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 3a8b_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.098 176.117 -0.032 0.000 1.063 19 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 19 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 20 V N 4.157 124.068 119.914 -0.005 0.000 2.427 20 V HA 0.682 4.854 4.120 0.086 0.000 0.286 20 V C 1.157 177.255 176.094 0.008 0.000 1.034 20 V CA 0.507 62.804 62.300 -0.006 0.000 0.893 20 V CB 1.301 33.126 31.823 0.004 0.000 0.982 20 V HN 1.136 nan 8.190 nan 0.000 0.452 21 G N 3.555 112.355 108.800 -0.000 0.000 2.160 21 G HA2 -0.146 3.865 3.960 0.086 0.000 0.251 21 G HA3 -0.146 3.865 3.960 0.086 0.000 0.251 21 G C 0.464 175.380 174.900 0.027 0.000 1.008 21 G CA 0.265 45.366 45.100 0.002 0.000 0.724 21 G HN 1.289 nan 8.290 nan 0.000 0.514 22 G N -0.740 108.077 108.800 0.028 0.000 2.736 22 G HA2 0.869 4.881 3.960 0.086 0.000 0.229 22 G HA3 0.869 4.881 3.960 0.086 0.000 0.229 22 G C -0.318 174.658 174.900 0.126 0.000 1.380 22 G CA -0.465 44.671 45.100 0.060 0.000 1.040 22 G HN 1.289 nan 8.290 nan 0.000 0.568 23 Y N -3.099 117.180 120.300 -0.034 0.000 2.581 23 Y HA 0.668 5.272 4.550 0.090 0.000 0.345 23 Y C -0.159 175.713 175.900 -0.047 0.000 1.036 23 Y CA -1.311 56.768 58.100 -0.035 0.000 1.042 23 Y CB 0.789 39.232 38.460 -0.029 0.000 1.289 23 Y HN 0.393 nan 8.280 nan 0.000 0.471 24 T N 1.801 116.392 114.554 0.061 0.000 2.784 24 T HA 0.042 4.444 4.350 0.086 0.000 0.291 24 T C 0.825 175.520 174.700 -0.009 0.000 0.942 24 T CA -0.207 61.877 62.100 -0.025 0.000 1.161 24 T CB 0.226 69.109 68.868 0.025 0.000 0.885 24 T HN 0.920 nan 8.240 nan 0.000 0.534 25 c N 2.747 121.242 118.600 -0.175 0.000 2.432 25 c HA 0.320 4.941 4.570 0.086 0.000 0.277 25 c C 1.704 175.799 174.090 0.008 0.000 1.249 25 c CA 0.512 56.758 56.329 -0.138 0.000 1.725 25 c CB -1.616 40.754 42.510 -0.234 0.000 2.028 25 c HN 1.248 nan 8.230 nan 0.000 0.477 26 G N -0.645 108.147 108.800 -0.013 0.000 2.906 26 G HA2 0.409 4.420 3.960 0.086 0.000 0.686 26 G HA3 0.409 4.420 3.960 0.086 0.000 0.686 26 G C -0.465 174.430 174.900 -0.009 0.000 1.170 26 G CA -0.483 44.621 45.100 0.008 0.000 0.775 26 G HN 1.047 nan 8.290 nan 0.000 0.630 27 A N 1.668 124.493 122.820 0.009 0.000 2.561 27 A HA 0.504 4.875 4.320 0.086 0.000 0.251 27 A C 1.397 178.984 177.584 0.005 0.000 1.062 27 A CA 1.320 53.367 52.037 0.017 0.000 0.761 27 A CB -0.569 18.449 19.000 0.030 0.000 0.986 27 A HN 2.212 nan 8.150 nan 0.000 0.510 28 N N 0.219 118.919 118.700 -0.000 0.000 2.741 28 N HA -0.232 4.559 4.740 0.086 0.000 0.251 28 N C 0.768 176.254 175.510 -0.039 0.000 1.112 28 N CA 1.297 54.339 53.050 -0.014 0.000 0.750 28 N CB -1.674 36.816 38.487 0.005 0.000 1.119 28 N HN 0.970 nan 8.380 nan 0.000 0.561 29 T N -4.059 110.462 114.554 -0.055 0.000 3.113 29 T HA 0.195 4.597 4.350 0.086 0.000 0.256 29 T C 0.559 175.195 174.700 -0.107 0.000 1.131 29 T CA 0.481 62.551 62.100 -0.051 0.000 1.074 29 T CB 0.406 69.260 68.868 -0.022 0.000 0.944 29 T HN 0.061 nan 8.240 nan 0.000 0.516 30 V N 3.500 123.287 119.914 -0.212 0.000 2.313 30 V HA 0.311 4.482 4.120 0.086 0.000 0.262 30 V C -1.736 174.036 176.094 -0.536 0.000 1.011 30 V CA -1.616 60.407 62.300 -0.462 0.000 0.858 30 V CB 1.173 32.695 31.823 -0.502 0.000 1.104 30 V HN 0.178 nan 8.190 nan 0.000 0.456 31 P HA -0.094 nan 4.420 nan 0.000 0.233 31 P C 0.957 178.217 177.300 -0.065 0.000 1.167 31 P CA 0.933 63.957 63.100 -0.127 0.000 0.770 31 P CB 0.074 31.772 31.700 -0.003 0.000 0.837 32 Y N -1.329 118.997 120.300 0.043 0.000 2.482 32 Y HA 0.371 4.974 4.550 0.088 0.000 0.270 32 Y C 1.153 177.093 175.900 0.067 0.000 1.152 32 Y CA -1.054 57.079 58.100 0.054 0.000 1.292 32 Y CB -1.317 37.170 38.460 0.045 0.000 1.070 32 Y HN -0.163 nan 8.280 nan 0.000 0.528 33 Q N 2.888 122.557 119.800 -0.219 0.000 2.286 33 Q HA 0.383 4.775 4.340 0.086 0.000 0.267 33 Q C -0.412 175.680 176.000 0.154 0.000 1.028 33 Q CA -0.371 55.415 55.803 -0.028 0.000 0.901 33 Q CB 1.035 29.640 28.738 -0.221 0.000 1.183 33 Q HN 0.364 nan 8.270 nan 0.000 0.392 34 V N 1.150 121.199 119.914 0.225 0.000 2.919 34 V HA 0.825 4.996 4.120 0.086 0.000 0.316 34 V C -0.549 175.735 176.094 0.317 0.000 1.077 34 V CA -0.741 61.699 62.300 0.232 0.000 0.977 34 V CB 1.989 33.891 31.823 0.132 0.000 1.039 34 V HN 0.728 nan 8.190 nan 0.000 0.441 35 S N 2.967 118.754 115.700 0.146 0.000 2.454 35 S HA 0.700 5.221 4.470 0.086 0.000 0.306 35 S C -0.677 173.838 174.600 -0.142 0.000 1.100 35 S CA -0.750 57.462 58.200 0.019 0.000 1.087 35 S CB 0.567 63.561 63.200 -0.345 0.000 1.019 35 S HN 0.774 nan 8.310 nan 0.000 0.480 36 L N 5.132 126.144 121.223 -0.352 0.000 2.275 36 L HA 0.522 4.914 4.340 0.086 0.000 0.288 36 L C 0.344 176.821 176.870 -0.655 0.000 1.046 36 L CA -0.648 53.860 54.840 -0.554 0.000 0.805 36 L CB 0.926 42.460 42.059 -0.875 0.000 1.193 36 L HN 0.629 nan 8.230 nan 0.000 0.426 37 N N 1.634 120.165 118.700 -0.283 0.000 2.346 37 N HA 0.232 5.024 4.740 0.086 0.000 0.289 37 N C -0.556 174.887 175.510 -0.112 0.000 1.027 37 N CA -0.259 52.672 53.050 -0.198 0.000 0.864 37 N CB 2.126 40.446 38.487 -0.278 0.000 1.370 37 N HN 0.589 nan 8.380 nan 0.000 0.481 38 S N 1.538 117.083 115.700 -0.259 0.000 2.499 38 S HA 0.436 4.958 4.470 0.086 0.000 0.238 38 S C 0.952 175.182 174.600 -0.617 0.000 1.205 38 S CA 0.144 58.081 58.200 -0.439 0.000 1.203 38 S CB -0.051 62.802 63.200 -0.578 0.000 0.954 38 S HN 0.905 nan 8.310 nan 0.000 0.484 39 G N 0.658 109.209 108.800 -0.416 0.000 2.232 39 G HA2 -0.147 3.864 3.960 0.086 0.000 0.226 39 G HA3 -0.147 3.864 3.960 0.086 0.000 0.226 39 G C -0.218 174.643 174.900 -0.065 0.000 0.996 39 G CA 0.199 45.174 45.100 -0.208 0.000 0.626 39 G HN 1.360 nan 8.290 nan 0.000 0.509 40 Y N -2.202 118.079 120.300 -0.030 0.000 2.620 40 Y HA 0.688 5.291 4.550 0.088 0.000 0.331 40 Y C -0.373 175.546 175.900 0.032 0.000 1.173 40 Y CA -1.411 56.677 58.100 -0.021 0.000 1.076 40 Y CB 0.090 38.538 38.460 -0.021 0.000 1.336 40 Y HN 0.439 nan 8.280 nan 0.000 0.459 41 H N 2.573 121.665 119.070 0.037 0.000 2.964 41 H HA 0.264 4.867 4.556 0.077 0.000 0.328 41 H C -0.045 175.392 175.328 0.183 0.000 1.030 41 H CA 0.629 56.641 56.048 -0.059 0.000 1.445 41 H CB 0.508 30.169 29.762 -0.170 0.000 1.449 41 H HN 0.678 nan 8.280 nan 0.000 0.581 42 F N 1.052 120.692 119.950 -0.517 0.000 2.880 42 F HA 0.443 5.031 4.527 0.102 0.000 0.346 42 F C -0.625 174.965 175.800 -0.350 0.000 1.054 42 F CA -0.755 57.085 58.000 -0.266 0.000 1.151 42 F CB -0.040 38.946 39.000 -0.022 0.000 1.066 42 F HN 0.473 nan 8.300 nan 0.000 0.566 43 c N 0.644 118.555 118.600 -1.149 0.000 3.303 43 c HA 0.715 5.337 4.570 0.086 0.000 0.340 43 c C 0.639 174.520 174.090 -0.347 0.000 1.274 43 c CA -0.645 55.349 56.329 -0.558 0.000 1.234 43 c CB 1.097 43.331 42.510 -0.460 0.000 1.532 43 c HN 0.716 nan 8.230 nan 0.000 0.483 44 G N 0.233 109.053 108.800 0.035 0.000 2.535 44 G HA2 0.793 4.804 3.960 0.086 0.000 0.303 44 G HA3 0.793 4.804 3.960 0.086 0.000 0.303 44 G C -0.139 174.798 174.900 0.061 0.000 1.237 44 G CA 0.291 45.497 45.100 0.177 0.000 0.986 44 G HN 1.450 nan 8.290 nan 0.000 0.494 45 G N -1.892 106.979 108.800 0.118 0.000 2.559 45 G HA2 0.521 4.532 3.960 0.086 0.000 0.291 45 G HA3 0.521 4.532 3.960 0.086 0.000 0.291 45 G C -1.374 173.622 174.900 0.159 0.000 1.424 45 G CA -0.330 44.831 45.100 0.102 0.000 0.786 45 G HN 0.851 nan 8.290 nan 0.000 0.485 46 S N -0.491 115.306 115.700 0.162 0.000 2.561 46 S HA 0.501 5.022 4.470 0.086 0.000 0.303 46 S C -0.727 173.982 174.600 0.181 0.000 1.110 46 S CA -0.479 57.849 58.200 0.212 0.000 1.034 46 S CB 1.663 64.966 63.200 0.173 0.000 1.010 46 S HN 0.724 nan 8.310 nan 0.000 0.482 47 L N 4.992 126.340 121.223 0.208 0.000 2.361 47 L HA 0.430 4.822 4.340 0.086 0.000 0.278 47 L C 0.588 177.547 176.870 0.148 0.000 1.113 47 L CA 0.336 55.279 54.840 0.171 0.000 0.849 47 L CB 0.137 42.295 42.059 0.164 0.000 1.155 47 L HN 0.822 nan 8.230 nan 0.000 0.452 48 I N 1.616 122.270 120.570 0.140 0.000 4.187 48 I HA 0.349 4.570 4.170 0.086 0.000 0.326 48 I C 0.290 176.467 176.117 0.099 0.000 1.302 48 I CA -0.166 61.193 61.300 0.098 0.000 1.196 48 I CB -0.210 37.834 38.000 0.074 0.000 1.095 48 I HN 0.719 nan 8.210 nan 0.000 0.411 49 N N 0.189 118.976 118.700 0.145 0.000 3.277 49 N HA 0.097 4.889 4.740 0.086 0.000 0.278 49 N C 0.327 175.919 175.510 0.137 0.000 1.544 49 N CA 0.045 53.175 53.050 0.133 0.000 0.869 49 N CB 0.904 39.471 38.487 0.133 0.000 1.584 49 N HN -0.059 nan 8.380 nan 0.000 0.564 50 S N -1.237 114.528 115.700 0.108 0.000 2.469 50 S HA -0.217 4.305 4.470 0.086 0.000 0.238 50 S C 1.248 175.878 174.600 0.050 0.000 0.998 50 S CA 1.305 59.549 58.200 0.073 0.000 0.957 50 S CB -0.360 62.872 63.200 0.053 0.000 0.764 50 S HN 0.677 nan 8.310 nan 0.000 0.514 51 Q N -1.200 118.644 119.800 0.073 0.000 2.164 51 Q HA 0.328 4.719 4.340 0.086 0.000 0.226 51 Q C -1.363 174.469 176.000 -0.279 0.000 0.813 51 Q CA -0.415 55.330 55.803 -0.096 0.000 0.978 51 Q CB 0.693 29.345 28.738 -0.143 0.000 1.149 51 Q HN 0.655 nan 8.270 nan 0.000 0.489 52 W N -0.245 121.060 121.300 0.009 0.000 2.998 52 W HA 0.566 5.272 4.660 0.077 0.000 0.335 52 W C -1.075 175.456 176.519 0.020 0.000 1.110 52 W CA -0.673 56.674 57.345 0.004 0.000 1.230 52 W CB 1.621 31.071 29.460 -0.017 0.000 1.405 52 W HN -0.337 nan 8.180 nan 0.000 0.493 53 V N 3.514 123.596 119.914 0.279 0.000 2.604 53 V HA 0.518 4.690 4.120 0.086 0.000 0.305 53 V C -0.534 175.686 176.094 0.210 0.000 1.043 53 V CA -1.113 61.305 62.300 0.196 0.000 0.888 53 V CB 1.819 33.713 31.823 0.119 0.000 0.995 53 V HN 0.275 nan 8.190 nan 0.000 0.429 54 V N 3.644 123.657 119.914 0.165 0.000 2.439 54 V HA 0.673 4.844 4.120 0.086 0.000 0.282 54 V C 0.247 176.407 176.094 0.111 0.000 1.039 54 V CA 0.239 62.627 62.300 0.145 0.000 0.913 54 V CB 1.511 33.411 31.823 0.129 0.000 0.983 54 V HN 0.962 nan 8.190 nan 0.000 0.460 55 S N 2.964 118.717 115.700 0.089 0.000 2.851 55 S HA 0.875 5.396 4.470 0.086 0.000 0.313 55 S C -0.415 174.174 174.600 -0.018 0.000 1.163 55 S CA 0.027 58.246 58.200 0.033 0.000 0.850 55 S CB 1.745 64.952 63.200 0.011 0.000 1.245 55 S HN 1.071 nan 8.310 nan 0.000 0.558 56 A N 0.667 123.425 122.820 -0.104 0.000 2.327 56 A HA 0.704 5.076 4.320 0.086 0.000 0.283 56 A C 1.245 178.675 177.584 -0.256 0.000 1.127 56 A CA 0.201 52.120 52.037 -0.197 0.000 0.810 56 A CB 0.190 18.977 19.000 -0.353 0.000 1.066 56 A HN 1.313 nan 8.150 nan 0.000 0.492 57 A N 1.197 123.803 122.820 -0.357 0.000 1.978 57 A HA -0.191 4.181 4.320 0.086 0.000 0.220 57 A C 1.760 179.093 177.584 -0.418 0.000 1.170 57 A CA 1.858 53.557 52.037 -0.562 0.000 0.636 57 A CB -1.036 17.149 19.000 -1.359 0.000 0.810 57 A HN 1.101 nan 8.150 nan 0.000 0.448 58 H N -2.125 116.791 119.070 -0.255 0.000 2.561 58 H HA -0.015 4.595 4.556 0.090 0.000 0.278 58 H C 1.336 176.728 175.328 0.107 0.000 1.014 58 H CA 1.185 57.257 56.048 0.040 0.000 1.211 58 H CB -0.621 29.227 29.762 0.143 0.000 1.365 58 H HN 0.416 nan 8.280 nan 0.000 0.594 59 c N 0.990 119.481 118.600 -0.182 0.000 2.626 59 c HA 0.045 4.667 4.570 0.086 0.000 0.266 59 c C 0.900 175.085 174.090 0.158 0.000 1.317 59 c CA -0.652 55.703 56.329 0.043 0.000 1.716 59 c CB -2.152 40.344 42.510 -0.022 0.000 1.819 59 c HN 0.579 nan 8.230 nan 0.000 0.578 60 Y N 4.229 124.541 120.300 0.021 0.000 2.717 60 Y HA 0.325 4.926 4.550 0.085 0.000 0.330 60 Y C 0.454 176.349 175.900 -0.008 0.000 1.217 60 Y CA 0.455 58.571 58.100 0.025 0.000 1.506 60 Y CB -0.031 38.437 38.460 0.013 0.000 1.268 60 Y HN 0.510 nan 8.280 nan 0.000 0.561 61 K N 2.430 122.140 120.400 -1.149 0.000 2.615 61 K HA 0.607 4.978 4.320 0.086 0.000 0.291 61 K C -1.288 174.783 176.600 -0.880 0.000 1.017 61 K CA -0.735 54.871 56.287 -1.134 0.000 0.882 61 K CB 0.622 32.704 32.500 -0.696 0.000 1.522 61 K HN 0.554 nan 8.250 nan 0.000 0.412 62 S N -0.780 114.599 115.700 -0.534 0.000 2.669 62 S HA 0.595 5.117 4.470 0.086 0.000 0.270 62 S C 0.865 175.332 174.600 -0.221 0.000 1.225 62 S CA 0.007 58.050 58.200 -0.261 0.000 0.991 62 S CB 0.759 63.885 63.200 -0.123 0.000 0.987 62 S HN 1.682 nan 8.310 nan 0.000 0.552 63 G N 0.341 109.060 108.800 -0.136 0.000 2.256 63 G HA2 -0.198 3.814 3.960 0.086 0.000 0.272 63 G HA3 -0.198 3.814 3.960 0.086 0.000 0.272 63 G C -0.216 174.613 174.900 -0.118 0.000 1.076 63 G CA -0.018 45.008 45.100 -0.122 0.000 0.882 63 G HN 0.781 nan 8.290 nan 0.000 0.497 64 I N 0.216 120.740 120.570 -0.076 0.000 2.371 64 I HA 0.287 4.509 4.170 0.086 0.000 0.290 64 I C 0.680 176.771 176.117 -0.043 0.000 1.028 64 I CA -0.231 61.061 61.300 -0.013 0.000 1.345 64 I CB 1.511 39.539 38.000 0.047 0.000 1.407 64 I HN 0.277 nan 8.210 nan 0.000 0.501 65 Q N 5.761 125.522 119.800 -0.066 0.000 2.307 65 Q HA 0.429 4.821 4.340 0.086 0.000 0.262 65 Q C -1.353 174.590 176.000 -0.095 0.000 0.961 65 Q CA -0.708 55.041 55.803 -0.089 0.000 0.882 65 Q CB 2.000 30.652 28.738 -0.143 0.000 1.264 65 Q HN 0.489 nan 8.270 nan 0.000 0.446 66 V N 5.116 124.997 119.914 -0.054 0.000 2.461 66 V HA 0.349 4.520 4.120 0.086 0.000 0.275 66 V C -0.058 176.041 176.094 0.010 0.000 1.047 66 V CA -0.198 62.080 62.300 -0.035 0.000 0.955 66 V CB 1.093 32.909 31.823 -0.011 0.000 0.988 66 V HN 0.723 nan 8.190 nan 0.000 0.471 67 R N 5.159 125.658 120.500 -0.001 0.000 2.288 67 R HA 0.622 5.014 4.340 0.086 0.000 0.326 67 R C -1.355 175.021 176.300 0.126 0.000 0.959 67 R CA -0.637 55.527 56.100 0.106 0.000 0.834 67 R CB 1.305 31.579 30.300 -0.044 0.000 1.157 67 R HN 0.491 nan 8.270 nan 0.000 0.470 68 L N 0.421 121.739 121.223 0.158 0.000 2.332 68 L HA 0.544 4.936 4.340 0.086 0.000 0.269 68 L C 1.344 178.278 176.870 0.107 0.000 1.016 68 L CA -0.083 54.829 54.840 0.119 0.000 0.809 68 L CB 1.476 43.587 42.059 0.086 0.000 1.280 68 L HN 0.832 nan 8.230 nan 0.000 0.447 69 G N -0.360 108.495 108.800 0.093 0.000 2.179 69 G HA2 -0.212 3.800 3.960 0.086 0.000 0.257 69 G HA3 -0.212 3.800 3.960 0.086 0.000 0.257 69 G C 0.156 175.116 174.900 0.100 0.000 1.010 69 G CA -0.198 44.944 45.100 0.069 0.000 0.736 69 G HN 0.492 nan 8.290 nan 0.000 0.513 70 E N -0.298 120.004 120.200 0.170 0.000 2.313 70 E HA 0.379 4.781 4.350 0.086 0.000 0.276 70 E C 0.747 177.536 176.600 0.314 0.000 1.031 70 E CA -0.044 56.479 56.400 0.204 0.000 0.857 70 E CB 1.665 31.429 29.700 0.106 0.000 1.040 70 E HN 0.358 nan 8.360 nan 0.000 0.408 71 D N 1.229 121.775 120.400 0.242 0.000 3.061 71 D HA -0.065 4.627 4.640 0.086 0.000 0.243 71 D C 0.009 176.510 176.300 0.335 0.000 1.572 71 D CA -0.097 54.075 54.000 0.286 0.000 1.269 71 D CB 0.222 41.106 40.800 0.140 0.000 1.023 71 D HN 0.237 nan 8.370 nan 0.000 0.280 72 N N 1.185 119.989 118.700 0.173 0.000 2.405 72 N HA 0.037 4.829 4.740 0.086 0.000 0.260 72 N C 1.181 176.695 175.510 0.007 0.000 1.152 72 N CA 0.000 53.120 53.050 0.117 0.000 0.948 72 N CB 0.455 38.988 38.487 0.077 0.000 1.111 72 N HN 0.434 nan 8.380 nan 0.000 0.485 73 I N 0.626 121.109 120.570 -0.145 0.000 3.291 73 I HA 0.004 4.225 4.170 0.086 0.000 0.279 73 I C 0.666 176.687 176.117 -0.160 0.000 1.294 73 I CA 0.738 61.849 61.300 -0.315 0.000 1.428 73 I CB -0.185 37.363 38.000 -0.754 0.000 1.070 73 I HN 0.339 nan 8.210 nan 0.000 0.478 74 N N 0.111 118.767 118.700 -0.075 0.000 2.299 74 N HA 0.217 5.009 4.740 0.086 0.000 0.187 74 N C -0.514 174.997 175.510 0.002 0.000 1.099 74 N CA -0.092 52.939 53.050 -0.033 0.000 0.867 74 N CB 1.057 39.535 38.487 -0.014 0.000 0.974 74 N HN 0.110 nan 8.380 nan 0.000 0.477 75 V N 1.350 121.275 119.914 0.017 0.000 2.638 75 V HA 0.273 4.445 4.120 0.086 0.000 0.306 75 V C -0.214 175.912 176.094 0.053 0.000 1.052 75 V CA -0.899 61.421 62.300 0.034 0.000 0.885 75 V CB 2.267 34.108 31.823 0.030 0.000 0.999 75 V HN -0.265 nan 8.190 nan 0.000 0.424 76 V N 4.306 124.255 119.914 0.058 0.000 2.405 76 V HA 0.198 4.370 4.120 0.086 0.000 0.264 76 V C 0.972 177.075 176.094 0.016 0.000 1.048 76 V CA 0.252 62.581 62.300 0.049 0.000 0.966 76 V CB 0.542 32.390 31.823 0.041 0.000 1.015 76 V HN 1.026 nan 8.190 nan 0.000 0.477 77 E N 3.431 123.637 120.200 0.011 0.000 2.460 77 E HA 0.279 4.681 4.350 0.086 0.000 0.200 77 E C 1.608 178.202 176.600 -0.011 0.000 1.011 77 E CA 0.640 57.044 56.400 0.007 0.000 0.912 77 E CB 0.806 30.520 29.700 0.024 0.000 0.953 77 E HN 1.009 nan 8.360 nan 0.000 0.494 78 G N 1.362 110.141 108.800 -0.035 0.000 2.255 78 G HA2 -0.170 3.842 3.960 0.086 0.000 0.196 78 G HA3 -0.170 3.842 3.960 0.086 0.000 0.196 78 G C 0.656 175.520 174.900 -0.060 0.000 0.998 78 G CA -0.180 44.890 45.100 -0.051 0.000 0.656 78 G HN 0.109 nan 8.290 nan 0.000 0.490 79 N N 0.861 119.531 118.700 -0.050 0.000 2.203 79 N HA 0.189 4.980 4.740 0.086 0.000 0.207 79 N C 0.123 175.594 175.510 -0.065 0.000 1.130 79 N CA 0.204 53.227 53.050 -0.045 0.000 0.861 79 N CB 0.697 39.176 38.487 -0.013 0.000 1.005 79 N HN 0.549 nan 8.380 nan 0.000 0.507 80 E N 1.043 121.169 120.200 -0.124 0.000 2.390 80 E HA 0.168 4.570 4.350 0.086 0.000 0.261 80 E C -0.143 176.301 176.600 -0.260 0.000 1.076 80 E CA 0.334 56.627 56.400 -0.179 0.000 0.905 80 E CB 0.809 30.313 29.700 -0.327 0.000 0.984 80 E HN 0.068 nan 8.360 nan 0.000 0.427 81 Q N 1.479 121.190 119.800 -0.149 0.000 2.321 81 Q HA 0.406 4.798 4.340 0.086 0.000 0.270 81 Q C -1.251 174.794 176.000 0.076 0.000 1.032 81 Q CA -0.672 55.057 55.803 -0.123 0.000 0.784 81 Q CB 1.359 30.077 28.738 -0.033 0.000 1.264 81 Q HN 0.356 nan 8.270 nan 0.000 0.448 82 F N 3.255 123.187 119.950 -0.030 0.000 2.388 82 F HA 0.553 5.117 4.527 0.061 0.000 0.358 82 F C -0.082 175.694 175.800 -0.039 0.000 1.122 82 F CA -1.224 56.752 58.000 -0.039 0.000 1.056 82 F CB 0.682 39.656 39.000 -0.042 0.000 1.155 82 F HN 0.332 nan 8.300 nan 0.000 0.461 83 I N 2.083 122.736 120.570 0.138 0.000 2.512 83 I HA 0.226 4.448 4.170 0.086 0.000 0.287 83 I C -0.185 175.934 176.117 0.004 0.000 1.069 83 I CA -0.520 60.809 61.300 0.048 0.000 1.056 83 I CB 2.050 40.060 38.000 0.017 0.000 1.229 83 I HN 0.322 nan 8.210 nan 0.000 0.429 84 S N 3.819 119.512 115.700 -0.012 0.000 2.572 84 S HA 0.443 4.964 4.470 0.086 0.000 0.279 84 S C 0.419 174.986 174.600 -0.055 0.000 1.341 84 S CA -0.607 57.571 58.200 -0.036 0.000 1.043 84 S CB 1.134 64.313 63.200 -0.035 0.000 0.887 84 S HN 0.683 nan 8.310 nan 0.000 0.516 85 A N 2.061 124.846 122.820 -0.058 0.000 2.440 85 A HA 0.383 4.754 4.320 0.086 0.000 0.251 85 A C 1.246 178.784 177.584 -0.077 0.000 1.089 85 A CA -0.239 51.752 52.037 -0.077 0.000 0.779 85 A CB 0.126 19.095 19.000 -0.051 0.000 1.022 85 A HN 0.914 nan 8.150 nan 0.000 0.492 86 S N 1.044 116.677 115.700 -0.112 0.000 2.486 86 S HA 0.182 4.704 4.470 0.086 0.000 0.220 86 S C 0.431 174.992 174.600 -0.065 0.000 1.011 86 S CA 0.584 58.729 58.200 -0.091 0.000 0.921 86 S CB -0.320 62.810 63.200 -0.117 0.000 0.785 86 S HN 0.937 nan 8.310 nan 0.000 0.517 87 K N -0.429 119.926 120.400 -0.076 0.000 2.610 87 K HA 0.602 4.973 4.320 0.086 0.000 0.278 87 K C -1.734 174.885 176.600 0.033 0.000 0.964 87 K CA -0.659 55.624 56.287 -0.006 0.000 0.859 87 K CB 1.278 33.781 32.500 0.005 0.000 1.434 87 K HN -0.081 nan 8.250 nan 0.000 0.410 88 S N 1.463 117.237 115.700 0.123 0.000 2.513 88 S HA 0.612 5.133 4.470 0.086 0.000 0.299 88 S C -0.729 173.991 174.600 0.200 0.000 1.087 88 S CA -0.841 57.474 58.200 0.191 0.000 1.012 88 S CB 0.763 64.129 63.200 0.277 0.000 1.044 88 S HN 0.498 nan 8.310 nan 0.000 0.485 89 I N 2.678 123.392 120.570 0.239 0.000 2.466 89 I HA 0.302 4.524 4.170 0.086 0.000 0.279 89 I C -0.690 175.596 176.117 0.282 0.000 1.033 89 I CA -0.701 60.740 61.300 0.235 0.000 1.123 89 I CB 1.501 39.648 38.000 0.245 0.000 1.237 89 I HN 0.242 nan 8.210 nan 0.000 0.460 90 V N 5.070 125.078 119.914 0.156 0.000 2.686 90 V HA 0.067 4.239 4.120 0.086 0.000 0.295 90 V C 0.778 176.958 176.094 0.143 0.000 1.055 90 V CA -0.365 61.996 62.300 0.101 0.000 1.050 90 V CB 0.842 32.638 31.823 -0.044 0.000 0.984 90 V HN 0.602 nan 8.190 nan 0.000 0.482 91 H N 8.022 127.043 119.070 -0.082 0.000 3.094 91 H HA 0.004 4.610 4.556 0.084 0.000 0.320 91 H C -1.413 173.836 175.328 -0.131 0.000 1.000 91 H CA -0.895 54.924 56.048 -0.381 0.000 1.413 91 H CB 1.517 30.871 29.762 -0.680 0.000 1.405 91 H HN 0.422 nan 8.280 nan 0.000 0.586 92 P HA -0.088 nan 4.420 nan 0.000 0.219 92 P C 0.695 178.028 177.300 0.055 0.000 1.146 92 P CA 0.923 63.959 63.100 -0.107 0.000 0.808 92 P CB 0.419 32.024 31.700 -0.158 0.000 0.779 93 S N -1.979 113.883 115.700 0.269 0.000 2.568 93 S HA 0.083 4.604 4.470 0.086 0.000 0.232 93 S C 0.240 174.940 174.600 0.166 0.000 0.975 93 S CA -0.596 57.730 58.200 0.209 0.000 0.949 93 S CB -0.778 62.548 63.200 0.210 0.000 0.829 93 S HN 0.101 nan 8.310 nan 0.000 0.479 94 Y N 4.142 124.479 120.300 0.061 0.000 2.632 94 Y HA 0.207 4.811 4.550 0.091 0.000 0.329 94 Y C 0.124 176.014 175.900 -0.015 0.000 1.174 94 Y CA -0.553 57.541 58.100 -0.010 0.000 1.469 94 Y CB 0.101 38.557 38.460 -0.007 0.000 1.242 94 Y HN 0.061 nan 8.280 nan 0.000 0.540 95 N N 3.845 122.211 118.700 -0.558 0.000 2.476 95 N HA 0.069 4.861 4.740 0.086 0.000 0.257 95 N C 0.284 175.252 175.510 -0.904 0.000 0.970 95 N CA 0.278 52.974 53.050 -0.590 0.000 0.938 95 N CB 1.344 39.664 38.487 -0.279 0.000 1.144 95 N HN 0.768 nan 8.380 nan 0.000 0.500 96 S N 2.840 117.988 115.700 -0.920 0.000 2.481 96 S HA -0.056 4.465 4.470 0.086 0.000 0.231 96 S C 1.122 175.543 174.600 -0.299 0.000 0.996 96 S CA 0.674 58.510 58.200 -0.607 0.000 0.942 96 S CB -0.188 62.858 63.200 -0.257 0.000 0.768 96 S HN 0.653 nan 8.310 nan 0.000 0.520 97 N N 1.501 120.032 118.700 -0.282 0.000 2.173 97 N HA -0.039 4.753 4.740 0.086 0.000 0.184 97 N C 1.808 177.161 175.510 -0.263 0.000 1.025 97 N CA 1.560 54.478 53.050 -0.220 0.000 0.852 97 N CB -0.236 38.147 38.487 -0.173 0.000 0.998 97 N HN 0.690 nan 8.380 nan 0.000 0.427 98 T N -1.270 113.124 114.554 -0.267 0.000 3.065 98 T HA 0.229 4.630 4.350 0.086 0.000 0.252 98 T C 0.958 175.464 174.700 -0.323 0.000 1.099 98 T CA -0.078 61.854 62.100 -0.281 0.000 1.063 98 T CB -0.119 68.636 68.868 -0.187 0.000 0.948 98 T HN 0.179 nan 8.240 nan 0.000 0.506 99 L N -0.117 120.948 121.223 -0.263 0.000 4.429 99 L HA -0.182 4.210 4.340 0.086 0.000 0.422 99 L C 0.192 177.092 176.870 0.051 0.000 1.149 99 L CA 0.150 54.944 54.840 -0.076 0.000 0.972 99 L CB -2.405 39.556 42.059 -0.164 0.000 2.059 99 L HN 0.376 nan 8.230 nan 0.000 0.870 100 N N 2.170 120.856 118.700 -0.023 0.000 2.492 100 N HA 0.084 4.876 4.740 0.086 0.000 0.262 100 N C 0.725 176.290 175.510 0.091 0.000 1.202 100 N CA 0.696 53.770 53.050 0.039 0.000 0.926 100 N CB 0.258 38.740 38.487 -0.008 0.000 1.078 100 N HN 0.248 nan 8.380 nan 0.000 0.454 101 N N 0.987 119.733 118.700 0.078 0.000 2.756 101 N HA -0.221 4.571 4.740 0.086 0.000 0.248 101 N C -1.273 174.202 175.510 -0.058 0.000 1.062 101 N CA 0.405 53.405 53.050 -0.083 0.000 0.696 101 N CB -1.099 37.251 38.487 -0.229 0.000 0.946 101 N HN 0.640 nan 8.380 nan 0.000 0.548 102 D N 1.333 121.742 120.400 0.014 0.000 2.608 102 D HA 0.409 5.101 4.640 0.086 0.000 0.224 102 D C 0.025 176.203 176.300 -0.203 0.000 1.123 102 D CA 0.116 54.106 54.000 -0.017 0.000 1.030 102 D CB -0.233 40.680 40.800 0.189 0.000 1.093 102 D HN 0.503 nan 8.370 nan 0.000 0.497 103 I N 2.358 122.732 120.570 -0.327 0.000 2.752 103 I HA 0.401 4.623 4.170 0.086 0.000 0.295 103 I C -1.514 174.540 176.117 -0.105 0.000 1.219 103 I CA -0.876 60.271 61.300 -0.255 0.000 1.030 103 I CB 1.513 39.233 38.000 -0.467 0.000 1.259 103 I HN 0.191 nan 8.210 nan 0.000 0.423 104 M N 6.653 126.294 119.600 0.067 0.000 2.520 104 M HA 0.587 5.118 4.480 0.086 0.000 0.283 104 M C -2.340 174.126 176.300 0.276 0.000 1.237 104 M CA -0.795 54.634 55.300 0.214 0.000 0.885 104 M CB 2.399 35.062 32.600 0.105 0.000 1.727 104 M HN 0.425 nan 8.290 nan 0.000 0.468 105 L N 2.901 124.321 121.223 0.329 0.000 2.334 105 L HA 0.707 5.099 4.340 0.086 0.000 0.276 105 L C -1.085 175.996 176.870 0.352 0.000 1.014 105 L CA -0.745 54.285 54.840 0.317 0.000 0.815 105 L CB 2.158 44.335 42.059 0.196 0.000 1.268 105 L HN 0.693 nan 8.230 nan 0.000 0.428 106 I N 2.881 123.642 120.570 0.318 0.000 2.466 106 I HA 0.350 4.571 4.170 0.086 0.000 0.289 106 I C -0.403 175.652 176.117 -0.104 0.000 1.026 106 I CA -0.607 60.767 61.300 0.124 0.000 1.078 106 I CB 2.044 40.090 38.000 0.076 0.000 1.249 106 I HN 0.493 nan 8.210 nan 0.000 0.429 107 K N 6.845 126.966 120.400 -0.465 0.000 2.156 107 K HA 0.584 4.955 4.320 0.086 0.000 0.271 107 K C -0.934 175.376 176.600 -0.484 0.000 0.995 107 K CA -0.600 55.095 56.287 -0.986 0.000 0.890 107 K CB 1.141 32.794 32.500 -1.411 0.000 1.073 107 K HN 0.557 nan 8.250 nan 0.000 0.454 108 L N 4.862 125.830 121.223 -0.426 0.000 2.371 108 L HA 0.166 4.557 4.340 0.086 0.000 0.272 108 L C 1.367 178.113 176.870 -0.206 0.000 1.124 108 L CA -0.243 54.459 54.840 -0.230 0.000 0.816 108 L CB 0.905 42.871 42.059 -0.155 0.000 1.129 108 L HN 0.742 nan 8.230 nan 0.000 0.448 109 K N 0.936 121.257 120.400 -0.131 0.000 2.152 109 K HA -0.092 4.280 4.320 0.086 0.000 0.206 109 K C 0.533 177.084 176.600 -0.083 0.000 1.048 109 K CA 1.157 57.384 56.287 -0.099 0.000 0.933 109 K CB 0.064 32.526 32.500 -0.064 0.000 0.721 109 K HN 0.772 nan 8.250 nan 0.000 0.447 110 S N -0.948 114.709 115.700 -0.073 0.000 2.569 110 S HA 0.640 5.161 4.470 0.086 0.000 0.280 110 S C -0.741 173.827 174.600 -0.053 0.000 1.111 110 S CA -1.198 56.970 58.200 -0.053 0.000 0.887 110 S CB 2.090 65.270 63.200 -0.032 0.000 1.095 110 S HN 0.125 nan 8.310 nan 0.000 0.476 111 A N 1.499 124.296 122.820 -0.037 0.000 2.477 111 A HA 0.650 5.022 4.320 0.086 0.000 0.246 111 A C 0.835 178.413 177.584 -0.010 0.000 1.078 111 A CA -0.040 51.984 52.037 -0.023 0.000 0.770 111 A CB -0.672 18.326 19.000 -0.004 0.000 1.011 111 A HN 1.701 nan 8.150 nan 0.000 0.494 112 A N 2.478 125.297 122.820 -0.001 0.000 2.483 112 A HA 0.443 4.814 4.320 0.086 0.000 0.238 112 A C 0.882 178.473 177.584 0.011 0.000 1.070 112 A CA 0.462 52.505 52.037 0.009 0.000 0.770 112 A CB 0.007 19.022 19.000 0.025 0.000 1.008 112 A HN 1.351 nan 8.150 nan 0.000 0.497 113 S N 2.044 117.748 115.700 0.006 0.000 2.422 113 S HA 0.402 4.924 4.470 0.086 0.000 0.283 113 S C -0.103 174.505 174.600 0.014 0.000 1.163 113 S CA -0.491 57.712 58.200 0.006 0.000 1.054 113 S CB -0.854 62.343 63.200 -0.004 0.000 0.967 113 S HN 0.471 nan 8.310 nan 0.000 0.499 114 L N 5.775 127.011 121.223 0.021 0.000 2.349 114 L HA 0.462 4.854 4.340 0.086 0.000 0.275 114 L C 0.312 177.197 176.870 0.023 0.000 1.115 114 L CA -0.536 54.322 54.840 0.029 0.000 0.820 114 L CB 0.453 42.534 42.059 0.037 0.000 1.135 114 L HN 0.810 nan 8.230 nan 0.000 0.445 115 N N -0.937 117.779 118.700 0.026 0.000 3.364 115 N HA 0.145 4.937 4.740 0.086 0.000 0.294 115 N C 0.275 175.800 175.510 0.026 0.000 1.562 115 N CA -0.252 52.811 53.050 0.021 0.000 0.862 115 N CB 0.507 39.001 38.487 0.012 0.000 1.691 115 N HN 0.303 nan 8.380 nan 0.000 0.572 116 S N -0.932 114.780 115.700 0.021 0.000 2.442 116 S HA -0.060 4.461 4.470 0.086 0.000 0.236 116 S C 1.175 175.788 174.600 0.022 0.000 1.007 116 S CA 0.676 58.890 58.200 0.023 0.000 0.965 116 S CB -0.406 62.804 63.200 0.018 0.000 0.773 116 S HN 0.561 nan 8.310 nan 0.000 0.504 117 R N -0.058 120.452 120.500 0.018 0.000 2.308 117 R HA 0.347 4.739 4.340 0.086 0.000 0.202 117 R C -0.698 175.613 176.300 0.019 0.000 0.898 117 R CA 0.161 56.269 56.100 0.013 0.000 1.046 117 R CB 0.761 31.066 30.300 0.009 0.000 1.026 117 R HN 0.265 nan 8.270 nan 0.000 0.512 118 V N 1.219 121.151 119.914 0.029 0.000 2.419 118 V HA 0.631 4.802 4.120 0.086 0.000 0.287 118 V C -0.791 175.338 176.094 0.060 0.000 1.017 118 V CA -0.775 61.551 62.300 0.043 0.000 0.844 118 V CB 1.391 33.236 31.823 0.037 0.000 1.011 118 V HN 0.173 nan 8.190 nan 0.000 0.429 119 A N 3.398 126.270 122.820 0.088 0.000 2.549 119 A HA 0.889 5.260 4.320 0.086 0.000 0.297 119 A C -0.080 177.597 177.584 0.155 0.000 1.061 119 A CA -0.409 51.693 52.037 0.107 0.000 0.690 119 A CB 1.954 21.018 19.000 0.108 0.000 1.287 119 A HN 0.955 nan 8.150 nan 0.000 0.402 120 S N 0.562 116.336 115.700 0.124 0.000 2.603 120 S HA 0.604 5.125 4.470 0.086 0.000 0.268 120 S C -0.102 174.556 174.600 0.096 0.000 1.317 120 S CA -0.239 58.034 58.200 0.121 0.000 1.012 120 S CB 0.829 64.080 63.200 0.085 0.000 0.926 120 S HN 1.238 nan 8.310 nan 0.000 0.539 121 I N 1.459 122.044 120.570 0.025 0.000 2.377 121 I HA 0.403 4.625 4.170 0.086 0.000 0.293 121 I C -0.052 176.013 176.117 -0.088 0.000 0.987 121 I CA -0.151 61.066 61.300 -0.139 0.000 1.185 121 I CB 1.628 39.315 38.000 -0.521 0.000 1.341 121 I HN 0.789 nan 8.210 nan 0.000 0.455 122 S N 6.921 122.573 115.700 -0.079 0.000 2.560 122 S HA 0.337 4.859 4.470 0.086 0.000 0.284 122 S C 0.036 174.606 174.600 -0.049 0.000 1.327 122 S CA -0.419 57.752 58.200 -0.047 0.000 1.055 122 S CB 0.115 63.292 63.200 -0.038 0.000 0.868 122 S HN 0.475 nan 8.310 nan 0.000 0.506 123 L N 4.385 125.594 121.223 -0.023 0.000 2.436 123 L HA 0.316 4.707 4.340 0.086 0.000 0.265 123 L C -1.805 175.060 176.870 -0.008 0.000 1.168 123 L CA -1.894 52.943 54.840 -0.005 0.000 0.815 123 L CB -0.060 42.006 42.059 0.010 0.000 1.109 123 L HN 0.390 nan 8.230 nan 0.000 0.462 124 P HA 0.076 nan 4.420 nan 0.000 0.274 124 P C 0.220 177.517 177.300 -0.004 0.000 1.231 124 P CA -0.362 62.733 63.100 -0.007 0.000 0.790 124 P CB 0.794 32.491 31.700 -0.005 0.000 0.951 125 T N -2.407 112.139 114.554 -0.012 0.000 3.051 125 T HA 0.128 4.529 4.350 0.086 0.000 0.255 125 T C 0.768 175.460 174.700 -0.013 0.000 1.085 125 T CA 0.421 62.514 62.100 -0.011 0.000 1.109 125 T CB -0.305 68.555 68.868 -0.013 0.000 0.921 125 T HN 0.614 nan 8.240 nan 0.000 0.488 126 S N -0.563 115.125 115.700 -0.021 0.000 2.579 126 S HA 0.564 5.085 4.470 0.086 0.000 0.272 126 S C -0.528 174.049 174.600 -0.039 0.000 1.141 126 S CA -1.092 57.092 58.200 -0.027 0.000 0.843 126 S CB 0.944 64.127 63.200 -0.030 0.000 1.122 126 S HN 0.360 nan 8.310 nan 0.000 0.468 127 c N 2.361 120.933 118.600 -0.046 0.000 2.662 127 c HA 0.707 5.328 4.570 0.086 0.000 0.420 127 c C 1.426 175.452 174.090 -0.107 0.000 1.314 127 c CA -0.013 56.271 56.329 -0.074 0.000 1.963 127 c CB -0.747 41.723 42.510 -0.066 0.000 2.686 127 c HN 1.033 nan 8.230 nan 0.000 0.609 128 A N 3.476 126.196 122.820 -0.167 0.000 2.322 128 A HA 0.574 4.945 4.320 0.086 0.000 0.269 128 A C 0.345 177.809 177.584 -0.200 0.000 1.094 128 A CA -0.088 51.839 52.037 -0.183 0.000 0.807 128 A CB 0.289 19.153 19.000 -0.227 0.000 1.047 128 A HN 0.886 nan 8.150 nan 0.000 0.487 129 S N 0.155 115.767 115.700 -0.148 0.000 2.654 129 S HA 0.593 5.115 4.470 0.086 0.000 0.283 129 S C 0.571 175.095 174.600 -0.127 0.000 1.180 129 S CA -0.066 58.061 58.200 -0.121 0.000 1.021 129 S CB 1.396 64.550 63.200 -0.077 0.000 1.018 129 S HN 1.323 nan 8.310 nan 0.000 0.532 130 A N 0.760 123.523 122.820 -0.095 0.000 2.565 130 A HA 0.453 4.824 4.320 0.086 0.000 0.237 130 A C 1.526 179.074 177.584 -0.060 0.000 1.053 130 A CA 0.568 52.564 52.037 -0.068 0.000 0.755 130 A CB -1.142 17.837 19.000 -0.035 0.000 0.980 130 A HN 1.812 nan 8.150 nan 0.000 0.506 131 G N 1.573 110.338 108.800 -0.058 0.000 2.258 131 G HA2 -0.216 3.796 3.960 0.086 0.000 0.233 131 G HA3 -0.216 3.796 3.960 0.086 0.000 0.233 131 G C 0.521 175.389 174.900 -0.054 0.000 1.006 131 G CA 0.399 45.470 45.100 -0.049 0.000 0.620 131 G HN 1.343 nan 8.290 nan 0.000 0.511 132 T N 3.414 117.924 114.554 -0.072 0.000 2.902 132 T HA 0.410 4.812 4.350 0.086 0.000 0.301 132 T C 0.310 174.972 174.700 -0.063 0.000 1.012 132 T CA 0.232 62.289 62.100 -0.072 0.000 1.151 132 T CB 1.168 69.976 68.868 -0.100 0.000 0.946 132 T HN 0.305 nan 8.240 nan 0.000 0.542 133 Q N 1.744 121.520 119.800 -0.039 0.000 2.286 133 Q HA 0.349 4.740 4.340 0.086 0.000 0.257 133 Q C -0.428 175.559 176.000 -0.020 0.000 0.941 133 Q CA -0.093 55.698 55.803 -0.021 0.000 0.912 133 Q CB 1.056 29.797 28.738 0.003 0.000 1.192 133 Q HN 0.735 nan 8.270 nan 0.000 0.410 134 c N 2.026 120.616 118.600 -0.016 0.000 2.971 134 c HA 0.632 5.253 4.570 0.086 0.000 0.310 134 c C -0.492 173.608 174.090 0.018 0.000 1.285 134 c CA -0.895 55.426 56.329 -0.014 0.000 1.593 134 c CB 1.470 43.953 42.510 -0.044 0.000 2.076 134 c HN 0.765 nan 8.230 nan 0.000 0.472 135 L N 2.291 123.532 121.223 0.029 0.000 2.305 135 L HA 0.730 5.121 4.340 0.086 0.000 0.284 135 L C -0.857 176.026 176.870 0.022 0.000 1.013 135 L CA 0.020 54.891 54.840 0.052 0.000 0.819 135 L CB 0.416 42.529 42.059 0.090 0.000 1.227 135 L HN 0.582 nan 8.230 nan 0.000 0.417 136 I N 4.250 124.816 120.570 -0.007 0.000 2.441 136 I HA 0.655 4.876 4.170 0.086 0.000 0.295 136 I C -0.298 175.783 176.117 -0.059 0.000 0.994 136 I CA -0.347 60.937 61.300 -0.027 0.000 1.144 136 I CB 1.964 39.941 38.000 -0.038 0.000 1.314 136 I HN 0.736 nan 8.210 nan 0.000 0.445 137 S N 3.241 118.902 115.700 -0.065 0.000 2.556 137 S HA 1.002 5.524 4.470 0.086 0.000 0.271 137 S C -0.569 173.920 174.600 -0.185 0.000 1.135 137 S CA -0.703 57.388 58.200 -0.182 0.000 0.858 137 S CB 2.427 65.481 63.200 -0.244 0.000 1.114 137 S HN 1.152 nan 8.310 nan 0.000 0.468 138 G N -0.134 108.466 108.800 -0.334 0.000 2.316 138 G HA2 0.389 4.400 3.960 0.086 0.000 0.296 138 G HA3 0.389 4.400 3.960 0.086 0.000 0.296 138 G C -1.416 173.267 174.900 -0.360 0.000 1.399 138 G CA -0.796 44.137 45.100 -0.277 0.000 0.833 138 G HN 0.644 nan 8.290 nan 0.000 0.565 139 W N 1.241 122.514 121.300 -0.045 0.000 3.067 139 W HA 0.399 5.074 4.660 0.025 0.000 0.417 139 W C 1.060 177.615 176.519 0.060 0.000 1.029 139 W CA -0.141 57.141 57.345 -0.105 0.000 1.992 139 W CB 0.837 30.046 29.460 -0.419 0.000 1.122 139 W HN 0.806 nan 8.180 nan 0.000 0.681 140 G N 1.181 110.134 108.800 0.255 0.000 2.653 140 G HA2 -0.071 3.940 3.960 0.086 0.000 0.265 140 G HA3 -0.071 3.940 3.960 0.086 0.000 0.265 140 G C 0.114 174.955 174.900 -0.098 0.000 1.237 140 G CA -0.409 44.828 45.100 0.228 0.000 0.946 140 G HN -0.053 nan 8.290 nan 0.000 0.522 141 N N -0.752 117.689 118.700 -0.432 0.000 2.293 141 N HA -0.041 4.751 4.740 0.086 0.000 0.253 141 N C 1.545 176.892 175.510 -0.271 0.000 1.248 141 N CA 0.852 53.499 53.050 -0.672 0.000 0.845 141 N CB 0.886 39.069 38.487 -0.507 0.000 1.073 141 N HN 0.497 nan 8.380 nan 0.000 0.464 142 T N -0.799 113.620 114.554 -0.226 0.000 3.069 142 T HA 0.221 4.623 4.350 0.086 0.000 0.252 142 T C 0.209 174.863 174.700 -0.076 0.000 1.053 142 T CA 0.057 62.092 62.100 -0.109 0.000 0.964 142 T CB 0.225 69.048 68.868 -0.074 0.000 1.005 142 T HN 0.208 nan 8.240 nan 0.000 0.532 143 K N 1.841 122.187 120.400 -0.090 0.000 2.207 143 K HA 0.473 4.844 4.320 0.086 0.000 0.255 143 K C 0.868 177.449 176.600 -0.033 0.000 0.941 143 K CA -0.266 55.992 56.287 -0.048 0.000 0.825 143 K CB 1.950 34.426 32.500 -0.040 0.000 1.119 143 K HN 0.214 nan 8.250 nan 0.000 0.430 144 S N -0.372 115.321 115.700 -0.011 0.000 2.478 144 S HA 0.073 4.594 4.470 0.086 0.000 0.222 144 S C 0.529 175.134 174.600 0.009 0.000 1.008 144 S CA -0.005 58.197 58.200 0.003 0.000 0.928 144 S CB 0.248 63.454 63.200 0.011 0.000 0.781 144 S HN 0.361 nan 8.310 nan 0.000 0.518 145 S N 0.717 116.420 115.700 0.005 0.000 2.647 145 S HA 0.729 5.250 4.470 0.086 0.000 0.300 145 S C 0.190 174.795 174.600 0.009 0.000 1.129 145 S CA -0.186 58.021 58.200 0.011 0.000 1.029 145 S CB 1.261 64.468 63.200 0.012 0.000 1.007 145 S HN 1.064 nan 8.310 nan 0.000 0.484 146 G N 2.358 111.168 108.800 0.016 0.000 2.660 146 G HA2 -0.072 3.940 3.960 0.086 0.000 0.215 146 G HA3 -0.072 3.940 3.960 0.086 0.000 0.215 146 G C -0.785 174.125 174.900 0.017 0.000 1.345 146 G CA -0.538 44.575 45.100 0.021 0.000 0.877 146 G HN 0.845 nan 8.290 nan 0.000 0.549 147 T N 0.081 114.651 114.554 0.027 0.000 2.928 147 T HA 0.672 5.074 4.350 0.086 0.000 0.296 147 T C -0.626 174.092 174.700 0.031 0.000 1.000 147 T CA 0.383 62.503 62.100 0.034 0.000 0.989 147 T CB 1.630 70.585 68.868 0.145 0.000 1.005 147 T HN 1.457 nan 8.240 nan 0.000 0.442 148 S N 2.672 118.335 115.700 -0.063 0.000 2.720 148 S HA 0.580 5.101 4.470 0.086 0.000 0.278 148 S C -1.704 172.823 174.600 -0.123 0.000 1.172 148 S CA -0.593 57.602 58.200 -0.009 0.000 1.019 148 S CB 0.480 63.675 63.200 -0.008 0.000 1.049 148 S HN 0.571 nan 8.310 nan 0.000 0.483 149 Y N 5.013 125.345 120.300 0.054 0.000 2.326 149 Y HA 0.463 5.062 4.550 0.082 0.000 0.337 149 Y C -1.590 174.351 175.900 0.068 0.000 1.023 149 Y CA -1.520 56.622 58.100 0.070 0.000 1.143 149 Y CB 1.116 39.624 38.460 0.080 0.000 1.183 149 Y HN 0.509 nan 8.280 nan 0.000 0.485 150 P HA 0.139 nan 4.420 nan 0.000 0.276 150 P C -0.471 176.954 177.300 0.209 0.000 1.244 150 P CA -0.285 62.903 63.100 0.146 0.000 0.801 150 P CB 1.758 33.513 31.700 0.093 0.000 1.006 151 D N -0.309 120.191 120.400 0.167 0.000 2.240 151 D HA 0.017 4.708 4.640 0.086 0.000 0.206 151 D C 0.880 177.348 176.300 0.281 0.000 0.963 151 D CA 0.854 54.948 54.000 0.155 0.000 0.863 151 D CB 0.294 41.147 40.800 0.089 0.000 0.973 151 D HN 0.267 nan 8.370 nan 0.000 0.501 152 V N -0.252 119.812 119.914 0.251 0.000 2.973 152 V HA 0.397 4.569 4.120 0.086 0.000 0.314 152 V C 0.103 176.254 176.094 0.094 0.000 1.066 152 V CA -1.222 61.231 62.300 0.255 0.000 1.021 152 V CB 1.628 33.515 31.823 0.107 0.000 1.076 152 V HN -0.134 nan 8.190 nan 0.000 0.462 153 L N 2.989 124.136 121.223 -0.127 0.000 2.410 153 L HA 0.414 4.806 4.340 0.086 0.000 0.273 153 L C 0.207 176.797 176.870 -0.466 0.000 1.152 153 L CA 0.592 54.988 54.840 -0.740 0.000 0.855 153 L CB -0.030 41.562 42.059 -0.779 0.000 1.129 153 L HN 0.731 nan 8.230 nan 0.000 0.463 154 K N 3.955 124.056 120.400 -0.497 0.000 2.156 154 K HA 0.539 4.911 4.320 0.086 0.000 0.250 154 K C -1.097 175.235 176.600 -0.447 0.000 0.955 154 K CA -0.442 55.619 56.287 -0.376 0.000 0.855 154 K CB 1.727 34.081 32.500 -0.244 0.000 1.101 154 K HN 0.608 nan 8.250 nan 0.000 0.434 155 c N 1.606 119.844 118.600 -0.603 0.000 2.802 155 c HA 0.670 5.291 4.570 0.086 0.000 0.307 155 c C -1.098 172.650 174.090 -0.570 0.000 1.222 155 c CA -0.817 55.092 56.329 -0.699 0.000 1.580 155 c CB 1.435 43.271 42.510 -1.122 0.000 2.119 155 c HN 0.737 nan 8.230 nan 0.000 0.479 156 L N 2.638 123.742 121.223 -0.197 0.000 2.505 156 L HA 0.510 4.902 4.340 0.086 0.000 0.266 156 L C -0.924 176.044 176.870 0.163 0.000 0.954 156 L CA -0.165 54.717 54.840 0.070 0.000 0.852 156 L CB 1.157 43.259 42.059 0.073 0.000 1.282 156 L HN 0.619 nan 8.230 nan 0.000 0.403 157 K N 4.051 124.618 120.400 0.279 0.000 2.227 157 K HA 0.859 5.230 4.320 0.086 0.000 0.280 157 K C -0.864 175.878 176.600 0.237 0.000 1.041 157 K CA -0.316 56.097 56.287 0.210 0.000 0.905 157 K CB 1.522 34.136 32.500 0.190 0.000 1.068 157 K HN 0.719 nan 8.250 nan 0.000 0.470 158 A N 4.329 127.224 122.820 0.125 0.000 2.547 158 A HA 0.559 4.930 4.320 0.086 0.000 0.297 158 A C -2.827 174.697 177.584 -0.099 0.000 1.056 158 A CA -1.503 50.539 52.037 0.009 0.000 0.688 158 A CB 1.505 20.505 19.000 0.000 0.000 1.282 158 A HN 0.432 nan 8.150 nan 0.000 0.400 159 P HA 0.466 nan 4.420 nan 0.000 0.286 159 P C -0.460 176.773 177.300 -0.113 0.000 1.261 159 P CA -0.246 62.767 63.100 -0.145 0.000 0.821 159 P CB 0.803 32.408 31.700 -0.157 0.000 1.013 160 I N 2.474 123.002 120.570 -0.069 0.000 2.648 160 I HA 0.037 4.259 4.170 0.086 0.000 0.284 160 I C 0.929 177.038 176.117 -0.013 0.000 1.153 160 I CA -0.003 61.287 61.300 -0.016 0.000 1.426 160 I CB -0.013 37.899 38.000 -0.145 0.000 1.381 160 I HN 0.118 nan 8.210 nan 0.000 0.571 161 L N 5.265 126.518 121.223 0.051 0.000 2.399 161 L HA 0.319 4.711 4.340 0.086 0.000 0.265 161 L C 0.701 177.596 176.870 0.042 0.000 1.089 161 L CA -0.694 54.164 54.840 0.029 0.000 0.802 161 L CB 1.304 43.386 42.059 0.038 0.000 1.180 161 L HN 0.680 nan 8.230 nan 0.000 0.454 162 S N -1.088 114.626 115.700 0.024 0.000 2.568 162 S HA -0.070 4.452 4.470 0.086 0.000 0.282 162 S C 0.621 175.252 174.600 0.051 0.000 1.338 162 S CA -0.372 57.843 58.200 0.026 0.000 1.045 162 S CB 1.003 64.212 63.200 0.015 0.000 0.873 162 S HN 0.755 nan 8.310 nan 0.000 0.516 163 D N 2.029 122.460 120.400 0.052 0.000 2.149 163 D HA -0.181 4.511 4.640 0.086 0.000 0.198 163 D C 2.156 178.493 176.300 0.062 0.000 0.990 163 D CA 2.093 56.134 54.000 0.068 0.000 0.839 163 D CB -0.348 40.486 40.800 0.057 0.000 0.948 163 D HN 0.701 nan 8.370 nan 0.000 0.460 164 S N -0.677 115.049 115.700 0.043 0.000 2.368 164 S HA -0.198 4.324 4.470 0.086 0.000 0.224 164 S C 2.173 176.795 174.600 0.037 0.000 1.029 164 S CA 1.553 59.776 58.200 0.038 0.000 0.988 164 S CB -0.899 62.316 63.200 0.025 0.000 0.838 164 S HN 0.353 nan 8.310 nan 0.000 0.462 165 S N 0.710 116.430 115.700 0.033 0.000 2.383 165 S HA -0.115 4.407 4.470 0.086 0.000 0.227 165 S C 2.135 176.757 174.600 0.037 0.000 1.026 165 S CA 0.782 58.997 58.200 0.025 0.000 0.981 165 S CB -1.364 61.846 63.200 0.016 0.000 0.818 165 S HN 0.681 nan 8.310 nan 0.000 0.472 166 c N 2.197 120.839 118.600 0.069 0.000 2.436 166 c HA 0.038 4.659 4.570 0.086 0.000 0.277 166 c C 2.753 176.932 174.090 0.147 0.000 1.241 166 c CA 1.261 57.660 56.329 0.116 0.000 1.721 166 c CB -1.223 41.363 42.510 0.127 0.000 2.043 166 c HN 0.660 nan 8.230 nan 0.000 0.472 167 K N 0.465 120.935 120.400 0.118 0.000 2.097 167 K HA -0.105 4.266 4.320 0.086 0.000 0.206 167 K C 2.205 178.860 176.600 0.092 0.000 1.049 167 K CA 1.790 58.150 56.287 0.121 0.000 0.933 167 K CB -0.223 32.331 32.500 0.091 0.000 0.717 167 K HN 0.462 nan 8.250 nan 0.000 0.442 168 S N 0.818 116.549 115.700 0.051 0.000 2.383 168 S HA -0.103 4.418 4.470 0.086 0.000 0.227 168 S C 2.086 176.671 174.600 -0.025 0.000 1.026 168 S CA 1.105 59.315 58.200 0.017 0.000 0.981 168 S CB -0.103 63.100 63.200 0.005 0.000 0.818 168 S HN 0.423 nan 8.310 nan 0.000 0.472 169 A N 0.104 122.882 122.820 -0.069 0.000 1.930 169 A HA 0.037 4.408 4.320 0.086 0.000 0.217 169 A C 0.437 177.791 177.584 -0.383 0.000 1.175 169 A CA 1.001 52.877 52.037 -0.268 0.000 0.627 169 A CB -0.303 18.476 19.000 -0.368 0.000 0.815 169 A HN 0.527 nan 8.150 nan 0.000 0.443 170 Y N -0.170 120.167 120.300 0.061 0.000 2.562 170 Y HA 0.328 4.929 4.550 0.086 0.000 0.363 170 Y C -2.656 173.310 175.900 0.110 0.000 0.991 170 Y CA -3.404 54.767 58.100 0.120 0.000 1.121 170 Y CB 0.373 38.952 38.460 0.199 0.000 1.159 170 Y HN 0.121 nan 8.280 nan 0.000 0.651 171 P HA 0.096 nan 4.420 nan 0.000 0.265 171 P C 1.086 178.463 177.300 0.129 0.000 1.193 171 P CA 1.270 64.444 63.100 0.123 0.000 0.765 171 P CB 0.938 32.681 31.700 0.073 0.000 0.823 172 G N 2.537 111.399 108.800 0.103 0.000 2.168 172 G HA2 -0.314 3.698 3.960 0.086 0.000 0.263 172 G HA3 -0.314 3.698 3.960 0.086 0.000 0.263 172 G C 0.712 175.658 174.900 0.077 0.000 0.977 172 G CA 0.311 45.456 45.100 0.075 0.000 0.659 172 G HN 0.599 nan 8.290 nan 0.000 0.533 173 Q N -1.041 118.843 119.800 0.141 0.000 2.245 173 Q HA 0.308 4.700 4.340 0.086 0.000 0.250 173 Q C 0.578 176.708 176.000 0.217 0.000 0.830 173 Q CA -0.156 55.729 55.803 0.137 0.000 0.950 173 Q CB 1.010 29.866 28.738 0.197 0.000 1.124 173 Q HN 0.499 nan 8.270 nan 0.000 0.502 174 I N 3.091 123.794 120.570 0.223 0.000 2.301 174 I HA 0.115 4.336 4.170 0.086 0.000 0.292 174 I C 0.928 177.128 176.117 0.139 0.000 1.046 174 I CA 0.222 61.645 61.300 0.205 0.000 1.282 174 I CB 0.407 38.515 38.000 0.180 0.000 1.409 174 I HN 0.057 nan 8.210 nan 0.000 0.484 175 T N 1.650 116.284 114.554 0.134 0.000 2.849 175 T HA 0.221 4.623 4.350 0.086 0.000 0.276 175 T C 1.274 176.032 174.700 0.096 0.000 0.971 175 T CA -0.189 61.967 62.100 0.094 0.000 0.949 175 T CB 1.167 70.082 68.868 0.077 0.000 1.093 175 T HN 0.576 nan 8.240 nan 0.000 0.545 176 S N 0.154 115.895 115.700 0.069 0.000 2.547 176 S HA -0.049 4.472 4.470 0.086 0.000 0.235 176 S C 0.958 175.604 174.600 0.078 0.000 0.980 176 S CA 0.155 58.391 58.200 0.061 0.000 0.941 176 S CB -0.639 62.577 63.200 0.027 0.000 0.763 176 S HN 0.707 nan 8.310 nan 0.000 0.532 177 N N 0.826 119.589 118.700 0.104 0.000 2.251 177 N HA 0.375 5.167 4.740 0.086 0.000 0.217 177 N C -0.502 175.137 175.510 0.215 0.000 1.124 177 N CA 0.220 53.367 53.050 0.162 0.000 0.843 177 N CB 0.329 38.929 38.487 0.189 0.000 1.024 177 N HN 0.519 nan 8.380 nan 0.000 0.501 178 M N 0.364 120.077 119.600 0.188 0.000 2.518 178 M HA 0.461 4.993 4.480 0.086 0.000 0.300 178 M C -1.263 175.163 176.300 0.211 0.000 1.175 178 M CA -1.014 54.372 55.300 0.142 0.000 0.890 178 M CB 2.563 35.233 32.600 0.117 0.000 1.710 178 M HN -0.034 nan 8.290 nan 0.000 0.453 179 F N -0.822 119.173 119.950 0.075 0.000 2.613 179 F HA 0.842 5.419 4.527 0.082 0.000 0.314 179 F C -1.372 174.474 175.800 0.076 0.000 1.075 179 F CA -1.181 56.859 58.000 0.066 0.000 0.945 179 F CB 0.852 39.892 39.000 0.067 0.000 1.310 179 F HN 0.471 nan 8.300 nan 0.000 0.467 180 c N 2.360 121.102 118.600 0.237 0.000 2.370 180 c HA 0.943 5.564 4.570 0.086 0.000 0.354 180 c C 0.257 174.546 174.090 0.332 0.000 1.218 180 c CA 0.053 56.476 56.329 0.156 0.000 2.154 180 c CB 0.304 42.882 42.510 0.113 0.000 2.391 180 c HN 1.058 nan 8.230 nan 0.000 0.540 181 A N 2.092 125.100 122.820 0.313 0.000 2.515 181 A HA 0.973 5.344 4.320 0.086 0.000 0.298 181 A C -0.046 177.600 177.584 0.104 0.000 1.059 181 A CA 0.395 52.541 52.037 0.181 0.000 0.698 181 A CB 1.273 20.325 19.000 0.087 0.000 1.289 181 A HN 2.068 nan 8.150 nan 0.000 0.404 182 G N -0.296 108.429 108.800 -0.125 0.000 2.217 182 G HA2 0.305 4.317 3.960 0.086 0.000 0.173 182 G HA3 0.305 4.317 3.960 0.086 0.000 0.173 182 G C -1.604 172.942 174.900 -0.589 0.000 1.324 182 G CA -0.184 44.773 45.100 -0.238 0.000 1.225 182 G HN 1.338 nan 8.290 nan 0.000 0.494 183 Y N 0.581 120.915 120.300 0.057 0.000 2.332 183 Y HA 0.547 5.148 4.550 0.084 0.000 0.325 183 Y C 1.318 177.233 175.900 0.024 0.000 1.054 183 Y CA -0.807 57.315 58.100 0.037 0.000 1.119 183 Y CB 1.702 40.181 38.460 0.032 0.000 1.168 183 Y HN 0.431 nan 8.280 nan 0.000 0.439 184 L N 1.961 123.253 121.223 0.115 0.000 2.191 184 L HA -0.174 4.217 4.340 0.086 0.000 0.212 184 L C 2.278 179.188 176.870 0.066 0.000 1.103 184 L CA 1.400 56.276 54.840 0.060 0.000 0.769 184 L CB -0.060 42.016 42.059 0.027 0.000 0.908 184 L HN 0.728 nan 8.230 nan 0.000 0.438 185 E N 1.034 121.294 120.200 0.101 0.000 2.347 185 E HA 0.021 4.423 4.350 0.086 0.000 0.196 185 E C 1.057 177.690 176.600 0.056 0.000 1.008 185 E CA 0.842 57.281 56.400 0.066 0.000 0.852 185 E CB -0.080 29.655 29.700 0.059 0.000 0.783 185 E HN 0.358 nan 8.360 nan 0.000 0.505 186 G N -0.153 108.700 108.800 0.089 0.000 2.760 186 G HA2 -0.019 3.992 3.960 0.086 0.000 0.246 186 G HA3 -0.019 3.992 3.960 0.086 0.000 0.246 186 G C 0.747 175.673 174.900 0.044 0.000 1.359 186 G CA 0.620 45.762 45.100 0.070 0.000 0.861 186 G HN 1.029 nan 8.290 nan 0.000 0.541 187 G N -1.653 107.166 108.800 0.031 0.000 2.268 187 G HA2 -0.141 3.870 3.960 0.086 0.000 0.240 187 G HA3 -0.141 3.870 3.960 0.086 0.000 0.240 187 G C 0.237 175.136 174.900 -0.001 0.000 1.010 187 G CA 1.535 46.635 45.100 0.000 0.000 0.618 187 G HN 1.467 nan 8.290 nan 0.000 0.516 188 K N 0.476 120.898 120.400 0.037 0.000 2.578 188 K HA 0.621 4.993 4.320 0.086 0.000 0.250 188 K C -1.577 175.136 176.600 0.188 0.000 0.955 188 K CA -0.722 55.609 56.287 0.073 0.000 0.825 188 K CB 2.304 34.781 32.500 -0.038 0.000 1.151 188 K HN 0.158 nan 8.250 nan 0.000 0.432 189 D N 0.458 120.942 120.400 0.140 0.000 2.742 189 D HA 0.129 4.821 4.640 0.086 0.000 0.262 189 D C -0.898 175.470 176.300 0.114 0.000 1.240 189 D CA -0.329 53.759 54.000 0.147 0.000 0.752 189 D CB 1.560 42.427 40.800 0.112 0.000 1.290 189 D HN 0.390 nan 8.370 nan 0.000 0.420 190 S N -0.219 115.565 115.700 0.141 0.000 2.655 190 S HA 0.741 5.263 4.470 0.086 0.000 0.265 190 S C 0.173 174.816 174.600 0.072 0.000 1.240 190 S CA -0.403 57.865 58.200 0.114 0.000 0.986 190 S CB 1.379 64.689 63.200 0.185 0.000 0.985 190 S HN 0.721 nan 8.310 nan 0.000 0.562 191 c N 0.128 118.771 118.600 0.071 0.000 3.293 191 c HA 0.470 5.092 4.570 0.086 0.000 0.362 191 c C -1.357 172.798 174.090 0.108 0.000 1.539 191 c CA -0.699 55.667 56.329 0.062 0.000 1.201 191 c CB 1.075 43.596 42.510 0.018 0.000 1.770 191 c HN 1.032 nan 8.230 nan 0.000 0.440 192 Q N 1.305 121.178 119.800 0.122 0.000 2.349 192 Q HA 0.375 4.766 4.340 0.086 0.000 0.287 192 Q C 0.959 177.141 176.000 0.303 0.000 1.044 192 Q CA 0.909 56.834 55.803 0.204 0.000 0.918 192 Q CB -0.328 28.537 28.738 0.212 0.000 1.242 192 Q HN 1.930 nan 8.270 nan 0.000 0.405 193 G N 2.583 111.594 108.800 0.352 0.000 2.241 193 G HA2 -0.248 3.764 3.960 0.086 0.000 0.244 193 G HA3 -0.248 3.764 3.960 0.086 0.000 0.244 193 G C 0.376 175.531 174.900 0.426 0.000 0.998 193 G CA 0.226 45.602 45.100 0.460 0.000 0.621 193 G HN 0.606 nan 8.290 nan 0.000 0.519 194 D N 1.083 121.659 120.400 0.294 0.000 2.348 194 D HA 0.187 4.878 4.640 0.086 0.000 0.211 194 D C 1.339 177.766 176.300 0.212 0.000 0.998 194 D CA 0.712 54.854 54.000 0.237 0.000 0.873 194 D CB 0.053 40.951 40.800 0.162 0.000 0.925 194 D HN 0.357 nan 8.370 nan 0.000 0.524 195 S N -0.277 115.558 115.700 0.226 0.000 2.715 195 S HA 0.192 4.714 4.470 0.086 0.000 0.318 195 S C 1.572 176.217 174.600 0.074 0.000 1.242 195 S CA 0.971 59.298 58.200 0.212 0.000 1.044 195 S CB 0.542 63.952 63.200 0.349 0.000 0.760 195 S HN 0.511 nan 8.310 nan 0.000 0.501 196 G N 2.422 111.242 108.800 0.032 0.000 2.225 196 G HA2 -0.203 3.809 3.960 0.086 0.000 0.254 196 G HA3 -0.203 3.809 3.960 0.086 0.000 0.254 196 G C 0.441 175.382 174.900 0.068 0.000 0.988 196 G CA 0.066 45.160 45.100 -0.009 0.000 0.625 196 G HN 1.139 nan 8.290 nan 0.000 0.527 197 G N 0.587 109.456 108.800 0.116 0.000 2.616 197 G HA2 0.617 4.629 3.960 0.086 0.000 0.268 197 G HA3 0.617 4.629 3.960 0.086 0.000 0.268 197 G C -1.967 173.017 174.900 0.140 0.000 1.213 197 G CA -0.331 44.850 45.100 0.135 0.000 0.926 197 G HN 0.329 nan 8.290 nan 0.000 0.523 198 P HA 0.313 nan 4.420 nan 0.000 0.282 198 P C -0.778 176.574 177.300 0.088 0.000 1.249 198 P CA -0.376 62.813 63.100 0.147 0.000 0.806 198 P CB 1.797 33.666 31.700 0.281 0.000 0.984 199 V N 3.676 123.615 119.914 0.043 0.000 2.350 199 V HA 0.237 4.409 4.120 0.086 0.000 0.285 199 V C 0.224 176.321 176.094 0.005 0.000 1.014 199 V CA -0.650 61.635 62.300 -0.026 0.000 0.831 199 V CB 1.768 33.518 31.823 -0.122 0.000 1.000 199 V HN 0.270 nan 8.190 nan 0.000 0.433 200 V N 4.228 124.142 119.914 -0.000 0.000 2.417 200 V HA 0.498 4.670 4.120 0.086 0.000 0.291 200 V C -0.298 175.781 176.094 -0.025 0.000 1.024 200 V CA -0.310 61.966 62.300 -0.041 0.000 0.861 200 V CB 1.779 33.557 31.823 -0.075 0.000 0.985 200 V HN 0.996 nan 8.190 nan 0.000 0.436 201 c N 2.682 121.254 118.600 -0.047 0.000 2.397 201 c HA 0.524 5.145 4.570 0.086 0.000 0.325 201 c C 0.848 174.912 174.090 -0.044 0.000 1.201 201 c CA -0.865 55.437 56.329 -0.046 0.000 1.377 201 c CB 0.468 42.933 42.510 -0.075 0.000 2.038 201 c HN 1.014 nan 8.230 nan 0.000 0.457 202 S N 1.260 116.944 115.700 -0.027 0.000 3.614 202 S HA -0.122 4.400 4.470 0.086 0.000 0.360 202 S C 1.219 175.803 174.600 -0.026 0.000 1.023 202 S CA 1.598 59.784 58.200 -0.023 0.000 1.114 202 S CB -1.534 61.648 63.200 -0.029 0.000 0.907 202 S HN 2.503 nan 8.310 nan 0.000 0.470 203 G N -0.569 108.215 108.800 -0.027 0.000 2.153 203 G HA2 -0.312 3.699 3.960 0.086 0.000 0.252 203 G HA3 -0.312 3.699 3.960 0.086 0.000 0.252 203 G C -0.208 174.644 174.900 -0.079 0.000 0.994 203 G CA 0.694 45.770 45.100 -0.041 0.000 0.698 203 G HN 0.569 nan 8.290 nan 0.000 0.521 204 K N -0.489 119.861 120.400 -0.084 0.000 2.316 204 K HA 0.584 4.955 4.320 0.086 0.000 0.251 204 K C -0.347 176.191 176.600 -0.104 0.000 0.934 204 K CA -1.367 54.867 56.287 -0.088 0.000 0.802 204 K CB 2.238 34.704 32.500 -0.056 0.000 1.171 204 K HN 0.226 nan 8.250 nan 0.000 0.426 205 L N 3.662 124.821 121.223 -0.106 0.000 2.433 205 L HA 0.046 4.438 4.340 0.086 0.000 0.284 205 L C 0.905 177.781 176.870 0.009 0.000 1.120 205 L CA 0.789 55.586 54.840 -0.073 0.000 0.879 205 L CB 0.203 42.220 42.059 -0.070 0.000 1.232 205 L HN 0.437 nan 8.230 nan 0.000 0.454 206 Q N 3.645 123.464 119.800 0.032 0.000 2.392 206 Q HA 0.387 4.778 4.340 0.086 0.000 0.219 206 Q C 0.550 176.721 176.000 0.284 0.000 0.895 206 Q CA 0.636 56.486 55.803 0.078 0.000 0.929 206 Q CB 1.151 29.857 28.738 -0.053 0.000 1.077 206 Q HN 0.776 nan 8.270 nan 0.000 0.532 207 G N 0.189 109.158 108.800 0.281 0.000 2.672 207 G HA2 0.677 4.689 3.960 0.086 0.000 0.292 207 G HA3 0.677 4.689 3.960 0.086 0.000 0.292 207 G C -1.345 173.661 174.900 0.177 0.000 1.375 207 G CA -0.563 44.736 45.100 0.330 0.000 0.890 207 G HN 0.012 nan 8.290 nan 0.000 0.476 208 I N 0.601 121.277 120.570 0.177 0.000 2.498 208 I HA 0.259 4.481 4.170 0.086 0.000 0.290 208 I C -0.004 176.261 176.117 0.247 0.000 1.032 208 I CA -1.097 60.302 61.300 0.165 0.000 1.073 208 I CB 2.431 40.489 38.000 0.097 0.000 1.251 208 I HN 0.151 nan 8.210 nan 0.000 0.426 209 V N 4.991 125.070 119.914 0.276 0.000 2.475 209 V HA -0.031 4.141 4.120 0.086 0.000 0.292 209 V C 0.846 177.018 176.094 0.130 0.000 1.003 209 V CA 0.776 63.222 62.300 0.242 0.000 1.120 209 V CB 0.622 32.585 31.823 0.234 0.000 0.937 209 V HN 0.985 nan 8.190 nan 0.000 0.476 210 S N 5.141 120.819 115.700 -0.037 0.000 3.249 210 S HA 0.335 4.856 4.470 0.086 0.000 0.237 210 S C 0.024 174.725 174.600 0.170 0.000 1.007 210 S CA 0.052 58.352 58.200 0.166 0.000 0.811 210 S CB 0.551 63.833 63.200 0.137 0.000 0.832 210 S HN 0.886 nan 8.310 nan 0.000 0.573 211 W N -0.084 121.049 121.300 -0.279 0.000 2.923 211 W HA 0.623 5.333 4.660 0.085 0.000 0.373 211 W C -0.624 175.707 176.519 -0.314 0.000 1.205 211 W CA -0.482 56.700 57.345 -0.273 0.000 1.180 211 W CB 0.346 29.647 29.460 -0.266 0.000 1.477 211 W HN 0.619 nan 8.180 nan 0.000 0.581 212 G N 0.094 108.927 108.800 0.054 0.000 2.355 212 G HA2 0.374 4.386 3.960 0.086 0.000 0.296 212 G HA3 0.374 4.386 3.960 0.086 0.000 0.296 212 G C -1.949 173.090 174.900 0.231 0.000 1.507 212 G CA -0.451 44.609 45.100 -0.067 0.000 0.823 212 G HN 0.729 nan 8.290 nan 0.000 0.569 213 S N 0.532 116.438 115.700 0.343 0.000 2.400 213 S HA 0.571 5.093 4.470 0.086 0.000 0.295 213 S C 1.283 175.983 174.600 0.167 0.000 1.113 213 S CA 1.499 59.873 58.200 0.290 0.000 1.064 213 S CB -0.404 63.012 63.200 0.360 0.000 0.990 213 S HN 2.558 nan 8.310 nan 0.000 0.502 214 G N 4.012 112.885 108.800 0.121 0.000 2.575 214 G HA2 -0.236 3.775 3.960 0.086 0.000 0.267 214 G HA3 -0.236 3.775 3.960 0.086 0.000 0.267 214 G C -0.289 174.655 174.900 0.075 0.000 1.264 214 G CA -0.020 45.130 45.100 0.083 0.000 0.935 214 G HN 1.263 nan 8.290 nan 0.000 0.568 215 c N -0.745 117.890 118.600 0.057 0.000 2.686 215 c HA 0.853 5.475 4.570 0.086 0.000 0.318 215 c C 1.133 175.252 174.090 0.047 0.000 1.160 215 c CA 0.742 57.100 56.329 0.050 0.000 1.396 215 c CB 0.611 43.142 42.510 0.036 0.000 1.924 215 c HN 2.719 nan 8.230 nan 0.000 0.471 216 A N 1.678 124.533 122.820 0.058 0.000 2.847 216 A HA -0.176 4.196 4.320 0.086 0.000 0.263 216 A C 0.256 177.869 177.584 0.048 0.000 1.391 216 A CA 1.001 53.074 52.037 0.059 0.000 0.866 216 A CB -1.592 17.434 19.000 0.043 0.000 1.057 216 A HN 0.858 nan 8.150 nan 0.000 0.673 217 Q N 0.023 119.851 119.800 0.047 0.000 2.299 217 Q HA 0.306 4.698 4.340 0.086 0.000 0.246 217 Q C 0.409 176.423 176.000 0.023 0.000 0.935 217 Q CA -0.216 55.606 55.803 0.033 0.000 0.887 217 Q CB 0.822 29.580 28.738 0.034 0.000 1.223 217 Q HN 0.596 nan 8.270 nan 0.000 0.439 218 K N 1.787 122.195 120.400 0.014 0.000 2.511 218 K HA -0.143 4.229 4.320 0.086 0.000 0.280 218 K C -0.266 176.321 176.600 -0.022 0.000 1.008 218 K CA 0.669 56.959 56.287 0.005 0.000 1.050 218 K CB -0.026 32.476 32.500 0.003 0.000 0.889 218 K HN 0.668 nan 8.250 nan 0.000 0.484 219 N N 1.853 120.534 118.700 -0.031 0.000 2.753 219 N HA -0.167 4.624 4.740 0.086 0.000 0.251 219 N C -1.219 174.181 175.510 -0.183 0.000 1.097 219 N CA 0.786 53.785 53.050 -0.085 0.000 0.786 219 N CB -0.272 38.165 38.487 -0.083 0.000 1.137 219 N HN 0.489 nan 8.380 nan 0.000 0.566 220 K N -0.006 120.320 120.400 -0.124 0.000 2.762 220 K HA 0.287 4.659 4.320 0.086 0.000 0.180 220 K C -2.520 174.103 176.600 0.037 0.000 1.067 220 K CA -1.263 54.932 56.287 -0.154 0.000 0.973 220 K CB 1.284 33.763 32.500 -0.035 0.000 1.290 220 K HN 0.157 nan 8.250 nan 0.000 0.604 221 P HA 0.069 nan 4.420 nan 0.000 0.274 221 P C 0.444 177.781 177.300 0.061 0.000 1.256 221 P CA -0.215 62.937 63.100 0.086 0.000 0.795 221 P CB 0.757 32.499 31.700 0.070 0.000 1.038 222 G N -0.348 108.451 108.800 -0.001 0.000 2.441 222 G HA2 0.386 4.397 3.960 0.086 0.000 0.243 222 G HA3 0.386 4.397 3.960 0.086 0.000 0.243 222 G C -0.510 174.011 174.900 -0.631 0.000 1.281 222 G CA -0.298 44.622 45.100 -0.300 0.000 0.854 222 G HN 0.331 nan 8.290 nan 0.000 0.560 223 V N 2.184 121.389 119.914 -1.182 0.000 2.459 223 V HA 0.492 4.663 4.120 0.086 0.000 0.295 223 V C -0.961 174.313 176.094 -1.366 0.000 1.029 223 V CA -0.700 60.840 62.300 -1.266 0.000 0.874 223 V CB 1.090 31.738 31.823 -1.958 0.000 0.985 223 V HN 0.642 nan 8.190 nan 0.000 0.438 224 Y N 0.613 120.491 120.300 -0.702 0.000 2.462 224 Y HA 0.489 5.090 4.550 0.084 0.000 0.346 224 Y C 0.750 176.359 175.900 -0.486 0.000 0.976 224 Y CA -0.862 56.843 58.100 -0.659 0.000 1.044 224 Y CB 1.956 39.770 38.460 -1.078 0.000 1.230 224 Y HN 0.557 nan 8.280 nan 0.000 0.455 225 T N 2.689 117.217 114.554 -0.044 0.000 2.888 225 T HA 0.050 4.451 4.350 0.086 0.000 0.301 225 T C 0.082 174.918 174.700 0.227 0.000 1.001 225 T CA -0.419 61.730 62.100 0.081 0.000 1.147 225 T CB 0.166 69.061 68.868 0.045 0.000 0.931 225 T HN 0.394 nan 8.240 nan 0.000 0.541 226 K N 3.917 124.539 120.400 0.370 0.000 2.150 226 K HA 0.216 4.587 4.320 0.086 0.000 0.261 226 K C 1.019 177.886 176.600 0.445 0.000 1.127 226 K CA -0.327 56.257 56.287 0.496 0.000 0.989 226 K CB -0.150 32.598 32.500 0.414 0.000 1.475 226 K HN 0.391 nan 8.250 nan 0.000 0.391 227 V N 3.129 123.281 119.914 0.395 0.000 2.469 227 V HA -0.349 3.823 4.120 0.086 0.000 0.251 227 V C 2.339 178.613 176.094 0.300 0.000 1.064 227 V CA 1.889 64.411 62.300 0.369 0.000 1.066 227 V CB -0.983 30.982 31.823 0.236 0.000 0.667 227 V HN 0.997 nan 8.190 nan 0.000 0.461 228 c N 0.488 119.193 118.600 0.175 0.000 2.409 228 c HA -0.101 4.520 4.570 0.086 0.000 0.284 228 c C 2.275 176.382 174.090 0.029 0.000 1.354 228 c CA 0.694 57.072 56.329 0.082 0.000 1.787 228 c CB -1.684 40.841 42.510 0.025 0.000 1.900 228 c HN 0.575 nan 8.230 nan 0.000 0.520 229 N N 0.145 118.822 118.700 -0.038 0.000 2.512 229 N HA 0.020 4.812 4.740 0.086 0.000 0.183 229 N C 0.696 175.931 175.510 -0.459 0.000 1.073 229 N CA 1.033 53.901 53.050 -0.304 0.000 0.911 229 N CB -0.397 37.780 38.487 -0.518 0.000 0.964 229 N HN 0.774 nan 8.380 nan 0.000 0.447 230 Y N -1.215 119.161 120.300 0.128 0.000 2.531 230 Y HA 0.269 4.871 4.550 0.087 0.000 0.249 230 Y C 1.762 177.817 175.900 0.259 0.000 1.168 230 Y CA -0.286 57.955 58.100 0.234 0.000 1.226 230 Y CB 0.245 38.870 38.460 0.275 0.000 1.177 230 Y HN -0.202 nan 8.280 nan 0.000 0.527 231 V N -0.884 119.166 119.914 0.227 0.000 2.343 231 V HA -0.279 3.893 4.120 0.086 0.000 0.247 231 V C 2.144 178.308 176.094 0.117 0.000 1.051 231 V CA 2.394 64.783 62.300 0.148 0.000 1.036 231 V CB -0.585 31.285 31.823 0.078 0.000 0.654 231 V HN 0.353 nan 8.190 nan 0.000 0.451 232 S N -1.388 114.385 115.700 0.122 0.000 2.356 232 S HA -0.256 4.265 4.470 0.086 0.000 0.223 232 S C 1.514 176.194 174.600 0.133 0.000 1.032 232 S CA 1.881 60.139 58.200 0.096 0.000 1.005 232 S CB -0.469 62.783 63.200 0.087 0.000 0.867 232 S HN 0.794 nan 8.310 nan 0.000 0.449 233 W N 2.286 123.621 121.300 0.059 0.000 2.355 233 W HA -0.086 4.624 4.660 0.084 0.000 0.309 233 W C 1.666 178.189 176.519 0.007 0.000 1.206 233 W CA 1.091 58.474 57.345 0.063 0.000 1.284 233 W CB -0.532 29.044 29.460 0.194 0.000 1.145 233 W HN 0.202 nan 8.180 nan 0.000 0.502 234 I N 0.889 121.435 120.570 -0.040 0.000 2.142 234 I HA -0.358 3.864 4.170 0.086 0.000 0.240 234 I C 2.462 178.328 176.117 -0.418 0.000 1.078 234 I CA 1.871 62.949 61.300 -0.371 0.000 1.343 234 I CB -0.662 37.291 38.000 -0.077 0.000 1.046 234 I HN -0.059 nan 8.210 nan 0.000 0.405 235 K N 0.350 120.617 120.400 -0.221 0.000 2.057 235 K HA -0.216 4.155 4.320 0.086 0.000 0.207 235 K C 2.187 178.639 176.600 -0.247 0.000 1.049 235 K CA 1.451 57.612 56.287 -0.209 0.000 0.931 235 K CB -0.193 32.244 32.500 -0.104 0.000 0.714 235 K HN 0.403 nan 8.250 nan 0.000 0.440 236 Q N -0.123 119.546 119.800 -0.219 0.000 2.119 236 Q HA -0.092 4.300 4.340 0.086 0.000 0.201 236 Q C 2.081 177.907 176.000 -0.289 0.000 0.972 236 Q CA 1.566 57.254 55.803 -0.192 0.000 0.847 236 Q CB -0.014 28.660 28.738 -0.106 0.000 0.903 236 Q HN 0.282 nan 8.270 nan 0.000 0.433 237 T N 1.324 115.585 114.554 -0.488 0.000 2.674 237 T HA -0.116 4.285 4.350 0.086 0.000 0.265 237 T C 1.872 176.221 174.700 -0.586 0.000 1.039 237 T CA 1.021 62.771 62.100 -0.583 0.000 1.150 237 T CB -0.220 68.059 68.868 -0.982 0.000 0.864 237 T HN 0.195 nan 8.240 nan 0.000 0.427 238 I N 1.452 121.549 120.570 -0.789 0.000 2.208 238 I HA -0.222 4.000 4.170 0.086 0.000 0.245 238 I C 2.852 178.759 176.117 -0.350 0.000 1.097 238 I CA 1.192 61.961 61.300 -0.885 0.000 1.363 238 I CB -0.457 36.970 38.000 -0.955 0.000 1.051 238 I HN 0.200 nan 8.210 nan 0.000 0.413 239 A N -0.755 121.911 122.820 -0.257 0.000 2.070 239 A HA -0.116 4.256 4.320 0.086 0.000 0.220 239 A C 2.207 179.750 177.584 -0.068 0.000 1.159 239 A CA 1.785 53.748 52.037 -0.123 0.000 0.656 239 A CB -0.272 18.663 19.000 -0.108 0.000 0.800 239 A HN 0.385 nan 8.150 nan 0.000 0.453 240 S N -0.482 115.168 115.700 -0.083 0.000 2.650 240 S HA 0.231 4.752 4.470 0.086 0.000 0.240 240 S C 0.186 174.799 174.600 0.021 0.000 1.007 240 S CA -0.608 57.575 58.200 -0.029 0.000 0.984 240 S CB -0.004 63.171 63.200 -0.042 0.000 0.910 240 S HN 0.581 nan 8.310 nan 0.000 0.509 241 N N 0.000 118.745 118.700 0.075 0.000 1.763 241 N HA 0.000 4.792 4.740 0.086 0.000 0.220 241 N CA 0.000 53.173 53.050 0.205 0.000 0.885 241 N CB 0.000 38.647 38.487 0.267 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667