046 28.605 28.738 -0.144 0.000 0.903 236 Q HN 0.202 nan 8.270 nan 0.000 0.433 237 T N 0.256 114.452 114.554 -0.598 0.000 2.857 237 T HA -0.030 4.465 4.350 0.242 0.000 0.266 237 T C 1.682 175.970 174.700 -0.687 0.000 1.048 237 T CA 1.150 62.839 62.100 -0.684 0.000 1.139 237 T CB -0.147 68.049 68.868 -1.119 0.000 0.874 237 T HN 0.234 nan 8.240 nan 0.000 0.455 238 I N 1.388 121.441 120.570 -0.863 0.000 2.179 238 I HA -0.178 4.137 4.170 0.242 0.000 0.242 238 I C 2.898 178.767 176.117 -0.414 0.000 1.088 238 I CA 1.145 61.834 61.300 -1.019 0.000 1.357 238 I CB -0.415 36.996 38.000 -0.981 0.000 1.051 238 I HN 0.191 nan 8.210 nan 0.000 0.409 239 A N -0.315 122.328 122.820 -0.295 0.000 1.972 239 A HA -0.163 4.302 4.320 0.242 0.000 0.219 239 A C 2.386 179.918 177.584 -0.087 0.000 1.169 239 A CA 2.012 53.963 52.037 -0.144 0.000 0.635 239 A CB -0.524 18.402 19.000 -0.124 0.000 0.810 239 A HN 0.390 nan 8.150 nan 0.000 0.446 240 S N -0.135 115.496 115.700 -0.115 0.000 2.527 240 S HA 0.082 4.697 4.470 0.242 0.000 0.222 240 S C 0.706 175.311 174.600 0.008 0.000 0.985 240 S CA -0.088 58.080 58.200 -0.054 0.000 0.921 240 S CB -0.127 63.030 63.200 -0.073 0.000 0.772 240 S HN 0.607 nan 8.310 nan 0.000 0.529 241 N N 0.000 118.733 118.700 0.055 0.000 1.763 241 N HA 0.000 4.885 4.740 0.242 0.000 0.220 241 N CA 0.000 53.169 53.050 0.199 0.000 0.885 241 N CB 0.000 38.687 38.487 0.333 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667