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 3les_1_B DATA FIRST_RESID 93 DATA SEQUENCE SDPVRQYLHE IGEVLELDKW AELGAAAKVE EGMEAIKKLS EATGLDQELI DATA SEQUENCE REVVRAKILG TAAIQKIPGL KEKPDPKTVE EVDGKLKSLP KELKRYLHIA DATA SEQUENCE REGEAARQHL IEANLRLVVS IAKKYTGRGL SFLDLIQEGN QGLIRAVEKF DATA SEQUENCE EYKRGFAFST YATWWIRQAI NRAIADQ 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 93 S HA 0.000 nan 4.470 nan 0.000 0.327 93 S C 0.000 174.586 174.600 -0.023 0.000 1.055 93 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 93 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 94 D N 2.383 122.773 120.400 -0.017 0.000 2.982 94 D HA 0.030 4.670 4.640 -0.001 0.000 0.222 94 D C -1.357 174.945 176.300 0.003 0.000 1.124 94 D CA -0.521 53.477 54.000 -0.003 0.000 0.810 94 D CB 0.534 41.337 40.800 0.006 0.000 1.152 94 D HN 0.074 nan 8.370 nan 0.000 0.538 95 P HA -0.226 nan 4.420 nan 0.000 0.218 95 P C 1.462 178.794 177.300 0.053 0.000 1.152 95 P CA 0.726 63.839 63.100 0.021 0.000 0.857 95 P CB 0.196 31.901 31.700 0.009 0.000 0.787 96 V N -0.588 119.363 119.914 0.062 0.000 2.427 96 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 96 V C 2.649 178.832 176.094 0.148 0.000 1.051 96 V CA 1.731 64.103 62.300 0.120 0.000 1.048 96 V CB -0.952 30.949 31.823 0.130 0.000 0.666 96 V HN 0.072 nan 8.190 nan 0.000 0.456 97 R N -0.130 120.410 120.500 0.066 0.000 2.096 97 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 97 R C 2.379 178.629 176.300 -0.084 0.000 1.127 97 R CA 1.355 57.449 56.100 -0.009 0.000 0.968 97 R CB -0.099 30.152 30.300 -0.081 0.000 0.861 97 R HN 0.532 nan 8.270 nan 0.000 0.440 98 Q N -0.388 119.391 119.800 -0.034 0.000 2.050 98 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 98 Q C 1.934 177.997 176.000 0.105 0.000 0.980 98 Q CA 1.691 57.490 55.803 -0.006 0.000 0.840 98 Q CB -0.767 27.989 28.738 0.030 0.000 0.898 98 Q HN 0.472 nan 8.270 nan 0.000 0.424 99 Y N 1.565 121.879 120.300 0.024 0.000 2.181 99 Y HA -0.161 4.388 4.550 -0.001 0.000 0.288 99 Y C 2.167 178.112 175.900 0.075 0.000 1.146 99 Y CA 1.135 59.259 58.100 0.039 0.000 1.164 99 Y CB -0.411 38.059 38.460 0.017 0.000 0.982 99 Y HN -0.014 nan 8.280 nan 0.000 0.515 100 L N -0.757 120.509 121.223 0.072 0.000 2.079 100 L HA -0.301 4.039 4.340 -0.001 0.000 0.210 100 L C 2.530 179.442 176.870 0.070 0.000 1.081 100 L CA 1.677 56.538 54.840 0.035 0.000 0.752 100 L CB -0.713 41.458 42.059 0.187 0.000 0.896 100 L HN 0.413 nan 8.230 nan 0.000 0.433 101 H N -0.312 118.734 119.070 -0.041 0.000 2.299 101 H HA -0.160 4.396 4.556 -0.001 0.000 0.302 101 H C 2.184 177.468 175.328 -0.075 0.000 1.078 101 H CA 1.417 57.441 56.048 -0.038 0.000 1.323 101 H CB 0.223 29.980 29.762 -0.007 0.000 1.381 101 H HN 0.409 nan 8.280 nan 0.000 0.498 102 E N 0.663 120.887 120.200 0.041 0.000 2.118 102 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 102 E C 2.270 178.805 176.600 -0.108 0.000 0.992 102 E CA 1.428 57.809 56.400 -0.031 0.000 0.804 102 E CB -0.108 29.582 29.700 -0.016 0.000 0.741 102 E HN 0.633 nan 8.360 nan 0.000 0.458 103 I N -2.566 117.867 120.570 -0.229 0.000 3.251 103 I HA 0.134 4.304 4.170 -0.001 0.000 0.277 103 I C 2.069 178.112 176.117 -0.124 0.000 1.268 103 I CA 0.795 61.964 61.300 -0.219 0.000 1.449 103 I CB -0.172 37.599 38.000 -0.382 0.000 1.083 103 I HN -0.089 nan 8.210 nan 0.000 0.464 104 G N 1.767 110.506 108.800 -0.102 0.000 2.422 104 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 104 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 104 G C 1.357 176.217 174.900 -0.067 0.000 1.140 104 G CA 0.583 45.637 45.100 -0.077 0.000 0.775 104 G HN 0.612 nan 8.290 nan 0.000 0.545 105 E N -0.194 119.968 120.200 -0.064 0.000 2.478 105 E HA 0.147 4.497 4.350 -0.001 0.000 0.194 105 E C 0.201 176.782 176.600 -0.033 0.000 1.045 105 E CA -0.387 55.984 56.400 -0.048 0.000 0.868 105 E CB 0.591 30.267 29.700 -0.040 0.000 0.885 105 E HN 0.177 nan 8.360 nan 0.000 0.505 106 V N 2.747 122.640 119.914 -0.034 0.000 2.555 106 V HA 0.029 4.148 4.120 -0.001 0.000 0.286 106 V C 0.286 176.372 176.094 -0.014 0.000 1.044 106 V CA -0.170 62.120 62.300 -0.018 0.000 1.026 106 V CB 0.669 32.480 31.823 -0.019 0.000 0.981 106 V HN 0.214 nan 8.190 nan 0.000 0.480 107 L N 5.337 126.556 121.223 -0.007 0.000 2.360 107 L HA 0.307 4.647 4.340 -0.001 0.000 0.276 107 L C 0.697 177.562 176.870 -0.008 0.000 1.121 107 L CA -0.115 54.718 54.840 -0.012 0.000 0.845 107 L CB 0.149 42.199 42.059 -0.016 0.000 1.143 107 L HN 0.654 nan 8.230 nan 0.000 0.452 108 E N 3.733 123.926 120.200 -0.011 0.000 2.398 108 E HA 0.348 4.698 4.350 -0.001 0.000 0.263 108 E C -0.740 175.851 176.600 -0.016 0.000 1.046 108 E CA -0.246 56.150 56.400 -0.006 0.000 0.908 108 E CB 0.936 30.633 29.700 -0.006 0.000 0.963 108 E HN 0.398 nan 8.360 nan 0.000 0.431 109 L N 1.571 122.787 121.223 -0.012 0.000 2.322 109 L HA 0.346 4.686 4.340 -0.001 0.000 0.269 109 L C 0.137 176.987 176.870 -0.032 0.000 1.012 109 L CA -1.237 53.589 54.840 -0.025 0.000 0.815 109 L CB 1.095 43.141 42.059 -0.021 0.000 1.295 109 L HN 0.588 nan 8.230 nan 0.000 0.438 110 D N -0.029 120.337 120.400 -0.057 0.000 2.433 110 D HA 0.101 4.741 4.640 -0.001 0.000 0.255 110 D C 0.751 177.007 176.300 -0.073 0.000 1.226 110 D CA -0.515 53.425 54.000 -0.100 0.000 1.015 110 D CB 0.850 41.539 40.800 -0.184 0.000 1.091 110 D HN 0.506 nan 8.370 nan 0.000 0.527 111 K N -0.366 119.957 120.400 -0.128 0.000 1.980 111 K HA -0.177 4.143 4.320 -0.001 0.000 0.223 111 K C 1.831 178.514 176.600 0.138 0.000 1.052 111 K CA 1.700 57.971 56.287 -0.028 0.000 0.974 111 K CB -0.387 32.067 32.500 -0.076 0.000 0.734 111 K HN 0.577 nan 8.250 nan 0.000 0.447 112 W N 0.211 121.533 121.300 0.036 0.000 2.364 112 W HA -0.078 4.582 4.660 -0.001 0.000 0.281 112 W C 2.313 178.852 176.519 0.034 0.000 1.219 112 W CA 0.708 58.081 57.345 0.046 0.000 1.220 112 W CB -1.343 28.138 29.460 0.036 0.000 1.127 112 W HN 0.360 nan 8.180 nan 0.000 0.556 113 A N 0.667 123.598 122.820 0.186 0.000 1.933 113 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 113 A C 1.965 179.586 177.584 0.061 0.000 1.175 113 A CA 1.784 53.877 52.037 0.093 0.000 0.628 113 A CB -0.691 18.322 19.000 0.022 0.000 0.814 113 A HN 0.376 nan 8.150 nan 0.000 0.444 114 E N -0.409 119.827 120.200 0.060 0.000 2.152 114 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 114 E C 1.778 178.417 176.600 0.065 0.000 0.983 114 E CA 0.791 57.186 56.400 -0.008 0.000 0.818 114 E CB -0.181 29.508 29.700 -0.019 0.000 0.758 114 E HN 0.651 nan 8.360 nan 0.000 0.467 115 L N -0.064 121.276 121.223 0.195 0.000 2.240 115 L HA 0.038 4.378 4.340 -0.001 0.000 0.211 115 L C 2.447 179.423 176.870 0.176 0.000 1.106 115 L CA 0.777 55.792 54.840 0.291 0.000 0.793 115 L CB -0.260 42.002 42.059 0.338 0.000 0.927 115 L HN 0.152 nan 8.230 nan 0.000 0.446 116 G N -0.308 108.566 108.800 0.123 0.000 2.484 116 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.218 116 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.218 116 G C 1.682 176.581 174.900 -0.002 0.000 1.130 116 G CA 0.768 45.901 45.100 0.053 0.000 0.784 116 G HN 0.432 nan 8.290 nan 0.000 0.543 117 A N 0.739 123.561 122.820 0.003 0.000 1.943 117 A HA 0.567 4.886 4.320 -0.001 0.000 0.213 117 A C 2.686 180.249 177.584 -0.034 0.000 1.181 117 A CA 1.525 53.545 52.037 -0.028 0.000 0.653 117 A CB -0.440 18.530 19.000 -0.050 0.000 0.833 117 A HN 0.522 nan 8.150 nan 0.000 0.451 118 A N 0.192 123.028 122.820 0.026 0.000 1.873 118 A HA 0.215 4.535 4.320 -0.001 0.000 0.215 118 A C 2.446 179.943 177.584 -0.146 0.000 1.186 118 A CA 1.847 53.948 52.037 0.108 0.000 0.616 118 A CB -0.968 18.304 19.000 0.453 0.000 0.823 118 A HN 1.000 nan 8.150 nan 0.000 0.442 119 A N -0.614 121.972 122.820 -0.390 0.000 2.019 119 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 119 A C 2.091 179.318 177.584 -0.595 0.000 1.164 119 A CA 1.925 53.281 52.037 -1.135 0.000 0.644 119 A CB -0.352 18.213 19.000 -0.724 0.000 0.805 119 A HN 0.528 nan 8.150 nan 0.000 0.449 120 K N -0.668 119.567 120.400 -0.276 0.000 2.243 120 K HA 0.059 4.379 4.320 -0.001 0.000 0.201 120 K C 1.684 178.218 176.600 -0.111 0.000 1.051 120 K CA 0.841 57.035 56.287 -0.154 0.000 0.970 120 K CB -0.037 32.414 32.500 -0.080 0.000 0.755 120 K HN 0.242 nan 8.250 nan 0.000 0.465 121 V N 1.139 120.995 119.914 -0.098 0.000 2.358 121 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 121 V C 2.181 178.262 176.094 -0.021 0.000 1.047 121 V CA 1.939 64.218 62.300 -0.036 0.000 1.035 121 V CB -0.252 31.574 31.823 0.005 0.000 0.658 121 V HN 0.365 nan 8.190 nan 0.000 0.452 122 E N 0.695 120.866 120.200 -0.047 0.000 2.107 122 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 122 E C 2.047 178.651 176.600 0.008 0.000 0.982 122 E CA 1.383 57.800 56.400 0.029 0.000 0.809 122 E CB -0.241 29.562 29.700 0.171 0.000 0.756 122 E HN 0.640 nan 8.360 nan 0.000 0.459 123 E N -0.907 119.253 120.200 -0.067 0.000 2.265 123 E HA -0.092 4.257 4.350 -0.001 0.000 0.196 123 E C 1.772 178.370 176.600 -0.004 0.000 0.996 123 E CA 0.923 57.301 56.400 -0.035 0.000 0.832 123 E CB -0.194 29.458 29.700 -0.079 0.000 0.756 123 E HN 0.424 nan 8.360 nan 0.000 0.491 124 G N 0.046 108.842 108.800 -0.006 0.000 2.494 124 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.216 124 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.216 124 G C 1.433 176.353 174.900 0.033 0.000 1.140 124 G CA 0.041 45.149 45.100 0.013 0.000 0.801 124 G HN 0.099 nan 8.290 nan 0.000 0.536 125 M N -0.123 119.498 119.600 0.035 0.000 2.476 125 M HA 0.155 4.634 4.480 -0.001 0.000 0.262 125 M C 2.174 178.509 176.300 0.057 0.000 1.111 125 M CA 0.596 55.923 55.300 0.045 0.000 1.127 125 M CB 0.264 32.892 32.600 0.046 0.000 1.376 125 M HN 0.137 nan 8.290 nan 0.000 0.465 126 E N 1.104 121.344 120.200 0.066 0.000 2.204 126 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 126 E C 1.780 178.449 176.600 0.114 0.000 0.989 126 E CA 1.471 57.920 56.400 0.082 0.000 0.824 126 E CB 0.059 29.809 29.700 0.083 0.000 0.756 126 E HN 0.417 nan 8.360 nan 0.000 0.477 127 A N -0.135 122.758 122.820 0.122 0.000 1.975 127 A HA 0.056 4.376 4.320 -0.001 0.000 0.215 127 A C 2.134 179.796 177.584 0.129 0.000 1.170 127 A CA 0.462 52.615 52.037 0.194 0.000 0.656 127 A CB -0.304 18.797 19.000 0.167 0.000 0.821 127 A HN 0.266 nan 8.150 nan 0.000 0.449 128 I N -0.269 120.348 120.570 0.078 0.000 2.142 128 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 128 I C 2.543 178.680 176.117 0.034 0.000 1.078 128 I CA 1.650 62.979 61.300 0.048 0.000 1.343 128 I CB -0.251 37.770 38.000 0.034 0.000 1.046 128 I HN 0.334 nan 8.210 nan 0.000 0.405 129 K N 1.058 121.480 120.400 0.037 0.000 2.089 129 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 129 K C 2.092 178.693 176.600 0.003 0.000 1.048 129 K CA 1.604 57.904 56.287 0.022 0.000 0.926 129 K CB 0.089 32.608 32.500 0.031 0.000 0.714 129 K HN 0.161 nan 8.250 nan 0.000 0.448 130 K N 0.720 121.120 120.400 0.000 0.000 2.007 130 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 130 K C 2.277 178.826 176.600 -0.085 0.000 1.047 130 K CA 0.920 57.163 56.287 -0.074 0.000 0.937 130 K CB -0.647 31.754 32.500 -0.165 0.000 0.718 130 K HN 0.210 nan 8.250 nan 0.000 0.438 131 L N 1.392 122.591 121.223 -0.041 0.000 2.129 131 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 131 L C 2.702 179.558 176.870 -0.023 0.000 1.087 131 L CA 1.267 56.091 54.840 -0.027 0.000 0.757 131 L CB -0.521 41.546 42.059 0.014 0.000 0.896 131 L HN 0.201 nan 8.230 nan 0.000 0.434 132 S N -0.002 115.689 115.700 -0.015 0.000 2.338 132 S HA -0.212 4.257 4.470 -0.001 0.000 0.218 132 S C 1.816 176.402 174.600 -0.022 0.000 1.032 132 S CA 1.435 59.628 58.200 -0.013 0.000 0.999 132 S CB -0.163 63.035 63.200 -0.004 0.000 0.905 132 S HN 0.451 nan 8.310 nan 0.000 0.439 133 E N 0.560 120.742 120.200 -0.030 0.000 2.333 133 E HA -0.129 4.221 4.350 -0.001 0.000 0.200 133 E C 1.863 178.437 176.600 -0.043 0.000 1.010 133 E CA 0.912 57.291 56.400 -0.035 0.000 0.841 133 E CB -0.184 29.490 29.700 -0.043 0.000 0.757 133 E HN 0.616 nan 8.360 nan 0.000 0.508 134 A N 0.212 123.001 122.820 -0.051 0.000 2.054 134 A HA -0.031 4.288 4.320 -0.001 0.000 0.221 134 A C 2.242 179.808 177.584 -0.031 0.000 1.587 134 A CA 0.956 52.963 52.037 -0.050 0.000 0.664 134 A CB -0.903 18.056 19.000 -0.069 0.000 1.248 134 A HN 0.170 nan 8.150 nan 0.000 0.527 135 T N -0.931 113.607 114.554 -0.026 0.000 2.802 135 T HA 0.032 4.381 4.350 -0.001 0.000 0.269 135 T C 1.333 176.025 174.700 -0.013 0.000 1.062 135 T CA 2.485 64.575 62.100 -0.016 0.000 1.133 135 T CB -0.626 68.236 68.868 -0.011 0.000 0.852 135 T HN 1.846 nan 8.240 nan 0.000 0.485 136 G N -0.279 108.512 108.800 -0.014 0.000 2.175 136 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.244 136 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.244 136 G C 0.060 174.955 174.900 -0.007 0.000 0.982 136 G CA 0.241 45.334 45.100 -0.011 0.000 0.641 136 G HN 0.591 nan 8.290 nan 0.000 0.527 137 L N 0.756 121.975 121.223 -0.007 0.000 2.421 137 L HA 0.466 4.805 4.340 -0.001 0.000 0.263 137 L C 0.810 177.679 176.870 -0.002 0.000 1.122 137 L CA -0.699 54.139 54.840 -0.004 0.000 0.804 137 L CB 0.643 42.700 42.059 -0.003 0.000 1.150 137 L HN 0.241 nan 8.230 nan 0.000 0.457 138 D N 0.752 121.152 120.400 -0.001 0.000 2.458 138 D HA -0.036 4.604 4.640 -0.001 0.000 0.243 138 D C 0.937 177.238 176.300 0.002 0.000 1.146 138 D CA 0.368 54.368 54.000 0.001 0.000 0.877 138 D CB 0.970 41.770 40.800 0.001 0.000 1.176 138 D HN 0.449 nan 8.370 nan 0.000 0.461 139 Q N 1.898 121.700 119.800 0.005 0.000 2.029 139 Q HA -0.296 4.044 4.340 -0.001 0.000 0.209 139 Q C 1.468 177.473 176.000 0.007 0.000 0.999 139 Q CA 2.048 57.855 55.803 0.008 0.000 0.857 139 Q CB -0.142 28.602 28.738 0.011 0.000 0.926 139 Q HN 0.635 nan 8.270 nan 0.000 0.415 140 E N 0.549 120.752 120.200 0.006 0.000 2.118 140 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 140 E C 1.682 178.283 176.600 0.002 0.000 0.992 140 E CA 0.793 57.196 56.400 0.005 0.000 0.804 140 E CB -0.309 29.393 29.700 0.004 0.000 0.741 140 E HN 0.256 nan 8.360 nan 0.000 0.458 141 L N 0.280 121.504 121.223 0.001 0.000 2.079 141 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 141 L C 2.062 178.932 176.870 -0.000 0.000 1.081 141 L CA 1.650 56.490 54.840 -0.000 0.000 0.752 141 L CB -0.439 41.620 42.059 -0.001 0.000 0.896 141 L HN 0.278 nan 8.230 nan 0.000 0.433 142 I N -1.193 119.378 120.570 0.002 0.000 2.286 142 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 142 I C 2.674 178.792 176.117 0.002 0.000 1.104 142 I CA 0.870 62.171 61.300 0.003 0.000 1.397 142 I CB -0.314 37.690 38.000 0.006 0.000 1.072 142 I HN 0.262 nan 8.210 nan 0.000 0.417 143 R N 1.226 121.727 120.500 0.003 0.000 2.097 143 R HA -0.223 4.116 4.340 -0.001 0.000 0.236 143 R C 2.169 178.466 176.300 -0.005 0.000 1.135 143 R CA 2.004 58.104 56.100 0.001 0.000 0.934 143 R CB -0.182 30.121 30.300 0.004 0.000 0.846 143 R HN 0.346 nan 8.270 nan 0.000 0.431 144 E N -0.592 119.605 120.200 -0.006 0.000 2.209 144 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 144 E C 1.843 178.436 176.600 -0.011 0.000 0.993 144 E CA 1.264 57.658 56.400 -0.009 0.000 0.819 144 E CB 0.138 29.833 29.700 -0.008 0.000 0.745 144 E HN 0.202 nan 8.360 nan 0.000 0.477 145 V N 0.117 120.026 119.914 -0.009 0.000 2.446 145 V HA -0.155 3.965 4.120 -0.001 0.000 0.244 145 V C 2.172 178.258 176.094 -0.013 0.000 1.039 145 V CA 0.837 63.131 62.300 -0.009 0.000 1.045 145 V CB 0.067 31.887 31.823 -0.006 0.000 0.681 145 V HN 0.113 nan 8.190 nan 0.000 0.459 146 V N 0.389 120.295 119.914 -0.012 0.000 2.261 146 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 146 V C 2.577 178.655 176.094 -0.026 0.000 1.047 146 V CA 2.523 64.812 62.300 -0.019 0.000 1.015 146 V CB -0.755 31.060 31.823 -0.014 0.000 0.642 146 V HN 0.518 nan 8.190 nan 0.000 0.446 147 R N 0.371 120.856 120.500 -0.024 0.000 2.117 147 R HA -0.228 4.111 4.340 -0.001 0.000 0.243 147 R C 2.235 178.516 176.300 -0.031 0.000 1.143 147 R CA 1.858 57.940 56.100 -0.030 0.000 0.968 147 R CB -0.536 29.749 30.300 -0.025 0.000 0.863 147 R HN 0.490 nan 8.270 nan 0.000 0.444 148 A N 1.223 124.028 122.820 -0.024 0.000 1.917 148 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 148 A C 1.956 179.526 177.584 -0.024 0.000 1.182 148 A CA 1.656 53.680 52.037 -0.022 0.000 0.633 148 A CB -0.397 18.593 19.000 -0.016 0.000 0.819 148 A HN 0.239 nan 8.150 nan 0.000 0.448 149 K N -0.485 119.899 120.400 -0.026 0.000 2.001 149 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 149 K C 1.968 178.547 176.600 -0.036 0.000 1.048 149 K CA 1.103 57.373 56.287 -0.028 0.000 0.932 149 K CB -0.637 31.845 32.500 -0.030 0.000 0.715 149 K HN 0.435 nan 8.250 nan 0.000 0.437 150 I N 1.955 122.497 120.570 -0.045 0.000 2.091 150 I HA -0.281 3.888 4.170 -0.001 0.000 0.239 150 I C 2.487 178.567 176.117 -0.061 0.000 1.061 150 I CA 1.219 62.484 61.300 -0.058 0.000 1.317 150 I CB -1.348 36.610 38.000 -0.069 0.000 1.031 150 I HN 0.146 nan 8.210 nan 0.000 0.401 151 L N 0.690 121.879 121.223 -0.056 0.000 2.263 151 L HA -0.216 4.123 4.340 -0.001 0.000 0.216 151 L C 2.524 179.371 176.870 -0.038 0.000 1.111 151 L CA 1.505 56.314 54.840 -0.051 0.000 0.773 151 L CB -1.064 40.971 42.059 -0.040 0.000 0.906 151 L HN 0.375 nan 8.230 nan 0.000 0.439 152 G N -0.459 108.322 108.800 -0.031 0.000 2.505 152 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.220 152 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.220 152 G C 1.254 176.143 174.900 -0.019 0.000 1.145 152 G CA 1.539 46.626 45.100 -0.022 0.000 0.761 152 G HN 0.505 nan 8.290 nan 0.000 0.571 153 T N -2.620 111.919 114.554 -0.025 0.000 3.228 153 T HA 0.712 5.061 4.350 -0.001 0.000 0.278 153 T C 0.557 175.243 174.700 -0.023 0.000 1.014 153 T CA 0.310 62.401 62.100 -0.016 0.000 0.904 153 T CB 0.660 69.523 68.868 -0.008 0.000 1.110 153 T HN 0.428 nan 8.240 nan 0.000 0.541 154 A N 0.729 123.524 122.820 -0.041 0.000 2.351 154 A HA 0.842 5.162 4.320 -0.001 0.000 0.257 154 A C 1.780 179.351 177.584 -0.023 0.000 1.087 154 A CA -0.106 51.897 52.037 -0.058 0.000 0.798 154 A CB 0.139 19.086 19.000 -0.088 0.000 1.033 154 A HN 0.584 nan 8.150 nan 0.000 0.488 155 A N 1.582 124.394 122.820 -0.013 0.000 1.930 155 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 155 A C 0.762 178.352 177.584 0.009 0.000 1.175 155 A CA 1.110 53.150 52.037 0.005 0.000 0.627 155 A CB -0.333 18.675 19.000 0.014 0.000 0.815 155 A HN 0.706 nan 8.150 nan 0.000 0.443 156 I N -0.386 120.187 120.570 0.005 0.000 2.420 156 I HA 0.195 4.364 4.170 -0.001 0.000 0.282 156 I C 0.437 176.567 176.117 0.022 0.000 1.019 156 I CA -0.196 61.123 61.300 0.031 0.000 1.130 156 I CB 1.733 39.762 38.000 0.049 0.000 1.262 156 I HN 0.296 nan 8.210 nan 0.000 0.454 157 Q N 2.816 122.631 119.800 0.025 0.000 2.387 157 Q HA 0.161 4.501 4.340 -0.001 0.000 0.212 157 Q C 0.720 176.728 176.000 0.013 0.000 0.925 157 Q CA 0.242 56.050 55.803 0.008 0.000 0.901 157 Q CB 0.632 29.370 28.738 0.001 0.000 1.020 157 Q HN 0.260 nan 8.270 nan 0.000 0.545 158 K N 1.942 122.358 120.400 0.027 0.000 2.183 158 K HA 0.261 4.580 4.320 -0.001 0.000 0.272 158 K C -1.199 175.408 176.600 0.012 0.000 1.113 158 K CA -0.195 56.097 56.287 0.009 0.000 0.949 158 K CB -0.331 32.173 32.500 0.006 0.000 1.365 158 K HN 0.075 nan 8.250 nan 0.000 0.420 159 I N 6.446 127.009 120.570 -0.011 0.000 2.321 159 I HA 0.211 4.381 4.170 -0.001 0.000 0.291 159 I C -2.061 173.971 176.117 -0.142 0.000 0.998 159 I CA -2.389 58.888 61.300 -0.037 0.000 1.227 159 I CB 1.486 39.500 38.000 0.023 0.000 1.368 159 I HN 0.286 nan 8.210 nan 0.000 0.466 160 P HA 0.141 nan 4.420 nan 0.000 0.262 160 P C 0.785 177.978 177.300 -0.178 0.000 1.199 160 P CA 0.566 63.497 63.100 -0.282 0.000 0.763 160 P CB 0.564 31.985 31.700 -0.465 0.000 0.790 161 G N 2.382 111.107 108.800 -0.125 0.000 2.201 161 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.212 161 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.212 161 G C -0.277 174.584 174.900 -0.066 0.000 0.994 161 G CA -0.536 44.510 45.100 -0.090 0.000 0.644 161 G HN 0.448 nan 8.290 nan 0.000 0.508 162 L N 0.734 121.918 121.223 -0.064 0.000 2.322 162 L HA 0.480 4.820 4.340 -0.001 0.000 0.281 162 L C 0.328 177.174 176.870 -0.041 0.000 1.014 162 L CA -0.856 53.956 54.840 -0.045 0.000 0.815 162 L CB 1.755 43.792 42.059 -0.038 0.000 1.247 162 L HN -0.035 nan 8.230 nan 0.000 0.421 163 K N 2.747 123.127 120.400 -0.032 0.000 2.083 163 K HA 0.156 4.476 4.320 -0.001 0.000 0.246 163 K C -0.318 176.267 176.600 -0.024 0.000 1.160 163 K CA -0.290 55.980 56.287 -0.028 0.000 1.060 163 K CB 0.252 32.738 32.500 -0.023 0.000 1.417 163 K HN 0.394 nan 8.250 nan 0.000 0.329 164 E N 1.644 121.829 120.200 -0.025 0.000 2.371 164 E HA 0.106 4.456 4.350 -0.001 0.000 0.257 164 E C -0.749 175.841 176.600 -0.018 0.000 1.134 164 E CA -0.091 56.296 56.400 -0.022 0.000 0.919 164 E CB 0.521 30.208 29.700 -0.021 0.000 1.025 164 E HN 0.155 nan 8.360 nan 0.000 0.438 165 K N 0.905 121.295 120.400 -0.017 0.000 5.910 165 K HA -0.122 4.197 4.320 -0.001 0.000 0.496 165 K C -2.423 174.169 176.600 -0.013 0.000 1.222 165 K CA -0.173 56.105 56.287 -0.014 0.000 1.422 165 K CB -1.313 31.179 32.500 -0.013 0.000 1.780 165 K HN 0.408 nan 8.250 nan 0.000 0.384 166 P HA 0.008 nan 4.420 nan 0.000 0.273 166 P C -0.564 176.731 177.300 -0.009 0.000 1.250 166 P CA -0.368 62.725 63.100 -0.010 0.000 0.793 166 P CB 0.470 32.164 31.700 -0.010 0.000 1.011 167 D N 2.753 123.148 120.400 -0.008 0.000 2.661 167 D HA -0.078 4.562 4.640 -0.001 0.000 0.244 167 D C -1.212 175.084 176.300 -0.006 0.000 1.196 167 D CA -0.232 53.764 54.000 -0.007 0.000 0.881 167 D CB -0.020 40.777 40.800 -0.006 0.000 1.141 167 D HN 0.280 nan 8.370 nan 0.000 0.530 168 P HA -0.204 nan 4.420 nan 0.000 0.217 168 P C 1.008 178.305 177.300 -0.005 0.000 1.148 168 P CA 1.300 64.397 63.100 -0.006 0.000 0.828 168 P CB 0.372 32.069 31.700 -0.005 0.000 0.783 169 K N -0.602 119.796 120.400 -0.004 0.000 2.025 169 K HA -0.042 4.277 4.320 -0.001 0.000 0.207 169 K C 2.324 178.922 176.600 -0.003 0.000 1.049 169 K CA 1.561 57.846 56.287 -0.003 0.000 0.933 169 K CB -1.113 31.385 32.500 -0.003 0.000 0.714 169 K HN 0.042 nan 8.250 nan 0.000 0.438 170 T N 1.254 115.806 114.554 -0.004 0.000 2.759 170 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 170 T C 2.011 176.709 174.700 -0.004 0.000 1.042 170 T CA 1.198 63.296 62.100 -0.004 0.000 1.140 170 T CB -0.161 68.704 68.868 -0.004 0.000 0.864 170 T HN -0.032 nan 8.240 nan 0.000 0.455 171 V N 1.296 121.207 119.914 -0.005 0.000 2.307 171 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 171 V C 2.414 178.506 176.094 -0.004 0.000 1.045 171 V CA 1.504 63.800 62.300 -0.005 0.000 1.024 171 V CB -0.637 31.182 31.823 -0.007 0.000 0.651 171 V HN 0.525 nan 8.190 nan 0.000 0.449 172 E N 0.754 120.952 120.200 -0.003 0.000 2.086 172 E HA -0.336 4.013 4.350 -0.001 0.000 0.205 172 E C 2.205 178.805 176.600 -0.002 0.000 1.027 172 E CA 2.161 58.559 56.400 -0.002 0.000 0.830 172 E CB -0.218 29.480 29.700 -0.002 0.000 0.751 172 E HN 0.904 nan 8.360 nan 0.000 0.456 173 E N 0.471 120.670 120.200 -0.002 0.000 2.158 173 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 173 E C 2.146 178.746 176.600 -0.001 0.000 0.982 173 E CA 0.977 57.376 56.400 -0.001 0.000 0.823 173 E CB -0.134 29.565 29.700 -0.001 0.000 0.766 173 E HN 0.044 nan 8.360 nan 0.000 0.468 174 V N 2.147 122.060 119.914 -0.001 0.000 2.515 174 V HA -0.219 3.900 4.120 -0.001 0.000 0.250 174 V C 1.643 177.737 176.094 0.000 0.000 1.058 174 V CA 2.044 64.344 62.300 -0.001 0.000 1.064 174 V CB -0.628 31.194 31.823 -0.002 0.000 0.675 174 V HN 0.197 nan 8.190 nan 0.000 0.461 175 D N 0.952 121.352 120.400 -0.000 0.000 2.133 175 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 175 D C 2.203 178.505 176.300 0.003 0.000 0.997 175 D CA 1.747 55.747 54.000 0.001 0.000 0.840 175 D CB -0.650 40.150 40.800 -0.000 0.000 0.947 175 D HN 0.440 nan 8.370 nan 0.000 0.452 176 G N 0.354 109.156 108.800 0.002 0.000 2.484 176 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.215 176 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.215 176 G C 1.507 176.409 174.900 0.003 0.000 1.219 176 G CA 0.798 45.899 45.100 0.003 0.000 0.791 176 G HN 0.258 nan 8.290 nan 0.000 0.550 177 K N -0.341 120.060 120.400 0.002 0.000 2.519 177 K HA 0.142 4.462 4.320 -0.001 0.000 0.196 177 K C 2.054 178.655 176.600 0.002 0.000 1.041 177 K CA 0.281 56.569 56.287 0.001 0.000 0.954 177 K CB -0.108 32.392 32.500 -0.001 0.000 0.774 177 K HN 0.333 nan 8.250 nan 0.000 0.480 178 L N -0.470 120.756 121.223 0.005 0.000 2.416 178 L HA 0.021 4.361 4.340 -0.001 0.000 0.188 178 L C 1.332 178.211 176.870 0.014 0.000 1.145 178 L CA 0.389 55.235 54.840 0.009 0.000 0.826 178 L CB -0.077 41.988 42.059 0.010 0.000 1.064 178 L HN -0.073 nan 8.230 nan 0.000 0.490 179 K N 0.620 121.028 120.400 0.014 0.000 2.664 179 K HA -0.047 4.272 4.320 -0.001 0.000 0.193 179 K C 0.416 177.025 176.600 0.015 0.000 1.028 179 K CA 0.472 56.769 56.287 0.017 0.000 1.005 179 K CB -0.261 32.248 32.500 0.015 0.000 0.815 179 K HN 0.242 nan 8.250 nan 0.000 0.496 180 S N 0.177 115.884 115.700 0.012 0.000 2.272 180 S HA 0.349 4.819 4.470 -0.001 0.000 0.207 180 S C -0.261 174.344 174.600 0.009 0.000 1.336 180 S CA -0.884 57.322 58.200 0.010 0.000 1.259 180 S CB -0.003 63.201 63.200 0.006 0.000 1.130 180 S HN 0.038 nan 8.310 nan 0.000 0.444 181 L N 0.759 121.989 121.223 0.013 0.000 2.303 181 L HA 0.674 5.013 4.340 -0.001 0.000 0.266 181 L C -2.180 174.698 176.870 0.014 0.000 1.011 181 L CA -2.785 52.061 54.840 0.011 0.000 0.818 181 L CB 1.215 43.282 42.059 0.013 0.000 1.326 181 L HN 0.181 nan 8.230 nan 0.000 0.435 182 P HA -0.023 nan 4.420 nan 0.000 0.270 182 P C -0.016 177.300 177.300 0.025 0.000 1.216 182 P CA -0.161 62.946 63.100 0.012 0.000 0.788 182 P CB 0.389 32.090 31.700 0.002 0.000 0.883 183 K N 1.189 121.604 120.400 0.025 0.000 2.001 183 K HA -0.290 4.029 4.320 -0.001 0.000 0.214 183 K C 1.735 178.367 176.600 0.053 0.000 1.050 183 K CA 1.821 58.128 56.287 0.033 0.000 0.934 183 K CB -0.585 31.931 32.500 0.025 0.000 0.718 183 K HN 0.292 nan 8.250 nan 0.000 0.443 184 E N 1.128 121.362 120.200 0.057 0.000 2.153 184 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 184 E C 1.798 178.493 176.600 0.157 0.000 0.988 184 E CA 0.959 57.419 56.400 0.099 0.000 0.811 184 E CB -0.083 29.664 29.700 0.077 0.000 0.746 184 E HN 0.317 nan 8.360 nan 0.000 0.466 185 L N 0.693 121.967 121.223 0.086 0.000 2.240 185 L HA 0.076 4.416 4.340 -0.001 0.000 0.211 185 L C 2.263 179.226 176.870 0.154 0.000 1.106 185 L CA 1.197 56.081 54.840 0.075 0.000 0.793 185 L CB -0.533 41.517 42.059 -0.014 0.000 0.927 185 L HN 0.084 nan 8.230 nan 0.000 0.446 186 K N 0.040 120.511 120.400 0.118 0.000 2.211 186 K HA -0.178 4.141 4.320 -0.001 0.000 0.204 186 K C 2.151 178.839 176.600 0.147 0.000 1.047 186 K CA 1.029 57.383 56.287 0.111 0.000 0.935 186 K CB 0.116 32.662 32.500 0.077 0.000 0.728 186 K HN 0.306 nan 8.250 nan 0.000 0.452 187 R N -0.496 120.110 120.500 0.176 0.000 2.073 187 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 187 R C 2.044 178.401 176.300 0.095 0.000 1.134 187 R CA 1.566 57.727 56.100 0.101 0.000 0.952 187 R CB -0.645 29.671 30.300 0.026 0.000 0.850 187 R HN 0.285 nan 8.270 nan 0.000 0.433 188 Y N 0.764 121.086 120.300 0.038 0.000 2.639 188 Y HA -0.080 4.469 4.550 -0.000 0.000 0.297 188 Y C 1.935 177.859 175.900 0.040 0.000 1.151 188 Y CA 0.195 58.316 58.100 0.036 0.000 1.335 188 Y CB -0.290 38.183 38.460 0.023 0.000 0.994 188 Y HN 0.055 nan 8.280 nan 0.000 0.548 189 L N -1.248 120.090 121.223 0.191 0.000 2.162 189 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 189 L C 2.386 179.308 176.870 0.087 0.000 1.086 189 L CA 1.744 56.654 54.840 0.116 0.000 0.778 189 L CB -0.797 41.318 42.059 0.095 0.000 0.928 189 L HN 0.247 nan 8.230 nan 0.000 0.446 190 H N -0.155 118.931 119.070 0.026 0.000 2.326 190 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 190 H C 2.258 177.583 175.328 -0.006 0.000 1.081 190 H CA 2.279 58.330 56.048 0.005 0.000 1.334 190 H CB 0.206 29.963 29.762 -0.008 0.000 1.385 190 H HN 0.364 nan 8.280 nan 0.000 0.504 191 I N 0.600 121.245 120.570 0.125 0.000 2.286 191 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 191 I C 2.884 179.018 176.117 0.027 0.000 1.115 191 I CA 0.899 62.228 61.300 0.049 0.000 1.392 191 I CB -0.370 37.620 38.000 -0.017 0.000 1.065 191 I HN 0.212 nan 8.210 nan 0.000 0.418 192 A N 1.146 123.990 122.820 0.040 0.000 1.908 192 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 192 A C 2.404 179.982 177.584 -0.010 0.000 1.181 192 A CA 1.605 53.658 52.037 0.026 0.000 0.627 192 A CB -0.522 18.502 19.000 0.039 0.000 0.818 192 A HN 0.340 nan 8.150 nan 0.000 0.445 193 R N -0.558 119.915 120.500 -0.046 0.000 2.066 193 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 193 R C 2.151 178.406 176.300 -0.074 0.000 1.131 193 R CA 1.352 57.399 56.100 -0.088 0.000 0.955 193 R CB -0.383 29.809 30.300 -0.179 0.000 0.851 193 R HN 0.626 nan 8.270 nan 0.000 0.432 194 E N -0.051 120.110 120.200 -0.066 0.000 2.160 194 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 194 E C 1.916 178.513 176.600 -0.006 0.000 0.991 194 E CA 1.172 57.562 56.400 -0.017 0.000 0.810 194 E CB -0.104 29.615 29.700 0.031 0.000 0.742 194 E HN 0.508 nan 8.360 nan 0.000 0.466 195 G N 0.259 109.051 108.800 -0.013 0.000 2.712 195 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.212 195 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.212 195 G C 1.412 176.304 174.900 -0.013 0.000 1.142 195 G CA 0.191 45.282 45.100 -0.015 0.000 0.789 195 G HN 0.080 nan 8.290 nan 0.000 0.535 196 E N 0.294 120.483 120.200 -0.019 0.000 2.201 196 E HA 0.324 4.673 4.350 -0.001 0.000 0.193 196 E C 2.621 179.196 176.600 -0.042 0.000 0.957 196 E CA 0.785 57.169 56.400 -0.028 0.000 0.858 196 E CB -0.137 29.544 29.700 -0.032 0.000 0.816 196 E HN 0.165 nan 8.360 nan 0.000 0.475 197 A N 0.966 123.766 122.820 -0.033 0.000 1.902 197 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 197 A C 2.379 179.989 177.584 0.043 0.000 1.181 197 A CA 1.889 53.905 52.037 -0.035 0.000 0.623 197 A CB -0.957 18.063 19.000 0.034 0.000 0.818 197 A HN 0.314 nan 8.150 nan 0.000 0.443 198 A N 0.027 122.896 122.820 0.082 0.000 1.873 198 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 198 A C 2.274 179.873 177.584 0.024 0.000 1.193 198 A CA 2.026 54.115 52.037 0.086 0.000 0.629 198 A CB -0.620 18.393 19.000 0.022 0.000 0.826 198 A HN 0.578 nan 8.150 nan 0.000 0.447 199 R N -0.807 119.684 120.500 -0.015 0.000 2.127 199 R HA -0.248 4.091 4.340 -0.001 0.000 0.238 199 R C 2.285 178.551 176.300 -0.057 0.000 1.134 199 R CA 2.056 58.134 56.100 -0.036 0.000 0.975 199 R CB -0.226 30.061 30.300 -0.023 0.000 0.865 199 R HN 0.587 nan 8.270 nan 0.000 0.447 200 Q N -0.172 119.571 119.800 -0.094 0.000 2.049 200 Q HA -0.131 4.208 4.340 -0.001 0.000 0.198 200 Q C 1.551 177.458 176.000 -0.155 0.000 0.971 200 Q CA 2.057 57.770 55.803 -0.150 0.000 0.833 200 Q CB -0.206 28.392 28.738 -0.233 0.000 0.896 200 Q HN 0.610 nan 8.270 nan 0.000 0.434 201 H N -0.780 118.265 119.070 -0.043 0.000 2.387 201 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 201 H C 1.592 176.877 175.328 -0.071 0.000 1.090 201 H CA 1.269 57.289 56.048 -0.047 0.000 1.332 201 H CB 0.053 29.788 29.762 -0.044 0.000 1.386 201 H HN 0.210 nan 8.280 nan 0.000 0.516 202 L N 0.355 121.579 121.223 0.001 0.000 2.201 202 L HA -0.076 4.264 4.340 -0.001 0.000 0.212 202 L C 1.786 178.582 176.870 -0.124 0.000 1.105 202 L CA 1.280 56.035 54.840 -0.141 0.000 0.775 202 L CB -0.282 41.629 42.059 -0.248 0.000 0.913 202 L HN 0.304 nan 8.230 nan 0.000 0.440 203 I N -1.100 119.439 120.570 -0.053 0.000 2.296 203 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 203 I C 2.273 178.404 176.117 0.023 0.000 1.087 203 I CA 0.814 62.114 61.300 -0.000 0.000 1.393 203 I CB -0.255 37.744 38.000 -0.002 0.000 1.093 203 I HN 0.212 nan 8.210 nan 0.000 0.421 204 E N 1.202 121.407 120.200 0.008 0.000 2.114 204 E HA -0.299 4.051 4.350 -0.001 0.000 0.199 204 E C 2.269 178.885 176.600 0.027 0.000 1.008 204 E CA 1.550 57.961 56.400 0.019 0.000 0.810 204 E CB -0.299 29.408 29.700 0.011 0.000 0.739 204 E HN 0.531 nan 8.360 nan 0.000 0.456 205 A N 1.661 124.500 122.820 0.031 0.000 1.940 205 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 205 A C 1.627 179.241 177.584 0.049 0.000 1.176 205 A CA 1.274 53.329 52.037 0.031 0.000 0.631 205 A CB -0.296 18.715 19.000 0.018 0.000 0.814 205 A HN 0.200 nan 8.150 nan 0.000 0.446 206 N N -0.244 118.503 118.700 0.078 0.000 2.279 206 N HA 0.232 4.971 4.740 -0.001 0.000 0.226 206 N C 0.819 176.385 175.510 0.094 0.000 1.126 206 N CA -0.042 53.081 53.050 0.121 0.000 0.846 206 N CB 0.356 38.992 38.487 0.249 0.000 1.050 206 N HN 0.421 nan 8.380 nan 0.000 0.502 207 L N 0.256 121.518 121.223 0.064 0.000 2.156 207 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 207 L C 2.640 179.535 176.870 0.042 0.000 1.095 207 L CA 0.918 55.797 54.840 0.065 0.000 0.770 207 L CB -0.148 41.940 42.059 0.048 0.000 0.914 207 L HN 0.134 nan 8.230 nan 0.000 0.439 208 R N 0.573 121.085 120.500 0.019 0.000 2.075 208 R HA -0.153 4.187 4.340 -0.001 0.000 0.226 208 R C 2.301 178.629 176.300 0.047 0.000 1.114 208 R CA 0.878 56.990 56.100 0.020 0.000 0.972 208 R CB -0.223 30.081 30.300 0.006 0.000 0.869 208 R HN 0.159 nan 8.270 nan 0.000 0.437 209 L N 0.692 121.947 121.223 0.053 0.000 2.197 209 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 209 L C 1.650 178.556 176.870 0.060 0.000 1.095 209 L CA 1.562 56.437 54.840 0.059 0.000 0.764 209 L CB -0.092 42.008 42.059 0.067 0.000 0.897 209 L HN 0.066 nan 8.230 nan 0.000 0.436 210 V N -2.086 117.862 119.914 0.057 0.000 2.446 210 V HA -0.135 3.984 4.120 -0.001 0.000 0.244 210 V C 2.376 178.492 176.094 0.036 0.000 1.039 210 V CA 1.199 63.524 62.300 0.042 0.000 1.045 210 V CB 0.027 31.874 31.823 0.040 0.000 0.681 210 V HN 0.265 nan 8.190 nan 0.000 0.459 211 V N 1.240 121.184 119.914 0.049 0.000 2.469 211 V HA -0.244 3.875 4.120 -0.001 0.000 0.251 211 V C 2.778 178.967 176.094 0.158 0.000 1.064 211 V CA 2.393 64.729 62.300 0.060 0.000 1.066 211 V CB -0.669 31.219 31.823 0.108 0.000 0.667 211 V HN 0.767 nan 8.190 nan 0.000 0.461 212 S N 0.100 115.878 115.700 0.130 0.000 2.357 212 S HA -0.122 4.347 4.470 -0.001 0.000 0.221 212 S C 1.971 176.664 174.600 0.154 0.000 1.031 212 S CA 1.523 59.806 58.200 0.139 0.000 0.982 212 S CB -0.552 62.704 63.200 0.094 0.000 0.853 212 S HN 0.527 nan 8.310 nan 0.000 0.458 213 I N 2.533 123.185 120.570 0.137 0.000 2.179 213 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 213 I C 3.126 179.417 176.117 0.290 0.000 1.088 213 I CA 1.262 62.672 61.300 0.183 0.000 1.357 213 I CB -0.808 37.267 38.000 0.126 0.000 1.051 213 I HN 0.457 nan 8.210 nan 0.000 0.409 214 A N 0.633 123.571 122.820 0.197 0.000 2.019 214 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 214 A C 2.224 180.048 177.584 0.400 0.000 1.164 214 A CA 1.400 53.569 52.037 0.221 0.000 0.644 214 A CB -0.490 18.492 19.000 -0.030 0.000 0.805 214 A HN 0.329 nan 8.150 nan 0.000 0.449 215 K N -0.418 120.234 120.400 0.419 0.000 2.442 215 K HA -0.085 4.234 4.320 -0.001 0.000 0.198 215 K C 0.752 177.462 176.600 0.184 0.000 1.044 215 K CA 1.135 57.647 56.287 0.374 0.000 0.948 215 K CB -0.049 32.603 32.500 0.253 0.000 0.762 215 K HN 0.456 nan 8.250 nan 0.000 0.472 216 K N -0.837 119.663 120.400 0.167 0.000 2.399 216 K HA 0.080 4.400 4.320 -0.001 0.000 0.204 216 K C -0.128 176.290 176.600 -0.303 0.000 1.023 216 K CA 0.056 56.300 56.287 -0.072 0.000 1.127 216 K CB 0.634 33.042 32.500 -0.154 0.000 0.856 216 K HN 0.087 nan 8.250 nan 0.000 0.514 217 Y N 0.248 120.588 120.300 0.067 0.000 2.610 217 Y HA 0.025 4.575 4.550 -0.001 0.000 0.254 217 Y C 0.873 176.809 175.900 0.061 0.000 1.110 217 Y CA -0.698 57.430 58.100 0.046 0.000 1.238 217 Y CB 0.556 39.034 38.460 0.029 0.000 1.322 217 Y HN -0.045 nan 8.280 nan 0.000 0.547 218 T N -2.117 112.551 114.554 0.190 0.000 2.734 218 T HA 0.348 4.697 4.350 -0.001 0.000 0.314 218 T C 1.588 176.333 174.700 0.075 0.000 1.057 218 T CA 0.434 62.620 62.100 0.144 0.000 1.047 218 T CB 0.881 69.813 68.868 0.107 0.000 0.991 218 T HN 0.699 nan 8.240 nan 0.000 0.540 219 G N 0.932 109.768 108.800 0.059 0.000 2.203 219 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.263 219 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.263 219 G C 0.568 175.490 174.900 0.037 0.000 1.012 219 G CA 0.442 45.563 45.100 0.034 0.000 0.749 219 G HN 0.846 nan 8.290 nan 0.000 0.512 220 R N -0.720 119.814 120.500 0.057 0.000 2.613 220 R HA 0.432 4.772 4.340 -0.001 0.000 0.361 220 R C 1.794 178.122 176.300 0.046 0.000 1.072 220 R CA 0.561 56.693 56.100 0.054 0.000 1.089 220 R CB 0.414 30.762 30.300 0.081 0.000 1.343 220 R HN 1.112 nan 8.270 nan 0.000 0.571 221 G N 0.746 109.570 108.800 0.041 0.000 2.308 221 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.221 221 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.221 221 G C 0.041 174.962 174.900 0.035 0.000 1.032 221 G CA -0.570 44.549 45.100 0.031 0.000 0.623 221 G HN 0.169 nan 8.290 nan 0.000 0.506 222 L N 2.692 123.943 121.223 0.046 0.000 2.289 222 L HA 0.561 4.900 4.340 -0.001 0.000 0.285 222 L C 1.341 178.255 176.870 0.073 0.000 1.049 222 L CA -0.144 54.724 54.840 0.046 0.000 0.804 222 L CB 1.645 43.724 42.059 0.034 0.000 1.195 222 L HN 0.512 nan 8.230 nan 0.000 0.428 223 S N 2.267 118.008 115.700 0.068 0.000 2.584 223 S HA 0.044 4.513 4.470 -0.001 0.000 0.270 223 S C 1.132 175.829 174.600 0.163 0.000 1.346 223 S CA -0.314 57.950 58.200 0.105 0.000 1.018 223 S CB 0.562 63.809 63.200 0.077 0.000 0.899 223 S HN 0.594 nan 8.310 nan 0.000 0.542 224 F N 1.168 121.131 119.950 0.022 0.000 2.063 224 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 224 F C 2.111 177.924 175.800 0.021 0.000 1.109 224 F CA 1.802 59.821 58.000 0.032 0.000 1.212 224 F CB -0.249 38.774 39.000 0.039 0.000 0.973 224 F HN 0.618 nan 8.300 nan 0.000 0.480 225 L N 0.870 122.117 121.223 0.040 0.000 1.989 225 L HA -0.293 4.047 4.340 -0.001 0.000 0.211 225 L C 1.932 178.735 176.870 -0.112 0.000 1.071 225 L CA 2.169 56.959 54.840 -0.083 0.000 0.749 225 L CB -1.136 40.906 42.059 -0.027 0.000 0.890 225 L HN 0.096 nan 8.230 nan 0.000 0.431 226 D N -0.611 119.757 120.400 -0.053 0.000 2.182 226 D HA -0.207 4.433 4.640 -0.001 0.000 0.201 226 D C 2.320 178.571 176.300 -0.082 0.000 0.986 226 D CA 1.570 55.536 54.000 -0.057 0.000 0.847 226 D CB -0.155 40.632 40.800 -0.023 0.000 0.942 226 D HN 0.400 nan 8.370 nan 0.000 0.467 227 L N 0.276 121.446 121.223 -0.088 0.000 2.072 227 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 227 L C 2.549 179.319 176.870 -0.167 0.000 1.079 227 L CA 0.529 55.303 54.840 -0.110 0.000 0.752 227 L CB -0.213 41.815 42.059 -0.053 0.000 0.906 227 L HN -0.023 nan 8.230 nan 0.000 0.436 228 I N -0.405 120.020 120.570 -0.242 0.000 2.264 228 I HA -0.333 3.837 4.170 -0.001 0.000 0.248 228 I C 2.554 178.572 176.117 -0.166 0.000 1.111 228 I CA 1.396 62.557 61.300 -0.232 0.000 1.382 228 I CB -0.292 37.528 38.000 -0.300 0.000 1.060 228 I HN 0.402 nan 8.210 nan 0.000 0.418 229 Q N 0.140 119.844 119.800 -0.159 0.000 2.167 229 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 229 Q C 2.008 177.948 176.000 -0.100 0.000 0.970 229 Q CA 0.962 56.687 55.803 -0.130 0.000 0.855 229 Q CB 0.015 28.683 28.738 -0.117 0.000 0.911 229 Q HN 0.488 nan 8.270 nan 0.000 0.438 230 E N 0.011 120.149 120.200 -0.103 0.000 2.122 230 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 230 E C 2.054 178.597 176.600 -0.096 0.000 0.977 230 E CA 0.975 57.318 56.400 -0.095 0.000 0.820 230 E CB -0.214 29.421 29.700 -0.109 0.000 0.770 230 E HN 0.422 nan 8.360 nan 0.000 0.462 231 G N 2.199 110.935 108.800 -0.108 0.000 2.421 231 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.216 231 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.216 231 G C 1.526 176.398 174.900 -0.046 0.000 1.171 231 G CA 0.632 45.680 45.100 -0.087 0.000 0.775 231 G HN 0.171 nan 8.290 nan 0.000 0.543 232 N N 0.734 119.406 118.700 -0.045 0.000 2.104 232 N HA -0.111 4.628 4.740 -0.001 0.000 0.190 232 N C 2.406 177.903 175.510 -0.022 0.000 1.024 232 N CA 1.254 54.291 53.050 -0.021 0.000 0.853 232 N CB -0.413 38.052 38.487 -0.036 0.000 1.008 232 N HN 0.502 nan 8.380 nan 0.000 0.424 233 Q N -0.432 119.345 119.800 -0.038 0.000 2.167 233 Q HA 0.015 4.354 4.340 -0.001 0.000 0.202 233 Q C 2.122 178.105 176.000 -0.028 0.000 0.970 233 Q CA 1.204 56.986 55.803 -0.035 0.000 0.855 233 Q CB -0.241 28.474 28.738 -0.038 0.000 0.911 233 Q HN 0.416 nan 8.270 nan 0.000 0.438 234 G N 1.011 109.803 108.800 -0.014 0.000 2.422 234 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 234 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 234 G C 1.361 176.272 174.900 0.018 0.000 1.140 234 G CA 0.481 45.600 45.100 0.032 0.000 0.775 234 G HN 0.256 nan 8.290 nan 0.000 0.545 235 L N 0.667 121.896 121.223 0.011 0.000 2.109 235 L HA 0.117 4.457 4.340 -0.001 0.000 0.207 235 L C 2.491 179.375 176.870 0.023 0.000 1.086 235 L CA 1.074 55.938 54.840 0.040 0.000 0.760 235 L CB -0.283 41.820 42.059 0.073 0.000 0.910 235 L HN 0.061 nan 8.230 nan 0.000 0.437 236 I N -0.126 120.435 120.570 -0.014 0.000 2.142 236 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 236 I C 2.656 178.709 176.117 -0.107 0.000 1.078 236 I CA 1.383 62.663 61.300 -0.033 0.000 1.343 236 I CB -1.188 36.790 38.000 -0.036 0.000 1.046 236 I HN 0.348 nan 8.210 nan 0.000 0.405 237 R N 0.495 120.874 120.500 -0.202 0.000 2.170 237 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 237 R C 2.287 178.170 176.300 -0.695 0.000 1.145 237 R CA 1.471 57.307 56.100 -0.439 0.000 0.984 237 R CB -0.282 29.692 30.300 -0.543 0.000 0.869 237 R HN 0.418 nan 8.270 nan 0.000 0.455 238 A N 0.462 122.951 122.820 -0.552 0.000 1.854 238 A HA -0.100 4.219 4.320 -0.001 0.000 0.214 238 A C 2.215 179.866 177.584 0.113 0.000 1.192 238 A CA 1.247 52.983 52.037 -0.502 0.000 0.611 238 A CB -0.801 18.022 19.000 -0.294 0.000 0.832 238 A HN 0.213 nan 8.150 nan 0.000 0.442 239 V N 0.420 120.482 119.914 0.246 0.000 2.568 239 V HA -0.276 3.844 4.120 -0.001 0.000 0.253 239 V C 2.044 178.289 176.094 0.252 0.000 1.072 239 V CA 2.885 65.386 62.300 0.334 0.000 1.084 239 V CB -0.625 31.288 31.823 0.149 0.000 0.676 239 V HN 0.706 nan 8.190 nan 0.000 0.469 240 E N -0.336 119.931 120.200 0.112 0.000 2.051 240 E HA -0.114 4.235 4.350 -0.001 0.000 0.189 240 E C 2.059 178.740 176.600 0.135 0.000 0.979 240 E CA 1.045 57.495 56.400 0.082 0.000 0.803 240 E CB -0.140 29.554 29.700 -0.011 0.000 0.761 240 E HN 0.535 nan 8.360 nan 0.000 0.451 241 K N 0.308 120.779 120.400 0.119 0.000 2.487 241 K HA 0.029 4.349 4.320 -0.001 0.000 0.192 241 K C 0.059 176.896 176.600 0.396 0.000 1.027 241 K CA -0.187 56.229 56.287 0.216 0.000 1.054 241 K CB 0.051 32.660 32.500 0.180 0.000 0.824 241 K HN -0.014 nan 8.250 nan 0.000 0.510 242 F N 3.512 123.656 119.950 0.322 0.000 2.443 242 F HA 0.003 4.530 4.527 -0.001 0.000 0.353 242 F C 0.334 176.217 175.800 0.138 0.000 1.101 242 F CA -1.044 57.113 58.000 0.262 0.000 1.226 242 F CB 0.613 39.907 39.000 0.491 0.000 1.140 242 F HN -0.005 nan 8.300 nan 0.000 0.557 243 E N 6.874 126.596 120.200 -0.797 0.000 2.028 243 E HA 0.022 4.372 4.350 -0.001 0.000 0.266 243 E C 0.089 176.104 176.600 -0.974 0.000 0.962 243 E CA -0.436 55.555 56.400 -0.683 0.000 0.784 243 E CB -0.053 29.363 29.700 -0.473 0.000 1.114 243 E HN 0.891 nan 8.360 nan 0.000 0.414 244 Y N 1.966 121.919 120.300 -0.579 0.000 2.403 244 Y HA -0.041 4.508 4.550 -0.001 0.000 0.291 244 Y C 1.236 177.036 175.900 -0.168 0.000 1.143 244 Y CA 0.618 58.554 58.100 -0.274 0.000 1.257 244 Y CB -0.027 38.427 38.460 -0.010 0.000 0.984 244 Y HN 0.058 nan 8.280 nan 0.000 0.550 245 K N 1.608 121.500 120.400 -0.847 0.000 2.632 245 K HA 0.031 4.351 4.320 -0.001 0.000 0.196 245 K C -0.045 176.379 176.600 -0.294 0.000 1.023 245 K CA 0.280 56.190 56.287 -0.628 0.000 1.098 245 K CB -0.260 31.833 32.500 -0.679 0.000 0.862 245 K HN 0.479 nan 8.250 nan 0.000 0.504 246 R N -1.356 119.014 120.500 -0.215 0.000 2.725 246 R HA 0.259 4.598 4.340 -0.001 0.000 0.277 246 R C -0.046 176.285 176.300 0.051 0.000 0.987 246 R CA -0.432 55.614 56.100 -0.089 0.000 0.901 246 R CB 1.401 31.633 30.300 -0.113 0.000 1.207 246 R HN 0.019 nan 8.270 nan 0.000 0.463 247 G N 3.043 111.894 108.800 0.084 0.000 3.263 247 G HA2 0.087 4.046 3.960 -0.001 0.000 0.246 247 G HA3 0.087 4.046 3.960 -0.001 0.000 0.246 247 G C -0.855 174.201 174.900 0.261 0.000 0.982 247 G CA 0.091 45.279 45.100 0.148 0.000 1.897 247 G HN 0.371 nan 8.290 nan 0.000 0.624 248 F N 1.165 121.210 119.950 0.158 0.000 2.538 248 F HA 0.739 5.265 4.527 -0.001 0.000 0.325 248 F C 0.242 176.239 175.800 0.328 0.000 1.066 248 F CA -1.628 56.497 58.000 0.209 0.000 0.946 248 F CB 1.750 40.857 39.000 0.178 0.000 1.199 248 F HN 0.207 nan 8.300 nan 0.000 0.473 249 A N 4.685 127.018 122.820 -0.812 0.000 2.371 249 A HA 0.262 4.582 4.320 -0.001 0.000 0.257 249 A C 0.212 177.527 177.584 -0.448 0.000 1.089 249 A CA -0.316 51.436 52.037 -0.475 0.000 0.794 249 A CB -0.145 18.592 19.000 -0.439 0.000 1.029 249 A HN 0.984 nan 8.150 nan 0.000 0.488 250 F N 2.470 122.246 119.950 -0.291 0.000 2.187 250 F HA -0.115 4.411 4.527 -0.001 0.000 0.295 250 F C 2.552 178.265 175.800 -0.144 0.000 1.091 250 F CA 2.258 60.031 58.000 -0.379 0.000 1.308 250 F CB -0.174 38.592 39.000 -0.389 0.000 1.030 250 F HN 0.588 nan 8.300 nan 0.000 0.487 251 S N -0.858 114.802 115.700 -0.068 0.000 2.383 251 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 251 S C 1.882 176.409 174.600 -0.122 0.000 1.030 251 S CA 1.828 59.981 58.200 -0.078 0.000 1.002 251 S CB -1.326 61.882 63.200 0.012 0.000 0.829 251 S HN 0.468 nan 8.310 nan 0.000 0.467 252 T N 0.884 115.363 114.554 -0.124 0.000 2.732 252 T HA -0.008 4.341 4.350 -0.001 0.000 0.261 252 T C 1.469 176.334 174.700 0.274 0.000 1.040 252 T CA 1.285 63.416 62.100 0.052 0.000 1.145 252 T CB -0.704 68.168 68.868 0.007 0.000 0.866 252 T HN 0.477 nan 8.240 nan 0.000 0.427 253 Y N 2.675 123.145 120.300 0.283 0.000 2.030 253 Y HA -0.184 4.366 4.550 -0.001 0.000 0.274 253 Y C 2.671 178.667 175.900 0.160 0.000 1.153 253 Y CA 1.156 59.476 58.100 0.368 0.000 1.115 253 Y CB -1.248 37.470 38.460 0.430 0.000 0.969 253 Y HN 0.183 nan 8.280 nan 0.000 0.488 254 A N -0.517 122.086 122.820 -0.361 0.000 1.915 254 A HA -0.328 3.992 4.320 -0.001 0.000 0.220 254 A C 2.283 179.811 177.584 -0.092 0.000 1.198 254 A CA 2.945 54.717 52.037 -0.442 0.000 0.647 254 A CB -1.590 16.885 19.000 -0.875 0.000 0.825 254 A HN 0.604 nan 8.150 nan 0.000 0.456 255 T N -1.853 112.680 114.554 -0.036 0.000 2.653 255 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 255 T C 1.390 176.131 174.700 0.067 0.000 1.035 255 T CA 1.825 63.947 62.100 0.037 0.000 1.154 255 T CB -0.412 68.500 68.868 0.072 0.000 0.862 255 T HN 0.741 nan 8.240 nan 0.000 0.441 256 W N 0.326 121.575 121.300 -0.085 0.000 2.317 256 W HA -0.194 4.465 4.660 -0.001 0.000 0.318 256 W C 1.873 178.262 176.519 -0.217 0.000 1.227 256 W CA 1.174 58.417 57.345 -0.169 0.000 1.269 256 W CB -0.715 28.592 29.460 -0.254 0.000 1.155 256 W HN 0.321 nan 8.180 nan 0.000 0.484 257 W N 0.217 121.500 121.300 -0.029 0.000 2.335 257 W HA -0.197 4.462 4.660 -0.001 0.000 0.311 257 W C 2.403 178.762 176.519 -0.268 0.000 1.213 257 W CA 1.874 59.105 57.345 -0.188 0.000 1.274 257 W CB -1.010 28.369 29.460 -0.135 0.000 1.148 257 W HN -0.178 nan 8.180 nan 0.000 0.498 258 I N -0.191 120.404 120.570 0.042 0.000 2.194 258 I HA -0.349 3.821 4.170 -0.001 0.000 0.246 258 I C 2.505 178.517 176.117 -0.175 0.000 1.093 258 I CA 1.486 62.757 61.300 -0.050 0.000 1.355 258 I CB -0.659 37.326 38.000 -0.025 0.000 1.046 258 I HN -0.066 nan 8.210 nan 0.000 0.413 259 R N 1.581 121.948 120.500 -0.221 0.000 2.109 259 R HA -0.253 4.086 4.340 -0.001 0.000 0.227 259 R C 2.296 178.340 176.300 -0.426 0.000 1.132 259 R CA 2.282 58.204 56.100 -0.297 0.000 0.907 259 R CB -0.484 29.663 30.300 -0.256 0.000 0.825 259 R HN 0.451 nan 8.270 nan 0.000 0.432 260 Q N -0.273 119.163 119.800 -0.606 0.000 2.437 260 Q HA 0.066 4.405 4.340 -0.001 0.000 0.210 260 Q C 1.546 177.314 176.000 -0.386 0.000 0.972 260 Q CA 1.476 56.934 55.803 -0.575 0.000 0.903 260 Q CB -0.305 27.886 28.738 -0.911 0.000 0.967 260 Q HN 0.423 nan 8.270 nan 0.000 0.486 261 A N 0.942 123.578 122.820 -0.307 0.000 1.898 261 A HA 0.034 4.353 4.320 -0.001 0.000 0.214 261 A C 2.098 179.562 177.584 -0.201 0.000 1.183 261 A CA 0.978 52.912 52.037 -0.171 0.000 0.622 261 A CB -0.457 18.497 19.000 -0.077 0.000 0.824 261 A HN 0.381 nan 8.150 nan 0.000 0.444 262 I N 1.106 121.500 120.570 -0.293 0.000 2.142 262 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 262 I C 2.014 177.928 176.117 -0.339 0.000 1.078 262 I CA 1.792 62.873 61.300 -0.365 0.000 1.343 262 I CB -0.526 37.096 38.000 -0.629 0.000 1.046 262 I HN 0.574 nan 8.210 nan 0.000 0.405 263 N N 0.745 119.218 118.700 -0.377 0.000 2.521 263 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 263 N C 1.634 177.067 175.510 -0.128 0.000 1.146 263 N CA 0.555 53.487 53.050 -0.197 0.000 0.893 263 N CB -0.347 38.082 38.487 -0.096 0.000 0.975 263 N HN 0.214 nan 8.380 nan 0.000 0.451 264 R N 0.185 120.596 120.500 -0.149 0.000 2.173 264 R HA 0.267 4.607 4.340 -0.001 0.000 0.208 264 R C 1.402 177.657 176.300 -0.075 0.000 1.035 264 R CA 0.849 56.889 56.100 -0.100 0.000 1.004 264 R CB -0.248 29.990 30.300 -0.103 0.000 0.917 264 R HN 0.321 nan 8.270 nan 0.000 0.462 265 A N 1.500 124.265 122.820 -0.091 0.000 1.970 265 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 265 A C 1.976 179.531 177.584 -0.048 0.000 1.170 265 A CA 0.919 52.915 52.037 -0.068 0.000 0.645 265 A CB -0.317 18.634 19.000 -0.082 0.000 0.816 265 A HN 0.451 nan 8.150 nan 0.000 0.447 266 I N -4.508 116.032 120.570 -0.049 0.000 3.793 266 I HA 0.403 4.573 4.170 -0.001 0.000 0.315 266 I C 1.407 177.519 176.117 -0.008 0.000 1.275 266 I CA 0.783 62.074 61.300 -0.015 0.000 1.214 266 I CB 0.224 38.232 38.000 0.014 0.000 1.018 266 I HN 0.121 nan 8.210 nan 0.000 0.439 267 A N 0.198 123.005 122.820 -0.022 0.000 2.390 267 A HA 0.196 4.515 4.320 -0.001 0.000 0.232 267 A C 0.854 178.430 177.584 -0.014 0.000 1.233 267 A CA -0.034 51.994 52.037 -0.016 0.000 0.907 267 A CB -0.117 18.869 19.000 -0.023 0.000 0.967 267 A HN 0.291 nan 8.150 nan 0.000 0.512 268 D N 0.730 121.120 120.400 -0.017 0.000 2.587 268 D HA 0.220 4.860 4.640 -0.001 0.000 0.233 268 D C 0.089 176.384 176.300 -0.008 0.000 1.213 268 D CA 0.411 54.403 54.000 -0.013 0.000 0.827 268 D CB 0.382 41.172 40.800 -0.018 0.000 1.006 268 D HN 0.597 nan 8.370 nan 0.000 0.490 269 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 269 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 269 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 269 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 269 Q HN 0.000 nan 8.270 nan 0.000 0.481