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 1q3f_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.131 176.300 -0.282 0.000 1.140 82 M CA 0.000 55.033 55.300 -0.445 0.000 0.988 82 M CB 0.000 32.486 32.600 -0.189 0.000 1.302 83 E N -0.045 120.086 120.200 -0.115 0.000 2.440 83 E HA -0.191 4.158 4.350 -0.001 0.000 0.246 83 E C -0.423 176.333 176.600 0.260 0.000 1.165 83 E CA 0.780 57.222 56.400 0.070 0.000 0.726 83 E CB -1.464 28.285 29.700 0.081 0.000 1.271 83 E HN 0.555 nan 8.360 nan 0.000 0.397 84 F N -0.767 119.230 119.950 0.078 0.000 2.293 84 F HA 0.142 4.668 4.527 -0.002 0.000 0.297 84 F C 1.137 176.877 175.800 -0.100 0.000 1.089 84 F CA 0.525 58.548 58.000 0.038 0.000 1.377 84 F CB -0.051 39.016 39.000 0.110 0.000 1.051 84 F HN -0.017 nan 8.300 nan 0.000 0.511 85 F N -0.058 119.931 119.950 0.066 0.000 2.404 85 F HA 0.539 5.065 4.527 -0.002 0.000 0.339 85 F C 1.083 176.882 175.800 -0.002 0.000 1.105 85 F CA -1.007 56.963 58.000 -0.051 0.000 1.087 85 F CB 0.839 39.811 39.000 -0.047 0.000 1.143 85 F HN -0.168 nan 8.300 nan 0.000 0.491 86 G N 2.697 111.585 108.800 0.146 0.000 2.442 86 G HA2 0.082 4.041 3.960 -0.001 0.000 0.249 86 G HA3 0.082 4.041 3.960 -0.001 0.000 0.249 86 G C 0.764 175.835 174.900 0.285 0.000 1.263 86 G CA -0.428 44.786 45.100 0.190 0.000 0.846 86 G HN 0.658 nan 8.290 nan 0.000 0.555 87 E N 1.337 121.649 120.200 0.186 0.000 2.086 87 E HA -0.252 4.097 4.350 -0.001 0.000 0.205 87 E C 2.878 179.517 176.600 0.065 0.000 1.027 87 E CA 1.962 58.428 56.400 0.109 0.000 0.830 87 E CB -0.553 29.185 29.700 0.064 0.000 0.751 87 E HN 0.615 nan 8.360 nan 0.000 0.456 88 S N -0.632 115.116 115.700 0.080 0.000 2.423 88 S HA -0.142 4.327 4.470 -0.001 0.000 0.231 88 S C 1.914 176.410 174.600 -0.173 0.000 1.014 88 S CA 0.805 58.955 58.200 -0.084 0.000 0.965 88 S CB -0.641 62.503 63.200 -0.094 0.000 0.785 88 S HN 0.275 nan 8.310 nan 0.000 0.495 89 W N 2.128 123.405 121.300 -0.039 0.000 2.443 89 W HA 0.285 4.944 4.660 -0.001 0.000 0.296 89 W C 2.650 179.140 176.519 -0.050 0.000 1.202 89 W CA 0.592 57.931 57.345 -0.009 0.000 1.312 89 W CB -0.286 29.238 29.460 0.106 0.000 1.120 89 W HN 0.248 nan 8.180 nan 0.000 0.536 90 K N 1.447 121.961 120.400 0.188 0.000 2.097 90 K HA -0.228 4.091 4.320 -0.001 0.000 0.206 90 K C 2.078 178.533 176.600 -0.240 0.000 1.049 90 K CA 1.613 57.836 56.287 -0.106 0.000 0.933 90 K CB -0.268 32.213 32.500 -0.032 0.000 0.717 90 K HN 0.036 nan 8.250 nan 0.000 0.442 91 K N -0.368 119.881 120.400 -0.252 0.000 2.097 91 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 91 K C 1.329 177.617 176.600 -0.521 0.000 1.049 91 K CA 1.416 57.464 56.287 -0.399 0.000 0.933 91 K CB -0.003 32.196 32.500 -0.501 0.000 0.717 91 K HN 0.342 nan 8.250 nan 0.000 0.442 92 H N -0.600 118.251 119.070 -0.365 0.000 2.551 92 H HA 0.141 4.696 4.556 -0.001 0.000 0.271 92 H C 1.225 176.296 175.328 -0.428 0.000 0.984 92 H CA 0.432 56.181 56.048 -0.498 0.000 1.164 92 H CB 0.610 29.693 29.762 -1.131 0.000 1.437 92 H HN 0.187 nan 8.280 nan 0.000 0.550 93 L N 0.149 121.189 121.223 -0.305 0.000 2.817 93 L HA 0.041 4.380 4.340 -0.001 0.000 0.248 93 L C 2.199 178.618 176.870 -0.750 0.000 1.133 93 L CA 0.322 54.968 54.840 -0.324 0.000 0.935 93 L CB 0.247 42.255 42.059 -0.085 0.000 1.266 93 L HN 0.071 nan 8.230 nan 0.000 0.535 94 S N 0.378 115.546 115.700 -0.886 0.000 2.420 94 S HA -0.183 4.286 4.470 -0.001 0.000 0.237 94 S C 2.000 176.128 174.600 -0.787 0.000 1.023 94 S CA 1.346 58.815 58.200 -1.219 0.000 0.991 94 S CB -0.950 61.949 63.200 -0.502 0.000 0.792 94 S HN 0.450 nan 8.310 nan 0.000 0.488 95 G N 1.274 109.819 108.800 -0.424 0.000 2.498 95 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.219 95 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.219 95 G C 1.429 176.236 174.900 -0.156 0.000 1.119 95 G CA 0.598 45.576 45.100 -0.204 0.000 0.766 95 G HN 0.536 nan 8.290 nan 0.000 0.552 96 E N 0.253 120.291 120.200 -0.271 0.000 2.250 96 E HA 0.031 4.380 4.350 -0.001 0.000 0.192 96 E C 2.054 178.512 176.600 -0.237 0.000 0.986 96 E CA -0.022 56.329 56.400 -0.081 0.000 0.849 96 E CB -0.270 29.517 29.700 0.145 0.000 0.797 96 E HN 0.408 nan 8.360 nan 0.000 0.482 97 F N 1.138 120.801 119.950 -0.478 0.000 2.154 97 F HA -0.084 4.443 4.527 -0.001 0.000 0.301 97 F C 2.380 178.075 175.800 -0.176 0.000 1.087 97 F CA 1.335 59.015 58.000 -0.533 0.000 1.274 97 F CB -1.300 37.456 39.000 -0.406 0.000 1.009 97 F HN 0.082 nan 8.300 nan 0.000 0.485 98 G N -0.423 108.424 108.800 0.079 0.000 2.985 98 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.209 98 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.209 98 G C 0.652 175.594 174.900 0.071 0.000 1.165 98 G CA -0.261 44.880 45.100 0.070 0.000 0.776 98 G HN 0.170 nan 8.290 nan 0.000 0.541 99 K N 0.765 121.211 120.400 0.077 0.000 2.270 99 K HA 0.188 4.507 4.320 -0.001 0.000 0.276 99 K C -1.640 175.006 176.600 0.077 0.000 1.023 99 K CA -1.594 54.765 56.287 0.120 0.000 0.955 99 K CB 1.493 34.149 32.500 0.261 0.000 0.975 99 K HN -0.160 nan 8.250 nan 0.000 0.471 100 P HA -0.237 nan 4.420 nan 0.000 0.216 100 P C 1.039 178.379 177.300 0.067 0.000 1.153 100 P CA 1.393 64.544 63.100 0.085 0.000 0.858 100 P CB -0.076 31.686 31.700 0.103 0.000 0.789 101 Y N -2.079 118.281 120.300 0.100 0.000 2.224 101 Y HA -0.158 4.391 4.550 -0.001 0.000 0.289 101 Y C 2.067 178.007 175.900 0.067 0.000 1.146 101 Y CA 0.920 59.064 58.100 0.073 0.000 1.182 101 Y CB -1.502 37.016 38.460 0.097 0.000 0.983 101 Y HN -0.123 nan 8.280 nan 0.000 0.524 102 F N 0.690 119.969 119.950 -1.120 0.000 2.163 102 F HA -0.035 4.492 4.527 -0.001 0.000 0.297 102 F C 2.104 177.684 175.800 -0.365 0.000 1.094 102 F CA 1.307 58.804 58.000 -0.839 0.000 1.290 102 F CB -0.356 38.224 39.000 -0.699 0.000 1.017 102 F HN 0.052 nan 8.300 nan 0.000 0.483 103 I N 0.307 120.821 120.570 -0.093 0.000 2.208 103 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 103 I C 2.157 178.191 176.117 -0.139 0.000 1.097 103 I CA 1.577 62.836 61.300 -0.069 0.000 1.363 103 I CB -0.440 37.560 38.000 0.000 0.000 1.051 103 I HN 0.087 nan 8.210 nan 0.000 0.413 104 K N 0.095 120.422 120.400 -0.123 0.000 2.217 104 K HA -0.140 4.179 4.320 -0.001 0.000 0.202 104 K C 2.010 178.525 176.600 -0.140 0.000 1.051 104 K CA 0.893 57.127 56.287 -0.089 0.000 0.952 104 K CB -0.139 32.338 32.500 -0.038 0.000 0.736 104 K HN 0.152 nan 8.250 nan 0.000 0.453 105 L N 0.913 121.962 121.223 -0.289 0.000 2.005 105 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 105 L C 1.998 178.627 176.870 -0.400 0.000 1.072 105 L CA 1.745 56.341 54.840 -0.406 0.000 0.744 105 L CB -0.322 41.315 42.059 -0.703 0.000 0.895 105 L HN 0.107 nan 8.230 nan 0.000 0.433 106 M N -0.378 118.903 119.600 -0.533 0.000 2.213 106 M HA -0.060 4.420 4.480 -0.001 0.000 0.263 106 M C 2.233 178.429 176.300 -0.173 0.000 1.062 106 M CA 1.411 56.493 55.300 -0.363 0.000 1.105 106 M CB -2.015 30.369 32.600 -0.360 0.000 1.385 106 M HN 0.477 nan 8.290 nan 0.000 0.417 107 G N -0.549 108.172 108.800 -0.132 0.000 2.402 107 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 107 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 107 G C 1.421 176.307 174.900 -0.024 0.000 1.162 107 G CA 0.347 45.413 45.100 -0.058 0.000 0.777 107 G HN 0.414 nan 8.290 nan 0.000 0.539 108 F N 1.596 121.453 119.950 -0.155 0.000 2.102 108 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 108 F C 2.607 178.325 175.800 -0.136 0.000 1.105 108 F CA 1.428 59.341 58.000 -0.144 0.000 1.239 108 F CB -0.446 38.433 39.000 -0.201 0.000 0.991 108 F HN -0.006 nan 8.300 nan 0.000 0.474 109 V N 0.970 120.663 119.914 -0.368 0.000 2.392 109 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 109 V C 2.809 178.762 176.094 -0.234 0.000 1.059 109 V CA 1.798 63.885 62.300 -0.355 0.000 1.051 109 V CB -1.765 30.024 31.823 -0.057 0.000 0.658 109 V HN 0.528 nan 8.190 nan 0.000 0.455 110 A N 0.081 122.808 122.820 -0.156 0.000 1.902 110 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 110 A C 2.219 179.726 177.584 -0.129 0.000 1.181 110 A CA 2.000 53.974 52.037 -0.104 0.000 0.623 110 A CB -0.503 18.456 19.000 -0.068 0.000 0.818 110 A HN 0.549 nan 8.150 nan 0.000 0.443 111 E N 0.240 120.358 120.200 -0.136 0.000 2.110 111 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 111 E C 1.924 178.485 176.600 -0.064 0.000 0.988 111 E CA 1.548 57.903 56.400 -0.075 0.000 0.804 111 E CB -0.193 29.508 29.700 0.000 0.000 0.745 111 E HN 0.570 nan 8.360 nan 0.000 0.458 112 E N 0.310 120.398 120.200 -0.187 0.000 2.051 112 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 112 E C 2.192 178.806 176.600 0.025 0.000 0.991 112 E CA 0.933 57.305 56.400 -0.048 0.000 0.799 112 E CB -0.216 29.299 29.700 -0.309 0.000 0.748 112 E HN 0.308 nan 8.360 nan 0.000 0.449 113 R N 0.636 121.090 120.500 -0.077 0.000 2.241 113 R HA -0.070 4.269 4.340 -0.001 0.000 0.224 113 R C 2.168 178.381 176.300 -0.145 0.000 1.101 113 R CA 0.759 56.812 56.100 -0.080 0.000 0.995 113 R CB -0.033 30.224 30.300 -0.070 0.000 0.870 113 R HN 0.029 nan 8.270 nan 0.000 0.463 114 K N -0.782 119.462 120.400 -0.260 0.000 2.365 114 K HA -0.020 4.300 4.320 -0.001 0.000 0.197 114 K C 1.109 177.316 176.600 -0.654 0.000 1.042 114 K CA 0.681 56.695 56.287 -0.455 0.000 0.987 114 K CB 0.332 32.486 32.500 -0.577 0.000 0.779 114 K HN 0.319 nan 8.250 nan 0.000 0.484 115 H N -2.186 116.775 119.070 -0.182 0.000 3.017 115 H HA 0.147 4.702 4.556 -0.001 0.000 0.255 115 H C -0.097 174.830 175.328 -0.668 0.000 0.990 115 H CA 0.316 56.096 56.048 -0.447 0.000 1.205 115 H CB 0.599 30.007 29.762 -0.590 0.000 1.460 115 H HN -0.025 nan 8.280 nan 0.000 0.478 116 Y N -0.024 120.280 120.300 0.007 0.000 2.698 116 Y HA 0.405 4.955 4.550 -0.001 0.000 0.332 116 Y C 0.276 176.108 175.900 -0.114 0.000 1.119 116 Y CA -1.121 56.959 58.100 -0.032 0.000 1.109 116 Y CB 0.868 39.316 38.460 -0.020 0.000 1.308 116 Y HN -0.318 nan 8.280 nan 0.000 0.499 117 T N 2.155 116.715 114.554 0.009 0.000 2.744 117 T HA 0.543 4.892 4.350 -0.001 0.000 0.291 117 T C -0.751 173.687 174.700 -0.437 0.000 0.957 117 T CA -0.484 61.477 62.100 -0.231 0.000 1.002 117 T CB 0.330 69.031 68.868 -0.279 0.000 0.919 117 T HN 0.306 nan 8.240 nan 0.000 0.468 118 V N 4.518 124.186 119.914 -0.410 0.000 2.581 118 V HA 0.517 4.637 4.120 -0.001 0.000 0.303 118 V C -1.071 174.753 176.094 -0.450 0.000 1.041 118 V CA -0.901 61.172 62.300 -0.379 0.000 0.907 118 V CB 1.227 32.992 31.823 -0.098 0.000 0.994 118 V HN 0.735 nan 8.190 nan 0.000 0.442 119 Y N 5.026 125.269 120.300 -0.095 0.000 2.429 119 Y HA 0.604 5.153 4.550 -0.001 0.000 0.342 119 Y C -2.116 173.705 175.900 -0.131 0.000 1.004 119 Y CA -2.779 55.262 58.100 -0.098 0.000 1.075 119 Y CB 1.888 40.294 38.460 -0.091 0.000 1.214 119 Y HN 0.415 nan 8.280 nan 0.000 0.455 120 P HA 0.257 nan 4.420 nan 0.000 0.293 120 P C -2.727 174.572 177.300 -0.000 0.000 1.304 120 P CA -1.886 61.245 63.100 0.051 0.000 0.767 120 P CB 0.622 32.273 31.700 -0.081 0.000 1.247 121 P HA 0.094 nan 4.420 nan 0.000 0.272 121 P C -1.667 175.554 177.300 -0.131 0.000 1.223 121 P CA -1.298 61.788 63.100 -0.024 0.000 0.784 121 P CB -0.734 31.002 31.700 0.059 0.000 0.923 122 P HA -0.239 nan 4.420 nan 0.000 0.218 122 P C 1.360 178.419 177.300 -0.402 0.000 1.154 122 P CA 2.011 65.070 63.100 -0.068 0.000 0.872 122 P CB -0.678 31.081 31.700 0.098 0.000 0.790 123 H N -0.731 117.966 119.070 -0.621 0.000 2.563 123 H HA 0.111 4.666 4.556 -0.001 0.000 0.272 123 H C 1.056 175.950 175.328 -0.723 0.000 1.005 123 H CA 0.570 55.861 56.048 -1.262 0.000 1.171 123 H CB -0.531 28.863 29.762 -0.613 0.000 1.351 123 H HN 0.287 nan 8.280 nan 0.000 0.602 124 Q N 0.253 119.565 119.800 -0.814 0.000 2.189 124 Q HA 0.175 4.514 4.340 -0.001 0.000 0.223 124 Q C 1.821 177.579 176.000 -0.404 0.000 0.828 124 Q CA -0.017 55.451 55.803 -0.558 0.000 0.967 124 Q CB 1.220 29.644 28.738 -0.524 0.000 1.139 124 Q HN 0.171 nan 8.270 nan 0.000 0.497 125 V N 0.132 119.782 119.914 -0.441 0.000 2.568 125 V HA -0.188 3.931 4.120 -0.001 0.000 0.253 125 V C 0.871 176.553 176.094 -0.686 0.000 1.072 125 V CA 1.769 63.737 62.300 -0.553 0.000 1.084 125 V CB -0.250 31.183 31.823 -0.650 0.000 0.676 125 V HN 0.317 nan 8.190 nan 0.000 0.469 126 F N -0.875 118.861 119.950 -0.357 0.000 2.772 126 F HA 0.216 4.743 4.527 -0.001 0.000 0.302 126 F C 1.806 177.048 175.800 -0.930 0.000 1.136 126 F CA -0.161 57.325 58.000 -0.857 0.000 1.322 126 F CB -0.637 37.705 39.000 -1.096 0.000 0.967 126 F HN -0.088 nan 8.300 nan 0.000 0.513 127 T N 0.441 114.752 114.554 -0.405 0.000 2.849 127 T HA -0.221 4.128 4.350 -0.001 0.000 0.270 127 T C 1.854 176.365 174.700 -0.315 0.000 1.066 127 T CA 1.628 63.557 62.100 -0.285 0.000 1.130 127 T CB -0.312 68.451 68.868 -0.176 0.000 0.864 127 T HN 0.644 nan 8.240 nan 0.000 0.481 128 W N 2.423 123.546 121.300 -0.296 0.000 2.632 128 W HA -0.012 4.647 4.660 -0.002 0.000 0.248 128 W C 1.272 177.396 176.519 -0.659 0.000 1.259 128 W CA 1.206 58.337 57.345 -0.357 0.000 1.288 128 W CB -1.586 27.691 29.460 -0.306 0.000 1.136 128 W HN 0.372 nan 8.180 nan 0.000 0.640 129 T N -2.455 111.420 114.554 -1.132 0.000 3.069 129 T HA 0.120 4.469 4.350 -0.001 0.000 0.252 129 T C 1.351 175.593 174.700 -0.763 0.000 1.053 129 T CA 0.111 61.257 62.100 -1.590 0.000 0.964 129 T CB -0.133 67.952 68.868 -1.306 0.000 1.005 129 T HN 0.215 nan 8.240 nan 0.000 0.532 130 Q N -0.124 119.431 119.800 -0.408 0.000 2.319 130 Q HA 0.347 4.686 4.340 -0.001 0.000 0.202 130 Q C 1.252 177.237 176.000 -0.025 0.000 0.896 130 Q CA -0.045 55.676 55.803 -0.137 0.000 0.942 130 Q CB 0.217 28.896 28.738 -0.098 0.000 1.083 130 Q HN 0.391 nan 8.270 nan 0.000 0.510 131 M N -0.595 118.997 119.600 -0.013 0.000 2.534 131 M HA 0.135 4.614 4.480 -0.001 0.000 0.263 131 M C 0.903 177.288 176.300 0.142 0.000 1.152 131 M CA 0.372 55.716 55.300 0.074 0.000 1.145 131 M CB 0.082 32.730 32.600 0.081 0.000 1.333 131 M HN 0.239 nan 8.290 nan 0.000 0.477 132 C N -2.448 116.989 119.300 0.229 0.000 3.306 132 C HA 0.533 4.992 4.460 -0.001 0.000 0.335 132 C C -0.589 174.657 174.990 0.426 0.000 1.382 132 C CA -1.653 57.528 59.018 0.272 0.000 1.254 132 C CB 1.239 29.126 27.740 0.245 0.000 1.555 132 C HN 0.395 nan 8.230 nan 0.000 0.463 133 D N 0.352 120.918 120.400 0.277 0.000 2.382 133 D HA 0.089 4.728 4.640 -0.001 0.000 0.245 133 D C 1.031 177.374 176.300 0.073 0.000 1.120 133 D CA 0.093 54.208 54.000 0.192 0.000 0.890 133 D CB 1.065 41.922 40.800 0.095 0.000 1.201 133 D HN 0.717 nan 8.370 nan 0.000 0.433 134 I N 3.371 123.693 120.570 -0.413 0.000 2.335 134 I HA -0.277 3.892 4.170 -0.001 0.000 0.251 134 I C 2.196 178.147 176.117 -0.277 0.000 1.129 134 I CA 1.308 62.051 61.300 -0.927 0.000 1.402 134 I CB 0.040 37.078 38.000 -1.603 0.000 1.069 134 I HN 0.459 nan 8.210 nan 0.000 0.424 135 K N -0.716 119.633 120.400 -0.085 0.000 2.486 135 K HA -0.080 4.239 4.320 -0.001 0.000 0.194 135 K C 0.570 177.205 176.600 0.058 0.000 1.033 135 K CA 0.975 57.302 56.287 0.067 0.000 1.004 135 K CB -0.083 32.475 32.500 0.096 0.000 0.798 135 K HN 0.287 nan 8.250 nan 0.000 0.495 136 D N 1.458 121.894 120.400 0.058 0.000 2.363 136 D HA 0.066 4.705 4.640 -0.001 0.000 0.214 136 D C -0.244 176.111 176.300 0.092 0.000 1.093 136 D CA -0.034 54.012 54.000 0.077 0.000 0.837 136 D CB 0.641 41.496 40.800 0.093 0.000 0.948 136 D HN -0.039 nan 8.370 nan 0.000 0.507 137 V N 1.432 121.405 119.914 0.098 0.000 2.572 137 V HA 0.035 4.155 4.120 -0.001 0.000 0.291 137 V C 1.361 177.474 176.094 0.032 0.000 1.039 137 V CA 0.516 62.880 62.300 0.107 0.000 1.055 137 V CB 1.624 33.532 31.823 0.141 0.000 0.969 137 V HN -0.004 nan 8.190 nan 0.000 0.482 138 K N 2.956 123.360 120.400 0.006 0.000 2.474 138 K HA 0.342 4.661 4.320 -0.001 0.000 0.202 138 K C -0.505 176.048 176.600 -0.078 0.000 1.248 138 K CA 0.193 56.465 56.287 -0.024 0.000 0.946 138 K CB 1.324 33.819 32.500 -0.009 0.000 1.102 138 K HN 0.460 nan 8.250 nan 0.000 0.541 139 V N 1.805 121.668 119.914 -0.083 0.000 2.841 139 V HA 0.379 4.498 4.120 -0.001 0.000 0.310 139 V C -0.950 175.057 176.094 -0.144 0.000 1.090 139 V CA -0.964 61.264 62.300 -0.120 0.000 0.930 139 V CB 2.507 34.319 31.823 -0.019 0.000 1.014 139 V HN -0.201 nan 8.190 nan 0.000 0.425 140 V N 4.913 124.673 119.914 -0.257 0.000 2.483 140 V HA 0.524 4.643 4.120 -0.001 0.000 0.297 140 V C -0.490 175.514 176.094 -0.151 0.000 1.027 140 V CA -0.351 61.835 62.300 -0.190 0.000 0.855 140 V CB 1.883 33.528 31.823 -0.298 0.000 0.995 140 V HN 0.685 nan 8.190 nan 0.000 0.424 141 I N 5.698 126.189 120.570 -0.132 0.000 2.330 141 I HA 0.417 4.587 4.170 -0.001 0.000 0.289 141 I C -0.575 175.418 176.117 -0.207 0.000 1.001 141 I CA -0.369 60.743 61.300 -0.313 0.000 1.193 141 I CB 1.506 39.320 38.000 -0.310 0.000 1.345 141 I HN 0.347 nan 8.210 nan 0.000 0.461 142 L N 6.322 127.415 121.223 -0.217 0.000 2.305 142 L HA 0.626 4.965 4.340 -0.001 0.000 0.284 142 L C 0.339 177.214 176.870 0.008 0.000 1.013 142 L CA -0.143 54.646 54.840 -0.085 0.000 0.819 142 L CB 1.530 43.581 42.059 -0.013 0.000 1.227 142 L HN 0.679 nan 8.230 nan 0.000 0.417 143 G N 1.857 110.672 108.800 0.026 0.000 2.753 143 G HA2 0.215 4.174 3.960 -0.001 0.000 0.285 143 G HA3 0.215 4.174 3.960 -0.001 0.000 0.285 143 G C 0.024 174.966 174.900 0.069 0.000 1.344 143 G CA -0.172 45.011 45.100 0.138 0.000 1.050 143 G HN 0.661 nan 8.290 nan 0.000 0.532 144 Q N -1.244 118.627 119.800 0.118 0.000 2.042 144 Q HA 0.099 4.439 4.340 -0.001 0.000 0.194 144 Q C -0.212 175.710 176.000 -0.130 0.000 0.978 144 Q CA 1.307 57.130 55.803 0.034 0.000 0.828 144 Q CB 0.193 28.942 28.738 0.020 0.000 0.901 144 Q HN 0.681 nan 8.270 nan 0.000 0.461 145 D N -1.069 119.208 120.400 -0.206 0.000 2.622 145 D HA 0.315 4.954 4.640 -0.001 0.000 0.255 145 D C -2.829 173.276 176.300 -0.324 0.000 1.246 145 D CA -1.819 52.026 54.000 -0.258 0.000 0.795 145 D CB 0.772 41.452 40.800 -0.199 0.000 1.369 145 D HN -0.058 nan 8.370 nan 0.000 0.425 146 P HA 0.053 nan 4.420 nan 0.000 0.270 146 P C -0.491 176.652 177.300 -0.261 0.000 1.221 146 P CA 0.086 62.990 63.100 -0.326 0.000 0.788 146 P CB 0.064 31.635 31.700 -0.216 0.000 0.904 147 Y N 0.976 121.141 120.300 -0.225 0.000 2.597 147 Y HA -0.012 4.538 4.550 -0.001 0.000 0.336 147 Y C 2.024 177.770 175.900 -0.256 0.000 1.216 147 Y CA 0.750 58.673 58.100 -0.296 0.000 1.463 147 Y CB -0.130 38.164 38.460 -0.277 0.000 1.303 147 Y HN 0.499 nan 8.280 nan 0.000 0.576 148 H N 0.687 119.787 119.070 0.050 0.000 2.505 148 H HA 0.408 4.963 4.556 -0.001 0.000 0.286 148 H C 0.403 175.672 175.328 -0.098 0.000 1.072 148 H CA 0.080 56.154 56.048 0.043 0.000 1.141 148 H CB 0.063 29.846 29.762 0.036 0.000 1.550 148 H HN 0.689 nan 8.280 nan 0.000 0.547 149 G N 1.750 110.377 108.800 -0.288 0.000 2.461 149 G HA2 0.412 4.372 3.960 -0.001 0.000 0.329 149 G HA3 0.412 4.372 3.960 -0.001 0.000 0.329 149 G C -2.909 171.593 174.900 -0.663 0.000 1.170 149 G CA -1.887 43.046 45.100 -0.279 0.000 0.935 149 G HN 0.001 nan 8.290 nan 0.000 0.492 150 P HA 0.060 nan 4.420 nan 0.000 0.267 150 P C 0.429 177.557 177.300 -0.287 0.000 1.209 150 P CA 0.295 63.224 63.100 -0.285 0.000 0.763 150 P CB 0.459 32.164 31.700 0.009 0.000 0.816 151 N N 0.901 119.432 118.700 -0.282 0.000 2.800 151 N HA -0.268 4.471 4.740 -0.001 0.000 0.250 151 N C 0.581 175.971 175.510 -0.199 0.000 1.078 151 N CA 0.444 53.393 53.050 -0.168 0.000 0.804 151 N CB -0.438 37.991 38.487 -0.095 0.000 1.135 151 N HN 0.533 nan 8.380 nan 0.000 0.565 152 Q N 0.298 119.919 119.800 -0.298 0.000 2.103 152 Q HA 0.297 4.636 4.340 -0.001 0.000 0.193 152 Q C 0.804 176.777 176.000 -0.045 0.000 0.986 152 Q CA 0.840 56.497 55.803 -0.244 0.000 0.834 152 Q CB 0.106 28.616 28.738 -0.379 0.000 0.915 152 Q HN 0.391 nan 8.270 nan 0.000 0.483 153 A N 1.620 124.438 122.820 -0.004 0.000 2.511 153 A HA 0.049 4.368 4.320 -0.001 0.000 0.242 153 A C -0.126 177.499 177.584 0.067 0.000 1.069 153 A CA 0.530 52.613 52.037 0.076 0.000 0.763 153 A CB -0.336 18.657 19.000 -0.013 0.000 1.001 153 A HN 0.690 nan 8.150 nan 0.000 0.498 154 H N -0.309 118.722 119.070 -0.065 0.000 2.985 154 H HA 0.486 5.041 4.556 -0.001 0.000 0.246 154 H C 0.735 175.989 175.328 -0.123 0.000 1.181 154 H CA 0.326 56.308 56.048 -0.110 0.000 0.972 154 H CB 0.037 29.747 29.762 -0.087 0.000 2.016 154 H HN 1.436 nan 8.280 nan 0.000 0.672 155 G N 0.618 109.215 108.800 -0.340 0.000 2.213 155 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.226 155 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.226 155 G C -0.211 174.569 174.900 -0.200 0.000 0.992 155 G CA 0.044 44.992 45.100 -0.253 0.000 0.632 155 G HN 0.314 nan 8.290 nan 0.000 0.511 156 L N 1.859 122.826 121.223 -0.426 0.000 2.313 156 L HA 0.491 4.830 4.340 -0.001 0.000 0.283 156 L C 1.555 178.292 176.870 -0.222 0.000 1.013 156 L CA -0.994 53.700 54.840 -0.243 0.000 0.816 156 L CB 1.618 43.542 42.059 -0.226 0.000 1.236 156 L HN 0.505 nan 8.230 nan 0.000 0.419 157 C N 1.560 120.746 119.300 -0.189 0.000 2.611 157 C HA 0.196 4.655 4.460 -0.001 0.000 0.416 157 C C 1.183 176.110 174.990 -0.105 0.000 1.366 157 C CA -0.354 58.465 59.018 -0.331 0.000 1.761 157 C CB -1.110 26.417 27.740 -0.355 0.000 2.619 157 C HN 0.908 nan 8.230 nan 0.000 0.606 158 F N 0.766 120.620 119.950 -0.160 0.000 2.825 158 F HA -0.195 4.331 4.527 -0.002 0.000 0.358 158 F C 1.283 177.240 175.800 0.262 0.000 0.639 158 F CA 1.509 59.495 58.000 -0.022 0.000 1.153 158 F CB -1.985 37.063 39.000 0.081 0.000 1.610 158 F HN 0.954 nan 8.300 nan 0.000 0.305 159 S N 0.044 115.937 115.700 0.321 0.000 2.616 159 S HA 0.772 5.241 4.470 -0.001 0.000 0.277 159 S C -0.342 174.500 174.600 0.405 0.000 1.234 159 S CA 0.149 58.537 58.200 0.314 0.000 1.028 159 S CB 1.490 64.855 63.200 0.275 0.000 0.988 159 S HN 0.812 nan 8.310 nan 0.000 0.522 160 V N 2.557 122.622 119.914 0.251 0.000 2.733 160 V HA 0.573 4.693 4.120 -0.001 0.000 0.306 160 V C -0.843 175.210 176.094 -0.069 0.000 1.084 160 V CA -1.008 61.342 62.300 0.083 0.000 0.905 160 V CB 1.205 32.975 31.823 -0.088 0.000 1.010 160 V HN 0.897 nan 8.190 nan 0.000 0.424 161 Q N 2.747 122.377 119.800 -0.283 0.000 2.340 161 Q HA 0.452 4.792 4.340 -0.001 0.000 0.249 161 Q C 0.001 175.916 176.000 -0.143 0.000 0.957 161 Q CA -0.444 55.178 55.803 -0.301 0.000 0.882 161 Q CB 1.149 29.642 28.738 -0.409 0.000 1.235 161 Q HN 0.701 nan 8.270 nan 0.000 0.439 162 R N 2.242 122.672 120.500 -0.117 0.000 2.698 162 R HA 0.002 4.341 4.340 -0.001 0.000 0.266 162 R C -1.440 174.816 176.300 -0.073 0.000 1.026 162 R CA -0.731 55.325 56.100 -0.073 0.000 1.102 162 R CB -0.032 30.210 30.300 -0.095 0.000 0.978 162 R HN 0.533 nan 8.270 nan 0.000 0.436 163 P HA 0.052 nan 4.420 nan 0.000 0.262 163 P C -0.253 177.035 177.300 -0.020 0.000 1.304 163 P CA 0.059 63.143 63.100 -0.026 0.000 0.859 163 P CB 0.386 32.072 31.700 -0.023 0.000 1.310 164 V N 4.790 124.678 119.914 -0.043 0.000 2.584 164 V HA 0.002 4.121 4.120 -0.001 0.000 0.303 164 V C -1.588 174.487 176.094 -0.031 0.000 1.035 164 V CA -0.589 61.676 62.300 -0.057 0.000 1.172 164 V CB -0.538 31.225 31.823 -0.100 0.000 0.896 164 V HN 0.235 nan 8.190 nan 0.000 0.486 165 P HA 0.262 nan 4.420 nan 0.000 0.275 165 P C -2.730 174.555 177.300 -0.024 0.000 1.228 165 P CA -1.981 61.123 63.100 0.007 0.000 0.786 165 P CB 0.240 31.942 31.700 0.004 0.000 0.927 166 P HA 0.112 nan 4.420 nan 0.000 0.261 166 P C -2.203 175.054 177.300 -0.071 0.000 1.183 166 P CA -0.198 62.900 63.100 -0.005 0.000 0.761 166 P CB -0.918 30.853 31.700 0.118 0.000 0.785 167 P HA 0.092 nan 4.420 nan 0.000 0.275 167 P C -1.742 175.548 177.300 -0.017 0.000 1.266 167 P CA -1.217 61.760 63.100 -0.206 0.000 0.793 167 P CB -0.439 30.906 31.700 -0.591 0.000 1.074 168 P HA -0.211 nan 4.420 nan 0.000 0.216 168 P C 1.416 178.755 177.300 0.065 0.000 1.157 168 P CA 1.965 65.102 63.100 0.063 0.000 0.880 168 P CB -0.269 31.473 31.700 0.070 0.000 0.791 169 S N -0.797 114.986 115.700 0.138 0.000 2.370 169 S HA -0.167 4.303 4.470 -0.001 0.000 0.226 169 S C 1.770 176.337 174.600 -0.055 0.000 1.033 169 S CA 1.164 59.409 58.200 0.075 0.000 1.011 169 S CB -1.127 62.268 63.200 0.326 0.000 0.852 169 S HN 0.070 nan 8.310 nan 0.000 0.457 170 L N 1.952 123.205 121.223 0.050 0.000 2.156 170 L HA 0.040 4.380 4.340 -0.001 0.000 0.208 170 L C 2.098 178.781 176.870 -0.312 0.000 1.095 170 L CA 1.659 56.394 54.840 -0.175 0.000 0.770 170 L CB -0.653 41.312 42.059 -0.157 0.000 0.914 170 L HN 0.070 nan 8.230 nan 0.000 0.439 171 E N -0.050 120.104 120.200 -0.077 0.000 2.110 171 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 171 E C 1.901 178.585 176.600 0.140 0.000 0.988 171 E CA 0.891 57.348 56.400 0.095 0.000 0.804 171 E CB -0.293 29.500 29.700 0.155 0.000 0.745 171 E HN 0.562 nan 8.360 nan 0.000 0.458 172 N N 0.625 119.367 118.700 0.071 0.000 2.188 172 N HA -0.053 4.686 4.740 -0.001 0.000 0.184 172 N C 2.039 177.667 175.510 0.197 0.000 1.018 172 N CA 0.546 53.703 53.050 0.178 0.000 0.858 172 N CB -0.196 38.221 38.487 -0.117 0.000 0.989 172 N HN 0.210 nan 8.380 nan 0.000 0.426 173 I N 0.046 120.575 120.570 -0.067 0.000 2.226 173 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 173 I C 1.681 177.859 176.117 0.102 0.000 1.100 173 I CA 0.988 62.314 61.300 0.044 0.000 1.374 173 I CB -0.240 37.705 38.000 -0.093 0.000 1.057 173 I HN 0.062 nan 8.210 nan 0.000 0.413 174 Y N 0.982 121.304 120.300 0.037 0.000 2.224 174 Y HA -0.226 4.323 4.550 -0.002 0.000 0.289 174 Y C 2.540 178.489 175.900 0.082 0.000 1.146 174 Y CA 0.944 59.068 58.100 0.041 0.000 1.182 174 Y CB -0.869 37.651 38.460 0.100 0.000 0.983 174 Y HN 0.142 nan 8.280 nan 0.000 0.524 175 K N 0.388 120.966 120.400 0.296 0.000 2.057 175 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 175 K C 2.088 178.737 176.600 0.082 0.000 1.049 175 K CA 1.791 58.181 56.287 0.173 0.000 0.931 175 K CB -0.002 32.582 32.500 0.140 0.000 0.714 175 K HN 0.146 nan 8.250 nan 0.000 0.440 176 E N 0.946 121.253 120.200 0.178 0.000 2.072 176 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 176 E C 1.934 178.482 176.600 -0.086 0.000 0.985 176 E CA 1.112 57.571 56.400 0.097 0.000 0.801 176 E CB -0.270 29.551 29.700 0.201 0.000 0.750 176 E HN 0.344 nan 8.360 nan 0.000 0.452 177 L N 0.110 121.140 121.223 -0.322 0.000 2.079 177 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 177 L C 2.433 179.122 176.870 -0.302 0.000 1.081 177 L CA 1.422 55.823 54.840 -0.732 0.000 0.752 177 L CB -0.274 40.836 42.059 -1.582 0.000 0.896 177 L HN 0.133 nan 8.230 nan 0.000 0.433 178 S N -1.190 114.515 115.700 0.008 0.000 2.383 178 S HA -0.156 4.313 4.470 -0.001 0.000 0.227 178 S C 1.960 176.599 174.600 0.065 0.000 1.026 178 S CA 1.730 60.041 58.200 0.185 0.000 0.981 178 S CB -0.239 63.083 63.200 0.202 0.000 0.818 178 S HN 0.661 nan 8.310 nan 0.000 0.472 179 T N -0.956 113.598 114.554 0.001 0.000 3.035 179 T HA 0.056 4.405 4.350 -0.001 0.000 0.259 179 T C 1.345 176.035 174.700 -0.017 0.000 1.078 179 T CA 1.036 63.127 62.100 -0.016 0.000 1.132 179 T CB -0.176 68.662 68.868 -0.049 0.000 0.900 179 T HN 0.191 nan 8.240 nan 0.000 0.480 180 D N 0.657 121.035 120.400 -0.036 0.000 2.216 180 D HA 0.076 4.715 4.640 -0.001 0.000 0.208 180 D C 0.191 176.487 176.300 -0.007 0.000 0.960 180 D CA 0.356 54.339 54.000 -0.028 0.000 0.861 180 D CB 0.092 40.879 40.800 -0.022 0.000 0.985 180 D HN 0.297 nan 8.370 nan 0.000 0.493 181 I N 2.072 122.637 120.570 -0.009 0.000 2.382 181 I HA 0.122 4.291 4.170 -0.001 0.000 0.285 181 I C 1.375 177.560 176.117 0.114 0.000 1.007 181 I CA -0.332 61.008 61.300 0.066 0.000 1.142 181 I CB 1.177 39.230 38.000 0.088 0.000 1.289 181 I HN 0.153 nan 8.210 nan 0.000 0.453 182 E N 4.124 124.379 120.200 0.092 0.000 2.118 182 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 182 E C 0.206 176.863 176.600 0.095 0.000 0.992 182 E CA 1.344 57.792 56.400 0.080 0.000 0.804 182 E CB 0.179 29.913 29.700 0.057 0.000 0.741 182 E HN 0.524 nan 8.360 nan 0.000 0.458 183 D N -0.025 120.445 120.400 0.117 0.000 2.355 183 D HA -0.009 4.630 4.640 -0.001 0.000 0.218 183 D C -0.183 176.187 176.300 0.117 0.000 1.004 183 D CA 0.212 54.273 54.000 0.102 0.000 0.880 183 D CB -0.091 40.770 40.800 0.101 0.000 0.911 183 D HN 0.124 nan 8.370 nan 0.000 0.528 184 F N 2.280 122.247 119.950 0.029 0.000 2.456 184 F HA 0.176 4.702 4.527 -0.001 0.000 0.358 184 F C 0.095 175.884 175.800 -0.017 0.000 1.095 184 F CA -0.572 57.437 58.000 0.014 0.000 1.216 184 F CB 0.706 39.709 39.000 0.006 0.000 1.125 184 F HN -0.292 nan 8.300 nan 0.000 0.549 185 V N 3.437 122.914 119.914 -0.729 0.000 2.925 185 V HA 0.351 4.470 4.120 -0.001 0.000 0.311 185 V C -0.294 175.307 176.094 -0.820 0.000 1.104 185 V CA -1.076 60.936 62.300 -0.481 0.000 0.954 185 V CB 1.292 32.967 31.823 -0.246 0.000 1.022 185 V HN 0.819 nan 8.190 nan 0.000 0.427 186 H N 5.673 124.436 119.070 -0.512 0.000 3.167 186 H HA 0.092 4.647 4.556 -0.001 0.000 0.306 186 H C -1.528 173.456 175.328 -0.574 0.000 0.965 186 H CA 0.018 55.743 56.048 -0.538 0.000 1.408 186 H CB 1.696 31.318 29.762 -0.233 0.000 1.406 186 H HN 0.667 nan 8.280 nan 0.000 0.576 187 P HA 0.029 nan 4.420 nan 0.000 0.237 187 P C 0.763 177.980 177.300 -0.139 0.000 1.178 187 P CA 1.181 64.007 63.100 -0.457 0.000 0.766 187 P CB 0.396 31.682 31.700 -0.689 0.000 0.876 188 G N 0.628 109.536 108.800 0.180 0.000 2.143 188 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.249 188 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.249 188 G C 0.007 175.044 174.900 0.228 0.000 0.981 188 G CA 0.491 45.708 45.100 0.196 0.000 0.665 188 G HN 0.799 nan 8.290 nan 0.000 0.528 189 H N -4.944 114.231 119.070 0.174 0.000 2.932 189 H HA 0.597 5.152 4.556 -0.001 0.000 0.307 189 H C 0.531 175.970 175.328 0.185 0.000 1.391 189 H CA -0.212 55.914 56.048 0.130 0.000 1.130 189 H CB 1.024 30.814 29.762 0.046 0.000 1.836 189 H HN 0.655 nan 8.280 nan 0.000 0.522 190 G N -0.447 108.518 108.800 0.275 0.000 3.774 190 G HA2 0.099 4.059 3.960 -0.001 0.000 0.287 190 G HA3 0.099 4.059 3.960 -0.001 0.000 0.287 190 G C -0.722 174.301 174.900 0.205 0.000 1.030 190 G CA -0.062 45.148 45.100 0.184 0.000 0.824 190 G HN 0.643 nan 8.290 nan 0.000 0.518 191 D N 1.112 121.761 120.400 0.413 0.000 2.339 191 D HA 0.187 4.826 4.640 -0.001 0.000 0.241 191 D C 1.092 177.470 176.300 0.131 0.000 1.183 191 D CA -0.289 53.842 54.000 0.218 0.000 0.859 191 D CB 1.159 42.004 40.800 0.075 0.000 1.067 191 D HN 0.077 nan 8.370 nan 0.000 0.484 192 L N 2.807 124.051 121.223 0.034 0.000 2.685 192 L HA 0.056 4.395 4.340 -0.001 0.000 0.233 192 L C 2.022 178.879 176.870 -0.023 0.000 1.173 192 L CA -0.192 54.530 54.840 -0.197 0.000 0.961 192 L CB -0.008 41.903 42.059 -0.246 0.000 1.217 192 L HN 0.221 nan 8.230 nan 0.000 0.478 193 S N 0.879 116.624 115.700 0.076 0.000 2.400 193 S HA -0.155 4.314 4.470 -0.001 0.000 0.232 193 S C 2.196 176.866 174.600 0.117 0.000 1.025 193 S CA 1.423 59.690 58.200 0.112 0.000 0.993 193 S CB -0.296 62.964 63.200 0.100 0.000 0.808 193 S HN 0.670 nan 8.310 nan 0.000 0.478 194 G N 0.804 109.657 108.800 0.089 0.000 2.440 194 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 194 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 194 G C 1.024 176.086 174.900 0.270 0.000 1.154 194 G CA 0.897 46.083 45.100 0.144 0.000 0.767 194 G HN 0.482 nan 8.290 nan 0.000 0.552 195 W N 0.925 122.306 121.300 0.135 0.000 2.409 195 W HA 0.238 4.897 4.660 -0.001 0.000 0.299 195 W C 2.937 179.496 176.519 0.067 0.000 1.203 195 W CA 0.431 57.825 57.345 0.081 0.000 1.298 195 W CB -1.277 28.297 29.460 0.190 0.000 1.127 195 W HN 0.317 nan 8.180 nan 0.000 0.528 196 A N 0.733 123.757 122.820 0.341 0.000 1.908 196 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 196 A C 1.990 179.684 177.584 0.183 0.000 1.181 196 A CA 2.059 54.237 52.037 0.235 0.000 0.627 196 A CB -0.764 18.348 19.000 0.186 0.000 0.818 196 A HN 0.310 nan 8.150 nan 0.000 0.445 197 K N -0.455 120.042 120.400 0.162 0.000 2.283 197 K HA -0.100 4.219 4.320 -0.001 0.000 0.202 197 K C 1.695 178.364 176.600 0.115 0.000 1.048 197 K CA 1.217 57.582 56.287 0.130 0.000 0.948 197 K CB -0.080 32.486 32.500 0.111 0.000 0.742 197 K HN 0.621 nan 8.250 nan 0.000 0.458 198 Q N -0.575 119.292 119.800 0.111 0.000 2.403 198 Q HA 0.072 4.411 4.340 -0.001 0.000 0.203 198 Q C 0.509 176.537 176.000 0.047 0.000 0.932 198 Q CA 0.420 56.257 55.803 0.057 0.000 0.945 198 Q CB 0.882 29.623 28.738 0.006 0.000 1.045 198 Q HN 0.481 nan 8.270 nan 0.000 0.511 199 G N 0.351 109.210 108.800 0.097 0.000 2.134 199 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.209 199 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.209 199 G C -0.104 174.854 174.900 0.097 0.000 0.993 199 G CA -0.320 44.843 45.100 0.105 0.000 0.669 199 G HN 0.185 nan 8.290 nan 0.000 0.519 200 V N 1.870 121.853 119.914 0.116 0.000 2.318 200 V HA 0.537 4.656 4.120 -0.001 0.000 0.271 200 V C 0.621 176.826 176.094 0.185 0.000 1.030 200 V CA -0.735 61.640 62.300 0.124 0.000 0.844 200 V CB 1.251 33.165 31.823 0.152 0.000 1.015 200 V HN 0.506 nan 8.190 nan 0.000 0.460 201 L N 7.367 128.689 121.223 0.166 0.000 2.418 201 L HA 0.323 4.662 4.340 -0.001 0.000 0.274 201 L C -0.145 176.796 176.870 0.119 0.000 1.135 201 L CA 0.537 55.494 54.840 0.194 0.000 0.870 201 L CB 0.257 42.472 42.059 0.261 0.000 1.154 201 L HN 0.533 nan 8.230 nan 0.000 0.462 202 L N 6.961 128.255 121.223 0.119 0.000 2.407 202 L HA 0.349 4.688 4.340 -0.001 0.000 0.261 202 L C -0.381 176.438 176.870 -0.085 0.000 1.108 202 L CA -0.327 54.558 54.840 0.076 0.000 0.995 202 L CB 0.599 42.747 42.059 0.148 0.000 1.349 202 L HN 0.559 nan 8.230 nan 0.000 0.423 203 L N 2.409 123.525 121.223 -0.177 0.000 2.334 203 L HA 0.597 4.936 4.340 -0.001 0.000 0.270 203 L C -0.369 176.293 176.870 -0.347 0.000 1.018 203 L CA -0.087 54.507 54.840 -0.409 0.000 0.811 203 L CB 1.544 43.351 42.059 -0.419 0.000 1.271 203 L HN 0.331 nan 8.230 nan 0.000 0.443 204 N N 1.314 119.746 118.700 -0.447 0.000 2.272 204 N HA 0.477 5.216 4.740 -0.001 0.000 0.305 204 N C 0.258 175.606 175.510 -0.270 0.000 1.103 204 N CA 0.115 52.962 53.050 -0.338 0.000 0.791 204 N CB 2.092 40.336 38.487 -0.405 0.000 1.356 204 N HN 0.762 nan 8.380 nan 0.000 0.486 205 A N 1.024 123.764 122.820 -0.132 0.000 1.969 205 A HA 0.031 4.350 4.320 -0.001 0.000 0.218 205 A C 0.623 178.197 177.584 -0.017 0.000 1.169 205 A CA 1.178 53.198 52.037 -0.029 0.000 0.635 205 A CB 0.113 19.152 19.000 0.066 0.000 0.810 205 A HN 0.372 nan 8.150 nan 0.000 0.445 206 V N 0.337 120.171 119.914 -0.133 0.000 2.487 206 V HA 0.289 4.409 4.120 -0.001 0.000 0.298 206 V C 0.507 176.256 176.094 -0.574 0.000 1.028 206 V CA -0.368 61.809 62.300 -0.204 0.000 0.860 206 V CB 1.619 33.411 31.823 -0.053 0.000 0.991 206 V HN 0.419 nan 8.190 nan 0.000 0.427 207 L N 3.881 124.328 121.223 -1.293 0.000 2.607 207 L HA 0.227 4.566 4.340 -0.001 0.000 0.228 207 L C 0.798 177.191 176.870 -0.795 0.000 1.123 207 L CA 0.370 54.478 54.840 -1.221 0.000 0.890 207 L CB 0.059 41.151 42.059 -1.611 0.000 1.103 207 L HN 0.864 nan 8.230 nan 0.000 0.468 208 T N -3.471 110.805 114.554 -0.464 0.000 2.864 208 T HA 0.691 5.041 4.350 -0.001 0.000 0.299 208 T C -0.857 173.789 174.700 -0.090 0.000 1.166 208 T CA -0.789 61.288 62.100 -0.038 0.000 1.007 208 T CB 2.814 71.933 68.868 0.418 0.000 1.219 208 T HN -0.227 nan 8.240 nan 0.000 0.506 209 V N 0.157 119.903 119.914 -0.280 0.000 3.000 209 V HA 0.627 4.746 4.120 -0.001 0.000 0.300 209 V C -0.962 174.805 176.094 -0.545 0.000 1.251 209 V CA -1.063 60.948 62.300 -0.482 0.000 0.972 209 V CB 2.208 33.937 31.823 -0.158 0.000 1.065 209 V HN 1.152 nan 8.190 nan 0.000 0.431 210 R N 4.270 124.394 120.500 -0.627 0.000 2.340 210 R HA 0.682 5.021 4.340 -0.001 0.000 0.300 210 R C 0.341 176.510 176.300 -0.219 0.000 1.069 210 R CA 0.368 56.242 56.100 -0.376 0.000 0.984 210 R CB 1.189 31.303 30.300 -0.311 0.000 1.003 210 R HN 1.181 nan 8.270 nan 0.000 0.459 211 A N 4.043 126.717 122.820 -0.243 0.000 2.598 211 A HA -0.071 4.248 4.320 -0.001 0.000 0.239 211 A C 0.223 177.724 177.584 -0.138 0.000 1.032 211 A CA 0.778 52.709 52.037 -0.177 0.000 0.760 211 A CB -0.198 18.631 19.000 -0.285 0.000 0.946 211 A HN 1.139 nan 8.150 nan 0.000 0.512 212 H N -0.142 119.023 119.070 0.159 0.000 3.366 212 H HA -0.169 4.386 4.556 -0.001 0.000 0.233 212 H C -0.199 174.891 175.328 -0.397 0.000 1.102 212 H CA 1.805 57.809 56.048 -0.073 0.000 1.184 212 H CB -1.648 28.127 29.762 0.022 0.000 1.216 212 H HN 0.890 nan 8.280 nan 0.000 0.317 213 Q N 0.125 119.749 119.800 -0.293 0.000 2.558 213 Q HA 0.655 4.994 4.340 -0.001 0.000 0.252 213 Q C -0.061 175.780 176.000 -0.265 0.000 1.015 213 Q CA 0.028 55.671 55.803 -0.266 0.000 0.720 213 Q CB 1.884 30.534 28.738 -0.147 0.000 1.215 213 Q HN 0.418 nan 8.270 nan 0.000 0.500 214 A N 2.553 125.181 122.820 -0.320 0.000 2.546 214 A HA 0.005 4.325 4.320 -0.001 0.000 0.243 214 A C 0.638 178.145 177.584 -0.128 0.000 1.063 214 A CA 0.652 52.614 52.037 -0.124 0.000 0.757 214 A CB -0.204 18.767 19.000 -0.048 0.000 0.991 214 A HN 1.084 nan 8.150 nan 0.000 0.503 215 N N 0.255 118.873 118.700 -0.136 0.000 2.741 215 N HA -0.253 4.486 4.740 -0.001 0.000 0.251 215 N C 1.217 176.669 175.510 -0.097 0.000 1.112 215 N CA 0.640 53.581 53.050 -0.181 0.000 0.750 215 N CB -0.810 37.486 38.487 -0.317 0.000 1.119 215 N HN 0.956 nan 8.380 nan 0.000 0.561 216 S N -1.439 114.223 115.700 -0.063 0.000 2.447 216 S HA -0.118 4.352 4.470 -0.001 0.000 0.233 216 S C 0.896 175.638 174.600 0.236 0.000 1.006 216 S CA 0.803 59.016 58.200 0.021 0.000 0.957 216 S CB -0.169 63.003 63.200 -0.046 0.000 0.773 216 S HN 0.555 nan 8.310 nan 0.000 0.507 217 H N 1.753 120.869 119.070 0.077 0.000 2.507 217 H HA 0.250 4.806 4.556 -0.001 0.000 0.294 217 H C 0.231 175.651 175.328 0.153 0.000 1.064 217 H CA -0.633 55.542 56.048 0.212 0.000 1.138 217 H CB 0.257 30.236 29.762 0.362 0.000 1.515 217 H HN 0.580 nan 8.280 nan 0.000 0.547 218 K N 0.883 121.363 120.400 0.135 0.000 2.202 218 K HA 0.073 4.392 4.320 -0.001 0.000 0.264 218 K C -0.041 176.581 176.600 0.038 0.000 1.010 218 K CA -0.381 55.944 56.287 0.064 0.000 0.940 218 K CB 0.858 33.309 32.500 -0.081 0.000 0.983 218 K HN 0.181 nan 8.250 nan 0.000 0.475 219 E N 0.025 120.262 120.200 0.062 0.000 2.586 219 E HA -0.213 4.136 4.350 -0.001 0.000 0.259 219 E C -0.055 176.501 176.600 -0.074 0.000 1.107 219 E CA 0.268 56.679 56.400 0.018 0.000 0.754 219 E CB -0.647 29.060 29.700 0.011 0.000 1.335 219 E HN 0.535 nan 8.360 nan 0.000 0.411 220 R N -0.951 119.485 120.500 -0.108 0.000 2.437 220 R HA 0.226 4.566 4.340 -0.001 0.000 0.257 220 R C 1.502 177.694 176.300 -0.180 0.000 0.927 220 R CA 0.841 56.757 56.100 -0.307 0.000 1.078 220 R CB 1.254 31.158 30.300 -0.659 0.000 1.161 220 R HN 0.361 nan 8.270 nan 0.000 0.529 221 G N -0.640 108.150 108.800 -0.017 0.000 2.367 221 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.181 221 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.181 221 G C 0.775 175.822 174.900 0.245 0.000 1.000 221 G CA -0.226 44.946 45.100 0.119 0.000 0.693 221 G HN 0.297 nan 8.290 nan 0.000 0.480 222 W N 1.152 122.593 121.300 0.236 0.000 2.363 222 W HA 0.165 4.824 4.660 -0.002 0.000 0.296 222 W C 2.396 179.101 176.519 0.310 0.000 1.212 222 W CA 1.370 58.897 57.345 0.302 0.000 1.260 222 W CB 0.137 29.716 29.460 0.199 0.000 1.131 222 W HN 0.333 nan 8.180 nan 0.000 0.530 223 E N -0.075 120.383 120.200 0.431 0.000 2.085 223 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 223 E C 1.906 178.639 176.600 0.222 0.000 0.994 223 E CA 1.707 58.272 56.400 0.274 0.000 0.801 223 E CB -0.534 29.274 29.700 0.180 0.000 0.743 223 E HN 0.352 nan 8.360 nan 0.000 0.453 224 Q N -0.928 118.970 119.800 0.165 0.000 2.167 224 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 224 Q C 1.816 177.943 176.000 0.212 0.000 0.970 224 Q CA 0.954 56.752 55.803 -0.008 0.000 0.855 224 Q CB -0.096 28.343 28.738 -0.498 0.000 0.911 224 Q HN 0.319 nan 8.270 nan 0.000 0.438 225 F N 0.910 121.118 119.950 0.430 0.000 2.128 225 F HA -0.145 4.381 4.527 -0.001 0.000 0.295 225 F C 2.368 178.464 175.800 0.495 0.000 1.100 225 F CA 2.007 60.398 58.000 0.651 0.000 1.260 225 F CB -0.662 38.921 39.000 0.972 0.000 1.009 225 F HN 0.159 nan 8.300 nan 0.000 0.476 226 T N -2.806 111.990 114.554 0.403 0.000 2.962 226 T HA -0.132 4.217 4.350 -0.001 0.000 0.270 226 T C 1.587 176.331 174.700 0.073 0.000 1.088 226 T CA 1.324 63.510 62.100 0.142 0.000 1.127 226 T CB -0.528 68.415 68.868 0.125 0.000 0.883 226 T HN 0.154 nan 8.240 nan 0.000 0.493 227 D N 1.832 122.292 120.400 0.100 0.000 2.144 227 D HA 0.130 4.769 4.640 -0.001 0.000 0.200 227 D C 2.420 178.748 176.300 0.047 0.000 0.978 227 D CA 1.262 55.295 54.000 0.055 0.000 0.833 227 D CB -0.559 40.266 40.800 0.041 0.000 0.961 227 D HN 0.535 nan 8.370 nan 0.000 0.470 228 A N 0.278 123.123 122.820 0.042 0.000 1.933 228 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 228 A C 2.467 180.092 177.584 0.069 0.000 1.175 228 A CA 1.148 53.210 52.037 0.043 0.000 0.628 228 A CB -0.632 18.382 19.000 0.024 0.000 0.814 228 A HN 0.148 nan 8.150 nan 0.000 0.444 229 V N -0.542 119.386 119.914 0.025 0.000 2.307 229 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 229 V C 2.561 178.787 176.094 0.220 0.000 1.045 229 V CA 1.965 64.358 62.300 0.155 0.000 1.024 229 V CB -0.781 31.139 31.823 0.162 0.000 0.651 229 V HN 0.362 nan 8.190 nan 0.000 0.449 230 V N -0.280 119.725 119.914 0.152 0.000 2.343 230 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 230 V C 2.699 178.858 176.094 0.108 0.000 1.051 230 V CA 2.366 64.759 62.300 0.156 0.000 1.036 230 V CB -0.609 31.245 31.823 0.053 0.000 0.654 230 V HN 0.627 nan 8.190 nan 0.000 0.451 231 S N -1.544 114.204 115.700 0.079 0.000 2.368 231 S HA -0.275 4.194 4.470 -0.001 0.000 0.225 231 S C 1.675 176.311 174.600 0.060 0.000 1.030 231 S CA 1.956 60.183 58.200 0.045 0.000 0.999 231 S CB -0.466 62.760 63.200 0.043 0.000 0.844 231 S HN 0.716 nan 8.310 nan 0.000 0.459 232 W N 1.665 122.952 121.300 -0.021 0.000 2.379 232 W HA 0.025 4.684 4.660 -0.001 0.000 0.307 232 W C 1.870 178.353 176.519 -0.061 0.000 1.200 232 W CA 1.314 58.628 57.345 -0.053 0.000 1.297 232 W CB -0.412 29.008 29.460 -0.066 0.000 1.140 232 W HN 0.279 nan 8.180 nan 0.000 0.507 233 L N 0.531 121.900 121.223 0.244 0.000 2.083 233 L HA -0.252 4.087 4.340 -0.001 0.000 0.209 233 L C 2.288 179.118 176.870 -0.067 0.000 1.083 233 L CA 1.812 56.720 54.840 0.115 0.000 0.752 233 L CB -1.126 41.057 42.059 0.207 0.000 0.899 233 L HN 0.122 nan 8.230 nan 0.000 0.433 234 N N -0.006 118.671 118.700 -0.038 0.000 2.084 234 N HA -0.270 4.469 4.740 -0.001 0.000 0.190 234 N C 1.910 177.446 175.510 0.042 0.000 1.030 234 N CA 1.538 54.565 53.050 -0.038 0.000 0.849 234 N CB 0.001 38.458 38.487 -0.050 0.000 1.012 234 N HN 0.281 nan 8.380 nan 0.000 0.423 235 Q N -0.839 118.875 119.800 -0.143 0.000 2.212 235 Q HA 0.072 4.411 4.340 -0.001 0.000 0.199 235 Q C 0.675 176.473 176.000 -0.336 0.000 0.950 235 Q CA 1.143 56.819 55.803 -0.211 0.000 0.863 235 Q CB 0.137 28.726 28.738 -0.248 0.000 0.944 235 Q HN 0.449 nan 8.270 nan 0.000 0.465 236 N N -0.802 117.536 118.700 -0.603 0.000 2.299 236 N HA 0.095 4.834 4.740 -0.001 0.000 0.187 236 N C -0.736 174.537 175.510 -0.394 0.000 1.099 236 N CA -0.011 52.616 53.050 -0.705 0.000 0.867 236 N CB 0.978 38.518 38.487 -1.577 0.000 0.974 236 N HN -0.056 nan 8.380 nan 0.000 0.477 237 S N -0.463 115.119 115.700 -0.197 0.000 2.726 237 S HA 0.495 4.964 4.470 -0.001 0.000 0.308 237 S C -0.775 173.909 174.600 0.140 0.000 1.115 237 S CA -0.875 57.316 58.200 -0.015 0.000 0.965 237 S CB 1.536 64.750 63.200 0.022 0.000 1.145 237 S HN 0.054 nan 8.310 nan 0.000 0.532 238 N N -0.274 118.496 118.700 0.118 0.000 2.277 238 N HA 0.441 5.180 4.740 -0.001 0.000 0.286 238 N C 0.080 175.610 175.510 0.033 0.000 1.140 238 N CA 0.085 53.129 53.050 -0.009 0.000 0.799 238 N CB 1.871 40.312 38.487 -0.075 0.000 1.596 238 N HN 0.961 nan 8.380 nan 0.000 0.473 239 G N 0.989 109.728 108.800 -0.101 0.000 2.321 239 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.287 239 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.287 239 G C 0.112 175.117 174.900 0.174 0.000 1.018 239 G CA 0.458 45.561 45.100 0.006 0.000 0.855 239 G HN 0.422 nan 8.290 nan 0.000 0.507 240 L N -1.131 120.307 121.223 0.358 0.000 2.472 240 L HA 0.467 4.806 4.340 -0.001 0.000 0.260 240 L C 0.762 177.687 176.870 0.091 0.000 1.209 240 L CA -0.641 54.248 54.840 0.082 0.000 0.817 240 L CB 1.154 43.060 42.059 -0.255 0.000 1.106 240 L HN -0.036 nan 8.230 nan 0.000 0.479 241 V N 2.014 121.893 119.914 -0.059 0.000 2.350 241 V HA 0.316 4.436 4.120 -0.001 0.000 0.285 241 V C -0.520 175.498 176.094 -0.127 0.000 1.014 241 V CA -0.389 61.938 62.300 0.045 0.000 0.831 241 V CB 1.079 32.935 31.823 0.055 0.000 1.000 241 V HN 0.328 nan 8.190 nan 0.000 0.433 242 F N 5.125 125.062 119.950 -0.021 0.000 2.408 242 F HA 0.572 5.098 4.527 -0.002 0.000 0.344 242 F C 0.227 175.950 175.800 -0.128 0.000 1.112 242 F CA -0.621 57.333 58.000 -0.076 0.000 1.096 242 F CB 1.365 40.321 39.000 -0.073 0.000 1.129 242 F HN 0.215 nan 8.300 nan 0.000 0.486 243 L N 5.733 126.926 121.223 -0.049 0.000 2.313 243 L HA 0.397 4.737 4.340 -0.001 0.000 0.273 243 L C -0.895 175.817 176.870 -0.264 0.000 1.028 243 L CA -0.387 54.334 54.840 -0.199 0.000 0.871 243 L CB 0.736 42.558 42.059 -0.394 0.000 1.242 243 L HN 0.492 nan 8.230 nan 0.000 0.434 244 L N 2.907 124.138 121.223 0.013 0.000 2.268 244 L HA 0.298 4.638 4.340 -0.001 0.000 0.289 244 L C -0.894 176.181 176.870 0.342 0.000 1.064 244 L CA -0.306 54.592 54.840 0.097 0.000 0.824 244 L CB 0.425 42.544 42.059 0.099 0.000 1.202 244 L HN 0.503 nan 8.230 nan 0.000 0.433 245 W N 3.700 125.090 121.300 0.150 0.000 2.291 245 W HA 0.632 5.291 4.660 -0.001 0.000 0.312 245 W C 0.711 177.340 176.519 0.182 0.000 1.061 245 W CA -0.821 56.605 57.345 0.135 0.000 1.296 245 W CB 0.915 30.408 29.460 0.055 0.000 1.223 245 W HN 0.674 nan 8.180 nan 0.000 0.421 246 G N 1.339 110.353 108.800 0.358 0.000 2.629 246 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.686 246 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.686 246 G C 0.654 175.664 174.900 0.183 0.000 1.232 246 G CA -0.428 44.848 45.100 0.294 0.000 0.803 246 G HN 0.268 nan 8.290 nan 0.000 0.638 247 S N -0.081 115.674 115.700 0.091 0.000 2.370 247 S HA -0.143 4.326 4.470 -0.001 0.000 0.226 247 S C 1.923 176.449 174.600 -0.124 0.000 1.033 247 S CA 2.462 60.626 58.200 -0.060 0.000 1.011 247 S CB -0.333 62.753 63.200 -0.190 0.000 0.852 247 S HN 0.554 nan 8.310 nan 0.000 0.457 248 Y N 1.555 121.889 120.300 0.056 0.000 2.200 248 Y HA -0.036 4.514 4.550 -0.001 0.000 0.290 248 Y C 2.680 178.611 175.900 0.051 0.000 1.137 248 Y CA 0.717 58.845 58.100 0.045 0.000 1.163 248 Y CB -0.775 37.706 38.460 0.034 0.000 0.988 248 Y HN 0.263 nan 8.280 nan 0.000 0.518 249 A N -0.121 122.829 122.820 0.216 0.000 1.933 249 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 249 A C 1.994 179.629 177.584 0.085 0.000 1.175 249 A CA 1.673 53.795 52.037 0.142 0.000 0.628 249 A CB -0.710 18.390 19.000 0.167 0.000 0.814 249 A HN 0.531 nan 8.150 nan 0.000 0.444 250 Q N -0.405 119.442 119.800 0.078 0.000 2.439 250 Q HA -0.084 4.256 4.340 -0.001 0.000 0.211 250 Q C 1.577 177.573 176.000 -0.006 0.000 0.978 250 Q CA 0.969 56.791 55.803 0.033 0.000 0.897 250 Q CB -0.108 28.651 28.738 0.035 0.000 0.956 250 Q HN 0.624 nan 8.270 nan 0.000 0.483 251 K N 0.392 120.789 120.400 -0.004 0.000 2.362 251 K HA -0.086 4.233 4.320 -0.001 0.000 0.200 251 K C 1.317 177.905 176.600 -0.020 0.000 1.046 251 K CA 0.747 57.023 56.287 -0.018 0.000 0.952 251 K CB 0.171 32.671 32.500 0.001 0.000 0.753 251 K HN 0.124 nan 8.250 nan 0.000 0.466 252 K N -0.175 120.212 120.400 -0.022 0.000 2.426 252 K HA 0.025 4.344 4.320 -0.001 0.000 0.193 252 K C 1.946 178.472 176.600 -0.122 0.000 1.028 252 K CA 0.403 56.656 56.287 -0.057 0.000 1.047 252 K CB 0.380 32.855 32.500 -0.043 0.000 0.821 252 K HN 0.168 nan 8.250 nan 0.000 0.513 253 G N 2.001 110.738 108.800 -0.105 0.000 2.442 253 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 253 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 253 G C 1.570 176.390 174.900 -0.133 0.000 1.141 253 G CA 1.283 46.302 45.100 -0.135 0.000 0.763 253 G HN 0.411 nan 8.290 nan 0.000 0.554 254 S N 0.504 116.148 115.700 -0.094 0.000 2.474 254 S HA 0.267 4.736 4.470 -0.001 0.000 0.235 254 S C 2.196 176.742 174.600 -0.090 0.000 0.997 254 S CA 1.194 59.347 58.200 -0.079 0.000 0.949 254 S CB -0.110 63.057 63.200 -0.055 0.000 0.766 254 S HN 0.573 nan 8.310 nan 0.000 0.517 255 A N 0.548 123.298 122.820 -0.117 0.000 2.275 255 A HA 0.512 4.831 4.320 -0.001 0.000 0.212 255 A C 0.632 178.116 177.584 -0.166 0.000 1.201 255 A CA -0.270 51.697 52.037 -0.116 0.000 0.843 255 A CB -0.284 18.656 19.000 -0.100 0.000 0.873 255 A HN 0.582 nan 8.150 nan 0.000 0.492 256 I N 0.641 121.076 120.570 -0.225 0.000 2.339 256 I HA 0.157 4.326 4.170 -0.001 0.000 0.290 256 I C -0.585 175.464 176.117 -0.113 0.000 0.994 256 I CA -0.766 60.369 61.300 -0.274 0.000 1.191 256 I CB 1.463 39.129 38.000 -0.558 0.000 1.343 256 I HN 0.004 nan 8.210 nan 0.000 0.458 257 D N 6.059 126.455 120.400 -0.006 0.000 2.346 257 D HA 0.003 4.642 4.640 -0.001 0.000 0.267 257 D C 1.086 177.374 176.300 -0.019 0.000 1.320 257 D CA 0.066 54.060 54.000 -0.009 0.000 0.951 257 D CB 0.685 41.482 40.800 -0.005 0.000 1.079 257 D HN 0.309 nan 8.370 nan 0.000 0.509 258 R N 2.655 123.130 120.500 -0.042 0.000 2.377 258 R HA -0.068 4.271 4.340 -0.001 0.000 0.207 258 R C 1.780 178.049 176.300 -0.053 0.000 1.075 258 R CA 0.627 56.705 56.100 -0.036 0.000 1.035 258 R CB 0.027 30.311 30.300 -0.027 0.000 0.857 258 R HN 0.407 nan 8.270 nan 0.000 0.475 259 K N -0.247 120.104 120.400 -0.080 0.000 2.287 259 K HA 0.067 4.386 4.320 -0.001 0.000 0.199 259 K C 1.464 177.957 176.600 -0.179 0.000 1.061 259 K CA 0.304 56.535 56.287 -0.095 0.000 0.976 259 K CB 0.336 32.792 32.500 -0.074 0.000 0.898 259 K HN 0.016 nan 8.250 nan 0.000 0.492 260 R N -0.458 119.889 120.500 -0.256 0.000 2.127 260 R HA 0.065 4.404 4.340 -0.001 0.000 0.217 260 R C 0.500 176.361 176.300 -0.731 0.000 1.074 260 R CA 0.669 56.488 56.100 -0.468 0.000 0.991 260 R CB 0.142 30.108 30.300 -0.556 0.000 0.895 260 R HN 0.239 nan 8.270 nan 0.000 0.450 261 H N -0.894 118.040 119.070 -0.226 0.000 2.864 261 H HA 0.353 4.909 4.556 -0.001 0.000 0.354 261 H C -0.479 174.609 175.328 -0.399 0.000 1.208 261 H CA -0.683 55.203 56.048 -0.271 0.000 1.191 261 H CB 1.426 31.261 29.762 0.120 0.000 1.889 261 H HN 0.035 nan 8.280 nan 0.000 0.574 262 H N 0.620 119.847 119.070 0.263 0.000 2.511 262 H HA 0.319 4.874 4.556 -0.002 0.000 0.328 262 H C -0.553 174.876 175.328 0.169 0.000 1.044 262 H CA -0.563 55.570 56.048 0.140 0.000 1.212 262 H CB 1.693 31.498 29.762 0.071 0.000 1.428 262 H HN 0.117 nan 8.280 nan 0.000 0.483 263 V N 5.702 125.723 119.914 0.178 0.000 2.357 263 V HA 0.264 4.383 4.120 -0.001 0.000 0.284 263 V C 0.165 176.276 176.094 0.028 0.000 1.018 263 V CA -0.630 61.734 62.300 0.107 0.000 0.841 263 V CB 1.574 33.406 31.823 0.015 0.000 0.991 263 V HN 0.511 nan 8.190 nan 0.000 0.437 264 L N 5.324 126.519 121.223 -0.048 0.000 2.313 264 L HA 0.641 4.981 4.340 -0.001 0.000 0.283 264 L C -0.374 176.465 176.870 -0.052 0.000 1.013 264 L CA -0.468 54.246 54.840 -0.210 0.000 0.816 264 L CB 1.763 43.419 42.059 -0.672 0.000 1.236 264 L HN 0.611 nan 8.230 nan 0.000 0.419 265 Q N 1.895 121.758 119.800 0.105 0.000 2.356 265 Q HA 0.665 5.004 4.340 -0.001 0.000 0.270 265 Q C -0.781 175.397 176.000 0.298 0.000 1.058 265 Q CA -0.445 55.500 55.803 0.237 0.000 0.802 265 Q CB 3.287 32.099 28.738 0.123 0.000 1.303 265 Q HN 0.613 nan 8.270 nan 0.000 0.444 266 T N -0.303 114.443 114.554 0.320 0.000 2.731 266 T HA 0.694 5.043 4.350 -0.001 0.000 0.300 266 T C -1.387 173.370 174.700 0.094 0.000 1.283 266 T CA -0.195 61.967 62.100 0.103 0.000 1.005 266 T CB 1.303 70.056 68.868 -0.191 0.000 1.420 266 T HN 0.667 nan 8.240 nan 0.000 0.503 267 A N 1.514 124.332 122.820 -0.004 0.000 2.406 267 A HA 0.399 4.718 4.320 -0.001 0.000 0.243 267 A C 0.268 177.851 177.584 -0.001 0.000 1.082 267 A CA -0.137 51.896 52.037 -0.005 0.000 0.786 267 A CB -0.229 18.707 19.000 -0.107 0.000 1.029 267 A HN 0.865 nan 8.150 nan 0.000 0.495 268 H N 2.421 121.448 119.070 -0.071 0.000 2.815 268 H HA 0.100 4.655 4.556 -0.001 0.000 0.350 268 H C -1.601 173.472 175.328 -0.425 0.000 1.080 268 H CA -1.011 54.978 56.048 -0.099 0.000 1.433 268 H CB 1.240 31.011 29.762 0.015 0.000 1.432 268 H HN 0.349 nan 8.280 nan 0.000 0.592 269 P HA -0.091 nan 4.420 nan 0.000 0.239 269 P C 0.551 177.544 177.300 -0.512 0.000 1.184 269 P CA 0.242 62.571 63.100 -1.286 0.000 0.760 269 P CB 0.119 30.616 31.700 -2.005 0.000 0.884 270 S N 1.179 116.899 115.700 0.033 0.000 2.560 270 S HA 0.087 4.556 4.470 -0.001 0.000 0.284 270 S C -1.271 173.305 174.600 -0.039 0.000 1.327 270 S CA -0.937 57.321 58.200 0.097 0.000 1.055 270 S CB 0.219 63.525 63.200 0.176 0.000 0.868 270 S HN -0.086 nan 8.310 nan 0.000 0.506 271 P HA -0.093 nan 4.420 nan 0.000 0.217 271 P C 1.087 178.442 177.300 0.092 0.000 1.148 271 P CA 1.164 64.290 63.100 0.043 0.000 0.828 271 P CB 0.002 31.750 31.700 0.081 0.000 0.783 272 L N -1.361 119.902 121.223 0.066 0.000 2.549 272 L HA -0.085 4.254 4.340 -0.001 0.000 0.229 272 L C 1.524 178.372 176.870 -0.037 0.000 1.158 272 L CA 1.564 56.456 54.840 0.087 0.000 0.842 272 L CB -0.554 41.535 42.059 0.050 0.000 0.952 272 L HN 0.167 nan 8.230 nan 0.000 0.452 273 S N -4.566 111.009 115.700 -0.209 0.000 2.700 273 S HA 0.008 4.478 4.470 -0.001 0.000 0.272 273 S C 1.196 175.448 174.600 -0.580 0.000 1.052 273 S CA 0.172 58.084 58.200 -0.480 0.000 1.317 273 S CB -0.066 63.002 63.200 -0.221 0.000 1.212 273 S HN -0.026 nan 8.310 nan 0.000 0.675 274 V N 2.814 122.465 119.914 -0.438 0.000 2.380 274 V HA -0.219 3.901 4.120 -0.001 0.000 0.251 274 V C 2.204 178.045 176.094 -0.421 0.000 1.063 274 V CA 2.535 64.526 62.300 -0.515 0.000 1.055 274 V CB -0.901 30.484 31.823 -0.729 0.000 0.657 274 V HN 0.827 nan 8.190 nan 0.000 0.455 275 Y N 0.268 120.476 120.300 -0.153 0.000 2.574 275 Y HA 0.058 4.607 4.550 -0.001 0.000 0.294 275 Y C 2.118 178.010 175.900 -0.012 0.000 1.142 275 Y CA 0.652 58.738 58.100 -0.024 0.000 1.314 275 Y CB -0.849 37.628 38.460 0.029 0.000 0.991 275 Y HN 0.133 nan 8.280 nan 0.000 0.555 276 R N 0.777 121.058 120.500 -0.364 0.000 2.346 276 R HA 0.240 4.579 4.340 -0.001 0.000 0.225 276 R C 1.070 177.314 176.300 -0.093 0.000 0.987 276 R CA 0.621 56.611 56.100 -0.184 0.000 1.106 276 R CB -0.150 29.984 30.300 -0.277 0.000 1.090 276 R HN 0.736 nan 8.270 nan 0.000 0.502 277 G N -0.338 108.416 108.800 -0.077 0.000 2.551 277 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.186 277 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.186 277 G C 0.514 175.319 174.900 -0.158 0.000 1.002 277 G CA -0.323 44.729 45.100 -0.080 0.000 0.723 277 G HN 0.314 nan 8.290 nan 0.000 0.481 278 F N 1.651 121.390 119.950 -0.353 0.000 2.126 278 F HA 0.343 4.870 4.527 -0.001 0.000 0.299 278 F C 1.147 176.755 175.800 -0.320 0.000 1.096 278 F CA 0.861 58.558 58.000 -0.505 0.000 1.255 278 F CB -0.109 38.472 39.000 -0.698 0.000 0.997 278 F HN 0.106 nan 8.300 nan 0.000 0.479 279 F N 0.720 120.616 119.950 -0.091 0.000 2.506 279 F HA 0.311 4.837 4.527 -0.002 0.000 0.371 279 F C 1.384 177.075 175.800 -0.183 0.000 1.078 279 F CA 0.273 58.206 58.000 -0.112 0.000 1.195 279 F CB 0.352 39.360 39.000 0.013 0.000 1.099 279 F HN 0.273 nan 8.300 nan 0.000 0.548 280 G N 1.298 110.076 108.800 -0.036 0.000 2.176 280 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.232 280 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.232 280 G C 1.045 175.840 174.900 -0.175 0.000 0.986 280 G CA 0.070 45.119 45.100 -0.085 0.000 0.643 280 G HN 0.913 nan 8.290 nan 0.000 0.522 281 C N 0.382 119.468 119.300 -0.357 0.000 2.432 281 C HA 0.348 4.807 4.460 -0.001 0.000 0.282 281 C C 1.876 176.698 174.990 -0.280 0.000 1.388 281 C CA 0.999 59.755 59.018 -0.437 0.000 1.777 281 C CB -0.925 26.233 27.740 -0.970 0.000 1.882 281 C HN 0.803 nan 8.230 nan 0.000 0.520 282 R N 0.004 120.337 120.500 -0.279 0.000 3.502 282 R HA -0.240 4.099 4.340 -0.001 0.000 0.266 282 R C 0.528 176.763 176.300 -0.109 0.000 1.077 282 R CA 1.089 57.104 56.100 -0.142 0.000 0.718 282 R CB -2.836 27.424 30.300 -0.067 0.000 1.120 282 R HN 0.794 nan 8.270 nan 0.000 0.457 283 H N -1.038 117.751 119.070 -0.468 0.000 2.457 283 H HA -0.087 4.468 4.556 -0.001 0.000 0.294 283 H C 1.529 176.514 175.328 -0.571 0.000 1.064 283 H CA 1.385 57.128 56.048 -0.508 0.000 1.330 283 H CB -0.020 29.407 29.762 -0.558 0.000 1.395 283 H HN 0.248 nan 8.280 nan 0.000 0.541 284 F N 0.697 120.472 119.950 -0.292 0.000 2.128 284 F HA -0.188 4.339 4.527 -0.001 0.000 0.295 284 F C 2.933 178.628 175.800 -0.175 0.000 1.100 284 F CA 1.113 58.739 58.000 -0.622 0.000 1.260 284 F CB -0.612 37.629 39.000 -1.265 0.000 1.009 284 F HN 0.126 nan 8.300 nan 0.000 0.476 285 S N 0.137 115.861 115.700 0.041 0.000 2.387 285 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 285 S C 1.875 176.510 174.600 0.058 0.000 1.026 285 S CA 0.826 59.076 58.200 0.083 0.000 0.972 285 S CB -0.539 62.687 63.200 0.044 0.000 0.814 285 S HN 0.347 nan 8.310 nan 0.000 0.477 286 K N 0.719 121.122 120.400 0.005 0.000 2.097 286 K HA -0.023 4.296 4.320 -0.001 0.000 0.205 286 K C 2.309 178.898 176.600 -0.018 0.000 1.050 286 K CA 1.608 57.882 56.287 -0.022 0.000 0.938 286 K CB -0.559 31.910 32.500 -0.051 0.000 0.718 286 K HN 0.397 nan 8.250 nan 0.000 0.442 287 T N 1.503 116.067 114.554 0.017 0.000 2.746 287 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 287 T C 1.526 176.283 174.700 0.095 0.000 1.039 287 T CA 1.300 63.438 62.100 0.065 0.000 1.142 287 T CB -0.190 68.787 68.868 0.183 0.000 0.866 287 T HN 0.194 nan 8.240 nan 0.000 0.444 288 N N 1.061 119.857 118.700 0.160 0.000 2.270 288 N HA -0.039 4.701 4.740 -0.001 0.000 0.181 288 N C 1.862 177.402 175.510 0.051 0.000 1.016 288 N CA 0.788 53.910 53.050 0.119 0.000 0.870 288 N CB -0.191 38.403 38.487 0.178 0.000 0.979 288 N HN 0.596 nan 8.380 nan 0.000 0.431 289 E N 0.658 120.875 120.200 0.030 0.000 2.077 289 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 289 E C 1.942 178.515 176.600 -0.044 0.000 0.989 289 E CA 0.659 57.055 56.400 -0.006 0.000 0.800 289 E CB -0.143 29.547 29.700 -0.017 0.000 0.746 289 E HN 0.291 nan 8.360 nan 0.000 0.452 290 L N 0.720 121.893 121.223 -0.085 0.000 2.056 290 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 290 L C 2.465 179.291 176.870 -0.074 0.000 1.078 290 L CA 0.825 55.559 54.840 -0.176 0.000 0.749 290 L CB -0.345 41.524 42.059 -0.317 0.000 0.901 290 L HN 0.147 nan 8.230 nan 0.000 0.433 291 L N -0.830 120.384 121.223 -0.015 0.000 2.005 291 L HA -0.228 4.111 4.340 -0.001 0.000 0.207 291 L C 2.687 179.563 176.870 0.009 0.000 1.072 291 L CA 1.391 56.240 54.840 0.015 0.000 0.744 291 L CB -0.514 41.555 42.059 0.017 0.000 0.895 291 L HN 0.313 nan 8.230 nan 0.000 0.433 292 Q N -0.363 119.440 119.800 0.005 0.000 2.170 292 Q HA -0.182 4.158 4.340 -0.001 0.000 0.203 292 Q C 2.212 178.213 176.000 0.001 0.000 0.976 292 Q CA 0.987 56.794 55.803 0.006 0.000 0.858 292 Q CB 0.028 28.773 28.738 0.010 0.000 0.907 292 Q HN 0.339 nan 8.270 nan 0.000 0.433 293 K N 0.485 120.879 120.400 -0.010 0.000 2.097 293 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 293 K C 1.890 178.492 176.600 0.003 0.000 1.050 293 K CA 1.426 57.706 56.287 -0.012 0.000 0.938 293 K CB -0.007 32.471 32.500 -0.036 0.000 0.718 293 K HN 0.173 nan 8.250 nan 0.000 0.442 294 S N -0.622 115.087 115.700 0.014 0.000 2.679 294 S HA 0.163 4.633 4.470 -0.001 0.000 0.233 294 S C 0.965 175.577 174.600 0.021 0.000 0.951 294 S CA 0.307 58.525 58.200 0.031 0.000 0.973 294 S CB 0.169 63.408 63.200 0.065 0.000 0.778 294 S HN 0.384 nan 8.310 nan 0.000 0.477 295 G N 1.143 109.951 108.800 0.014 0.000 2.198 295 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 295 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 295 G C -0.162 174.746 174.900 0.012 0.000 1.025 295 G CA 0.314 45.421 45.100 0.012 0.000 0.769 295 G HN 0.610 nan 8.290 nan 0.000 0.507 296 K N -0.338 120.070 120.400 0.014 0.000 2.156 296 K HA 0.454 4.773 4.320 -0.001 0.000 0.250 296 K C 0.403 177.006 176.600 0.005 0.000 0.955 296 K CA -0.927 55.367 56.287 0.012 0.000 0.855 296 K CB 1.674 34.184 32.500 0.017 0.000 1.101 296 K HN 0.157 nan 8.250 nan 0.000 0.434 297 K N 3.696 124.096 120.400 0.000 0.000 2.416 297 K HA 0.089 4.409 4.320 -0.001 0.000 0.283 297 K C -2.073 174.512 176.600 -0.024 0.000 1.037 297 K CA -1.224 55.059 56.287 -0.007 0.000 0.995 297 K CB 0.425 32.921 32.500 -0.007 0.000 0.938 297 K HN 0.274 nan 8.250 nan 0.000 0.475 298 P HA 0.032 nan 4.420 nan 0.000 0.273 298 P C -0.328 176.892 177.300 -0.133 0.000 1.250 298 P CA -0.385 62.688 63.100 -0.045 0.000 0.793 298 P CB 0.568 32.267 31.700 -0.002 0.000 1.011 299 I N 1.427 121.835 120.570 -0.270 0.000 2.441 299 I HA 0.107 4.276 4.170 -0.001 0.000 0.287 299 I C 0.790 176.552 176.117 -0.592 0.000 1.049 299 I CA -0.032 60.923 61.300 -0.574 0.000 1.381 299 I CB -0.136 37.140 38.000 -1.207 0.000 1.409 299 I HN 0.330 nan 8.210 nan 0.000 0.523 300 D N 5.868 126.049 120.400 -0.365 0.000 2.411 300 D HA 0.091 4.730 4.640 -0.001 0.000 0.225 300 D C 0.642 176.884 176.300 -0.095 0.000 1.156 300 D CA -0.321 53.598 54.000 -0.134 0.000 0.874 300 D CB 0.340 41.141 40.800 0.001 0.000 1.034 300 D HN 0.369 nan 8.370 nan 0.000 0.502 301 W N 3.079 124.450 121.300 0.117 0.000 2.525 301 W HA -0.026 4.633 4.660 -0.002 0.000 0.259 301 W C 1.886 178.765 176.519 0.600 0.000 1.253 301 W CA 0.148 57.595 57.345 0.170 0.000 1.262 301 W CB 0.165 29.556 29.460 -0.115 0.000 1.122 301 W HN 0.418 nan 8.180 nan 0.000 0.607 302 K N 0.537 121.295 120.400 0.597 0.000 2.426 302 K HA 0.017 4.336 4.320 -0.001 0.000 0.193 302 K C 0.560 177.342 176.600 0.302 0.000 1.028 302 K CA 0.258 56.810 56.287 0.442 0.000 1.047 302 K CB -0.118 32.520 32.500 0.230 0.000 0.821 302 K HN 0.064 nan 8.250 nan 0.000 0.513 303 E N 2.376 122.768 120.200 0.321 0.000 1.802 303 E HA 0.131 4.480 4.350 -0.001 0.000 0.265 303 E C -0.865 175.889 176.600 0.257 0.000 1.168 303 E CA -0.176 56.362 56.400 0.231 0.000 1.033 303 E CB -0.066 29.738 29.700 0.173 0.000 1.095 303 E HN 0.219 nan 8.360 nan 0.000 0.436 304 L N 0.000 121.344 121.223 0.201 0.000 2.949 304 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 304 L CA 0.000 54.942 54.840 0.170 0.000 0.813 304 L CB 0.000 42.124 42.059 0.108 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502