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 1bqo_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 0.000 175.800 175.800 -0.001 0.000 0.967 83 F CA 0.000 58.010 58.000 0.017 0.000 1.383 83 F CB 0.000 39.020 39.000 0.033 0.000 1.145 84 R N 0.974 121.632 120.500 0.264 0.000 2.621 84 R HA 0.706 5.045 4.340 -0.002 0.000 0.284 84 R C -1.509 174.903 176.300 0.187 0.000 0.998 84 R CA -0.658 55.538 56.100 0.159 0.000 0.895 84 R CB 2.448 32.805 30.300 0.094 0.000 1.195 84 R HN 0.983 nan 8.270 nan 0.000 0.450 85 T N 0.277 114.923 114.554 0.153 0.000 2.797 85 T HA 0.441 4.790 4.350 -0.002 0.000 0.279 85 T C 0.220 174.915 174.700 -0.010 0.000 0.991 85 T CA -0.648 61.503 62.100 0.086 0.000 0.979 85 T CB 0.624 69.585 68.868 0.154 0.000 0.943 85 T HN 0.198 nan 8.240 nan 0.000 0.444 86 F N 3.619 123.569 119.950 -0.001 0.000 2.657 86 F HA 0.206 4.733 4.527 0.000 0.000 0.347 86 F C -1.187 174.546 175.800 -0.113 0.000 1.180 86 F CA -1.160 56.759 58.000 -0.136 0.000 1.383 86 F CB -0.091 38.803 39.000 -0.176 0.000 1.077 86 F HN 0.438 nan 8.300 nan 0.000 0.622 87 P HA 0.080 nan 4.420 nan 0.000 0.268 87 P C 0.326 177.625 177.300 -0.002 0.000 1.204 87 P CA 0.492 63.593 63.100 0.002 0.000 0.768 87 P CB 0.726 32.406 31.700 -0.033 0.000 0.842 88 G N 3.812 112.605 108.800 -0.012 0.000 2.283 88 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.280 88 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.280 88 G C 0.592 175.480 174.900 -0.020 0.000 1.029 88 G CA 0.088 45.175 45.100 -0.021 0.000 0.840 88 G HN 0.679 nan 8.290 nan 0.000 0.505 89 I N -0.201 120.371 120.570 0.004 0.000 2.758 89 I HA -0.186 3.983 4.170 -0.002 0.000 0.126 89 I C -0.993 175.102 176.117 -0.035 0.000 0.885 89 I CA 0.694 61.997 61.300 0.005 0.000 2.785 89 I CB -0.864 37.130 38.000 -0.010 0.000 0.581 89 I HN 0.251 nan 8.210 nan 0.000 0.352 90 P HA 0.193 nan 4.420 nan 0.000 0.271 90 P C -0.597 176.615 177.300 -0.146 0.000 1.233 90 P CA 0.042 63.065 63.100 -0.130 0.000 0.764 90 P CB 0.883 32.461 31.700 -0.203 0.000 0.825 91 K N 2.070 122.392 120.400 -0.130 0.000 2.482 91 K HA 0.515 4.834 4.320 -0.002 0.000 0.257 91 K C -1.062 175.561 176.600 0.040 0.000 0.969 91 K CA -1.049 55.208 56.287 -0.051 0.000 0.842 91 K CB 0.939 33.372 32.500 -0.111 0.000 1.359 91 K HN 0.126 nan 8.250 nan 0.000 0.441 92 W N 1.838 123.278 121.300 0.234 0.000 2.193 92 W HA 0.223 4.882 4.660 -0.002 0.000 0.338 92 W C 1.600 178.209 176.519 0.150 0.000 1.310 92 W CA -0.231 57.200 57.345 0.142 0.000 1.243 92 W CB 0.548 30.050 29.460 0.070 0.000 1.165 92 W HN 0.696 nan 8.180 nan 0.000 0.566 93 R N 1.697 122.387 120.500 0.317 0.000 2.161 93 R HA -0.051 4.288 4.340 -0.002 0.000 0.213 93 R C 0.774 177.177 176.300 0.170 0.000 1.055 93 R CA 0.712 56.931 56.100 0.198 0.000 0.996 93 R CB 0.032 30.409 30.300 0.127 0.000 0.901 93 R HN 0.486 nan 8.270 nan 0.000 0.456 94 K N -1.098 119.401 120.400 0.165 0.000 2.090 94 K HA 0.183 4.503 4.320 -0.002 0.000 0.249 94 K C 0.057 176.653 176.600 -0.006 0.000 0.995 94 K CA -0.407 55.921 56.287 0.068 0.000 0.914 94 K CB 1.495 34.017 32.500 0.036 0.000 1.057 94 K HN -0.309 nan 8.250 nan 0.000 0.462 95 T N -0.534 113.993 114.554 -0.045 0.000 3.010 95 T HA -0.059 4.290 4.350 -0.002 0.000 0.252 95 T C 0.054 174.618 174.700 -0.226 0.000 1.047 95 T CA 0.646 62.672 62.100 -0.122 0.000 1.140 95 T CB -0.229 68.605 68.868 -0.056 0.000 0.885 95 T HN 0.539 nan 8.240 nan 0.000 0.464 96 H N 1.081 120.002 119.070 -0.249 0.000 2.517 96 H HA 0.524 5.079 4.556 -0.002 0.000 0.317 96 H C -1.187 173.942 175.328 -0.331 0.000 1.080 96 H CA -0.351 55.519 56.048 -0.297 0.000 1.301 96 H CB 0.313 29.968 29.762 -0.178 0.000 1.425 96 H HN 0.173 nan 8.280 nan 0.000 0.471 97 L N 4.188 124.832 121.223 -0.966 0.000 2.362 97 L HA 0.271 4.610 4.340 -0.002 0.000 0.271 97 L C 0.461 177.043 176.870 -0.480 0.000 1.002 97 L CA -0.923 53.502 54.840 -0.692 0.000 0.818 97 L CB 2.240 43.881 42.059 -0.697 0.000 1.298 97 L HN 0.646 nan 8.230 nan 0.000 0.420 98 T N -1.246 113.151 114.554 -0.263 0.000 2.928 98 T HA 0.630 4.979 4.350 -0.002 0.000 0.284 98 T C -0.718 173.991 174.700 0.016 0.000 1.008 98 T CA -0.528 61.512 62.100 -0.101 0.000 1.057 98 T CB 1.382 70.198 68.868 -0.087 0.000 1.018 98 T HN 0.465 nan 8.240 nan 0.000 0.493 99 Y N -0.104 120.144 120.300 -0.087 0.000 2.545 99 Y HA 0.814 5.363 4.550 -0.001 0.000 0.348 99 Y C -0.595 175.233 175.900 -0.121 0.000 1.002 99 Y CA -1.586 56.457 58.100 -0.095 0.000 1.039 99 Y CB 1.785 40.177 38.460 -0.112 0.000 1.271 99 Y HN 0.971 nan 8.280 nan 0.000 0.467 100 R N 3.854 124.338 120.500 -0.027 0.000 2.564 100 R HA 0.599 4.938 4.340 -0.002 0.000 0.284 100 R C -2.021 174.273 176.300 -0.009 0.000 1.031 100 R CA -0.758 55.269 56.100 -0.122 0.000 0.904 100 R CB 1.506 31.749 30.300 -0.094 0.000 1.199 100 R HN 0.980 nan 8.270 nan 0.000 0.443 101 I N 5.802 126.347 120.570 -0.040 0.000 2.282 101 I HA 0.110 4.279 4.170 -0.002 0.000 0.290 101 I C 1.248 177.303 176.117 -0.102 0.000 1.090 101 I CA -0.428 60.817 61.300 -0.092 0.000 1.231 101 I CB 1.648 39.566 38.000 -0.135 0.000 1.434 101 I HN 0.531 nan 8.210 nan 0.000 0.487 102 V N 5.226 125.100 119.914 -0.067 0.000 2.407 102 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 102 V C 0.704 176.796 176.094 -0.003 0.000 1.055 102 V CA 1.522 63.815 62.300 -0.011 0.000 1.049 102 V CB -1.174 30.658 31.823 0.016 0.000 0.662 102 V HN 0.989 nan 8.190 nan 0.000 0.455 103 N N -2.230 116.424 118.700 -0.077 0.000 3.039 103 N HA 0.368 5.108 4.740 -0.002 0.000 0.257 103 N C -1.539 173.887 175.510 -0.140 0.000 1.497 103 N CA -0.944 52.114 53.050 0.013 0.000 0.861 103 N CB 1.198 39.755 38.487 0.116 0.000 1.479 103 N HN 0.036 nan 8.380 nan 0.000 0.547 104 Y N -1.442 118.948 120.300 0.150 0.000 2.512 104 Y HA 0.554 5.103 4.550 -0.001 0.000 0.348 104 Y C 0.464 176.242 175.900 -0.203 0.000 0.990 104 Y CA -0.851 57.266 58.100 0.028 0.000 1.033 104 Y CB 2.382 40.841 38.460 -0.003 0.000 1.259 104 Y HN 0.632 nan 8.280 nan 0.000 0.461 105 T N 4.064 118.310 114.554 -0.514 0.000 2.910 105 T HA 0.183 4.532 4.350 -0.002 0.000 0.293 105 T C -1.450 173.128 174.700 -0.203 0.000 1.015 105 T CA -1.837 59.923 62.100 -0.567 0.000 1.094 105 T CB 0.761 69.026 68.868 -1.005 0.000 0.968 105 T HN 0.527 nan 8.240 nan 0.000 0.521 106 P HA 0.021 nan 4.420 nan 0.000 0.225 106 P C 0.546 177.821 177.300 -0.042 0.000 1.156 106 P CA 0.647 63.718 63.100 -0.047 0.000 0.787 106 P CB 0.262 31.950 31.700 -0.021 0.000 0.802 107 D N 0.372 120.746 120.400 -0.044 0.000 2.123 107 D HA -0.056 4.583 4.640 -0.002 0.000 0.196 107 D C 1.163 177.459 176.300 -0.007 0.000 0.992 107 D CA 1.054 55.048 54.000 -0.010 0.000 0.833 107 D CB -0.307 40.516 40.800 0.038 0.000 0.954 107 D HN 0.281 nan 8.370 nan 0.000 0.455 108 L N -0.365 120.846 121.223 -0.020 0.000 2.301 108 L HA 0.436 4.775 4.340 -0.002 0.000 0.264 108 L C -2.377 174.485 176.870 -0.015 0.000 1.016 108 L CA -2.254 52.584 54.840 -0.003 0.000 0.821 108 L CB 1.890 43.963 42.059 0.022 0.000 1.346 108 L HN -0.324 nan 8.230 nan 0.000 0.429 109 P HA 0.140 nan 4.420 nan 0.000 0.271 109 P C -0.126 177.151 177.300 -0.037 0.000 1.216 109 P CA -0.304 62.776 63.100 -0.033 0.000 0.776 109 P CB 0.631 32.316 31.700 -0.024 0.000 0.881 110 K N 1.721 122.049 120.400 -0.120 0.000 2.089 110 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 110 K C 1.402 177.974 176.600 -0.048 0.000 1.048 110 K CA 2.006 58.152 56.287 -0.236 0.000 0.926 110 K CB -0.380 31.756 32.500 -0.607 0.000 0.714 110 K HN 0.654 nan 8.250 nan 0.000 0.448 111 D N 0.694 121.071 120.400 -0.038 0.000 2.218 111 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 111 D C 1.774 178.105 176.300 0.051 0.000 0.976 111 D CA 1.236 55.248 54.000 0.020 0.000 0.853 111 D CB -0.076 40.724 40.800 0.000 0.000 0.939 111 D HN 0.211 nan 8.370 nan 0.000 0.481 112 A N 1.191 124.037 122.820 0.043 0.000 1.929 112 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 112 A C 2.616 180.246 177.584 0.076 0.000 1.176 112 A CA 0.892 52.959 52.037 0.049 0.000 0.628 112 A CB -0.659 18.364 19.000 0.038 0.000 0.816 112 A HN 0.179 nan 8.150 nan 0.000 0.444 113 V N 0.737 120.722 119.914 0.118 0.000 2.295 113 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 113 V C 2.178 178.350 176.094 0.131 0.000 1.049 113 V CA 2.252 64.638 62.300 0.143 0.000 1.024 113 V CB -0.833 31.161 31.823 0.286 0.000 0.648 113 V HN 0.484 nan 8.190 nan 0.000 0.447 114 D N 0.360 120.877 120.400 0.195 0.000 2.104 114 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 114 D C 2.444 178.802 176.300 0.096 0.000 0.994 114 D CA 1.887 55.991 54.000 0.174 0.000 0.830 114 D CB -0.372 40.547 40.800 0.198 0.000 0.959 114 D HN 0.405 nan 8.370 nan 0.000 0.452 115 S N 0.656 116.401 115.700 0.075 0.000 2.359 115 S HA -0.158 4.311 4.470 -0.002 0.000 0.224 115 S C 2.149 176.771 174.600 0.036 0.000 1.035 115 S CA 1.220 59.445 58.200 0.041 0.000 1.018 115 S CB -0.344 62.869 63.200 0.022 0.000 0.876 115 S HN 0.394 nan 8.310 nan 0.000 0.448 116 A N 1.154 124.007 122.820 0.055 0.000 1.908 116 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 116 A C 2.348 179.987 177.584 0.092 0.000 1.181 116 A CA 1.692 53.797 52.037 0.113 0.000 0.627 116 A CB -0.868 18.188 19.000 0.092 0.000 0.818 116 A HN 0.362 nan 8.150 nan 0.000 0.445 117 V N -0.202 119.700 119.914 -0.020 0.000 2.323 117 V HA -0.228 3.892 4.120 -0.002 0.000 0.244 117 V C 2.345 178.336 176.094 -0.171 0.000 1.041 117 V CA 2.118 64.340 62.300 -0.131 0.000 1.025 117 V CB -0.909 30.803 31.823 -0.186 0.000 0.656 117 V HN 0.630 nan 8.190 nan 0.000 0.451 118 E N 0.264 120.406 120.200 -0.096 0.000 2.085 118 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 118 E C 2.272 178.851 176.600 -0.036 0.000 0.994 118 E CA 1.349 57.700 56.400 -0.083 0.000 0.801 118 E CB -0.151 29.560 29.700 0.019 0.000 0.743 118 E HN 0.575 nan 8.360 nan 0.000 0.453 119 K N 0.291 120.709 120.400 0.031 0.000 2.103 119 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 119 K C 2.219 178.975 176.600 0.260 0.000 1.052 119 K CA 0.819 57.158 56.287 0.088 0.000 0.945 119 K CB -0.039 32.426 32.500 -0.058 0.000 0.722 119 K HN 0.041 nan 8.250 nan 0.000 0.443 120 A N 1.649 124.623 122.820 0.257 0.000 1.908 120 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 120 A C 2.114 179.733 177.584 0.059 0.000 1.181 120 A CA 1.330 53.444 52.037 0.127 0.000 0.627 120 A CB -0.590 18.411 19.000 0.002 0.000 0.818 120 A HN 0.153 nan 8.150 nan 0.000 0.445 121 L N -1.155 119.999 121.223 -0.115 0.000 2.179 121 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 121 L C 2.475 179.320 176.870 -0.042 0.000 1.096 121 L CA 1.406 56.063 54.840 -0.305 0.000 0.779 121 L CB -0.265 41.315 42.059 -0.798 0.000 0.922 121 L HN 0.297 nan 8.230 nan 0.000 0.443 122 K N 0.374 120.783 120.400 0.016 0.000 2.097 122 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 122 K C 1.907 178.562 176.600 0.093 0.000 1.049 122 K CA 1.344 57.682 56.287 0.085 0.000 0.933 122 K CB -0.597 31.941 32.500 0.063 0.000 0.717 122 K HN 0.054 nan 8.250 nan 0.000 0.442 123 V N -0.386 119.556 119.914 0.047 0.000 2.626 123 V HA -0.156 3.963 4.120 -0.002 0.000 0.252 123 V C 1.173 177.163 176.094 -0.173 0.000 1.067 123 V CA 1.660 63.921 62.300 -0.066 0.000 1.081 123 V CB -0.302 31.483 31.823 -0.062 0.000 0.686 123 V HN 0.490 nan 8.190 nan 0.000 0.468 124 W N -0.427 120.949 121.300 0.127 0.000 2.630 124 W HA 0.105 4.763 4.660 -0.003 0.000 0.271 124 W C 2.398 179.012 176.519 0.159 0.000 1.244 124 W CA 0.629 58.055 57.345 0.135 0.000 1.353 124 W CB -0.063 29.481 29.460 0.140 0.000 1.080 124 W HN 0.169 nan 8.180 nan 0.000 0.594 125 E N 1.661 122.113 120.200 0.420 0.000 2.077 125 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 125 E C 1.753 178.462 176.600 0.181 0.000 0.989 125 E CA 1.730 58.327 56.400 0.328 0.000 0.800 125 E CB -0.123 29.805 29.700 0.381 0.000 0.746 125 E HN 0.454 nan 8.360 nan 0.000 0.452 126 E N 0.199 120.484 120.200 0.142 0.000 2.511 126 E HA -0.073 4.276 4.350 -0.002 0.000 0.196 126 E C 1.466 178.113 176.600 0.078 0.000 1.066 126 E CA 0.857 57.311 56.400 0.090 0.000 0.871 126 E CB 0.431 30.169 29.700 0.063 0.000 0.863 126 E HN 0.283 nan 8.360 nan 0.000 0.520 127 V N -2.060 117.919 119.914 0.109 0.000 3.432 127 V HA 0.261 4.380 4.120 -0.002 0.000 0.298 127 V C 0.321 176.490 176.094 0.125 0.000 1.464 127 V CA 0.297 62.657 62.300 0.099 0.000 1.046 127 V CB -0.076 31.800 31.823 0.089 0.000 0.887 127 V HN 0.279 nan 8.190 nan 0.000 0.441 128 T N -3.196 111.438 114.554 0.132 0.000 2.841 128 T HA 0.575 4.924 4.350 -0.002 0.000 0.296 128 T C -2.785 171.953 174.700 0.063 0.000 1.166 128 T CA -1.017 61.157 62.100 0.123 0.000 1.007 128 T CB 1.868 70.833 68.868 0.163 0.000 1.253 128 T HN -0.011 nan 8.240 nan 0.000 0.511 129 P HA 0.248 nan 4.420 nan 0.000 0.255 129 P C 0.023 177.276 177.300 -0.078 0.000 1.301 129 P CA -0.216 62.885 63.100 0.001 0.000 0.817 129 P CB -0.061 31.654 31.700 0.024 0.000 1.259 130 L N 0.698 121.829 121.223 -0.153 0.000 2.397 130 L HA 0.281 4.620 4.340 -0.002 0.000 0.271 130 L C 1.072 177.707 176.870 -0.392 0.000 1.148 130 L CA 0.112 54.729 54.840 -0.371 0.000 0.825 130 L CB 0.719 42.455 42.059 -0.538 0.000 1.117 130 L HN 0.017 nan 8.230 nan 0.000 0.456 131 T N -1.184 113.046 114.554 -0.539 0.000 2.916 131 T HA 0.725 5.074 4.350 -0.002 0.000 0.292 131 T C -0.769 173.484 174.700 -0.745 0.000 1.055 131 T CA -0.709 61.178 62.100 -0.355 0.000 1.009 131 T CB 1.715 70.590 68.868 0.011 0.000 1.118 131 T HN 0.162 nan 8.240 nan 0.000 0.497 132 F N 0.892 120.813 119.950 -0.049 0.000 2.565 132 F HA 0.730 5.256 4.527 -0.002 0.000 0.313 132 F C 0.430 176.282 175.800 0.086 0.000 1.091 132 F CA -0.651 57.274 58.000 -0.124 0.000 0.915 132 F CB 2.639 41.631 39.000 -0.013 0.000 1.208 132 F HN 0.957 nan 8.300 nan 0.000 0.453 133 S N 1.958 117.792 115.700 0.224 0.000 2.595 133 S HA 0.735 5.204 4.470 -0.002 0.000 0.281 133 S C -1.178 173.352 174.600 -0.115 0.000 1.117 133 S CA -1.051 57.268 58.200 0.199 0.000 0.873 133 S CB 2.407 65.792 63.200 0.309 0.000 1.108 133 S HN 0.774 nan 8.310 nan 0.000 0.477 134 R N 1.336 121.632 120.500 -0.339 0.000 2.346 134 R HA 0.653 4.992 4.340 -0.002 0.000 0.311 134 R C -1.212 174.712 176.300 -0.625 0.000 0.983 134 R CA -0.698 54.901 56.100 -0.836 0.000 0.880 134 R CB 0.670 30.396 30.300 -0.956 0.000 1.100 134 R HN 0.768 nan 8.270 nan 0.000 0.453 135 L N 4.369 125.217 121.223 -0.625 0.000 2.331 135 L HA 0.369 4.708 4.340 -0.002 0.000 0.275 135 L C -0.406 176.162 176.870 -0.504 0.000 1.022 135 L CA -0.641 53.961 54.840 -0.397 0.000 0.812 135 L CB 1.658 43.602 42.059 -0.192 0.000 1.257 135 L HN 0.817 nan 8.230 nan 0.000 0.435 136 Y N -0.253 120.015 120.300 -0.053 0.000 2.481 136 Y HA 0.165 4.714 4.550 -0.001 0.000 0.247 136 Y C 0.380 176.278 175.900 -0.003 0.000 1.151 136 Y CA -0.534 57.554 58.100 -0.020 0.000 1.238 136 Y CB 0.706 39.162 38.460 -0.006 0.000 1.179 136 Y HN 0.566 nan 8.280 nan 0.000 0.524 137 E N -1.606 118.654 120.200 0.100 0.000 2.423 137 E HA 0.593 4.942 4.350 -0.002 0.000 0.280 137 E C -0.049 176.571 176.600 0.032 0.000 1.030 137 E CA -0.933 55.508 56.400 0.068 0.000 0.812 137 E CB 1.743 31.488 29.700 0.074 0.000 1.313 137 E HN 0.069 nan 8.360 nan 0.000 0.456 138 G N 0.782 109.599 108.800 0.028 0.000 2.860 138 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.553 138 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.553 138 G C -0.892 174.015 174.900 0.012 0.000 1.439 138 G CA -0.393 44.718 45.100 0.019 0.000 0.879 138 G HN 0.529 nan 8.290 nan 0.000 0.545 139 E N 0.514 120.722 120.200 0.014 0.000 2.105 139 E HA 0.539 4.889 4.350 -0.002 0.000 0.285 139 E C 0.837 177.443 176.600 0.010 0.000 1.055 139 E CA 0.461 56.871 56.400 0.017 0.000 0.843 139 E CB 1.156 30.870 29.700 0.024 0.000 1.067 139 E HN 0.999 nan 8.360 nan 0.000 0.398 140 A N 3.301 126.122 122.820 0.002 0.000 2.264 140 A HA 0.216 4.535 4.320 -0.002 0.000 0.304 140 A C 0.834 178.425 177.584 0.013 0.000 1.100 140 A CA -0.533 51.495 52.037 -0.015 0.000 0.839 140 A CB 0.581 19.555 19.000 -0.044 0.000 1.121 140 A HN 0.438 nan 8.150 nan 0.000 0.496 141 D N 0.089 120.472 120.400 -0.029 0.000 2.084 141 D HA -0.080 4.559 4.640 -0.002 0.000 0.194 141 D C 0.394 176.747 176.300 0.088 0.000 0.990 141 D CA 1.677 55.662 54.000 -0.025 0.000 0.826 141 D CB -0.140 40.423 40.800 -0.395 0.000 0.971 141 D HN 0.507 nan 8.370 nan 0.000 0.453 142 I N 2.089 122.689 120.570 0.050 0.000 2.310 142 I HA 0.089 4.258 4.170 -0.002 0.000 0.287 142 I C -0.009 176.175 176.117 0.111 0.000 1.073 142 I CA -0.354 61.014 61.300 0.114 0.000 1.216 142 I CB 0.678 38.732 38.000 0.090 0.000 1.415 142 I HN -0.229 nan 8.210 nan 0.000 0.480 143 M N 6.983 126.651 119.600 0.113 0.000 2.180 143 M HA 0.454 4.933 4.480 -0.002 0.000 0.358 143 M C -0.334 176.044 176.300 0.130 0.000 1.233 143 M CA -0.151 55.211 55.300 0.103 0.000 1.114 143 M CB 1.215 33.877 32.600 0.104 0.000 1.594 143 M HN 0.390 nan 8.290 nan 0.000 0.467 144 I N 2.828 123.451 120.570 0.087 0.000 2.418 144 I HA 0.395 4.564 4.170 -0.002 0.000 0.287 144 I C -0.057 176.035 176.117 -0.042 0.000 1.008 144 I CA -0.284 61.051 61.300 0.058 0.000 1.104 144 I CB 1.706 39.694 38.000 -0.021 0.000 1.264 144 I HN 0.746 nan 8.210 nan 0.000 0.438 145 S N 4.740 120.433 115.700 -0.012 0.000 2.651 145 S HA 0.713 5.182 4.470 -0.002 0.000 0.279 145 S C -1.081 173.372 174.600 -0.244 0.000 1.148 145 S CA -0.802 57.337 58.200 -0.102 0.000 0.837 145 S CB 1.891 65.094 63.200 0.005 0.000 1.138 145 S HN 0.261 nan 8.310 nan 0.000 0.478 146 F N 0.760 120.725 119.950 0.025 0.000 2.449 146 F HA 0.820 5.347 4.527 -0.001 0.000 0.342 146 F C 0.552 176.383 175.800 0.052 0.000 1.127 146 F CA -0.185 57.842 58.000 0.045 0.000 0.975 146 F CB 1.883 40.867 39.000 -0.026 0.000 1.146 146 F HN 1.043 nan 8.300 nan 0.000 0.444 147 A N 2.348 125.321 122.820 0.255 0.000 2.532 147 A HA 0.957 5.276 4.320 -0.002 0.000 0.290 147 A C -1.672 176.100 177.584 0.313 0.000 1.143 147 A CA -0.798 51.331 52.037 0.154 0.000 0.728 147 A CB 1.744 20.577 19.000 -0.278 0.000 1.317 147 A HN 0.458 nan 8.150 nan 0.000 0.414 148 V N 2.081 122.159 119.914 0.273 0.000 2.709 148 V HA 0.560 4.679 4.120 -0.002 0.000 0.308 148 V C 0.382 176.664 176.094 0.314 0.000 1.062 148 V CA -0.867 61.610 62.300 0.296 0.000 0.901 148 V CB 1.560 33.494 31.823 0.184 0.000 1.003 148 V HN 1.077 nan 8.190 nan 0.000 0.425 149 R N 1.697 122.406 120.500 0.348 0.000 3.657 149 R HA -0.206 4.133 4.340 -0.002 0.000 0.533 149 R C 0.344 176.808 176.300 0.274 0.000 0.241 149 R CA 1.038 57.300 56.100 0.271 0.000 1.659 149 R CB -0.910 29.491 30.300 0.168 0.000 0.920 149 R HN 0.801 nan 8.270 nan 0.000 0.599 150 E N 3.667 123.955 120.200 0.147 0.000 2.328 150 E HA 0.036 4.385 4.350 -0.002 0.000 0.265 150 E C 0.652 177.307 176.600 0.092 0.000 1.057 150 E CA 0.397 56.825 56.400 0.046 0.000 0.916 150 E CB 0.233 29.930 29.700 -0.004 0.000 0.993 150 E HN 0.439 nan 8.360 nan 0.000 0.446 151 H N 0.657 119.692 119.070 -0.058 0.000 3.878 151 H HA 0.410 4.965 4.556 -0.002 0.000 0.332 151 H C 0.814 176.085 175.328 -0.094 0.000 1.613 151 H CA -0.598 55.406 56.048 -0.073 0.000 1.413 151 H CB -0.155 29.537 29.762 -0.116 0.000 1.066 151 H HN 0.402 nan 8.280 nan 0.000 0.797 152 G N 0.385 109.148 108.800 -0.062 0.000 3.424 152 G HA2 0.185 4.144 3.960 -0.002 0.000 0.263 152 G HA3 0.185 4.144 3.960 -0.002 0.000 0.263 152 G C -0.662 174.122 174.900 -0.193 0.000 1.310 152 G CA 0.341 45.365 45.100 -0.127 0.000 1.089 152 G HN 0.732 nan 8.290 nan 0.000 0.534 153 D N -2.108 118.102 120.400 -0.316 0.000 2.732 153 D HA 0.369 5.008 4.640 -0.002 0.000 0.292 153 D C -0.054 176.107 176.300 -0.232 0.000 1.135 153 D CA -1.261 52.627 54.000 -0.187 0.000 1.071 153 D CB 0.204 41.082 40.800 0.131 0.000 1.457 153 D HN -0.126 nan 8.370 nan 0.000 0.547 154 F N -1.328 118.620 119.950 -0.004 0.000 2.692 154 F HA 0.277 4.803 4.527 -0.001 0.000 0.303 154 F C -0.226 175.313 175.800 -0.435 0.000 1.114 154 F CA -0.124 57.752 58.000 -0.205 0.000 1.361 154 F CB 0.018 38.852 39.000 -0.277 0.000 1.063 154 F HN 0.158 nan 8.300 nan 0.000 0.550 155 Y N 1.128 121.464 120.300 0.060 0.000 2.662 155 Y HA 0.303 4.852 4.550 -0.001 0.000 0.358 155 Y C -2.319 173.597 175.900 0.027 0.000 1.041 155 Y CA -3.590 54.552 58.100 0.071 0.000 1.184 155 Y CB -0.129 38.363 38.460 0.054 0.000 1.114 155 Y HN -0.131 nan 8.280 nan 0.000 0.650 156 P HA -0.019 nan 4.420 nan 0.000 0.269 156 P C -0.218 177.179 177.300 0.161 0.000 1.217 156 P CA 0.129 63.239 63.100 0.017 0.000 0.783 156 P CB 1.060 32.782 31.700 0.037 0.000 0.898 157 F N 1.334 121.458 119.950 0.289 0.000 2.403 157 F HA 0.088 4.614 4.527 -0.002 0.000 0.320 157 F C 1.630 177.507 175.800 0.128 0.000 1.176 157 F CA -0.108 57.998 58.000 0.178 0.000 1.206 157 F CB -0.048 39.026 39.000 0.123 0.000 1.235 157 F HN 0.319 nan 8.300 nan 0.000 0.565 158 D N -0.818 119.784 120.400 0.337 0.000 2.463 158 D HA 0.370 5.010 4.640 -0.002 0.000 0.224 158 D C 0.755 177.125 176.300 0.116 0.000 1.174 158 D CA 0.294 54.407 54.000 0.188 0.000 0.829 158 D CB -0.088 40.807 40.800 0.158 0.000 0.993 158 D HN 0.751 nan 8.370 nan 0.000 0.497 159 G N 1.160 110.027 108.800 0.111 0.000 2.698 159 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.225 159 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.225 159 G C -2.756 172.143 174.900 -0.002 0.000 1.345 159 G CA -0.639 44.494 45.100 0.054 0.000 0.871 159 G HN 0.228 nan 8.290 nan 0.000 0.540 160 P HA 0.443 nan 4.420 nan 0.000 0.268 160 P C 0.975 178.227 177.300 -0.079 0.000 1.205 160 P CA 1.903 64.957 63.100 -0.076 0.000 0.771 160 P CB 0.668 32.328 31.700 -0.067 0.000 0.858 161 G N 2.900 111.621 108.800 -0.132 0.000 2.796 161 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.226 161 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.226 161 G C 0.164 175.015 174.900 -0.081 0.000 1.381 161 G CA 0.010 45.039 45.100 -0.119 0.000 0.867 161 G HN 0.701 nan 8.290 nan 0.000 0.552 162 N N -2.392 116.280 118.700 -0.048 0.000 1.424 162 N HA -0.271 4.468 4.740 -0.002 0.000 0.147 162 N C 0.928 176.450 175.510 0.019 0.000 0.709 162 N CA 1.729 54.783 53.050 0.007 0.000 1.052 162 N CB -1.350 37.158 38.487 0.035 0.000 1.281 162 N HN 1.554 nan 8.380 nan 0.000 0.478 163 V N 3.018 122.971 119.914 0.066 0.000 2.458 163 V HA -0.029 4.091 4.120 -0.002 0.000 0.287 163 V C 1.721 177.790 176.094 -0.042 0.000 1.009 163 V CA 0.538 62.899 62.300 0.103 0.000 1.091 163 V CB -0.095 31.858 31.823 0.217 0.000 0.960 163 V HN 0.305 nan 8.190 nan 0.000 0.476 164 L N 4.244 125.437 121.223 -0.051 0.000 2.298 164 L HA 0.518 4.857 4.340 -0.002 0.000 0.209 164 L C 0.896 177.716 176.870 -0.083 0.000 1.084 164 L CA 0.928 55.672 54.840 -0.161 0.000 0.816 164 L CB -0.056 41.815 42.059 -0.312 0.000 0.967 164 L HN 0.773 nan 8.230 nan 0.000 0.460 165 A N -0.786 122.016 122.820 -0.030 0.000 2.567 165 A HA 0.571 4.890 4.320 -0.002 0.000 0.291 165 A C -1.542 176.126 177.584 0.139 0.000 1.048 165 A CA -0.596 51.368 52.037 -0.122 0.000 0.661 165 A CB 0.825 19.605 19.000 -0.366 0.000 1.288 165 A HN 0.354 nan 8.150 nan 0.000 0.424 166 H N -0.926 118.215 119.070 0.119 0.000 3.046 166 H HA 0.868 5.423 4.556 -0.002 0.000 0.363 166 H C -0.700 174.532 175.328 -0.160 0.000 1.203 166 H CA -0.610 55.453 56.048 0.025 0.000 1.169 166 H CB 1.740 31.523 29.762 0.034 0.000 1.851 166 H HN 1.587 nan 8.280 nan 0.000 0.546 167 A N 1.886 124.663 122.820 -0.073 0.000 2.527 167 A HA 0.599 4.918 4.320 -0.002 0.000 0.293 167 A C -2.033 175.324 177.584 -0.378 0.000 1.117 167 A CA -0.815 51.137 52.037 -0.142 0.000 0.723 167 A CB 1.551 20.585 19.000 0.057 0.000 1.313 167 A HN 0.552 nan 8.150 nan 0.000 0.411 168 Y N 0.299 120.478 120.300 -0.202 0.000 2.420 168 Y HA 0.583 5.132 4.550 -0.001 0.000 0.334 168 Y C 0.992 176.736 175.900 -0.260 0.000 1.094 168 Y CA 0.161 58.100 58.100 -0.268 0.000 1.126 168 Y CB 1.617 39.927 38.460 -0.250 0.000 1.217 168 Y HN 0.917 nan 8.280 nan 0.000 0.462 169 A N 3.686 126.320 122.820 -0.310 0.000 2.386 169 A HA 0.346 4.665 4.320 -0.002 0.000 0.246 169 A C -2.497 174.839 177.584 -0.414 0.000 1.089 169 A CA -1.416 50.340 52.037 -0.468 0.000 0.790 169 A CB -0.561 17.890 19.000 -0.915 0.000 1.042 169 A HN 0.538 nan 8.150 nan 0.000 0.497 170 P HA 0.291 nan 4.420 nan 0.000 0.263 170 P C 0.434 177.191 177.300 -0.904 0.000 1.168 170 P CA 1.842 64.228 63.100 -1.190 0.000 0.759 170 P CB 0.361 31.364 31.700 -1.161 0.000 0.782 171 G N 2.836 111.017 108.800 -1.032 0.000 2.337 171 G HA2 0.276 4.235 3.960 -0.002 0.000 0.298 171 G HA3 0.276 4.235 3.960 -0.002 0.000 0.298 171 G C -3.342 171.437 174.900 -0.202 0.000 1.335 171 G CA -0.823 43.989 45.100 -0.481 0.000 0.875 171 G HN 0.313 nan 8.290 nan 0.000 0.579 172 P HA 0.500 nan 4.420 nan 0.000 0.275 172 P C 1.196 178.487 177.300 -0.014 0.000 1.266 172 P CA 1.423 64.532 63.100 0.017 0.000 0.793 172 P CB 0.954 32.655 31.700 0.003 0.000 1.074 173 G N 0.959 109.764 108.800 0.010 0.000 2.596 173 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.304 173 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.304 173 G C 0.993 175.856 174.900 -0.062 0.000 1.189 173 G CA 0.195 45.280 45.100 -0.025 0.000 0.986 173 G HN 0.499 nan 8.290 nan 0.000 0.548 174 I N 2.694 123.174 120.570 -0.151 0.000 2.756 174 I HA 0.009 4.178 4.170 -0.002 0.000 0.262 174 I C 1.234 177.094 176.117 -0.427 0.000 1.225 174 I CA 0.891 62.005 61.300 -0.311 0.000 1.472 174 I CB -1.496 36.239 38.000 -0.443 0.000 1.094 174 I HN 0.397 nan 8.210 nan 0.000 0.454 175 N N 0.052 118.600 118.700 -0.255 0.000 2.482 175 N HA 0.340 5.079 4.740 -0.002 0.000 0.260 175 N C 1.198 176.717 175.510 0.014 0.000 1.236 175 N CA 1.121 54.074 53.050 -0.161 0.000 0.938 175 N CB 0.516 38.879 38.487 -0.207 0.000 1.128 175 N HN 0.259 nan 8.380 nan 0.000 0.448 176 G N 0.056 108.910 108.800 0.091 0.000 2.304 176 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.252 176 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.252 176 G C -0.378 174.665 174.900 0.238 0.000 1.014 176 G CA 0.232 45.533 45.100 0.334 0.000 0.619 176 G HN 0.614 nan 8.290 nan 0.000 0.525 177 D N 1.274 121.761 120.400 0.145 0.000 2.372 177 D HA 0.594 5.234 4.640 -0.002 0.000 0.243 177 D C 0.490 176.827 176.300 0.061 0.000 1.121 177 D CA 1.052 55.116 54.000 0.106 0.000 0.898 177 D CB 1.357 42.194 40.800 0.062 0.000 1.202 177 D HN 0.889 nan 8.370 nan 0.000 0.428 178 A N 2.414 125.268 122.820 0.057 0.000 2.330 178 A HA 0.522 4.841 4.320 -0.002 0.000 0.313 178 A C -1.022 176.612 177.584 0.084 0.000 1.124 178 A CA -0.674 51.359 52.037 -0.007 0.000 0.774 178 A CB 0.665 19.711 19.000 0.076 0.000 1.198 178 A HN 0.679 nan 8.150 nan 0.000 0.465 179 H N 0.683 119.777 119.070 0.039 0.000 2.495 179 H HA 0.611 5.166 4.556 -0.001 0.000 0.348 179 H C -1.524 173.692 175.328 -0.187 0.000 1.113 179 H CA -0.525 55.571 56.048 0.081 0.000 1.195 179 H CB 1.843 31.757 29.762 0.254 0.000 1.521 179 H HN 0.565 nan 8.280 nan 0.000 0.509 180 F N 0.747 120.683 119.950 -0.024 0.000 2.495 180 F HA 0.120 4.646 4.527 -0.002 0.000 0.327 180 F C 0.277 176.007 175.800 -0.117 0.000 1.103 180 F CA -1.033 56.828 58.000 -0.232 0.000 0.949 180 F CB 1.367 39.861 39.000 -0.844 0.000 1.142 180 F HN 0.508 nan 8.300 nan 0.000 0.457 181 D N 2.315 122.596 120.400 -0.198 0.000 2.338 181 D HA -0.002 4.637 4.640 -0.002 0.000 0.255 181 D C 0.617 177.140 176.300 0.371 0.000 1.237 181 D CA 0.369 54.142 54.000 -0.378 0.000 0.883 181 D CB 0.639 40.976 40.800 -0.771 0.000 1.087 181 D HN 0.477 nan 8.370 nan 0.000 0.485 182 D N 2.257 122.874 120.400 0.362 0.000 2.363 182 D HA -0.095 4.544 4.640 -0.002 0.000 0.220 182 D C 0.581 176.980 176.300 0.165 0.000 0.994 182 D CA 0.280 54.523 54.000 0.405 0.000 0.890 182 D CB 0.370 41.342 40.800 0.287 0.000 0.906 182 D HN 0.429 nan 8.370 nan 0.000 0.530 183 D N 0.507 120.948 120.400 0.069 0.000 2.378 183 D HA -0.039 4.600 4.640 -0.002 0.000 0.227 183 D C 0.364 176.594 176.300 -0.118 0.000 1.012 183 D CA 0.560 54.554 54.000 -0.011 0.000 0.905 183 D CB 0.381 41.181 40.800 0.001 0.000 0.895 183 D HN 0.279 nan 8.370 nan 0.000 0.532 184 E N 0.134 120.201 120.200 -0.222 0.000 2.250 184 E HA 0.228 4.577 4.350 -0.002 0.000 0.265 184 E C -0.158 176.110 176.600 -0.553 0.000 1.033 184 E CA -0.617 55.484 56.400 -0.498 0.000 0.888 184 E CB 0.922 30.079 29.700 -0.905 0.000 1.151 184 E HN -0.135 nan 8.360 nan 0.000 0.412 185 Q N 1.207 120.689 119.800 -0.529 0.000 2.509 185 Q HA 0.170 4.509 4.340 -0.002 0.000 0.230 185 Q C -1.517 174.245 176.000 -0.396 0.000 1.089 185 Q CA -0.280 55.317 55.803 -0.343 0.000 0.901 185 Q CB 0.014 28.635 28.738 -0.196 0.000 1.208 185 Q HN 0.333 nan 8.270 nan 0.000 0.529 186 W N 3.169 124.438 121.300 -0.052 0.000 2.381 186 W HA 0.236 4.895 4.660 -0.002 0.000 0.321 186 W C 0.657 177.158 176.519 -0.029 0.000 1.407 186 W CA -0.183 57.143 57.345 -0.031 0.000 1.274 186 W CB 0.555 30.000 29.460 -0.024 0.000 1.310 186 W HN 0.498 nan 8.180 nan 0.000 0.551 187 T N -0.650 114.013 114.554 0.182 0.000 2.930 187 T HA 0.371 4.720 4.350 -0.002 0.000 0.290 187 T C 0.585 175.359 174.700 0.124 0.000 1.052 187 T CA -1.123 61.044 62.100 0.112 0.000 1.017 187 T CB 2.204 71.101 68.868 0.048 0.000 1.137 187 T HN 0.465 nan 8.240 nan 0.000 0.511 188 K N 0.027 120.476 120.400 0.081 0.000 2.243 188 K HA 0.043 4.362 4.320 -0.002 0.000 0.201 188 K C 0.211 176.847 176.600 0.060 0.000 1.051 188 K CA 1.057 57.385 56.287 0.067 0.000 0.970 188 K CB 0.027 32.550 32.500 0.039 0.000 0.755 188 K HN 0.814 nan 8.250 nan 0.000 0.465 189 D N -2.084 118.348 120.400 0.053 0.000 2.668 189 D HA -0.010 4.629 4.640 -0.002 0.000 0.249 189 D C 0.160 176.493 176.300 0.056 0.000 1.150 189 D CA -0.464 53.564 54.000 0.046 0.000 1.090 189 D CB 0.120 40.936 40.800 0.027 0.000 1.244 189 D HN -0.050 nan 8.370 nan 0.000 0.636 190 T N -3.561 111.019 114.554 0.044 0.000 3.287 190 T HA 0.193 4.542 4.350 -0.002 0.000 0.253 190 T C 0.931 175.648 174.700 0.029 0.000 0.975 190 T CA 0.291 62.418 62.100 0.044 0.000 0.912 190 T CB -1.168 67.719 68.868 0.033 0.000 1.071 190 T HN 0.504 nan 8.240 nan 0.000 0.578 191 T N -3.196 111.370 114.554 0.020 0.000 3.022 191 T HA 0.493 4.842 4.350 -0.002 0.000 0.250 191 T C 1.220 175.913 174.700 -0.013 0.000 1.060 191 T CA 0.286 62.388 62.100 0.004 0.000 1.013 191 T CB 0.317 69.185 68.868 0.000 0.000 0.982 191 T HN 0.468 nan 8.240 nan 0.000 0.508 192 G N 0.940 109.728 108.800 -0.019 0.000 3.392 192 G HA2 0.493 4.452 3.960 -0.002 0.000 0.185 192 G HA3 0.493 4.452 3.960 -0.002 0.000 0.185 192 G C -0.944 173.908 174.900 -0.080 0.000 1.206 192 G CA -0.448 44.608 45.100 -0.073 0.000 0.776 192 G HN 0.223 nan 8.290 nan 0.000 0.697 193 T N 2.172 116.589 114.554 -0.229 0.000 2.762 193 T HA 0.267 4.616 4.350 -0.002 0.000 0.303 193 T C 0.166 174.839 174.700 -0.046 0.000 0.977 193 T CA -0.400 61.509 62.100 -0.319 0.000 0.961 193 T CB 0.266 68.633 68.868 -0.834 0.000 0.944 193 T HN 0.404 nan 8.240 nan 0.000 0.481 194 N N 3.554 122.316 118.700 0.103 0.000 2.434 194 N HA -0.038 4.701 4.740 -0.002 0.000 0.268 194 N C 1.089 176.783 175.510 0.306 0.000 1.256 194 N CA -0.345 52.821 53.050 0.193 0.000 0.914 194 N CB 0.578 39.166 38.487 0.168 0.000 1.088 194 N HN 0.407 nan 8.380 nan 0.000 0.478 195 L N 6.771 128.226 121.223 0.387 0.000 2.083 195 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 195 L C 1.756 178.722 176.870 0.159 0.000 1.083 195 L CA 1.649 56.685 54.840 0.327 0.000 0.752 195 L CB -0.997 41.172 42.059 0.185 0.000 0.899 195 L HN 0.653 nan 8.230 nan 0.000 0.433 196 F N -0.557 119.423 119.950 0.049 0.000 2.051 196 F HA -0.231 4.295 4.527 -0.002 0.000 0.296 196 F C 2.126 177.920 175.800 -0.009 0.000 1.122 196 F CA 1.740 59.729 58.000 -0.019 0.000 1.201 196 F CB -0.745 38.212 39.000 -0.072 0.000 0.978 196 F HN 0.082 nan 8.300 nan 0.000 0.472 197 L N 0.283 121.282 121.223 -0.373 0.000 2.013 197 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 197 L C 2.464 179.263 176.870 -0.117 0.000 1.073 197 L CA 1.594 56.185 54.840 -0.415 0.000 0.753 197 L CB -1.213 40.798 42.059 -0.081 0.000 0.890 197 L HN 0.144 nan 8.230 nan 0.000 0.432 198 V N -0.926 119.038 119.914 0.083 0.000 2.453 198 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 198 V C 2.630 178.944 176.094 0.366 0.000 1.048 198 V CA 1.336 63.800 62.300 0.274 0.000 1.049 198 V CB -1.090 30.925 31.823 0.321 0.000 0.672 198 V HN 0.506 nan 8.190 nan 0.000 0.457 199 A N 0.198 123.172 122.820 0.257 0.000 1.902 199 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 199 A C 2.430 180.117 177.584 0.173 0.000 1.181 199 A CA 1.976 54.178 52.037 0.276 0.000 0.623 199 A CB -0.726 18.283 19.000 0.015 0.000 0.818 199 A HN 0.548 nan 8.150 nan 0.000 0.443 200 A N -0.926 121.886 122.820 -0.014 0.000 1.902 200 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 200 A C 2.001 179.839 177.584 0.423 0.000 1.181 200 A CA 2.078 54.184 52.037 0.116 0.000 0.623 200 A CB -0.895 17.920 19.000 -0.308 0.000 0.818 200 A HN 0.794 nan 8.150 nan 0.000 0.443 201 H N -0.335 118.867 119.070 0.221 0.000 2.321 201 H HA -0.104 4.451 4.556 -0.002 0.000 0.300 201 H C 2.011 177.372 175.328 0.055 0.000 1.087 201 H CA 1.887 58.059 56.048 0.208 0.000 1.319 201 H CB 0.098 30.018 29.762 0.263 0.000 1.379 201 H HN 0.376 nan 8.280 nan 0.000 0.501 202 E N 0.465 120.858 120.200 0.321 0.000 2.077 202 E HA -0.140 4.210 4.350 -0.002 0.000 0.193 202 E C 2.395 179.044 176.600 0.082 0.000 0.989 202 E CA 0.710 57.245 56.400 0.224 0.000 0.800 202 E CB -0.107 29.682 29.700 0.148 0.000 0.746 202 E HN 0.558 nan 8.360 nan 0.000 0.452 203 I N 0.864 121.478 120.570 0.074 0.000 2.286 203 I HA -0.138 4.031 4.170 -0.002 0.000 0.248 203 I C 2.416 178.353 176.117 -0.300 0.000 1.115 203 I CA 1.199 62.474 61.300 -0.043 0.000 1.392 203 I CB -1.770 36.227 38.000 -0.004 0.000 1.065 203 I HN 0.074 nan 8.210 nan 0.000 0.418 204 G N 1.099 109.615 108.800 -0.473 0.000 2.624 204 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.221 204 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.221 204 G C 1.557 176.229 174.900 -0.381 0.000 1.169 204 G CA 1.258 45.921 45.100 -0.729 0.000 0.771 204 G HN 0.391 nan 8.290 nan 0.000 0.598 205 H N 0.604 119.612 119.070 -0.103 0.000 2.321 205 H HA -0.004 4.551 4.556 -0.002 0.000 0.300 205 H C 3.082 178.424 175.328 0.023 0.000 1.087 205 H CA 1.438 57.507 56.048 0.036 0.000 1.319 205 H CB -0.646 29.136 29.762 0.034 0.000 1.379 205 H HN 0.331 nan 8.280 nan 0.000 0.501 206 S N 0.540 116.319 115.700 0.131 0.000 2.440 206 S HA -0.058 4.411 4.470 -0.002 0.000 0.238 206 S C 2.215 177.003 174.600 0.312 0.000 1.010 206 S CA 0.644 58.957 58.200 0.189 0.000 0.972 206 S CB -0.097 63.224 63.200 0.202 0.000 0.774 206 S HN 0.292 nan 8.310 nan 0.000 0.501 207 L N -0.263 121.067 121.223 0.178 0.000 2.529 207 L HA 0.275 4.614 4.340 -0.002 0.000 0.223 207 L C 1.755 178.791 176.870 0.278 0.000 1.113 207 L CA 0.550 55.570 54.840 0.301 0.000 0.861 207 L CB 0.009 42.092 42.059 0.039 0.000 1.012 207 L HN 0.517 nan 8.230 nan 0.000 0.461 208 G N -0.187 108.710 108.800 0.162 0.000 2.227 208 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.168 208 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.168 208 G C 0.065 175.161 174.900 0.327 0.000 1.006 208 G CA -0.659 44.567 45.100 0.211 0.000 0.684 208 G HN 0.063 nan 8.290 nan 0.000 0.489 209 L N 1.376 122.698 121.223 0.166 0.000 2.326 209 L HA 0.695 5.035 4.340 -0.002 0.000 0.278 209 L C 0.638 177.536 176.870 0.046 0.000 1.092 209 L CA -0.874 53.987 54.840 0.036 0.000 0.810 209 L CB 0.899 42.869 42.059 -0.148 0.000 1.153 209 L HN 0.134 nan 8.230 nan 0.000 0.439 210 F N 2.104 121.789 119.950 -0.442 0.000 2.450 210 F HA 0.397 4.922 4.527 -0.002 0.000 0.361 210 F C 0.468 176.086 175.800 -0.302 0.000 1.092 210 F CA -1.107 56.475 58.000 -0.697 0.000 1.105 210 F CB 0.660 38.966 39.000 -1.156 0.000 1.458 210 F HN 0.348 nan 8.300 nan 0.000 0.496 211 H N 0.200 118.593 119.070 -1.129 0.000 2.732 211 H HA 0.330 4.885 4.556 -0.002 0.000 0.351 211 H C -0.299 174.775 175.328 -0.424 0.000 1.090 211 H CA -0.036 55.593 56.048 -0.699 0.000 1.431 211 H CB 0.895 30.187 29.762 -0.783 0.000 1.447 211 H HN 0.425 nan 8.280 nan 0.000 0.582 212 S N 1.457 117.156 115.700 -0.002 0.000 2.578 212 S HA 0.427 4.896 4.470 -0.002 0.000 0.283 212 S C 1.008 175.695 174.600 0.146 0.000 1.195 212 S CA -0.337 57.912 58.200 0.082 0.000 1.050 212 S CB 1.104 64.410 63.200 0.176 0.000 1.012 212 S HN 0.765 nan 8.310 nan 0.000 0.511 213 A N 3.626 126.516 122.820 0.117 0.000 2.169 213 A HA 0.165 4.484 4.320 -0.002 0.000 0.212 213 A C 1.018 178.724 177.584 0.202 0.000 1.153 213 A CA 0.077 52.214 52.037 0.167 0.000 0.756 213 A CB -0.484 18.555 19.000 0.064 0.000 0.813 213 A HN 0.788 nan 8.150 nan 0.000 0.471 214 N N 0.478 119.261 118.700 0.138 0.000 2.452 214 N HA 0.012 4.751 4.740 -0.002 0.000 0.266 214 N C 0.827 176.228 175.510 -0.182 0.000 1.175 214 N CA 0.583 53.638 53.050 0.009 0.000 0.945 214 N CB 0.968 39.476 38.487 0.035 0.000 1.063 214 N HN 0.131 nan 8.380 nan 0.000 0.472 215 T N 2.939 117.223 114.554 -0.450 0.000 2.881 215 T HA -0.086 4.263 4.350 -0.002 0.000 0.270 215 T C 0.958 175.372 174.700 -0.477 0.000 1.068 215 T CA 1.385 62.933 62.100 -0.919 0.000 1.131 215 T CB 0.115 68.605 68.868 -0.631 0.000 0.871 215 T HN 0.612 nan 8.240 nan 0.000 0.479 216 E N 0.423 120.497 120.200 -0.211 0.000 2.478 216 E HA 0.287 4.636 4.350 -0.002 0.000 0.194 216 E C 0.659 177.253 176.600 -0.009 0.000 1.045 216 E CA -0.280 56.067 56.400 -0.089 0.000 0.868 216 E CB 0.225 29.884 29.700 -0.068 0.000 0.885 216 E HN 0.428 nan 8.360 nan 0.000 0.505 217 A N 1.037 123.877 122.820 0.034 0.000 2.371 217 A HA 0.126 4.445 4.320 -0.002 0.000 0.257 217 A C 0.997 178.710 177.584 0.215 0.000 1.089 217 A CA -0.315 51.794 52.037 0.120 0.000 0.794 217 A CB 0.514 19.608 19.000 0.156 0.000 1.029 217 A HN 0.285 nan 8.150 nan 0.000 0.488 218 L N 1.294 122.656 121.223 0.232 0.000 2.083 218 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 218 L C 1.570 178.680 176.870 0.399 0.000 1.083 218 L CA 1.288 56.336 54.840 0.345 0.000 0.752 218 L CB -0.120 42.139 42.059 0.333 0.000 0.899 218 L HN 0.710 nan 8.230 nan 0.000 0.433 219 M N -1.108 118.652 119.600 0.265 0.000 2.686 219 M HA -0.086 4.393 4.480 -0.002 0.000 0.246 219 M C 0.148 176.614 176.300 0.276 0.000 1.096 219 M CA 0.258 55.627 55.300 0.115 0.000 1.076 219 M CB -1.538 31.074 32.600 0.019 0.000 1.504 219 M HN 0.084 nan 8.290 nan 0.000 0.524 220 Y N 4.168 124.561 120.300 0.156 0.000 2.442 220 Y HA 0.145 4.694 4.550 -0.002 0.000 0.330 220 Y C -1.555 174.336 175.900 -0.016 0.000 1.129 220 Y CA -2.230 55.894 58.100 0.041 0.000 1.365 220 Y CB 0.632 39.114 38.460 0.035 0.000 1.233 220 Y HN 0.039 nan 8.280 nan 0.000 0.529 221 P HA -0.046 nan 4.420 nan 0.000 0.235 221 P C 0.140 177.213 177.300 -0.379 0.000 1.720 221 P CA 0.793 63.438 63.100 -0.759 0.000 1.003 221 P CB -0.596 30.474 31.700 -1.050 0.000 1.968 222 L N -1.134 120.089 121.223 0.000 0.000 2.902 222 L HA 0.090 4.429 4.340 -0.002 0.000 0.254 222 L C 1.727 178.942 176.870 0.574 0.000 1.115 222 L CA -0.341 54.685 54.840 0.310 0.000 0.947 222 L CB -0.770 41.495 42.059 0.344 0.000 1.369 222 L HN -0.095 nan 8.230 nan 0.000 0.538 223 Y N 2.293 122.614 120.300 0.035 0.000 2.509 223 Y HA -0.513 4.037 4.550 -0.001 0.000 0.472 223 Y C 2.261 178.228 175.900 0.111 0.000 0.882 223 Y CA 2.136 60.262 58.100 0.043 0.000 3.271 223 Y CB -2.530 35.818 38.460 -0.188 0.000 0.830 223 Y HN 0.727 nan 8.280 nan 0.000 0.585 224 H N 0.434 119.507 119.070 0.006 0.000 2.545 224 H HA 0.315 4.871 4.556 -0.001 0.000 0.282 224 H C 0.391 175.734 175.328 0.025 0.000 1.020 224 H CA 0.670 56.697 56.048 -0.036 0.000 1.243 224 H CB -0.534 29.141 29.762 -0.145 0.000 1.377 224 H HN 0.320 nan 8.280 nan 0.000 0.581 225 S N 1.554 117.051 115.700 -0.339 0.000 4.120 225 S HA 0.313 4.783 4.470 -0.002 0.000 0.196 225 S C -0.378 174.195 174.600 -0.044 0.000 1.447 225 S CA -0.368 57.659 58.200 -0.287 0.000 0.939 225 S CB -0.324 62.767 63.200 -0.181 0.000 1.496 225 S HN 0.310 nan 8.310 nan 0.000 0.460 226 L N 0.239 121.461 121.223 -0.002 0.000 2.397 226 L HA 0.411 4.750 4.340 -0.002 0.000 0.251 226 L C 1.557 178.483 176.870 0.094 0.000 1.064 226 L CA -0.902 53.993 54.840 0.093 0.000 0.859 226 L CB 1.479 43.663 42.059 0.209 0.000 1.468 226 L HN 0.317 nan 8.230 nan 0.000 0.411 227 T N -3.522 111.112 114.554 0.134 0.000 3.077 227 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 227 T C 0.430 175.212 174.700 0.137 0.000 1.146 227 T CA 0.704 62.874 62.100 0.116 0.000 1.091 227 T CB -0.350 68.587 68.868 0.115 0.000 0.892 227 T HN 0.707 nan 8.240 nan 0.000 0.533 228 D N 0.500 121.007 120.400 0.178 0.000 10.877 228 D HA -0.170 4.470 4.640 -0.002 0.000 0.363 228 D C -0.208 176.214 176.300 0.203 0.000 3.090 228 D CA 0.739 54.831 54.000 0.153 0.000 2.557 228 D CB -0.603 40.251 40.800 0.091 0.000 1.149 228 D HN 0.425 nan 8.370 nan 0.000 0.960 229 L N 0.258 121.553 121.223 0.119 0.000 2.697 229 L HA 0.363 4.702 4.340 -0.002 0.000 0.239 229 L C 1.472 178.373 176.870 0.052 0.000 1.430 229 L CA 0.941 55.844 54.840 0.104 0.000 1.193 229 L CB -1.429 40.570 42.059 -0.100 0.000 1.516 229 L HN 0.442 nan 8.230 nan 0.000 0.439 230 T N -4.077 110.526 114.554 0.081 0.000 3.075 230 T HA 0.266 4.615 4.350 -0.002 0.000 0.251 230 T C 1.510 176.244 174.700 0.057 0.000 0.979 230 T CA -0.238 61.889 62.100 0.045 0.000 1.033 230 T CB 0.273 69.163 68.868 0.037 0.000 1.104 230 T HN 0.299 nan 8.240 nan 0.000 0.473 231 R N 0.085 120.638 120.500 0.089 0.000 2.549 231 R HA 0.438 4.777 4.340 -0.002 0.000 0.361 231 R C -0.608 175.751 176.300 0.098 0.000 0.969 231 R CA -0.561 55.580 56.100 0.069 0.000 1.158 231 R CB -0.116 30.210 30.300 0.043 0.000 1.456 231 R HN 0.413 nan 8.270 nan 0.000 0.540 232 F N 2.066 122.036 119.950 0.034 0.000 2.506 232 F HA 0.280 4.807 4.527 -0.000 0.000 0.351 232 F C 0.259 176.082 175.800 0.037 0.000 1.136 232 F CA 0.228 58.264 58.000 0.060 0.000 1.298 232 F CB 0.519 39.600 39.000 0.136 0.000 1.145 232 F HN -0.160 nan 8.300 nan 0.000 0.593 233 R N 6.383 126.248 120.500 -1.059 0.000 2.563 233 R HA 0.316 4.655 4.340 -0.002 0.000 0.262 233 R C -1.791 173.947 176.300 -0.937 0.000 1.128 233 R CA -0.852 54.801 56.100 -0.746 0.000 0.969 233 R CB 1.052 31.159 30.300 -0.322 0.000 1.251 233 R HN 0.838 nan 8.270 nan 0.000 0.442 234 L N 3.468 124.287 121.223 -0.674 0.000 2.514 234 L HA 0.074 4.413 4.340 -0.002 0.000 0.280 234 L C 0.743 177.446 176.870 -0.279 0.000 1.223 234 L CA 0.396 54.967 54.840 -0.449 0.000 0.864 234 L CB 0.940 42.807 42.059 -0.319 0.000 1.118 234 L HN 0.791 nan 8.230 nan 0.000 0.494 235 S N 2.233 117.826 115.700 -0.177 0.000 2.603 235 S HA 0.107 4.576 4.470 -0.002 0.000 0.268 235 S C 0.589 175.161 174.600 -0.048 0.000 1.317 235 S CA -0.678 57.465 58.200 -0.095 0.000 1.012 235 S CB 1.260 64.437 63.200 -0.039 0.000 0.926 235 S HN 0.674 nan 8.310 nan 0.000 0.539 236 Q N 0.066 119.852 119.800 -0.024 0.000 2.437 236 Q HA -0.132 4.207 4.340 -0.002 0.000 0.210 236 Q C 1.118 177.144 176.000 0.044 0.000 0.972 236 Q CA 1.370 57.175 55.803 0.003 0.000 0.903 236 Q CB -0.269 28.474 28.738 0.008 0.000 0.967 236 Q HN 0.915 nan 8.270 nan 0.000 0.486 237 D N 0.922 121.364 120.400 0.070 0.000 2.103 237 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 237 D C 1.381 177.758 176.300 0.127 0.000 0.978 237 D CA 1.109 55.201 54.000 0.154 0.000 0.829 237 D CB 0.201 41.092 40.800 0.152 0.000 0.981 237 D HN 0.085 nan 8.370 nan 0.000 0.464 238 D N 0.031 120.489 120.400 0.097 0.000 2.117 238 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 238 D C 2.319 178.684 176.300 0.108 0.000 0.987 238 D CA 0.758 54.843 54.000 0.140 0.000 0.829 238 D CB -0.115 40.750 40.800 0.107 0.000 0.961 238 D HN 0.390 nan 8.370 nan 0.000 0.460 239 I N 1.285 121.879 120.570 0.040 0.000 2.179 239 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 239 I C 2.015 178.117 176.117 -0.026 0.000 1.088 239 I CA 1.062 62.381 61.300 0.032 0.000 1.357 239 I CB -0.426 37.578 38.000 0.006 0.000 1.051 239 I HN -0.018 nan 8.210 nan 0.000 0.409 240 N N 0.657 119.316 118.700 -0.069 0.000 2.120 240 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 240 N C 2.010 177.160 175.510 -0.600 0.000 1.024 240 N CA 1.161 54.118 53.050 -0.155 0.000 0.852 240 N CB -0.318 38.195 38.487 0.043 0.000 1.003 240 N HN 0.420 nan 8.380 nan 0.000 0.424 241 G N 1.027 109.267 108.800 -0.934 0.000 2.418 241 G HA2 -0.205 3.755 3.960 -0.002 0.000 0.217 241 G HA3 -0.205 3.755 3.960 -0.002 0.000 0.217 241 G C 1.462 176.034 174.900 -0.547 0.000 1.158 241 G CA 0.368 44.606 45.100 -1.437 0.000 0.771 241 G HN 0.194 nan 8.290 nan 0.000 0.545 242 I N 0.202 120.670 120.570 -0.170 0.000 2.617 242 I HA 0.040 4.209 4.170 -0.002 0.000 0.256 242 I C 2.609 178.748 176.117 0.036 0.000 1.167 242 I CA 0.845 62.165 61.300 0.034 0.000 1.469 242 I CB -0.034 38.148 38.000 0.302 0.000 1.098 242 I HN 0.188 nan 8.210 nan 0.000 0.436 243 Q N -0.727 119.058 119.800 -0.026 0.000 2.311 243 Q HA -0.050 4.289 4.340 -0.002 0.000 0.203 243 Q C 2.126 178.095 176.000 -0.052 0.000 0.954 243 Q CA 1.106 56.911 55.803 0.004 0.000 0.885 243 Q CB 0.038 28.784 28.738 0.014 0.000 0.963 243 Q HN 0.403 nan 8.270 nan 0.000 0.471 244 S N 0.643 116.258 115.700 -0.141 0.000 2.447 244 S HA -0.016 4.453 4.470 -0.002 0.000 0.233 244 S C 1.748 176.272 174.600 -0.127 0.000 1.006 244 S CA 0.740 58.884 58.200 -0.095 0.000 0.957 244 S CB 0.088 63.243 63.200 -0.076 0.000 0.773 244 S HN 0.292 nan 8.310 nan 0.000 0.507 245 L N -1.578 119.506 121.223 -0.233 0.000 2.269 245 L HA 0.182 4.521 4.340 -0.002 0.000 0.200 245 L C 1.260 177.790 176.870 -0.566 0.000 1.069 245 L CA 0.864 55.413 54.840 -0.485 0.000 0.804 245 L CB -0.230 41.344 42.059 -0.808 0.000 0.987 245 L HN 0.277 nan 8.230 nan 0.000 0.468 246 Y N -0.087 120.228 120.300 0.026 0.000 2.500 246 Y HA 0.508 5.058 4.550 -0.001 0.000 0.246 246 Y C 1.215 177.132 175.900 0.028 0.000 1.146 246 Y CA -0.139 57.981 58.100 0.033 0.000 1.230 246 Y CB 0.213 38.698 38.460 0.042 0.000 1.214 246 Y HN 0.159 nan 8.280 nan 0.000 0.526 247 G N 1.602 110.476 108.800 0.123 0.000 2.829 247 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.628 247 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.628 247 G C -2.886 172.073 174.900 0.099 0.000 1.412 247 G CA -0.872 44.282 45.100 0.090 0.000 0.864 247 G HN 0.032 nan 8.290 nan 0.000 0.544 248 P HA 0.425 nan 4.420 nan 0.000 0.278 248 P C -2.769 174.567 177.300 0.060 0.000 1.266 248 P CA -1.467 61.671 63.100 0.063 0.000 0.807 248 P CB 0.579 32.306 31.700 0.046 0.000 1.094 249 P HA 0.216 nan 4.420 nan 0.000 0.276 249 P C -1.928 175.393 177.300 0.035 0.000 1.253 249 P CA -0.912 62.215 63.100 0.045 0.000 0.766 249 P CB -0.539 31.187 31.700 0.043 0.000 0.845 250 P HA -0.011 nan 4.420 nan 0.000 0.214 250 P C -0.699 176.614 177.300 0.022 0.000 1.162 250 P CA 1.232 64.348 63.100 0.026 0.000 0.871 250 P CB 0.274 31.989 31.700 0.024 0.000 0.783 251 D N 0.000 120.412 120.400 0.020 0.000 6.856 251 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 251 D CA 0.000 54.011 54.000 0.018 0.000 0.868 251 D CB 0.000 40.809 40.800 0.015 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683