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 1xu2_1_D DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.549 176.600 -0.085 0.000 0.988 105 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 105 K CB 0.000 32.505 32.500 0.008 0.000 1.064 106 H N 0.790 119.869 119.070 0.016 0.000 2.886 106 H HA 0.031 4.587 4.556 0.000 0.000 0.329 106 H C -0.004 175.352 175.328 0.047 0.000 1.044 106 H CA 0.571 56.632 56.048 0.023 0.000 1.456 106 H CB 1.499 31.278 29.762 0.027 0.000 1.464 106 H HN 0.432 nan 8.280 nan 0.000 0.573 107 S N 3.215 119.007 115.700 0.154 0.000 2.528 107 S HA 0.338 4.808 4.470 0.000 0.000 0.277 107 S C 0.003 174.733 174.600 0.216 0.000 1.297 107 S CA -0.634 57.658 58.200 0.152 0.000 1.052 107 S CB -0.042 63.238 63.200 0.133 0.000 0.917 107 S HN 0.511 nan 8.310 nan 0.000 0.492 108 V N 3.556 123.587 119.914 0.196 0.000 3.114 108 V HA 0.927 5.047 4.120 0.000 0.000 0.308 108 V C -1.723 174.495 176.094 0.207 0.000 1.168 108 V CA -1.019 61.420 62.300 0.232 0.000 1.015 108 V CB 1.889 33.837 31.823 0.208 0.000 1.050 108 V HN 0.881 nan 8.190 nan 0.000 0.433 109 L N 3.061 124.439 121.223 0.257 0.000 2.516 109 L HA 0.721 5.061 4.340 0.000 0.000 0.267 109 L C -1.347 175.694 176.870 0.285 0.000 0.957 109 L CA -0.137 54.835 54.840 0.220 0.000 0.860 109 L CB 1.854 43.989 42.059 0.126 0.000 1.265 109 L HN 1.113 nan 8.230 nan 0.000 0.403 110 H N 4.344 123.496 119.070 0.137 0.000 2.505 110 H HA 0.804 5.360 4.556 0.000 0.000 0.338 110 H C -1.588 173.809 175.328 0.114 0.000 1.057 110 H CA -0.305 55.817 56.048 0.123 0.000 1.202 110 H CB 1.221 31.070 29.762 0.145 0.000 1.466 110 H HN 0.608 nan 8.280 nan 0.000 0.499 111 L N 5.464 126.506 121.223 -0.302 0.000 2.362 111 L HA 0.638 4.978 4.340 0.000 0.000 0.271 111 L C -0.589 176.291 176.870 0.017 0.000 1.002 111 L CA -1.277 53.508 54.840 -0.091 0.000 0.818 111 L CB 1.979 43.969 42.059 -0.116 0.000 1.298 111 L HN 0.508 nan 8.230 nan 0.000 0.420 112 V N -0.255 119.828 119.914 0.282 0.000 3.001 112 V HA 0.737 4.857 4.120 0.000 0.000 0.314 112 V C -2.772 173.535 176.094 0.355 0.000 1.099 112 V CA -2.735 59.792 62.300 0.379 0.000 0.989 112 V CB 1.897 33.863 31.823 0.239 0.000 1.040 112 V HN 0.467 nan 8.190 nan 0.000 0.434 113 P HA 0.208 nan 4.420 nan 0.000 0.269 113 P C 0.556 177.810 177.300 -0.076 0.000 1.209 113 P CA 0.350 63.338 63.100 -0.186 0.000 0.776 113 P CB 1.228 32.777 31.700 -0.252 0.000 0.876 114 V N 1.220 121.063 119.914 -0.119 0.000 2.922 114 V HA 0.228 4.348 4.120 0.000 0.000 0.242 114 V C 0.220 176.261 176.094 -0.090 0.000 1.094 114 V CA 1.505 63.766 62.300 -0.065 0.000 1.106 114 V CB -0.703 31.103 31.823 -0.027 0.000 0.799 114 V HN 0.805 nan 8.190 nan 0.000 0.474 115 N N -0.172 118.441 118.700 -0.144 0.000 3.179 115 N HA 0.458 5.198 4.740 0.000 0.000 0.250 115 N C -1.056 174.343 175.510 -0.185 0.000 1.507 115 N CA -0.578 52.392 53.050 -0.133 0.000 0.883 115 N CB 1.603 40.038 38.487 -0.086 0.000 1.435 115 N HN 0.479 nan 8.380 nan 0.000 0.532 116 I N -2.925 117.559 120.570 -0.144 0.000 2.846 116 I HA 0.795 4.965 4.170 0.000 0.000 0.307 116 I C -1.036 175.020 176.117 -0.101 0.000 1.053 116 I CA -0.651 60.560 61.300 -0.148 0.000 1.050 116 I CB 2.222 40.143 38.000 -0.133 0.000 1.239 116 I HN 0.624 nan 8.210 nan 0.000 0.439 117 T N 2.232 116.730 114.554 -0.093 0.000 2.933 117 T HA 0.485 4.835 4.350 0.000 0.000 0.305 117 T C -1.299 173.370 174.700 -0.050 0.000 1.092 117 T CA -0.375 61.687 62.100 -0.064 0.000 1.008 117 T CB 1.611 70.442 68.868 -0.061 0.000 1.102 117 T HN 0.805 nan 8.240 nan 0.000 0.469 118 S N 3.604 119.282 115.700 -0.037 0.000 2.647 118 S HA 0.494 4.964 4.470 0.000 0.000 0.300 118 S C -0.554 174.032 174.600 -0.024 0.000 1.129 118 S CA -0.769 57.414 58.200 -0.028 0.000 1.029 118 S CB 0.769 63.955 63.200 -0.024 0.000 1.007 118 S HN 0.715 nan 8.310 nan 0.000 0.484 119 K N 2.567 122.954 120.400 -0.022 0.000 2.258 119 K HA 0.385 4.705 4.320 0.000 0.000 0.264 119 K C 1.381 177.971 176.600 -0.016 0.000 1.007 119 K CA 0.296 56.572 56.287 -0.018 0.000 0.941 119 K CB 0.927 33.417 32.500 -0.018 0.000 0.966 119 K HN 0.732 nan 8.250 nan 0.000 0.480 120 A N 3.050 125.862 122.820 -0.014 0.000 1.844 120 A HA -0.202 4.118 4.320 0.000 0.000 0.214 120 A C 1.242 178.819 177.584 -0.012 0.000 1.217 120 A CA 1.984 54.014 52.037 -0.013 0.000 0.644 120 A CB -0.604 18.390 19.000 -0.012 0.000 0.850 120 A HN 0.810 nan 8.150 nan 0.000 0.456 121 D N 0.079 120.473 120.400 -0.011 0.000 2.371 121 D HA 0.044 4.684 4.640 0.000 0.000 0.221 121 D C 1.176 177.469 176.300 -0.011 0.000 0.986 121 D CA 0.861 54.854 54.000 -0.010 0.000 0.899 121 D CB -0.339 40.455 40.800 -0.010 0.000 0.902 121 D HN 0.483 nan 8.370 nan 0.000 0.530 122 S N -0.023 115.670 115.700 -0.012 0.000 2.632 122 S HA 0.213 4.683 4.470 0.000 0.000 0.267 122 S C 0.112 174.705 174.600 -0.012 0.000 1.276 122 S CA -0.659 57.533 58.200 -0.013 0.000 0.998 122 S CB 1.569 64.760 63.200 -0.014 0.000 0.953 122 S HN -0.144 nan 8.310 nan 0.000 0.547 123 D N 1.060 121.453 120.400 -0.012 0.000 2.863 123 D HA 0.467 5.107 4.640 0.000 0.000 0.323 123 D C -1.035 175.257 176.300 -0.014 0.000 1.286 123 D CA -0.031 53.962 54.000 -0.011 0.000 0.921 123 D CB 0.786 41.581 40.800 -0.008 0.000 1.024 123 D HN 0.328 nan 8.370 nan 0.000 0.505 124 V N 0.046 119.952 119.914 -0.014 0.000 2.888 124 V HA 0.490 4.610 4.120 0.000 0.000 0.309 124 V C 0.054 176.140 176.094 -0.013 0.000 1.114 124 V CA -0.599 61.693 62.300 -0.013 0.000 0.940 124 V CB 2.643 34.456 31.823 -0.016 0.000 1.021 124 V HN 0.044 nan 8.190 nan 0.000 0.426 125 T N 3.315 117.864 114.554 -0.008 0.000 2.848 125 T HA 0.587 4.937 4.350 0.000 0.000 0.285 125 T C -0.656 174.030 174.700 -0.023 0.000 0.995 125 T CA -0.499 61.591 62.100 -0.016 0.000 0.970 125 T CB 1.724 70.590 68.868 -0.002 0.000 0.976 125 T HN 0.748 nan 8.240 nan 0.000 0.441 126 E N 1.094 121.264 120.200 -0.050 0.000 2.299 126 E HA 0.730 5.080 4.350 0.000 0.000 0.260 126 E C -0.991 175.511 176.600 -0.164 0.000 0.944 126 E CA -1.009 55.349 56.400 -0.069 0.000 0.815 126 E CB 1.964 31.638 29.700 -0.044 0.000 1.252 126 E HN 0.253 nan 8.360 nan 0.000 0.418 127 V N 1.936 121.682 119.914 -0.280 0.000 2.555 127 V HA 0.333 4.453 4.120 0.000 0.000 0.302 127 V C -0.305 175.383 176.094 -0.677 0.000 1.038 127 V CA -0.912 61.030 62.300 -0.597 0.000 0.887 127 V CB 1.570 32.736 31.823 -1.096 0.000 0.991 127 V HN 0.606 nan 8.190 nan 0.000 0.434 128 M N 3.263 122.550 119.600 -0.522 0.000 2.180 128 M HA 0.381 4.862 4.480 0.000 0.000 0.358 128 M C -0.938 175.110 176.300 -0.420 0.000 1.233 128 M CA -0.026 55.072 55.300 -0.337 0.000 1.114 128 M CB 0.793 33.294 32.600 -0.165 0.000 1.594 128 M HN 0.653 nan 8.290 nan 0.000 0.467 129 W N 2.465 123.765 121.300 -0.001 0.000 2.570 129 W HA 0.531 5.191 4.660 0.000 0.000 0.337 129 W C -0.100 176.426 176.519 0.012 0.000 1.067 129 W CA -0.617 56.730 57.345 0.004 0.000 1.229 129 W CB 1.052 30.518 29.460 0.009 0.000 1.355 129 W HN 0.491 nan 8.180 nan 0.000 0.555 130 Q N 2.426 122.392 119.800 0.277 0.000 2.356 130 Q HA 0.548 4.888 4.340 0.000 0.000 0.270 130 Q C -2.736 173.366 176.000 0.169 0.000 1.058 130 Q CA -2.427 53.479 55.803 0.172 0.000 0.802 130 Q CB 2.597 31.406 28.738 0.118 0.000 1.303 130 Q HN 0.089 nan 8.270 nan 0.000 0.444 131 P HA 0.003 nan 4.420 nan 0.000 0.281 131 P C 0.442 177.813 177.300 0.119 0.000 1.252 131 P CA -0.379 62.789 63.100 0.114 0.000 0.778 131 P CB 1.529 33.282 31.700 0.089 0.000 0.895 132 V N 1.099 121.101 119.914 0.147 0.000 3.621 132 V HA 0.308 4.428 4.120 0.000 0.000 0.263 132 V C 0.397 176.579 176.094 0.147 0.000 1.272 132 V CA 0.295 62.687 62.300 0.152 0.000 1.080 132 V CB -0.074 31.863 31.823 0.190 0.000 0.816 132 V HN 0.319 nan 8.190 nan 0.000 0.451 133 L N 1.314 122.639 121.223 0.171 0.000 2.464 133 L HA 0.742 5.082 4.340 0.000 0.000 0.266 133 L C -0.854 176.098 176.870 0.136 0.000 0.965 133 L CA -0.798 54.128 54.840 0.142 0.000 0.833 133 L CB 1.998 44.147 42.059 0.150 0.000 1.296 133 L HN 0.311 nan 8.230 nan 0.000 0.405 134 R N 4.208 124.768 120.500 0.100 0.000 2.515 134 R HA 0.597 4.937 4.340 0.000 0.000 0.291 134 R C -1.532 174.813 176.300 0.075 0.000 1.046 134 R CA -0.721 55.432 56.100 0.088 0.000 0.914 134 R CB 1.571 31.910 30.300 0.065 0.000 1.191 134 R HN 0.843 nan 8.270 nan 0.000 0.435 135 R N 2.969 123.519 120.500 0.085 0.000 2.599 135 R HA 0.570 4.910 4.340 0.000 0.000 0.295 135 R C -0.264 176.077 176.300 0.068 0.000 0.963 135 R CA 0.544 56.685 56.100 0.070 0.000 0.883 135 R CB 1.733 32.079 30.300 0.077 0.000 1.171 135 R HN 0.855 nan 8.270 nan 0.000 0.450 136 G N 2.674 111.501 108.800 0.044 0.000 2.692 136 G HA2 -0.269 3.692 3.960 0.000 0.000 0.248 136 G HA3 -0.269 3.692 3.960 0.000 0.000 0.248 136 G C -0.627 174.291 174.900 0.031 0.000 1.340 136 G CA -0.180 44.941 45.100 0.035 0.000 0.896 136 G HN 0.620 nan 8.290 nan 0.000 0.570 137 R N -0.827 119.689 120.500 0.026 0.000 3.310 137 R HA 0.732 5.072 4.340 0.000 0.000 0.214 137 R C 1.621 177.968 176.300 0.078 0.000 1.680 137 R CA 0.244 56.353 56.100 0.015 0.000 0.927 137 R CB -0.068 30.200 30.300 -0.053 0.000 2.186 137 R HN 2.373 nan 8.270 nan 0.000 0.538 138 G N 0.026 108.891 108.800 0.108 0.000 2.284 138 G HA2 -0.212 3.748 3.960 0.000 0.000 0.230 138 G HA3 -0.212 3.748 3.960 0.000 0.000 0.230 138 G C -0.178 174.826 174.900 0.173 0.000 1.021 138 G CA 0.049 45.269 45.100 0.200 0.000 0.619 138 G HN 0.247 nan 8.290 nan 0.000 0.510 139 L N -0.111 121.164 121.223 0.086 0.000 2.409 139 L HA 0.847 5.187 4.340 0.000 0.000 0.262 139 L C -0.552 176.336 176.870 0.031 0.000 0.992 139 L CA -0.819 53.985 54.840 -0.060 0.000 0.817 139 L CB 2.529 44.368 42.059 -0.367 0.000 1.350 139 L HN 0.220 nan 8.230 nan 0.000 0.411 140 E N 1.407 121.627 120.200 0.034 0.000 2.307 140 E HA 0.558 4.909 4.350 0.000 0.000 0.280 140 E C -1.355 175.262 176.600 0.028 0.000 0.900 140 E CA -0.642 55.812 56.400 0.089 0.000 0.790 140 E CB 1.987 31.855 29.700 0.281 0.000 1.261 140 E HN 0.691 nan 8.360 nan 0.000 0.405 141 A N 4.118 126.952 122.820 0.023 0.000 2.450 141 A HA 0.239 4.559 4.320 0.000 0.000 0.255 141 A C -0.204 177.430 177.584 0.083 0.000 1.096 141 A CA 0.082 52.151 52.037 0.054 0.000 0.778 141 A CB 0.397 19.459 19.000 0.103 0.000 1.031 141 A HN 0.633 nan 8.150 nan 0.000 0.494 142 Q N 2.414 122.263 119.800 0.082 0.000 2.798 142 Q HA 0.440 4.780 4.340 0.000 0.000 0.250 142 Q C 0.837 176.883 176.000 0.077 0.000 1.006 142 Q CA 0.097 55.945 55.803 0.075 0.000 0.759 142 Q CB 1.184 29.956 28.738 0.058 0.000 1.201 142 Q HN 1.510 nan 8.270 nan 0.000 0.486 143 G N 3.138 111.991 108.800 0.087 0.000 2.574 143 G HA2 -0.407 3.554 3.960 0.000 0.000 0.301 143 G HA3 -0.407 3.554 3.960 0.000 0.000 0.301 143 G C 0.496 175.461 174.900 0.109 0.000 1.166 143 G CA 0.593 45.734 45.100 0.068 0.000 0.971 143 G HN 0.698 nan 8.290 nan 0.000 0.542 144 D N 1.179 121.623 120.400 0.073 0.000 2.340 144 D HA 0.266 4.906 4.640 0.000 0.000 0.220 144 D C 1.187 177.612 176.300 0.208 0.000 1.039 144 D CA 1.131 55.188 54.000 0.094 0.000 0.866 144 D CB -0.234 40.572 40.800 0.010 0.000 0.913 144 D HN 1.111 nan 8.370 nan 0.000 0.523 145 I N -2.911 117.756 120.570 0.161 0.000 2.892 145 I HA 0.583 4.753 4.170 0.000 0.000 0.306 145 I C -0.901 175.256 176.117 0.067 0.000 1.078 145 I CA -1.526 59.835 61.300 0.102 0.000 1.032 145 I CB 2.510 40.524 38.000 0.023 0.000 1.229 145 I HN -0.314 nan 8.210 nan 0.000 0.435 146 V N 3.722 123.628 119.914 -0.012 0.000 2.417 146 V HA 0.557 4.677 4.120 0.000 0.000 0.291 146 V C 0.175 176.164 176.094 -0.174 0.000 1.024 146 V CA -0.637 61.596 62.300 -0.111 0.000 0.861 146 V CB 1.300 32.997 31.823 -0.210 0.000 0.985 146 V HN 0.656 nan 8.190 nan 0.000 0.436 147 R N 2.542 122.933 120.500 -0.181 0.000 2.349 147 R HA 0.569 4.909 4.340 0.000 0.000 0.299 147 R C -1.114 174.986 176.300 -0.333 0.000 1.027 147 R CA -0.444 55.493 56.100 -0.272 0.000 0.958 147 R CB 1.917 32.038 30.300 -0.298 0.000 1.047 147 R HN 0.526 nan 8.270 nan 0.000 0.468 148 V N 4.484 124.172 119.914 -0.376 0.000 2.383 148 V HA 0.123 4.243 4.120 0.000 0.000 0.275 148 V C 0.169 176.073 176.094 -0.318 0.000 1.036 148 V CA -0.286 61.834 62.300 -0.300 0.000 0.889 148 V CB 1.243 32.923 31.823 -0.238 0.000 0.985 148 V HN 0.875 nan 8.190 nan 0.000 0.459 149 W N 0.866 122.115 121.300 -0.085 0.000 2.683 149 W HA 0.231 4.891 4.660 0.000 0.000 0.267 149 W C 0.256 176.762 176.519 -0.022 0.000 1.243 149 W CA -0.129 57.189 57.345 -0.045 0.000 1.380 149 W CB 0.556 29.993 29.460 -0.039 0.000 1.063 149 W HN 0.417 nan 8.180 nan 0.000 0.599 150 D N -0.096 120.436 120.400 0.219 0.000 2.425 150 D HA 0.178 4.818 4.640 0.000 0.000 0.240 150 D C -0.232 176.174 176.300 0.177 0.000 1.080 150 D CA -0.114 53.990 54.000 0.174 0.000 0.836 150 D CB 1.378 42.294 40.800 0.192 0.000 1.125 150 D HN -0.350 nan 8.370 nan 0.000 0.525 151 T N 1.130 115.711 114.554 0.045 0.000 2.946 151 T HA 0.516 4.866 4.350 0.000 0.000 0.311 151 T C 0.618 175.416 174.700 0.164 0.000 1.063 151 T CA 0.099 62.209 62.100 0.017 0.000 1.139 151 T CB 0.746 69.457 68.868 -0.262 0.000 0.994 151 T HN 0.570 nan 8.240 nan 0.000 0.547 152 G N 1.412 110.399 108.800 0.311 0.000 2.322 152 G HA2 0.425 4.385 3.960 0.000 0.000 0.295 152 G HA3 0.425 4.385 3.960 0.000 0.000 0.295 152 G C -1.660 173.407 174.900 0.279 0.000 1.369 152 G CA -1.048 44.158 45.100 0.176 0.000 0.821 152 G HN 0.703 nan 8.290 nan 0.000 0.536 153 I N 0.736 121.305 120.570 -0.001 0.000 2.331 153 I HA 0.450 4.620 4.170 0.000 0.000 0.292 153 I C -0.932 175.157 176.117 -0.047 0.000 0.998 153 I CA -0.556 60.779 61.300 0.057 0.000 1.267 153 I CB 1.123 39.084 38.000 -0.066 0.000 1.386 153 I HN 0.376 nan 8.210 nan 0.000 0.476 154 Y N 5.613 126.032 120.300 0.198 0.000 2.409 154 Y HA 0.402 4.952 4.550 0.000 0.000 0.343 154 Y C -0.248 175.768 175.900 0.193 0.000 0.973 154 Y CA -0.991 57.243 58.100 0.224 0.000 1.064 154 Y CB 1.856 40.514 38.460 0.329 0.000 1.207 154 Y HN 0.362 nan 8.280 nan 0.000 0.452 155 L N 4.742 126.141 121.223 0.293 0.000 2.360 155 L HA 0.422 4.762 4.340 0.000 0.000 0.276 155 L C -1.233 175.793 176.870 0.261 0.000 1.121 155 L CA 0.112 55.087 54.840 0.226 0.000 0.845 155 L CB 0.061 42.222 42.059 0.171 0.000 1.143 155 L HN 0.676 nan 8.230 nan 0.000 0.452 156 L N 6.812 128.165 121.223 0.216 0.000 2.356 156 L HA 0.552 4.892 4.340 0.000 0.000 0.277 156 L C -1.365 175.528 176.870 0.038 0.000 0.996 156 L CA -0.810 54.015 54.840 -0.024 0.000 0.822 156 L CB 1.322 43.462 42.059 0.135 0.000 1.256 156 L HN 0.788 nan 8.230 nan 0.000 0.413 157 Y N 2.058 122.277 120.300 -0.134 0.000 2.536 157 Y HA 0.803 5.353 4.550 0.000 0.000 0.347 157 Y C -0.739 175.062 175.900 -0.165 0.000 1.000 157 Y CA -1.219 56.783 58.100 -0.164 0.000 1.051 157 Y CB 1.964 40.408 38.460 -0.027 0.000 1.259 157 Y HN 0.386 nan 8.280 nan 0.000 0.468 158 S N 2.237 117.855 115.700 -0.137 0.000 2.668 158 S HA 0.376 4.847 4.470 0.000 0.000 0.277 158 S C -1.786 172.639 174.600 -0.291 0.000 1.170 158 S CA -0.559 57.546 58.200 -0.159 0.000 0.994 158 S CB 1.337 64.527 63.200 -0.016 0.000 1.051 158 S HN 0.928 nan 8.310 nan 0.000 0.484 159 Q N 3.650 123.203 119.800 -0.412 0.000 2.375 159 Q HA 0.790 5.130 4.340 0.000 0.000 0.271 159 Q C -1.819 173.963 176.000 -0.364 0.000 1.074 159 Q CA -0.725 54.821 55.803 -0.429 0.000 0.808 159 Q CB 1.934 30.246 28.738 -0.709 0.000 1.327 159 Q HN 0.561 nan 8.270 nan 0.000 0.441 160 V N 3.712 123.470 119.914 -0.259 0.000 2.709 160 V HA 0.446 4.566 4.120 0.000 0.000 0.308 160 V C -1.156 174.639 176.094 -0.499 0.000 1.062 160 V CA -0.913 61.142 62.300 -0.409 0.000 0.901 160 V CB 1.725 33.215 31.823 -0.554 0.000 1.003 160 V HN 0.748 nan 8.190 nan 0.000 0.425 161 L N 5.014 125.961 121.223 -0.461 0.000 2.280 161 L HA 0.700 5.040 4.340 0.000 0.000 0.287 161 L C -1.134 175.524 176.870 -0.354 0.000 1.023 161 L CA 0.201 54.880 54.840 -0.268 0.000 0.819 161 L CB 0.582 42.589 42.059 -0.086 0.000 1.212 161 L HN 0.429 nan 8.230 nan 0.000 0.420 162 F N 3.929 123.916 119.950 0.061 0.000 2.422 162 F HA 0.422 4.949 4.527 0.000 0.000 0.333 162 F C 0.028 175.873 175.800 0.074 0.000 1.095 162 F CA -0.365 57.659 58.000 0.041 0.000 1.038 162 F CB 1.172 40.174 39.000 0.004 0.000 1.156 162 F HN 0.535 nan 8.300 nan 0.000 0.483 163 H N 2.292 121.403 119.070 0.069 0.000 2.569 163 H HA 0.352 4.908 4.556 0.000 0.000 0.247 163 H C -1.757 173.492 175.328 -0.133 0.000 1.346 163 H CA -0.692 55.239 56.048 -0.194 0.000 1.502 163 H CB 0.109 29.713 29.762 -0.263 0.000 1.512 163 H HN 0.563 nan 8.280 nan 0.000 0.502 164 D N 3.099 123.386 120.400 -0.188 0.000 2.937 164 D HA 0.047 4.688 4.640 0.000 0.000 0.215 164 D C 0.791 177.004 176.300 -0.146 0.000 1.274 164 D CA -0.299 53.597 54.000 -0.173 0.000 0.869 164 D CB 2.010 42.770 40.800 -0.066 0.000 1.675 164 D HN 0.311 nan 8.370 nan 0.000 0.538 165 V N 0.640 120.472 119.914 -0.136 0.000 3.541 165 V HA 0.188 4.308 4.120 0.000 0.000 0.267 165 V C 0.885 176.955 176.094 -0.039 0.000 1.213 165 V CA 0.396 62.648 62.300 -0.079 0.000 1.149 165 V CB -0.450 31.333 31.823 -0.066 0.000 0.822 165 V HN 0.482 nan 8.190 nan 0.000 0.462 166 T N 3.233 117.751 114.554 -0.059 0.000 2.905 166 T HA 0.084 4.435 4.350 0.000 0.000 0.299 166 T C 0.815 175.483 174.700 -0.053 0.000 1.024 166 T CA 0.914 62.999 62.100 -0.025 0.000 1.151 166 T CB 0.330 69.145 68.868 -0.089 0.000 0.987 166 T HN 0.664 nan 8.240 nan 0.000 0.535 167 F N 2.146 122.049 119.950 -0.077 0.000 2.120 167 F HA -0.029 4.499 4.527 0.000 0.000 0.300 167 F C 1.075 176.830 175.800 -0.076 0.000 1.095 167 F CA 0.732 58.694 58.000 -0.063 0.000 1.249 167 F CB -1.259 37.712 39.000 -0.047 0.000 0.995 167 F HN 0.531 nan 8.300 nan 0.000 0.480 168 T N -0.929 112.963 114.554 -1.103 0.000 2.893 168 T HA 0.679 5.029 4.350 0.000 0.000 0.291 168 T C -0.544 173.781 174.700 -0.625 0.000 1.028 168 T CA -1.015 60.626 62.100 -0.765 0.000 0.995 168 T CB 2.467 70.839 68.868 -0.826 0.000 1.051 168 T HN 0.129 nan 8.240 nan 0.000 0.470 169 M N 0.946 120.206 119.600 -0.566 0.000 2.691 169 M HA 0.899 5.379 4.480 0.000 0.000 0.293 169 M C 0.365 176.262 176.300 -0.672 0.000 1.259 169 M CA -0.326 54.505 55.300 -0.782 0.000 0.827 169 M CB 1.896 33.705 32.600 -1.318 0.000 1.753 169 M HN 1.316 nan 8.290 nan 0.000 0.465 170 G N 0.968 109.396 108.800 -0.620 0.000 2.327 170 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 170 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 170 G C -2.316 172.670 174.900 0.143 0.000 1.290 170 G CA -0.580 44.471 45.100 -0.082 0.000 0.857 170 G HN 0.795 nan 8.290 nan 0.000 0.520 171 Q N -0.698 119.188 119.800 0.145 0.000 2.421 171 Q HA 0.705 5.045 4.340 0.000 0.000 0.280 171 Q C -1.757 174.240 176.000 -0.004 0.000 1.085 171 Q CA -0.960 54.898 55.803 0.093 0.000 0.807 171 Q CB 2.342 31.149 28.738 0.115 0.000 1.405 171 Q HN 0.840 nan 8.270 nan 0.000 0.419 172 V N 1.687 121.565 119.914 -0.060 0.000 2.378 172 V HA 0.396 4.516 4.120 0.000 0.000 0.288 172 V C -0.365 175.591 176.094 -0.230 0.000 1.016 172 V CA -0.745 61.475 62.300 -0.134 0.000 0.840 172 V CB 1.646 33.413 31.823 -0.093 0.000 0.994 172 V HN 0.638 nan 8.190 nan 0.000 0.431 173 V N 4.350 123.994 119.914 -0.449 0.000 2.394 173 V HA 0.665 4.785 4.120 0.000 0.000 0.282 173 V C 0.161 175.957 176.094 -0.497 0.000 1.031 173 V CA 0.021 61.977 62.300 -0.573 0.000 0.881 173 V CB 1.635 32.794 31.823 -1.107 0.000 0.982 173 V HN 0.953 nan 8.190 nan 0.000 0.451 174 S N 3.889 119.392 115.700 -0.328 0.000 2.627 174 S HA 0.740 5.210 4.470 0.000 0.000 0.283 174 S C -0.678 173.804 174.600 -0.198 0.000 1.127 174 S CA -0.915 57.135 58.200 -0.250 0.000 0.863 174 S CB 2.350 65.451 63.200 -0.165 0.000 1.121 174 S HN 0.807 nan 8.310 nan 0.000 0.479 175 R N 0.937 121.339 120.500 -0.163 0.000 2.534 175 R HA 0.551 4.891 4.340 0.000 0.000 0.301 175 R C -1.399 174.847 176.300 -0.089 0.000 0.961 175 R CA -0.352 55.678 56.100 -0.117 0.000 0.871 175 R CB 1.141 31.379 30.300 -0.104 0.000 1.170 175 R HN 0.690 nan 8.270 nan 0.000 0.446 176 E N 2.076 122.227 120.200 -0.081 0.000 2.224 176 E HA 0.574 4.924 4.350 0.000 0.000 0.265 176 E C -1.217 175.341 176.600 -0.071 0.000 0.878 176 E CA -0.826 55.532 56.400 -0.070 0.000 0.759 176 E CB 2.240 31.900 29.700 -0.067 0.000 1.164 176 E HN 0.882 nan 8.360 nan 0.000 0.414 177 G N 2.086 110.847 108.800 -0.064 0.000 2.443 177 G HA2 0.137 4.097 3.960 0.000 0.000 0.303 177 G HA3 0.137 4.097 3.960 0.000 0.000 0.303 177 G C -1.106 173.755 174.900 -0.064 0.000 1.613 177 G CA -0.820 44.242 45.100 -0.065 0.000 0.879 177 G HN 0.505 nan 8.290 nan 0.000 0.632 178 Q N -0.276 119.486 119.800 -0.063 0.000 2.460 178 Q HA -0.194 4.146 4.340 0.000 0.000 0.311 178 Q C 1.309 177.276 176.000 -0.054 0.000 1.396 178 Q CA 1.383 57.147 55.803 -0.065 0.000 0.838 178 Q CB -1.713 26.971 28.738 -0.092 0.000 1.140 178 Q HN 2.791 nan 8.270 nan 0.000 0.415 179 G N 0.153 108.925 108.800 -0.047 0.000 2.233 179 G HA2 -0.364 3.596 3.960 0.000 0.000 0.270 179 G HA3 -0.364 3.596 3.960 0.000 0.000 0.270 179 G C 0.045 174.922 174.900 -0.038 0.000 1.011 179 G CA 1.024 46.100 45.100 -0.040 0.000 0.762 179 G HN 0.496 nan 8.290 nan 0.000 0.511 180 R N -1.073 119.401 120.500 -0.043 0.000 2.698 180 R HA 0.606 4.946 4.340 0.000 0.000 0.275 180 R C -0.363 175.910 176.300 -0.044 0.000 1.001 180 R CA -0.986 55.090 56.100 -0.040 0.000 0.896 180 R CB 1.305 31.581 30.300 -0.039 0.000 1.218 180 R HN 0.212 nan 8.270 nan 0.000 0.462 181 R N 1.821 122.296 120.500 -0.042 0.000 2.532 181 R HA 0.281 4.621 4.340 0.000 0.000 0.295 181 R C -1.193 175.078 176.300 -0.048 0.000 0.968 181 R CA -0.345 55.726 56.100 -0.049 0.000 0.916 181 R CB 1.541 31.814 30.300 -0.045 0.000 1.124 181 R HN 0.654 nan 8.270 nan 0.000 0.463 182 E N 2.445 122.607 120.200 -0.063 0.000 2.287 182 E HA 0.163 4.513 4.350 0.000 0.000 0.274 182 E C -1.398 175.141 176.600 -0.100 0.000 0.896 182 E CA -0.550 55.813 56.400 -0.061 0.000 0.788 182 E CB 1.794 31.468 29.700 -0.042 0.000 1.244 182 E HN 0.541 nan 8.360 nan 0.000 0.408 183 T N 5.014 119.513 114.554 -0.092 0.000 2.870 183 T HA 0.145 4.495 4.350 0.000 0.000 0.300 183 T C 1.382 175.986 174.700 -0.160 0.000 0.989 183 T CA 0.082 62.102 62.100 -0.134 0.000 1.139 183 T CB 0.598 69.413 68.868 -0.088 0.000 0.920 183 T HN 0.463 nan 8.240 nan 0.000 0.537 184 L N 2.127 123.156 121.223 -0.323 0.000 2.189 184 L HA 0.347 4.687 4.340 0.000 0.000 0.199 184 L C 0.280 177.085 176.870 -0.107 0.000 1.074 184 L CA 0.597 55.141 54.840 -0.492 0.000 0.783 184 L CB 0.051 41.467 42.059 -1.071 0.000 0.955 184 L HN 0.711 nan 8.230 nan 0.000 0.460 185 F N -2.003 117.844 119.950 -0.171 0.000 2.678 185 F HA 0.669 5.196 4.527 0.000 0.000 0.308 185 F C -0.825 174.953 175.800 -0.038 0.000 1.118 185 F CA -1.463 56.523 58.000 -0.024 0.000 0.959 185 F CB 1.162 40.206 39.000 0.073 0.000 1.305 185 F HN -0.295 nan 8.300 nan 0.000 0.443 186 R N 0.876 121.501 120.500 0.209 0.000 2.740 186 R HA 0.726 5.067 4.340 0.000 0.000 0.282 186 R C -1.700 174.713 176.300 0.189 0.000 0.969 186 R CA -0.829 55.341 56.100 0.118 0.000 0.918 186 R CB 2.004 32.337 30.300 0.056 0.000 1.175 186 R HN 0.981 nan 8.270 nan 0.000 0.464 187 c N 3.927 122.615 118.600 0.146 0.000 2.455 187 c HA 0.729 5.299 4.570 0.000 0.000 0.320 187 c C -0.881 173.252 174.090 0.072 0.000 1.226 187 c CA -0.486 55.922 56.329 0.131 0.000 1.569 187 c CB -0.001 42.606 42.510 0.162 0.000 2.200 187 c HN 0.776 nan 8.230 nan 0.000 0.491 188 I N 4.702 125.298 120.570 0.044 0.000 2.569 188 I HA 0.561 4.731 4.170 0.000 0.000 0.290 188 I C -0.600 175.503 176.117 -0.022 0.000 1.088 188 I CA -0.469 60.817 61.300 -0.024 0.000 1.047 188 I CB 1.873 39.850 38.000 -0.038 0.000 1.237 188 I HN 0.455 nan 8.210 nan 0.000 0.421 189 R N 3.445 123.896 120.500 -0.081 0.000 2.514 189 R HA 0.478 4.818 4.340 0.000 0.000 0.296 189 R C -1.199 175.030 176.300 -0.119 0.000 1.012 189 R CA -0.506 55.562 56.100 -0.053 0.000 0.897 189 R CB 1.836 32.144 30.300 0.013 0.000 1.184 189 R HN 0.626 nan 8.270 nan 0.000 0.440 190 S N 4.469 120.126 115.700 -0.072 0.000 2.562 190 S HA 0.359 4.830 4.470 0.000 0.000 0.281 190 S C -0.023 174.552 174.600 -0.042 0.000 1.333 190 S CA -0.082 58.078 58.200 -0.067 0.000 1.052 190 S CB 0.369 63.568 63.200 -0.002 0.000 0.884 190 S HN 0.395 nan 8.310 nan 0.000 0.506 191 M N 3.005 122.575 119.600 -0.049 0.000 2.508 191 M HA 0.446 4.926 4.480 0.000 0.000 0.327 191 M C -2.535 173.773 176.300 0.015 0.000 1.160 191 M CA -2.884 52.404 55.300 -0.021 0.000 0.980 191 M CB 0.323 32.883 32.600 -0.066 0.000 1.693 191 M HN 0.243 nan 8.290 nan 0.000 0.452 192 P HA 0.085 nan 4.420 nan 0.000 0.268 192 P C 0.512 177.826 177.300 0.022 0.000 1.208 192 P CA 0.077 63.200 63.100 0.037 0.000 0.777 192 P CB 0.387 32.120 31.700 0.056 0.000 0.875 193 S N -0.971 114.744 115.700 0.025 0.000 2.528 193 S HA -0.011 4.459 4.470 0.000 0.000 0.219 193 S C 0.598 175.201 174.600 0.006 0.000 0.985 193 S CA 0.050 58.260 58.200 0.016 0.000 0.914 193 S CB -0.281 62.932 63.200 0.020 0.000 0.776 193 S HN 0.517 nan 8.310 nan 0.000 0.526 194 D N 2.514 122.923 120.400 0.016 0.000 2.280 194 D HA 0.249 4.889 4.640 0.000 0.000 0.243 194 D C -1.899 174.408 176.300 0.011 0.000 1.129 194 D CA -2.025 51.986 54.000 0.018 0.000 0.848 194 D CB 1.886 42.709 40.800 0.037 0.000 1.107 194 D HN -0.013 nan 8.370 nan 0.000 0.471 195 P HA -0.104 nan 4.420 nan 0.000 0.216 195 P C 0.641 177.974 177.300 0.055 0.000 1.150 195 P CA 0.808 63.874 63.100 -0.056 0.000 0.837 195 P CB 0.362 32.022 31.700 -0.066 0.000 0.786 196 D N -0.986 119.481 120.400 0.112 0.000 2.263 196 D HA -0.092 4.548 4.640 0.000 0.000 0.208 196 D C 1.773 178.241 176.300 0.279 0.000 0.971 196 D CA 0.907 55.028 54.000 0.202 0.000 0.867 196 D CB -0.211 40.672 40.800 0.138 0.000 0.929 196 D HN 0.253 nan 8.370 nan 0.000 0.492 197 R N -0.236 120.386 120.500 0.203 0.000 2.335 197 R HA 0.310 4.650 4.340 0.000 0.000 0.210 197 R C 0.544 176.993 176.300 0.249 0.000 0.892 197 R CA -0.012 56.226 56.100 0.229 0.000 1.048 197 R CB 0.803 31.183 30.300 0.134 0.000 1.067 197 R HN -0.098 nan 8.270 nan 0.000 0.524 198 A N 1.349 124.237 122.820 0.114 0.000 2.922 198 A HA 0.283 4.603 4.320 0.000 0.000 0.298 198 A C -1.149 176.423 177.584 -0.021 0.000 1.588 198 A CA 0.074 52.132 52.037 0.035 0.000 1.288 198 A CB -0.465 18.499 19.000 -0.059 0.000 1.130 198 A HN 0.161 nan 8.150 nan 0.000 0.557 199 Y N 1.095 121.497 120.300 0.170 0.000 2.391 199 Y HA 0.535 5.085 4.550 0.000 0.000 0.341 199 Y C 0.007 175.983 175.900 0.128 0.000 0.965 199 Y CA -0.814 57.380 58.100 0.157 0.000 1.067 199 Y CB 2.203 40.708 38.460 0.074 0.000 1.199 199 Y HN 0.586 nan 8.280 nan 0.000 0.450 200 N N 0.922 119.801 118.700 0.298 0.000 2.452 200 N HA 0.240 4.980 4.740 0.000 0.000 0.277 200 N C -1.453 174.205 175.510 0.246 0.000 1.078 200 N CA -0.543 52.648 53.050 0.235 0.000 0.947 200 N CB 2.333 40.937 38.487 0.196 0.000 1.655 200 N HN 0.612 nan 8.380 nan 0.000 0.490 201 S N -0.056 115.749 115.700 0.177 0.000 2.616 201 S HA 0.579 5.049 4.470 0.000 0.000 0.277 201 S C -0.120 174.586 174.600 0.177 0.000 1.234 201 S CA -0.530 57.751 58.200 0.134 0.000 1.028 201 S CB 1.456 64.715 63.200 0.099 0.000 0.988 201 S HN 0.565 nan 8.310 nan 0.000 0.522 202 c N 3.425 122.128 118.600 0.171 0.000 2.383 202 c HA 0.645 5.215 4.570 0.000 0.000 0.330 202 c C -1.303 172.888 174.090 0.168 0.000 1.168 202 c CA -0.594 55.860 56.329 0.208 0.000 1.374 202 c CB -0.544 42.161 42.510 0.325 0.000 2.014 202 c HN 0.918 nan 8.230 nan 0.000 0.439 203 Y N 4.089 124.426 120.300 0.062 0.000 2.393 203 Y HA 0.749 5.299 4.550 0.000 0.000 0.341 203 Y C -0.058 175.878 175.900 0.061 0.000 0.988 203 Y CA 0.123 58.252 58.100 0.049 0.000 1.078 203 Y CB 1.650 40.139 38.460 0.049 0.000 1.203 203 Y HN 0.645 nan 8.280 nan 0.000 0.453 204 S N 3.443 118.898 115.700 -0.408 0.000 2.596 204 S HA 0.947 5.417 4.470 0.000 0.000 0.270 204 S C -1.790 172.317 174.600 -0.822 0.000 1.155 204 S CA 0.022 58.008 58.200 -0.358 0.000 0.827 204 S CB 1.233 64.381 63.200 -0.087 0.000 1.130 204 S HN 1.356 nan 8.310 nan 0.000 0.467 205 A N 0.660 122.972 122.820 -0.848 0.000 2.608 205 A HA 0.933 5.253 4.320 0.000 0.000 0.292 205 A C -0.217 177.029 177.584 -0.564 0.000 1.066 205 A CA -0.097 51.481 52.037 -0.764 0.000 0.676 205 A CB 0.842 19.738 19.000 -0.173 0.000 1.277 205 A HN 1.760 nan 8.150 nan 0.000 0.413 206 G N -1.192 107.459 108.800 -0.247 0.000 2.550 206 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 206 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 206 G C -1.851 172.913 174.900 -0.226 0.000 1.402 206 G CA -0.137 44.851 45.100 -0.187 0.000 0.784 206 G HN 1.368 nan 8.290 nan 0.000 0.482 207 V N 0.376 119.919 119.914 -0.619 0.000 2.417 207 V HA 0.768 4.888 4.120 0.000 0.000 0.291 207 V C -1.056 174.555 176.094 -0.804 0.000 1.024 207 V CA -0.374 61.674 62.300 -0.421 0.000 0.861 207 V CB 0.717 32.406 31.823 -0.224 0.000 0.985 207 V HN 0.521 nan 8.190 nan 0.000 0.436 208 F N 1.471 121.535 119.950 0.190 0.000 2.601 208 F HA 0.429 4.956 4.527 0.000 0.000 0.309 208 F C 0.080 176.059 175.800 0.298 0.000 1.089 208 F CA -0.744 57.386 58.000 0.217 0.000 0.940 208 F CB 1.564 40.691 39.000 0.212 0.000 1.273 208 F HN 0.464 nan 8.300 nan 0.000 0.450 209 H N 3.788 123.054 119.070 0.326 0.000 2.944 209 H HA 0.469 5.025 4.556 0.000 0.000 0.278 209 H C -0.930 174.577 175.328 0.297 0.000 1.083 209 H CA -0.334 55.879 56.048 0.275 0.000 1.479 209 H CB 0.510 30.392 29.762 0.200 0.000 1.486 209 H HN 0.423 nan 8.280 nan 0.000 0.493 210 L N 4.850 126.357 121.223 0.474 0.000 2.309 210 L HA 0.263 4.603 4.340 0.000 0.000 0.282 210 L C -0.249 176.723 176.870 0.170 0.000 1.036 210 L CA -0.683 54.313 54.840 0.260 0.000 0.806 210 L CB 1.554 43.723 42.059 0.184 0.000 1.220 210 L HN 0.659 nan 8.230 nan 0.000 0.429 211 H N 1.562 120.614 119.070 -0.029 0.000 2.492 211 H HA 0.187 4.743 4.556 0.000 0.000 0.345 211 H C -0.363 174.932 175.328 -0.055 0.000 1.136 211 H CA -0.341 55.669 56.048 -0.064 0.000 1.202 211 H CB 1.576 31.267 29.762 -0.119 0.000 1.524 211 H HN 0.552 nan 8.280 nan 0.000 0.506 212 Q N 2.602 122.290 119.800 -0.187 0.000 2.310 212 Q HA 0.035 4.375 4.340 0.000 0.000 0.315 212 Q C 0.737 176.690 176.000 -0.078 0.000 1.081 212 Q CA 1.429 57.162 55.803 -0.117 0.000 0.981 212 Q CB 0.023 28.698 28.738 -0.105 0.000 1.184 212 Q HN 1.080 nan 8.270 nan 0.000 0.389 213 G N 3.254 111.925 108.800 -0.214 0.000 2.217 213 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 213 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 213 G C -0.318 174.465 174.900 -0.195 0.000 0.990 213 G CA 0.143 45.105 45.100 -0.228 0.000 0.627 213 G HN 0.718 nan 8.290 nan 0.000 0.522 214 D N 0.173 120.482 120.400 -0.150 0.000 2.368 214 D HA 0.542 5.182 4.640 0.000 0.000 0.240 214 D C 0.624 176.826 176.300 -0.163 0.000 1.169 214 D CA 0.307 54.234 54.000 -0.122 0.000 0.906 214 D CB 0.898 41.651 40.800 -0.078 0.000 1.187 214 D HN 0.310 nan 8.370 nan 0.000 0.435 215 I N 2.230 122.724 120.570 -0.127 0.000 2.418 215 I HA 0.187 4.357 4.170 0.000 0.000 0.287 215 I C -0.551 175.509 176.117 -0.096 0.000 1.008 215 I CA -0.715 60.514 61.300 -0.118 0.000 1.104 215 I CB 1.461 39.402 38.000 -0.098 0.000 1.264 215 I HN 0.033 nan 8.210 nan 0.000 0.438 216 I N 5.546 126.064 120.570 -0.086 0.000 2.331 216 I HA 0.354 4.524 4.170 0.000 0.000 0.292 216 I C 0.411 176.504 176.117 -0.039 0.000 0.998 216 I CA -0.368 60.896 61.300 -0.060 0.000 1.267 216 I CB 1.184 39.196 38.000 0.020 0.000 1.386 216 I HN 0.528 nan 8.210 nan 0.000 0.476 217 T N 3.234 117.750 114.554 -0.062 0.000 2.856 217 T HA 0.757 5.107 4.350 0.000 0.000 0.283 217 T C -0.422 174.251 174.700 -0.045 0.000 1.008 217 T CA -0.766 61.322 62.100 -0.021 0.000 0.997 217 T CB 2.191 71.038 68.868 -0.034 0.000 0.992 217 T HN 0.185 nan 8.240 nan 0.000 0.454 218 V N 2.929 122.876 119.914 0.055 0.000 2.407 218 V HA 0.515 4.635 4.120 0.000 0.000 0.291 218 V C -0.238 175.892 176.094 0.061 0.000 1.018 218 V CA -0.750 61.578 62.300 0.047 0.000 0.842 218 V CB 1.212 33.140 31.823 0.176 0.000 0.996 218 V HN 0.859 nan 8.190 nan 0.000 0.426 219 K N 4.752 125.155 120.400 0.005 0.000 2.397 219 K HA 0.639 4.959 4.320 0.000 0.000 0.253 219 K C -1.443 175.168 176.600 0.018 0.000 0.932 219 K CA -0.854 55.437 56.287 0.006 0.000 0.795 219 K CB 2.678 35.167 32.500 -0.018 0.000 1.159 219 K HN 0.417 nan 8.250 nan 0.000 0.424 220 I N 4.569 125.162 120.570 0.038 0.000 2.291 220 I HA 0.190 4.360 4.170 0.000 0.000 0.290 220 I C -2.031 174.094 176.117 0.013 0.000 1.050 220 I CA -2.470 58.869 61.300 0.065 0.000 1.245 220 I CB 1.101 39.190 38.000 0.149 0.000 1.405 220 I HN 0.330 nan 8.210 nan 0.000 0.478 221 P HA 0.144 nan 4.420 nan 0.000 0.261 221 P C -0.596 176.683 177.300 -0.035 0.000 1.650 221 P CA 0.022 63.105 63.100 -0.028 0.000 0.846 221 P CB -0.013 31.666 31.700 -0.036 0.000 1.758 222 R N 0.227 120.709 120.500 -0.030 0.000 2.744 222 R HA 0.717 5.057 4.340 0.000 0.000 0.279 222 R C -0.360 175.931 176.300 -0.015 0.000 0.977 222 R CA -0.873 55.209 56.100 -0.029 0.000 0.906 222 R CB 1.158 31.427 30.300 -0.052 0.000 1.197 222 R HN -0.049 nan 8.270 nan 0.000 0.463 223 A N 1.462 124.273 122.820 -0.014 0.000 2.388 223 A HA 0.271 4.592 4.320 0.000 0.000 0.257 223 A C -0.297 177.280 177.584 -0.012 0.000 1.095 223 A CA -0.122 51.908 52.037 -0.012 0.000 0.791 223 A CB -0.364 18.629 19.000 -0.012 0.000 1.029 223 A HN 0.972 nan 8.150 nan 0.000 0.489 224 N N -0.675 118.018 118.700 -0.012 0.000 2.721 224 N HA -0.180 4.560 4.740 0.000 0.000 0.249 224 N C 0.213 175.719 175.510 -0.006 0.000 1.072 224 N CA 0.153 53.195 53.050 -0.013 0.000 0.710 224 N CB -1.225 37.253 38.487 -0.016 0.000 0.993 224 N HN 1.122 nan 8.380 nan 0.000 0.547 225 A N 0.465 123.290 122.820 0.009 0.000 2.531 225 A HA 0.167 4.487 4.320 0.000 0.000 0.236 225 A C 0.608 178.222 177.584 0.049 0.000 1.062 225 A CA 0.470 52.533 52.037 0.043 0.000 0.760 225 A CB 0.430 19.491 19.000 0.101 0.000 0.995 225 A HN 0.124 nan 8.150 nan 0.000 0.501 226 K N 2.307 122.748 120.400 0.068 0.000 2.257 226 K HA 0.424 4.744 4.320 0.000 0.000 0.270 226 K C -0.836 175.825 176.600 0.101 0.000 1.098 226 K CA -0.014 56.303 56.287 0.051 0.000 0.943 226 K CB 0.155 32.651 32.500 -0.007 0.000 1.316 226 K HN 0.625 nan 8.250 nan 0.000 0.447 227 L N -1.426 119.813 121.223 0.027 0.000 2.371 227 L HA 0.604 4.944 4.340 0.000 0.000 0.262 227 L C 0.147 176.972 176.870 -0.075 0.000 1.006 227 L CA -0.793 54.006 54.840 -0.069 0.000 0.818 227 L CB 1.953 43.890 42.059 -0.204 0.000 1.354 227 L HN 0.176 nan 8.230 nan 0.000 0.415 228 S N 0.938 116.581 115.700 -0.095 0.000 2.549 228 S HA 0.404 4.874 4.470 0.000 0.000 0.279 228 S C 0.884 175.427 174.600 -0.094 0.000 1.321 228 S CA -0.498 57.662 58.200 -0.066 0.000 1.054 228 S CB 0.259 63.424 63.200 -0.059 0.000 0.899 228 S HN 0.730 nan 8.310 nan 0.000 0.497 229 L N 3.611 124.790 121.223 -0.075 0.000 2.554 229 L HA 0.125 4.466 4.340 0.000 0.000 0.226 229 L C 1.439 178.279 176.870 -0.051 0.000 1.137 229 L CA -0.031 54.763 54.840 -0.076 0.000 0.863 229 L CB -0.365 41.657 42.059 -0.061 0.000 0.985 229 L HN 0.619 nan 8.230 nan 0.000 0.451 230 S N 1.369 117.020 115.700 -0.081 0.000 2.546 230 S HA 0.049 4.519 4.470 0.000 0.000 0.290 230 S C -1.064 173.498 174.600 -0.064 0.000 1.290 230 S CA -1.143 56.967 58.200 -0.150 0.000 1.069 230 S CB 0.721 63.709 63.200 -0.353 0.000 0.846 230 S HN 0.041 nan 8.310 nan 0.000 0.495 231 P HA -0.076 nan 4.420 nan 0.000 0.225 231 P C 0.245 177.766 177.300 0.368 0.000 1.148 231 P CA 1.295 64.533 63.100 0.230 0.000 0.779 231 P CB -0.379 31.474 31.700 0.255 0.000 0.780 232 H N -3.575 115.649 119.070 0.256 0.000 2.586 232 H HA 0.462 5.018 4.556 0.000 0.000 0.273 232 H C 1.862 177.417 175.328 0.379 0.000 0.997 232 H CA 0.346 56.570 56.048 0.293 0.000 1.177 232 H CB -0.475 29.379 29.762 0.154 0.000 1.471 232 H HN 0.041 nan 8.280 nan 0.000 0.538 233 G N 0.257 109.144 108.800 0.146 0.000 2.651 233 G HA2 0.059 4.019 3.960 0.000 0.000 0.207 233 G HA3 0.059 4.019 3.960 0.000 0.000 0.207 233 G C 0.292 175.204 174.900 0.020 0.000 1.131 233 G CA 0.170 45.324 45.100 0.089 0.000 0.816 233 G HN 0.303 nan 8.290 nan 0.000 0.534 234 T N 1.175 115.763 114.554 0.057 0.000 2.812 234 T HA 0.615 4.965 4.350 0.000 0.000 0.282 234 T C -1.228 173.606 174.700 0.224 0.000 0.990 234 T CA -0.344 61.734 62.100 -0.038 0.000 0.960 234 T CB 1.438 70.269 68.868 -0.061 0.000 0.948 234 T HN 0.328 nan 8.240 nan 0.000 0.438 235 F N 1.620 121.720 119.950 0.251 0.000 2.773 235 F HA 0.874 5.401 4.527 0.000 0.000 0.314 235 F C -2.357 173.389 175.800 -0.090 0.000 1.160 235 F CA -1.677 56.425 58.000 0.169 0.000 0.920 235 F CB 1.075 40.146 39.000 0.119 0.000 1.323 235 F HN 0.452 nan 8.300 nan 0.000 0.457 236 L N 1.107 122.210 121.223 -0.200 0.000 2.493 236 L HA 0.975 5.315 4.340 0.000 0.000 0.265 236 L C -0.742 175.731 176.870 -0.663 0.000 0.954 236 L CA -0.146 54.317 54.840 -0.629 0.000 0.844 236 L CB 2.018 43.301 42.059 -1.293 0.000 1.302 236 L HN 1.229 nan 8.230 nan 0.000 0.405 237 G N 2.487 110.591 108.800 -1.160 0.000 2.690 237 G HA2 0.731 4.691 3.960 0.000 0.000 0.291 237 G HA3 0.731 4.691 3.960 0.000 0.000 0.291 237 G C -2.113 172.176 174.900 -1.019 0.000 1.403 237 G CA -0.459 44.022 45.100 -1.032 0.000 0.864 237 G HN 0.328 nan 8.290 nan 0.000 0.480 238 F N -0.488 119.365 119.950 -0.160 0.000 2.581 238 F HA 0.621 5.148 4.527 0.000 0.000 0.311 238 F C -0.295 175.645 175.800 0.234 0.000 1.113 238 F CA -0.897 57.142 58.000 0.066 0.000 0.935 238 F CB 2.912 41.926 39.000 0.024 0.000 1.232 238 F HN 0.314 nan 8.300 nan 0.000 0.445 239 V N 2.521 122.721 119.914 0.477 0.000 2.524 239 V HA 0.318 4.438 4.120 0.000 0.000 0.297 239 V C -0.351 175.922 176.094 0.297 0.000 1.035 239 V CA -1.251 61.256 62.300 0.345 0.000 0.867 239 V CB 1.776 33.722 31.823 0.205 0.000 1.004 239 V HN 0.667 nan 8.190 nan 0.000 0.426 240 K N 4.869 125.390 120.400 0.201 0.000 2.383 240 K HA 0.476 4.796 4.320 0.000 0.000 0.286 240 K C -0.604 176.032 176.600 0.060 0.000 1.051 240 K CA -0.085 56.079 56.287 -0.206 0.000 0.974 240 K CB 0.393 32.725 32.500 -0.280 0.000 0.968 240 K HN 0.583 nan 8.250 nan 0.000 0.475 241 L N 0.000 121.200 121.223 -0.038 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.876 54.840 0.060 0.000 0.813 241 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502