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_A 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 NRAIADQAR 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 2.430 122.819 120.400 -0.017 0.000 2.982 94 D HA 0.022 4.632 4.640 -0.050 0.000 0.222 94 D C -1.350 174.951 176.300 0.003 0.000 1.124 94 D CA -0.501 53.497 54.000 -0.003 0.000 0.810 94 D CB 0.526 41.330 40.800 0.005 0.000 1.152 94 D HN 0.077 nan 8.370 nan 0.000 0.538 95 P HA -0.228 nan 4.420 nan 0.000 0.218 95 P C 1.470 178.802 177.300 0.053 0.000 1.152 95 P CA 0.740 63.852 63.100 0.021 0.000 0.857 95 P CB 0.193 31.898 31.700 0.008 0.000 0.787 96 V N -0.585 119.366 119.914 0.062 0.000 2.427 96 V HA -0.200 3.890 4.120 -0.050 0.000 0.248 96 V C 2.645 178.829 176.094 0.149 0.000 1.051 96 V CA 1.741 64.114 62.300 0.121 0.000 1.048 96 V CB -0.961 30.941 31.823 0.131 0.000 0.666 96 V HN 0.074 nan 8.190 nan 0.000 0.456 97 R N -0.132 120.408 120.500 0.066 0.000 2.120 97 R HA -0.169 4.141 4.340 -0.050 0.000 0.234 97 R C 2.374 178.624 176.300 -0.083 0.000 1.123 97 R CA 1.348 57.442 56.100 -0.010 0.000 0.975 97 R CB -0.090 30.161 30.300 -0.082 0.000 0.866 97 R HN 0.536 nan 8.270 nan 0.000 0.446 98 Q N -0.414 119.367 119.800 -0.032 0.000 2.050 98 Q HA -0.242 4.067 4.340 -0.050 0.000 0.202 98 Q C 1.928 177.993 176.000 0.108 0.000 0.980 98 Q CA 1.654 57.455 55.803 -0.003 0.000 0.840 98 Q CB -0.760 27.997 28.738 0.031 0.000 0.898 98 Q HN 0.467 nan 8.270 nan 0.000 0.424 99 Y N 1.604 121.919 120.300 0.024 0.000 2.145 99 Y HA -0.165 4.349 4.550 -0.060 0.000 0.286 99 Y C 2.167 178.112 175.900 0.076 0.000 1.145 99 Y CA 1.146 59.270 58.100 0.040 0.000 1.148 99 Y CB -0.418 38.053 38.460 0.017 0.000 0.981 99 Y HN -0.015 nan 8.280 nan 0.000 0.507 100 L N -0.758 120.509 121.223 0.073 0.000 2.079 100 L HA -0.303 4.007 4.340 -0.050 0.000 0.210 100 L C 2.532 179.444 176.870 0.070 0.000 1.081 100 L CA 1.683 56.543 54.840 0.034 0.000 0.752 100 L CB -0.712 41.458 42.059 0.185 0.000 0.896 100 L HN 0.413 nan 8.230 nan 0.000 0.433 101 H N -0.321 118.725 119.070 -0.040 0.000 2.299 101 H HA -0.159 4.365 4.556 -0.052 0.000 0.302 101 H C 2.184 177.468 175.328 -0.073 0.000 1.078 101 H CA 1.420 57.446 56.048 -0.038 0.000 1.323 101 H CB 0.224 29.982 29.762 -0.006 0.000 1.381 101 H HN 0.411 nan 8.280 nan 0.000 0.498 102 E N 0.664 120.889 120.200 0.042 0.000 2.118 102 E HA -0.171 4.149 4.350 -0.050 0.000 0.195 102 E C 2.270 178.807 176.600 -0.106 0.000 0.992 102 E CA 1.412 57.795 56.400 -0.028 0.000 0.804 102 E CB -0.102 29.590 29.700 -0.012 0.000 0.741 102 E HN 0.632 nan 8.360 nan 0.000 0.458 103 I N -2.560 117.875 120.570 -0.226 0.000 3.251 103 I HA 0.135 4.275 4.170 -0.050 0.000 0.277 103 I C 2.066 178.108 176.117 -0.124 0.000 1.268 103 I CA 0.792 61.961 61.300 -0.218 0.000 1.449 103 I CB -0.168 37.602 38.000 -0.383 0.000 1.083 103 I HN -0.088 nan 8.210 nan 0.000 0.464 104 G N 1.756 110.495 108.800 -0.102 0.000 2.422 104 G HA2 -0.160 3.770 3.960 -0.050 0.000 0.218 104 G HA3 -0.160 3.770 3.960 -0.050 0.000 0.218 104 G C 1.358 176.217 174.900 -0.068 0.000 1.140 104 G CA 0.580 45.634 45.100 -0.077 0.000 0.775 104 G HN 0.612 nan 8.290 nan 0.000 0.545 105 E N -0.206 119.956 120.200 -0.064 0.000 2.478 105 E HA 0.147 4.467 4.350 -0.050 0.000 0.194 105 E C 0.181 176.762 176.600 -0.032 0.000 1.045 105 E CA -0.387 55.985 56.400 -0.047 0.000 0.868 105 E CB 0.604 30.281 29.700 -0.039 0.000 0.885 105 E HN 0.177 nan 8.360 nan 0.000 0.505 106 V N 2.751 122.644 119.914 -0.034 0.000 2.555 106 V HA 0.033 4.123 4.120 -0.050 0.000 0.286 106 V C 0.281 176.367 176.094 -0.014 0.000 1.044 106 V CA -0.186 62.103 62.300 -0.018 0.000 1.026 106 V CB 0.687 32.498 31.823 -0.019 0.000 0.981 106 V HN 0.214 nan 8.190 nan 0.000 0.480 107 L N 5.347 126.566 121.223 -0.006 0.000 2.361 107 L HA 0.304 4.613 4.340 -0.050 0.000 0.278 107 L C 0.700 177.565 176.870 -0.008 0.000 1.113 107 L CA -0.106 54.728 54.840 -0.011 0.000 0.849 107 L CB 0.134 42.184 42.059 -0.015 0.000 1.155 107 L HN 0.654 nan 8.230 nan 0.000 0.452 108 E N 3.757 123.951 120.200 -0.011 0.000 2.398 108 E HA 0.347 4.667 4.350 -0.050 0.000 0.263 108 E C -0.733 175.857 176.600 -0.016 0.000 1.046 108 E CA -0.242 56.154 56.400 -0.006 0.000 0.908 108 E CB 0.940 30.636 29.700 -0.006 0.000 0.963 108 E HN 0.400 nan 8.360 nan 0.000 0.431 109 L N 1.593 122.809 121.223 -0.012 0.000 2.322 109 L HA 0.349 4.658 4.340 -0.050 0.000 0.269 109 L C 0.128 176.978 176.870 -0.032 0.000 1.012 109 L CA -1.241 53.584 54.840 -0.025 0.000 0.815 109 L CB 1.092 43.138 42.059 -0.022 0.000 1.295 109 L HN 0.586 nan 8.230 nan 0.000 0.438 110 D N -0.050 120.316 120.400 -0.058 0.000 2.451 110 D HA 0.104 4.713 4.640 -0.050 0.000 0.259 110 D C 0.748 177.003 176.300 -0.075 0.000 1.201 110 D CA -0.537 53.402 54.000 -0.101 0.000 1.028 110 D CB 0.875 41.564 40.800 -0.185 0.000 1.095 110 D HN 0.507 nan 8.370 nan 0.000 0.539 111 K N -0.299 120.024 120.400 -0.128 0.000 1.980 111 K HA -0.182 4.108 4.320 -0.050 0.000 0.223 111 K C 1.802 178.483 176.600 0.135 0.000 1.052 111 K CA 1.749 58.018 56.287 -0.029 0.000 0.974 111 K CB -0.372 32.082 32.500 -0.076 0.000 0.734 111 K HN 0.580 nan 8.250 nan 0.000 0.447 112 W N 0.170 121.491 121.300 0.035 0.000 2.364 112 W HA -0.062 4.564 4.660 -0.056 0.000 0.281 112 W C 2.313 178.852 176.519 0.033 0.000 1.219 112 W CA 0.683 58.056 57.345 0.045 0.000 1.220 112 W CB -1.321 28.160 29.460 0.035 0.000 1.127 112 W HN 0.355 nan 8.180 nan 0.000 0.556 113 A N 0.680 123.609 122.820 0.182 0.000 1.933 113 A HA -0.212 4.078 4.320 -0.050 0.000 0.218 113 A C 1.966 179.585 177.584 0.059 0.000 1.175 113 A CA 1.764 53.856 52.037 0.091 0.000 0.628 113 A CB -0.678 18.334 19.000 0.020 0.000 0.814 113 A HN 0.371 nan 8.150 nan 0.000 0.444 114 E N -0.401 119.834 120.200 0.057 0.000 2.152 114 E HA -0.042 4.278 4.350 -0.050 0.000 0.192 114 E C 1.785 178.423 176.600 0.063 0.000 0.983 114 E CA 0.804 57.198 56.400 -0.011 0.000 0.818 114 E CB -0.184 29.504 29.700 -0.021 0.000 0.758 114 E HN 0.650 nan 8.360 nan 0.000 0.467 115 L N -0.044 121.296 121.223 0.194 0.000 2.240 115 L HA 0.035 4.345 4.340 -0.050 0.000 0.211 115 L C 2.443 179.418 176.870 0.175 0.000 1.106 115 L CA 0.795 55.808 54.840 0.290 0.000 0.793 115 L CB -0.254 42.008 42.059 0.337 0.000 0.927 115 L HN 0.151 nan 8.230 nan 0.000 0.446 116 G N -0.361 108.512 108.800 0.122 0.000 2.484 116 G HA2 -0.087 3.843 3.960 -0.050 0.000 0.218 116 G HA3 -0.087 3.843 3.960 -0.050 0.000 0.218 116 G C 1.676 176.574 174.900 -0.003 0.000 1.130 116 G CA 0.754 45.885 45.100 0.052 0.000 0.784 116 G HN 0.429 nan 8.290 nan 0.000 0.543 117 A N 0.739 123.561 122.820 0.002 0.000 1.984 117 A HA 0.569 4.859 4.320 -0.050 0.000 0.214 117 A C 2.681 180.244 177.584 -0.035 0.000 1.173 117 A CA 1.513 53.533 52.037 -0.029 0.000 0.673 117 A CB -0.431 18.538 19.000 -0.051 0.000 0.830 117 A HN 0.514 nan 8.150 nan 0.000 0.453 118 A N 0.201 123.036 122.820 0.026 0.000 1.873 118 A HA 0.213 4.503 4.320 -0.050 0.000 0.215 118 A C 2.445 179.941 177.584 -0.146 0.000 1.186 118 A CA 1.847 53.949 52.037 0.108 0.000 0.616 118 A CB -0.967 18.305 19.000 0.453 0.000 0.823 118 A HN 1.001 nan 8.150 nan 0.000 0.442 119 A N -0.620 121.966 122.820 -0.390 0.000 2.019 119 A HA -0.135 4.154 4.320 -0.050 0.000 0.219 119 A C 2.090 179.316 177.584 -0.595 0.000 1.164 119 A CA 1.927 53.282 52.037 -1.136 0.000 0.644 119 A CB -0.351 18.211 19.000 -0.731 0.000 0.805 119 A HN 0.529 nan 8.150 nan 0.000 0.449 120 K N -0.670 119.564 120.400 -0.276 0.000 2.243 120 K HA 0.063 4.353 4.320 -0.050 0.000 0.201 120 K C 1.677 178.211 176.600 -0.111 0.000 1.051 120 K CA 0.831 57.025 56.287 -0.154 0.000 0.970 120 K CB -0.031 32.420 32.500 -0.081 0.000 0.755 120 K HN 0.240 nan 8.250 nan 0.000 0.465 121 V N 1.154 121.010 119.914 -0.097 0.000 2.358 121 V HA -0.181 3.908 4.120 -0.050 0.000 0.246 121 V C 2.182 178.264 176.094 -0.021 0.000 1.047 121 V CA 1.944 64.223 62.300 -0.035 0.000 1.035 121 V CB -0.256 31.570 31.823 0.006 0.000 0.658 121 V HN 0.366 nan 8.190 nan 0.000 0.452 122 E N 0.693 120.865 120.200 -0.046 0.000 2.107 122 E HA -0.199 4.120 4.350 -0.050 0.000 0.191 122 E C 2.048 178.653 176.600 0.009 0.000 0.982 122 E CA 1.372 57.790 56.400 0.031 0.000 0.809 122 E CB -0.238 29.567 29.700 0.175 0.000 0.756 122 E HN 0.641 nan 8.360 nan 0.000 0.459 123 E N -0.903 119.258 120.200 -0.066 0.000 2.265 123 E HA -0.089 4.231 4.350 -0.050 0.000 0.196 123 E C 1.772 178.370 176.600 -0.003 0.000 0.996 123 E CA 0.912 57.291 56.400 -0.035 0.000 0.832 123 E CB -0.188 29.465 29.700 -0.079 0.000 0.756 123 E HN 0.424 nan 8.360 nan 0.000 0.491 124 G N 0.074 108.870 108.800 -0.006 0.000 2.494 124 G HA2 -0.142 3.788 3.960 -0.050 0.000 0.216 124 G HA3 -0.142 3.788 3.960 -0.050 0.000 0.216 124 G C 1.435 176.355 174.900 0.033 0.000 1.140 124 G CA 0.040 45.148 45.100 0.013 0.000 0.801 124 G HN 0.098 nan 8.290 nan 0.000 0.536 125 M N -0.113 119.508 119.600 0.036 0.000 2.476 125 M HA 0.149 4.599 4.480 -0.050 0.000 0.262 125 M C 2.182 178.517 176.300 0.058 0.000 1.111 125 M CA 0.624 55.950 55.300 0.045 0.000 1.127 125 M CB 0.246 32.874 32.600 0.047 0.000 1.376 125 M HN 0.139 nan 8.290 nan 0.000 0.465 126 E N 1.085 121.325 120.200 0.066 0.000 2.204 126 E HA -0.066 4.254 4.350 -0.050 0.000 0.194 126 E C 1.786 178.455 176.600 0.115 0.000 0.989 126 E CA 1.460 57.909 56.400 0.083 0.000 0.824 126 E CB 0.057 29.807 29.700 0.084 0.000 0.756 126 E HN 0.414 nan 8.360 nan 0.000 0.477 127 A N -0.100 122.794 122.820 0.123 0.000 1.975 127 A HA 0.049 4.339 4.320 -0.050 0.000 0.215 127 A C 2.139 179.800 177.584 0.129 0.000 1.170 127 A CA 0.487 52.641 52.037 0.195 0.000 0.656 127 A CB -0.320 18.782 19.000 0.169 0.000 0.821 127 A HN 0.268 nan 8.150 nan 0.000 0.449 128 I N -0.258 120.358 120.570 0.078 0.000 2.142 128 I HA -0.266 3.874 4.170 -0.050 0.000 0.240 128 I C 2.548 178.685 176.117 0.034 0.000 1.078 128 I CA 1.680 63.008 61.300 0.048 0.000 1.343 128 I CB -0.255 37.766 38.000 0.034 0.000 1.046 128 I HN 0.337 nan 8.210 nan 0.000 0.405 129 K N 1.050 121.472 120.400 0.037 0.000 2.127 129 K HA -0.256 4.034 4.320 -0.050 0.000 0.208 129 K C 2.093 178.695 176.600 0.002 0.000 1.047 129 K CA 1.591 57.891 56.287 0.022 0.000 0.927 129 K CB 0.092 32.610 32.500 0.031 0.000 0.716 129 K HN 0.159 nan 8.250 nan 0.000 0.450 130 K N 0.746 121.146 120.400 0.000 0.000 2.007 130 K HA -0.067 4.223 4.320 -0.050 0.000 0.206 130 K C 2.273 178.822 176.600 -0.085 0.000 1.047 130 K CA 0.929 57.171 56.287 -0.075 0.000 0.937 130 K CB -0.667 31.734 32.500 -0.165 0.000 0.718 130 K HN 0.210 nan 8.250 nan 0.000 0.438 131 L N 1.390 122.589 121.223 -0.041 0.000 2.129 131 L HA -0.218 4.092 4.340 -0.050 0.000 0.212 131 L C 2.696 179.552 176.870 -0.023 0.000 1.087 131 L CA 1.262 56.087 54.840 -0.026 0.000 0.757 131 L CB -0.512 41.556 42.059 0.015 0.000 0.896 131 L HN 0.202 nan 8.230 nan 0.000 0.434 132 S N -0.012 115.679 115.700 -0.015 0.000 2.338 132 S HA -0.207 4.233 4.470 -0.050 0.000 0.218 132 S C 1.810 176.397 174.600 -0.022 0.000 1.032 132 S CA 1.395 59.587 58.200 -0.012 0.000 0.999 132 S CB -0.155 63.043 63.200 -0.004 0.000 0.905 132 S HN 0.449 nan 8.310 nan 0.000 0.439 133 E N 0.572 120.754 120.200 -0.030 0.000 2.333 133 E HA -0.130 4.190 4.350 -0.050 0.000 0.200 133 E C 1.856 178.430 176.600 -0.043 0.000 1.010 133 E CA 0.911 57.290 56.400 -0.035 0.000 0.841 133 E CB -0.183 29.491 29.700 -0.043 0.000 0.757 133 E HN 0.613 nan 8.360 nan 0.000 0.508 134 A N 0.205 122.994 122.820 -0.051 0.000 2.054 134 A HA -0.033 4.257 4.320 -0.050 0.000 0.221 134 A C 2.244 179.809 177.584 -0.031 0.000 1.587 134 A CA 0.967 52.974 52.037 -0.049 0.000 0.664 134 A CB -0.900 18.059 19.000 -0.068 0.000 1.248 134 A HN 0.173 nan 8.150 nan 0.000 0.527 135 T N -0.930 113.608 114.554 -0.026 0.000 2.802 135 T HA 0.043 4.363 4.350 -0.050 0.000 0.269 135 T C 1.328 176.021 174.700 -0.013 0.000 1.062 135 T CA 2.451 64.541 62.100 -0.016 0.000 1.133 135 T CB -0.629 68.233 68.868 -0.010 0.000 0.852 135 T HN 1.845 nan 8.240 nan 0.000 0.485 136 G N -0.229 108.563 108.800 -0.014 0.000 2.175 136 G HA2 -0.189 3.741 3.960 -0.050 0.000 0.244 136 G HA3 -0.189 3.741 3.960 -0.050 0.000 0.244 136 G C 0.056 174.952 174.900 -0.007 0.000 0.982 136 G CA 0.248 45.341 45.100 -0.011 0.000 0.641 136 G HN 0.592 nan 8.290 nan 0.000 0.527 137 L N 0.734 121.953 121.223 -0.007 0.000 2.439 137 L HA 0.462 4.772 4.340 -0.050 0.000 0.261 137 L C 0.822 177.691 176.870 -0.002 0.000 1.153 137 L CA -0.698 54.140 54.840 -0.004 0.000 0.808 137 L CB 0.627 42.685 42.059 -0.003 0.000 1.126 137 L HN 0.240 nan 8.230 nan 0.000 0.460 138 D N 0.781 121.181 120.400 -0.001 0.000 2.458 138 D HA -0.039 4.571 4.640 -0.050 0.000 0.243 138 D C 0.942 177.243 176.300 0.003 0.000 1.146 138 D CA 0.381 54.381 54.000 0.001 0.000 0.877 138 D CB 0.959 41.760 40.800 0.001 0.000 1.176 138 D HN 0.452 nan 8.370 nan 0.000 0.461 139 Q N 1.908 121.710 119.800 0.005 0.000 2.029 139 Q HA -0.297 4.012 4.340 -0.050 0.000 0.209 139 Q C 1.469 177.474 176.000 0.007 0.000 0.999 139 Q CA 2.054 57.862 55.803 0.008 0.000 0.857 139 Q CB -0.144 28.601 28.738 0.011 0.000 0.926 139 Q HN 0.635 nan 8.270 nan 0.000 0.415 140 E N 0.539 120.743 120.200 0.007 0.000 2.118 140 E HA -0.205 4.115 4.350 -0.050 0.000 0.195 140 E C 1.682 178.283 176.600 0.002 0.000 0.992 140 E CA 0.798 57.201 56.400 0.005 0.000 0.804 140 E CB -0.312 29.390 29.700 0.004 0.000 0.741 140 E HN 0.257 nan 8.360 nan 0.000 0.458 141 L N 0.284 121.507 121.223 0.001 0.000 2.079 141 L HA -0.088 4.222 4.340 -0.050 0.000 0.210 141 L C 2.065 178.934 176.870 -0.000 0.000 1.081 141 L CA 1.653 56.493 54.840 -0.000 0.000 0.752 141 L CB -0.451 41.607 42.059 -0.001 0.000 0.896 141 L HN 0.278 nan 8.230 nan 0.000 0.433 142 I N -1.175 119.397 120.570 0.002 0.000 2.286 142 I HA -0.241 3.899 4.170 -0.050 0.000 0.245 142 I C 2.677 178.795 176.117 0.002 0.000 1.104 142 I CA 0.895 62.197 61.300 0.003 0.000 1.397 142 I CB -0.320 37.684 38.000 0.007 0.000 1.072 142 I HN 0.261 nan 8.210 nan 0.000 0.417 143 R N 1.210 121.712 120.500 0.003 0.000 2.097 143 R HA -0.226 4.084 4.340 -0.050 0.000 0.236 143 R C 2.179 178.477 176.300 -0.005 0.000 1.135 143 R CA 2.024 58.124 56.100 0.001 0.000 0.934 143 R CB -0.182 30.120 30.300 0.004 0.000 0.846 143 R HN 0.351 nan 8.270 nan 0.000 0.431 144 E N -0.605 119.592 120.200 -0.005 0.000 2.209 144 E HA -0.172 4.148 4.350 -0.050 0.000 0.196 144 E C 1.864 178.457 176.600 -0.011 0.000 0.993 144 E CA 1.291 57.686 56.400 -0.009 0.000 0.819 144 E CB 0.129 29.824 29.700 -0.008 0.000 0.745 144 E HN 0.199 nan 8.360 nan 0.000 0.477 145 V N 0.189 120.098 119.914 -0.008 0.000 2.446 145 V HA -0.162 3.928 4.120 -0.050 0.000 0.244 145 V C 2.183 178.269 176.094 -0.013 0.000 1.039 145 V CA 0.879 63.173 62.300 -0.009 0.000 1.045 145 V CB 0.033 31.853 31.823 -0.006 0.000 0.681 145 V HN 0.116 nan 8.190 nan 0.000 0.459 146 V N 0.346 120.252 119.914 -0.012 0.000 2.261 146 V HA -0.277 3.812 4.120 -0.050 0.000 0.246 146 V C 2.572 178.651 176.094 -0.026 0.000 1.047 146 V CA 2.515 64.804 62.300 -0.018 0.000 1.015 146 V CB -0.760 31.055 31.823 -0.014 0.000 0.642 146 V HN 0.517 nan 8.190 nan 0.000 0.446 147 R N 0.373 120.859 120.500 -0.024 0.000 2.117 147 R HA -0.235 4.075 4.340 -0.050 0.000 0.243 147 R C 2.223 178.505 176.300 -0.030 0.000 1.143 147 R CA 1.876 57.959 56.100 -0.030 0.000 0.968 147 R CB -0.533 29.752 30.300 -0.025 0.000 0.863 147 R HN 0.495 nan 8.270 nan 0.000 0.444 148 A N 1.159 123.965 122.820 -0.024 0.000 1.908 148 A HA -0.193 4.097 4.320 -0.050 0.000 0.218 148 A C 1.952 179.521 177.584 -0.024 0.000 1.181 148 A CA 1.619 53.643 52.037 -0.021 0.000 0.627 148 A CB -0.383 18.608 19.000 -0.016 0.000 0.818 148 A HN 0.234 nan 8.150 nan 0.000 0.445 149 K N -0.465 119.920 120.400 -0.026 0.000 2.001 149 K HA -0.048 4.242 4.320 -0.050 0.000 0.208 149 K C 1.969 178.547 176.600 -0.035 0.000 1.048 149 K CA 1.079 57.350 56.287 -0.028 0.000 0.932 149 K CB -0.624 31.859 32.500 -0.029 0.000 0.715 149 K HN 0.432 nan 8.250 nan 0.000 0.437 150 I N 1.970 122.513 120.570 -0.045 0.000 2.091 150 I HA -0.282 3.858 4.170 -0.050 0.000 0.239 150 I C 2.492 178.573 176.117 -0.060 0.000 1.061 150 I CA 1.218 62.483 61.300 -0.057 0.000 1.317 150 I CB -1.349 36.610 38.000 -0.068 0.000 1.031 150 I HN 0.147 nan 8.210 nan 0.000 0.401 151 L N 0.697 121.887 121.223 -0.056 0.000 2.197 151 L HA -0.224 4.086 4.340 -0.050 0.000 0.215 151 L C 2.523 179.370 176.870 -0.038 0.000 1.095 151 L CA 1.563 56.372 54.840 -0.051 0.000 0.764 151 L CB -1.088 40.947 42.059 -0.039 0.000 0.897 151 L HN 0.379 nan 8.230 nan 0.000 0.436 152 G N -0.563 108.218 108.800 -0.031 0.000 2.503 152 G HA2 -0.334 3.596 3.960 -0.050 0.000 0.221 152 G HA3 -0.334 3.596 3.960 -0.050 0.000 0.221 152 G C 1.253 176.141 174.900 -0.019 0.000 1.131 152 G CA 1.503 46.590 45.100 -0.022 0.000 0.756 152 G HN 0.507 nan 8.290 nan 0.000 0.572 153 T N -2.660 111.879 114.554 -0.025 0.000 3.228 153 T HA 0.710 5.030 4.350 -0.050 0.000 0.278 153 T C 0.563 175.249 174.700 -0.024 0.000 1.014 153 T CA 0.297 62.387 62.100 -0.017 0.000 0.904 153 T CB 0.668 69.531 68.868 -0.008 0.000 1.110 153 T HN 0.414 nan 8.240 nan 0.000 0.541 154 A N 0.729 123.523 122.820 -0.042 0.000 2.351 154 A HA 0.843 5.133 4.320 -0.050 0.000 0.257 154 A C 1.776 179.345 177.584 -0.024 0.000 1.087 154 A CA -0.104 51.897 52.037 -0.060 0.000 0.798 154 A CB 0.136 19.083 19.000 -0.089 0.000 1.033 154 A HN 0.588 nan 8.150 nan 0.000 0.488 155 A N 1.514 124.324 122.820 -0.016 0.000 1.930 155 A HA 0.165 4.455 4.320 -0.050 0.000 0.217 155 A C 0.754 178.343 177.584 0.008 0.000 1.175 155 A CA 1.081 53.121 52.037 0.004 0.000 0.627 155 A CB -0.317 18.691 19.000 0.013 0.000 0.815 155 A HN 0.702 nan 8.150 nan 0.000 0.443 156 I N -0.384 120.188 120.570 0.004 0.000 2.420 156 I HA 0.197 4.337 4.170 -0.050 0.000 0.282 156 I C 0.415 176.545 176.117 0.022 0.000 1.019 156 I CA -0.192 61.126 61.300 0.030 0.000 1.130 156 I CB 1.746 39.775 38.000 0.049 0.000 1.262 156 I HN 0.291 nan 8.210 nan 0.000 0.454 157 Q N 2.795 122.610 119.800 0.025 0.000 2.387 157 Q HA 0.163 4.473 4.340 -0.050 0.000 0.212 157 Q C 0.709 176.717 176.000 0.013 0.000 0.925 157 Q CA 0.227 56.035 55.803 0.008 0.000 0.901 157 Q CB 0.647 29.385 28.738 0.000 0.000 1.020 157 Q HN 0.258 nan 8.270 nan 0.000 0.545 158 K N 1.943 122.358 120.400 0.026 0.000 2.183 158 K HA 0.259 4.549 4.320 -0.050 0.000 0.272 158 K C -1.196 175.411 176.600 0.011 0.000 1.113 158 K CA -0.188 56.105 56.287 0.008 0.000 0.949 158 K CB -0.324 32.179 32.500 0.005 0.000 1.365 158 K HN 0.076 nan 8.250 nan 0.000 0.420 159 I N 6.482 127.044 120.570 -0.013 0.000 2.321 159 I HA 0.212 4.351 4.170 -0.050 0.000 0.291 159 I C -2.064 173.967 176.117 -0.143 0.000 0.998 159 I CA -2.387 58.890 61.300 -0.038 0.000 1.227 159 I CB 1.491 39.504 38.000 0.022 0.000 1.368 159 I HN 0.288 nan 8.210 nan 0.000 0.466 160 P HA 0.149 nan 4.420 nan 0.000 0.262 160 P C 0.779 177.972 177.300 -0.178 0.000 1.199 160 P CA 0.545 63.474 63.100 -0.284 0.000 0.763 160 P CB 0.592 32.010 31.700 -0.469 0.000 0.790 161 G N 2.389 111.114 108.800 -0.125 0.000 2.201 161 G HA2 -0.165 3.765 3.960 -0.050 0.000 0.212 161 G HA3 -0.165 3.765 3.960 -0.050 0.000 0.212 161 G C -0.283 174.577 174.900 -0.066 0.000 0.994 161 G CA -0.535 44.511 45.100 -0.090 0.000 0.644 161 G HN 0.446 nan 8.290 nan 0.000 0.508 162 L N 0.744 121.929 121.223 -0.064 0.000 2.322 162 L HA 0.483 4.793 4.340 -0.050 0.000 0.281 162 L C 0.312 177.158 176.870 -0.041 0.000 1.014 162 L CA -0.859 53.954 54.840 -0.045 0.000 0.815 162 L CB 1.769 43.805 42.059 -0.037 0.000 1.247 162 L HN -0.037 nan 8.230 nan 0.000 0.421 163 K N 2.739 123.120 120.400 -0.032 0.000 2.083 163 K HA 0.159 4.449 4.320 -0.050 0.000 0.246 163 K C -0.320 176.266 176.600 -0.024 0.000 1.160 163 K CA -0.292 55.979 56.287 -0.028 0.000 1.060 163 K CB 0.259 32.745 32.500 -0.023 0.000 1.417 163 K HN 0.396 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 0.107 4.426 4.350 -0.050 0.000 0.257 164 E C -0.750 175.839 176.600 -0.018 0.000 1.134 164 E CA -0.088 56.299 56.400 -0.022 0.000 0.919 164 E CB 0.522 30.209 29.700 -0.022 0.000 1.025 164 E HN 0.155 nan 8.360 nan 0.000 0.438 165 K N 0.919 121.309 120.400 -0.017 0.000 5.910 165 K HA -0.122 4.168 4.320 -0.050 0.000 0.496 165 K C -2.425 174.167 176.600 -0.013 0.000 1.222 165 K CA -0.174 56.104 56.287 -0.014 0.000 1.422 165 K CB -1.310 31.182 32.500 -0.013 0.000 1.780 165 K HN 0.409 nan 8.250 nan 0.000 0.384 166 P HA 0.007 nan 4.420 nan 0.000 0.273 166 P C -0.563 176.732 177.300 -0.009 0.000 1.250 166 P CA -0.366 62.728 63.100 -0.010 0.000 0.793 166 P CB 0.470 32.165 31.700 -0.010 0.000 1.011 167 D N 2.770 123.165 120.400 -0.008 0.000 2.661 167 D HA -0.077 4.532 4.640 -0.050 0.000 0.244 167 D C -1.212 175.084 176.300 -0.006 0.000 1.196 167 D CA -0.236 53.761 54.000 -0.007 0.000 0.881 167 D CB -0.013 40.783 40.800 -0.006 0.000 1.141 167 D HN 0.281 nan 8.370 nan 0.000 0.530 168 P HA -0.202 nan 4.420 nan 0.000 0.217 168 P C 1.000 178.297 177.300 -0.005 0.000 1.148 168 P CA 1.290 64.387 63.100 -0.006 0.000 0.828 168 P CB 0.374 32.071 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 -0.040 4.249 4.320 -0.050 0.000 0.207 169 K C 2.325 178.922 176.600 -0.003 0.000 1.049 169 K CA 1.549 57.834 56.287 -0.003 0.000 0.933 169 K CB -1.105 31.393 32.500 -0.003 0.000 0.714 169 K HN 0.040 nan 8.250 nan 0.000 0.438 170 T N 1.262 115.814 114.554 -0.004 0.000 2.759 170 T HA -0.102 4.218 4.350 -0.050 0.000 0.269 170 T C 2.014 176.712 174.700 -0.004 0.000 1.042 170 T CA 1.199 63.297 62.100 -0.004 0.000 1.140 170 T CB -0.163 68.703 68.868 -0.004 0.000 0.864 170 T HN -0.032 nan 8.240 nan 0.000 0.455 171 V N 1.324 121.235 119.914 -0.005 0.000 2.307 171 V HA -0.149 3.941 4.120 -0.050 0.000 0.245 171 V C 2.413 178.505 176.094 -0.004 0.000 1.045 171 V CA 1.524 63.821 62.300 -0.005 0.000 1.024 171 V CB -0.650 31.169 31.823 -0.007 0.000 0.651 171 V HN 0.526 nan 8.190 nan 0.000 0.449 172 E N 0.747 120.945 120.200 -0.003 0.000 2.086 172 E HA -0.338 3.982 4.350 -0.050 0.000 0.205 172 E C 2.205 178.804 176.600 -0.001 0.000 1.027 172 E CA 2.168 58.566 56.400 -0.002 0.000 0.830 172 E CB -0.223 29.476 29.700 -0.002 0.000 0.751 172 E HN 0.907 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 -0.087 4.233 4.350 -0.050 0.000 0.191 173 E C 2.141 178.740 176.600 -0.001 0.000 0.982 173 E CA 0.971 57.370 56.400 -0.001 0.000 0.823 173 E CB -0.130 29.570 29.700 -0.001 0.000 0.766 173 E HN 0.045 nan 8.360 nan 0.000 0.468 174 V N 2.129 122.042 119.914 -0.001 0.000 2.515 174 V HA -0.215 3.875 4.120 -0.050 0.000 0.250 174 V C 1.626 177.720 176.094 0.000 0.000 1.058 174 V CA 2.025 64.325 62.300 -0.001 0.000 1.064 174 V CB -0.617 31.205 31.823 -0.002 0.000 0.675 174 V HN 0.198 nan 8.190 nan 0.000 0.461 175 D N 0.970 121.370 120.400 -0.000 0.000 2.116 175 D HA -0.140 4.470 4.640 -0.050 0.000 0.193 175 D C 2.211 178.513 176.300 0.003 0.000 0.998 175 D CA 1.735 55.735 54.000 0.001 0.000 0.836 175 D CB -0.649 40.151 40.800 0.000 0.000 0.951 175 D HN 0.437 nan 8.370 nan 0.000 0.449 176 G N 0.383 109.184 108.800 0.002 0.000 2.511 176 G HA2 -0.309 3.620 3.960 -0.050 0.000 0.216 176 G HA3 -0.309 3.620 3.960 -0.050 0.000 0.216 176 G C 1.510 176.412 174.900 0.003 0.000 1.218 176 G CA 0.807 45.909 45.100 0.003 0.000 0.788 176 G HN 0.259 nan 8.290 nan 0.000 0.560 177 K N -0.342 120.059 120.400 0.002 0.000 2.519 177 K HA 0.143 4.433 4.320 -0.050 0.000 0.196 177 K C 2.055 178.657 176.600 0.002 0.000 1.041 177 K CA 0.281 56.569 56.287 0.001 0.000 0.954 177 K CB -0.107 32.393 32.500 -0.001 0.000 0.774 177 K HN 0.334 nan 8.250 nan 0.000 0.480 178 L N -0.474 120.752 121.223 0.005 0.000 2.416 178 L HA 0.022 4.332 4.340 -0.050 0.000 0.188 178 L C 1.337 178.215 176.870 0.014 0.000 1.145 178 L CA 0.392 55.237 54.840 0.009 0.000 0.826 178 L CB -0.077 41.989 42.059 0.010 0.000 1.064 178 L HN -0.073 nan 8.230 nan 0.000 0.490 179 K N 0.614 121.022 120.400 0.014 0.000 2.664 179 K HA -0.045 4.245 4.320 -0.050 0.000 0.193 179 K C 0.420 177.029 176.600 0.016 0.000 1.028 179 K CA 0.464 56.762 56.287 0.017 0.000 1.005 179 K CB -0.250 32.259 32.500 0.015 0.000 0.815 179 K HN 0.240 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 4.788 4.470 -0.050 0.000 0.207 180 S C -0.262 174.343 174.600 0.009 0.000 1.336 180 S CA -0.882 57.324 58.200 0.010 0.000 1.259 180 S CB -0.004 63.200 63.200 0.007 0.000 1.130 180 S HN 0.037 nan 8.310 nan 0.000 0.444 181 L N 0.768 121.999 121.223 0.014 0.000 2.303 181 L HA 0.673 4.983 4.340 -0.050 0.000 0.266 181 L C -2.183 174.695 176.870 0.014 0.000 1.011 181 L CA -2.783 52.063 54.840 0.011 0.000 0.818 181 L CB 1.222 43.289 42.059 0.013 0.000 1.326 181 L HN 0.180 nan 8.230 nan 0.000 0.435 182 P HA -0.024 nan 4.420 nan 0.000 0.270 182 P C -0.015 177.300 177.300 0.026 0.000 1.216 182 P CA -0.159 62.948 63.100 0.012 0.000 0.788 182 P CB 0.389 32.091 31.700 0.003 0.000 0.883 183 K N 1.228 121.643 120.400 0.025 0.000 2.015 183 K HA -0.294 3.996 4.320 -0.050 0.000 0.216 183 K C 1.733 178.365 176.600 0.053 0.000 1.052 183 K CA 1.838 58.145 56.287 0.033 0.000 0.937 183 K CB -0.593 31.922 32.500 0.026 0.000 0.719 183 K HN 0.294 nan 8.250 nan 0.000 0.446 184 E N 1.117 121.351 120.200 0.057 0.000 2.153 184 E HA -0.136 4.183 4.350 -0.050 0.000 0.194 184 E C 1.800 178.496 176.600 0.159 0.000 0.988 184 E CA 0.966 57.426 56.400 0.099 0.000 0.811 184 E CB -0.082 29.665 29.700 0.078 0.000 0.746 184 E HN 0.320 nan 8.360 nan 0.000 0.466 185 L N 0.690 121.966 121.223 0.088 0.000 2.240 185 L HA 0.076 4.386 4.340 -0.050 0.000 0.211 185 L C 2.268 179.231 176.870 0.156 0.000 1.106 185 L CA 1.202 56.089 54.840 0.078 0.000 0.793 185 L CB -0.538 41.514 42.059 -0.012 0.000 0.927 185 L HN 0.084 nan 8.230 nan 0.000 0.446 186 K N 0.043 120.514 120.400 0.118 0.000 2.211 186 K HA -0.180 4.110 4.320 -0.050 0.000 0.204 186 K C 2.150 178.838 176.600 0.146 0.000 1.047 186 K CA 1.033 57.387 56.287 0.111 0.000 0.935 186 K CB 0.114 32.660 32.500 0.077 0.000 0.728 186 K HN 0.306 nan 8.250 nan 0.000 0.452 187 R N -0.505 120.100 120.500 0.174 0.000 2.073 187 R HA -0.157 4.152 4.340 -0.050 0.000 0.234 187 R C 2.036 178.390 176.300 0.091 0.000 1.134 187 R CA 1.560 57.719 56.100 0.098 0.000 0.952 187 R CB -0.635 29.679 30.300 0.022 0.000 0.850 187 R HN 0.286 nan 8.270 nan 0.000 0.433 188 Y N 0.744 121.067 120.300 0.038 0.000 2.639 188 Y HA -0.079 4.439 4.550 -0.053 0.000 0.297 188 Y C 1.934 177.857 175.900 0.040 0.000 1.151 188 Y CA 0.198 58.319 58.100 0.036 0.000 1.335 188 Y CB -0.279 38.194 38.460 0.023 0.000 0.994 188 Y HN 0.054 nan 8.280 nan 0.000 0.548 189 L N -1.264 120.073 121.223 0.190 0.000 2.162 189 L HA -0.080 4.229 4.340 -0.050 0.000 0.205 189 L C 2.385 179.307 176.870 0.086 0.000 1.086 189 L CA 1.735 56.644 54.840 0.115 0.000 0.778 189 L CB -0.790 41.325 42.059 0.094 0.000 0.928 189 L HN 0.247 nan 8.230 nan 0.000 0.446 190 H N -0.147 118.938 119.070 0.026 0.000 2.326 190 H HA -0.057 4.473 4.556 -0.044 0.000 0.301 190 H C 2.260 177.585 175.328 -0.006 0.000 1.081 190 H CA 2.295 58.346 56.048 0.004 0.000 1.334 190 H CB 0.199 29.956 29.762 -0.008 0.000 1.385 190 H HN 0.363 nan 8.280 nan 0.000 0.504 191 I N 0.620 121.264 120.570 0.124 0.000 2.264 191 I HA -0.264 3.876 4.170 -0.050 0.000 0.248 191 I C 2.889 179.022 176.117 0.026 0.000 1.111 191 I CA 0.910 62.239 61.300 0.048 0.000 1.382 191 I CB -0.372 37.618 38.000 -0.017 0.000 1.060 191 I HN 0.214 nan 8.210 nan 0.000 0.418 192 A N 1.155 123.999 122.820 0.040 0.000 1.883 192 A HA -0.220 4.069 4.320 -0.050 0.000 0.217 192 A C 2.404 179.982 177.584 -0.011 0.000 1.186 192 A CA 1.623 53.675 52.037 0.025 0.000 0.624 192 A CB -0.534 18.490 19.000 0.039 0.000 0.822 192 A HN 0.338 nan 8.150 nan 0.000 0.444 193 R N -0.524 119.947 120.500 -0.048 0.000 2.066 193 R HA -0.082 4.228 4.340 -0.050 0.000 0.232 193 R C 2.154 178.409 176.300 -0.075 0.000 1.131 193 R CA 1.382 57.429 56.100 -0.089 0.000 0.955 193 R CB -0.406 29.786 30.300 -0.180 0.000 0.851 193 R HN 0.629 nan 8.270 nan 0.000 0.432 194 E N -0.066 120.093 120.200 -0.068 0.000 2.160 194 E HA -0.153 4.167 4.350 -0.050 0.000 0.195 194 E C 1.929 178.525 176.600 -0.006 0.000 0.991 194 E CA 1.185 57.574 56.400 -0.018 0.000 0.810 194 E CB -0.116 29.602 29.700 0.030 0.000 0.742 194 E HN 0.518 nan 8.360 nan 0.000 0.466 195 G N 0.260 109.052 108.800 -0.013 0.000 2.623 195 G HA2 -0.182 3.747 3.960 -0.050 0.000 0.214 195 G HA3 -0.182 3.747 3.960 -0.050 0.000 0.214 195 G C 1.423 176.316 174.900 -0.012 0.000 1.138 195 G CA 0.192 45.283 45.100 -0.015 0.000 0.794 195 G HN 0.080 nan 8.290 nan 0.000 0.535 196 E N 0.330 120.519 120.200 -0.018 0.000 2.201 196 E HA 0.319 4.639 4.350 -0.050 0.000 0.193 196 E C 2.630 179.206 176.600 -0.039 0.000 0.957 196 E CA 0.789 57.173 56.400 -0.026 0.000 0.858 196 E CB -0.151 29.530 29.700 -0.031 0.000 0.816 196 E HN 0.168 nan 8.360 nan 0.000 0.475 197 A N 0.947 123.749 122.820 -0.030 0.000 1.902 197 A HA -0.059 4.231 4.320 -0.050 0.000 0.217 197 A C 2.374 179.989 177.584 0.051 0.000 1.181 197 A CA 1.896 53.916 52.037 -0.029 0.000 0.623 197 A CB -0.934 18.088 19.000 0.037 0.000 0.818 197 A HN 0.314 nan 8.150 nan 0.000 0.443 198 A N 0.007 122.877 122.820 0.083 0.000 1.865 198 A HA -0.236 4.054 4.320 -0.050 0.000 0.217 198 A C 2.271 179.871 177.584 0.026 0.000 1.191 198 A CA 1.979 54.069 52.037 0.087 0.000 0.623 198 A CB -0.607 18.406 19.000 0.022 0.000 0.826 198 A HN 0.577 nan 8.150 nan 0.000 0.444 199 R N -0.803 119.690 120.500 -0.013 0.000 2.127 199 R HA -0.248 4.061 4.340 -0.050 0.000 0.238 199 R C 2.289 178.557 176.300 -0.055 0.000 1.134 199 R CA 2.057 58.137 56.100 -0.034 0.000 0.975 199 R CB -0.227 30.060 30.300 -0.021 0.000 0.865 199 R HN 0.581 nan 8.270 nan 0.000 0.447 200 Q N -0.163 119.583 119.800 -0.090 0.000 2.049 200 Q HA -0.133 4.176 4.340 -0.050 0.000 0.198 200 Q C 1.561 177.469 176.000 -0.153 0.000 0.971 200 Q CA 2.071 57.786 55.803 -0.147 0.000 0.833 200 Q CB -0.213 28.387 28.738 -0.231 0.000 0.896 200 Q HN 0.609 nan 8.270 nan 0.000 0.434 201 H N -0.769 118.275 119.070 -0.042 0.000 2.387 201 H HA -0.106 4.437 4.556 -0.021 0.000 0.299 201 H C 1.609 176.895 175.328 -0.071 0.000 1.090 201 H CA 1.291 57.311 56.048 -0.047 0.000 1.332 201 H CB 0.026 29.761 29.762 -0.045 0.000 1.386 201 H HN 0.208 nan 8.280 nan 0.000 0.516 202 L N 0.400 121.624 121.223 0.002 0.000 2.191 202 L HA -0.093 4.217 4.340 -0.050 0.000 0.212 202 L C 1.803 178.600 176.870 -0.122 0.000 1.103 202 L CA 1.315 56.070 54.840 -0.142 0.000 0.769 202 L CB -0.313 41.597 42.059 -0.248 0.000 0.908 202 L HN 0.310 nan 8.230 nan 0.000 0.438 203 I N -1.121 119.418 120.570 -0.051 0.000 2.296 203 I HA -0.199 3.941 4.170 -0.050 0.000 0.242 203 I C 2.277 178.408 176.117 0.023 0.000 1.087 203 I CA 0.830 62.131 61.300 0.001 0.000 1.393 203 I CB -0.261 37.738 38.000 -0.001 0.000 1.093 203 I HN 0.216 nan 8.210 nan 0.000 0.421 204 E N 1.201 121.405 120.200 0.008 0.000 2.097 204 E HA -0.288 4.032 4.350 -0.050 0.000 0.196 204 E C 2.276 178.892 176.600 0.027 0.000 1.000 204 E CA 1.505 57.916 56.400 0.018 0.000 0.804 204 E CB -0.281 29.424 29.700 0.009 0.000 0.740 204 E HN 0.527 nan 8.360 nan 0.000 0.454 205 A N 1.717 124.556 122.820 0.031 0.000 1.940 205 A HA -0.165 4.125 4.320 -0.050 0.000 0.219 205 A C 1.632 179.246 177.584 0.049 0.000 1.176 205 A CA 1.259 53.315 52.037 0.031 0.000 0.631 205 A CB -0.297 18.714 19.000 0.018 0.000 0.814 205 A HN 0.197 nan 8.150 nan 0.000 0.446 206 N N -0.197 118.551 118.700 0.079 0.000 2.279 206 N HA 0.229 4.939 4.740 -0.050 0.000 0.226 206 N C 0.829 176.396 175.510 0.094 0.000 1.126 206 N CA -0.039 53.084 53.050 0.122 0.000 0.846 206 N CB 0.341 38.978 38.487 0.251 0.000 1.050 206 N HN 0.423 nan 8.380 nan 0.000 0.502 207 L N 0.274 121.536 121.223 0.064 0.000 2.156 207 L HA -0.049 4.261 4.340 -0.050 0.000 0.208 207 L C 2.648 179.542 176.870 0.040 0.000 1.095 207 L CA 0.952 55.830 54.840 0.064 0.000 0.770 207 L CB -0.174 41.913 42.059 0.047 0.000 0.914 207 L HN 0.137 nan 8.230 nan 0.000 0.439 208 R N 0.604 121.115 120.500 0.018 0.000 2.075 208 R HA -0.156 4.154 4.340 -0.050 0.000 0.226 208 R C 2.309 178.637 176.300 0.046 0.000 1.114 208 R CA 0.910 57.021 56.100 0.019 0.000 0.972 208 R CB -0.236 30.067 30.300 0.005 0.000 0.869 208 R HN 0.161 nan 8.270 nan 0.000 0.437 209 L N 0.687 121.941 121.223 0.052 0.000 2.197 209 L HA -0.161 4.149 4.340 -0.050 0.000 0.215 209 L C 1.655 178.561 176.870 0.059 0.000 1.095 209 L CA 1.565 56.440 54.840 0.058 0.000 0.764 209 L CB -0.095 42.003 42.059 0.066 0.000 0.897 209 L HN 0.067 nan 8.230 nan 0.000 0.436 210 V N -2.098 117.850 119.914 0.056 0.000 2.500 210 V HA -0.136 3.954 4.120 -0.050 0.000 0.243 210 V C 2.379 178.494 176.094 0.036 0.000 1.039 210 V CA 1.196 63.521 62.300 0.041 0.000 1.053 210 V CB 0.026 31.872 31.823 0.039 0.000 0.695 210 V HN 0.263 nan 8.190 nan 0.000 0.463 211 V N 1.250 121.194 119.914 0.050 0.000 2.392 211 V HA -0.253 3.837 4.120 -0.050 0.000 0.249 211 V C 2.789 178.979 176.094 0.161 0.000 1.059 211 V CA 2.435 64.773 62.300 0.063 0.000 1.051 211 V CB -0.708 31.181 31.823 0.110 0.000 0.658 211 V HN 0.768 nan 8.190 nan 0.000 0.455 212 S N 0.107 115.885 115.700 0.131 0.000 2.355 212 S HA -0.129 4.311 4.470 -0.050 0.000 0.222 212 S C 1.970 176.663 174.600 0.154 0.000 1.031 212 S CA 1.574 59.857 58.200 0.139 0.000 0.993 212 S CB -0.567 62.689 63.200 0.094 0.000 0.859 212 S HN 0.531 nan 8.310 nan 0.000 0.453 213 I N 2.501 123.153 120.570 0.137 0.000 2.226 213 I HA -0.137 4.003 4.170 -0.050 0.000 0.245 213 I C 3.117 179.409 176.117 0.292 0.000 1.100 213 I CA 1.252 62.662 61.300 0.184 0.000 1.374 213 I CB -0.796 37.279 38.000 0.125 0.000 1.057 213 I HN 0.458 nan 8.210 nan 0.000 0.413 214 A N 0.632 123.572 122.820 0.199 0.000 2.019 214 A HA -0.200 4.090 4.320 -0.050 0.000 0.219 214 A C 2.223 180.049 177.584 0.402 0.000 1.164 214 A CA 1.359 53.530 52.037 0.222 0.000 0.644 214 A CB -0.474 18.510 19.000 -0.027 0.000 0.805 214 A HN 0.324 nan 8.150 nan 0.000 0.449 215 K N -0.388 120.264 120.400 0.420 0.000 2.442 215 K HA -0.084 4.206 4.320 -0.050 0.000 0.198 215 K C 0.737 177.446 176.600 0.182 0.000 1.044 215 K CA 1.129 57.639 56.287 0.370 0.000 0.948 215 K CB -0.046 32.605 32.500 0.250 0.000 0.762 215 K HN 0.457 nan 8.250 nan 0.000 0.472 216 K N -0.839 119.660 120.400 0.165 0.000 2.440 216 K HA 0.080 4.370 4.320 -0.050 0.000 0.206 216 K C -0.122 176.292 176.600 -0.311 0.000 1.025 216 K CA 0.058 56.300 56.287 -0.075 0.000 1.135 216 K CB 0.627 33.034 32.500 -0.155 0.000 0.856 216 K HN 0.087 nan 8.250 nan 0.000 0.502 217 Y N 0.290 120.630 120.300 0.066 0.000 2.610 217 Y HA 0.027 4.548 4.550 -0.048 0.000 0.254 217 Y C 0.880 176.816 175.900 0.060 0.000 1.110 217 Y CA -0.696 57.431 58.100 0.046 0.000 1.238 217 Y CB 0.564 39.041 38.460 0.029 0.000 1.322 217 Y HN -0.043 nan 8.280 nan 0.000 0.547 218 T N -2.129 112.537 114.554 0.188 0.000 2.748 218 T HA 0.352 4.671 4.350 -0.050 0.000 0.304 218 T C 1.581 176.326 174.700 0.075 0.000 1.041 218 T CA 0.413 62.599 62.100 0.143 0.000 1.033 218 T CB 0.895 69.827 68.868 0.107 0.000 0.995 218 T HN 0.690 nan 8.240 nan 0.000 0.536 219 G N 0.932 109.767 108.800 0.059 0.000 2.203 219 G HA2 -0.292 3.638 3.960 -0.050 0.000 0.263 219 G HA3 -0.292 3.638 3.960 -0.050 0.000 0.263 219 G C 0.557 175.478 174.900 0.036 0.000 1.012 219 G CA 0.439 45.559 45.100 0.034 0.000 0.749 219 G HN 0.847 nan 8.290 nan 0.000 0.512 220 R N -0.757 119.777 120.500 0.056 0.000 2.613 220 R HA 0.433 4.743 4.340 -0.050 0.000 0.361 220 R C 1.781 178.109 176.300 0.046 0.000 1.072 220 R CA 0.548 56.679 56.100 0.053 0.000 1.089 220 R CB 0.437 30.785 30.300 0.080 0.000 1.343 220 R HN 1.112 nan 8.270 nan 0.000 0.571 221 G N 0.750 109.574 108.800 0.041 0.000 2.308 221 G HA2 -0.242 3.688 3.960 -0.050 0.000 0.221 221 G HA3 -0.242 3.688 3.960 -0.050 0.000 0.221 221 G C 0.040 174.961 174.900 0.035 0.000 1.032 221 G CA -0.569 44.550 45.100 0.031 0.000 0.623 221 G HN 0.167 nan 8.290 nan 0.000 0.506 222 L N 2.701 123.951 121.223 0.047 0.000 2.289 222 L HA 0.559 4.869 4.340 -0.050 0.000 0.285 222 L C 1.356 178.270 176.870 0.073 0.000 1.049 222 L CA -0.142 54.726 54.840 0.046 0.000 0.804 222 L CB 1.639 43.718 42.059 0.034 0.000 1.195 222 L HN 0.512 nan 8.230 nan 0.000 0.428 223 S N 2.288 118.028 115.700 0.067 0.000 2.584 223 S HA 0.037 4.476 4.470 -0.050 0.000 0.270 223 S C 1.134 175.831 174.600 0.162 0.000 1.346 223 S CA -0.295 57.968 58.200 0.105 0.000 1.018 223 S CB 0.543 63.790 63.200 0.077 0.000 0.899 223 S HN 0.593 nan 8.310 nan 0.000 0.542 224 F N 1.149 121.112 119.950 0.022 0.000 2.063 224 F HA -0.208 4.292 4.527 -0.045 0.000 0.298 224 F C 2.113 177.926 175.800 0.022 0.000 1.109 224 F CA 1.800 59.819 58.000 0.032 0.000 1.212 224 F CB -0.250 38.773 39.000 0.039 0.000 0.973 224 F HN 0.617 nan 8.300 nan 0.000 0.480 225 L N 0.863 122.110 121.223 0.039 0.000 1.989 225 L HA -0.289 4.020 4.340 -0.050 0.000 0.211 225 L C 1.931 178.733 176.870 -0.113 0.000 1.071 225 L CA 2.160 56.949 54.840 -0.085 0.000 0.749 225 L CB -1.133 40.909 42.059 -0.028 0.000 0.890 225 L HN 0.093 nan 8.230 nan 0.000 0.431 226 D N -0.579 119.789 120.400 -0.054 0.000 2.182 226 D HA -0.211 4.399 4.640 -0.050 0.000 0.201 226 D C 2.318 178.569 176.300 -0.082 0.000 0.986 226 D CA 1.604 55.570 54.000 -0.057 0.000 0.847 226 D CB -0.170 40.616 40.800 -0.023 0.000 0.942 226 D HN 0.401 nan 8.370 nan 0.000 0.467 227 L N 0.279 121.449 121.223 -0.088 0.000 2.072 227 L HA -0.064 4.246 4.340 -0.050 0.000 0.205 227 L C 2.553 179.322 176.870 -0.167 0.000 1.079 227 L CA 0.533 55.307 54.840 -0.111 0.000 0.752 227 L CB -0.221 41.807 42.059 -0.053 0.000 0.906 227 L HN -0.021 nan 8.230 nan 0.000 0.436 228 I N -0.397 120.027 120.570 -0.243 0.000 2.264 228 I HA -0.334 3.805 4.170 -0.050 0.000 0.248 228 I C 2.563 178.581 176.117 -0.165 0.000 1.111 228 I CA 1.408 62.569 61.300 -0.232 0.000 1.382 228 I CB -0.302 37.519 38.000 -0.299 0.000 1.060 228 I HN 0.399 nan 8.210 nan 0.000 0.418 229 Q N 0.154 119.858 119.800 -0.160 0.000 2.167 229 Q HA -0.168 4.141 4.340 -0.050 0.000 0.202 229 Q C 2.014 177.954 176.000 -0.100 0.000 0.970 229 Q CA 0.976 56.701 55.803 -0.130 0.000 0.855 229 Q CB 0.004 28.671 28.738 -0.117 0.000 0.911 229 Q HN 0.491 nan 8.270 nan 0.000 0.438 230 E N 0.020 120.158 120.200 -0.103 0.000 2.112 230 E HA -0.059 4.261 4.350 -0.050 0.000 0.190 230 E C 2.062 178.604 176.600 -0.097 0.000 0.979 230 E CA 0.983 57.325 56.400 -0.096 0.000 0.814 230 E CB -0.218 29.416 29.700 -0.109 0.000 0.762 230 E HN 0.426 nan 8.360 nan 0.000 0.460 231 G N 2.198 110.933 108.800 -0.109 0.000 2.421 231 G HA2 -0.269 3.661 3.960 -0.050 0.000 0.216 231 G HA3 -0.269 3.661 3.960 -0.050 0.000 0.216 231 G C 1.526 176.398 174.900 -0.046 0.000 1.171 231 G CA 0.637 45.684 45.100 -0.088 0.000 0.775 231 G HN 0.171 nan 8.290 nan 0.000 0.543 232 N N 0.743 119.416 118.700 -0.045 0.000 2.104 232 N HA -0.112 4.598 4.740 -0.050 0.000 0.190 232 N C 2.404 177.901 175.510 -0.022 0.000 1.024 232 N CA 1.256 54.294 53.050 -0.020 0.000 0.853 232 N CB -0.416 38.050 38.487 -0.035 0.000 1.008 232 N HN 0.500 nan 8.380 nan 0.000 0.424 233 Q N -0.461 119.316 119.800 -0.038 0.000 2.224 233 Q HA 0.022 4.332 4.340 -0.050 0.000 0.203 233 Q C 2.099 178.082 176.000 -0.027 0.000 0.970 233 Q CA 1.169 56.951 55.803 -0.035 0.000 0.865 233 Q CB -0.215 28.500 28.738 -0.037 0.000 0.922 233 Q HN 0.414 nan 8.270 nan 0.000 0.445 234 G N 0.969 109.761 108.800 -0.014 0.000 2.422 234 G HA2 -0.222 3.708 3.960 -0.050 0.000 0.218 234 G HA3 -0.222 3.708 3.960 -0.050 0.000 0.218 234 G C 1.357 176.268 174.900 0.019 0.000 1.140 234 G CA 0.425 45.544 45.100 0.032 0.000 0.775 234 G HN 0.255 nan 8.290 nan 0.000 0.545 235 L N 0.671 121.899 121.223 0.010 0.000 2.109 235 L HA 0.123 4.432 4.340 -0.050 0.000 0.207 235 L C 2.484 179.367 176.870 0.022 0.000 1.086 235 L CA 1.076 55.939 54.840 0.038 0.000 0.760 235 L CB -0.275 41.827 42.059 0.072 0.000 0.910 235 L HN 0.057 nan 8.230 nan 0.000 0.437 236 I N -0.135 120.427 120.570 -0.014 0.000 2.142 236 I HA -0.270 3.870 4.170 -0.050 0.000 0.240 236 I C 2.655 178.708 176.117 -0.106 0.000 1.078 236 I CA 1.376 62.657 61.300 -0.033 0.000 1.343 236 I CB -1.172 36.807 38.000 -0.036 0.000 1.046 236 I HN 0.350 nan 8.210 nan 0.000 0.405 237 R N 0.485 120.864 120.500 -0.201 0.000 2.159 237 R HA -0.154 4.155 4.340 -0.050 0.000 0.237 237 R C 2.287 178.167 176.300 -0.701 0.000 1.131 237 R CA 1.452 57.288 56.100 -0.439 0.000 0.982 237 R CB -0.267 29.711 30.300 -0.537 0.000 0.868 237 R HN 0.412 nan 8.270 nan 0.000 0.453 238 A N 0.461 122.946 122.820 -0.557 0.000 1.854 238 A HA -0.099 4.191 4.320 -0.050 0.000 0.214 238 A C 2.211 179.859 177.584 0.105 0.000 1.192 238 A CA 1.225 52.955 52.037 -0.513 0.000 0.611 238 A CB -0.799 18.017 19.000 -0.307 0.000 0.832 238 A HN 0.211 nan 8.150 nan 0.000 0.442 239 V N 0.435 120.495 119.914 0.242 0.000 2.469 239 V HA -0.278 3.811 4.120 -0.050 0.000 0.251 239 V C 2.048 178.292 176.094 0.250 0.000 1.064 239 V CA 2.892 65.392 62.300 0.333 0.000 1.066 239 V CB -0.623 31.291 31.823 0.152 0.000 0.667 239 V HN 0.708 nan 8.190 nan 0.000 0.461 240 E N -0.363 119.903 120.200 0.110 0.000 2.051 240 E HA -0.112 4.208 4.350 -0.050 0.000 0.189 240 E C 2.055 178.733 176.600 0.131 0.000 0.979 240 E CA 1.024 57.472 56.400 0.081 0.000 0.803 240 E CB -0.135 29.558 29.700 -0.012 0.000 0.761 240 E HN 0.535 nan 8.360 nan 0.000 0.451 241 K N 0.310 120.779 120.400 0.114 0.000 2.487 241 K HA 0.033 4.322 4.320 -0.050 0.000 0.192 241 K C 0.051 176.886 176.600 0.392 0.000 1.027 241 K CA -0.192 56.221 56.287 0.210 0.000 1.054 241 K CB 0.061 32.664 32.500 0.172 0.000 0.824 241 K HN -0.015 nan 8.250 nan 0.000 0.510 242 F N 3.530 123.672 119.950 0.320 0.000 2.443 242 F HA 0.004 4.496 4.527 -0.057 0.000 0.353 242 F C 0.337 176.219 175.800 0.137 0.000 1.101 242 F CA -1.053 57.103 58.000 0.260 0.000 1.226 242 F CB 0.612 39.906 39.000 0.490 0.000 1.140 242 F HN -0.005 nan 8.300 nan 0.000 0.557 243 E N 6.879 126.601 120.200 -0.796 0.000 2.028 243 E HA 0.021 4.341 4.350 -0.050 0.000 0.266 243 E C 0.088 176.106 176.600 -0.969 0.000 0.962 243 E CA -0.431 55.558 56.400 -0.685 0.000 0.784 243 E CB -0.063 29.353 29.700 -0.473 0.000 1.114 243 E HN 0.890 nan 8.360 nan 0.000 0.414 244 Y N 1.973 121.927 120.300 -0.576 0.000 2.403 244 Y HA -0.038 4.484 4.550 -0.046 0.000 0.291 244 Y C 1.241 177.040 175.900 -0.168 0.000 1.143 244 Y CA 0.611 58.546 58.100 -0.274 0.000 1.257 244 Y CB -0.027 38.426 38.460 -0.011 0.000 0.984 244 Y HN 0.058 nan 8.280 nan 0.000 0.550 245 K N 1.610 121.503 120.400 -0.845 0.000 2.632 245 K HA 0.028 4.318 4.320 -0.050 0.000 0.196 245 K C -0.037 176.387 176.600 -0.292 0.000 1.023 245 K CA 0.284 56.195 56.287 -0.626 0.000 1.098 245 K CB -0.263 31.831 32.500 -0.678 0.000 0.862 245 K HN 0.481 nan 8.250 nan 0.000 0.504 246 R N -1.368 119.004 120.500 -0.214 0.000 2.725 246 R HA 0.257 4.567 4.340 -0.050 0.000 0.277 246 R C -0.016 176.315 176.300 0.052 0.000 0.987 246 R CA -0.431 55.616 56.100 -0.088 0.000 0.901 246 R CB 1.389 31.621 30.300 -0.113 0.000 1.207 246 R HN 0.017 nan 8.270 nan 0.000 0.463 247 G N 3.017 111.868 108.800 0.085 0.000 3.263 247 G HA2 0.077 4.007 3.960 -0.050 0.000 0.246 247 G HA3 0.077 4.007 3.960 -0.050 0.000 0.246 247 G C -0.838 174.219 174.900 0.262 0.000 0.982 247 G CA 0.104 45.294 45.100 0.149 0.000 1.897 247 G HN 0.370 nan 8.290 nan 0.000 0.624 248 F N 1.116 121.161 119.950 0.159 0.000 2.538 248 F HA 0.737 5.232 4.527 -0.053 0.000 0.325 248 F C 0.242 176.239 175.800 0.328 0.000 1.066 248 F CA -1.635 56.490 58.000 0.210 0.000 0.946 248 F CB 1.742 40.850 39.000 0.179 0.000 1.199 248 F HN 0.199 nan 8.300 nan 0.000 0.473 249 A N 4.672 127.015 122.820 -0.795 0.000 2.371 249 A HA 0.261 4.551 4.320 -0.050 0.000 0.257 249 A C 0.213 177.531 177.584 -0.443 0.000 1.089 249 A CA -0.315 51.441 52.037 -0.468 0.000 0.794 249 A CB -0.145 18.595 19.000 -0.433 0.000 1.029 249 A HN 0.983 nan 8.150 nan 0.000 0.488 250 F N 2.449 122.224 119.950 -0.291 0.000 2.187 250 F HA -0.114 4.398 4.527 -0.025 0.000 0.295 250 F C 2.541 178.254 175.800 -0.145 0.000 1.091 250 F CA 2.248 60.021 58.000 -0.379 0.000 1.308 250 F CB -0.159 38.609 39.000 -0.387 0.000 1.030 250 F HN 0.585 nan 8.300 nan 0.000 0.487 251 S N -0.895 114.763 115.700 -0.071 0.000 2.400 251 S HA -0.211 4.229 4.470 -0.050 0.000 0.232 251 S C 1.874 176.402 174.600 -0.121 0.000 1.025 251 S CA 1.789 59.941 58.200 -0.080 0.000 0.993 251 S CB -1.302 61.905 63.200 0.012 0.000 0.808 251 S HN 0.463 nan 8.310 nan 0.000 0.478 252 T N 0.895 115.374 114.554 -0.125 0.000 2.732 252 T HA -0.007 4.313 4.350 -0.050 0.000 0.261 252 T C 1.469 176.334 174.700 0.275 0.000 1.040 252 T CA 1.274 63.405 62.100 0.051 0.000 1.145 252 T CB -0.709 68.162 68.868 0.005 0.000 0.866 252 T HN 0.472 nan 8.240 nan 0.000 0.427 253 Y N 2.681 123.154 120.300 0.288 0.000 2.030 253 Y HA -0.189 4.326 4.550 -0.058 0.000 0.274 253 Y C 2.669 178.670 175.900 0.167 0.000 1.153 253 Y CA 1.159 59.485 58.100 0.378 0.000 1.115 253 Y CB -1.235 37.492 38.460 0.445 0.000 0.969 253 Y HN 0.184 nan 8.280 nan 0.000 0.488 254 A N -0.548 122.059 122.820 -0.355 0.000 1.915 254 A HA -0.318 3.971 4.320 -0.050 0.000 0.220 254 A C 2.284 179.811 177.584 -0.095 0.000 1.198 254 A CA 2.896 54.668 52.037 -0.441 0.000 0.647 254 A CB -1.576 16.897 19.000 -0.879 0.000 0.825 254 A HN 0.599 nan 8.150 nan 0.000 0.456 255 T N -1.820 112.712 114.554 -0.037 0.000 2.624 255 T HA -0.269 4.051 4.350 -0.050 0.000 0.268 255 T C 1.395 176.134 174.700 0.065 0.000 1.041 255 T CA 1.827 63.949 62.100 0.036 0.000 1.159 255 T CB -0.415 68.496 68.868 0.072 0.000 0.863 255 T HN 0.741 nan 8.240 nan 0.000 0.434 256 W N 0.322 121.572 121.300 -0.084 0.000 2.317 256 W HA -0.197 4.429 4.660 -0.057 0.000 0.318 256 W C 1.870 178.258 176.519 -0.218 0.000 1.227 256 W CA 1.181 58.426 57.345 -0.168 0.000 1.269 256 W CB -0.707 28.603 29.460 -0.250 0.000 1.155 256 W HN 0.325 nan 8.180 nan 0.000 0.484 257 W N 0.191 121.467 121.300 -0.040 0.000 2.335 257 W HA -0.186 4.456 4.660 -0.029 0.000 0.311 257 W C 2.406 178.762 176.519 -0.273 0.000 1.213 257 W CA 1.853 59.079 57.345 -0.197 0.000 1.274 257 W CB -1.007 28.369 29.460 -0.140 0.000 1.148 257 W HN -0.183 nan 8.180 nan 0.000 0.498 258 I N -0.157 120.436 120.570 0.038 0.000 2.194 258 I HA -0.354 3.785 4.170 -0.050 0.000 0.246 258 I C 2.507 178.516 176.117 -0.180 0.000 1.093 258 I CA 1.504 62.772 61.300 -0.053 0.000 1.355 258 I CB -0.668 37.316 38.000 -0.028 0.000 1.046 258 I HN -0.068 nan 8.210 nan 0.000 0.413 259 R N 1.570 121.935 120.500 -0.226 0.000 2.126 259 R HA -0.257 4.053 4.340 -0.050 0.000 0.224 259 R C 2.299 178.340 176.300 -0.431 0.000 1.128 259 R CA 2.311 58.230 56.100 -0.302 0.000 0.895 259 R CB -0.500 29.643 30.300 -0.262 0.000 0.817 259 R HN 0.458 nan 8.270 nan 0.000 0.435 260 Q N -0.274 119.160 119.800 -0.611 0.000 2.437 260 Q HA 0.057 4.367 4.340 -0.050 0.000 0.210 260 Q C 1.556 177.322 176.000 -0.389 0.000 0.972 260 Q CA 1.501 56.958 55.803 -0.577 0.000 0.903 260 Q CB -0.317 27.874 28.738 -0.911 0.000 0.967 260 Q HN 0.426 nan 8.270 nan 0.000 0.486 261 A N 0.927 123.560 122.820 -0.311 0.000 1.898 261 A HA 0.034 4.324 4.320 -0.050 0.000 0.214 261 A C 2.101 179.564 177.584 -0.202 0.000 1.183 261 A CA 0.985 52.917 52.037 -0.174 0.000 0.622 261 A CB -0.455 18.497 19.000 -0.080 0.000 0.824 261 A HN 0.383 nan 8.150 nan 0.000 0.444 262 I N 1.087 121.481 120.570 -0.294 0.000 2.142 262 I HA -0.255 3.885 4.170 -0.050 0.000 0.240 262 I C 2.012 177.925 176.117 -0.339 0.000 1.078 262 I CA 1.778 62.859 61.300 -0.365 0.000 1.343 262 I CB -0.513 37.111 38.000 -0.628 0.000 1.046 262 I HN 0.574 nan 8.210 nan 0.000 0.405 263 N N 0.726 119.200 118.700 -0.377 0.000 2.521 263 N HA -0.162 4.548 4.740 -0.050 0.000 0.188 263 N C 1.638 177.071 175.510 -0.128 0.000 1.146 263 N CA 0.550 53.482 53.050 -0.195 0.000 0.893 263 N CB -0.344 38.085 38.487 -0.096 0.000 0.975 263 N HN 0.210 nan 8.380 nan 0.000 0.451 264 R N 0.198 120.608 120.500 -0.149 0.000 2.173 264 R HA 0.266 4.576 4.340 -0.050 0.000 0.208 264 R C 1.409 177.665 176.300 -0.075 0.000 1.035 264 R CA 0.853 56.893 56.100 -0.100 0.000 1.004 264 R CB -0.255 29.983 30.300 -0.104 0.000 0.917 264 R HN 0.320 nan 8.270 nan 0.000 0.462 265 A N 1.505 124.271 122.820 -0.091 0.000 1.970 265 A HA -0.013 4.277 4.320 -0.050 0.000 0.216 265 A C 1.978 179.533 177.584 -0.048 0.000 1.170 265 A CA 0.941 52.937 52.037 -0.068 0.000 0.645 265 A CB -0.321 18.629 19.000 -0.082 0.000 0.816 265 A HN 0.453 nan 8.150 nan 0.000 0.447 266 I N -4.509 116.032 120.570 -0.049 0.000 3.793 266 I HA 0.408 4.548 4.170 -0.050 0.000 0.315 266 I C 1.406 177.518 176.117 -0.008 0.000 1.275 266 I CA 0.775 62.066 61.300 -0.015 0.000 1.214 266 I CB 0.232 38.241 38.000 0.014 0.000 1.018 266 I HN 0.120 nan 8.210 nan 0.000 0.439 267 A N 0.200 123.007 122.820 -0.022 0.000 2.390 267 A HA 0.193 4.483 4.320 -0.050 0.000 0.232 267 A C 0.886 178.461 177.584 -0.014 0.000 1.233 267 A CA -0.028 52.000 52.037 -0.015 0.000 0.907 267 A CB -0.124 18.862 19.000 -0.023 0.000 0.967 267 A HN 0.295 nan 8.150 nan 0.000 0.512 268 D N 0.185 120.575 120.400 -0.017 0.000 2.561 268 D HA 0.203 4.813 4.640 -0.050 0.000 0.232 268 D C 0.471 176.766 176.300 -0.008 0.000 1.198 268 D CA 0.400 54.392 54.000 -0.013 0.000 0.826 268 D CB 0.607 41.396 40.800 -0.017 0.000 0.992 268 D HN 0.607 nan 8.370 nan 0.000 0.490 269 Q N -1.532 118.265 119.800 -0.005 0.000 1.982 269 Q HA 0.368 4.678 4.340 -0.050 0.000 0.208 269 Q C 0.777 176.778 176.000 0.001 0.000 0.751 269 Q CA -0.069 55.733 55.803 -0.002 0.000 0.914 269 Q CB 1.312 30.050 28.738 0.000 0.000 1.207 269 Q HN 0.083 nan 8.270 nan 0.000 0.433 270 A N -0.023 122.797 122.820 0.000 0.000 1.791 270 A HA 0.376 4.665 4.320 -0.050 0.000 0.177 270 A C -0.042 177.543 177.584 0.003 0.000 1.851 270 A CA -0.281 51.758 52.037 0.003 0.000 1.130 270 A CB 0.289 19.293 19.000 0.006 0.000 0.958 270 A HN 0.016 nan 8.150 nan 0.000 0.637 271 R N 0.000 120.501 120.500 0.002 0.000 2.786 271 R HA 0.000 4.310 4.340 -0.050 0.000 0.208 271 R CA 0.000 56.101 56.100 0.002 0.000 0.921 271 R CB 0.000 30.300 30.300 0.000 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535