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 2hxm_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 0.000 176.360 176.300 0.100 0.000 1.140 82 M CA 0.000 55.346 55.300 0.077 0.000 0.988 82 M CB 0.000 32.658 32.600 0.096 0.000 1.302 83 E N 0.390 120.659 120.200 0.115 0.000 2.227 83 E HA 0.430 4.571 4.350 -0.348 0.000 0.268 83 E C -0.600 176.128 176.600 0.212 0.000 0.907 83 E CA -0.783 55.708 56.400 0.151 0.000 0.786 83 E CB 2.413 32.186 29.700 0.121 0.000 1.191 83 E HN 0.575 nan 8.360 nan 0.000 0.411 84 F N 1.804 121.821 119.950 0.113 0.000 2.234 84 F HA 0.134 4.454 4.527 -0.346 0.000 0.299 84 F C -0.006 175.903 175.800 0.182 0.000 1.087 84 F CA 0.926 59.024 58.000 0.164 0.000 1.340 84 F CB 0.321 39.421 39.000 0.166 0.000 1.031 84 F HN 0.380 nan 8.300 nan 0.000 0.500 85 F N -0.042 119.854 119.950 -0.090 0.000 2.630 85 F HA 0.475 4.795 4.527 -0.345 0.000 0.325 85 F C 0.285 176.005 175.800 -0.133 0.000 1.184 85 F CA -1.092 56.729 58.000 -0.298 0.000 1.011 85 F CB 0.721 39.500 39.000 -0.367 0.000 1.268 85 F HN -0.086 nan 8.300 nan 0.000 0.480 86 G N 3.945 112.701 108.800 -0.074 0.000 2.353 86 G HA2 0.032 3.782 3.960 -0.348 0.000 0.239 86 G HA3 0.032 3.782 3.960 -0.348 0.000 0.239 86 G C 0.694 175.769 174.900 0.292 0.000 1.295 86 G CA 0.164 45.311 45.100 0.079 0.000 0.884 86 G HN 0.956 nan 8.290 nan 0.000 0.537 87 E N 1.141 121.467 120.200 0.210 0.000 2.077 87 E HA -0.220 3.921 4.350 -0.348 0.000 0.193 87 E C 2.484 179.169 176.600 0.143 0.000 0.989 87 E CA 1.758 58.255 56.400 0.162 0.000 0.800 87 E CB -0.127 29.631 29.700 0.097 0.000 0.746 87 E HN 0.573 nan 8.360 nan 0.000 0.452 88 S N -0.612 115.183 115.700 0.158 0.000 2.402 88 S HA -0.142 4.119 4.470 -0.348 0.000 0.229 88 S C 1.646 176.243 174.600 -0.004 0.000 1.021 88 S CA 0.826 59.052 58.200 0.042 0.000 0.974 88 S CB -0.748 62.447 63.200 -0.008 0.000 0.800 88 S HN 0.488 nan 8.310 nan 0.000 0.484 89 W N 2.098 123.426 121.300 0.046 0.000 2.409 89 W HA 0.275 4.727 4.660 -0.347 0.000 0.299 89 W C 2.658 179.273 176.519 0.160 0.000 1.203 89 W CA 0.577 57.971 57.345 0.082 0.000 1.298 89 W CB -0.357 29.140 29.460 0.061 0.000 1.127 89 W HN 0.251 nan 8.180 nan 0.000 0.528 90 K N 1.409 122.062 120.400 0.420 0.000 2.063 90 K HA -0.267 3.844 4.320 -0.348 0.000 0.208 90 K C 2.116 178.609 176.600 -0.179 0.000 1.048 90 K CA 1.885 58.170 56.287 -0.002 0.000 0.928 90 K CB -0.340 32.163 32.500 0.005 0.000 0.713 90 K HN 0.015 nan 8.250 nan 0.000 0.442 91 K N -0.390 119.906 120.400 -0.175 0.000 2.113 91 K HA -0.204 3.907 4.320 -0.348 0.000 0.208 91 K C 1.620 177.932 176.600 -0.478 0.000 1.047 91 K CA 1.691 57.770 56.287 -0.347 0.000 0.928 91 K CB -0.042 32.194 32.500 -0.439 0.000 0.716 91 K HN 0.392 nan 8.250 nan 0.000 0.446 92 H N -0.889 118.023 119.070 -0.263 0.000 2.595 92 H HA 0.110 4.457 4.556 -0.349 0.000 0.265 92 H C 1.498 176.603 175.328 -0.373 0.000 0.953 92 H CA 0.570 56.395 56.048 -0.372 0.000 1.197 92 H CB 0.570 29.819 29.762 -0.854 0.000 1.438 92 H HN 0.184 nan 8.280 nan 0.000 0.531 93 L N 0.586 121.669 121.223 -0.235 0.000 2.664 93 L HA 0.044 4.175 4.340 -0.348 0.000 0.233 93 L C 2.125 178.634 176.870 -0.601 0.000 1.113 93 L CA 0.291 55.014 54.840 -0.195 0.000 0.896 93 L CB 0.201 42.348 42.059 0.148 0.000 1.163 93 L HN 0.089 nan 8.230 nan 0.000 0.497 94 S N -0.172 114.995 115.700 -0.889 0.000 2.507 94 S HA -0.087 4.174 4.470 -0.348 0.000 0.235 94 S C 2.003 176.082 174.600 -0.868 0.000 0.988 94 S CA 0.822 58.086 58.200 -1.560 0.000 0.944 94 S CB -0.601 62.055 63.200 -0.906 0.000 0.762 94 S HN 0.414 nan 8.310 nan 0.000 0.526 95 G N 1.652 110.189 108.800 -0.438 0.000 2.479 95 G HA2 -0.142 3.609 3.960 -0.348 0.000 0.220 95 G HA3 -0.142 3.609 3.960 -0.348 0.000 0.220 95 G C 1.448 176.260 174.900 -0.148 0.000 1.115 95 G CA 0.579 45.556 45.100 -0.205 0.000 0.757 95 G HN 0.492 nan 8.290 nan 0.000 0.560 96 E N 0.301 120.379 120.200 -0.204 0.000 2.208 96 E HA 0.012 4.153 4.350 -0.348 0.000 0.193 96 E C 2.089 178.588 176.600 -0.169 0.000 0.988 96 E CA 0.218 56.619 56.400 0.002 0.000 0.828 96 E CB -0.334 29.554 29.700 0.314 0.000 0.763 96 E HN 0.688 nan 8.360 nan 0.000 0.478 97 F N 0.255 119.896 119.950 -0.516 0.000 2.293 97 F HA -0.029 4.288 4.527 -0.350 0.000 0.300 97 F C 2.245 177.884 175.800 -0.268 0.000 1.086 97 F CA 0.476 58.010 58.000 -0.777 0.000 1.375 97 F CB 0.042 38.693 39.000 -0.582 0.000 1.045 97 F HN 0.109 nan 8.300 nan 0.000 0.516 98 G N 0.304 109.121 108.800 0.027 0.000 2.985 98 G HA2 -0.004 3.747 3.960 -0.348 0.000 0.209 98 G HA3 -0.004 3.747 3.960 -0.348 0.000 0.209 98 G C 0.428 175.359 174.900 0.052 0.000 1.165 98 G CA -0.288 44.840 45.100 0.045 0.000 0.776 98 G HN 0.124 nan 8.290 nan 0.000 0.541 99 K N 0.811 121.244 120.400 0.055 0.000 2.326 99 K HA 0.169 4.280 4.320 -0.348 0.000 0.275 99 K C -1.601 175.040 176.600 0.069 0.000 1.018 99 K CA -1.505 54.845 56.287 0.106 0.000 0.962 99 K CB 1.323 33.970 32.500 0.245 0.000 0.953 99 K HN -0.152 nan 8.250 nan 0.000 0.475 100 P HA -0.234 nan 4.420 nan 0.000 0.216 100 P C 1.027 178.375 177.300 0.080 0.000 1.153 100 P CA 1.410 64.564 63.100 0.090 0.000 0.858 100 P CB -0.094 31.670 31.700 0.107 0.000 0.789 101 Y N -2.186 118.176 120.300 0.103 0.000 2.274 101 Y HA -0.136 4.204 4.550 -0.349 0.000 0.290 101 Y C 2.064 178.002 175.900 0.063 0.000 1.145 101 Y CA 0.852 58.995 58.100 0.072 0.000 1.203 101 Y CB -1.506 37.013 38.460 0.097 0.000 0.984 101 Y HN -0.118 nan 8.280 nan 0.000 0.533 102 F N 0.709 120.058 119.950 -1.001 0.000 2.187 102 F HA -0.013 4.304 4.527 -0.350 0.000 0.295 102 F C 2.016 177.590 175.800 -0.377 0.000 1.091 102 F CA 1.208 58.708 58.000 -0.833 0.000 1.308 102 F CB -0.280 38.275 39.000 -0.741 0.000 1.030 102 F HN 0.036 nan 8.300 nan 0.000 0.487 103 I N 0.538 121.060 120.570 -0.080 0.000 2.163 103 I HA -0.353 3.608 4.170 -0.348 0.000 0.243 103 I C 2.514 178.550 176.117 -0.135 0.000 1.085 103 I CA 1.808 63.069 61.300 -0.065 0.000 1.347 103 I CB -0.646 37.351 38.000 -0.005 0.000 1.044 103 I HN 0.085 nan 8.210 nan 0.000 0.408 104 K N 1.124 121.454 120.400 -0.117 0.000 2.057 104 K HA -0.236 3.875 4.320 -0.348 0.000 0.207 104 K C 2.258 178.768 176.600 -0.149 0.000 1.049 104 K CA 1.534 57.767 56.287 -0.090 0.000 0.931 104 K CB -0.176 32.298 32.500 -0.042 0.000 0.714 104 K HN 0.143 nan 8.250 nan 0.000 0.440 105 L N 1.203 122.248 121.223 -0.298 0.000 2.012 105 L HA -0.189 3.942 4.340 -0.348 0.000 0.210 105 L C 2.222 178.839 176.870 -0.421 0.000 1.073 105 L CA 1.731 56.303 54.840 -0.447 0.000 0.748 105 L CB -0.451 41.152 42.059 -0.760 0.000 0.891 105 L HN 0.259 nan 8.230 nan 0.000 0.431 106 M N -0.377 118.920 119.600 -0.504 0.000 2.108 106 M HA -0.128 4.143 4.480 -0.348 0.000 0.261 106 M C 2.300 178.505 176.300 -0.159 0.000 1.066 106 M CA 1.727 56.828 55.300 -0.332 0.000 1.107 106 M CB -2.186 30.238 32.600 -0.294 0.000 1.356 106 M HN 0.470 nan 8.290 nan 0.000 0.406 107 G N -0.803 107.927 108.800 -0.117 0.000 2.418 107 G HA2 -0.250 3.501 3.960 -0.348 0.000 0.217 107 G HA3 -0.250 3.501 3.960 -0.348 0.000 0.217 107 G C 1.474 176.356 174.900 -0.031 0.000 1.158 107 G CA 0.507 45.573 45.100 -0.057 0.000 0.771 107 G HN 0.414 nan 8.290 nan 0.000 0.545 108 F N 1.403 121.258 119.950 -0.160 0.000 2.102 108 F HA -0.102 4.215 4.527 -0.351 0.000 0.298 108 F C 2.663 178.370 175.800 -0.155 0.000 1.105 108 F CA 1.627 59.532 58.000 -0.158 0.000 1.239 108 F CB -0.333 38.538 39.000 -0.215 0.000 0.991 108 F HN 0.002 nan 8.300 nan 0.000 0.474 109 V N 0.716 120.536 119.914 -0.156 0.000 2.343 109 V HA -0.287 3.624 4.120 -0.348 0.000 0.247 109 V C 2.769 178.783 176.094 -0.132 0.000 1.051 109 V CA 1.742 63.947 62.300 -0.159 0.000 1.036 109 V CB -1.656 30.216 31.823 0.081 0.000 0.654 109 V HN 0.510 nan 8.190 nan 0.000 0.451 110 A N 0.174 122.934 122.820 -0.099 0.000 1.902 110 A HA -0.257 3.854 4.320 -0.348 0.000 0.217 110 A C 2.212 179.739 177.584 -0.096 0.000 1.181 110 A CA 2.071 54.063 52.037 -0.075 0.000 0.623 110 A CB -0.486 18.474 19.000 -0.068 0.000 0.818 110 A HN 0.575 nan 8.150 nan 0.000 0.443 111 E N 0.296 120.422 120.200 -0.123 0.000 2.072 111 E HA -0.173 3.968 4.350 -0.348 0.000 0.191 111 E C 1.900 178.476 176.600 -0.040 0.000 0.985 111 E CA 1.565 57.921 56.400 -0.073 0.000 0.801 111 E CB -0.242 29.424 29.700 -0.057 0.000 0.750 111 E HN 0.563 nan 8.360 nan 0.000 0.452 112 E N 0.385 120.470 120.200 -0.191 0.000 2.085 112 E HA -0.177 3.964 4.350 -0.348 0.000 0.194 112 E C 2.196 178.852 176.600 0.092 0.000 0.994 112 E CA 1.005 57.383 56.400 -0.038 0.000 0.801 112 E CB -0.195 29.344 29.700 -0.269 0.000 0.743 112 E HN 0.330 nan 8.360 nan 0.000 0.453 113 R N 0.641 121.142 120.500 0.003 0.000 2.189 113 R HA -0.058 4.072 4.340 -0.348 0.000 0.223 113 R C 2.171 178.428 176.300 -0.073 0.000 1.092 113 R CA 0.752 56.852 56.100 0.001 0.000 0.989 113 R CB -0.060 30.241 30.300 0.002 0.000 0.876 113 R HN 0.076 nan 8.270 nan 0.000 0.457 114 K N -0.638 119.666 120.400 -0.161 0.000 2.365 114 K HA -0.060 4.051 4.320 -0.348 0.000 0.199 114 K C 1.140 177.401 176.600 -0.566 0.000 1.045 114 K CA 0.809 56.876 56.287 -0.367 0.000 0.962 114 K CB 0.177 32.387 32.500 -0.483 0.000 0.759 114 K HN 0.354 nan 8.250 nan 0.000 0.469 115 H N -2.193 116.786 119.070 -0.152 0.000 3.255 115 H HA 0.176 4.522 4.556 -0.349 0.000 0.256 115 H C -0.330 174.621 175.328 -0.628 0.000 1.049 115 H CA 0.200 56.015 56.048 -0.389 0.000 1.202 115 H CB 0.718 30.188 29.762 -0.488 0.000 1.497 115 H HN -0.016 nan 8.280 nan 0.000 0.503 116 Y N 0.098 120.418 120.300 0.033 0.000 2.609 116 Y HA 0.294 4.636 4.550 -0.347 0.000 0.342 116 Y C 0.284 176.142 175.900 -0.070 0.000 1.058 116 Y CA -0.968 57.127 58.100 -0.009 0.000 1.055 116 Y CB 1.248 39.705 38.460 -0.004 0.000 1.292 116 Y HN -0.271 nan 8.280 nan 0.000 0.476 117 T N 2.458 117.043 114.554 0.051 0.000 2.794 117 T HA 0.463 4.604 4.350 -0.348 0.000 0.296 117 T C -0.590 173.923 174.700 -0.311 0.000 0.949 117 T CA -0.317 61.698 62.100 -0.142 0.000 1.101 117 T CB 0.106 68.851 68.868 -0.206 0.000 0.905 117 T HN 0.300 nan 8.240 nan 0.000 0.516 118 V N 4.685 124.441 119.914 -0.264 0.000 2.495 118 V HA 0.470 4.381 4.120 -0.348 0.000 0.298 118 V C -1.071 174.899 176.094 -0.208 0.000 1.031 118 V CA -0.936 61.226 62.300 -0.229 0.000 0.871 118 V CB 1.312 33.153 31.823 0.029 0.000 0.988 118 V HN 0.715 nan 8.190 nan 0.000 0.432 119 Y N 4.732 125.015 120.300 -0.029 0.000 2.446 119 Y HA 0.611 4.954 4.550 -0.345 0.000 0.338 119 Y C -2.195 173.666 175.900 -0.064 0.000 1.055 119 Y CA -3.195 54.883 58.100 -0.037 0.000 1.101 119 Y CB 1.335 39.766 38.460 -0.048 0.000 1.221 119 Y HN 0.429 nan 8.280 nan 0.000 0.460 120 P HA 0.144 nan 4.420 nan 0.000 0.274 120 P C -2.542 174.829 177.300 0.117 0.000 1.260 120 P CA -1.271 61.888 63.100 0.099 0.000 0.793 120 P CB -0.106 31.565 31.700 -0.048 0.000 1.048 121 P HA 0.090 nan 4.420 nan 0.000 0.271 121 P C -2.032 175.345 177.300 0.127 0.000 1.233 121 P CA -1.231 61.959 63.100 0.151 0.000 0.789 121 P CB -0.715 31.114 31.700 0.215 0.000 0.951 122 P HA -0.209 nan 4.420 nan 0.000 0.216 122 P C 1.565 179.103 177.300 0.396 0.000 1.153 122 P CA 1.756 65.061 63.100 0.342 0.000 0.858 122 P CB -0.711 31.179 31.700 0.316 0.000 0.789 123 H N -0.637 118.579 119.070 0.243 0.000 2.561 123 H HA 0.007 4.356 4.556 -0.346 0.000 0.278 123 H C 0.967 176.340 175.328 0.075 0.000 1.014 123 H CA 1.036 57.206 56.048 0.203 0.000 1.211 123 H CB -0.461 29.389 29.762 0.146 0.000 1.365 123 H HN 0.275 nan 8.280 nan 0.000 0.594 124 Q N 0.226 119.806 119.800 -0.366 0.000 2.189 124 Q HA 0.169 4.300 4.340 -0.348 0.000 0.223 124 Q C 2.022 177.841 176.000 -0.303 0.000 0.828 124 Q CA 0.014 55.596 55.803 -0.369 0.000 0.967 124 Q CB 1.193 29.688 28.738 -0.405 0.000 1.139 124 Q HN 0.185 nan 8.270 nan 0.000 0.497 125 V N 0.048 119.762 119.914 -0.333 0.000 2.392 125 V HA -0.194 3.717 4.120 -0.348 0.000 0.249 125 V C 1.003 176.619 176.094 -0.796 0.000 1.059 125 V CA 1.790 63.749 62.300 -0.568 0.000 1.051 125 V CB -0.249 31.183 31.823 -0.653 0.000 0.658 125 V HN 0.327 nan 8.190 nan 0.000 0.455 126 F N -0.657 118.985 119.950 -0.515 0.000 2.850 126 F HA 0.194 4.514 4.527 -0.346 0.000 0.306 126 F C 1.799 176.997 175.800 -1.003 0.000 1.162 126 F CA -0.142 57.264 58.000 -0.990 0.000 1.327 126 F CB -0.273 37.979 39.000 -1.246 0.000 0.953 126 F HN -0.077 nan 8.300 nan 0.000 0.507 127 T N 0.534 114.811 114.554 -0.463 0.000 2.803 127 T HA -0.223 3.918 4.350 -0.348 0.000 0.269 127 T C 1.928 176.406 174.700 -0.371 0.000 1.052 127 T CA 1.666 63.565 62.100 -0.334 0.000 1.136 127 T CB -0.284 68.454 68.868 -0.216 0.000 0.864 127 T HN 0.661 nan 8.240 nan 0.000 0.467 128 W N 2.402 123.476 121.300 -0.376 0.000 2.538 128 W HA -0.037 4.415 4.660 -0.346 0.000 0.254 128 W C 1.413 177.455 176.519 -0.795 0.000 1.249 128 W CA 1.274 58.353 57.345 -0.443 0.000 1.253 128 W CB -1.574 27.655 29.460 -0.385 0.000 1.130 128 W HN 0.371 nan 8.180 nan 0.000 0.618 129 T N -2.400 111.306 114.554 -1.414 0.000 3.086 129 T HA 0.044 4.185 4.350 -0.348 0.000 0.250 129 T C 1.490 175.707 174.700 -0.805 0.000 1.074 129 T CA 0.284 61.309 62.100 -1.791 0.000 0.988 129 T CB -0.016 67.758 68.868 -1.823 0.000 0.988 129 T HN 0.003 nan 8.240 nan 0.000 0.530 130 Q N -0.028 119.491 119.800 -0.468 0.000 2.352 130 Q HA 0.323 4.454 4.340 -0.348 0.000 0.212 130 Q C 1.400 177.372 176.000 -0.046 0.000 0.888 130 Q CA 0.298 55.989 55.803 -0.186 0.000 0.934 130 Q CB 0.243 28.888 28.738 -0.155 0.000 1.093 130 Q HN 0.468 nan 8.270 nan 0.000 0.523 131 M N -0.417 119.166 119.600 -0.028 0.000 2.516 131 M HA 0.115 4.386 4.480 -0.348 0.000 0.259 131 M C 1.186 177.557 176.300 0.119 0.000 1.146 131 M CA 0.232 55.564 55.300 0.052 0.000 1.122 131 M CB -0.166 32.468 32.600 0.057 0.000 1.341 131 M HN 0.160 nan 8.290 nan 0.000 0.478 132 C N -2.161 117.257 119.300 0.197 0.000 3.285 132 C HA 0.555 4.806 4.460 -0.348 0.000 0.325 132 C C -0.435 174.779 174.990 0.373 0.000 1.304 132 C CA -1.698 57.462 59.018 0.236 0.000 1.319 132 C CB 1.379 29.248 27.740 0.216 0.000 1.640 132 C HN 0.401 nan 8.230 nan 0.000 0.477 133 D N 0.557 121.094 120.400 0.230 0.000 2.443 133 D HA 0.040 4.471 4.640 -0.348 0.000 0.239 133 D C 1.075 177.367 176.300 -0.013 0.000 1.136 133 D CA 0.203 54.285 54.000 0.137 0.000 0.879 133 D CB 0.923 41.759 40.800 0.060 0.000 1.195 133 D HN 0.727 nan 8.370 nan 0.000 0.443 134 I N 3.479 123.742 120.570 -0.512 0.000 2.335 134 I HA -0.297 3.664 4.170 -0.348 0.000 0.251 134 I C 2.312 178.214 176.117 -0.358 0.000 1.129 134 I CA 1.352 62.041 61.300 -1.019 0.000 1.402 134 I CB 0.023 37.013 38.000 -1.684 0.000 1.069 134 I HN 0.487 nan 8.210 nan 0.000 0.424 135 K N -0.583 119.719 120.400 -0.163 0.000 2.362 135 K HA -0.149 3.962 4.320 -0.348 0.000 0.200 135 K C 0.721 177.322 176.600 0.001 0.000 1.046 135 K CA 1.449 57.720 56.287 -0.027 0.000 0.952 135 K CB -0.153 32.352 32.500 0.007 0.000 0.753 135 K HN 0.293 nan 8.250 nan 0.000 0.466 136 D N 1.337 121.742 120.400 0.008 0.000 2.363 136 D HA 0.078 4.509 4.640 -0.348 0.000 0.214 136 D C -0.241 176.092 176.300 0.056 0.000 1.093 136 D CA -0.085 53.938 54.000 0.039 0.000 0.837 136 D CB 0.585 41.419 40.800 0.057 0.000 0.948 136 D HN -0.048 nan 8.370 nan 0.000 0.507 137 V N 1.364 121.314 119.914 0.060 0.000 2.599 137 V HA -0.037 3.873 4.120 -0.348 0.000 0.300 137 V C 1.433 177.540 176.094 0.021 0.000 1.034 137 V CA 0.765 63.111 62.300 0.076 0.000 1.115 137 V CB 1.422 33.305 31.823 0.100 0.000 0.934 137 V HN -0.013 nan 8.190 nan 0.000 0.485 138 K N 2.862 123.260 120.400 -0.003 0.000 2.403 138 K HA 0.342 4.452 4.320 -0.348 0.000 0.199 138 K C -0.462 176.091 176.600 -0.077 0.000 1.199 138 K CA 0.256 56.525 56.287 -0.030 0.000 0.924 138 K CB 1.211 33.690 32.500 -0.035 0.000 1.137 138 K HN 0.487 nan 8.250 nan 0.000 0.510 139 V N 1.709 121.564 119.914 -0.097 0.000 2.841 139 V HA 0.373 4.284 4.120 -0.348 0.000 0.310 139 V C -1.000 174.984 176.094 -0.183 0.000 1.090 139 V CA -0.979 61.239 62.300 -0.136 0.000 0.930 139 V CB 2.352 34.152 31.823 -0.039 0.000 1.014 139 V HN -0.220 nan 8.190 nan 0.000 0.425 140 V N 5.118 124.833 119.914 -0.331 0.000 2.483 140 V HA 0.542 4.452 4.120 -0.348 0.000 0.297 140 V C -0.511 175.468 176.094 -0.192 0.000 1.027 140 V CA -0.337 61.789 62.300 -0.291 0.000 0.855 140 V CB 1.782 33.263 31.823 -0.569 0.000 0.995 140 V HN 0.697 nan 8.190 nan 0.000 0.424 141 I N 5.834 126.323 120.570 -0.134 0.000 2.355 141 I HA 0.431 4.392 4.170 -0.348 0.000 0.288 141 I C -0.532 175.508 176.117 -0.128 0.000 0.999 141 I CA -0.415 60.746 61.300 -0.233 0.000 1.163 141 I CB 1.536 39.377 38.000 -0.265 0.000 1.316 141 I HN 0.345 nan 8.210 nan 0.000 0.454 142 L N 6.090 127.248 121.223 -0.108 0.000 2.275 142 L HA 0.603 4.734 4.340 -0.348 0.000 0.288 142 L C 0.741 177.623 176.870 0.021 0.000 1.046 142 L CA -0.243 54.580 54.840 -0.028 0.000 0.805 142 L CB 1.301 43.378 42.059 0.030 0.000 1.193 142 L HN 0.681 nan 8.230 nan 0.000 0.426 143 G N 1.367 110.139 108.800 -0.048 0.000 2.887 143 G HA2 0.414 4.165 3.960 -0.348 0.000 0.277 143 G HA3 0.414 4.165 3.960 -0.348 0.000 0.277 143 G C -0.316 174.535 174.900 -0.081 0.000 1.346 143 G CA -0.175 44.856 45.100 -0.115 0.000 1.058 143 G HN 0.597 nan 8.290 nan 0.000 0.535 144 Q N -1.607 118.058 119.800 -0.225 0.000 2.558 144 Q HA 0.219 4.350 4.340 -0.348 0.000 0.186 144 Q C -0.610 175.201 176.000 -0.316 0.000 0.894 144 Q CA -0.116 55.476 55.803 -0.351 0.000 0.830 144 Q CB 0.525 28.896 28.738 -0.611 0.000 1.107 144 Q HN 0.450 nan 8.270 nan 0.000 0.620 145 D N 0.888 121.090 120.400 -0.329 0.000 2.185 145 D HA 0.376 4.807 4.640 -0.348 0.000 0.247 145 D C -2.550 173.557 176.300 -0.322 0.000 1.027 145 D CA -2.054 51.791 54.000 -0.259 0.000 0.861 145 D CB 1.714 42.404 40.800 -0.184 0.000 1.202 145 D HN 0.012 nan 8.370 nan 0.000 0.453 146 P HA 0.095 nan 4.420 nan 0.000 0.272 146 P C -0.672 176.495 177.300 -0.221 0.000 1.230 146 P CA -0.157 62.771 63.100 -0.287 0.000 0.788 146 P CB 0.212 31.806 31.700 -0.177 0.000 0.949 147 Y N 1.100 121.294 120.300 -0.177 0.000 2.702 147 Y HA -0.055 4.244 4.550 -0.418 0.000 0.336 147 Y C 2.132 177.940 175.900 -0.152 0.000 1.235 147 Y CA 0.880 58.845 58.100 -0.225 0.000 1.492 147 Y CB -0.179 38.148 38.460 -0.220 0.000 1.308 147 Y HN 0.527 nan 8.280 nan 0.000 0.589 148 H N 0.377 119.529 119.070 0.137 0.000 2.672 148 H HA 0.360 4.713 4.556 -0.338 0.000 0.277 148 H C 0.553 175.930 175.328 0.083 0.000 1.074 148 H CA 0.201 56.325 56.048 0.127 0.000 1.173 148 H CB 0.200 29.996 29.762 0.057 0.000 1.558 148 H HN 0.694 nan 8.280 nan 0.000 0.539 149 G N 2.146 110.901 108.800 -0.074 0.000 2.451 149 G HA2 0.369 4.119 3.960 -0.348 0.000 0.303 149 G HA3 0.369 4.119 3.960 -0.348 0.000 0.303 149 G C -2.757 171.949 174.900 -0.324 0.000 1.166 149 G CA -1.564 43.485 45.100 -0.086 0.000 0.884 149 G HN 0.023 nan 8.290 nan 0.000 0.514 150 P HA 0.052 nan 4.420 nan 0.000 0.264 150 P C 0.200 177.300 177.300 -0.333 0.000 1.183 150 P CA 0.427 63.357 63.100 -0.283 0.000 0.763 150 P CB 0.316 32.020 31.700 0.007 0.000 0.807 151 N N -0.378 118.077 118.700 -0.409 0.000 2.936 151 N HA -0.241 4.290 4.740 -0.348 0.000 0.236 151 N C 0.812 176.168 175.510 -0.258 0.000 0.930 151 N CA 1.021 53.917 53.050 -0.256 0.000 0.966 151 N CB -1.243 37.155 38.487 -0.150 0.000 1.090 151 N HN 0.572 nan 8.380 nan 0.000 0.592 152 Q N 0.389 119.991 119.800 -0.330 0.000 2.042 152 Q HA 0.312 4.443 4.340 -0.348 0.000 0.194 152 Q C 0.839 176.809 176.000 -0.050 0.000 0.978 152 Q CA 0.899 56.549 55.803 -0.256 0.000 0.828 152 Q CB 0.169 28.684 28.738 -0.371 0.000 0.901 152 Q HN 0.395 nan 8.270 nan 0.000 0.461 153 A N 1.645 124.454 122.820 -0.018 0.000 2.520 153 A HA 0.065 4.176 4.320 -0.348 0.000 0.245 153 A C -0.145 177.491 177.584 0.087 0.000 1.072 153 A CA 0.366 52.456 52.037 0.088 0.000 0.761 153 A CB -0.389 18.622 19.000 0.018 0.000 1.004 153 A HN 0.667 nan 8.150 nan 0.000 0.499 154 H N -0.012 119.022 119.070 -0.060 0.000 2.985 154 H HA 0.487 4.829 4.556 -0.356 0.000 0.246 154 H C 0.729 175.994 175.328 -0.105 0.000 1.181 154 H CA 0.184 56.173 56.048 -0.099 0.000 0.972 154 H CB -0.008 29.703 29.762 -0.085 0.000 2.016 154 H HN 1.423 nan 8.280 nan 0.000 0.672 155 G N 0.741 109.378 108.800 -0.272 0.000 2.159 155 G HA2 -0.224 3.527 3.960 -0.348 0.000 0.227 155 G HA3 -0.224 3.527 3.960 -0.348 0.000 0.227 155 G C -0.320 174.465 174.900 -0.191 0.000 0.986 155 G CA 0.112 45.079 45.100 -0.223 0.000 0.651 155 G HN 0.361 nan 8.290 nan 0.000 0.523 156 L N 1.167 122.176 121.223 -0.358 0.000 2.356 156 L HA 0.487 4.618 4.340 -0.348 0.000 0.277 156 L C 1.440 178.195 176.870 -0.190 0.000 0.996 156 L CA -1.090 53.613 54.840 -0.229 0.000 0.822 156 L CB 1.820 43.731 42.059 -0.247 0.000 1.256 156 L HN 0.475 nan 8.230 nan 0.000 0.413 157 C N 1.159 120.353 119.300 -0.176 0.000 2.611 157 C HA 0.265 4.516 4.460 -0.348 0.000 0.416 157 C C 1.247 176.195 174.990 -0.070 0.000 1.366 157 C CA -0.228 58.613 59.018 -0.295 0.000 1.761 157 C CB -1.195 26.333 27.740 -0.353 0.000 2.619 157 C HN 0.960 nan 8.230 nan 0.000 0.606 158 F N 0.481 120.345 119.950 -0.145 0.000 2.666 158 F HA -0.220 4.179 4.527 -0.212 0.000 0.458 158 F C 1.406 177.346 175.800 0.234 0.000 0.561 158 F CA 1.412 59.410 58.000 -0.003 0.000 1.129 158 F CB -1.686 37.347 39.000 0.056 0.000 1.751 158 F HN 0.911 nan 8.300 nan 0.000 0.275 159 S N 0.460 116.355 115.700 0.324 0.000 2.584 159 S HA 0.646 4.907 4.470 -0.348 0.000 0.273 159 S C -0.299 174.542 174.600 0.402 0.000 1.311 159 S CA 0.080 58.466 58.200 0.310 0.000 1.034 159 S CB 1.291 64.648 63.200 0.262 0.000 0.939 159 S HN 0.642 nan 8.310 nan 0.000 0.513 160 V N 3.014 123.062 119.914 0.223 0.000 2.638 160 V HA 0.587 4.498 4.120 -0.348 0.000 0.306 160 V C -0.529 175.485 176.094 -0.133 0.000 1.052 160 V CA -1.002 61.317 62.300 0.032 0.000 0.885 160 V CB 1.264 33.010 31.823 -0.128 0.000 0.999 160 V HN 0.906 nan 8.190 nan 0.000 0.424 161 Q N 2.306 121.863 119.800 -0.405 0.000 2.417 161 Q HA 0.414 4.545 4.340 -0.348 0.000 0.241 161 Q C 0.038 175.910 176.000 -0.212 0.000 1.008 161 Q CA -0.472 55.079 55.803 -0.420 0.000 0.901 161 Q CB 0.986 29.416 28.738 -0.513 0.000 1.259 161 Q HN 0.684 nan 8.270 nan 0.000 0.489 162 R N 1.751 122.133 120.500 -0.196 0.000 2.640 162 R HA -0.005 4.126 4.340 -0.348 0.000 0.270 162 R C -1.567 174.668 176.300 -0.108 0.000 1.024 162 R CA -0.699 55.321 56.100 -0.134 0.000 1.085 162 R CB 0.080 30.277 30.300 -0.170 0.000 0.963 162 R HN 0.478 nan 8.270 nan 0.000 0.426 163 P HA 0.090 nan 4.420 nan 0.000 0.263 163 P C -0.404 176.877 177.300 -0.032 0.000 1.448 163 P CA -0.043 63.032 63.100 -0.041 0.000 0.983 163 P CB 0.400 32.081 31.700 -0.032 0.000 1.481 164 V N 2.963 122.841 119.914 -0.059 0.000 2.599 164 V HA 0.066 3.977 4.120 -0.348 0.000 0.300 164 V C -1.925 174.147 176.094 -0.037 0.000 1.034 164 V CA -0.925 61.333 62.300 -0.071 0.000 1.115 164 V CB -0.263 31.485 31.823 -0.125 0.000 0.934 164 V HN 0.128 nan 8.190 nan 0.000 0.485 165 P HA 0.216 nan 4.420 nan 0.000 0.271 165 P C -2.608 174.681 177.300 -0.019 0.000 1.216 165 P CA -1.372 61.728 63.100 -0.000 0.000 0.771 165 P CB -0.156 31.539 31.700 -0.008 0.000 0.864 166 P HA 0.078 nan 4.420 nan 0.000 0.261 166 P C -2.251 175.036 177.300 -0.021 0.000 1.183 166 P CA -0.450 62.666 63.100 0.027 0.000 0.761 166 P CB -0.776 31.012 31.700 0.146 0.000 0.785 167 P HA 0.055 nan 4.420 nan 0.000 0.271 167 P C -1.772 175.541 177.300 0.022 0.000 1.244 167 P CA -1.133 61.927 63.100 -0.068 0.000 0.793 167 P CB -0.461 31.146 31.700 -0.154 0.000 0.984 168 P HA -0.176 nan 4.420 nan 0.000 0.216 168 P C 1.342 178.648 177.300 0.009 0.000 1.150 168 P CA 1.782 64.906 63.100 0.039 0.000 0.843 168 P CB -0.206 31.520 31.700 0.044 0.000 0.787 169 S N -0.704 115.020 115.700 0.041 0.000 2.368 169 S HA -0.146 4.115 4.470 -0.348 0.000 0.225 169 S C 1.756 176.255 174.600 -0.168 0.000 1.030 169 S CA 1.006 59.176 58.200 -0.050 0.000 0.999 169 S CB -1.083 62.207 63.200 0.151 0.000 0.844 169 S HN 0.072 nan 8.310 nan 0.000 0.459 170 L N 2.146 123.340 121.223 -0.048 0.000 2.056 170 L HA 0.002 4.133 4.340 -0.348 0.000 0.207 170 L C 2.151 178.859 176.870 -0.270 0.000 1.078 170 L CA 1.704 56.417 54.840 -0.211 0.000 0.749 170 L CB -0.694 41.280 42.059 -0.141 0.000 0.901 170 L HN 0.068 nan 8.230 nan 0.000 0.433 171 E N 0.083 120.250 120.200 -0.054 0.000 2.118 171 E HA -0.213 3.928 4.350 -0.348 0.000 0.195 171 E C 1.946 178.609 176.600 0.104 0.000 0.992 171 E CA 1.204 57.667 56.400 0.105 0.000 0.804 171 E CB -0.444 29.338 29.700 0.137 0.000 0.741 171 E HN 0.580 nan 8.360 nan 0.000 0.458 172 N N 0.652 119.353 118.700 0.001 0.000 2.142 172 N HA -0.075 4.456 4.740 -0.348 0.000 0.186 172 N C 2.105 177.649 175.510 0.057 0.000 1.023 172 N CA 0.606 53.681 53.050 0.041 0.000 0.852 172 N CB -0.326 37.985 38.487 -0.294 0.000 0.998 172 N HN 0.208 nan 8.380 nan 0.000 0.424 173 I N 0.210 120.666 120.570 -0.190 0.000 2.163 173 I HA -0.306 3.655 4.170 -0.348 0.000 0.243 173 I C 1.763 177.856 176.117 -0.040 0.000 1.085 173 I CA 1.166 62.411 61.300 -0.091 0.000 1.347 173 I CB -0.289 37.574 38.000 -0.229 0.000 1.044 173 I HN 0.069 nan 8.210 nan 0.000 0.408 174 Y N 1.155 121.410 120.300 -0.076 0.000 2.242 174 Y HA -0.179 4.226 4.550 -0.242 0.000 0.291 174 Y C 2.473 178.336 175.900 -0.062 0.000 1.137 174 Y CA 0.858 58.881 58.100 -0.127 0.000 1.181 174 Y CB -0.778 37.675 38.460 -0.013 0.000 0.989 174 Y HN 0.111 nan 8.280 nan 0.000 0.527 175 K N -0.179 120.350 120.400 0.215 0.000 2.026 175 K HA -0.222 3.889 4.320 -0.348 0.000 0.208 175 K C 2.069 178.688 176.600 0.033 0.000 1.048 175 K CA 1.622 57.984 56.287 0.125 0.000 0.929 175 K CB -0.115 32.457 32.500 0.120 0.000 0.713 175 K HN 0.097 nan 8.250 nan 0.000 0.439 176 E N 1.400 121.690 120.200 0.149 0.000 2.077 176 E HA -0.144 3.997 4.350 -0.348 0.000 0.193 176 E C 1.805 178.318 176.600 -0.145 0.000 0.989 176 E CA 1.107 57.538 56.400 0.052 0.000 0.800 176 E CB -0.250 29.509 29.700 0.098 0.000 0.746 176 E HN 0.183 nan 8.360 nan 0.000 0.452 177 L N 0.515 121.490 121.223 -0.413 0.000 2.042 177 L HA -0.243 3.888 4.340 -0.348 0.000 0.210 177 L C 2.637 179.280 176.870 -0.380 0.000 1.076 177 L CA 1.755 56.134 54.840 -0.769 0.000 0.749 177 L CB -0.600 40.515 42.059 -1.572 0.000 0.893 177 L HN 0.295 nan 8.230 nan 0.000 0.432 178 S N -1.428 114.180 115.700 -0.154 0.000 2.382 178 S HA -0.193 4.068 4.470 -0.348 0.000 0.228 178 S C 1.985 176.598 174.600 0.022 0.000 1.027 178 S CA 1.508 59.759 58.200 0.085 0.000 0.991 178 S CB -0.852 62.438 63.200 0.149 0.000 0.823 178 S HN 0.595 nan 8.310 nan 0.000 0.469 179 T N -1.448 113.082 114.554 -0.039 0.000 2.978 179 T HA 0.015 4.156 4.350 -0.348 0.000 0.262 179 T C 1.567 176.246 174.700 -0.034 0.000 1.063 179 T CA 1.140 63.214 62.100 -0.044 0.000 1.140 179 T CB -0.536 68.281 68.868 -0.085 0.000 0.886 179 T HN 0.389 nan 8.240 nan 0.000 0.470 180 D N 1.479 121.851 120.400 -0.047 0.000 2.120 180 D HA 0.069 4.500 4.640 -0.348 0.000 0.202 180 D C 0.373 176.676 176.300 0.005 0.000 0.972 180 D CA 0.526 54.509 54.000 -0.028 0.000 0.837 180 D CB -0.082 40.708 40.800 -0.017 0.000 0.989 180 D HN 0.508 nan 8.370 nan 0.000 0.469 181 I N 1.249 121.828 120.570 0.014 0.000 2.420 181 I HA 0.155 4.115 4.170 -0.348 0.000 0.282 181 I C 1.027 177.212 176.117 0.114 0.000 1.019 181 I CA -0.408 60.940 61.300 0.080 0.000 1.130 181 I CB 1.947 40.023 38.000 0.126 0.000 1.262 181 I HN -0.054 nan 8.210 nan 0.000 0.454 182 E N 3.632 123.883 120.200 0.085 0.000 2.130 182 E HA -0.239 3.902 4.350 -0.348 0.000 0.196 182 E C 0.693 177.351 176.600 0.098 0.000 0.998 182 E CA 1.596 58.043 56.400 0.077 0.000 0.806 182 E CB 0.338 30.068 29.700 0.051 0.000 0.738 182 E HN 0.608 nan 8.360 nan 0.000 0.459 183 D N -0.309 120.158 120.400 0.111 0.000 2.349 183 D HA -0.035 4.395 4.640 -0.348 0.000 0.224 183 D C 0.073 176.450 176.300 0.129 0.000 1.029 183 D CA 0.024 54.083 54.000 0.098 0.000 0.879 183 D CB -0.276 40.575 40.800 0.084 0.000 0.906 183 D HN 0.113 nan 8.370 nan 0.000 0.528 184 F N 1.645 121.621 119.950 0.044 0.000 2.602 184 F HA 0.061 4.384 4.527 -0.340 0.000 0.367 184 F C -0.055 175.757 175.800 0.020 0.000 1.126 184 F CA -0.125 57.903 58.000 0.046 0.000 1.321 184 F CB 0.612 39.625 39.000 0.023 0.000 1.094 184 F HN -0.349 nan 8.300 nan 0.000 0.594 185 V N 6.489 125.823 119.914 -0.966 0.000 2.444 185 V HA 0.141 4.052 4.120 -0.348 0.000 0.294 185 V C -0.215 175.165 176.094 -1.190 0.000 1.022 185 V CA -0.910 60.943 62.300 -0.744 0.000 0.850 185 V CB 1.052 32.654 31.823 -0.367 0.000 0.992 185 V HN 0.712 nan 8.190 nan 0.000 0.426 186 H N 8.443 127.014 119.070 -0.830 0.000 2.929 186 H HA 0.157 4.505 4.556 -0.348 0.000 0.317 186 H C -1.514 173.488 175.328 -0.544 0.000 1.031 186 H CA -1.274 54.376 56.048 -0.665 0.000 1.466 186 H CB 1.907 31.466 29.762 -0.339 0.000 1.482 186 H HN 0.422 nan 8.280 nan 0.000 0.561 187 P HA 0.061 nan 4.420 nan 0.000 0.241 187 P C 0.693 177.883 177.300 -0.183 0.000 1.191 187 P CA 1.098 63.970 63.100 -0.380 0.000 0.771 187 P CB 0.423 31.707 31.700 -0.693 0.000 0.929 188 G N 0.812 109.671 108.800 0.099 0.000 2.143 188 G HA2 -0.204 3.547 3.960 -0.348 0.000 0.248 188 G HA3 -0.204 3.547 3.960 -0.348 0.000 0.248 188 G C 0.176 175.163 174.900 0.145 0.000 0.991 188 G CA 0.458 45.612 45.100 0.090 0.000 0.689 188 G HN 0.769 nan 8.290 nan 0.000 0.522 189 H N -4.130 115.030 119.070 0.150 0.000 2.918 189 H HA 0.604 4.951 4.556 -0.349 0.000 0.303 189 H C 0.702 176.138 175.328 0.181 0.000 1.380 189 H CA -0.374 55.744 56.048 0.116 0.000 1.134 189 H CB 1.310 31.094 29.762 0.037 0.000 1.842 189 H HN 0.537 nan 8.280 nan 0.000 0.533 190 G N -0.164 108.844 108.800 0.347 0.000 3.453 190 G HA2 0.005 3.756 3.960 -0.348 0.000 0.263 190 G HA3 0.005 3.756 3.960 -0.348 0.000 0.263 190 G C -0.307 174.730 174.900 0.228 0.000 1.060 190 G CA -0.022 45.224 45.100 0.243 0.000 0.793 190 G HN 0.588 nan 8.290 nan 0.000 0.532 191 D N 1.005 121.657 120.400 0.421 0.000 2.336 191 D HA 0.178 4.608 4.640 -0.348 0.000 0.249 191 D C 1.183 177.569 176.300 0.143 0.000 1.213 191 D CA -0.358 53.767 54.000 0.208 0.000 0.870 191 D CB 0.990 41.787 40.800 -0.004 0.000 1.076 191 D HN 0.049 nan 8.370 nan 0.000 0.483 192 L N 2.870 124.125 121.223 0.053 0.000 2.629 192 L HA 0.049 4.180 4.340 -0.348 0.000 0.230 192 L C 2.040 178.913 176.870 0.005 0.000 1.151 192 L CA -0.185 54.550 54.840 -0.175 0.000 0.924 192 L CB -0.082 41.846 42.059 -0.219 0.000 1.137 192 L HN 0.260 nan 8.230 nan 0.000 0.457 193 S N 0.942 116.702 115.700 0.100 0.000 2.387 193 S HA -0.183 4.078 4.470 -0.348 0.000 0.230 193 S C 2.151 176.832 174.600 0.134 0.000 1.035 193 S CA 1.583 59.858 58.200 0.125 0.000 1.014 193 S CB -0.332 62.939 63.200 0.119 0.000 0.836 193 S HN 0.674 nan 8.310 nan 0.000 0.466 194 G N 0.258 109.129 108.800 0.118 0.000 2.432 194 G HA2 -0.186 3.565 3.960 -0.348 0.000 0.219 194 G HA3 -0.186 3.565 3.960 -0.348 0.000 0.219 194 G C 0.973 176.056 174.900 0.305 0.000 1.135 194 G CA 0.675 45.879 45.100 0.172 0.000 0.767 194 G HN 0.470 nan 8.290 nan 0.000 0.550 195 W N 0.933 122.318 121.300 0.142 0.000 2.409 195 W HA 0.240 4.670 4.660 -0.384 0.000 0.299 195 W C 2.877 179.443 176.519 0.079 0.000 1.203 195 W CA 0.350 57.758 57.345 0.105 0.000 1.298 195 W CB -1.216 28.370 29.460 0.210 0.000 1.127 195 W HN 0.291 nan 8.180 nan 0.000 0.528 196 A N 0.694 123.716 122.820 0.337 0.000 1.908 196 A HA -0.232 3.879 4.320 -0.348 0.000 0.218 196 A C 2.002 179.691 177.584 0.175 0.000 1.181 196 A CA 2.070 54.241 52.037 0.223 0.000 0.627 196 A CB -0.742 18.356 19.000 0.163 0.000 0.818 196 A HN 0.310 nan 8.150 nan 0.000 0.445 197 K N -0.511 119.984 120.400 0.158 0.000 2.209 197 K HA -0.118 3.993 4.320 -0.348 0.000 0.204 197 K C 1.796 178.461 176.600 0.108 0.000 1.048 197 K CA 1.347 57.709 56.287 0.124 0.000 0.940 197 K CB -0.105 32.460 32.500 0.108 0.000 0.729 197 K HN 0.613 nan 8.250 nan 0.000 0.451 198 Q N -0.561 119.303 119.800 0.106 0.000 2.403 198 Q HA 0.060 4.191 4.340 -0.348 0.000 0.203 198 Q C 0.494 176.512 176.000 0.030 0.000 0.932 198 Q CA 0.431 56.261 55.803 0.046 0.000 0.945 198 Q CB 0.826 29.561 28.738 -0.005 0.000 1.045 198 Q HN 0.500 nan 8.270 nan 0.000 0.511 199 G N 0.448 109.298 108.800 0.083 0.000 2.134 199 G HA2 -0.208 3.543 3.960 -0.348 0.000 0.209 199 G HA3 -0.208 3.543 3.960 -0.348 0.000 0.209 199 G C -0.059 174.885 174.900 0.073 0.000 0.993 199 G CA -0.244 44.910 45.100 0.090 0.000 0.669 199 G HN 0.190 nan 8.290 nan 0.000 0.519 200 V N 1.648 121.617 119.914 0.092 0.000 2.353 200 V HA 0.510 4.421 4.120 -0.348 0.000 0.264 200 V C 0.704 176.899 176.094 0.168 0.000 1.049 200 V CA -0.615 61.749 62.300 0.106 0.000 0.896 200 V CB 1.222 33.136 31.823 0.152 0.000 1.025 200 V HN 0.478 nan 8.190 nan 0.000 0.475 201 L N 7.373 128.674 121.223 0.130 0.000 2.361 201 L HA 0.373 4.504 4.340 -0.348 0.000 0.278 201 L C -0.148 176.770 176.870 0.080 0.000 1.113 201 L CA 0.473 55.402 54.840 0.148 0.000 0.849 201 L CB 0.418 42.595 42.059 0.195 0.000 1.155 201 L HN 0.546 nan 8.230 nan 0.000 0.452 202 L N 7.011 128.281 121.223 0.079 0.000 2.494 202 L HA 0.346 4.477 4.340 -0.348 0.000 0.251 202 L C -0.718 176.079 176.870 -0.121 0.000 1.119 202 L CA -0.359 54.507 54.840 0.044 0.000 1.026 202 L CB 0.711 42.847 42.059 0.128 0.000 1.370 202 L HN 0.513 nan 8.230 nan 0.000 0.426 203 L N 2.412 123.511 121.223 -0.207 0.000 2.276 203 L HA 0.463 4.594 4.340 -0.348 0.000 0.286 203 L C -0.015 176.637 176.870 -0.364 0.000 1.024 203 L CA -0.025 54.549 54.840 -0.445 0.000 0.826 203 L CB 0.689 42.473 42.059 -0.459 0.000 1.211 203 L HN 0.305 nan 8.230 nan 0.000 0.422 204 N N 3.223 121.665 118.700 -0.432 0.000 2.525 204 N HA 0.238 4.769 4.740 -0.348 0.000 0.271 204 N C 0.761 176.112 175.510 -0.265 0.000 1.194 204 N CA 0.538 53.385 53.050 -0.339 0.000 0.964 204 N CB 1.856 40.114 38.487 -0.380 0.000 1.126 204 N HN 0.800 nan 8.380 nan 0.000 0.452 205 A N 1.826 124.584 122.820 -0.103 0.000 1.929 205 A HA 0.038 4.149 4.320 -0.348 0.000 0.216 205 A C 0.673 178.291 177.584 0.057 0.000 1.176 205 A CA 0.906 52.968 52.037 0.041 0.000 0.628 205 A CB 0.208 19.367 19.000 0.265 0.000 0.816 205 A HN 0.402 nan 8.150 nan 0.000 0.444 206 V N 0.507 120.387 119.914 -0.058 0.000 2.448 206 V HA 0.313 4.224 4.120 -0.348 0.000 0.295 206 V C 0.558 176.386 176.094 -0.443 0.000 1.025 206 V CA -0.299 61.949 62.300 -0.087 0.000 0.859 206 V CB 1.546 33.388 31.823 0.031 0.000 0.988 206 V HN 0.432 nan 8.190 nan 0.000 0.431 207 L N 3.651 124.211 121.223 -1.106 0.000 2.640 207 L HA 0.246 4.377 4.340 -0.348 0.000 0.230 207 L C 0.806 177.233 176.870 -0.738 0.000 1.123 207 L CA 0.350 54.521 54.840 -1.114 0.000 0.900 207 L CB 0.527 41.637 42.059 -1.581 0.000 1.146 207 L HN 0.858 nan 8.230 nan 0.000 0.484 208 T N -3.112 111.203 114.554 -0.399 0.000 2.896 208 T HA 0.685 4.826 4.350 -0.348 0.000 0.297 208 T C -0.890 173.811 174.700 0.001 0.000 1.108 208 T CA -0.770 61.348 62.100 0.031 0.000 1.004 208 T CB 2.856 71.998 68.868 0.456 0.000 1.159 208 T HN -0.220 nan 8.240 nan 0.000 0.499 209 V N 0.382 120.177 119.914 -0.198 0.000 2.969 209 V HA 0.598 4.509 4.120 -0.348 0.000 0.304 209 V C -0.712 175.090 176.094 -0.487 0.000 1.192 209 V CA -1.072 60.983 62.300 -0.409 0.000 0.962 209 V CB 2.198 33.951 31.823 -0.117 0.000 1.045 209 V HN 1.123 nan 8.190 nan 0.000 0.428 210 R N 3.779 123.915 120.500 -0.607 0.000 2.491 210 R HA 0.600 4.731 4.340 -0.348 0.000 0.283 210 R C 0.395 176.536 176.300 -0.266 0.000 1.072 210 R CA 0.446 56.314 56.100 -0.387 0.000 1.048 210 R CB 1.045 31.122 30.300 -0.372 0.000 0.983 210 R HN 1.098 nan 8.270 nan 0.000 0.450 211 A N 4.011 126.617 122.820 -0.357 0.000 2.584 211 A HA -0.043 4.067 4.320 -0.348 0.000 0.239 211 A C 0.202 177.705 177.584 -0.134 0.000 1.043 211 A CA 0.594 52.416 52.037 -0.358 0.000 0.756 211 A CB -0.146 18.555 19.000 -0.497 0.000 0.963 211 A HN 1.133 nan 8.150 nan 0.000 0.511 212 H N 0.002 119.162 119.070 0.150 0.000 3.395 212 H HA -0.156 4.191 4.556 -0.349 0.000 0.222 212 H C -0.313 174.877 175.328 -0.231 0.000 1.099 212 H CA 1.666 57.738 56.048 0.039 0.000 1.182 212 H CB -1.696 28.102 29.762 0.059 0.000 1.188 212 H HN 0.895 nan 8.280 nan 0.000 0.317 213 Q N 0.070 119.745 119.800 -0.208 0.000 2.771 213 Q HA 0.641 4.772 4.340 -0.348 0.000 0.247 213 Q C -0.025 175.810 176.000 -0.276 0.000 0.986 213 Q CA 0.013 55.673 55.803 -0.239 0.000 0.713 213 Q CB 1.900 30.549 28.738 -0.148 0.000 1.241 213 Q HN 0.407 nan 8.270 nan 0.000 0.488 214 A N 2.438 125.011 122.820 -0.413 0.000 2.540 214 A HA 0.037 4.148 4.320 -0.348 0.000 0.239 214 A C 0.688 178.216 177.584 -0.093 0.000 1.061 214 A CA 0.207 52.137 52.037 -0.178 0.000 0.758 214 A CB 0.031 18.971 19.000 -0.100 0.000 0.991 214 A HN 0.923 nan 8.150 nan 0.000 0.502 215 N N 0.480 119.149 118.700 -0.052 0.000 2.800 215 N HA -0.229 4.302 4.740 -0.348 0.000 0.250 215 N C 1.101 176.618 175.510 0.011 0.000 1.078 215 N CA 1.415 54.447 53.050 -0.029 0.000 0.804 215 N CB -1.841 36.622 38.487 -0.040 0.000 1.135 215 N HN 1.038 nan 8.380 nan 0.000 0.565 216 S N -0.998 114.696 115.700 -0.010 0.000 2.447 216 S HA -0.097 4.164 4.470 -0.348 0.000 0.233 216 S C 1.030 175.815 174.600 0.308 0.000 1.006 216 S CA 0.834 59.068 58.200 0.056 0.000 0.957 216 S CB -0.310 62.854 63.200 -0.059 0.000 0.773 216 S HN 0.644 nan 8.310 nan 0.000 0.507 217 H N 0.469 119.616 119.070 0.129 0.000 2.487 217 H HA 0.356 4.704 4.556 -0.346 0.000 0.290 217 H C 0.206 175.614 175.328 0.134 0.000 1.081 217 H CA -0.605 55.578 56.048 0.226 0.000 1.116 217 H CB 0.335 30.337 29.762 0.400 0.000 1.560 217 H HN 0.308 nan 8.280 nan 0.000 0.548 218 K N 1.953 122.459 120.400 0.176 0.000 2.448 218 K HA -0.083 4.028 4.320 -0.348 0.000 0.278 218 K C 0.109 176.738 176.600 0.048 0.000 1.009 218 K CA 0.109 56.461 56.287 0.109 0.000 0.995 218 K CB 0.414 32.950 32.500 0.060 0.000 0.917 218 K HN 0.242 nan 8.250 nan 0.000 0.481 219 E N 2.563 122.801 120.200 0.063 0.000 2.297 219 E HA -0.237 3.904 4.350 -0.348 0.000 0.228 219 E C -0.364 176.175 176.600 -0.102 0.000 1.213 219 E CA 0.537 56.942 56.400 0.008 0.000 0.712 219 E CB -0.613 29.092 29.700 0.010 0.000 1.202 219 E HN 0.611 nan 8.360 nan 0.000 0.376 220 R N -0.872 119.530 120.500 -0.163 0.000 2.476 220 R HA 0.247 4.378 4.340 -0.348 0.000 0.276 220 R C 1.544 177.671 176.300 -0.288 0.000 0.941 220 R CA 0.680 56.528 56.100 -0.420 0.000 1.088 220 R CB 1.160 30.902 30.300 -0.930 0.000 1.216 220 R HN 0.396 nan 8.270 nan 0.000 0.533 221 G N -0.473 108.276 108.800 -0.084 0.000 2.421 221 G HA2 -0.222 3.528 3.960 -0.348 0.000 0.188 221 G HA3 -0.222 3.528 3.960 -0.348 0.000 0.188 221 G C 0.813 175.839 174.900 0.210 0.000 1.001 221 G CA -0.195 44.946 45.100 0.068 0.000 0.693 221 G HN 0.315 nan 8.290 nan 0.000 0.479 222 W N 1.283 122.710 121.300 0.211 0.000 2.363 222 W HA 0.180 4.637 4.660 -0.339 0.000 0.296 222 W C 2.418 179.120 176.519 0.304 0.000 1.212 222 W CA 1.381 58.906 57.345 0.300 0.000 1.260 222 W CB 0.059 29.646 29.460 0.213 0.000 1.131 222 W HN 0.358 nan 8.180 nan 0.000 0.530 223 E N -0.005 120.441 120.200 0.410 0.000 2.085 223 E HA -0.299 3.842 4.350 -0.348 0.000 0.194 223 E C 1.930 178.641 176.600 0.186 0.000 0.994 223 E CA 1.682 58.237 56.400 0.259 0.000 0.801 223 E CB -0.551 29.251 29.700 0.170 0.000 0.743 223 E HN 0.351 nan 8.360 nan 0.000 0.453 224 Q N -0.630 119.234 119.800 0.107 0.000 2.124 224 Q HA -0.187 3.944 4.340 -0.348 0.000 0.202 224 Q C 1.901 177.989 176.000 0.147 0.000 0.977 224 Q CA 1.263 57.015 55.803 -0.084 0.000 0.850 224 Q CB -0.163 28.209 28.738 -0.610 0.000 0.901 224 Q HN 0.332 nan 8.270 nan 0.000 0.429 225 F N 0.993 121.173 119.950 0.384 0.000 2.113 225 F HA -0.168 4.149 4.527 -0.351 0.000 0.297 225 F C 2.376 178.467 175.800 0.485 0.000 1.103 225 F CA 2.079 60.471 58.000 0.654 0.000 1.248 225 F CB -0.724 38.863 39.000 0.978 0.000 0.999 225 F HN 0.205 nan 8.300 nan 0.000 0.475 226 T N -2.817 111.935 114.554 0.331 0.000 2.951 226 T HA -0.122 4.019 4.350 -0.348 0.000 0.268 226 T C 1.600 176.309 174.700 0.015 0.000 1.073 226 T CA 1.234 63.375 62.100 0.069 0.000 1.134 226 T CB -0.579 68.339 68.868 0.083 0.000 0.884 226 T HN 0.168 nan 8.240 nan 0.000 0.479 227 D N 2.075 122.508 120.400 0.055 0.000 2.144 227 D HA 0.044 4.475 4.640 -0.348 0.000 0.199 227 D C 2.408 178.723 176.300 0.024 0.000 0.984 227 D CA 1.395 55.407 54.000 0.019 0.000 0.834 227 D CB -0.574 40.228 40.800 0.004 0.000 0.955 227 D HN 0.577 nan 8.370 nan 0.000 0.465 228 A N 0.411 123.249 122.820 0.029 0.000 1.969 228 A HA -0.105 4.006 4.320 -0.348 0.000 0.218 228 A C 2.487 180.114 177.584 0.071 0.000 1.169 228 A CA 0.979 53.049 52.037 0.056 0.000 0.635 228 A CB -0.546 18.507 19.000 0.089 0.000 0.810 228 A HN 0.143 nan 8.150 nan 0.000 0.445 229 V N -0.455 119.449 119.914 -0.017 0.000 2.307 229 V HA -0.216 3.694 4.120 -0.348 0.000 0.245 229 V C 2.553 178.764 176.094 0.196 0.000 1.045 229 V CA 1.965 64.328 62.300 0.104 0.000 1.024 229 V CB -0.835 31.015 31.823 0.045 0.000 0.651 229 V HN 0.359 nan 8.190 nan 0.000 0.449 230 V N -0.340 119.644 119.914 0.116 0.000 2.343 230 V HA -0.259 3.652 4.120 -0.348 0.000 0.247 230 V C 2.678 178.837 176.094 0.108 0.000 1.051 230 V CA 2.367 64.745 62.300 0.131 0.000 1.036 230 V CB -0.650 31.204 31.823 0.052 0.000 0.654 230 V HN 0.605 nan 8.190 nan 0.000 0.451 231 S N -1.606 114.144 115.700 0.084 0.000 2.368 231 S HA -0.266 3.995 4.470 -0.348 0.000 0.225 231 S C 1.647 176.302 174.600 0.091 0.000 1.030 231 S CA 1.883 60.116 58.200 0.056 0.000 0.999 231 S CB -0.449 62.781 63.200 0.050 0.000 0.844 231 S HN 0.718 nan 8.310 nan 0.000 0.459 232 W N 1.709 123.015 121.300 0.009 0.000 2.355 232 W HA -0.066 4.384 4.660 -0.351 0.000 0.309 232 W C 1.833 178.349 176.519 -0.006 0.000 1.206 232 W CA 1.511 58.856 57.345 0.001 0.000 1.284 232 W CB -0.426 29.041 29.460 0.011 0.000 1.145 232 W HN 0.285 nan 8.180 nan 0.000 0.502 233 L N 0.449 121.880 121.223 0.346 0.000 2.046 233 L HA -0.253 3.878 4.340 -0.348 0.000 0.208 233 L C 2.327 179.209 176.870 0.020 0.000 1.077 233 L CA 1.806 56.768 54.840 0.204 0.000 0.747 233 L CB -1.253 40.967 42.059 0.268 0.000 0.896 233 L HN 0.109 nan 8.230 nan 0.000 0.432 234 N N 0.017 118.731 118.700 0.023 0.000 2.104 234 N HA -0.285 4.246 4.740 -0.348 0.000 0.190 234 N C 1.904 177.464 175.510 0.084 0.000 1.024 234 N CA 1.677 54.730 53.050 0.005 0.000 0.853 234 N CB -0.029 38.419 38.487 -0.065 0.000 1.008 234 N HN 0.333 nan 8.380 nan 0.000 0.424 235 Q N -0.978 118.757 119.800 -0.107 0.000 2.212 235 Q HA 0.064 4.195 4.340 -0.348 0.000 0.199 235 Q C 0.594 176.406 176.000 -0.314 0.000 0.950 235 Q CA 1.163 56.852 55.803 -0.190 0.000 0.863 235 Q CB 0.140 28.740 28.738 -0.230 0.000 0.944 235 Q HN 0.481 nan 8.270 nan 0.000 0.465 236 N N -0.536 117.826 118.700 -0.563 0.000 2.197 236 N HA 0.038 4.569 4.740 -0.348 0.000 0.201 236 N C -0.551 174.671 175.510 -0.479 0.000 1.148 236 N CA 0.172 52.769 53.050 -0.754 0.000 0.883 236 N CB 1.202 38.655 38.487 -1.723 0.000 1.012 236 N HN 0.119 nan 8.380 nan 0.000 0.507 237 S N -0.661 114.903 115.700 -0.227 0.000 2.726 237 S HA 0.532 4.793 4.470 -0.348 0.000 0.308 237 S C -0.894 173.777 174.600 0.117 0.000 1.115 237 S CA -0.882 57.308 58.200 -0.017 0.000 0.965 237 S CB 1.834 65.075 63.200 0.069 0.000 1.145 237 S HN -0.053 nan 8.310 nan 0.000 0.532 238 N N -0.755 118.000 118.700 0.092 0.000 2.324 238 N HA 0.458 4.989 4.740 -0.348 0.000 0.285 238 N C 0.062 175.558 175.510 -0.024 0.000 1.076 238 N CA 0.039 53.038 53.050 -0.085 0.000 0.864 238 N CB 1.777 40.186 38.487 -0.130 0.000 1.632 238 N HN 1.332 nan 8.380 nan 0.000 0.478 239 G N 1.040 109.752 108.800 -0.147 0.000 2.198 239 G HA2 -0.264 3.487 3.960 -0.348 0.000 0.260 239 G HA3 -0.264 3.487 3.960 -0.348 0.000 0.260 239 G C 0.110 175.128 174.900 0.197 0.000 1.025 239 G CA 0.192 45.274 45.100 -0.030 0.000 0.769 239 G HN 0.448 nan 8.290 nan 0.000 0.507 240 L N -0.638 120.818 121.223 0.389 0.000 2.467 240 L HA 0.373 4.504 4.340 -0.348 0.000 0.270 240 L C 0.938 177.917 176.870 0.182 0.000 1.205 240 L CA -0.495 54.434 54.840 0.148 0.000 0.828 240 L CB 0.839 42.792 42.059 -0.176 0.000 1.101 240 L HN -0.040 nan 8.230 nan 0.000 0.479 241 V N 2.402 122.331 119.914 0.025 0.000 2.347 241 V HA 0.278 4.189 4.120 -0.348 0.000 0.280 241 V C -0.299 175.715 176.094 -0.134 0.000 1.021 241 V CA -0.323 62.017 62.300 0.065 0.000 0.847 241 V CB 0.861 32.706 31.823 0.038 0.000 0.990 241 V HN 0.321 nan 8.190 nan 0.000 0.444 242 F N 5.216 125.156 119.950 -0.017 0.000 2.410 242 F HA 0.540 4.856 4.527 -0.352 0.000 0.349 242 F C 0.226 175.951 175.800 -0.124 0.000 1.117 242 F CA -0.510 57.443 58.000 -0.079 0.000 1.104 242 F CB 1.209 40.160 39.000 -0.082 0.000 1.122 242 F HN 0.224 nan 8.300 nan 0.000 0.483 243 L N 5.745 126.925 121.223 -0.071 0.000 2.276 243 L HA 0.446 4.577 4.340 -0.348 0.000 0.286 243 L C -0.819 175.864 176.870 -0.313 0.000 1.024 243 L CA -0.452 54.255 54.840 -0.222 0.000 0.826 243 L CB 0.972 42.782 42.059 -0.416 0.000 1.211 243 L HN 0.496 nan 8.230 nan 0.000 0.422 244 L N 3.340 124.541 121.223 -0.038 0.000 2.301 244 L HA 0.372 4.503 4.340 -0.348 0.000 0.278 244 L C -1.124 175.932 176.870 0.310 0.000 1.022 244 L CA -0.386 54.493 54.840 0.065 0.000 0.854 244 L CB 0.913 43.026 42.059 0.090 0.000 1.226 244 L HN 0.532 nan 8.230 nan 0.000 0.429 245 W N 3.449 124.846 121.300 0.161 0.000 2.278 245 W HA 0.653 5.090 4.660 -0.373 0.000 0.317 245 W C 0.736 177.361 176.519 0.178 0.000 1.030 245 W CA -0.818 56.604 57.345 0.130 0.000 1.334 245 W CB 1.077 30.554 29.460 0.029 0.000 1.215 245 W HN 0.667 nan 8.180 nan 0.000 0.405 246 G N 1.379 110.407 108.800 0.380 0.000 2.699 246 G HA2 -0.173 3.578 3.960 -0.348 0.000 0.686 246 G HA3 -0.173 3.578 3.960 -0.348 0.000 0.686 246 G C 0.783 175.828 174.900 0.243 0.000 1.301 246 G CA -0.242 45.049 45.100 0.319 0.000 0.816 246 G HN 0.705 nan 8.290 nan 0.000 0.595 247 S N -0.787 115.025 115.700 0.187 0.000 2.383 247 S HA -0.155 4.106 4.470 -0.348 0.000 0.227 247 S C 1.977 176.661 174.600 0.140 0.000 1.026 247 S CA 2.134 60.414 58.200 0.135 0.000 0.981 247 S CB -0.382 62.878 63.200 0.101 0.000 0.818 247 S HN 1.389 nan 8.310 nan 0.000 0.472 248 Y N 2.507 122.849 120.300 0.071 0.000 2.145 248 Y HA 0.047 4.389 4.550 -0.347 0.000 0.286 248 Y C 2.675 178.608 175.900 0.055 0.000 1.145 248 Y CA 1.207 59.337 58.100 0.051 0.000 1.148 248 Y CB -0.844 37.641 38.460 0.042 0.000 0.981 248 Y HN 0.347 nan 8.280 nan 0.000 0.507 249 A N 0.015 122.998 122.820 0.271 0.000 1.930 249 A HA -0.226 3.885 4.320 -0.348 0.000 0.217 249 A C 2.064 179.674 177.584 0.042 0.000 1.175 249 A CA 1.820 53.953 52.037 0.159 0.000 0.627 249 A CB -0.699 18.429 19.000 0.215 0.000 0.815 249 A HN 0.664 nan 8.150 nan 0.000 0.443 250 Q N -0.636 119.203 119.800 0.065 0.000 2.124 250 Q HA -0.183 3.948 4.340 -0.348 0.000 0.202 250 Q C 2.167 178.140 176.000 -0.046 0.000 0.977 250 Q CA 1.791 57.608 55.803 0.023 0.000 0.850 250 Q CB -0.168 28.604 28.738 0.057 0.000 0.901 250 Q HN 0.733 nan 8.270 nan 0.000 0.429 251 K N 1.215 121.564 120.400 -0.084 0.000 2.057 251 K HA -0.198 3.913 4.320 -0.348 0.000 0.207 251 K C 2.014 178.507 176.600 -0.178 0.000 1.049 251 K CA 1.333 57.537 56.287 -0.139 0.000 0.931 251 K CB 0.020 32.409 32.500 -0.186 0.000 0.714 251 K HN -0.064 nan 8.250 nan 0.000 0.440 252 K N -0.603 119.659 120.400 -0.230 0.000 2.147 252 K HA -0.075 4.036 4.320 -0.348 0.000 0.205 252 K C 1.512 178.026 176.600 -0.144 0.000 1.049 252 K CA 1.444 57.612 56.287 -0.199 0.000 0.936 252 K CB -0.090 32.296 32.500 -0.190 0.000 0.722 252 K HN 0.325 nan 8.250 nan 0.000 0.446 253 G N -0.024 108.695 108.800 -0.135 0.000 3.233 253 G HA2 -0.066 3.685 3.960 -0.348 0.000 0.227 253 G HA3 -0.066 3.685 3.960 -0.348 0.000 0.227 253 G C 1.065 175.848 174.900 -0.195 0.000 1.175 253 G CA 0.288 45.270 45.100 -0.196 0.000 0.781 253 G HN 0.370 nan 8.290 nan 0.000 0.542 254 S N 0.132 115.747 115.700 -0.143 0.000 2.423 254 S HA 0.124 4.385 4.470 -0.348 0.000 0.231 254 S C 2.148 176.676 174.600 -0.119 0.000 1.014 254 S CA 1.145 59.277 58.200 -0.113 0.000 0.965 254 S CB -0.019 63.128 63.200 -0.089 0.000 0.785 254 S HN 0.417 nan 8.310 nan 0.000 0.495 255 A N 0.439 123.176 122.820 -0.139 0.000 2.308 255 A HA 0.501 4.612 4.320 -0.348 0.000 0.217 255 A C 0.624 178.114 177.584 -0.157 0.000 1.216 255 A CA -0.560 51.403 52.037 -0.124 0.000 0.864 255 A CB -0.476 18.464 19.000 -0.101 0.000 0.902 255 A HN 0.541 nan 8.150 nan 0.000 0.499 256 I N 1.305 121.728 120.570 -0.244 0.000 2.752 256 I HA -0.062 3.899 4.170 -0.348 0.000 0.289 256 I C 0.182 176.209 176.117 -0.151 0.000 1.197 256 I CA 0.013 61.126 61.300 -0.312 0.000 1.432 256 I CB 0.414 38.034 38.000 -0.632 0.000 1.359 256 I HN 0.118 nan 8.210 nan 0.000 0.571 257 D N 5.923 126.290 120.400 -0.054 0.000 2.344 257 D HA 0.043 4.474 4.640 -0.348 0.000 0.253 257 D C 1.040 177.325 176.300 -0.025 0.000 1.255 257 D CA -0.109 53.873 54.000 -0.031 0.000 0.894 257 D CB 0.631 41.418 40.800 -0.022 0.000 1.067 257 D HN 0.262 nan 8.370 nan 0.000 0.492 258 R N 2.509 122.982 120.500 -0.044 0.000 2.285 258 R HA -0.039 4.092 4.340 -0.348 0.000 0.213 258 R C 1.397 177.662 176.300 -0.059 0.000 1.068 258 R CA 0.845 56.923 56.100 -0.036 0.000 1.004 258 R CB 0.152 30.435 30.300 -0.028 0.000 0.873 258 R HN 0.258 nan 8.270 nan 0.000 0.467 259 K N -0.763 119.591 120.400 -0.076 0.000 2.361 259 K HA 0.123 4.234 4.320 -0.348 0.000 0.196 259 K C 1.363 177.867 176.600 -0.159 0.000 1.039 259 K CA 0.774 57.003 56.287 -0.096 0.000 1.001 259 K CB 0.375 32.828 32.500 -0.079 0.000 0.795 259 K HN 0.033 nan 8.250 nan 0.000 0.495 260 R N -1.037 119.336 120.500 -0.211 0.000 2.344 260 R HA 0.186 4.317 4.340 -0.348 0.000 0.209 260 R C 0.014 175.924 176.300 -0.650 0.000 0.886 260 R CA 0.157 56.022 56.100 -0.392 0.000 1.040 260 R CB 0.609 30.672 30.300 -0.395 0.000 1.114 260 R HN 0.145 nan 8.270 nan 0.000 0.547 261 H N -0.428 118.551 119.070 -0.152 0.000 2.928 261 H HA 0.320 4.668 4.556 -0.347 0.000 0.371 261 H C -0.597 174.620 175.328 -0.186 0.000 1.186 261 H CA -0.707 55.262 56.048 -0.131 0.000 1.134 261 H CB 1.513 31.364 29.762 0.149 0.000 1.824 261 H HN 0.025 nan 8.280 nan 0.000 0.554 262 H N 0.811 120.021 119.070 0.233 0.000 2.502 262 H HA 0.327 4.673 4.556 -0.349 0.000 0.327 262 H C -0.273 175.151 175.328 0.160 0.000 1.099 262 H CA -0.458 55.667 56.048 0.128 0.000 1.323 262 H CB 1.682 31.484 29.762 0.067 0.000 1.450 262 H HN 0.103 nan 8.280 nan 0.000 0.502 263 V N 5.230 125.258 119.914 0.190 0.000 2.531 263 V HA 0.286 4.197 4.120 -0.348 0.000 0.301 263 V C -0.032 176.079 176.094 0.029 0.000 1.034 263 V CA -0.664 61.706 62.300 0.117 0.000 0.865 263 V CB 2.063 33.915 31.823 0.048 0.000 0.995 263 V HN 0.508 nan 8.190 nan 0.000 0.424 264 L N 4.813 126.006 121.223 -0.049 0.000 2.346 264 L HA 0.668 4.799 4.340 -0.348 0.000 0.276 264 L C -0.428 176.436 176.870 -0.011 0.000 1.006 264 L CA -0.428 54.292 54.840 -0.201 0.000 0.817 264 L CB 2.080 43.719 42.059 -0.700 0.000 1.272 264 L HN 0.616 nan 8.230 nan 0.000 0.421 265 Q N 1.509 121.403 119.800 0.158 0.000 2.397 265 Q HA 0.722 4.853 4.340 -0.348 0.000 0.275 265 Q C -0.914 175.309 176.000 0.373 0.000 1.090 265 Q CA -0.617 55.367 55.803 0.301 0.000 0.809 265 Q CB 3.287 32.121 28.738 0.160 0.000 1.362 265 Q HN 0.612 nan 8.270 nan 0.000 0.431 266 T N -0.775 113.983 114.554 0.341 0.000 2.661 266 T HA 0.661 4.802 4.350 -0.348 0.000 0.305 266 T C -1.476 173.314 174.700 0.149 0.000 1.441 266 T CA 0.007 62.182 62.100 0.124 0.000 0.999 266 T CB 1.105 69.858 68.868 -0.191 0.000 1.650 266 T HN 0.690 nan 8.240 nan 0.000 0.489 267 A N 1.118 123.980 122.820 0.071 0.000 2.346 267 A HA 0.455 4.566 4.320 -0.348 0.000 0.252 267 A C 0.201 177.849 177.584 0.107 0.000 1.089 267 A CA -0.171 51.925 52.037 0.098 0.000 0.797 267 A CB -0.236 18.791 19.000 0.045 0.000 1.047 267 A HN 0.844 nan 8.150 nan 0.000 0.494 268 H N 1.513 120.589 119.070 0.011 0.000 2.732 268 H HA 0.144 4.505 4.556 -0.324 0.000 0.351 268 H C -1.697 173.399 175.328 -0.387 0.000 1.090 268 H CA -1.127 54.885 56.048 -0.060 0.000 1.431 268 H CB 1.334 31.107 29.762 0.019 0.000 1.447 268 H HN 0.322 nan 8.280 nan 0.000 0.582 269 P HA -0.068 nan 4.420 nan 0.000 0.245 269 P C 0.274 177.238 177.300 -0.560 0.000 1.212 269 P CA 0.103 62.413 63.100 -1.317 0.000 0.774 269 P CB -0.099 30.374 31.700 -2.046 0.000 0.999 270 S N 0.357 116.068 115.700 0.018 0.000 2.566 270 S HA 0.096 4.357 4.470 -0.348 0.000 0.280 270 S C -1.413 173.146 174.600 -0.067 0.000 1.343 270 S CA -0.702 57.537 58.200 0.065 0.000 1.036 270 S CB 0.070 63.350 63.200 0.132 0.000 0.866 270 S HN -0.110 nan 8.310 nan 0.000 0.526 271 P HA -0.087 nan 4.420 nan 0.000 0.217 271 P C 1.226 178.538 177.300 0.021 0.000 1.148 271 P CA 1.147 64.243 63.100 -0.007 0.000 0.828 271 P CB -0.060 31.662 31.700 0.036 0.000 0.783 272 L N -1.350 119.882 121.223 0.015 0.000 2.395 272 L HA -0.041 4.090 4.340 -0.348 0.000 0.218 272 L C 1.865 178.749 176.870 0.025 0.000 1.130 272 L CA 1.542 56.398 54.840 0.026 0.000 0.826 272 L CB -0.520 41.546 42.059 0.012 0.000 0.941 272 L HN 0.139 nan 8.230 nan 0.000 0.451 273 S N -3.271 112.428 115.700 -0.002 0.000 2.604 273 S HA 0.014 4.275 4.470 -0.348 0.000 0.235 273 S C 1.496 176.059 174.600 -0.061 0.000 1.043 273 S CA 0.102 58.301 58.200 -0.001 0.000 0.997 273 S CB 0.196 63.408 63.200 0.021 0.000 0.956 273 S HN 0.047 nan 8.310 nan 0.000 0.535 274 V N 1.183 120.984 119.914 -0.189 0.000 2.392 274 V HA -0.089 3.822 4.120 -0.348 0.000 0.249 274 V C 1.478 177.319 176.094 -0.422 0.000 1.059 274 V CA 1.647 63.658 62.300 -0.481 0.000 1.051 274 V CB -0.675 30.613 31.823 -0.892 0.000 0.658 274 V HN 0.714 nan 8.190 nan 0.000 0.455 275 Y N 0.031 120.281 120.300 -0.084 0.000 2.502 275 Y HA 0.203 4.557 4.550 -0.327 0.000 0.295 275 Y C 2.010 177.928 175.900 0.029 0.000 1.193 275 Y CA 0.180 58.310 58.100 0.049 0.000 1.295 275 Y CB 0.104 38.627 38.460 0.107 0.000 1.059 275 Y HN 0.188 nan 8.280 nan 0.000 0.514 276 R N -0.437 120.126 120.500 0.105 0.000 2.480 276 R HA 0.282 4.413 4.340 -0.348 0.000 0.277 276 R C 1.068 177.392 176.300 0.040 0.000 1.008 276 R CA 0.617 56.762 56.100 0.076 0.000 1.090 276 R CB 0.324 30.661 30.300 0.062 0.000 1.234 276 R HN 0.420 nan 8.270 nan 0.000 0.549 277 G N 0.057 108.867 108.800 0.016 0.000 3.110 277 G HA2 -0.273 3.478 3.960 -0.348 0.000 0.205 277 G HA3 -0.273 3.478 3.960 -0.348 0.000 0.205 277 G C 0.473 175.299 174.900 -0.125 0.000 1.019 277 G CA -0.437 44.647 45.100 -0.026 0.000 0.826 277 G HN 0.273 nan 8.290 nan 0.000 0.481 278 F N 1.742 121.495 119.950 -0.328 0.000 2.102 278 F HA 0.379 4.792 4.527 -0.190 0.000 0.298 278 F C 1.115 176.674 175.800 -0.403 0.000 1.105 278 F CA 0.814 58.499 58.000 -0.525 0.000 1.239 278 F CB -0.111 38.458 39.000 -0.718 0.000 0.991 278 F HN 0.069 nan 8.300 nan 0.000 0.474 279 F N 0.849 120.672 119.950 -0.211 0.000 2.541 279 F HA 0.290 4.617 4.527 -0.334 0.000 0.378 279 F C 1.403 177.061 175.800 -0.238 0.000 1.068 279 F CA 0.335 58.174 58.000 -0.269 0.000 1.199 279 F CB 0.307 39.122 39.000 -0.309 0.000 1.091 279 F HN 0.312 nan 8.300 nan 0.000 0.555 280 G N 1.344 110.112 108.800 -0.053 0.000 2.175 280 G HA2 -0.370 3.381 3.960 -0.348 0.000 0.244 280 G HA3 -0.370 3.381 3.960 -0.348 0.000 0.244 280 G C 1.048 175.838 174.900 -0.183 0.000 0.982 280 G CA 0.128 45.172 45.100 -0.093 0.000 0.641 280 G HN 0.938 nan 8.290 nan 0.000 0.527 281 C N 0.015 119.091 119.300 -0.374 0.000 2.432 281 C HA 0.372 4.623 4.460 -0.348 0.000 0.280 281 C C 1.899 176.726 174.990 -0.273 0.000 1.353 281 C CA 1.084 59.840 59.018 -0.436 0.000 1.766 281 C CB -0.874 26.299 27.740 -0.945 0.000 1.924 281 C HN 0.804 nan 8.230 nan 0.000 0.509 282 R N -0.305 120.021 120.500 -0.290 0.000 3.516 282 R HA -0.209 3.922 4.340 -0.348 0.000 0.271 282 R C 0.377 176.597 176.300 -0.133 0.000 1.098 282 R CA 0.823 56.831 56.100 -0.153 0.000 0.732 282 R CB -2.412 27.843 30.300 -0.075 0.000 1.152 282 R HN 0.692 nan 8.270 nan 0.000 0.455 283 H N -0.732 118.020 119.070 -0.531 0.000 2.457 283 H HA -0.042 4.308 4.556 -0.343 0.000 0.294 283 H C 1.593 176.547 175.328 -0.624 0.000 1.064 283 H CA 1.610 57.316 56.048 -0.570 0.000 1.330 283 H CB -0.104 29.258 29.762 -0.666 0.000 1.395 283 H HN 0.345 nan 8.280 nan 0.000 0.541 284 F N 0.148 119.931 119.950 -0.279 0.000 2.128 284 F HA -0.145 4.154 4.527 -0.380 0.000 0.295 284 F C 2.768 178.501 175.800 -0.110 0.000 1.100 284 F CA 1.051 58.709 58.000 -0.571 0.000 1.260 284 F CB -0.601 37.661 39.000 -1.229 0.000 1.009 284 F HN 0.123 nan 8.300 nan 0.000 0.476 285 S N 0.444 116.186 115.700 0.069 0.000 2.368 285 S HA -0.181 4.080 4.470 -0.348 0.000 0.224 285 S C 1.856 176.493 174.600 0.062 0.000 1.029 285 S CA 1.019 59.280 58.200 0.101 0.000 0.988 285 S CB -0.603 62.632 63.200 0.058 0.000 0.838 285 S HN 0.341 nan 8.310 nan 0.000 0.462 286 K N 0.825 121.224 120.400 -0.003 0.000 2.063 286 K HA -0.050 4.061 4.320 -0.348 0.000 0.208 286 K C 2.411 178.986 176.600 -0.041 0.000 1.048 286 K CA 1.733 57.996 56.287 -0.039 0.000 0.928 286 K CB -0.704 31.749 32.500 -0.079 0.000 0.713 286 K HN 0.395 nan 8.250 nan 0.000 0.442 287 T N 1.448 115.999 114.554 -0.005 0.000 2.684 287 T HA -0.130 4.011 4.350 -0.348 0.000 0.267 287 T C 1.560 176.294 174.700 0.058 0.000 1.036 287 T CA 1.500 63.626 62.100 0.043 0.000 1.148 287 T CB -0.266 68.728 68.868 0.210 0.000 0.863 287 T HN 0.208 nan 8.240 nan 0.000 0.436 288 N N 0.777 119.559 118.700 0.137 0.000 2.244 288 N HA -0.054 4.477 4.740 -0.348 0.000 0.183 288 N C 1.948 177.468 175.510 0.017 0.000 1.016 288 N CA 0.719 53.821 53.050 0.087 0.000 0.866 288 N CB -0.234 38.342 38.487 0.147 0.000 0.980 288 N HN 0.391 nan 8.380 nan 0.000 0.430 289 E N 0.905 121.106 120.200 0.001 0.000 2.077 289 E HA -0.064 4.077 4.350 -0.348 0.000 0.193 289 E C 2.205 178.747 176.600 -0.096 0.000 0.989 289 E CA 0.446 56.826 56.400 -0.034 0.000 0.800 289 E CB -0.258 29.423 29.700 -0.031 0.000 0.746 289 E HN 0.376 nan 8.360 nan 0.000 0.452 290 L N 0.464 121.583 121.223 -0.173 0.000 2.083 290 L HA -0.160 3.971 4.340 -0.348 0.000 0.209 290 L C 2.589 179.287 176.870 -0.288 0.000 1.083 290 L CA 0.698 55.298 54.840 -0.400 0.000 0.752 290 L CB -0.416 41.276 42.059 -0.611 0.000 0.899 290 L HN 0.095 nan 8.230 nan 0.000 0.433 291 L N -0.759 120.391 121.223 -0.122 0.000 2.131 291 L HA -0.217 3.914 4.340 -0.348 0.000 0.210 291 L C 2.855 179.717 176.870 -0.014 0.000 1.092 291 L CA 0.900 55.720 54.840 -0.034 0.000 0.759 291 L CB -0.541 41.506 42.059 -0.021 0.000 0.903 291 L HN 0.373 nan 8.230 nan 0.000 0.435 292 Q N 0.490 120.275 119.800 -0.026 0.000 2.096 292 Q HA -0.237 3.894 4.340 -0.348 0.000 0.204 292 Q C 2.140 178.143 176.000 0.003 0.000 0.982 292 Q CA 1.560 57.358 55.803 -0.009 0.000 0.850 292 Q CB -0.304 28.428 28.738 -0.011 0.000 0.901 292 Q HN 0.538 nan 8.270 nan 0.000 0.422 293 K N 0.389 120.786 120.400 -0.004 0.000 2.209 293 K HA -0.016 4.095 4.320 -0.348 0.000 0.204 293 K C 2.029 178.685 176.600 0.094 0.000 1.048 293 K CA 1.042 57.354 56.287 0.042 0.000 0.940 293 K CB 0.040 32.572 32.500 0.053 0.000 0.729 293 K HN -0.007 nan 8.250 nan 0.000 0.451 294 S N -0.205 115.570 115.700 0.125 0.000 2.607 294 S HA 0.051 4.311 4.470 -0.348 0.000 0.224 294 S C 1.073 175.705 174.600 0.053 0.000 0.969 294 S CA 0.670 58.943 58.200 0.122 0.000 0.927 294 S CB 0.355 63.654 63.200 0.166 0.000 0.772 294 S HN 0.599 nan 8.310 nan 0.000 0.533 295 G N 1.764 110.585 108.800 0.035 0.000 2.160 295 G HA2 -0.249 3.502 3.960 -0.348 0.000 0.244 295 G HA3 -0.249 3.502 3.960 -0.348 0.000 0.244 295 G C -0.227 174.681 174.900 0.014 0.000 1.022 295 G CA -0.003 45.108 45.100 0.019 0.000 0.741 295 G HN 0.469 nan 8.290 nan 0.000 0.508 296 K N -0.060 120.349 120.400 0.014 0.000 2.259 296 K HA 0.522 4.633 4.320 -0.348 0.000 0.249 296 K C 0.160 176.757 176.600 -0.004 0.000 0.942 296 K CA -1.121 55.170 56.287 0.006 0.000 0.816 296 K CB 1.501 34.007 32.500 0.010 0.000 1.155 296 K HN -0.066 nan 8.250 nan 0.000 0.428 297 K N 2.615 123.010 120.400 -0.010 0.000 2.355 297 K HA 0.174 4.285 4.320 -0.348 0.000 0.270 297 K C -2.164 174.413 176.600 -0.039 0.000 1.003 297 K CA -1.497 54.779 56.287 -0.018 0.000 0.957 297 K CB 0.149 32.641 32.500 -0.015 0.000 0.939 297 K HN 0.465 nan 8.250 nan 0.000 0.482 298 P HA 0.160 nan 4.420 nan 0.000 0.274 298 P C -0.069 177.136 177.300 -0.159 0.000 1.246 298 P CA -0.478 62.578 63.100 -0.073 0.000 0.795 298 P CB 0.528 32.211 31.700 -0.029 0.000 1.006 299 I N 1.590 121.973 120.570 -0.313 0.000 2.496 299 I HA 0.055 4.016 4.170 -0.348 0.000 0.285 299 I C 0.863 176.666 176.117 -0.524 0.000 1.080 299 I CA 0.134 61.083 61.300 -0.586 0.000 1.404 299 I CB -0.546 36.675 38.000 -1.298 0.000 1.403 299 I HN 0.331 nan 8.210 nan 0.000 0.539 300 D N 5.991 126.211 120.400 -0.300 0.000 2.441 300 D HA 0.080 4.511 4.640 -0.348 0.000 0.221 300 D C 0.698 176.991 176.300 -0.010 0.000 1.156 300 D CA -0.290 53.655 54.000 -0.091 0.000 0.896 300 D CB 0.297 41.105 40.800 0.013 0.000 1.028 300 D HN 0.374 nan 8.370 nan 0.000 0.509 301 W N 3.121 124.522 121.300 0.167 0.000 2.465 301 W HA -0.059 4.398 4.660 -0.338 0.000 0.268 301 W C 2.246 179.163 176.519 0.663 0.000 1.242 301 W CA 0.324 57.825 57.345 0.260 0.000 1.248 301 W CB 0.116 29.612 29.460 0.060 0.000 1.118 301 W HN 0.466 nan 8.180 nan 0.000 0.587 302 K N 1.155 121.914 120.400 0.598 0.000 2.426 302 K HA -0.032 4.079 4.320 -0.348 0.000 0.193 302 K C 0.582 177.303 176.600 0.201 0.000 1.028 302 K CA 0.491 56.953 56.287 0.291 0.000 1.047 302 K CB -0.240 32.270 32.500 0.018 0.000 0.821 302 K HN 0.052 nan 8.250 nan 0.000 0.513 303 E N 2.120 122.480 120.200 0.266 0.000 1.775 303 E HA 0.129 4.270 4.350 -0.348 0.000 0.266 303 E C -0.975 175.763 176.600 0.231 0.000 1.191 303 E CA -0.165 56.350 56.400 0.191 0.000 1.048 303 E CB 0.034 29.824 29.700 0.150 0.000 1.081 303 E HN 0.314 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.315 121.223 0.153 0.000 2.949 304 L HA 0.000 4.131 4.340 -0.348 0.000 0.249 304 L CA 0.000 54.913 54.840 0.122 0.000 0.813 304 L CB 0.000 42.060 42.059 0.002 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502