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 1g49_1_A 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 QSLYGPPPD 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 0.000 175.835 175.800 0.058 0.000 0.967 83 F CA 0.000 58.037 58.000 0.061 0.000 1.383 83 F CB 0.000 39.041 39.000 0.069 0.000 1.145 84 R N 1.537 122.189 120.500 0.254 0.000 2.621 84 R HA 0.672 5.012 4.340 0.001 0.000 0.292 84 R C -0.721 175.748 176.300 0.281 0.000 0.969 84 R CA -0.389 55.831 56.100 0.201 0.000 0.887 84 R CB 2.374 32.836 30.300 0.270 0.000 1.180 84 R HN 1.030 nan 8.270 nan 0.000 0.450 85 T N -1.417 113.280 114.554 0.239 0.000 2.922 85 T HA 0.604 4.955 4.350 0.001 0.000 0.281 85 T C 0.069 174.829 174.700 0.100 0.000 1.005 85 T CA -0.493 61.733 62.100 0.209 0.000 0.982 85 T CB 0.860 69.856 68.868 0.214 0.000 1.158 85 T HN 0.252 nan 8.240 nan 0.000 0.566 86 F N 1.604 121.567 119.950 0.021 0.000 2.440 86 F HA 0.502 5.030 4.527 0.002 0.000 0.328 86 F C -1.817 173.904 175.800 -0.132 0.000 1.070 86 F CA -2.441 55.499 58.000 -0.101 0.000 1.011 86 F CB 1.449 40.390 39.000 -0.099 0.000 1.226 86 F HN 0.395 nan 8.300 nan 0.000 0.491 87 P HA 0.155 nan 4.420 nan 0.000 0.266 87 P C 0.366 177.660 177.300 -0.009 0.000 1.215 87 P CA 0.676 63.763 63.100 -0.021 0.000 0.763 87 P CB 0.596 32.255 31.700 -0.068 0.000 0.806 88 G N 4.052 112.843 108.800 -0.016 0.000 2.194 88 G HA2 -0.286 3.674 3.960 0.001 0.000 0.236 88 G HA3 -0.286 3.674 3.960 0.001 0.000 0.236 88 G C 0.518 175.401 174.900 -0.029 0.000 0.987 88 G CA -0.129 44.953 45.100 -0.030 0.000 0.635 88 G HN 0.577 nan 8.290 nan 0.000 0.520 89 I N 0.648 121.218 120.570 0.000 0.000 6.945 89 I HA -0.162 4.008 4.170 0.001 0.000 0.126 89 I C -1.368 174.711 176.117 -0.063 0.000 1.748 89 I CA 0.494 61.794 61.300 0.000 0.000 2.254 89 I CB -1.489 36.508 38.000 -0.005 0.000 3.408 89 I HN 0.312 nan 8.210 nan 0.000 0.230 90 P HA 0.226 nan 4.420 nan 0.000 0.268 90 P C -0.415 176.754 177.300 -0.218 0.000 1.204 90 P CA 0.360 63.344 63.100 -0.194 0.000 0.768 90 P CB 1.014 32.540 31.700 -0.290 0.000 0.842 91 K N 1.067 121.332 120.400 -0.226 0.000 2.555 91 K HA 0.470 4.791 4.320 0.001 0.000 0.279 91 K C -1.351 175.190 176.600 -0.098 0.000 0.986 91 K CA -1.056 55.133 56.287 -0.164 0.000 0.880 91 K CB 0.748 33.131 32.500 -0.194 0.000 1.474 91 K HN 0.171 nan 8.250 nan 0.000 0.433 92 W N 1.862 123.323 121.300 0.268 0.000 2.216 92 W HA 0.185 4.845 4.660 0.000 0.000 0.326 92 W C 1.130 177.755 176.519 0.177 0.000 1.319 92 W CA -0.365 57.079 57.345 0.165 0.000 1.213 92 W CB 0.829 30.326 29.460 0.062 0.000 1.171 92 W HN 0.759 nan 8.180 nan 0.000 0.557 93 R N 1.303 121.993 120.500 0.316 0.000 2.334 93 R HA 0.151 4.492 4.340 0.001 0.000 0.220 93 R C -0.263 176.139 176.300 0.170 0.000 0.917 93 R CA 0.086 56.303 56.100 0.194 0.000 1.073 93 R CB -0.422 29.950 30.300 0.119 0.000 1.056 93 R HN 0.364 nan 8.270 nan 0.000 0.506 94 K N -1.195 119.317 120.400 0.187 0.000 2.444 94 K HA 0.358 4.678 4.320 0.001 0.000 0.252 94 K C -0.274 176.330 176.600 0.006 0.000 0.993 94 K CA -0.452 55.887 56.287 0.085 0.000 0.847 94 K CB 1.734 34.270 32.500 0.059 0.000 1.340 94 K HN -0.033 nan 8.250 nan 0.000 0.446 95 T N -3.508 111.020 114.554 -0.044 0.000 3.037 95 T HA -0.012 4.339 4.350 0.001 0.000 0.252 95 T C 0.455 175.009 174.700 -0.243 0.000 1.073 95 T CA 0.283 62.294 62.100 -0.150 0.000 1.091 95 T CB -0.262 68.557 68.868 -0.081 0.000 0.935 95 T HN 0.647 nan 8.240 nan 0.000 0.488 96 H N 1.136 120.062 119.070 -0.240 0.000 2.594 96 H HA 0.547 5.103 4.556 0.001 0.000 0.304 96 H C -1.056 174.080 175.328 -0.319 0.000 1.068 96 H CA -0.599 55.286 56.048 -0.273 0.000 1.308 96 H CB 0.432 30.098 29.762 -0.160 0.000 1.409 96 H HN 0.263 nan 8.280 nan 0.000 0.460 97 L N 4.559 125.204 121.223 -0.963 0.000 2.346 97 L HA 0.287 4.627 4.340 0.001 0.000 0.276 97 L C 0.526 177.094 176.870 -0.504 0.000 1.006 97 L CA -0.959 53.444 54.840 -0.728 0.000 0.817 97 L CB 2.134 43.730 42.059 -0.771 0.000 1.272 97 L HN 0.607 nan 8.230 nan 0.000 0.421 98 T N -1.276 113.110 114.554 -0.279 0.000 2.907 98 T HA 0.610 4.961 4.350 0.001 0.000 0.284 98 T C -0.653 174.069 174.700 0.038 0.000 1.004 98 T CA -0.564 61.477 62.100 -0.097 0.000 1.063 98 T CB 1.317 70.129 68.868 -0.094 0.000 0.992 98 T HN 0.482 nan 8.240 nan 0.000 0.483 99 Y N -0.311 119.939 120.300 -0.083 0.000 2.536 99 Y HA 0.822 5.372 4.550 0.001 0.000 0.347 99 Y C -0.416 175.414 175.900 -0.117 0.000 1.000 99 Y CA -1.642 56.403 58.100 -0.091 0.000 1.051 99 Y CB 1.809 40.205 38.460 -0.107 0.000 1.259 99 Y HN 0.895 nan 8.280 nan 0.000 0.468 100 R N 3.325 123.789 120.500 -0.061 0.000 2.514 100 R HA 0.549 4.890 4.340 0.001 0.000 0.296 100 R C -2.029 174.241 176.300 -0.051 0.000 1.012 100 R CA -0.637 55.370 56.100 -0.156 0.000 0.897 100 R CB 1.329 31.566 30.300 -0.105 0.000 1.184 100 R HN 0.971 nan 8.270 nan 0.000 0.440 101 I N 5.986 126.499 120.570 -0.096 0.000 2.269 101 I HA 0.086 4.256 4.170 0.001 0.000 0.293 101 I C 1.091 177.139 176.117 -0.114 0.000 1.106 101 I CA -0.335 60.892 61.300 -0.122 0.000 1.248 101 I CB 1.567 39.454 38.000 -0.189 0.000 1.444 101 I HN 0.554 nan 8.210 nan 0.000 0.497 102 V N 5.436 125.315 119.914 -0.059 0.000 2.548 102 V HA -0.126 3.995 4.120 0.001 0.000 0.249 102 V C 0.608 176.723 176.094 0.036 0.000 1.055 102 V CA 1.346 63.652 62.300 0.009 0.000 1.065 102 V CB -1.011 30.833 31.823 0.035 0.000 0.681 102 V HN 0.979 nan 8.190 nan 0.000 0.462 103 N N -2.114 116.581 118.700 -0.008 0.000 2.934 103 N HA 0.333 5.073 4.740 0.001 0.000 0.253 103 N C -1.568 173.924 175.510 -0.031 0.000 1.466 103 N CA -0.894 52.207 53.050 0.085 0.000 0.858 103 N CB 1.205 39.778 38.487 0.144 0.000 1.459 103 N HN -0.001 nan 8.380 nan 0.000 0.532 104 Y N -1.107 119.253 120.300 0.101 0.000 2.462 104 Y HA 0.523 5.074 4.550 0.001 0.000 0.346 104 Y C 0.650 176.342 175.900 -0.347 0.000 0.976 104 Y CA -0.775 57.280 58.100 -0.075 0.000 1.044 104 Y CB 2.352 40.777 38.460 -0.058 0.000 1.230 104 Y HN 0.660 nan 8.280 nan 0.000 0.455 105 T N 3.235 117.294 114.554 -0.825 0.000 2.918 105 T HA 0.162 4.512 4.350 0.001 0.000 0.302 105 T C -1.769 172.786 174.700 -0.242 0.000 1.045 105 T CA -1.558 60.135 62.100 -0.677 0.000 1.114 105 T CB 0.750 68.988 68.868 -1.049 0.000 0.965 105 T HN 0.448 nan 8.240 nan 0.000 0.540 106 P HA 0.049 nan 4.420 nan 0.000 0.226 106 P C 0.719 177.993 177.300 -0.044 0.000 1.153 106 P CA 0.482 63.549 63.100 -0.055 0.000 0.777 106 P CB 0.138 31.823 31.700 -0.024 0.000 0.794 107 D N -0.722 119.652 120.400 -0.043 0.000 2.218 107 D HA -0.023 4.617 4.640 0.001 0.000 0.204 107 D C 0.837 177.142 176.300 0.008 0.000 0.976 107 D CA 1.024 55.027 54.000 0.005 0.000 0.853 107 D CB 0.029 40.875 40.800 0.077 0.000 0.939 107 D HN 0.242 nan 8.370 nan 0.000 0.481 108 L N -0.495 120.719 121.223 -0.015 0.000 2.376 108 L HA 0.393 4.733 4.340 0.001 0.000 0.258 108 L C -2.447 174.415 176.870 -0.012 0.000 1.013 108 L CA -2.262 52.580 54.840 0.003 0.000 0.822 108 L CB 2.277 44.352 42.059 0.026 0.000 1.388 108 L HN -0.362 nan 8.230 nan 0.000 0.413 109 P HA 0.084 nan 4.420 nan 0.000 0.266 109 P C -0.004 177.283 177.300 -0.022 0.000 1.195 109 P CA -0.178 62.907 63.100 -0.025 0.000 0.768 109 P CB 0.553 32.245 31.700 -0.014 0.000 0.838 110 K N 1.879 122.220 120.400 -0.099 0.000 2.152 110 K HA -0.182 4.138 4.320 0.001 0.000 0.206 110 K C 1.241 177.844 176.600 0.007 0.000 1.048 110 K CA 1.854 58.036 56.287 -0.175 0.000 0.933 110 K CB -0.345 31.805 32.500 -0.582 0.000 0.721 110 K HN 0.639 nan 8.250 nan 0.000 0.447 111 D N 0.579 120.975 120.400 -0.007 0.000 2.269 111 D HA -0.089 4.552 4.640 0.001 0.000 0.208 111 D C 1.624 177.957 176.300 0.055 0.000 0.963 111 D CA 0.985 55.007 54.000 0.036 0.000 0.864 111 D CB -0.077 40.733 40.800 0.016 0.000 0.936 111 D HN 0.110 nan 8.370 nan 0.000 0.505 112 A N 0.810 123.659 122.820 0.049 0.000 1.929 112 A HA 0.017 4.337 4.320 0.001 0.000 0.216 112 A C 2.487 180.114 177.584 0.072 0.000 1.176 112 A CA 1.076 53.143 52.037 0.051 0.000 0.628 112 A CB -0.648 18.378 19.000 0.044 0.000 0.816 112 A HN 0.159 nan 8.150 nan 0.000 0.444 113 V N 0.764 120.745 119.914 0.111 0.000 2.343 113 V HA -0.241 3.880 4.120 0.001 0.000 0.247 113 V C 2.149 178.307 176.094 0.106 0.000 1.051 113 V CA 2.301 64.671 62.300 0.118 0.000 1.036 113 V CB -0.846 31.118 31.823 0.234 0.000 0.654 113 V HN 0.473 nan 8.190 nan 0.000 0.451 114 D N 0.263 120.773 120.400 0.182 0.000 2.097 114 D HA -0.124 4.517 4.640 0.001 0.000 0.195 114 D C 2.458 178.807 176.300 0.082 0.000 0.989 114 D CA 1.802 55.896 54.000 0.157 0.000 0.827 114 D CB -0.343 40.570 40.800 0.189 0.000 0.966 114 D HN 0.394 nan 8.370 nan 0.000 0.456 115 S N 0.507 116.245 115.700 0.062 0.000 2.368 115 S HA -0.119 4.351 4.470 0.001 0.000 0.225 115 S C 2.124 176.736 174.600 0.020 0.000 1.030 115 S CA 1.091 59.308 58.200 0.029 0.000 0.999 115 S CB -0.333 62.875 63.200 0.013 0.000 0.844 115 S HN 0.373 nan 8.310 nan 0.000 0.459 116 A N 1.304 124.145 122.820 0.036 0.000 1.883 116 A HA -0.073 4.247 4.320 0.001 0.000 0.217 116 A C 2.379 179.997 177.584 0.057 0.000 1.186 116 A CA 1.696 53.784 52.037 0.085 0.000 0.624 116 A CB -1.018 18.021 19.000 0.065 0.000 0.822 116 A HN 0.338 nan 8.150 nan 0.000 0.444 117 V N -0.169 119.712 119.914 -0.056 0.000 2.307 117 V HA -0.262 3.858 4.120 0.001 0.000 0.245 117 V C 2.432 178.413 176.094 -0.188 0.000 1.045 117 V CA 2.336 64.543 62.300 -0.154 0.000 1.024 117 V CB -0.832 30.880 31.823 -0.185 0.000 0.651 117 V HN 0.653 nan 8.190 nan 0.000 0.449 118 E N -0.139 119.989 120.200 -0.121 0.000 2.085 118 E HA -0.250 4.101 4.350 0.001 0.000 0.194 118 E C 2.291 178.843 176.600 -0.080 0.000 0.994 118 E CA 1.398 57.723 56.400 -0.125 0.000 0.801 118 E CB -0.121 29.574 29.700 -0.009 0.000 0.743 118 E HN 0.552 nan 8.360 nan 0.000 0.453 119 K N -0.055 120.346 120.400 0.001 0.000 2.155 119 K HA -0.014 4.306 4.320 0.001 0.000 0.203 119 K C 2.126 178.855 176.600 0.214 0.000 1.052 119 K CA 0.786 57.104 56.287 0.053 0.000 0.948 119 K CB 0.035 32.480 32.500 -0.093 0.000 0.728 119 K HN 0.050 nan 8.250 nan 0.000 0.448 120 A N 1.599 124.535 122.820 0.194 0.000 1.898 120 A HA -0.106 4.214 4.320 0.001 0.000 0.216 120 A C 2.127 179.710 177.584 -0.001 0.000 1.181 120 A CA 1.127 53.202 52.037 0.062 0.000 0.620 120 A CB -0.549 18.412 19.000 -0.065 0.000 0.819 120 A HN 0.128 nan 8.150 nan 0.000 0.442 121 L N -1.024 120.086 121.223 -0.188 0.000 2.046 121 L HA -0.171 4.169 4.340 0.001 0.000 0.208 121 L C 2.549 179.351 176.870 -0.113 0.000 1.077 121 L CA 1.649 56.239 54.840 -0.416 0.000 0.747 121 L CB -0.366 41.138 42.059 -0.925 0.000 0.896 121 L HN 0.231 nan 8.230 nan 0.000 0.432 122 K N 0.127 120.506 120.400 -0.035 0.000 2.032 122 K HA -0.152 4.169 4.320 0.001 0.000 0.209 122 K C 1.936 178.578 176.600 0.070 0.000 1.048 122 K CA 1.352 57.673 56.287 0.057 0.000 0.927 122 K CB -0.584 31.938 32.500 0.037 0.000 0.712 122 K HN 0.004 nan 8.250 nan 0.000 0.441 123 V N -0.410 119.514 119.914 0.016 0.000 2.250 123 V HA -0.307 3.813 4.120 0.001 0.000 0.253 123 V C 1.904 177.899 176.094 -0.165 0.000 1.065 123 V CA 2.379 64.610 62.300 -0.114 0.000 1.039 123 V CB -0.571 31.082 31.823 -0.284 0.000 0.647 123 V HN 0.458 nan 8.190 nan 0.000 0.446 124 W N -0.457 120.912 121.300 0.114 0.000 2.453 124 W HA 0.009 4.669 4.660 -0.001 0.000 0.289 124 W C 2.483 179.105 176.519 0.171 0.000 1.215 124 W CA 0.812 58.239 57.345 0.136 0.000 1.297 124 W CB -0.244 29.298 29.460 0.138 0.000 1.113 124 W HN 0.207 nan 8.180 nan 0.000 0.551 125 E N 1.196 121.661 120.200 0.443 0.000 2.118 125 E HA -0.261 4.089 4.350 0.001 0.000 0.195 125 E C 1.750 178.467 176.600 0.195 0.000 0.992 125 E CA 1.498 58.109 56.400 0.351 0.000 0.804 125 E CB -0.103 29.825 29.700 0.381 0.000 0.741 125 E HN 0.352 nan 8.360 nan 0.000 0.458 126 E N -0.331 119.962 120.200 0.154 0.000 2.160 126 E HA -0.166 4.185 4.350 0.001 0.000 0.195 126 E C 1.762 178.415 176.600 0.088 0.000 0.991 126 E CA 1.474 57.932 56.400 0.095 0.000 0.810 126 E CB 0.220 29.955 29.700 0.059 0.000 0.742 126 E HN 0.321 nan 8.360 nan 0.000 0.466 127 V N -2.095 117.890 119.914 0.118 0.000 3.319 127 V HA 0.219 4.339 4.120 0.001 0.000 0.317 127 V C 0.281 176.454 176.094 0.131 0.000 1.411 127 V CA 0.156 62.521 62.300 0.107 0.000 1.112 127 V CB 0.134 32.014 31.823 0.096 0.000 1.031 127 V HN 0.093 nan 8.190 nan 0.000 0.448 128 T N -3.484 111.151 114.554 0.136 0.000 2.778 128 T HA 0.643 4.993 4.350 0.001 0.000 0.293 128 T C -2.900 171.841 174.700 0.069 0.000 1.144 128 T CA -1.198 60.977 62.100 0.125 0.000 1.010 128 T CB 1.688 70.650 68.868 0.158 0.000 1.325 128 T HN 0.011 nan 8.240 nan 0.000 0.515 129 P HA 0.335 nan 4.420 nan 0.000 0.261 129 P C -0.199 177.057 177.300 -0.073 0.000 1.352 129 P CA -0.358 62.745 63.100 0.006 0.000 0.891 129 P CB -0.076 31.639 31.700 0.025 0.000 1.383 130 L N 1.110 122.244 121.223 -0.148 0.000 2.461 130 L HA 0.248 4.589 4.340 0.001 0.000 0.272 130 L C 1.118 177.773 176.870 -0.358 0.000 1.197 130 L CA 0.792 55.414 54.840 -0.363 0.000 0.836 130 L CB -0.310 41.449 42.059 -0.499 0.000 1.105 130 L HN 0.076 nan 8.230 nan 0.000 0.477 131 T N -0.515 113.738 114.554 -0.502 0.000 2.906 131 T HA 0.757 5.108 4.350 0.001 0.000 0.295 131 T C -0.647 173.626 174.700 -0.711 0.000 1.075 131 T CA -0.683 61.224 62.100 -0.323 0.000 1.005 131 T CB 1.448 70.333 68.868 0.028 0.000 1.136 131 T HN 0.094 nan 8.240 nan 0.000 0.498 132 F N 0.966 120.885 119.950 -0.052 0.000 2.563 132 F HA 0.736 5.263 4.527 0.000 0.000 0.316 132 F C 0.524 176.380 175.800 0.094 0.000 1.076 132 F CA -0.657 57.276 58.000 -0.111 0.000 0.921 132 F CB 2.647 41.631 39.000 -0.027 0.000 1.209 132 F HN 0.951 nan 8.300 nan 0.000 0.462 133 S N 1.920 117.754 115.700 0.224 0.000 2.595 133 S HA 0.713 5.183 4.470 0.001 0.000 0.281 133 S C -1.177 173.375 174.600 -0.081 0.000 1.117 133 S CA -1.059 57.272 58.200 0.219 0.000 0.873 133 S CB 2.384 65.766 63.200 0.303 0.000 1.108 133 S HN 0.779 nan 8.310 nan 0.000 0.477 134 R N 0.776 121.075 120.500 -0.334 0.000 2.474 134 R HA 0.709 5.049 4.340 0.001 0.000 0.295 134 R C -1.599 174.394 176.300 -0.512 0.000 0.980 134 R CA -0.703 54.862 56.100 -0.892 0.000 0.934 134 R CB 0.628 30.366 30.300 -0.936 0.000 1.101 134 R HN 0.606 nan 8.270 nan 0.000 0.469 135 L N 3.500 124.391 121.223 -0.553 0.000 2.333 135 L HA 0.369 4.710 4.340 0.001 0.000 0.269 135 L C -0.513 176.101 176.870 -0.426 0.000 1.010 135 L CA -0.276 54.385 54.840 -0.299 0.000 0.818 135 L CB 1.648 43.613 42.059 -0.157 0.000 1.306 135 L HN 0.727 nan 8.230 nan 0.000 0.430 136 Y N -0.298 119.968 120.300 -0.057 0.000 2.500 136 Y HA 0.291 4.842 4.550 0.001 0.000 0.246 136 Y C 0.284 176.180 175.900 -0.006 0.000 1.146 136 Y CA -0.372 57.714 58.100 -0.023 0.000 1.230 136 Y CB 0.771 39.225 38.460 -0.010 0.000 1.214 136 Y HN 0.607 nan 8.280 nan 0.000 0.526 137 E N -1.455 118.803 120.200 0.097 0.000 2.423 137 E HA 0.580 4.930 4.350 0.001 0.000 0.280 137 E C -0.021 176.599 176.600 0.033 0.000 1.030 137 E CA -0.752 55.688 56.400 0.067 0.000 0.812 137 E CB 1.827 31.569 29.700 0.070 0.000 1.313 137 E HN 0.084 nan 8.360 nan 0.000 0.456 138 G N 0.996 109.813 108.800 0.028 0.000 2.725 138 G HA2 -0.146 3.815 3.960 0.001 0.000 0.220 138 G HA3 -0.146 3.815 3.960 0.001 0.000 0.220 138 G C -1.044 173.864 174.900 0.013 0.000 1.357 138 G CA -0.324 44.788 45.100 0.019 0.000 0.866 138 G HN 0.557 nan 8.290 nan 0.000 0.548 139 E N 0.548 120.756 120.200 0.013 0.000 2.081 139 E HA 0.575 4.925 4.350 0.001 0.000 0.276 139 E C 0.720 177.324 176.600 0.008 0.000 0.950 139 E CA 0.223 56.632 56.400 0.015 0.000 0.776 139 E CB 1.306 31.019 29.700 0.022 0.000 1.094 139 E HN 1.039 nan 8.360 nan 0.000 0.402 140 A N 3.145 125.964 122.820 -0.003 0.000 2.304 140 A HA 0.159 4.479 4.320 0.001 0.000 0.271 140 A C 0.886 178.471 177.584 0.002 0.000 1.091 140 A CA -0.443 51.581 52.037 -0.022 0.000 0.812 140 A CB 0.485 19.457 19.000 -0.047 0.000 1.056 140 A HN 0.480 nan 8.150 nan 0.000 0.489 141 D N 0.234 120.608 120.400 -0.044 0.000 2.104 141 D HA -0.098 4.542 4.640 0.001 0.000 0.194 141 D C 0.288 176.624 176.300 0.060 0.000 0.994 141 D CA 1.717 55.691 54.000 -0.044 0.000 0.830 141 D CB -0.083 40.461 40.800 -0.427 0.000 0.959 141 D HN 0.517 nan 8.370 nan 0.000 0.452 142 I N 2.027 122.610 120.570 0.023 0.000 2.347 142 I HA 0.092 4.263 4.170 0.001 0.000 0.283 142 I C -0.068 176.112 176.117 0.105 0.000 1.058 142 I CA -0.332 61.028 61.300 0.099 0.000 1.202 142 I CB 0.913 38.962 38.000 0.082 0.000 1.386 142 I HN -0.260 nan 8.210 nan 0.000 0.475 143 M N 7.040 126.707 119.600 0.111 0.000 2.146 143 M HA 0.459 4.940 4.480 0.001 0.000 0.357 143 M C -0.378 176.006 176.300 0.140 0.000 1.261 143 M CA -0.142 55.221 55.300 0.106 0.000 1.106 143 M CB 1.152 33.817 32.600 0.108 0.000 1.612 143 M HN 0.385 nan 8.290 nan 0.000 0.470 144 I N 2.843 123.473 120.570 0.100 0.000 2.378 144 I HA 0.432 4.602 4.170 0.001 0.000 0.291 144 I C 0.025 176.150 176.117 0.012 0.000 0.992 144 I CA -0.241 61.112 61.300 0.088 0.000 1.154 144 I CB 1.796 39.800 38.000 0.007 0.000 1.315 144 I HN 0.769 nan 8.210 nan 0.000 0.448 145 S N 4.664 120.390 115.700 0.043 0.000 2.607 145 S HA 0.700 5.171 4.470 0.001 0.000 0.273 145 S C -1.044 173.439 174.600 -0.194 0.000 1.148 145 S CA -0.848 57.328 58.200 -0.040 0.000 0.833 145 S CB 1.690 64.919 63.200 0.047 0.000 1.130 145 S HN 0.259 nan 8.310 nan 0.000 0.470 146 F N 0.650 120.621 119.950 0.035 0.000 2.450 146 F HA 0.866 5.393 4.527 0.001 0.000 0.332 146 F C 0.654 176.481 175.800 0.044 0.000 1.093 146 F CA -0.088 57.941 58.000 0.048 0.000 1.003 146 F CB 2.039 41.034 39.000 -0.009 0.000 1.151 146 F HN 1.068 nan 8.300 nan 0.000 0.474 147 A N 1.477 124.428 122.820 0.219 0.000 2.609 147 A HA 0.872 5.193 4.320 0.001 0.000 0.291 147 A C -1.946 175.769 177.584 0.217 0.000 1.096 147 A CA -0.736 51.375 52.037 0.123 0.000 0.684 147 A CB 1.630 20.481 19.000 -0.248 0.000 1.282 147 A HN 0.483 nan 8.150 nan 0.000 0.412 148 V N 2.823 122.869 119.914 0.220 0.000 2.638 148 V HA 0.566 4.686 4.120 0.001 0.000 0.306 148 V C 0.591 176.859 176.094 0.290 0.000 1.052 148 V CA -0.741 61.704 62.300 0.241 0.000 0.885 148 V CB 1.533 33.452 31.823 0.160 0.000 0.999 148 V HN 1.076 nan 8.190 nan 0.000 0.424 149 R N 2.007 122.707 120.500 0.332 0.000 3.772 149 R HA -0.204 4.137 4.340 0.001 0.000 0.480 149 R C 0.332 176.830 176.300 0.330 0.000 0.241 149 R CA 1.257 57.531 56.100 0.290 0.000 1.508 149 R CB -0.857 29.550 30.300 0.179 0.000 0.956 149 R HN 0.790 nan 8.270 nan 0.000 0.583 150 E N 3.353 123.668 120.200 0.191 0.000 2.344 150 E HA 0.051 4.402 4.350 0.001 0.000 0.270 150 E C 0.832 177.521 176.600 0.148 0.000 1.021 150 E CA 0.346 56.804 56.400 0.096 0.000 0.887 150 E CB 0.278 29.990 29.700 0.020 0.000 0.997 150 E HN 0.642 nan 8.360 nan 0.000 0.429 151 H N 1.029 120.090 119.070 -0.015 0.000 3.124 151 H HA 0.278 4.834 4.556 0.001 0.000 0.250 151 H C 0.794 176.080 175.328 -0.070 0.000 1.184 151 H CA 0.228 56.258 56.048 -0.031 0.000 1.013 151 H CB 0.465 30.207 29.762 -0.032 0.000 1.891 151 H HN 0.715 nan 8.280 nan 0.000 0.687 152 G N 1.491 110.165 108.800 -0.210 0.000 2.192 152 G HA2 -0.228 3.732 3.960 0.001 0.000 0.193 152 G HA3 -0.228 3.732 3.960 0.001 0.000 0.193 152 G C -0.425 174.324 174.900 -0.251 0.000 0.999 152 G CA 0.147 45.140 45.100 -0.179 0.000 0.659 152 G HN 0.738 nan 8.290 nan 0.000 0.503 153 D N -1.209 118.983 120.400 -0.347 0.000 2.714 153 D HA 0.634 5.274 4.640 0.001 0.000 0.278 153 D C 0.495 176.594 176.300 -0.336 0.000 1.102 153 D CA -1.417 52.424 54.000 -0.265 0.000 1.108 153 D CB -0.110 40.741 40.800 0.084 0.000 1.444 153 D HN -0.079 nan 8.370 nan 0.000 0.568 154 F N -1.512 118.344 119.950 -0.156 0.000 2.773 154 F HA 0.193 4.721 4.527 0.001 0.000 0.304 154 F C 0.014 175.322 175.800 -0.820 0.000 1.129 154 F CA -0.094 57.609 58.000 -0.495 0.000 1.378 154 F CB 0.058 38.667 39.000 -0.650 0.000 1.095 154 F HN 0.136 nan 8.300 nan 0.000 0.565 155 Y N 1.049 121.349 120.300 0.001 0.000 2.837 155 Y HA 0.308 4.859 4.550 0.001 0.000 0.356 155 Y C -2.365 173.537 175.900 0.004 0.000 1.035 155 Y CA -3.691 54.407 58.100 -0.002 0.000 1.165 155 Y CB -0.418 37.974 38.460 -0.112 0.000 1.147 155 Y HN -0.162 nan 8.280 nan 0.000 0.628 156 P HA -0.028 nan 4.420 nan 0.000 0.269 156 P C 0.077 177.505 177.300 0.212 0.000 1.209 156 P CA 0.338 63.497 63.100 0.098 0.000 0.776 156 P CB 0.994 32.747 31.700 0.089 0.000 0.876 157 F N 1.362 121.529 119.950 0.362 0.000 2.408 157 F HA 0.032 4.560 4.527 0.000 0.000 0.303 157 F C 1.738 177.624 175.800 0.142 0.000 1.268 157 F CA 0.118 58.242 58.000 0.206 0.000 1.218 157 F CB 0.417 39.480 39.000 0.105 0.000 1.283 157 F HN 0.345 nan 8.300 nan 0.000 0.545 158 D N -0.700 119.908 120.400 0.347 0.000 2.620 158 D HA 0.339 4.979 4.640 0.001 0.000 0.260 158 D C 0.366 176.734 176.300 0.114 0.000 1.367 158 D CA 0.310 54.426 54.000 0.193 0.000 0.805 158 D CB 0.132 41.035 40.800 0.171 0.000 1.096 158 D HN 0.781 nan 8.370 nan 0.000 0.488 159 G N 1.055 109.917 108.800 0.104 0.000 2.681 159 G HA2 -0.181 3.779 3.960 0.001 0.000 0.220 159 G HA3 -0.181 3.779 3.960 0.001 0.000 0.220 159 G C -2.732 172.164 174.900 -0.006 0.000 1.353 159 G CA -0.764 44.364 45.100 0.046 0.000 0.872 159 G HN 0.246 nan 8.290 nan 0.000 0.557 160 P HA 0.443 nan 4.420 nan 0.000 0.268 160 P C 0.973 178.228 177.300 -0.075 0.000 1.205 160 P CA 1.903 64.960 63.100 -0.072 0.000 0.771 160 P CB 0.641 32.306 31.700 -0.059 0.000 0.858 161 G N 2.524 111.249 108.800 -0.125 0.000 2.697 161 G HA2 -0.288 3.673 3.960 0.001 0.000 0.240 161 G HA3 -0.288 3.673 3.960 0.001 0.000 0.240 161 G C 0.159 175.010 174.900 -0.083 0.000 1.346 161 G CA 0.065 45.095 45.100 -0.116 0.000 0.887 161 G HN 0.658 nan 8.290 nan 0.000 0.569 162 N N -2.490 116.174 118.700 -0.059 0.000 1.347 162 N HA -0.253 4.488 4.740 0.001 0.000 0.148 162 N C 0.823 176.314 175.510 -0.031 0.000 0.780 162 N CA 1.623 54.657 53.050 -0.026 0.000 1.015 162 N CB -1.387 37.105 38.487 0.008 0.000 1.262 162 N HN 1.554 nan 8.380 nan 0.000 0.496 163 V N 2.952 122.880 119.914 0.023 0.000 2.458 163 V HA -0.022 4.098 4.120 0.001 0.000 0.287 163 V C 1.704 177.764 176.094 -0.057 0.000 1.009 163 V CA 0.539 62.874 62.300 0.058 0.000 1.091 163 V CB -0.152 31.800 31.823 0.215 0.000 0.960 163 V HN 0.310 nan 8.190 nan 0.000 0.476 164 L N 4.305 125.471 121.223 -0.095 0.000 2.354 164 L HA 0.507 4.847 4.340 0.001 0.000 0.212 164 L C 0.884 177.679 176.870 -0.126 0.000 1.091 164 L CA 0.874 55.624 54.840 -0.150 0.000 0.828 164 L CB -0.042 41.931 42.059 -0.143 0.000 0.973 164 L HN 0.776 nan 8.230 nan 0.000 0.461 165 A N -0.848 121.893 122.820 -0.131 0.000 2.544 165 A HA 0.584 4.904 4.320 0.001 0.000 0.291 165 A C -1.527 176.057 177.584 -0.000 0.000 1.055 165 A CA -0.637 51.257 52.037 -0.238 0.000 0.651 165 A CB 0.914 19.619 19.000 -0.490 0.000 1.296 165 A HN 0.312 nan 8.150 nan 0.000 0.431 166 H N -1.148 117.960 119.070 0.064 0.000 3.016 166 H HA 0.876 5.432 4.556 0.001 0.000 0.362 166 H C -0.705 174.479 175.328 -0.241 0.000 1.233 166 H CA -0.673 55.332 56.048 -0.072 0.000 1.124 166 H CB 1.823 31.517 29.762 -0.114 0.000 1.850 166 H HN 1.614 nan 8.280 nan 0.000 0.549 167 A N 1.653 124.417 122.820 -0.093 0.000 2.515 167 A HA 0.536 4.857 4.320 0.001 0.000 0.298 167 A C -2.046 175.354 177.584 -0.308 0.000 1.059 167 A CA -0.759 51.196 52.037 -0.137 0.000 0.698 167 A CB 1.525 20.539 19.000 0.023 0.000 1.289 167 A HN 0.554 nan 8.150 nan 0.000 0.404 168 Y N 0.988 121.189 120.300 -0.165 0.000 2.334 168 Y HA 0.542 5.093 4.550 0.001 0.000 0.328 168 Y C 1.094 176.842 175.900 -0.254 0.000 1.130 168 Y CA 0.443 58.403 58.100 -0.233 0.000 1.163 168 Y CB 1.515 39.846 38.460 -0.215 0.000 1.207 168 Y HN 0.925 nan 8.280 nan 0.000 0.471 169 A N 4.447 127.058 122.820 -0.347 0.000 2.429 169 A HA 0.319 4.639 4.320 0.001 0.000 0.242 169 A C -2.430 174.892 177.584 -0.438 0.000 1.088 169 A CA -1.340 50.333 52.037 -0.606 0.000 0.784 169 A CB -0.581 17.629 19.000 -1.317 0.000 1.038 169 A HN 0.509 nan 8.150 nan 0.000 0.501 170 P HA 0.364 nan 4.420 nan 0.000 0.266 170 P C 0.479 177.253 177.300 -0.876 0.000 1.186 170 P CA 1.472 63.919 63.100 -1.088 0.000 0.767 170 P CB 0.441 31.338 31.700 -1.338 0.000 0.820 171 G N 1.722 109.910 108.800 -1.021 0.000 2.369 171 G HA2 0.242 4.202 3.960 0.001 0.000 0.293 171 G HA3 0.242 4.202 3.960 0.001 0.000 0.293 171 G C -3.373 171.404 174.900 -0.206 0.000 1.301 171 G CA -0.810 44.005 45.100 -0.474 0.000 0.913 171 G HN 0.418 nan 8.290 nan 0.000 0.540 172 P HA 0.575 nan 4.420 nan 0.000 0.281 172 P C 1.109 178.399 177.300 -0.017 0.000 1.264 172 P CA 1.312 64.419 63.100 0.011 0.000 0.824 172 P CB 1.413 33.113 31.700 0.001 0.000 1.092 173 G N 1.559 110.367 108.800 0.012 0.000 2.591 173 G HA2 -0.369 3.591 3.960 0.001 0.000 0.298 173 G HA3 -0.369 3.591 3.960 0.001 0.000 0.298 173 G C 0.990 175.858 174.900 -0.053 0.000 1.195 173 G CA 0.321 45.408 45.100 -0.022 0.000 0.989 173 G HN 0.543 nan 8.290 nan 0.000 0.551 174 I N 2.260 122.738 120.570 -0.153 0.000 2.567 174 I HA -0.027 4.144 4.170 0.001 0.000 0.257 174 I C 1.171 177.067 176.117 -0.368 0.000 1.184 174 I CA 0.807 61.925 61.300 -0.303 0.000 1.451 174 I CB -0.467 37.229 38.000 -0.507 0.000 1.089 174 I HN 0.473 nan 8.210 nan 0.000 0.441 175 N N 0.386 118.945 118.700 -0.235 0.000 2.441 175 N HA 0.226 4.966 4.740 0.001 0.000 0.251 175 N C 0.944 176.478 175.510 0.040 0.000 1.242 175 N CA 1.139 54.115 53.050 -0.124 0.000 0.898 175 N CB 0.593 38.974 38.487 -0.176 0.000 1.100 175 N HN 0.317 nan 8.380 nan 0.000 0.443 176 G N 0.358 109.228 108.800 0.116 0.000 2.304 176 G HA2 -0.289 3.671 3.960 0.001 0.000 0.252 176 G HA3 -0.289 3.671 3.960 0.001 0.000 0.252 176 G C -0.238 174.808 174.900 0.243 0.000 1.014 176 G CA 0.200 45.499 45.100 0.333 0.000 0.619 176 G HN 0.606 nan 8.290 nan 0.000 0.525 177 D N 0.978 121.482 120.400 0.173 0.000 2.357 177 D HA 0.642 5.283 4.640 0.001 0.000 0.242 177 D C 0.510 176.862 176.300 0.086 0.000 1.153 177 D CA 1.041 55.123 54.000 0.136 0.000 0.918 177 D CB 1.311 42.172 40.800 0.102 0.000 1.181 177 D HN 1.012 nan 8.370 nan 0.000 0.435 178 A N 1.184 124.041 122.820 0.061 0.000 2.398 178 A HA 0.529 4.849 4.320 0.001 0.000 0.301 178 A C -1.287 176.344 177.584 0.078 0.000 1.041 178 A CA -0.648 51.367 52.037 -0.036 0.000 0.711 178 A CB 0.826 19.839 19.000 0.022 0.000 1.240 178 A HN 0.673 nan 8.150 nan 0.000 0.420 179 H N 0.697 119.736 119.070 -0.051 0.000 2.529 179 H HA 0.578 5.134 4.556 0.001 0.000 0.348 179 H C -1.613 173.547 175.328 -0.280 0.000 1.079 179 H CA -0.498 55.552 56.048 0.003 0.000 1.198 179 H CB 1.875 31.751 29.762 0.190 0.000 1.521 179 H HN 0.553 nan 8.280 nan 0.000 0.514 180 F N 1.245 121.122 119.950 -0.122 0.000 2.467 180 F HA 0.095 4.622 4.527 0.001 0.000 0.336 180 F C 0.343 175.967 175.800 -0.293 0.000 1.123 180 F CA -0.962 56.834 58.000 -0.339 0.000 0.964 180 F CB 1.298 39.748 39.000 -0.915 0.000 1.136 180 F HN 0.519 nan 8.300 nan 0.000 0.447 181 D N 2.649 122.709 120.400 -0.566 0.000 2.346 181 D HA -0.032 4.608 4.640 0.001 0.000 0.260 181 D C 0.608 177.006 176.300 0.164 0.000 1.252 181 D CA 0.427 54.004 54.000 -0.705 0.000 0.895 181 D CB 0.593 40.747 40.800 -1.075 0.000 1.097 181 D HN 0.465 nan 8.370 nan 0.000 0.489 182 D N 2.398 122.947 120.400 0.249 0.000 2.363 182 D HA -0.075 4.566 4.640 0.001 0.000 0.226 182 D C 0.520 176.894 176.300 0.122 0.000 1.020 182 D CA 0.154 54.361 54.000 0.346 0.000 0.892 182 D CB 0.338 41.310 40.800 0.286 0.000 0.900 182 D HN 0.426 nan 8.370 nan 0.000 0.531 183 D N 0.464 120.881 120.400 0.029 0.000 2.371 183 D HA -0.048 4.592 4.640 0.001 0.000 0.221 183 D C 0.395 176.617 176.300 -0.130 0.000 0.986 183 D CA 0.544 54.527 54.000 -0.029 0.000 0.899 183 D CB 0.372 41.166 40.800 -0.010 0.000 0.902 183 D HN 0.267 nan 8.370 nan 0.000 0.530 184 E N 0.284 120.340 120.200 -0.240 0.000 2.318 184 E HA 0.190 4.541 4.350 0.001 0.000 0.265 184 E C 0.009 176.288 176.600 -0.534 0.000 1.069 184 E CA -0.494 55.602 56.400 -0.507 0.000 0.893 184 E CB 0.689 29.800 29.700 -0.981 0.000 1.076 184 E HN -0.092 nan 8.360 nan 0.000 0.414 185 Q N 1.278 120.778 119.800 -0.500 0.000 2.421 185 Q HA 0.186 4.527 4.340 0.001 0.000 0.242 185 Q C -1.592 174.184 176.000 -0.374 0.000 1.024 185 Q CA -0.203 55.409 55.803 -0.319 0.000 0.891 185 Q CB 0.158 28.793 28.738 -0.172 0.000 1.222 185 Q HN 0.362 nan 8.270 nan 0.000 0.483 186 W N 3.218 124.509 121.300 -0.014 0.000 2.266 186 W HA 0.370 5.030 4.660 0.000 0.000 0.317 186 W C 0.418 176.939 176.519 0.004 0.000 1.310 186 W CA -0.262 57.087 57.345 0.008 0.000 1.207 186 W CB 1.046 30.524 29.460 0.030 0.000 1.199 186 W HN 0.557 nan 8.180 nan 0.000 0.544 187 T N -0.860 113.842 114.554 0.246 0.000 2.907 187 T HA 0.357 4.707 4.350 0.001 0.000 0.290 187 T C 0.400 175.202 174.700 0.169 0.000 1.066 187 T CA -1.125 61.070 62.100 0.157 0.000 1.012 187 T CB 2.194 71.118 68.868 0.092 0.000 1.184 187 T HN 0.481 nan 8.240 nan 0.000 0.522 188 K N -0.039 120.430 120.400 0.115 0.000 2.361 188 K HA 0.081 4.401 4.320 0.001 0.000 0.196 188 K C 0.045 176.700 176.600 0.092 0.000 1.039 188 K CA 0.663 57.010 56.287 0.099 0.000 1.001 188 K CB 0.048 32.584 32.500 0.059 0.000 0.795 188 K HN 0.785 nan 8.250 nan 0.000 0.495 189 D N -2.004 118.450 120.400 0.090 0.000 2.658 189 D HA 0.001 4.642 4.640 0.001 0.000 0.243 189 D C 0.458 176.820 176.300 0.104 0.000 1.159 189 D CA -0.398 53.650 54.000 0.080 0.000 1.084 189 D CB 0.173 41.005 40.800 0.053 0.000 1.227 189 D HN -0.063 nan 8.370 nan 0.000 0.636 190 T N -3.928 110.679 114.554 0.088 0.000 3.186 190 T HA 0.132 4.482 4.350 0.001 0.000 0.257 190 T C 1.171 175.918 174.700 0.078 0.000 1.029 190 T CA 0.375 62.535 62.100 0.101 0.000 0.916 190 T CB -0.998 67.919 68.868 0.082 0.000 1.041 190 T HN 0.475 nan 8.240 nan 0.000 0.562 191 T N -1.796 112.792 114.554 0.057 0.000 3.055 191 T HA 0.356 4.706 4.350 0.001 0.000 0.265 191 T C 1.326 176.037 174.700 0.018 0.000 1.111 191 T CA 0.503 62.623 62.100 0.034 0.000 1.118 191 T CB -0.083 68.799 68.868 0.023 0.000 0.909 191 T HN 0.527 nan 8.240 nan 0.000 0.501 192 G N 0.592 109.403 108.800 0.017 0.000 3.356 192 G HA2 0.510 4.470 3.960 0.001 0.000 0.178 192 G HA3 0.510 4.470 3.960 0.001 0.000 0.178 192 G C -1.002 173.870 174.900 -0.047 0.000 1.130 192 G CA -0.532 44.541 45.100 -0.044 0.000 0.800 192 G HN 0.214 nan 8.290 nan 0.000 0.669 193 T N 1.366 115.800 114.554 -0.201 0.000 2.733 193 T HA 0.333 4.683 4.350 0.001 0.000 0.294 193 T C -0.066 174.663 174.700 0.048 0.000 0.956 193 T CA -0.221 61.705 62.100 -0.289 0.000 0.987 193 T CB 0.859 69.201 68.868 -0.877 0.000 0.920 193 T HN 0.413 nan 8.240 nan 0.000 0.470 194 N N 2.825 121.692 118.700 0.278 0.000 2.438 194 N HA 0.054 4.794 4.740 0.001 0.000 0.267 194 N C 1.039 176.816 175.510 0.444 0.000 1.222 194 N CA -0.337 52.924 53.050 0.352 0.000 0.930 194 N CB 0.452 39.143 38.487 0.340 0.000 1.083 194 N HN 0.445 nan 8.380 nan 0.000 0.476 195 L N 5.700 127.196 121.223 0.454 0.000 2.056 195 L HA 0.024 4.364 4.340 0.001 0.000 0.207 195 L C 1.653 178.589 176.870 0.110 0.000 1.078 195 L CA 1.665 56.678 54.840 0.289 0.000 0.749 195 L CB -1.021 41.108 42.059 0.116 0.000 0.901 195 L HN 0.743 nan 8.230 nan 0.000 0.433 196 F N -0.588 119.378 119.950 0.027 0.000 2.126 196 F HA -0.240 4.288 4.527 0.001 0.000 0.299 196 F C 2.195 177.974 175.800 -0.035 0.000 1.096 196 F CA 1.873 59.844 58.000 -0.048 0.000 1.255 196 F CB -0.447 38.500 39.000 -0.088 0.000 0.997 196 F HN 0.127 nan 8.300 nan 0.000 0.479 197 L N -0.031 121.000 121.223 -0.320 0.000 2.027 197 L HA -0.130 4.211 4.340 0.001 0.000 0.206 197 L C 2.303 179.112 176.870 -0.102 0.000 1.074 197 L CA 1.678 56.287 54.840 -0.386 0.000 0.745 197 L CB -0.801 41.272 42.059 0.023 0.000 0.898 197 L HN 0.125 nan 8.230 nan 0.000 0.433 198 V N 0.462 120.468 119.914 0.153 0.000 2.427 198 V HA -0.211 3.910 4.120 0.001 0.000 0.248 198 V C 2.901 179.154 176.094 0.265 0.000 1.051 198 V CA 1.417 63.869 62.300 0.253 0.000 1.048 198 V CB -0.887 31.190 31.823 0.423 0.000 0.666 198 V HN 0.557 nan 8.190 nan 0.000 0.456 199 A N -0.012 122.917 122.820 0.182 0.000 1.930 199 A HA -0.039 4.282 4.320 0.001 0.000 0.217 199 A C 2.428 180.054 177.584 0.069 0.000 1.175 199 A CA 1.809 53.969 52.037 0.204 0.000 0.627 199 A CB -0.668 18.284 19.000 -0.080 0.000 0.815 199 A HN 0.538 nan 8.150 nan 0.000 0.443 200 A N -0.801 121.921 122.820 -0.164 0.000 1.902 200 A HA -0.186 4.134 4.320 0.001 0.000 0.217 200 A C 1.999 179.745 177.584 0.271 0.000 1.181 200 A CA 2.078 54.071 52.037 -0.074 0.000 0.623 200 A CB -0.931 17.737 19.000 -0.553 0.000 0.818 200 A HN 0.783 nan 8.150 nan 0.000 0.443 201 H N -0.287 118.829 119.070 0.076 0.000 2.290 201 H HA -0.117 4.439 4.556 0.000 0.000 0.298 201 H C 1.992 177.311 175.328 -0.015 0.000 1.087 201 H CA 1.978 58.078 56.048 0.087 0.000 1.291 201 H CB 0.092 29.896 29.762 0.070 0.000 1.369 201 H HN 0.381 nan 8.280 nan 0.000 0.492 202 E N 0.371 120.674 120.200 0.172 0.000 2.110 202 E HA -0.131 4.220 4.350 0.001 0.000 0.193 202 E C 2.499 179.113 176.600 0.023 0.000 0.988 202 E CA 1.023 57.479 56.400 0.093 0.000 0.804 202 E CB -0.161 29.533 29.700 -0.009 0.000 0.745 202 E HN 0.633 nan 8.360 nan 0.000 0.458 203 I N 0.799 121.397 120.570 0.047 0.000 2.394 203 I HA -0.146 4.025 4.170 0.001 0.000 0.251 203 I C 2.402 178.346 176.117 -0.288 0.000 1.136 203 I CA 0.921 62.198 61.300 -0.037 0.000 1.425 203 I CB -0.478 37.525 38.000 0.005 0.000 1.079 203 I HN 0.098 nan 8.210 nan 0.000 0.425 204 G N 0.513 109.085 108.800 -0.379 0.000 2.476 204 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 204 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 204 G C 1.495 176.162 174.900 -0.388 0.000 1.164 204 G CA 0.905 45.554 45.100 -0.753 0.000 0.768 204 G HN 0.344 nan 8.290 nan 0.000 0.560 205 H N 0.935 119.911 119.070 -0.156 0.000 2.319 205 H HA -0.027 4.529 4.556 0.001 0.000 0.299 205 H C 3.046 178.384 175.328 0.016 0.000 1.092 205 H CA 1.469 57.533 56.048 0.027 0.000 1.302 205 H CB -0.699 29.074 29.762 0.019 0.000 1.373 205 H HN 0.299 nan 8.280 nan 0.000 0.497 206 S N 0.494 116.270 115.700 0.126 0.000 2.440 206 S HA -0.068 4.403 4.470 0.001 0.000 0.238 206 S C 2.197 176.976 174.600 0.299 0.000 1.010 206 S CA 0.684 58.989 58.200 0.174 0.000 0.972 206 S CB -0.115 63.197 63.200 0.187 0.000 0.774 206 S HN 0.287 nan 8.310 nan 0.000 0.501 207 L N -0.338 120.982 121.223 0.162 0.000 2.554 207 L HA 0.302 4.643 4.340 0.001 0.000 0.225 207 L C 1.681 178.694 176.870 0.239 0.000 1.104 207 L CA 0.478 55.490 54.840 0.287 0.000 0.866 207 L CB 0.086 42.159 42.059 0.023 0.000 1.047 207 L HN 0.489 nan 8.230 nan 0.000 0.468 208 G N 0.039 108.909 108.800 0.118 0.000 2.227 208 G HA2 -0.149 3.811 3.960 0.001 0.000 0.168 208 G HA3 -0.149 3.811 3.960 0.001 0.000 0.168 208 G C -0.040 175.064 174.900 0.339 0.000 1.006 208 G CA -0.664 44.529 45.100 0.154 0.000 0.684 208 G HN 0.073 nan 8.290 nan 0.000 0.489 209 L N 1.180 122.534 121.223 0.218 0.000 2.289 209 L HA 0.741 5.081 4.340 0.001 0.000 0.285 209 L C 0.708 177.639 176.870 0.102 0.000 1.049 209 L CA -1.099 53.810 54.840 0.116 0.000 0.804 209 L CB 1.078 43.089 42.059 -0.081 0.000 1.195 209 L HN 0.164 nan 8.230 nan 0.000 0.428 210 F N 1.952 121.666 119.950 -0.393 0.000 2.363 210 F HA 0.396 4.923 4.527 -0.000 0.000 0.332 210 F C 0.451 176.051 175.800 -0.333 0.000 1.039 210 F CA -0.622 56.905 58.000 -0.788 0.000 1.127 210 F CB 0.494 38.720 39.000 -1.290 0.000 1.701 210 F HN 0.339 nan 8.300 nan 0.000 0.532 211 H N 0.053 118.262 119.070 -1.435 0.000 2.629 211 H HA 0.341 4.897 4.556 0.000 0.000 0.357 211 H C -0.363 174.741 175.328 -0.373 0.000 1.121 211 H CA 0.098 55.706 56.048 -0.733 0.000 1.406 211 H CB 1.025 30.326 29.762 -0.770 0.000 1.456 211 H HN 0.474 nan 8.280 nan 0.000 0.579 212 S N 1.013 116.742 115.700 0.049 0.000 2.617 212 S HA 0.454 4.925 4.470 0.001 0.000 0.283 212 S C 1.061 175.775 174.600 0.190 0.000 1.189 212 S CA -0.274 58.005 58.200 0.132 0.000 1.036 212 S CB 0.991 64.319 63.200 0.214 0.000 1.014 212 S HN 0.768 nan 8.310 nan 0.000 0.522 213 A N 3.194 126.104 122.820 0.151 0.000 2.169 213 A HA 0.169 4.490 4.320 0.001 0.000 0.212 213 A C 0.980 178.681 177.584 0.195 0.000 1.153 213 A CA 0.148 52.294 52.037 0.181 0.000 0.756 213 A CB -0.479 18.575 19.000 0.091 0.000 0.813 213 A HN 0.759 nan 8.150 nan 0.000 0.471 214 N N 0.419 119.206 118.700 0.145 0.000 2.458 214 N HA 0.076 4.816 4.740 0.001 0.000 0.270 214 N C 0.576 175.989 175.510 -0.161 0.000 1.102 214 N CA 0.387 53.451 53.050 0.022 0.000 0.967 214 N CB 1.031 39.550 38.487 0.053 0.000 1.078 214 N HN 0.103 nan 8.380 nan 0.000 0.471 215 T N 2.239 116.559 114.554 -0.391 0.000 2.962 215 T HA -0.039 4.311 4.350 0.001 0.000 0.270 215 T C 0.754 175.240 174.700 -0.358 0.000 1.088 215 T CA 1.047 62.699 62.100 -0.747 0.000 1.127 215 T CB 0.147 68.717 68.868 -0.496 0.000 0.883 215 T HN 0.524 nan 8.240 nan 0.000 0.493 216 E N 0.614 120.726 120.200 -0.148 0.000 2.476 216 E HA 0.340 4.690 4.350 0.001 0.000 0.196 216 E C 0.445 177.056 176.600 0.018 0.000 1.029 216 E CA -0.171 56.201 56.400 -0.046 0.000 0.896 216 E CB 0.298 29.969 29.700 -0.047 0.000 1.012 216 E HN 0.408 nan 8.360 nan 0.000 0.475 217 A N 1.203 124.058 122.820 0.058 0.000 2.354 217 A HA 0.182 4.503 4.320 0.001 0.000 0.269 217 A C 1.151 178.872 177.584 0.227 0.000 1.109 217 A CA -0.404 51.717 52.037 0.141 0.000 0.800 217 A CB 0.521 19.634 19.000 0.188 0.000 1.045 217 A HN 0.181 nan 8.150 nan 0.000 0.489 218 L N 2.284 123.646 121.223 0.233 0.000 2.079 218 L HA -0.127 4.214 4.340 0.001 0.000 0.210 218 L C 1.754 178.880 176.870 0.427 0.000 1.081 218 L CA 2.002 57.041 54.840 0.332 0.000 0.752 218 L CB -0.475 41.776 42.059 0.319 0.000 0.896 218 L HN 0.678 nan 8.230 nan 0.000 0.433 219 M N -1.241 118.546 119.600 0.312 0.000 2.682 219 M HA -0.011 4.470 4.480 0.001 0.000 0.235 219 M C -0.035 176.481 176.300 0.361 0.000 1.114 219 M CA -0.106 55.307 55.300 0.188 0.000 1.053 219 M CB -1.653 30.971 32.600 0.041 0.000 1.599 219 M HN 0.171 nan 8.290 nan 0.000 0.520 220 Y N 3.265 123.704 120.300 0.230 0.000 2.442 220 Y HA 0.145 4.695 4.550 0.001 0.000 0.330 220 Y C -1.330 174.648 175.900 0.129 0.000 1.129 220 Y CA -1.948 56.233 58.100 0.136 0.000 1.365 220 Y CB 0.597 39.099 38.460 0.070 0.000 1.233 220 Y HN 0.055 nan 8.280 nan 0.000 0.529 221 P HA -0.146 nan 4.420 nan 0.000 0.229 221 P C -0.125 176.948 177.300 -0.378 0.000 1.150 221 P CA 1.074 63.863 63.100 -0.518 0.000 0.765 221 P CB 0.068 31.265 31.700 -0.839 0.000 0.783 222 L N 0.072 121.119 121.223 -0.295 0.000 2.288 222 L HA 0.264 4.604 4.340 0.001 0.000 0.283 222 L C -0.124 176.569 176.870 -0.296 0.000 1.072 222 L CA -1.157 53.560 54.840 -0.205 0.000 0.862 222 L CB -0.113 41.938 42.059 -0.013 0.000 1.245 222 L HN -0.137 nan 8.230 nan 0.000 0.432 223 Y N 4.093 124.230 120.300 -0.272 0.000 2.650 223 Y HA 0.106 4.657 4.550 0.001 0.000 0.342 223 Y C -0.065 175.725 175.900 -0.183 0.000 1.110 223 Y CA -0.095 57.882 58.100 -0.206 0.000 1.438 223 Y CB -0.101 38.283 38.460 -0.126 0.000 1.181 223 Y HN 0.550 nan 8.280 nan 0.000 0.526 224 H N 1.402 120.238 119.070 -0.389 0.000 2.525 224 H HA 0.338 4.894 4.556 0.000 0.000 0.340 224 H C 0.224 175.177 175.328 -0.625 0.000 1.168 224 H CA -0.920 54.957 56.048 -0.284 0.000 1.247 224 H CB 1.126 30.795 29.762 -0.154 0.000 1.568 224 H HN 0.468 nan 8.280 nan 0.000 0.536 225 S N 2.038 117.640 115.700 -0.163 0.000 3.864 225 S HA 0.040 4.510 4.470 0.001 0.000 0.202 225 S C 0.106 174.659 174.600 -0.078 0.000 1.402 225 S CA -0.384 57.742 58.200 -0.125 0.000 1.072 225 S CB -0.988 62.252 63.200 0.066 0.000 1.383 225 S HN 0.323 nan 8.310 nan 0.000 0.458 226 L N 3.064 124.214 121.223 -0.122 0.000 2.891 226 L HA -0.072 4.268 4.340 0.001 0.000 0.290 226 L C 2.073 178.954 176.870 0.019 0.000 1.093 226 L CA 0.148 54.978 54.840 -0.017 0.000 1.108 226 L CB -0.534 41.546 42.059 0.035 0.000 1.488 226 L HN 0.545 nan 8.230 nan 0.000 0.447 227 T N -1.535 113.030 114.554 0.018 0.000 2.759 227 T HA -0.191 4.159 4.350 0.001 0.000 0.269 227 T C 0.770 175.495 174.700 0.041 0.000 1.042 227 T CA 0.937 63.056 62.100 0.031 0.000 1.140 227 T CB -0.448 68.432 68.868 0.020 0.000 0.864 227 T HN 0.641 nan 8.240 nan 0.000 0.455 228 D N 1.846 122.270 120.400 0.040 0.000 2.545 228 D HA 0.166 4.807 4.640 0.001 0.000 0.227 228 D C 0.823 177.180 176.300 0.094 0.000 1.150 228 D CA -0.361 53.670 54.000 0.052 0.000 1.046 228 D CB -0.279 40.541 40.800 0.034 0.000 1.098 228 D HN 0.390 nan 8.370 nan 0.000 0.502 229 L N 0.949 122.230 121.223 0.097 0.000 2.509 229 L HA -0.048 4.293 4.340 0.001 0.000 0.222 229 L C 2.249 179.185 176.870 0.110 0.000 1.123 229 L CA 0.736 55.658 54.840 0.136 0.000 0.856 229 L CB -0.373 41.743 42.059 0.096 0.000 0.985 229 L HN 0.349 nan 8.230 nan 0.000 0.456 230 T N -2.580 112.014 114.554 0.066 0.000 2.849 230 T HA -0.178 4.173 4.350 0.001 0.000 0.270 230 T C 1.822 176.556 174.700 0.056 0.000 1.066 230 T CA 0.837 62.962 62.100 0.041 0.000 1.130 230 T CB -0.192 68.690 68.868 0.023 0.000 0.864 230 T HN 0.264 nan 8.240 nan 0.000 0.481 231 R N -0.114 120.434 120.500 0.079 0.000 2.334 231 R HA 0.314 4.655 4.340 0.001 0.000 0.216 231 R C 0.100 176.448 176.300 0.079 0.000 0.905 231 R CA -0.456 55.679 56.100 0.058 0.000 1.064 231 R CB -0.368 29.953 30.300 0.034 0.000 1.046 231 R HN 0.460 nan 8.270 nan 0.000 0.508 232 F N 2.325 122.288 119.950 0.021 0.000 2.607 232 F HA -0.004 4.524 4.527 0.002 0.000 0.374 232 F C 0.423 176.237 175.800 0.024 0.000 1.104 232 F CA 0.618 58.648 58.000 0.051 0.000 1.296 232 F CB 0.333 39.413 39.000 0.133 0.000 1.085 232 F HN -0.178 nan 8.300 nan 0.000 0.584 233 R N 6.316 126.220 120.500 -0.994 0.000 2.584 233 R HA 0.386 4.726 4.340 0.001 0.000 0.276 233 R C -1.665 174.088 176.300 -0.913 0.000 1.046 233 R CA -0.901 54.789 56.100 -0.683 0.000 0.906 233 R CB 1.187 31.297 30.300 -0.316 0.000 1.215 233 R HN 0.793 nan 8.270 nan 0.000 0.449 234 L N 3.685 124.560 121.223 -0.581 0.000 2.499 234 L HA 0.110 4.451 4.340 0.001 0.000 0.273 234 L C 0.537 177.249 176.870 -0.263 0.000 1.195 234 L CA 0.269 54.865 54.840 -0.406 0.000 0.882 234 L CB 1.067 42.948 42.059 -0.297 0.000 1.133 234 L HN 0.817 nan 8.230 nan 0.000 0.483 235 S N 2.610 118.199 115.700 -0.184 0.000 2.593 235 S HA 0.050 4.521 4.470 0.001 0.000 0.269 235 S C 0.733 175.312 174.600 -0.035 0.000 1.334 235 S CA -0.451 57.693 58.200 -0.094 0.000 1.015 235 S CB 1.331 64.508 63.200 -0.038 0.000 0.912 235 S HN 0.719 nan 8.310 nan 0.000 0.541 236 Q N 0.380 120.172 119.800 -0.014 0.000 2.135 236 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 236 Q C 1.606 177.644 176.000 0.064 0.000 0.981 236 Q CA 2.057 57.872 55.803 0.019 0.000 0.856 236 Q CB -0.308 28.443 28.738 0.022 0.000 0.902 236 Q HN 0.975 nan 8.270 nan 0.000 0.425 237 D N 0.256 120.712 120.400 0.093 0.000 2.144 237 D HA -0.186 4.455 4.640 0.001 0.000 0.199 237 D C 1.259 177.668 176.300 0.182 0.000 0.984 237 D CA 1.375 55.484 54.000 0.183 0.000 0.834 237 D CB 0.076 40.987 40.800 0.184 0.000 0.955 237 D HN 0.170 nan 8.370 nan 0.000 0.465 238 D N -0.034 120.451 120.400 0.142 0.000 2.117 238 D HA -0.112 4.529 4.640 0.001 0.000 0.198 238 D C 2.302 178.700 176.300 0.162 0.000 0.982 238 D CA 0.703 54.821 54.000 0.197 0.000 0.828 238 D CB -0.094 40.814 40.800 0.180 0.000 0.967 238 D HN 0.412 nan 8.370 nan 0.000 0.464 239 I N 1.391 122.008 120.570 0.078 0.000 2.252 239 I HA -0.231 3.939 4.170 0.001 0.000 0.245 239 I C 2.022 178.134 176.117 -0.008 0.000 1.102 239 I CA 0.683 62.021 61.300 0.063 0.000 1.385 239 I CB -0.266 37.751 38.000 0.029 0.000 1.064 239 I HN -0.084 nan 8.210 nan 0.000 0.414 240 N N 1.406 120.077 118.700 -0.047 0.000 2.084 240 N HA -0.129 4.611 4.740 0.001 0.000 0.190 240 N C 1.934 177.061 175.510 -0.638 0.000 1.030 240 N CA 1.732 54.691 53.050 -0.152 0.000 0.849 240 N CB -0.885 37.643 38.487 0.068 0.000 1.012 240 N HN 0.401 nan 8.380 nan 0.000 0.423 241 G N 1.124 109.311 108.800 -1.022 0.000 2.459 241 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 241 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 241 G C 1.605 176.166 174.900 -0.565 0.000 1.183 241 G CA 0.566 44.731 45.100 -1.557 0.000 0.776 241 G HN 0.280 nan 8.290 nan 0.000 0.552 242 I N 0.492 120.962 120.570 -0.166 0.000 2.394 242 I HA -0.074 4.096 4.170 0.001 0.000 0.251 242 I C 2.771 178.913 176.117 0.041 0.000 1.136 242 I CA 1.232 62.551 61.300 0.032 0.000 1.425 242 I CB -0.123 38.059 38.000 0.304 0.000 1.079 242 I HN 0.236 nan 8.210 nan 0.000 0.425 243 Q N -0.635 119.159 119.800 -0.010 0.000 2.245 243 Q HA -0.120 4.220 4.340 0.001 0.000 0.201 243 Q C 2.298 178.271 176.000 -0.045 0.000 0.955 243 Q CA 1.392 57.205 55.803 0.018 0.000 0.870 243 Q CB -0.161 28.590 28.738 0.022 0.000 0.945 243 Q HN 0.666 nan 8.270 nan 0.000 0.461 244 S N 0.182 115.794 115.700 -0.146 0.000 2.423 244 S HA -0.083 4.387 4.470 0.001 0.000 0.231 244 S C 1.813 176.335 174.600 -0.130 0.000 1.014 244 S CA 0.675 58.807 58.200 -0.113 0.000 0.965 244 S CB -0.162 62.954 63.200 -0.140 0.000 0.785 244 S HN 0.277 nan 8.310 nan 0.000 0.495 245 L N -1.410 119.674 121.223 -0.231 0.000 2.145 245 L HA 0.201 4.541 4.340 0.001 0.000 0.201 245 L C 1.764 178.339 176.870 -0.491 0.000 1.075 245 L CA 1.021 55.583 54.840 -0.464 0.000 0.773 245 L CB -0.236 41.335 42.059 -0.812 0.000 0.936 245 L HN 0.327 nan 8.230 nan 0.000 0.451 246 Y N -0.722 119.592 120.300 0.022 0.000 2.500 246 Y HA 0.464 5.014 4.550 0.002 0.000 0.246 246 Y C 1.139 177.056 175.900 0.029 0.000 1.146 246 Y CA 0.008 58.129 58.100 0.034 0.000 1.230 246 Y CB 0.623 39.110 38.460 0.046 0.000 1.214 246 Y HN 0.167 nan 8.280 nan 0.000 0.526 247 G N 1.598 110.470 108.800 0.121 0.000 2.795 247 G HA2 -0.180 3.780 3.960 0.001 0.000 0.664 247 G HA3 -0.180 3.780 3.960 0.001 0.000 0.664 247 G C -2.984 171.975 174.900 0.099 0.000 1.381 247 G CA -0.996 44.158 45.100 0.089 0.000 0.853 247 G HN -0.004 nan 8.290 nan 0.000 0.545 248 P HA 0.451 nan 4.420 nan 0.000 0.282 248 P C -2.705 174.634 177.300 0.065 0.000 1.287 248 P CA -1.425 61.715 63.100 0.068 0.000 0.792 248 P CB 0.154 31.884 31.700 0.049 0.000 1.163 249 P HA 0.205 nan 4.420 nan 0.000 0.271 249 P C -1.802 175.522 177.300 0.039 0.000 1.216 249 P CA -1.012 62.118 63.100 0.049 0.000 0.776 249 P CB -0.888 30.840 31.700 0.047 0.000 0.881 250 P HA -0.029 nan 4.420 nan 0.000 0.220 250 P C -0.749 176.565 177.300 0.024 0.000 1.148 250 P CA 1.434 64.551 63.100 0.028 0.000 0.803 250 P CB 0.354 32.069 31.700 0.024 0.000 0.782 251 D N 0.000 120.414 120.400 0.024 0.000 6.856 251 D HA 0.000 4.641 4.640 0.001 0.000 0.175 251 D CA 0.000 54.012 54.000 0.020 0.000 0.868 251 D CB 0.000 40.810 40.800 0.017 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683