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 1cqr_1_B DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.819 175.800 0.032 0.000 0.967 83 F CA 0.000 58.024 58.000 0.039 0.000 1.383 83 F CB 0.000 39.027 39.000 0.045 0.000 1.145 84 R N 0.770 121.391 120.500 0.202 0.000 2.808 84 R HA 0.810 5.151 4.340 0.001 0.000 0.272 84 R C -0.925 175.500 176.300 0.208 0.000 0.995 84 R CA -0.735 55.429 56.100 0.107 0.000 0.917 84 R CB 2.727 33.088 30.300 0.101 0.000 1.217 84 R HN 0.954 nan 8.270 nan 0.000 0.471 85 T N -1.503 113.142 114.554 0.151 0.000 2.870 85 T HA 0.553 4.903 4.350 0.001 0.000 0.277 85 T C -0.166 174.529 174.700 -0.009 0.000 1.000 85 T CA -0.634 61.544 62.100 0.131 0.000 0.982 85 T CB 0.585 69.541 68.868 0.147 0.000 1.249 85 T HN 0.181 nan 8.240 nan 0.000 0.589 86 F N 1.329 121.271 119.950 -0.013 0.000 2.377 86 F HA 0.459 4.987 4.527 0.001 0.000 0.328 86 F C -2.053 173.667 175.800 -0.134 0.000 1.094 86 F CA -2.331 55.576 58.000 -0.155 0.000 1.093 86 F CB 0.349 39.246 39.000 -0.172 0.000 1.214 86 F HN 0.311 nan 8.300 nan 0.000 0.518 87 P HA 0.080 nan 4.420 nan 0.000 0.258 87 P C 0.530 177.827 177.300 -0.006 0.000 1.172 87 P CA 1.323 64.410 63.100 -0.021 0.000 0.762 87 P CB 0.097 31.768 31.700 -0.049 0.000 0.764 88 G N 3.836 112.629 108.800 -0.011 0.000 2.176 88 G HA2 -0.312 3.648 3.960 0.001 0.000 0.253 88 G HA3 -0.312 3.648 3.960 0.001 0.000 0.253 88 G C 0.481 175.371 174.900 -0.017 0.000 0.979 88 G CA -0.145 44.944 45.100 -0.019 0.000 0.641 88 G HN 0.613 nan 8.290 nan 0.000 0.530 89 I N 0.462 121.035 120.570 0.006 0.000 7.063 89 I HA -0.159 4.011 4.170 0.001 0.000 0.126 89 I C -1.246 174.847 176.117 -0.040 0.000 1.739 89 I CA 0.418 61.722 61.300 0.007 0.000 2.259 89 I CB -1.255 36.744 38.000 -0.002 0.000 3.408 89 I HN 0.322 nan 8.210 nan 0.000 0.232 90 P HA 0.197 nan 4.420 nan 0.000 0.267 90 P C -0.469 176.732 177.300 -0.166 0.000 1.205 90 P CA 0.273 63.282 63.100 -0.151 0.000 0.765 90 P CB 1.010 32.575 31.700 -0.225 0.000 0.828 91 K N 1.752 122.042 120.400 -0.183 0.000 2.533 91 K HA 0.431 4.752 4.320 0.001 0.000 0.272 91 K C -1.178 175.368 176.600 -0.091 0.000 0.985 91 K CA -1.097 55.120 56.287 -0.116 0.000 0.876 91 K CB 0.880 33.310 32.500 -0.118 0.000 1.452 91 K HN 0.196 nan 8.250 nan 0.000 0.439 92 W N 1.251 122.693 121.300 0.237 0.000 2.170 92 W HA 0.287 4.948 4.660 0.001 0.000 0.336 92 W C 0.825 177.437 176.519 0.154 0.000 1.283 92 W CA -0.497 56.935 57.345 0.145 0.000 1.224 92 W CB 0.716 30.218 29.460 0.070 0.000 1.132 92 W HN 0.483 nan 8.180 nan 0.000 0.571 93 R N 1.816 122.501 120.500 0.308 0.000 2.586 93 R HA 0.177 4.517 4.340 0.001 0.000 0.306 93 R C -0.518 175.883 176.300 0.168 0.000 1.079 93 R CA -0.077 56.137 56.100 0.190 0.000 1.083 93 R CB -0.027 30.343 30.300 0.117 0.000 1.306 93 R HN 0.293 nan 8.270 nan 0.000 0.567 94 K N -1.122 119.387 120.400 0.182 0.000 2.469 94 K HA 0.243 4.564 4.320 0.001 0.000 0.254 94 K C 0.390 176.992 176.600 0.005 0.000 0.939 94 K CA -0.556 55.778 56.287 0.079 0.000 0.812 94 K CB 2.071 34.593 32.500 0.037 0.000 1.301 94 K HN -0.123 nan 8.250 nan 0.000 0.433 95 T N -2.443 112.091 114.554 -0.034 0.000 3.037 95 T HA -0.003 4.348 4.350 0.001 0.000 0.252 95 T C 0.404 174.976 174.700 -0.214 0.000 1.073 95 T CA 0.457 62.487 62.100 -0.116 0.000 1.091 95 T CB -0.102 68.737 68.868 -0.048 0.000 0.935 95 T HN 0.511 nan 8.240 nan 0.000 0.488 96 H N 0.740 119.663 119.070 -0.245 0.000 2.511 96 H HA 0.615 5.172 4.556 0.001 0.000 0.328 96 H C -1.355 173.790 175.328 -0.305 0.000 1.044 96 H CA -0.818 55.060 56.048 -0.282 0.000 1.212 96 H CB 0.729 30.395 29.762 -0.160 0.000 1.428 96 H HN 0.163 nan 8.280 nan 0.000 0.483 97 L N 3.925 124.667 121.223 -0.800 0.000 2.342 97 L HA 0.352 4.693 4.340 0.001 0.000 0.271 97 L C 0.512 177.144 176.870 -0.396 0.000 1.008 97 L CA -0.925 53.564 54.840 -0.585 0.000 0.818 97 L CB 2.220 43.874 42.059 -0.676 0.000 1.296 97 L HN 0.650 nan 8.230 nan 0.000 0.427 98 T N -1.647 112.784 114.554 -0.206 0.000 2.925 98 T HA 0.658 5.008 4.350 0.001 0.000 0.285 98 T C -0.732 173.997 174.700 0.050 0.000 1.021 98 T CA -0.603 61.462 62.100 -0.057 0.000 1.042 98 T CB 1.506 70.340 68.868 -0.057 0.000 1.037 98 T HN 0.504 nan 8.240 nan 0.000 0.481 99 Y N -0.668 119.576 120.300 -0.094 0.000 2.576 99 Y HA 0.841 5.392 4.550 0.001 0.000 0.346 99 Y C -0.518 175.311 175.900 -0.118 0.000 1.018 99 Y CA -1.599 56.439 58.100 -0.103 0.000 1.050 99 Y CB 1.823 40.210 38.460 -0.123 0.000 1.280 99 Y HN 0.947 nan 8.280 nan 0.000 0.474 100 R N 2.586 123.041 120.500 -0.076 0.000 2.651 100 R HA 0.598 4.939 4.340 0.001 0.000 0.278 100 R C -2.091 174.178 176.300 -0.051 0.000 1.010 100 R CA -0.785 55.198 56.100 -0.195 0.000 0.896 100 R CB 1.783 32.000 30.300 -0.138 0.000 1.211 100 R HN 0.961 nan 8.270 nan 0.000 0.456 101 I N 5.724 126.244 120.570 -0.083 0.000 2.297 101 I HA 0.097 4.268 4.170 0.001 0.000 0.291 101 I C 1.478 177.535 176.117 -0.100 0.000 1.033 101 I CA -0.378 60.865 61.300 -0.094 0.000 1.253 101 I CB 1.830 39.743 38.000 -0.146 0.000 1.396 101 I HN 0.585 nan 8.210 nan 0.000 0.476 102 V N 4.791 124.671 119.914 -0.057 0.000 3.129 102 V HA 0.094 4.215 4.120 0.001 0.000 0.259 102 V C 0.353 176.455 176.094 0.013 0.000 1.116 102 V CA 1.310 63.610 62.300 0.000 0.000 1.127 102 V CB -0.695 31.147 31.823 0.032 0.000 0.742 102 V HN 0.953 nan 8.190 nan 0.000 0.474 103 N N -1.837 116.833 118.700 -0.051 0.000 3.106 103 N HA 0.406 5.146 4.740 0.001 0.000 0.253 103 N C -1.654 173.761 175.510 -0.158 0.000 1.506 103 N CA -0.830 52.233 53.050 0.023 0.000 0.876 103 N CB 0.853 39.413 38.487 0.122 0.000 1.452 103 N HN 0.113 nan 8.380 nan 0.000 0.542 104 Y N -1.336 119.026 120.300 0.103 0.000 2.512 104 Y HA 0.575 5.125 4.550 0.001 0.000 0.348 104 Y C 0.552 176.231 175.900 -0.368 0.000 0.990 104 Y CA -0.823 57.223 58.100 -0.090 0.000 1.033 104 Y CB 2.420 40.841 38.460 -0.066 0.000 1.259 104 Y HN 0.665 nan 8.280 nan 0.000 0.461 105 T N 2.716 116.820 114.554 -0.750 0.000 2.898 105 T HA 0.152 4.503 4.350 0.001 0.000 0.301 105 T C -1.699 172.869 174.700 -0.220 0.000 1.049 105 T CA -1.535 60.167 62.100 -0.663 0.000 1.095 105 T CB 0.705 68.969 68.868 -1.007 0.000 0.976 105 T HN 0.447 nan 8.240 nan 0.000 0.539 106 P HA -0.009 nan 4.420 nan 0.000 0.220 106 P C 0.713 177.991 177.300 -0.037 0.000 1.148 106 P CA 0.732 63.805 63.100 -0.045 0.000 0.803 106 P CB 0.134 31.825 31.700 -0.014 0.000 0.782 107 D N -1.058 119.322 120.400 -0.033 0.000 2.224 107 D HA 0.015 4.655 4.640 0.001 0.000 0.205 107 D C 0.787 177.091 176.300 0.007 0.000 0.965 107 D CA 0.928 54.932 54.000 0.008 0.000 0.852 107 D CB 0.017 40.864 40.800 0.078 0.000 0.947 107 D HN 0.225 nan 8.370 nan 0.000 0.494 108 L N 0.401 121.615 121.223 -0.016 0.000 2.393 108 L HA 0.375 4.716 4.340 0.001 0.000 0.260 108 L C -2.347 174.512 176.870 -0.020 0.000 1.002 108 L CA -2.143 52.696 54.840 -0.001 0.000 0.818 108 L CB 2.627 44.701 42.059 0.024 0.000 1.369 108 L HN -0.260 nan 8.230 nan 0.000 0.412 109 P HA 0.073 nan 4.420 nan 0.000 0.269 109 P C -0.181 177.091 177.300 -0.046 0.000 1.215 109 P CA -0.219 62.857 63.100 -0.040 0.000 0.780 109 P CB 0.860 32.542 31.700 -0.030 0.000 0.898 110 K N 1.287 121.607 120.400 -0.134 0.000 2.103 110 K HA -0.219 4.101 4.320 0.001 0.000 0.207 110 K C 1.581 178.156 176.600 -0.041 0.000 1.048 110 K CA 2.389 58.533 56.287 -0.239 0.000 0.930 110 K CB -0.417 31.751 32.500 -0.553 0.000 0.716 110 K HN 0.649 nan 8.250 nan 0.000 0.444 111 D N 0.479 120.862 120.400 -0.029 0.000 2.123 111 D HA -0.187 4.454 4.640 0.001 0.000 0.196 111 D C 1.749 178.078 176.300 0.048 0.000 0.992 111 D CA 1.418 55.430 54.000 0.020 0.000 0.833 111 D CB -0.100 40.702 40.800 0.004 0.000 0.954 111 D HN 0.132 nan 8.370 nan 0.000 0.455 112 A N 0.328 123.171 122.820 0.038 0.000 1.968 112 A HA 0.011 4.331 4.320 0.001 0.000 0.217 112 A C 2.454 180.080 177.584 0.071 0.000 1.169 112 A CA 1.261 53.324 52.037 0.044 0.000 0.638 112 A CB -0.704 18.316 19.000 0.034 0.000 0.812 112 A HN 0.228 nan 8.150 nan 0.000 0.446 113 V N 0.729 120.709 119.914 0.110 0.000 2.270 113 V HA -0.217 3.904 4.120 0.001 0.000 0.245 113 V C 2.142 178.321 176.094 0.142 0.000 1.043 113 V CA 2.234 64.621 62.300 0.144 0.000 1.014 113 V CB -0.853 31.138 31.823 0.279 0.000 0.645 113 V HN 0.485 nan 8.190 nan 0.000 0.447 114 D N 0.242 120.760 120.400 0.197 0.000 2.123 114 D HA -0.134 4.506 4.640 0.001 0.000 0.196 114 D C 2.409 178.773 176.300 0.108 0.000 0.992 114 D CA 1.740 55.843 54.000 0.173 0.000 0.833 114 D CB -0.333 40.586 40.800 0.197 0.000 0.954 114 D HN 0.372 nan 8.370 nan 0.000 0.455 115 S N 0.213 115.962 115.700 0.081 0.000 2.387 115 S HA -0.051 4.420 4.470 0.001 0.000 0.226 115 S C 2.094 176.717 174.600 0.039 0.000 1.026 115 S CA 0.895 59.124 58.200 0.049 0.000 0.972 115 S CB -0.166 63.053 63.200 0.031 0.000 0.814 115 S HN 0.374 nan 8.310 nan 0.000 0.477 116 A N 1.169 124.019 122.820 0.051 0.000 1.902 116 A HA -0.038 4.283 4.320 0.001 0.000 0.217 116 A C 2.307 179.936 177.584 0.075 0.000 1.181 116 A CA 1.417 53.507 52.037 0.087 0.000 0.623 116 A CB -0.830 18.218 19.000 0.079 0.000 0.818 116 A HN 0.343 nan 8.150 nan 0.000 0.443 117 V N 0.012 119.917 119.914 -0.015 0.000 2.358 117 V HA -0.240 3.881 4.120 0.001 0.000 0.246 117 V C 2.416 178.419 176.094 -0.152 0.000 1.047 117 V CA 2.106 64.339 62.300 -0.112 0.000 1.035 117 V CB -0.796 30.951 31.823 -0.128 0.000 0.658 117 V HN 0.601 nan 8.190 nan 0.000 0.452 118 E N 0.050 120.208 120.200 -0.070 0.000 2.058 118 E HA -0.243 4.108 4.350 0.001 0.000 0.194 118 E C 2.330 178.917 176.600 -0.022 0.000 0.997 118 E CA 1.230 57.597 56.400 -0.054 0.000 0.801 118 E CB -0.095 29.623 29.700 0.030 0.000 0.746 118 E HN 0.450 nan 8.360 nan 0.000 0.450 119 K N 0.379 120.800 120.400 0.035 0.000 2.057 119 K HA -0.087 4.234 4.320 0.001 0.000 0.207 119 K C 2.067 178.818 176.600 0.252 0.000 1.049 119 K CA 1.119 57.454 56.287 0.080 0.000 0.931 119 K CB -0.685 31.784 32.500 -0.051 0.000 0.714 119 K HN 0.094 nan 8.250 nan 0.000 0.440 120 A N 1.540 124.527 122.820 0.278 0.000 1.908 120 A HA -0.135 4.185 4.320 0.001 0.000 0.218 120 A C 2.381 179.967 177.584 0.003 0.000 1.181 120 A CA 1.410 53.502 52.037 0.092 0.000 0.627 120 A CB -0.699 18.273 19.000 -0.046 0.000 0.818 120 A HN 0.201 nan 8.150 nan 0.000 0.445 121 L N -1.276 119.857 121.223 -0.151 0.000 2.072 121 L HA -0.140 4.201 4.340 0.001 0.000 0.205 121 L C 2.534 179.379 176.870 -0.042 0.000 1.079 121 L CA 1.619 56.259 54.840 -0.333 0.000 0.752 121 L CB -0.396 41.190 42.059 -0.788 0.000 0.906 121 L HN 0.288 nan 8.230 nan 0.000 0.436 122 K N 0.329 120.735 120.400 0.010 0.000 2.074 122 K HA -0.186 4.135 4.320 0.001 0.000 0.209 122 K C 1.929 178.575 176.600 0.076 0.000 1.048 122 K CA 1.496 57.830 56.287 0.078 0.000 0.926 122 K CB -0.550 31.986 32.500 0.059 0.000 0.713 122 K HN 0.004 nan 8.250 nan 0.000 0.444 123 V N -0.503 119.432 119.914 0.034 0.000 2.278 123 V HA -0.288 3.833 4.120 0.001 0.000 0.251 123 V C 1.821 177.791 176.094 -0.207 0.000 1.062 123 V CA 2.306 64.540 62.300 -0.110 0.000 1.038 123 V CB -0.477 31.225 31.823 -0.201 0.000 0.646 123 V HN 0.476 nan 8.190 nan 0.000 0.447 124 W N -0.569 120.795 121.300 0.106 0.000 2.494 124 W HA 0.029 4.690 4.660 0.001 0.000 0.286 124 W C 2.478 179.086 176.519 0.148 0.000 1.218 124 W CA 0.482 57.900 57.345 0.123 0.000 1.313 124 W CB -0.170 29.367 29.460 0.128 0.000 1.105 124 W HN 0.158 nan 8.180 nan 0.000 0.561 125 E N 0.697 121.132 120.200 0.393 0.000 2.130 125 E HA -0.281 4.069 4.350 0.001 0.000 0.196 125 E C 1.780 178.472 176.600 0.154 0.000 0.998 125 E CA 1.437 57.996 56.400 0.265 0.000 0.806 125 E CB -0.201 29.648 29.700 0.248 0.000 0.738 125 E HN 0.407 nan 8.360 nan 0.000 0.459 126 E N 0.110 120.384 120.200 0.124 0.000 2.204 126 E HA -0.144 4.207 4.350 0.001 0.000 0.195 126 E C 1.524 178.164 176.600 0.067 0.000 0.990 126 E CA 1.278 57.721 56.400 0.072 0.000 0.821 126 E CB 0.328 30.050 29.700 0.037 0.000 0.750 126 E HN 0.192 nan 8.360 nan 0.000 0.477 127 V N -2.064 117.909 119.914 0.097 0.000 3.176 127 V HA 0.275 4.395 4.120 0.001 0.000 0.332 127 V C 0.167 176.337 176.094 0.126 0.000 1.414 127 V CA 0.147 62.503 62.300 0.093 0.000 1.133 127 V CB 0.091 31.962 31.823 0.081 0.000 1.088 127 V HN 0.120 nan 8.190 nan 0.000 0.473 128 T N -3.426 111.206 114.554 0.129 0.000 2.778 128 T HA 0.568 4.918 4.350 0.001 0.000 0.293 128 T C -2.695 172.044 174.700 0.065 0.000 1.144 128 T CA -0.906 61.269 62.100 0.125 0.000 1.010 128 T CB 1.746 70.714 68.868 0.166 0.000 1.325 128 T HN -0.023 nan 8.240 nan 0.000 0.515 129 P HA 0.234 nan 4.420 nan 0.000 0.249 129 P C -0.034 177.214 177.300 -0.087 0.000 1.229 129 P CA -0.201 62.898 63.100 -0.001 0.000 0.788 129 P CB -0.021 31.694 31.700 0.024 0.000 1.072 130 L N 1.496 122.613 121.223 -0.176 0.000 2.453 130 L HA 0.188 4.528 4.340 0.001 0.000 0.272 130 L C 1.090 177.705 176.870 -0.425 0.000 1.182 130 L CA 0.881 55.469 54.840 -0.419 0.000 0.858 130 L CB -0.115 41.591 42.059 -0.589 0.000 1.120 130 L HN 0.021 nan 8.230 nan 0.000 0.474 131 T N 0.241 114.472 114.554 -0.538 0.000 2.908 131 T HA 0.791 5.141 4.350 0.001 0.000 0.290 131 T C -0.597 173.647 174.700 -0.761 0.000 1.034 131 T CA -0.651 61.235 62.100 -0.356 0.000 1.010 131 T CB 1.524 70.402 68.868 0.017 0.000 1.068 131 T HN 0.122 nan 8.240 nan 0.000 0.481 132 F N 0.814 120.662 119.950 -0.170 0.000 2.581 132 F HA 0.656 5.184 4.527 0.001 0.000 0.311 132 F C 0.203 176.007 175.800 0.008 0.000 1.113 132 F CA -0.725 57.148 58.000 -0.211 0.000 0.935 132 F CB 2.632 41.579 39.000 -0.089 0.000 1.232 132 F HN 0.894 nan 8.300 nan 0.000 0.445 133 S N 1.640 117.453 115.700 0.187 0.000 2.564 133 S HA 0.673 5.143 4.470 0.001 0.000 0.274 133 S C -1.125 173.412 174.600 -0.106 0.000 1.124 133 S CA -1.162 57.152 58.200 0.189 0.000 0.869 133 S CB 2.396 65.742 63.200 0.242 0.000 1.105 133 S HN 0.751 nan 8.310 nan 0.000 0.472 134 R N 0.985 121.271 120.500 -0.357 0.000 2.410 134 R HA 0.609 4.950 4.340 0.001 0.000 0.288 134 R C -1.135 174.810 176.300 -0.592 0.000 1.051 134 R CA -0.573 54.975 56.100 -0.920 0.000 1.021 134 R CB 0.423 30.178 30.300 -0.909 0.000 1.032 134 R HN 0.736 nan 8.270 nan 0.000 0.481 135 L N 4.108 124.947 121.223 -0.639 0.000 2.334 135 L HA 0.343 4.683 4.340 0.001 0.000 0.273 135 L C -0.412 176.138 176.870 -0.533 0.000 1.013 135 L CA -0.643 53.973 54.840 -0.373 0.000 0.816 135 L CB 1.813 43.761 42.059 -0.185 0.000 1.278 135 L HN 0.817 nan 8.230 nan 0.000 0.431 136 Y N -0.304 119.959 120.300 -0.061 0.000 2.444 136 Y HA 0.159 4.710 4.550 0.001 0.000 0.249 136 Y C 0.406 176.302 175.900 -0.006 0.000 1.134 136 Y CA -0.507 57.578 58.100 -0.026 0.000 1.261 136 Y CB 0.749 39.203 38.460 -0.009 0.000 1.143 136 Y HN 0.523 nan 8.280 nan 0.000 0.523 137 E N -0.956 119.303 120.200 0.099 0.000 2.392 137 E HA 0.589 4.939 4.350 0.001 0.000 0.279 137 E C -0.120 176.500 176.600 0.033 0.000 0.964 137 E CA -0.792 55.650 56.400 0.069 0.000 0.777 137 E CB 2.245 31.992 29.700 0.078 0.000 1.249 137 E HN 0.091 nan 8.360 nan 0.000 0.449 138 G N 1.108 109.923 108.800 0.025 0.000 2.685 138 G HA2 -0.189 3.772 3.960 0.001 0.000 0.387 138 G HA3 -0.189 3.772 3.960 0.001 0.000 0.387 138 G C -0.977 173.927 174.900 0.007 0.000 1.324 138 G CA -0.253 44.856 45.100 0.016 0.000 0.878 138 G HN 0.748 nan 8.290 nan 0.000 0.527 139 E N 0.339 120.544 120.200 0.008 0.000 2.115 139 E HA 0.578 4.929 4.350 0.001 0.000 0.282 139 E C 0.587 177.188 176.600 0.002 0.000 0.987 139 E CA 0.024 56.429 56.400 0.010 0.000 0.797 139 E CB 0.851 30.560 29.700 0.015 0.000 1.086 139 E HN 1.077 nan 8.360 nan 0.000 0.397 140 A N 4.074 126.890 122.820 -0.006 0.000 2.256 140 A HA 0.228 4.548 4.320 0.001 0.000 0.318 140 A C 0.617 178.199 177.584 -0.003 0.000 1.103 140 A CA -0.516 51.507 52.037 -0.022 0.000 0.860 140 A CB 0.683 19.653 19.000 -0.049 0.000 1.182 140 A HN 0.780 nan 8.150 nan 0.000 0.501 141 D N -0.119 120.252 120.400 -0.048 0.000 2.097 141 D HA -0.054 4.586 4.640 0.001 0.000 0.195 141 D C 0.285 176.609 176.300 0.041 0.000 0.989 141 D CA 1.657 55.618 54.000 -0.065 0.000 0.827 141 D CB -0.081 40.446 40.800 -0.455 0.000 0.966 141 D HN 0.482 nan 8.370 nan 0.000 0.456 142 I N 1.990 122.563 120.570 0.006 0.000 2.330 142 I HA 0.118 4.288 4.170 0.001 0.000 0.286 142 I C -0.108 176.060 176.117 0.086 0.000 1.025 142 I CA -0.351 60.992 61.300 0.073 0.000 1.197 142 I CB 1.031 39.055 38.000 0.041 0.000 1.358 142 I HN -0.276 nan 8.210 nan 0.000 0.467 143 M N 7.234 126.888 119.600 0.090 0.000 2.209 143 M HA 0.497 4.978 4.480 0.001 0.000 0.355 143 M C -0.442 175.928 176.300 0.116 0.000 1.171 143 M CA -0.307 55.046 55.300 0.088 0.000 1.069 143 M CB 1.592 34.246 32.600 0.090 0.000 1.622 143 M HN 0.405 nan 8.290 nan 0.000 0.459 144 I N 2.781 123.409 120.570 0.096 0.000 2.389 144 I HA 0.418 4.589 4.170 0.001 0.000 0.288 144 I C -0.024 176.114 176.117 0.036 0.000 0.999 144 I CA -0.201 61.154 61.300 0.092 0.000 1.129 144 I CB 1.728 39.762 38.000 0.055 0.000 1.288 144 I HN 0.786 nan 8.210 nan 0.000 0.444 145 S N 4.872 120.608 115.700 0.060 0.000 2.638 145 S HA 0.689 5.160 4.470 0.001 0.000 0.274 145 S C -1.041 173.489 174.600 -0.117 0.000 1.157 145 S CA -0.838 57.359 58.200 -0.005 0.000 0.826 145 S CB 1.740 64.978 63.200 0.063 0.000 1.139 145 S HN 0.259 nan 8.310 nan 0.000 0.474 146 F N 0.652 120.630 119.950 0.048 0.000 2.450 146 F HA 0.849 5.376 4.527 0.001 0.000 0.332 146 F C 0.615 176.434 175.800 0.032 0.000 1.093 146 F CA -0.103 57.922 58.000 0.042 0.000 1.003 146 F CB 2.079 41.068 39.000 -0.018 0.000 1.151 146 F HN 1.059 nan 8.300 nan 0.000 0.474 147 A N 1.528 124.463 122.820 0.191 0.000 2.606 147 A HA 0.837 5.157 4.320 0.001 0.000 0.293 147 A C -1.469 176.237 177.584 0.204 0.000 1.082 147 A CA -0.784 51.323 52.037 0.117 0.000 0.685 147 A CB 1.569 20.443 19.000 -0.210 0.000 1.284 147 A HN 0.899 nan 8.150 nan 0.000 0.408 148 V N -0.422 119.629 119.914 0.229 0.000 2.769 148 V HA 0.832 4.952 4.120 0.001 0.000 0.312 148 V C 0.796 177.092 176.094 0.337 0.000 1.061 148 V CA -0.846 61.612 62.300 0.262 0.000 0.931 148 V CB 1.374 33.300 31.823 0.173 0.000 1.010 148 V HN 1.249 nan 8.190 nan 0.000 0.433 149 R N 0.701 121.428 120.500 0.379 0.000 3.707 149 R HA -0.269 4.072 4.340 0.001 0.000 0.504 149 R C 0.531 177.042 176.300 0.351 0.000 0.241 149 R CA 2.057 58.350 56.100 0.323 0.000 1.576 149 R CB -1.417 29.005 30.300 0.203 0.000 0.924 149 R HN 1.121 nan 8.270 nan 0.000 0.597 150 E N 3.388 123.721 120.200 0.221 0.000 2.229 150 E HA 0.112 4.462 4.350 0.001 0.000 0.283 150 E C 0.330 177.036 176.600 0.177 0.000 1.030 150 E CA 0.121 56.596 56.400 0.124 0.000 0.836 150 E CB 0.359 30.093 29.700 0.057 0.000 1.068 150 E HN 0.547 nan 8.360 nan 0.000 0.401 151 H N 2.996 122.089 119.070 0.039 0.000 2.865 151 H HA 0.317 4.874 4.556 0.001 0.000 0.247 151 H C 0.659 175.983 175.328 -0.007 0.000 1.181 151 H CA -0.069 55.993 56.048 0.024 0.000 0.975 151 H CB 0.196 29.973 29.762 0.026 0.000 1.899 151 H HN 0.666 nan 8.280 nan 0.000 0.651 152 G N 1.708 110.398 108.800 -0.183 0.000 2.131 152 G HA2 -0.251 3.710 3.960 0.001 0.000 0.223 152 G HA3 -0.251 3.710 3.960 0.001 0.000 0.223 152 G C -0.431 174.378 174.900 -0.153 0.000 0.990 152 G CA 0.297 45.326 45.100 -0.118 0.000 0.671 152 G HN 0.760 nan 8.290 nan 0.000 0.521 153 D N -1.594 118.651 120.400 -0.258 0.000 2.846 153 D HA 0.658 5.298 4.640 0.001 0.000 0.273 153 D C 0.865 177.125 176.300 -0.066 0.000 1.145 153 D CA -1.207 52.697 54.000 -0.159 0.000 1.091 153 D CB -0.244 40.491 40.800 -0.107 0.000 1.364 153 D HN -0.162 nan 8.370 nan 0.000 0.613 154 F N -1.134 118.545 119.950 -0.451 0.000 2.407 154 F HA 0.144 4.671 4.527 0.001 0.000 0.299 154 F C 0.235 175.632 175.800 -0.671 0.000 1.097 154 F CA 0.128 57.733 58.000 -0.659 0.000 1.422 154 F CB -0.671 37.729 39.000 -1.001 0.000 1.067 154 F HN 0.206 nan 8.300 nan 0.000 0.539 155 Y N 1.217 121.555 120.300 0.063 0.000 2.555 155 Y HA 0.356 4.907 4.550 0.001 0.000 0.326 155 Y C -2.210 173.689 175.900 -0.002 0.000 0.984 155 Y CA -3.327 54.784 58.100 0.019 0.000 1.298 155 Y CB 0.352 38.779 38.460 -0.055 0.000 1.094 155 Y HN -0.207 nan 8.280 nan 0.000 0.500 156 P HA -0.047 nan 4.420 nan 0.000 0.266 156 P C -0.219 177.188 177.300 0.178 0.000 1.195 156 P CA 0.375 63.542 63.100 0.112 0.000 0.768 156 P CB 0.875 32.642 31.700 0.112 0.000 0.838 157 F N 1.645 121.817 119.950 0.371 0.000 2.435 157 F HA 0.014 4.541 4.527 0.001 0.000 0.316 157 F C 1.750 177.651 175.800 0.169 0.000 1.220 157 F CA -0.017 58.121 58.000 0.230 0.000 1.241 157 F CB 0.433 39.520 39.000 0.144 0.000 1.234 157 F HN 0.342 nan 8.300 nan 0.000 0.569 158 D N -0.423 120.209 120.400 0.386 0.000 2.501 158 D HA 0.363 5.003 4.640 0.001 0.000 0.226 158 D C 0.498 176.885 176.300 0.144 0.000 1.198 158 D CA 0.218 54.349 54.000 0.218 0.000 0.830 158 D CB 0.165 41.077 40.800 0.185 0.000 1.014 158 D HN 0.771 nan 8.370 nan 0.000 0.496 159 G N 1.180 110.065 108.800 0.143 0.000 2.698 159 G HA2 -0.147 3.814 3.960 0.001 0.000 0.225 159 G HA3 -0.147 3.814 3.960 0.001 0.000 0.225 159 G C -2.746 172.171 174.900 0.027 0.000 1.345 159 G CA -0.635 44.512 45.100 0.078 0.000 0.871 159 G HN 0.227 nan 8.290 nan 0.000 0.540 160 P HA 0.445 nan 4.420 nan 0.000 0.268 160 P C 0.988 178.255 177.300 -0.054 0.000 1.205 160 P CA 1.883 64.953 63.100 -0.050 0.000 0.771 160 P CB 0.680 32.351 31.700 -0.048 0.000 0.858 161 G N 2.425 111.166 108.800 -0.099 0.000 2.750 161 G HA2 -0.290 3.671 3.960 0.001 0.000 0.228 161 G HA3 -0.290 3.671 3.960 0.001 0.000 0.228 161 G C 0.327 175.186 174.900 -0.067 0.000 1.367 161 G CA 0.211 45.250 45.100 -0.101 0.000 0.871 161 G HN 0.840 nan 8.290 nan 0.000 0.560 162 N N -2.604 116.057 118.700 -0.065 0.000 1.518 162 N HA -0.296 4.445 4.740 0.001 0.000 0.146 162 N C 0.864 176.365 175.510 -0.016 0.000 0.621 162 N CA 2.262 55.295 53.050 -0.027 0.000 1.108 162 N CB -1.196 37.301 38.487 0.017 0.000 1.310 162 N HN 1.504 nan 8.380 nan 0.000 0.457 163 V N 2.919 122.867 119.914 0.057 0.000 2.485 163 V HA -0.011 4.109 4.120 0.001 0.000 0.287 163 V C 1.502 177.611 176.094 0.024 0.000 1.022 163 V CA 0.476 62.839 62.300 0.106 0.000 1.067 163 V CB 0.741 32.719 31.823 0.259 0.000 0.967 163 V HN 0.336 nan 8.190 nan 0.000 0.479 164 L N 4.166 125.396 121.223 0.011 0.000 2.408 164 L HA 0.531 4.872 4.340 0.001 0.000 0.215 164 L C 0.854 177.764 176.870 0.066 0.000 1.081 164 L CA 0.896 55.744 54.840 0.012 0.000 0.840 164 L CB -0.060 42.027 42.059 0.045 0.000 1.002 164 L HN 0.779 nan 8.230 nan 0.000 0.468 165 A N -0.810 122.029 122.820 0.033 0.000 2.544 165 A HA 0.598 4.919 4.320 0.001 0.000 0.291 165 A C -1.553 176.078 177.584 0.078 0.000 1.055 165 A CA -0.614 51.357 52.037 -0.111 0.000 0.651 165 A CB 0.939 19.774 19.000 -0.276 0.000 1.296 165 A HN 0.317 nan 8.150 nan 0.000 0.431 166 H N -1.217 117.924 119.070 0.118 0.000 3.037 166 H HA 0.865 5.422 4.556 0.001 0.000 0.355 166 H C -0.707 174.498 175.328 -0.205 0.000 1.263 166 H CA -0.576 55.462 56.048 -0.017 0.000 1.129 166 H CB 1.640 31.370 29.762 -0.053 0.000 1.861 166 H HN 1.636 nan 8.280 nan 0.000 0.546 167 A N 1.489 124.249 122.820 -0.100 0.000 2.515 167 A HA 0.607 4.927 4.320 0.001 0.000 0.296 167 A C -2.085 175.249 177.584 -0.416 0.000 1.094 167 A CA -0.785 51.155 52.037 -0.162 0.000 0.718 167 A CB 1.682 20.690 19.000 0.014 0.000 1.307 167 A HN 0.539 nan 8.150 nan 0.000 0.408 168 Y N 0.480 120.699 120.300 -0.135 0.000 2.387 168 Y HA 0.591 5.142 4.550 0.001 0.000 0.336 168 Y C 0.965 176.667 175.900 -0.330 0.000 1.067 168 Y CA 0.080 58.040 58.100 -0.233 0.000 1.114 168 Y CB 1.737 40.071 38.460 -0.211 0.000 1.208 168 Y HN 0.934 nan 8.280 nan 0.000 0.458 169 A N 3.948 126.436 122.820 -0.553 0.000 2.429 169 A HA 0.343 4.663 4.320 0.001 0.000 0.242 169 A C -2.491 174.788 177.584 -0.508 0.000 1.088 169 A CA -1.283 50.244 52.037 -0.849 0.000 0.784 169 A CB -0.528 17.567 19.000 -1.510 0.000 1.038 169 A HN 0.509 nan 8.150 nan 0.000 0.501 170 P HA 0.393 nan 4.420 nan 0.000 0.266 170 P C 0.481 177.269 177.300 -0.854 0.000 1.193 170 P CA 1.374 63.858 63.100 -1.028 0.000 0.770 170 P CB 0.623 31.506 31.700 -1.363 0.000 0.836 171 G N 2.064 110.273 108.800 -0.985 0.000 2.356 171 G HA2 0.250 4.210 3.960 0.001 0.000 0.288 171 G HA3 0.250 4.210 3.960 0.001 0.000 0.288 171 G C -3.324 171.440 174.900 -0.226 0.000 1.302 171 G CA -0.790 44.017 45.100 -0.488 0.000 0.887 171 G HN 0.371 nan 8.290 nan 0.000 0.521 172 P HA 0.533 nan 4.420 nan 0.000 0.276 172 P C 1.095 178.370 177.300 -0.041 0.000 1.252 172 P CA 1.367 64.461 63.100 -0.010 0.000 0.802 172 P CB 1.219 32.909 31.700 -0.017 0.000 1.035 173 G N 1.298 110.088 108.800 -0.016 0.000 2.556 173 G HA2 -0.363 3.598 3.960 0.001 0.000 0.283 173 G HA3 -0.363 3.598 3.960 0.001 0.000 0.283 173 G C 0.900 175.745 174.900 -0.091 0.000 1.177 173 G CA 0.277 45.341 45.100 -0.060 0.000 0.978 173 G HN 0.553 nan 8.290 nan 0.000 0.554 174 I N 2.452 122.901 120.570 -0.203 0.000 2.700 174 I HA -0.022 4.148 4.170 0.001 0.000 0.261 174 I C 0.929 176.846 176.117 -0.333 0.000 1.219 174 I CA 0.486 61.586 61.300 -0.332 0.000 1.463 174 I CB -0.378 37.254 38.000 -0.614 0.000 1.092 174 I HN 0.385 nan 8.210 nan 0.000 0.452 175 N N 1.170 119.746 118.700 -0.208 0.000 2.482 175 N HA 0.113 4.854 4.740 0.001 0.000 0.260 175 N C 1.017 176.559 175.510 0.053 0.000 1.236 175 N CA 1.125 54.112 53.050 -0.105 0.000 0.938 175 N CB 0.931 39.306 38.487 -0.188 0.000 1.128 175 N HN 0.359 nan 8.380 nan 0.000 0.448 176 G N 0.645 109.515 108.800 0.117 0.000 2.212 176 G HA2 -0.250 3.711 3.960 0.001 0.000 0.266 176 G HA3 -0.250 3.711 3.960 0.001 0.000 0.266 176 G C -0.270 174.771 174.900 0.235 0.000 0.978 176 G CA 0.349 45.669 45.100 0.366 0.000 0.632 176 G HN 0.594 nan 8.290 nan 0.000 0.537 177 D N 0.595 121.092 120.400 0.161 0.000 2.312 177 D HA 0.718 5.358 4.640 0.001 0.000 0.248 177 D C 0.416 176.742 176.300 0.042 0.000 1.086 177 D CA 0.808 54.868 54.000 0.099 0.000 0.948 177 D CB 1.504 42.332 40.800 0.047 0.000 1.162 177 D HN 0.849 nan 8.370 nan 0.000 0.446 178 A N 1.230 124.029 122.820 -0.034 0.000 2.374 178 A HA 0.600 4.920 4.320 0.001 0.000 0.305 178 A C -1.258 176.245 177.584 -0.135 0.000 1.053 178 A CA -0.642 51.296 52.037 -0.164 0.000 0.726 178 A CB 0.786 19.685 19.000 -0.168 0.000 1.229 178 A HN 0.690 nan 8.150 nan 0.000 0.431 179 H N 0.320 119.267 119.070 -0.205 0.000 2.572 179 H HA 0.613 5.169 4.556 0.001 0.000 0.359 179 H C -1.612 173.388 175.328 -0.547 0.000 1.134 179 H CA -0.552 55.397 56.048 -0.164 0.000 1.187 179 H CB 2.030 31.880 29.762 0.146 0.000 1.597 179 H HN 0.559 nan 8.280 nan 0.000 0.524 180 F N 0.910 120.733 119.950 -0.210 0.000 2.482 180 F HA 0.114 4.642 4.527 0.001 0.000 0.331 180 F C 0.215 175.803 175.800 -0.355 0.000 1.115 180 F CA -0.912 56.843 58.000 -0.408 0.000 0.955 180 F CB 1.420 39.835 39.000 -0.975 0.000 1.136 180 F HN 0.517 nan 8.300 nan 0.000 0.452 181 D N 2.491 122.614 120.400 -0.462 0.000 2.338 181 D HA -0.001 4.639 4.640 0.001 0.000 0.255 181 D C 0.489 176.908 176.300 0.199 0.000 1.237 181 D CA 0.281 53.882 54.000 -0.665 0.000 0.883 181 D CB 0.649 40.856 40.800 -0.988 0.000 1.087 181 D HN 0.456 nan 8.370 nan 0.000 0.485 182 D N 2.386 122.941 120.400 0.259 0.000 2.349 182 D HA -0.067 4.573 4.640 0.001 0.000 0.224 182 D C 0.447 176.850 176.300 0.172 0.000 1.029 182 D CA 0.140 54.369 54.000 0.382 0.000 0.879 182 D CB 0.331 41.311 40.800 0.300 0.000 0.906 182 D HN 0.423 nan 8.370 nan 0.000 0.528 183 D N 0.468 120.913 120.400 0.075 0.000 2.363 183 D HA -0.041 4.599 4.640 0.001 0.000 0.226 183 D C 0.341 176.591 176.300 -0.084 0.000 1.020 183 D CA 0.481 54.488 54.000 0.011 0.000 0.892 183 D CB 0.401 41.213 40.800 0.020 0.000 0.900 183 D HN 0.285 nan 8.370 nan 0.000 0.531 184 E N 0.359 120.457 120.200 -0.169 0.000 2.318 184 E HA 0.207 4.557 4.350 0.001 0.000 0.265 184 E C 0.057 176.330 176.600 -0.545 0.000 1.069 184 E CA -0.538 55.582 56.400 -0.467 0.000 0.893 184 E CB 0.761 29.932 29.700 -0.882 0.000 1.076 184 E HN -0.105 nan 8.360 nan 0.000 0.414 185 Q N 1.145 120.626 119.800 -0.531 0.000 2.368 185 Q HA 0.203 4.544 4.340 0.001 0.000 0.256 185 Q C -1.713 174.027 176.000 -0.434 0.000 0.980 185 Q CA -0.198 55.400 55.803 -0.342 0.000 0.887 185 Q CB 0.324 28.948 28.738 -0.188 0.000 1.221 185 Q HN 0.399 nan 8.270 nan 0.000 0.458 186 W N 3.496 124.790 121.300 -0.011 0.000 2.322 186 W HA 0.433 5.093 4.660 0.001 0.000 0.307 186 W C 0.361 176.875 176.519 -0.008 0.000 1.220 186 W CA -0.399 56.950 57.345 0.007 0.000 1.210 186 W CB 1.254 30.730 29.460 0.028 0.000 1.223 186 W HN 0.619 nan 8.180 nan 0.000 0.511 187 T N -0.870 113.793 114.554 0.183 0.000 2.907 187 T HA 0.391 4.741 4.350 0.001 0.000 0.290 187 T C 0.506 175.283 174.700 0.128 0.000 1.066 187 T CA -0.995 61.170 62.100 0.108 0.000 1.012 187 T CB 2.362 71.252 68.868 0.037 0.000 1.184 187 T HN 0.463 nan 8.240 nan 0.000 0.522 188 K N -0.126 120.324 120.400 0.083 0.000 2.242 188 K HA 0.070 4.390 4.320 0.001 0.000 0.200 188 K C 0.292 176.928 176.600 0.061 0.000 1.050 188 K CA 0.704 57.035 56.287 0.073 0.000 0.981 188 K CB 0.026 32.552 32.500 0.044 0.000 0.795 188 K HN 0.822 nan 8.250 nan 0.000 0.477 189 D N -1.484 118.944 120.400 0.047 0.000 2.481 189 D HA -0.026 4.615 4.640 0.001 0.000 0.283 189 D C 0.849 177.175 176.300 0.044 0.000 1.192 189 D CA 0.007 54.030 54.000 0.038 0.000 1.100 189 D CB -0.298 40.515 40.800 0.021 0.000 1.166 189 D HN -0.061 nan 8.370 nan 0.000 0.584 190 T N -4.185 110.387 114.554 0.030 0.000 3.069 190 T HA 0.085 4.436 4.350 0.001 0.000 0.252 190 T C 1.413 176.113 174.700 -0.001 0.000 1.053 190 T CA 0.439 62.552 62.100 0.022 0.000 0.964 190 T CB -0.828 68.056 68.868 0.027 0.000 1.005 190 T HN 0.520 nan 8.240 nan 0.000 0.532 191 T N -1.401 113.150 114.554 -0.006 0.000 3.113 191 T HA 0.405 4.755 4.350 0.001 0.000 0.263 191 T C 1.165 175.837 174.700 -0.046 0.000 1.143 191 T CA 0.496 62.583 62.100 -0.021 0.000 1.090 191 T CB -0.119 68.740 68.868 -0.016 0.000 0.922 191 T HN 0.542 nan 8.240 nan 0.000 0.521 192 G N 0.359 109.124 108.800 -0.059 0.000 3.039 192 G HA2 0.499 4.460 3.960 0.001 0.000 0.202 192 G HA3 0.499 4.460 3.960 0.001 0.000 0.202 192 G C -1.192 173.621 174.900 -0.145 0.000 1.151 192 G CA -0.573 44.456 45.100 -0.117 0.000 0.836 192 G HN 0.184 nan 8.290 nan 0.000 0.598 193 T N 2.075 116.473 114.554 -0.260 0.000 2.727 193 T HA 0.277 4.628 4.350 0.001 0.000 0.298 193 T C 0.224 174.909 174.700 -0.025 0.000 0.942 193 T CA -0.383 61.542 62.100 -0.292 0.000 0.997 193 T CB 0.483 68.898 68.868 -0.755 0.000 0.917 193 T HN 0.417 nan 8.240 nan 0.000 0.487 194 N N 3.479 122.235 118.700 0.093 0.000 2.438 194 N HA -0.007 4.733 4.740 0.001 0.000 0.267 194 N C 0.979 176.701 175.510 0.353 0.000 1.222 194 N CA -0.384 52.787 53.050 0.202 0.000 0.930 194 N CB 0.630 39.207 38.487 0.149 0.000 1.083 194 N HN 0.427 nan 8.380 nan 0.000 0.476 195 L N 6.737 128.205 121.223 0.408 0.000 2.056 195 L HA -0.077 4.264 4.340 0.001 0.000 0.207 195 L C 1.848 178.780 176.870 0.103 0.000 1.078 195 L CA 1.613 56.614 54.840 0.267 0.000 0.749 195 L CB -0.971 41.152 42.059 0.108 0.000 0.901 195 L HN 0.656 nan 8.230 nan 0.000 0.433 196 F N -0.434 119.525 119.950 0.014 0.000 2.095 196 F HA -0.248 4.279 4.527 0.001 0.000 0.298 196 F C 2.111 177.890 175.800 -0.036 0.000 1.104 196 F CA 1.891 59.862 58.000 -0.048 0.000 1.232 196 F CB -0.530 38.420 39.000 -0.083 0.000 0.987 196 F HN 0.071 nan 8.300 nan 0.000 0.475 197 L N -0.400 120.606 121.223 -0.362 0.000 2.017 197 L HA -0.205 4.135 4.340 0.001 0.000 0.208 197 L C 2.390 179.263 176.870 0.006 0.000 1.073 197 L CA 1.380 55.993 54.840 -0.378 0.000 0.745 197 L CB -0.532 41.515 42.059 -0.020 0.000 0.894 197 L HN 0.077 nan 8.230 nan 0.000 0.432 198 V N -0.396 119.663 119.914 0.242 0.000 2.453 198 V HA -0.218 3.903 4.120 0.001 0.000 0.247 198 V C 2.625 178.913 176.094 0.323 0.000 1.048 198 V CA 1.510 64.075 62.300 0.441 0.000 1.049 198 V CB -0.658 31.538 31.823 0.621 0.000 0.672 198 V HN 0.487 nan 8.190 nan 0.000 0.457 199 A N 0.173 123.105 122.820 0.186 0.000 1.898 199 A HA -0.082 4.239 4.320 0.001 0.000 0.216 199 A C 2.451 180.069 177.584 0.057 0.000 1.181 199 A CA 1.942 54.090 52.037 0.184 0.000 0.620 199 A CB -0.776 18.198 19.000 -0.042 0.000 0.819 199 A HN 0.539 nan 8.150 nan 0.000 0.442 200 A N -0.778 121.962 122.820 -0.134 0.000 1.883 200 A HA -0.226 4.094 4.320 0.001 0.000 0.217 200 A C 2.033 179.712 177.584 0.159 0.000 1.186 200 A CA 2.207 54.204 52.037 -0.067 0.000 0.624 200 A CB -0.990 17.707 19.000 -0.505 0.000 0.822 200 A HN 0.801 nan 8.150 nan 0.000 0.444 201 H N -0.529 118.478 119.070 -0.105 0.000 2.321 201 H HA -0.099 4.457 4.556 0.001 0.000 0.300 201 H C 1.975 177.180 175.328 -0.204 0.000 1.087 201 H CA 1.883 57.774 56.048 -0.261 0.000 1.319 201 H CB 0.080 29.336 29.762 -0.844 0.000 1.379 201 H HN 0.363 nan 8.280 nan 0.000 0.501 202 E N 0.328 120.581 120.200 0.089 0.000 2.153 202 E HA -0.116 4.234 4.350 0.001 0.000 0.194 202 E C 2.299 178.893 176.600 -0.009 0.000 0.988 202 E CA 0.517 56.965 56.400 0.080 0.000 0.811 202 E CB -0.023 29.690 29.700 0.022 0.000 0.746 202 E HN 0.570 nan 8.360 nan 0.000 0.466 203 I N 0.473 121.038 120.570 -0.008 0.000 2.439 203 I HA -0.094 4.077 4.170 0.001 0.000 0.251 203 I C 2.307 178.251 176.117 -0.289 0.000 1.139 203 I CA 1.004 62.256 61.300 -0.080 0.000 1.438 203 I CB -1.532 36.444 38.000 -0.040 0.000 1.085 203 I HN 0.050 nan 8.210 nan 0.000 0.427 204 G N 0.480 109.033 108.800 -0.411 0.000 2.469 204 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 204 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 204 G C 1.545 176.197 174.900 -0.413 0.000 1.136 204 G CA 0.727 45.374 45.100 -0.754 0.000 0.759 204 G HN 0.368 nan 8.290 nan 0.000 0.562 205 H N 0.874 119.861 119.070 -0.138 0.000 2.326 205 H HA 0.016 4.572 4.556 0.001 0.000 0.301 205 H C 3.026 178.383 175.328 0.048 0.000 1.081 205 H CA 1.378 57.477 56.048 0.084 0.000 1.334 205 H CB -0.558 29.261 29.762 0.095 0.000 1.385 205 H HN 0.297 nan 8.280 nan 0.000 0.504 206 S N 0.616 116.384 115.700 0.114 0.000 2.419 206 S HA -0.060 4.411 4.470 0.001 0.000 0.235 206 S C 2.237 177.002 174.600 0.275 0.000 1.019 206 S CA 0.652 58.943 58.200 0.153 0.000 0.982 206 S CB -0.134 63.153 63.200 0.146 0.000 0.789 206 S HN 0.279 nan 8.310 nan 0.000 0.490 207 L N -0.008 121.302 121.223 0.145 0.000 2.509 207 L HA 0.251 4.592 4.340 0.001 0.000 0.222 207 L C 1.687 178.691 176.870 0.224 0.000 1.123 207 L CA 0.534 55.526 54.840 0.252 0.000 0.856 207 L CB -0.074 41.977 42.059 -0.013 0.000 0.985 207 L HN 0.523 nan 8.230 nan 0.000 0.456 208 G N -0.102 108.792 108.800 0.156 0.000 2.198 208 G HA2 -0.147 3.813 3.960 0.001 0.000 0.156 208 G HA3 -0.147 3.813 3.960 0.001 0.000 0.156 208 G C -0.076 175.023 174.900 0.332 0.000 1.012 208 G CA -0.680 44.560 45.100 0.233 0.000 0.692 208 G HN 0.075 nan 8.290 nan 0.000 0.492 209 L N 1.024 122.372 121.223 0.209 0.000 2.312 209 L HA 0.746 5.087 4.340 0.001 0.000 0.281 209 L C 0.506 177.451 176.870 0.125 0.000 1.070 209 L CA -1.056 53.840 54.840 0.094 0.000 0.805 209 L CB 1.039 43.038 42.059 -0.100 0.000 1.174 209 L HN 0.115 nan 8.230 nan 0.000 0.434 210 F N 1.738 121.522 119.950 -0.277 0.000 2.450 210 F HA 0.398 4.926 4.527 0.001 0.000 0.361 210 F C 0.575 176.267 175.800 -0.181 0.000 1.092 210 F CA -0.963 56.714 58.000 -0.538 0.000 1.105 210 F CB 0.675 39.138 39.000 -0.895 0.000 1.458 210 F HN 0.355 nan 8.300 nan 0.000 0.496 211 H N 0.284 118.612 119.070 -1.236 0.000 2.897 211 H HA 0.274 4.831 4.556 0.001 0.000 0.347 211 H C -0.199 174.950 175.328 -0.297 0.000 1.068 211 H CA 0.282 55.950 56.048 -0.634 0.000 1.426 211 H CB 0.723 30.034 29.762 -0.751 0.000 1.410 211 H HN 0.417 nan 8.280 nan 0.000 0.597 212 S N 1.055 116.799 115.700 0.073 0.000 2.651 212 S HA 0.467 4.938 4.470 0.001 0.000 0.291 212 S C 1.007 175.731 174.600 0.205 0.000 1.141 212 S CA -0.240 58.041 58.200 0.134 0.000 1.027 212 S CB 1.213 64.528 63.200 0.192 0.000 1.043 212 S HN 0.749 nan 8.310 nan 0.000 0.530 213 A N 2.901 125.818 122.820 0.162 0.000 2.072 213 A HA 0.199 4.519 4.320 0.001 0.000 0.216 213 A C 0.991 178.657 177.584 0.137 0.000 1.156 213 A CA 0.186 52.330 52.037 0.179 0.000 0.701 213 A CB -0.439 18.608 19.000 0.079 0.000 0.816 213 A HN 0.742 nan 8.150 nan 0.000 0.458 214 N N 1.241 120.000 118.700 0.097 0.000 2.420 214 N HA 0.048 4.789 4.740 0.001 0.000 0.262 214 N C 1.071 176.465 175.510 -0.194 0.000 1.144 214 N CA 0.804 53.837 53.050 -0.029 0.000 0.952 214 N CB 1.069 39.576 38.487 0.033 0.000 1.081 214 N HN 0.346 nan 8.380 nan 0.000 0.480 215 T N 1.526 115.760 114.554 -0.535 0.000 2.849 215 T HA -0.238 4.113 4.350 0.001 0.000 0.270 215 T C 1.149 175.636 174.700 -0.355 0.000 1.066 215 T CA 1.482 63.040 62.100 -0.903 0.000 1.130 215 T CB -0.111 68.375 68.868 -0.637 0.000 0.864 215 T HN 0.690 nan 8.240 nan 0.000 0.481 216 E N 1.769 121.876 120.200 -0.155 0.000 2.442 216 E HA 0.452 4.803 4.350 0.001 0.000 0.195 216 E C 0.913 177.538 176.600 0.041 0.000 1.030 216 E CA 0.211 56.587 56.400 -0.040 0.000 0.869 216 E CB -0.233 29.443 29.700 -0.039 0.000 0.857 216 E HN 0.591 nan 8.360 nan 0.000 0.505 217 A N 1.164 124.036 122.820 0.087 0.000 2.371 217 A HA 0.261 4.582 4.320 0.001 0.000 0.257 217 A C 0.885 178.617 177.584 0.246 0.000 1.089 217 A CA -0.511 51.617 52.037 0.152 0.000 0.794 217 A CB 0.395 19.503 19.000 0.180 0.000 1.029 217 A HN 0.322 nan 8.150 nan 0.000 0.488 218 L N 1.906 123.265 121.223 0.226 0.000 2.187 218 L HA -0.115 4.226 4.340 0.001 0.000 0.213 218 L C 1.664 178.691 176.870 0.261 0.000 1.100 218 L CA 1.900 56.921 54.840 0.303 0.000 0.765 218 L CB -0.323 41.897 42.059 0.269 0.000 0.904 218 L HN 0.669 nan 8.230 nan 0.000 0.437 219 M N -1.360 118.354 119.600 0.191 0.000 2.561 219 M HA 0.059 4.539 4.480 0.001 0.000 0.238 219 M C -0.098 176.375 176.300 0.288 0.000 1.131 219 M CA -0.276 55.072 55.300 0.080 0.000 1.046 219 M CB -1.360 31.234 32.600 -0.011 0.000 1.532 219 M HN 0.182 nan 8.290 nan 0.000 0.497 220 Y N 4.360 124.783 120.300 0.204 0.000 2.544 220 Y HA 0.124 4.675 4.550 0.001 0.000 0.330 220 Y C -1.270 174.739 175.900 0.181 0.000 1.136 220 Y CA -1.959 56.225 58.100 0.140 0.000 1.417 220 Y CB 0.533 39.055 38.460 0.103 0.000 1.229 220 Y HN 0.070 nan 8.280 nan 0.000 0.532 221 P HA -0.217 nan 4.420 nan 0.000 0.220 221 P C 0.526 177.620 177.300 -0.344 0.000 1.144 221 P CA 1.581 64.350 63.100 -0.552 0.000 0.800 221 P CB 0.265 31.439 31.700 -0.876 0.000 0.772 222 L N -1.043 119.838 121.223 -0.570 0.000 2.872 222 L HA 0.146 4.486 4.340 0.001 0.000 0.245 222 L C 2.116 178.704 176.870 -0.470 0.000 1.211 222 L CA -0.506 54.022 54.840 -0.519 0.000 1.013 222 L CB -0.810 41.077 42.059 -0.287 0.000 1.326 222 L HN -0.039 nan 8.230 nan 0.000 0.525 223 Y N -0.457 119.730 120.300 -0.187 0.000 2.283 223 Y HA -0.340 4.211 4.550 0.001 0.000 0.285 223 Y C 2.345 178.211 175.900 -0.057 0.000 1.176 223 Y CA 1.728 59.830 58.100 0.004 0.000 1.229 223 Y CB -1.370 37.167 38.460 0.128 0.000 0.975 223 Y HN 0.482 nan 8.280 nan 0.000 0.537 224 H N -1.169 117.347 119.070 -0.923 0.000 2.568 224 H HA 0.146 4.703 4.556 0.001 0.000 0.281 224 H C 0.343 175.548 175.328 -0.205 0.000 1.028 224 H CA 0.646 56.344 56.048 -0.584 0.000 1.199 224 H CB -0.634 28.755 29.762 -0.622 0.000 1.352 224 H HN 0.249 nan 8.280 nan 0.000 0.605 225 S N 0.728 116.311 115.700 -0.194 0.000 2.560 225 S HA 0.281 4.752 4.470 0.001 0.000 0.227 225 S C -0.229 174.384 174.600 0.020 0.000 1.280 225 S CA -0.607 57.562 58.200 -0.052 0.000 1.260 225 S CB -0.084 63.071 63.200 -0.074 0.000 1.002 225 S HN 0.301 nan 8.310 nan 0.000 0.509 226 L N 1.834 123.104 121.223 0.078 0.000 2.329 226 L HA 0.432 4.773 4.340 0.001 0.000 0.279 226 L C -0.143 176.821 176.870 0.157 0.000 1.014 226 L CA -0.478 54.457 54.840 0.158 0.000 0.814 226 L CB 1.688 43.922 42.059 0.292 0.000 1.257 226 L HN 0.153 nan 8.230 nan 0.000 0.424 227 T N 1.778 116.420 114.554 0.147 0.000 2.738 227 T HA 0.047 4.398 4.350 0.001 0.000 0.293 227 T C 0.690 175.495 174.700 0.175 0.000 0.913 227 T CA -0.568 61.608 62.100 0.126 0.000 1.103 227 T CB 0.531 69.451 68.868 0.087 0.000 0.880 227 T HN 0.518 nan 8.240 nan 0.000 0.526 228 D N 2.524 123.014 120.400 0.151 0.000 2.120 228 D HA -0.122 4.519 4.640 0.001 0.000 0.191 228 D C 2.302 178.688 176.300 0.144 0.000 0.994 228 D CA 1.259 55.357 54.000 0.163 0.000 0.838 228 D CB -0.070 40.801 40.800 0.119 0.000 0.976 228 D HN 0.475 nan 8.370 nan 0.000 0.447 229 L N 0.401 121.680 121.223 0.093 0.000 2.026 229 L HA -0.302 4.039 4.340 0.001 0.000 0.231 229 L C 2.660 179.575 176.870 0.075 0.000 1.095 229 L CA 2.543 57.422 54.840 0.065 0.000 0.810 229 L CB -1.488 40.601 42.059 0.049 0.000 0.909 229 L HN 0.180 nan 8.230 nan 0.000 0.444 230 T N -3.345 111.258 114.554 0.083 0.000 3.044 230 T HA 0.112 4.462 4.350 0.001 0.000 0.237 230 T C 1.539 176.277 174.700 0.063 0.000 1.001 230 T CA -0.113 62.023 62.100 0.060 0.000 1.160 230 T CB 0.002 68.896 68.868 0.044 0.000 0.889 230 T HN 0.085 nan 8.240 nan 0.000 0.442 231 R N 0.716 121.266 120.500 0.084 0.000 2.515 231 R HA 0.410 4.750 4.340 0.001 0.000 0.294 231 R C -0.851 175.500 176.300 0.085 0.000 1.021 231 R CA -0.607 55.527 56.100 0.056 0.000 1.081 231 R CB -1.036 29.292 30.300 0.046 0.000 1.263 231 R HN 0.389 nan 8.270 nan 0.000 0.557 232 F N 4.120 124.103 119.950 0.055 0.000 2.390 232 F HA 0.287 4.815 4.527 0.001 0.000 0.361 232 F C 0.336 176.168 175.800 0.054 0.000 1.124 232 F CA -0.864 57.187 58.000 0.084 0.000 1.149 232 F CB 0.391 39.495 39.000 0.174 0.000 1.160 232 F HN -0.054 nan 8.300 nan 0.000 0.501 233 R N 6.452 126.504 120.500 -0.747 0.000 2.698 233 R HA 0.445 4.786 4.340 0.001 0.000 0.275 233 R C -1.781 173.964 176.300 -0.924 0.000 1.001 233 R CA -0.939 54.786 56.100 -0.624 0.000 0.896 233 R CB 1.022 31.160 30.300 -0.271 0.000 1.218 233 R HN 0.654 nan 8.270 nan 0.000 0.462 234 L N 2.026 122.843 121.223 -0.676 0.000 2.461 234 L HA 0.123 4.463 4.340 0.001 0.000 0.272 234 L C 1.006 177.708 176.870 -0.280 0.000 1.197 234 L CA 0.014 54.568 54.840 -0.477 0.000 0.836 234 L CB 0.937 42.780 42.059 -0.359 0.000 1.105 234 L HN 0.928 nan 8.230 nan 0.000 0.477 235 S N 1.151 116.749 115.700 -0.170 0.000 2.672 235 S HA 0.122 4.592 4.470 0.001 0.000 0.276 235 S C 0.515 175.090 174.600 -0.043 0.000 1.207 235 S CA -0.672 57.474 58.200 -0.090 0.000 1.002 235 S CB 1.688 64.862 63.200 -0.042 0.000 0.998 235 S HN 0.602 nan 8.310 nan 0.000 0.542 236 Q N 0.610 120.398 119.800 -0.021 0.000 2.181 236 Q HA -0.137 4.204 4.340 0.001 0.000 0.205 236 Q C 1.445 177.468 176.000 0.039 0.000 0.980 236 Q CA 2.294 58.100 55.803 0.004 0.000 0.862 236 Q CB -0.703 28.040 28.738 0.009 0.000 0.905 236 Q HN 0.944 nan 8.270 nan 0.000 0.429 237 D N -0.643 119.797 120.400 0.067 0.000 2.144 237 D HA -0.144 4.496 4.640 0.001 0.000 0.200 237 D C 1.035 177.410 176.300 0.125 0.000 0.978 237 D CA 1.389 55.470 54.000 0.136 0.000 0.833 237 D CB 0.001 40.891 40.800 0.150 0.000 0.961 237 D HN 0.296 nan 8.370 nan 0.000 0.470 238 D N -0.145 120.317 120.400 0.103 0.000 2.117 238 D HA -0.097 4.544 4.640 0.001 0.000 0.198 238 D C 2.318 178.698 176.300 0.133 0.000 0.982 238 D CA 0.625 54.718 54.000 0.155 0.000 0.828 238 D CB -0.069 40.824 40.800 0.156 0.000 0.967 238 D HN 0.372 nan 8.370 nan 0.000 0.464 239 I N 1.241 121.844 120.570 0.055 0.000 2.179 239 I HA -0.271 3.899 4.170 0.001 0.000 0.242 239 I C 1.862 177.967 176.117 -0.020 0.000 1.088 239 I CA 1.165 62.490 61.300 0.042 0.000 1.357 239 I CB -0.331 37.670 38.000 0.003 0.000 1.051 239 I HN -0.071 nan 8.210 nan 0.000 0.409 240 N N 0.489 119.145 118.700 -0.074 0.000 2.331 240 N HA -0.092 4.648 4.740 0.001 0.000 0.180 240 N C 1.949 177.103 175.510 -0.593 0.000 1.019 240 N CA 0.956 53.891 53.050 -0.192 0.000 0.881 240 N CB -0.204 38.240 38.487 -0.072 0.000 0.972 240 N HN 0.386 nan 8.380 nan 0.000 0.435 241 G N 1.278 109.641 108.800 -0.728 0.000 2.511 241 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 241 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 241 G C 1.427 176.025 174.900 -0.504 0.000 1.218 241 G CA 0.646 45.102 45.100 -1.072 0.000 0.788 241 G HN 0.213 nan 8.290 nan 0.000 0.560 242 I N 0.562 121.053 120.570 -0.132 0.000 2.439 242 I HA -0.032 4.138 4.170 0.001 0.000 0.251 242 I C 2.696 178.818 176.117 0.008 0.000 1.139 242 I CA 1.058 62.367 61.300 0.014 0.000 1.438 242 I CB -0.139 38.021 38.000 0.267 0.000 1.085 242 I HN 0.242 nan 8.210 nan 0.000 0.427 243 Q N -0.614 119.161 119.800 -0.041 0.000 2.435 243 Q HA -0.088 4.252 4.340 0.001 0.000 0.207 243 Q C 2.195 178.136 176.000 -0.098 0.000 0.956 243 Q CA 1.161 56.949 55.803 -0.025 0.000 0.917 243 Q CB -0.080 28.651 28.738 -0.012 0.000 0.997 243 Q HN 0.662 nan 8.270 nan 0.000 0.497 244 S N -0.335 115.235 115.700 -0.216 0.000 2.453 244 S HA -0.070 4.400 4.470 0.001 0.000 0.231 244 S C 1.639 176.146 174.600 -0.155 0.000 1.005 244 S CA 0.635 58.738 58.200 -0.163 0.000 0.949 244 S CB 0.042 63.125 63.200 -0.194 0.000 0.774 244 S HN 0.167 nan 8.310 nan 0.000 0.510 245 L N -0.990 120.079 121.223 -0.257 0.000 2.286 245 L HA 0.369 4.709 4.340 0.001 0.000 0.203 245 L C 1.762 178.283 176.870 -0.582 0.000 1.068 245 L CA 1.182 55.734 54.840 -0.480 0.000 0.811 245 L CB -0.497 41.101 42.059 -0.767 0.000 0.989 245 L HN 0.283 nan 8.230 nan 0.000 0.467 246 Y N -0.845 119.460 120.300 0.010 0.000 2.430 246 Y HA 0.556 5.107 4.550 0.001 0.000 0.248 246 Y C 1.318 177.228 175.900 0.016 0.000 1.108 246 Y CA 0.028 58.140 58.100 0.020 0.000 1.264 246 Y CB 0.438 38.915 38.460 0.029 0.000 1.172 246 Y HN 0.111 nan 8.280 nan 0.000 0.520 247 G N 1.569 110.431 108.800 0.104 0.000 2.756 247 G HA2 -0.178 3.782 3.960 0.001 0.000 0.678 247 G HA3 -0.178 3.782 3.960 0.001 0.000 0.678 247 G C -2.948 172.006 174.900 0.090 0.000 1.349 247 G CA -0.999 44.145 45.100 0.074 0.000 0.847 247 G HN -0.017 nan 8.290 nan 0.000 0.548 248 P HA 0.369 nan 4.420 nan 0.000 0.274 248 P C -2.624 174.710 177.300 0.057 0.000 1.246 248 P CA -1.190 61.944 63.100 0.057 0.000 0.795 248 P CB 0.117 31.840 31.700 0.038 0.000 1.006 249 P HA 0.028 nan 4.420 nan 0.000 0.265 249 P C -1.453 175.868 177.300 0.034 0.000 1.193 249 P CA -0.799 62.326 63.100 0.043 0.000 0.765 249 P CB -0.638 31.086 31.700 0.040 0.000 0.823 250 P HA -0.190 nan 4.420 nan 0.000 0.219 250 P C 0.268 177.580 177.300 0.021 0.000 1.146 250 P CA 1.618 64.733 63.100 0.024 0.000 0.808 250 P CB -0.025 31.688 31.700 0.021 0.000 0.779 251 D N -1.456 118.956 120.400 0.021 0.000 2.349 251 D HA 0.054 4.694 4.640 0.001 0.000 0.214 251 D C 0.247 176.557 176.300 0.018 0.000 1.063 251 D CA -0.092 53.919 54.000 0.018 0.000 0.847 251 D CB -0.447 40.364 40.800 0.017 0.000 0.933 251 D HN -0.012 nan 8.370 nan 0.000 0.513 252 S N 1.948 117.660 115.700 0.020 0.000 2.554 252 S HA 0.482 4.953 4.470 0.001 0.000 0.278 252 S C -1.971 172.638 174.600 0.016 0.000 1.242 252 S CA -1.055 57.156 58.200 0.018 0.000 1.051 252 S CB 1.216 64.428 63.200 0.021 0.000 0.986 252 S HN 0.208 nan 8.310 nan 0.000 0.502 253 P HA 0.391 nan 4.420 nan 0.000 0.274 253 P C -0.827 176.480 177.300 0.012 0.000 1.237 253 P CA -0.343 62.764 63.100 0.011 0.000 0.793 253 P CB 0.648 32.354 31.700 0.009 0.000 0.977 254 E N 0.083 120.290 120.200 0.011 0.000 2.195 254 E HA 0.396 4.746 4.350 0.001 0.000 0.271 254 E C -0.398 176.207 176.600 0.009 0.000 0.923 254 E CA -0.687 55.720 56.400 0.011 0.000 0.790 254 E CB 1.435 31.143 29.700 0.013 0.000 1.155 254 E HN 0.389 nan 8.360 nan 0.000 0.402 255 T N 0.000 114.559 114.554 0.008 0.000 3.816 255 T HA 0.000 4.351 4.350 0.001 0.000 0.228 255 T CA 0.000 62.104 62.100 0.007 0.000 1.349 255 T CB 0.000 68.871 68.868 0.005 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658