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 3i56_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.713 121.927 120.200 0.023 0.000 2.249 96 E HA 0.738 5.088 4.350 0.000 0.000 0.263 96 E C -1.048 175.581 176.600 0.047 0.000 0.950 96 E CA -1.038 55.382 56.400 0.034 0.000 0.827 96 E CB 1.590 31.309 29.700 0.032 0.000 1.220 96 E HN 0.217 nan 8.360 nan 0.000 0.411 97 L N 1.704 122.972 121.223 0.073 0.000 2.290 97 L HA 0.289 4.629 4.340 0.000 0.000 0.284 97 L C -0.082 176.871 176.870 0.138 0.000 1.078 97 L CA -0.210 54.703 54.840 0.122 0.000 0.815 97 L CB 0.861 43.023 42.059 0.173 0.000 1.162 97 L HN 0.542 nan 8.230 nan 0.000 0.435 98 Q N 2.284 122.125 119.800 0.068 0.000 2.347 98 Q HA 0.576 4.916 4.340 0.000 0.000 0.271 98 Q C -0.792 175.057 176.000 -0.252 0.000 1.064 98 Q CA -0.810 54.970 55.803 -0.037 0.000 0.800 98 Q CB 2.796 31.513 28.738 -0.036 0.000 1.304 98 Q HN 0.750 nan 8.270 nan 0.000 0.438 99 A N 2.742 125.260 122.820 -0.504 0.000 2.401 99 A HA 0.351 4.671 4.320 0.000 0.000 0.259 99 A C -0.085 177.278 177.584 -0.368 0.000 1.103 99 A CA -0.183 51.377 52.037 -0.795 0.000 0.789 99 A CB 0.377 18.834 19.000 -0.905 0.000 1.035 99 A HN 0.685 nan 8.150 nan 0.000 0.491 100 R N 0.900 121.218 120.500 -0.302 0.000 2.637 100 R HA 0.494 4.834 4.340 0.000 0.000 0.269 100 R C 1.007 177.223 176.300 -0.140 0.000 1.089 100 R CA 0.951 56.951 56.100 -0.166 0.000 1.177 100 R CB 0.415 30.643 30.300 -0.120 0.000 1.091 100 R HN 1.545 nan 8.270 nan 0.000 0.540 101 G N 0.500 109.242 108.800 -0.097 0.000 2.693 101 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 101 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 101 G C -0.461 174.398 174.900 -0.067 0.000 1.354 101 G CA -0.759 44.293 45.100 -0.079 0.000 0.873 101 G HN 0.477 nan 8.290 nan 0.000 0.562 102 L N 1.346 122.537 121.223 -0.054 0.000 2.512 102 L HA 0.286 4.626 4.340 0.000 0.000 0.247 102 L C 1.923 178.783 176.870 -0.017 0.000 1.204 102 L CA 0.044 54.867 54.840 -0.028 0.000 1.153 102 L CB 0.110 42.162 42.059 -0.011 0.000 1.415 102 L HN 0.675 nan 8.230 nan 0.000 0.406 103 T N -1.142 113.396 114.554 -0.027 0.000 2.881 103 T HA -0.109 4.241 4.350 0.000 0.000 0.270 103 T C 1.526 176.246 174.700 0.034 0.000 1.068 103 T CA 1.191 63.287 62.100 -0.007 0.000 1.131 103 T CB 0.016 68.870 68.868 -0.024 0.000 0.871 103 T HN 0.427 nan 8.240 nan 0.000 0.479 104 E N 0.887 121.106 120.200 0.032 0.000 2.478 104 E HA 0.117 4.467 4.350 0.000 0.000 0.194 104 E C 0.741 177.378 176.600 0.063 0.000 1.045 104 E CA 0.042 56.468 56.400 0.043 0.000 0.868 104 E CB 0.024 29.738 29.700 0.025 0.000 0.885 104 E HN 0.461 nan 8.360 nan 0.000 0.505 105 K N 1.813 122.269 120.400 0.093 0.000 2.472 105 K HA 0.033 4.353 4.320 0.000 0.000 0.280 105 K C -0.558 176.155 176.600 0.188 0.000 1.028 105 K CA 0.600 56.974 56.287 0.145 0.000 1.045 105 K CB 0.385 32.998 32.500 0.190 0.000 0.902 105 K HN -0.189 nan 8.250 nan 0.000 0.478 106 T N 6.853 121.414 114.554 0.013 0.000 2.807 106 T HA 0.361 4.711 4.350 0.000 0.000 0.279 106 T C -2.310 172.159 174.700 -0.385 0.000 0.993 106 T CA -1.321 60.654 62.100 -0.210 0.000 0.970 106 T CB 1.607 70.401 68.868 -0.123 0.000 0.950 106 T HN 0.567 nan 8.240 nan 0.000 0.441 107 P HA 0.235 nan 4.420 nan 0.000 0.273 107 P C -1.125 176.007 177.300 -0.280 0.000 1.250 107 P CA -0.471 62.247 63.100 -0.637 0.000 0.793 107 P CB 0.578 31.738 31.700 -0.900 0.000 1.011 108 D N 0.934 121.238 120.400 -0.159 0.000 2.443 108 D HA 0.348 4.988 4.640 0.000 0.000 0.221 108 D C -0.310 175.944 176.300 -0.078 0.000 1.097 108 D CA -0.252 53.694 54.000 -0.091 0.000 0.865 108 D CB 0.084 40.856 40.800 -0.046 0.000 1.034 108 D HN 0.201 nan 8.370 nan 0.000 0.511 109 L N 1.420 122.593 121.223 -0.083 0.000 2.325 109 L HA 0.376 4.716 4.340 0.000 0.000 0.278 109 L C 0.842 177.687 176.870 -0.041 0.000 1.023 109 L CA -1.069 53.735 54.840 -0.060 0.000 0.811 109 L CB 1.817 43.834 42.059 -0.071 0.000 1.249 109 L HN 0.398 nan 8.230 nan 0.000 0.431 110 S N -0.227 115.456 115.700 -0.027 0.000 2.579 110 S HA 0.027 4.497 4.470 0.000 0.000 0.275 110 S C 0.635 175.223 174.600 -0.020 0.000 1.345 110 S CA -0.717 57.471 58.200 -0.019 0.000 1.031 110 S CB 0.907 64.100 63.200 -0.012 0.000 0.892 110 S HN 0.606 nan 8.310 nan 0.000 0.529 111 D N 0.988 121.378 120.400 -0.017 0.000 2.203 111 D HA -0.158 4.482 4.640 0.000 0.000 0.199 111 D C 1.669 177.961 176.300 -0.012 0.000 0.997 111 D CA 1.776 55.767 54.000 -0.015 0.000 0.863 111 D CB -0.158 40.634 40.800 -0.012 0.000 0.928 111 D HN 0.831 nan 8.370 nan 0.000 0.458 112 E N 0.726 120.920 120.200 -0.009 0.000 2.051 112 E HA -0.113 4.237 4.350 0.000 0.000 0.189 112 E C 1.346 177.943 176.600 -0.005 0.000 0.979 112 E CA 1.046 57.443 56.400 -0.006 0.000 0.803 112 E CB -0.035 29.663 29.700 -0.004 0.000 0.761 112 E HN 0.023 nan 8.360 nan 0.000 0.451 113 D N -0.185 120.211 120.400 -0.007 0.000 2.218 113 D HA -0.078 4.562 4.640 0.000 0.000 0.204 113 D C 1.571 177.864 176.300 -0.011 0.000 0.976 113 D CA 1.270 55.267 54.000 -0.006 0.000 0.853 113 D CB -0.240 40.555 40.800 -0.008 0.000 0.939 113 D HN 0.311 nan 8.370 nan 0.000 0.481 114 A N 0.436 123.245 122.820 -0.019 0.000 1.930 114 A HA -0.106 4.214 4.320 0.000 0.000 0.215 114 A C 2.143 179.718 177.584 -0.015 0.000 1.176 114 A CA 1.093 53.115 52.037 -0.025 0.000 0.632 114 A CB -0.306 18.674 19.000 -0.032 0.000 0.819 114 A HN 0.118 nan 8.150 nan 0.000 0.445 115 R N -0.074 120.421 120.500 -0.009 0.000 2.066 115 R HA -0.007 4.333 4.340 0.000 0.000 0.232 115 R C 1.810 178.114 176.300 0.006 0.000 1.131 115 R CA 1.488 57.587 56.100 -0.002 0.000 0.955 115 R CB -0.409 29.890 30.300 -0.002 0.000 0.851 115 R HN 0.476 nan 8.270 nan 0.000 0.432 116 L N 0.961 122.188 121.223 0.006 0.000 2.201 116 L HA -0.148 4.192 4.340 0.000 0.000 0.212 116 L C 2.460 179.342 176.870 0.021 0.000 1.105 116 L CA 0.448 55.296 54.840 0.013 0.000 0.775 116 L CB -0.331 41.735 42.059 0.011 0.000 0.913 116 L HN 0.282 nan 8.230 nan 0.000 0.440 117 L N -0.568 120.664 121.223 0.016 0.000 2.109 117 L HA -0.122 4.218 4.340 0.000 0.000 0.207 117 L C 2.378 179.272 176.870 0.039 0.000 1.086 117 L CA 1.730 56.584 54.840 0.022 0.000 0.760 117 L CB -0.377 41.683 42.059 0.002 0.000 0.910 117 L HN 0.093 nan 8.230 nan 0.000 0.437 118 T N -1.285 113.285 114.554 0.027 0.000 2.995 118 T HA -0.169 4.181 4.350 0.000 0.000 0.269 118 T C 1.690 176.438 174.700 0.080 0.000 1.091 118 T CA 1.225 63.354 62.100 0.049 0.000 1.128 118 T CB -0.031 68.848 68.868 0.018 0.000 0.891 118 T HN 0.444 nan 8.240 nan 0.000 0.492 119 Q N 0.985 120.817 119.800 0.052 0.000 2.083 119 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 119 Q C 2.532 178.562 176.000 0.050 0.000 0.969 119 Q CA 0.915 56.743 55.803 0.043 0.000 0.838 119 Q CB -0.001 28.753 28.738 0.026 0.000 0.900 119 Q HN 0.341 nan 8.270 nan 0.000 0.436 120 R N -0.491 120.045 120.500 0.060 0.000 2.081 120 R HA -0.203 4.137 4.340 0.000 0.000 0.235 120 R C 2.434 178.776 176.300 0.070 0.000 1.131 120 R CA 1.679 57.815 56.100 0.060 0.000 0.960 120 R CB -0.385 29.951 30.300 0.060 0.000 0.856 120 R HN 0.487 nan 8.270 nan 0.000 0.436 121 H N 0.172 119.243 119.070 0.002 0.000 2.389 121 H HA -0.091 4.465 4.556 0.000 0.000 0.299 121 H C 2.071 177.396 175.328 -0.004 0.000 1.081 121 H CA 1.514 57.560 56.048 -0.003 0.000 1.345 121 H CB 0.148 29.907 29.762 -0.004 0.000 1.393 121 H HN 0.159 nan 8.280 nan 0.000 0.520 122 R N 0.452 120.952 120.500 0.000 0.000 2.052 122 R HA -0.058 4.282 4.340 0.000 0.000 0.226 122 R C 2.395 178.657 176.300 -0.062 0.000 1.145 122 R CA 1.238 57.312 56.100 -0.044 0.000 0.952 122 R CB -0.229 30.090 30.300 0.032 0.000 0.847 122 R HN 0.163 nan 8.270 nan 0.000 0.431 123 V N 0.778 120.677 119.914 -0.024 0.000 2.295 123 V HA -0.070 4.050 4.120 0.000 0.000 0.246 123 V C 1.609 177.687 176.094 -0.027 0.000 1.049 123 V CA 1.592 63.882 62.300 -0.016 0.000 1.024 123 V CB -1.233 30.593 31.823 0.006 0.000 0.648 123 V HN 0.820 nan 8.190 nan 0.000 0.447 124 G N 0.951 109.731 108.800 -0.034 0.000 2.601 124 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 124 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 124 G C -0.252 174.645 174.900 -0.005 0.000 1.294 124 G CA 0.358 45.432 45.100 -0.044 0.000 0.912 124 G HN 0.947 nan 8.290 nan 0.000 0.574 125 K N -0.848 119.528 120.400 -0.041 0.000 2.575 125 K HA 0.680 5.000 4.320 0.000 0.000 0.279 125 K C -3.015 173.439 176.600 -0.243 0.000 0.969 125 K CA -1.417 54.832 56.287 -0.064 0.000 0.868 125 K CB 2.035 34.546 32.500 0.019 0.000 1.457 125 K HN 0.639 nan 8.250 nan 0.000 0.426 126 P HA 0.109 nan 4.420 nan 0.000 0.274 126 P C 0.044 176.933 177.300 -0.686 0.000 1.237 126 P CA -0.344 62.346 63.100 -0.683 0.000 0.793 126 P CB 0.934 32.051 31.700 -0.972 0.000 0.977 127 Q N 0.103 119.664 119.800 -0.398 0.000 2.152 127 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 127 Q C 0.086 176.030 176.000 -0.093 0.000 0.985 127 Q CA 0.945 56.631 55.803 -0.195 0.000 0.863 127 Q CB -0.516 28.161 28.738 -0.102 0.000 0.904 127 Q HN 0.477 nan 8.270 nan 0.000 0.422 128 F N 0.691 120.530 119.950 -0.186 0.000 3.027 128 F HA -0.238 4.289 4.527 0.000 0.000 0.276 128 F C -0.051 175.772 175.800 0.039 0.000 0.967 128 F CA -0.519 57.317 58.000 -0.272 0.000 0.929 128 F CB -1.371 37.310 39.000 -0.533 0.000 0.873 128 F HN 0.164 nan 8.300 nan 0.000 0.787 129 N N 0.847 119.709 118.700 0.271 0.000 2.476 129 N HA 0.307 5.047 4.740 0.000 0.000 0.275 129 N C 0.344 176.082 175.510 0.380 0.000 1.190 129 N CA -0.709 52.448 53.050 0.178 0.000 0.977 129 N CB 0.730 39.094 38.487 -0.205 0.000 1.200 129 N HN 0.293 nan 8.380 nan 0.000 0.515 130 R N 0.870 121.472 120.500 0.171 0.000 2.623 130 R HA -0.040 4.300 4.340 0.000 0.000 0.271 130 R C 0.140 176.552 176.300 0.187 0.000 1.043 130 R CA -0.224 55.908 56.100 0.054 0.000 1.083 130 R CB 0.386 30.658 30.300 -0.047 0.000 0.974 130 R HN 0.573 nan 8.270 nan 0.000 0.436 131 Q N 3.116 122.954 119.800 0.063 0.000 2.286 131 Q HA -0.049 4.291 4.340 0.000 0.000 0.290 131 Q C -0.740 175.300 176.000 0.067 0.000 1.049 131 Q CA -0.003 55.867 55.803 0.111 0.000 0.923 131 Q CB 0.579 29.335 28.738 0.030 0.000 1.183 131 Q HN 0.637 nan 8.270 nan 0.000 0.383 132 D N 0.858 121.282 120.400 0.040 0.000 2.945 132 D HA -0.236 4.404 4.640 0.000 0.000 0.225 132 D C 0.781 176.930 176.300 -0.252 0.000 1.158 132 D CA 1.453 55.310 54.000 -0.239 0.000 0.805 132 D CB -1.387 39.310 40.800 -0.171 0.000 1.098 132 D HN 0.974 nan 8.370 nan 0.000 0.426 133 H N -0.079 118.959 119.070 -0.052 0.000 2.457 133 H HA -0.112 4.444 4.556 0.000 0.000 0.294 133 H C 1.725 177.053 175.328 -0.000 0.000 1.064 133 H CA 1.913 57.960 56.048 -0.002 0.000 1.330 133 H CB -0.539 29.267 29.762 0.073 0.000 1.395 133 H HN 0.623 nan 8.280 nan 0.000 0.541 134 H N 0.012 118.672 119.070 -0.683 0.000 2.548 134 H HA 0.247 4.803 4.556 0.000 0.000 0.268 134 H C 1.720 176.933 175.328 -0.192 0.000 0.975 134 H CA 0.159 55.940 56.048 -0.446 0.000 1.195 134 H CB 0.133 29.601 29.762 -0.491 0.000 1.397 134 H HN 0.220 nan 8.280 nan 0.000 0.572 135 K N -0.335 119.743 120.400 -0.536 0.000 2.284 135 K HA 0.100 4.420 4.320 0.000 0.000 0.198 135 K C 0.034 176.536 176.600 -0.162 0.000 1.048 135 K CA 0.364 56.458 56.287 -0.322 0.000 0.987 135 K CB 0.477 32.758 32.500 -0.364 0.000 0.800 135 K HN -0.012 nan 8.250 nan 0.000 0.486 136 K N 0.661 120.978 120.400 -0.137 0.000 2.507 136 K HA 0.197 4.517 4.320 0.000 0.000 0.251 136 K C -0.130 176.449 176.600 -0.034 0.000 0.943 136 K CA -0.234 56.011 56.287 -0.070 0.000 0.794 136 K CB 1.567 34.029 32.500 -0.064 0.000 1.188 136 K HN -0.259 nan 8.250 nan 0.000 0.428 137 K N 1.636 122.026 120.400 -0.017 0.000 2.209 137 K HA -0.148 4.172 4.320 0.000 0.000 0.204 137 K C 1.383 177.989 176.600 0.010 0.000 1.048 137 K CA 1.415 57.704 56.287 0.004 0.000 0.940 137 K CB 0.122 32.624 32.500 0.004 0.000 0.729 137 K HN 0.515 nan 8.250 nan 0.000 0.451 138 R N 0.319 120.819 120.500 -0.001 0.000 2.235 138 R HA 0.012 4.352 4.340 0.000 0.000 0.213 138 R C 0.209 176.511 176.300 0.004 0.000 1.059 138 R CA 0.470 56.571 56.100 0.000 0.000 0.997 138 R CB -0.137 30.159 30.300 -0.008 0.000 0.884 138 R HN -0.154 nan 8.270 nan 0.000 0.462 139 V N 3.466 123.385 119.914 0.008 0.000 2.368 139 V HA 0.111 4.231 4.120 0.000 0.000 0.266 139 V C 0.386 176.518 176.094 0.062 0.000 1.045 139 V CA -0.583 61.728 62.300 0.019 0.000 0.899 139 V CB 1.020 32.847 31.823 0.006 0.000 1.006 139 V HN 0.427 nan 8.190 nan 0.000 0.470 140 S N 2.909 118.636 115.700 0.044 0.000 2.593 140 S HA 0.067 4.537 4.470 0.000 0.000 0.269 140 S C 1.358 175.987 174.600 0.048 0.000 1.334 140 S CA 0.335 58.565 58.200 0.050 0.000 1.015 140 S CB 1.233 64.447 63.200 0.023 0.000 0.912 140 S HN 0.717 nan 8.310 nan 0.000 0.541 141 T N 0.994 115.553 114.554 0.008 0.000 2.962 141 T HA -0.026 4.324 4.350 0.000 0.000 0.270 141 T C 1.047 175.697 174.700 -0.083 0.000 1.088 141 T CA 1.132 63.144 62.100 -0.148 0.000 1.127 141 T CB -0.701 68.074 68.868 -0.155 0.000 0.883 141 T HN 0.805 nan 8.240 nan 0.000 0.493 142 S N 1.062 116.757 115.700 -0.007 0.000 2.552 142 S HA 0.022 4.492 4.470 0.000 0.000 0.289 142 S C -0.154 174.493 174.600 0.077 0.000 1.304 142 S CA -0.743 57.483 58.200 0.043 0.000 1.063 142 S CB -0.052 63.166 63.200 0.030 0.000 0.848 142 S HN 0.522 nan 8.310 nan 0.000 0.499 143 W N 6.227 127.505 121.300 -0.037 0.000 2.253 143 W HA 0.300 4.960 4.660 0.000 0.000 0.322 143 W C -0.459 176.043 176.519 -0.028 0.000 1.342 143 W CA -0.489 56.838 57.345 -0.030 0.000 1.218 143 W CB 0.421 29.854 29.460 -0.045 0.000 1.205 143 W HN 0.609 nan 8.180 nan 0.000 0.551 144 R N 5.399 125.366 120.500 -0.888 0.000 2.538 144 R HA 0.145 4.485 4.340 0.000 0.000 0.292 144 R C -0.384 175.238 176.300 -1.129 0.000 1.008 144 R CA -1.058 54.612 56.100 -0.716 0.000 0.896 144 R CB 2.023 32.101 30.300 -0.370 0.000 1.187 144 R HN 0.540 nan 8.270 nan 0.000 0.440 145 K N 4.637 124.630 120.400 -0.678 0.000 2.453 145 K HA 0.070 4.390 4.320 0.000 0.000 0.280 145 K C -1.850 174.570 176.600 -0.301 0.000 1.045 145 K CA -0.861 55.209 56.287 -0.361 0.000 1.059 145 K CB 0.437 32.917 32.500 -0.034 0.000 0.901 145 K HN 0.222 nan 8.250 nan 0.000 0.475 146 P HA 0.031 nan 4.420 nan 0.000 0.269 146 P C -0.446 176.813 177.300 -0.067 0.000 1.252 146 P CA -0.052 62.959 63.100 -0.148 0.000 0.780 146 P CB 0.740 32.392 31.700 -0.081 0.000 0.829 147 R N 2.160 122.618 120.500 -0.070 0.000 2.254 147 R HA 0.103 4.443 4.340 0.000 0.000 0.195 147 R C 1.338 177.623 176.300 -0.025 0.000 0.957 147 R CA 0.094 56.170 56.100 -0.040 0.000 1.024 147 R CB -0.290 29.982 30.300 -0.046 0.000 0.952 147 R HN 0.494 nan 8.270 nan 0.000 0.484 148 G N 2.125 110.908 108.800 -0.028 0.000 2.272 148 G HA2 -0.077 3.883 3.960 0.000 0.000 0.247 148 G HA3 -0.077 3.883 3.960 0.000 0.000 0.247 148 G C 0.768 175.664 174.900 -0.006 0.000 1.272 148 G CA -0.292 44.797 45.100 -0.018 0.000 0.921 148 G HN 0.115 nan 8.290 nan 0.000 0.495 149 Q N 1.609 121.407 119.800 -0.004 0.000 2.297 149 Q HA -0.089 4.251 4.340 0.000 0.000 0.208 149 Q C 2.023 178.027 176.000 0.006 0.000 0.981 149 Q CA 1.104 56.908 55.803 0.002 0.000 0.876 149 Q CB 0.010 28.748 28.738 0.001 0.000 0.921 149 Q HN 0.729 nan 8.270 nan 0.000 0.446 150 L N -0.457 120.768 121.223 0.004 0.000 2.858 150 L HA 0.205 4.545 4.340 0.000 0.000 0.251 150 L C 0.733 177.608 176.870 0.010 0.000 1.149 150 L CA -0.370 54.474 54.840 0.007 0.000 0.955 150 L CB 0.638 42.699 42.059 0.003 0.000 1.289 150 L HN -0.141 nan 8.230 nan 0.000 0.542 151 S N 0.926 116.631 115.700 0.008 0.000 2.575 151 S HA -0.015 4.455 4.470 0.000 0.000 0.295 151 S C 1.465 176.081 174.600 0.027 0.000 1.267 151 S CA -0.276 57.931 58.200 0.012 0.000 1.074 151 S CB 0.511 63.714 63.200 0.004 0.000 0.829 151 S HN 0.154 nan 8.310 nan 0.000 0.497 152 K N 4.189 124.607 120.400 0.031 0.000 2.097 152 K HA -0.146 4.174 4.320 0.000 0.000 0.206 152 K C 2.043 178.680 176.600 0.062 0.000 1.049 152 K CA 1.447 57.759 56.287 0.042 0.000 0.933 152 K CB -0.460 32.064 32.500 0.041 0.000 0.717 152 K HN 0.827 nan 8.250 nan 0.000 0.442 153 Q N 0.941 120.785 119.800 0.074 0.000 2.083 153 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 153 Q C 2.283 178.353 176.000 0.117 0.000 0.969 153 Q CA 0.967 56.837 55.803 0.112 0.000 0.838 153 Q CB 0.103 28.923 28.738 0.138 0.000 0.900 153 Q HN 0.149 nan 8.270 nan 0.000 0.436 154 R N 0.177 120.728 120.500 0.085 0.000 2.120 154 R HA -0.092 4.248 4.340 0.000 0.000 0.234 154 R C 1.752 178.097 176.300 0.074 0.000 1.123 154 R CA 1.235 57.383 56.100 0.080 0.000 0.975 154 R CB 0.093 30.420 30.300 0.046 0.000 0.866 154 R HN 0.198 nan 8.270 nan 0.000 0.446 155 R N -1.018 119.519 120.500 0.063 0.000 2.299 155 R HA 0.065 4.405 4.340 0.000 0.000 0.197 155 R C 0.728 177.065 176.300 0.063 0.000 0.971 155 R CA 0.569 56.702 56.100 0.054 0.000 1.030 155 R CB 0.371 30.697 30.300 0.042 0.000 0.932 155 R HN 0.408 nan 8.270 nan 0.000 0.477 156 G N 1.884 110.733 108.800 0.080 0.000 2.256 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.272 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.272 156 G C -0.042 174.901 174.900 0.071 0.000 1.076 156 G CA -0.259 44.894 45.100 0.088 0.000 0.882 156 G HN 0.235 nan 8.290 nan 0.000 0.497 157 I N 0.419 121.029 120.570 0.066 0.000 2.396 157 I HA 0.160 4.330 4.170 0.000 0.000 0.289 157 I C 1.190 177.340 176.117 0.056 0.000 1.056 157 I CA -0.387 60.944 61.300 0.053 0.000 1.365 157 I CB 0.973 39.000 38.000 0.046 0.000 1.407 157 I HN 0.225 nan 8.210 nan 0.000 0.509 158 K N 5.860 126.288 120.400 0.047 0.000 2.437 158 K HA 0.086 4.406 4.320 0.000 0.000 0.277 158 K C 0.929 177.552 176.600 0.038 0.000 1.073 158 K CA 1.109 57.421 56.287 0.042 0.000 1.105 158 K CB 0.021 32.540 32.500 0.033 0.000 0.881 158 K HN 0.950 nan 8.250 nan 0.000 0.475 159 G N 4.072 112.896 108.800 0.040 0.000 2.253 159 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 159 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 159 G C 0.558 175.486 174.900 0.047 0.000 0.997 159 G CA -0.214 44.906 45.100 0.033 0.000 0.640 159 G HN 0.590 nan 8.290 nan 0.000 0.496 160 K N 1.325 121.764 120.400 0.064 0.000 2.417 160 K HA 0.461 4.781 4.320 0.000 0.000 0.196 160 K C 1.142 177.811 176.600 0.115 0.000 1.023 160 K CA 0.843 57.182 56.287 0.087 0.000 1.122 160 K CB 0.312 32.863 32.500 0.085 0.000 0.850 160 K HN 1.708 nan 8.250 nan 0.000 0.521 161 G N 1.619 110.475 108.800 0.094 0.000 2.675 161 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 161 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 161 G C -1.254 173.721 174.900 0.124 0.000 1.215 161 G CA -0.943 44.217 45.100 0.100 0.000 0.777 161 G HN 0.109 nan 8.290 nan 0.000 0.638 162 D N 0.557 120.988 120.400 0.052 0.000 2.351 162 D HA 0.439 5.079 4.640 0.000 0.000 0.251 162 D C 0.812 177.236 176.300 0.207 0.000 1.137 162 D CA 0.748 54.798 54.000 0.083 0.000 0.879 162 D CB 1.568 42.264 40.800 -0.173 0.000 1.181 162 D HN 0.495 nan 8.370 nan 0.000 0.448 163 T N 1.012 115.717 114.554 0.251 0.000 2.889 163 T HA 0.182 4.532 4.350 0.000 0.000 0.291 163 T C 0.123 174.801 174.700 -0.037 0.000 0.995 163 T CA -0.711 61.526 62.100 0.230 0.000 1.092 163 T CB 0.777 69.814 68.868 0.282 0.000 0.954 163 T HN 0.010 nan 8.240 nan 0.000 0.506 164 V N 6.195 125.804 119.914 -0.508 0.000 2.450 164 V HA 0.218 4.338 4.120 0.000 0.000 0.281 164 V C 0.537 176.494 176.094 -0.228 0.000 1.019 164 V CA 0.502 62.304 62.300 -0.831 0.000 1.062 164 V CB -0.121 30.993 31.823 -1.182 0.000 0.979 164 V HN 0.893 nan 8.190 nan 0.000 0.477 165 E N 2.832 123.007 120.200 -0.042 0.000 2.393 165 E HA 0.676 5.026 4.350 0.000 0.000 0.265 165 E C 0.704 177.363 176.600 0.098 0.000 0.941 165 E CA -0.422 56.044 56.400 0.109 0.000 0.801 165 E CB 1.816 31.660 29.700 0.240 0.000 1.313 165 E HN 0.500 nan 8.360 nan 0.000 0.435 166 A N 0.511 123.367 122.820 0.061 0.000 2.016 166 A HA 0.040 4.360 4.320 0.000 0.000 0.217 166 A C 1.813 179.426 177.584 0.048 0.000 1.162 166 A CA 1.258 53.318 52.037 0.039 0.000 0.662 166 A CB -0.650 18.359 19.000 0.016 0.000 0.812 166 A HN 0.649 nan 8.150 nan 0.000 0.450 167 G N -2.117 106.696 108.800 0.022 0.000 2.708 167 G HA2 0.003 3.963 3.960 0.000 0.000 0.210 167 G HA3 0.003 3.963 3.960 0.000 0.000 0.210 167 G C 0.845 175.669 174.900 -0.127 0.000 1.141 167 G CA 0.398 45.453 45.100 -0.075 0.000 0.788 167 G HN 0.471 nan 8.290 nan 0.000 0.531 168 F N 0.239 120.199 119.950 0.017 0.000 2.727 168 F HA 0.343 4.870 4.527 0.000 0.000 0.302 168 F C 1.385 177.207 175.800 0.036 0.000 1.097 168 F CA -0.599 57.435 58.000 0.057 0.000 1.330 168 F CB 0.427 39.516 39.000 0.148 0.000 1.084 168 F HN -0.173 nan 8.300 nan 0.000 0.578 169 R N 1.195 121.791 120.500 0.160 0.000 2.679 169 R HA 0.079 4.419 4.340 0.000 0.000 0.268 169 R C 0.652 176.997 176.300 0.075 0.000 1.044 169 R CA 0.066 56.221 56.100 0.091 0.000 1.105 169 R CB 0.441 30.768 30.300 0.046 0.000 0.989 169 R HN 0.162 nan 8.270 nan 0.000 0.447 170 S N 2.341 118.079 115.700 0.063 0.000 2.617 170 S HA 0.390 4.860 4.470 0.000 0.000 0.269 170 S C -2.291 172.330 174.600 0.035 0.000 1.292 170 S CA -1.294 56.936 58.200 0.051 0.000 1.010 170 S CB 0.870 64.099 63.200 0.049 0.000 0.944 170 S HN 0.273 nan 8.310 nan 0.000 0.536 171 P HA 0.157 nan 4.420 nan 0.000 0.266 171 P C 0.835 178.148 177.300 0.021 0.000 1.195 171 P CA -0.104 63.009 63.100 0.021 0.000 0.768 171 P CB 0.177 31.888 31.700 0.019 0.000 0.838 172 T N 2.337 116.901 114.554 0.017 0.000 2.597 172 T HA -0.278 4.072 4.350 0.000 0.000 0.267 172 T C 1.755 176.467 174.700 0.019 0.000 1.053 172 T CA 2.161 64.271 62.100 0.017 0.000 1.165 172 T CB -0.857 68.018 68.868 0.013 0.000 0.863 172 T HN 0.512 nan 8.240 nan 0.000 0.427 173 A N 0.053 122.883 122.820 0.017 0.000 2.131 173 A HA 0.010 4.330 4.320 0.000 0.000 0.220 173 A C 2.310 179.906 177.584 0.021 0.000 1.158 173 A CA 1.299 53.346 52.037 0.017 0.000 0.665 173 A CB -0.456 18.552 19.000 0.012 0.000 0.795 173 A HN 0.419 nan 8.150 nan 0.000 0.460 174 V N -1.536 118.393 119.914 0.025 0.000 3.473 174 V HA 0.130 4.250 4.120 0.000 0.000 0.253 174 V C 1.102 177.219 176.094 0.038 0.000 1.340 174 V CA -0.168 62.151 62.300 0.031 0.000 1.103 174 V CB -0.281 31.559 31.823 0.029 0.000 0.881 174 V HN 0.546 nan 8.190 nan 0.000 0.451 175 R N 1.207 121.727 120.500 0.034 0.000 2.486 175 R HA 0.138 4.478 4.340 0.000 0.000 0.304 175 R C 1.272 177.596 176.300 0.040 0.000 0.913 175 R CA 1.374 57.495 56.100 0.035 0.000 1.124 175 R CB -0.340 29.978 30.300 0.030 0.000 0.891 175 R HN 0.573 nan 8.270 nan 0.000 0.410 176 G N 3.055 111.881 108.800 0.043 0.000 2.175 176 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 176 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 176 G C -0.094 174.849 174.900 0.070 0.000 0.982 176 G CA 0.139 45.269 45.100 0.050 0.000 0.641 176 G HN 0.566 nan 8.290 nan 0.000 0.527 177 K N 0.642 121.088 120.400 0.076 0.000 2.185 177 K HA 0.367 4.687 4.320 0.000 0.000 0.271 177 K C 0.510 177.192 176.600 0.136 0.000 1.013 177 K CA -0.771 55.584 56.287 0.113 0.000 0.943 177 K CB 0.596 33.153 32.500 0.096 0.000 0.998 177 K HN 0.344 nan 8.250 nan 0.000 0.468 178 H N 4.081 123.202 119.070 0.085 0.000 2.690 178 H HA 0.033 4.589 4.556 0.000 0.000 0.365 178 H C -1.671 173.703 175.328 0.077 0.000 1.142 178 H CA -1.453 54.648 56.048 0.088 0.000 1.417 178 H CB 1.208 31.046 29.762 0.126 0.000 1.446 178 H HN 0.416 nan 8.280 nan 0.000 0.599 179 P HA -0.173 nan 4.420 nan 0.000 0.222 179 P C 1.239 178.605 177.300 0.110 0.000 1.142 179 P CA 1.470 64.567 63.100 -0.006 0.000 0.788 179 P CB 0.099 31.744 31.700 -0.091 0.000 0.767 180 S N -1.530 114.376 115.700 0.344 0.000 2.436 180 S HA 0.165 4.635 4.470 0.000 0.000 0.228 180 S C 1.827 176.437 174.600 0.016 0.000 1.014 180 S CA 1.057 59.379 58.200 0.204 0.000 0.950 180 S CB -0.963 62.427 63.200 0.317 0.000 0.784 180 S HN 0.306 nan 8.310 nan 0.000 0.504 181 G N -0.074 108.772 108.800 0.078 0.000 2.231 181 G HA2 -0.153 3.807 3.960 0.000 0.000 0.206 181 G HA3 -0.153 3.807 3.960 0.000 0.000 0.206 181 G C -0.010 174.898 174.900 0.013 0.000 0.996 181 G CA -0.374 44.717 45.100 -0.015 0.000 0.645 181 G HN 0.476 nan 8.290 nan 0.000 0.498 182 F N 1.771 121.747 119.950 0.043 0.000 2.450 182 F HA 0.476 5.003 4.527 0.000 0.000 0.339 182 F C 0.930 176.749 175.800 0.031 0.000 1.146 182 F CA -0.329 57.675 58.000 0.007 0.000 1.267 182 F CB 0.669 39.633 39.000 -0.060 0.000 1.178 182 F HN -0.098 nan 8.300 nan 0.000 0.585 183 E N 2.305 122.670 120.200 0.275 0.000 2.197 183 E HA 0.152 4.502 4.350 0.000 0.000 0.281 183 E C -0.641 176.009 176.600 0.083 0.000 0.995 183 E CA -0.388 56.100 56.400 0.146 0.000 0.808 183 E CB 1.324 31.087 29.700 0.104 0.000 1.093 183 E HN 0.562 nan 8.360 nan 0.000 0.394 184 E N 1.250 121.489 120.200 0.064 0.000 2.331 184 E HA 0.303 4.653 4.350 0.000 0.000 0.272 184 E C -0.665 175.931 176.600 -0.006 0.000 1.036 184 E CA -0.454 55.952 56.400 0.010 0.000 0.864 184 E CB 1.635 31.359 29.700 0.040 0.000 1.035 184 E HN 0.096 nan 8.360 nan 0.000 0.408 185 V N 3.420 123.309 119.914 -0.043 0.000 2.483 185 V HA 0.244 4.364 4.120 0.000 0.000 0.297 185 V C -0.122 175.937 176.094 -0.059 0.000 1.027 185 V CA -0.855 61.423 62.300 -0.037 0.000 0.855 185 V CB 1.574 33.373 31.823 -0.041 0.000 0.995 185 V HN 0.562 nan 8.190 nan 0.000 0.424 186 R N 3.224 123.695 120.500 -0.049 0.000 2.370 186 R HA 0.502 4.842 4.340 0.000 0.000 0.309 186 R C -0.863 175.349 176.300 -0.148 0.000 1.059 186 R CA 0.148 56.185 56.100 -0.105 0.000 0.981 186 R CB 1.085 31.348 30.300 -0.061 0.000 0.972 186 R HN 0.555 nan 8.270 nan 0.000 0.437 187 V N 5.906 125.682 119.914 -0.230 0.000 2.487 187 V HA 0.315 4.435 4.120 0.000 0.000 0.298 187 V C -0.166 175.746 176.094 -0.304 0.000 1.028 187 V CA -0.306 61.884 62.300 -0.183 0.000 0.860 187 V CB 1.651 33.414 31.823 -0.099 0.000 0.991 187 V HN 0.987 nan 8.190 nan 0.000 0.427 188 H N 5.594 124.658 119.070 -0.010 0.000 2.681 188 H HA 0.262 4.818 4.556 0.000 0.000 0.268 188 H C 0.562 175.885 175.328 -0.007 0.000 0.967 188 H CA 0.719 56.763 56.048 -0.007 0.000 1.233 188 H CB 0.801 30.560 29.762 -0.004 0.000 1.445 188 H HN 0.830 nan 8.280 nan 0.000 0.494 189 N N -0.665 118.091 118.700 0.094 0.000 3.574 189 N HA 0.099 4.839 4.740 0.000 0.000 0.340 189 N C 0.418 175.940 175.510 0.020 0.000 1.650 189 N CA -0.450 52.629 53.050 0.049 0.000 0.762 189 N CB 1.638 40.154 38.487 0.049 0.000 2.206 189 N HN -0.228 nan 8.380 nan 0.000 0.621 190 V N 0.081 120.003 119.914 0.013 0.000 2.992 190 V HA -0.024 4.096 4.120 0.000 0.000 0.250 190 V C 1.048 177.144 176.094 0.003 0.000 1.090 190 V CA 1.287 63.588 62.300 0.002 0.000 1.101 190 V CB -0.661 31.162 31.823 -0.001 0.000 0.743 190 V HN 0.565 nan 8.190 nan 0.000 0.468 191 D N 0.315 120.721 120.400 0.010 0.000 2.348 191 D HA -0.099 4.541 4.640 0.000 0.000 0.216 191 D C 1.593 177.901 176.300 0.013 0.000 0.970 191 D CA 0.704 54.710 54.000 0.009 0.000 0.889 191 D CB -0.048 40.759 40.800 0.011 0.000 0.912 191 D HN 0.337 nan 8.370 nan 0.000 0.524 192 D N -0.663 119.748 120.400 0.019 0.000 2.323 192 D HA 0.040 4.680 4.640 0.000 0.000 0.209 192 D C 1.871 178.172 176.300 0.001 0.000 0.973 192 D CA 0.117 54.130 54.000 0.022 0.000 0.874 192 D CB 0.222 41.049 40.800 0.045 0.000 0.930 192 D HN 0.274 nan 8.370 nan 0.000 0.521 193 L N 0.468 121.686 121.223 -0.008 0.000 2.478 193 L HA 0.039 4.379 4.340 0.000 0.000 0.223 193 L C 1.029 177.889 176.870 -0.016 0.000 1.140 193 L CA 0.316 55.144 54.840 -0.021 0.000 0.842 193 L CB 0.044 42.088 42.059 -0.026 0.000 0.953 193 L HN -0.114 nan 8.230 nan 0.000 0.452 194 E N -0.025 120.171 120.200 -0.008 0.000 2.223 194 E HA 0.281 4.631 4.350 0.000 0.000 0.282 194 E C 0.855 177.453 176.600 -0.003 0.000 1.046 194 E CA 0.620 57.017 56.400 -0.005 0.000 0.857 194 E CB 0.531 30.230 29.700 -0.002 0.000 1.055 194 E HN 0.256 nan 8.360 nan 0.000 0.409 195 G N 2.883 111.681 108.800 -0.003 0.000 2.238 195 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 195 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 195 G C 0.135 175.034 174.900 -0.001 0.000 0.996 195 G CA -0.053 45.047 45.100 -0.000 0.000 0.632 195 G HN 0.514 nan 8.290 nan 0.000 0.503 196 V N 2.659 122.568 119.914 -0.009 0.000 2.421 196 V HA 0.317 4.437 4.120 0.000 0.000 0.271 196 V C 0.488 176.576 176.094 -0.010 0.000 1.031 196 V CA -0.082 62.209 62.300 -0.015 0.000 1.032 196 V CB 1.261 33.063 31.823 -0.035 0.000 1.009 196 V HN 0.389 nan 8.190 nan 0.000 0.477 197 D N 4.852 125.255 120.400 0.006 0.000 2.342 197 D HA 0.111 4.751 4.640 0.000 0.000 0.260 197 D C 1.368 177.688 176.300 0.033 0.000 1.278 197 D CA 0.429 54.442 54.000 0.022 0.000 0.910 197 D CB 1.558 42.380 40.800 0.036 0.000 1.079 197 D HN 0.593 nan 8.370 nan 0.000 0.496 198 G N 3.545 112.359 108.800 0.024 0.000 2.586 198 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 198 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 198 G C 1.025 176.014 174.900 0.150 0.000 1.128 198 G CA 0.205 45.323 45.100 0.031 0.000 0.774 198 G HN 0.476 nan 8.290 nan 0.000 0.543 199 D N -0.167 120.322 120.400 0.149 0.000 2.259 199 D HA -0.005 4.635 4.640 0.000 0.000 0.216 199 D C 2.525 178.963 176.300 0.230 0.000 0.961 199 D CA 1.194 55.295 54.000 0.169 0.000 0.878 199 D CB -0.072 40.774 40.800 0.076 0.000 1.009 199 D HN 0.224 nan 8.370 nan 0.000 0.490 200 T N 0.742 115.414 114.554 0.196 0.000 2.925 200 T HA 0.072 4.422 4.350 0.000 0.000 0.245 200 T C 0.817 175.724 174.700 0.346 0.000 1.025 200 T CA 0.410 62.627 62.100 0.194 0.000 1.149 200 T CB 0.260 69.190 68.868 0.103 0.000 0.866 200 T HN 0.025 nan 8.240 nan 0.000 0.437 201 E N 0.508 120.829 120.200 0.202 0.000 2.248 201 E HA 0.677 5.027 4.350 0.000 0.000 0.272 201 E C -0.730 175.709 176.600 -0.268 0.000 1.008 201 E CA -0.684 55.752 56.400 0.061 0.000 0.856 201 E CB 1.589 31.291 29.700 0.003 0.000 1.120 201 E HN 0.393 nan 8.360 nan 0.000 0.397 202 A N 1.574 124.114 122.820 -0.467 0.000 2.387 202 A HA 0.705 5.025 4.320 0.000 0.000 0.303 202 A C -1.131 176.242 177.584 -0.351 0.000 1.145 202 A CA -0.644 50.957 52.037 -0.728 0.000 0.801 202 A CB 1.598 19.930 19.000 -1.113 0.000 1.342 202 A HN 0.389 nan 8.150 nan 0.000 0.440 203 V N 0.387 120.119 119.914 -0.303 0.000 2.628 203 V HA 0.659 4.779 4.120 0.000 0.000 0.306 203 V C -0.261 175.741 176.094 -0.154 0.000 1.045 203 V CA -0.638 61.550 62.300 -0.187 0.000 0.905 203 V CB 1.816 33.548 31.823 -0.151 0.000 0.997 203 V HN 0.889 nan 8.190 nan 0.000 0.436 204 R N 4.893 125.322 120.500 -0.118 0.000 2.435 204 R HA 0.554 4.894 4.340 0.000 0.000 0.308 204 R C -1.026 175.207 176.300 -0.111 0.000 0.975 204 R CA -0.541 55.504 56.100 -0.092 0.000 0.867 204 R CB 1.048 31.312 30.300 -0.059 0.000 1.171 204 R HN 0.694 nan 8.270 nan 0.000 0.470 205 I N 4.098 124.612 120.570 -0.095 0.000 2.452 205 I HA 0.149 4.319 4.170 0.000 0.000 0.287 205 I C 0.944 176.998 176.117 -0.105 0.000 1.079 205 I CA -0.169 61.067 61.300 -0.106 0.000 1.387 205 I CB 1.275 39.236 38.000 -0.064 0.000 1.404 205 I HN 0.682 nan 8.210 nan 0.000 0.522 206 A N 4.860 127.575 122.820 -0.174 0.000 2.555 206 A HA 0.041 4.361 4.320 0.000 0.000 0.233 206 A C 1.534 179.098 177.584 -0.033 0.000 1.060 206 A CA 0.436 52.399 52.037 -0.122 0.000 0.759 206 A CB 0.181 19.083 19.000 -0.163 0.000 0.995 206 A HN 0.940 nan 8.150 nan 0.000 0.506 207 S N 1.859 117.556 115.700 -0.005 0.000 2.383 207 S HA -0.207 4.263 4.470 0.000 0.000 0.229 207 S C 1.610 176.222 174.600 0.021 0.000 1.030 207 S CA 1.602 59.808 58.200 0.010 0.000 1.002 207 S CB -0.352 62.857 63.200 0.015 0.000 0.829 207 S HN 0.752 nan 8.310 nan 0.000 0.467 208 K N 0.901 121.323 120.400 0.036 0.000 2.097 208 K HA 0.045 4.365 4.320 0.000 0.000 0.206 208 K C 0.195 176.820 176.600 0.041 0.000 1.049 208 K CA 0.784 57.098 56.287 0.044 0.000 0.933 208 K CB -0.549 31.991 32.500 0.066 0.000 0.717 208 K HN 0.273 nan 8.250 nan 0.000 0.442 209 V N 2.303 122.243 119.914 0.043 0.000 2.509 209 V HA -0.034 4.086 4.120 0.000 0.000 0.297 209 V C 1.027 177.133 176.094 0.021 0.000 1.014 209 V CA 0.034 62.354 62.300 0.034 0.000 1.127 209 V CB 0.257 32.093 31.823 0.022 0.000 0.925 209 V HN 0.293 nan 8.190 nan 0.000 0.480 210 G N 3.455 112.267 108.800 0.020 0.000 2.606 210 G HA2 0.407 4.367 3.960 0.000 0.000 0.252 210 G HA3 0.407 4.367 3.960 0.000 0.000 0.252 210 G C 1.088 175.995 174.900 0.012 0.000 1.206 210 G CA -0.048 45.061 45.100 0.015 0.000 0.861 210 G HN 1.037 nan 8.290 nan 0.000 0.561 211 A N 0.442 123.269 122.820 0.011 0.000 1.948 211 A HA -0.136 4.184 4.320 0.000 0.000 0.220 211 A C 2.336 179.925 177.584 0.007 0.000 1.177 211 A CA 1.957 54.000 52.037 0.010 0.000 0.636 211 A CB -0.402 18.605 19.000 0.012 0.000 0.815 211 A HN 0.689 nan 8.150 nan 0.000 0.449 212 R N -0.410 120.094 120.500 0.007 0.000 2.066 212 R HA -0.124 4.216 4.340 0.000 0.000 0.232 212 R C 2.250 178.552 176.300 0.003 0.000 1.131 212 R CA 1.894 57.996 56.100 0.005 0.000 0.955 212 R CB -0.251 30.052 30.300 0.005 0.000 0.851 212 R HN 0.512 nan 8.270 nan 0.000 0.432 213 K N 0.014 120.418 120.400 0.006 0.000 2.217 213 K HA -0.059 4.261 4.320 0.000 0.000 0.202 213 K C 2.150 178.750 176.600 0.000 0.000 1.051 213 K CA 0.800 57.090 56.287 0.005 0.000 0.952 213 K CB 0.138 32.645 32.500 0.012 0.000 0.736 213 K HN 0.125 nan 8.250 nan 0.000 0.453 214 R N 0.430 120.930 120.500 -0.000 0.000 2.096 214 R HA -0.148 4.192 4.340 0.000 0.000 0.235 214 R C 2.172 178.465 176.300 -0.011 0.000 1.127 214 R CA 1.607 57.703 56.100 -0.007 0.000 0.968 214 R CB -0.100 30.198 30.300 -0.002 0.000 0.861 214 R HN 0.337 nan 8.270 nan 0.000 0.440 215 E N 0.779 120.974 120.200 -0.008 0.000 2.077 215 E HA -0.201 4.149 4.350 0.000 0.000 0.193 215 E C 1.955 178.547 176.600 -0.014 0.000 0.989 215 E CA 1.150 57.543 56.400 -0.011 0.000 0.800 215 E CB 0.156 29.851 29.700 -0.007 0.000 0.746 215 E HN 0.241 nan 8.360 nan 0.000 0.452 216 R N -0.082 120.412 120.500 -0.010 0.000 2.092 216 R HA -0.047 4.293 4.340 0.000 0.000 0.231 216 R C 2.429 178.720 176.300 -0.015 0.000 1.119 216 R CA 1.157 57.250 56.100 -0.011 0.000 0.970 216 R CB -0.126 30.170 30.300 -0.006 0.000 0.864 216 R HN 0.290 nan 8.270 nan 0.000 0.440 217 I N 0.631 121.190 120.570 -0.017 0.000 2.233 217 I HA -0.204 3.966 4.170 0.000 0.000 0.243 217 I C 1.888 177.985 176.117 -0.033 0.000 1.093 217 I CA 1.309 62.595 61.300 -0.024 0.000 1.380 217 I CB -0.240 37.744 38.000 -0.026 0.000 1.067 217 I HN 0.144 nan 8.210 nan 0.000 0.413 218 E N 0.751 120.930 120.200 -0.035 0.000 2.265 218 E HA -0.258 4.092 4.350 0.000 0.000 0.196 218 E C 1.913 178.488 176.600 -0.042 0.000 0.996 218 E CA 1.395 57.769 56.400 -0.043 0.000 0.832 218 E CB -0.018 29.656 29.700 -0.044 0.000 0.756 218 E HN 0.664 nan 8.360 nan 0.000 0.491 219 E N 0.531 120.712 120.200 -0.033 0.000 2.166 219 E HA -0.120 4.230 4.350 0.000 0.000 0.192 219 E C 1.856 178.439 176.600 -0.028 0.000 0.967 219 E CA 0.560 56.943 56.400 -0.029 0.000 0.840 219 E CB -0.070 29.616 29.700 -0.023 0.000 0.795 219 E HN 0.019 nan 8.360 nan 0.000 0.470 220 E N 0.926 121.111 120.200 -0.026 0.000 2.274 220 E HA -0.015 4.335 4.350 0.000 0.000 0.194 220 E C 1.845 178.427 176.600 -0.030 0.000 0.996 220 E CA 1.067 57.453 56.400 -0.024 0.000 0.840 220 E CB -0.043 29.646 29.700 -0.019 0.000 0.772 220 E HN 0.406 nan 8.360 nan 0.000 0.491 221 A N 0.474 123.271 122.820 -0.039 0.000 1.930 221 A HA -0.136 4.184 4.320 0.000 0.000 0.215 221 A C 2.095 179.649 177.584 -0.050 0.000 1.176 221 A CA 1.374 53.381 52.037 -0.050 0.000 0.632 221 A CB -0.412 18.549 19.000 -0.065 0.000 0.819 221 A HN 0.350 nan 8.150 nan 0.000 0.445 222 E N -0.140 120.034 120.200 -0.045 0.000 2.106 222 E HA -0.196 4.154 4.350 0.000 0.000 0.192 222 E C 0.962 177.545 176.600 -0.028 0.000 0.984 222 E CA 1.186 57.562 56.400 -0.039 0.000 0.806 222 E CB -0.050 29.626 29.700 -0.039 0.000 0.750 222 E HN 0.502 nan 8.360 nan 0.000 0.458 223 D N 0.039 120.424 120.400 -0.025 0.000 2.183 223 D HA -0.085 4.555 4.640 0.000 0.000 0.203 223 D C 1.336 177.626 176.300 -0.016 0.000 0.969 223 D CA 1.112 55.101 54.000 -0.019 0.000 0.842 223 D CB 0.002 40.792 40.800 -0.017 0.000 0.957 223 D HN 0.235 nan 8.370 nan 0.000 0.484 224 A N -0.304 122.504 122.820 -0.020 0.000 2.307 224 A HA 0.449 4.769 4.320 0.000 0.000 0.218 224 A C 1.678 179.252 177.584 -0.017 0.000 1.228 224 A CA 0.799 52.826 52.037 -0.018 0.000 0.857 224 A CB -0.203 18.784 19.000 -0.021 0.000 0.897 224 A HN 0.200 nan 8.150 nan 0.000 0.495 225 G N -0.512 108.277 108.800 -0.018 0.000 2.153 225 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 225 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 225 G C 0.040 174.926 174.900 -0.023 0.000 0.994 225 G CA 0.472 45.566 45.100 -0.011 0.000 0.698 225 G HN 0.556 nan 8.290 nan 0.000 0.521 226 I N 0.451 120.988 120.570 -0.055 0.000 2.331 226 I HA 0.394 4.564 4.170 0.000 0.000 0.292 226 I C 0.911 176.943 176.117 -0.142 0.000 0.998 226 I CA -0.904 60.330 61.300 -0.110 0.000 1.267 226 I CB 1.310 39.242 38.000 -0.113 0.000 1.386 226 I HN 0.160 nan 8.210 nan 0.000 0.476 227 R N 5.468 125.832 120.500 -0.228 0.000 2.441 227 R HA 0.508 4.848 4.340 0.000 0.000 0.284 227 R C -1.253 174.900 176.300 -0.246 0.000 1.070 227 R CA -0.427 55.541 56.100 -0.220 0.000 1.047 227 R CB 1.115 31.265 30.300 -0.250 0.000 1.016 227 R HN 0.492 nan 8.270 nan 0.000 0.477 228 V N 6.942 126.757 119.914 -0.165 0.000 2.394 228 V HA 0.128 4.248 4.120 0.000 0.000 0.282 228 V C 1.226 177.246 176.094 -0.123 0.000 1.031 228 V CA -0.444 61.772 62.300 -0.141 0.000 0.881 228 V CB 1.580 33.345 31.823 -0.096 0.000 0.982 228 V HN 0.856 nan 8.190 nan 0.000 0.451 229 L N 3.565 124.708 121.223 -0.133 0.000 2.217 229 L HA 0.046 4.386 4.340 0.000 0.000 0.211 229 L C 1.009 177.882 176.870 0.004 0.000 1.107 229 L CA 0.746 55.532 54.840 -0.089 0.000 0.783 229 L CB -0.138 41.846 42.059 -0.125 0.000 0.919 229 L HN 0.854 nan 8.230 nan 0.000 0.442 230 N N 0.173 118.874 118.700 0.001 0.000 2.904 230 N HA 0.288 5.028 4.740 0.000 0.000 0.257 230 N C -2.903 172.634 175.510 0.044 0.000 1.363 230 N CA -1.306 51.771 53.050 0.045 0.000 0.856 230 N CB 0.653 39.158 38.487 0.031 0.000 1.166 230 N HN 0.003 nan 8.380 nan 0.000 0.499 231 P HA 0.271 nan 4.420 nan 0.000 0.281 231 P C -0.355 176.989 177.300 0.073 0.000 1.264 231 P CA -0.109 62.991 63.100 -0.000 0.000 0.824 231 P CB 1.155 32.785 31.700 -0.116 0.000 1.092 232 T N 1.396 115.955 114.554 0.009 0.000 2.869 232 T HA 0.242 4.592 4.350 0.000 0.000 0.295 232 T C -0.479 174.224 174.700 0.005 0.000 0.987 232 T CA 0.369 62.513 62.100 0.073 0.000 1.109 232 T CB -0.206 68.678 68.868 0.027 0.000 0.932 232 T HN 0.174 nan 8.240 nan 0.000 0.518 233 Y N 2.445 122.743 120.300 -0.003 0.000 2.434 233 Y HA 0.428 4.978 4.550 0.000 0.000 0.341 233 Y C 0.266 176.166 175.900 -0.001 0.000 0.965 233 Y CA -0.794 57.305 58.100 -0.001 0.000 1.205 233 Y CB 0.322 38.783 38.460 0.001 0.000 1.121 233 Y HN 0.329 nan 8.280 nan 0.000 0.507 234 V N 2.524 122.466 119.914 0.046 0.000 2.837 234 V HA 0.350 4.470 4.120 0.000 0.000 0.310 234 V C -0.264 175.853 176.094 0.038 0.000 1.059 234 V CA -1.351 60.969 62.300 0.035 0.000 1.004 234 V CB 1.621 33.444 31.823 0.000 0.000 1.045 234 V HN 0.485 nan 8.190 nan 0.000 0.465 235 E N 1.707 121.927 120.200 0.033 0.000 2.129 235 E HA 0.493 4.843 4.350 0.000 0.000 0.283 235 E C -0.504 176.105 176.600 0.016 0.000 1.080 235 E CA 0.043 56.460 56.400 0.029 0.000 0.867 235 E CB 1.007 30.722 29.700 0.025 0.000 1.056 235 E HN 0.447 nan 8.360 nan 0.000 0.404 236 V N 0.000 119.923 119.914 0.015 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.006 0.000 1.235 236 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556