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 2o7l_1_A DATA FIRST_RESID 93 DATA SEQUENCE AGPVTWVMMI ACVVVFIAMQ ILGDQEVMLW LAWPFDPTLK FEFWRYFTHA DATA SEQUENCE LMHFSLMHIL FNLLWWWYLG GAVEKRLGSG KLIVITLISA LLSGYVQQKF DATA SEQUENCE SGPWFGGLSG VVYALMGYVW LRGERDPQSG IYLQRGLIIF ALIWIVAGWF DATA SEQUENCE DLXXXXXANG AHIAGLAVGL AMAFVDSLNA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 93 A C 0.000 177.669 177.584 0.142 0.000 1.274 93 A CA 0.000 52.154 52.037 0.195 0.000 0.836 93 A CB 0.000 19.247 19.000 0.412 0.000 0.831 94 G N 1.803 110.671 108.800 0.113 0.000 2.771 94 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 94 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 94 G C -0.645 174.362 174.900 0.178 0.000 1.233 94 G CA -0.179 44.984 45.100 0.105 0.000 0.858 94 G HN 0.540 nan 8.290 nan 0.000 0.591 95 P HA -0.083 nan 4.420 nan 0.000 0.220 95 P C 1.755 179.215 177.300 0.267 0.000 1.148 95 P CA 0.738 63.965 63.100 0.213 0.000 0.803 95 P CB 0.147 31.929 31.700 0.137 0.000 0.782 96 V N 0.128 120.179 119.914 0.228 0.000 2.535 96 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 96 V C 2.622 178.979 176.094 0.439 0.000 1.045 96 V CA 2.228 64.692 62.300 0.273 0.000 1.058 96 V CB -1.746 30.208 31.823 0.218 0.000 0.689 96 V HN 0.150 nan 8.190 nan 0.000 0.461 97 T N -0.484 114.294 114.554 0.373 0.000 2.746 97 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 97 T C 1.549 176.639 174.700 0.649 0.000 1.039 97 T CA 1.760 64.142 62.100 0.470 0.000 1.142 97 T CB -0.291 68.689 68.868 0.186 0.000 0.866 97 T HN 0.723 nan 8.240 nan 0.000 0.444 98 W N 1.778 123.233 121.300 0.258 0.000 2.378 98 W HA -0.148 4.512 4.660 0.000 0.000 0.313 98 W C 1.835 178.430 176.519 0.126 0.000 1.197 98 W CA 0.652 58.092 57.345 0.157 0.000 1.304 98 W CB -0.603 28.911 29.460 0.090 0.000 1.148 98 W HN 0.022 nan 8.180 nan 0.000 0.494 99 V N 2.111 122.067 119.914 0.071 0.000 2.324 99 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 99 V C 2.400 178.400 176.094 -0.157 0.000 1.060 99 V CA 2.535 64.769 62.300 -0.111 0.000 1.042 99 V CB -1.082 30.776 31.823 0.059 0.000 0.650 99 V HN 0.253 nan 8.190 nan 0.000 0.450 100 M N -0.563 119.016 119.600 -0.035 0.000 2.117 100 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 100 M C 2.025 178.136 176.300 -0.315 0.000 1.065 100 M CA 1.971 57.141 55.300 -0.216 0.000 1.114 100 M CB -0.517 31.820 32.600 -0.438 0.000 1.361 100 M HN 0.220 nan 8.290 nan 0.000 0.408 101 M N -0.933 118.531 119.600 -0.227 0.000 2.086 101 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 101 M C 2.278 178.347 176.300 -0.384 0.000 1.067 101 M CA 1.713 56.852 55.300 -0.268 0.000 1.116 101 M CB -0.568 31.944 32.600 -0.147 0.000 1.348 101 M HN 0.330 nan 8.290 nan 0.000 0.407 102 I N 0.090 120.305 120.570 -0.592 0.000 2.226 102 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 102 I C 2.545 178.467 176.117 -0.324 0.000 1.100 102 I CA 1.371 62.316 61.300 -0.591 0.000 1.374 102 I CB -0.185 37.297 38.000 -0.864 0.000 1.057 102 I HN 0.264 nan 8.210 nan 0.000 0.413 103 A N -0.563 122.097 122.820 -0.267 0.000 1.933 103 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 103 A C 2.378 179.895 177.584 -0.111 0.000 1.175 103 A CA 1.715 53.655 52.037 -0.162 0.000 0.628 103 A CB -1.200 17.719 19.000 -0.135 0.000 0.814 103 A HN 0.575 nan 8.150 nan 0.000 0.444 104 C N -1.387 117.837 119.300 -0.128 0.000 2.440 104 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 104 C C 2.743 177.727 174.990 -0.010 0.000 1.295 104 C CA 1.013 60.010 59.018 -0.035 0.000 1.738 104 C CB -1.150 26.548 27.740 -0.071 0.000 1.987 104 C HN 0.463 nan 8.230 nan 0.000 0.492 105 V N 0.299 120.157 119.914 -0.093 0.000 2.307 105 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 105 V C 2.426 178.536 176.094 0.026 0.000 1.045 105 V CA 1.961 64.231 62.300 -0.049 0.000 1.024 105 V CB -0.627 31.119 31.823 -0.129 0.000 0.651 105 V HN 0.428 nan 8.190 nan 0.000 0.449 106 V N -0.347 119.542 119.914 -0.041 0.000 2.287 106 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 106 V C 2.433 178.517 176.094 -0.016 0.000 1.053 106 V CA 2.067 64.344 62.300 -0.039 0.000 1.027 106 V CB -0.443 31.334 31.823 -0.076 0.000 0.646 106 V HN 0.389 nan 8.190 nan 0.000 0.447 107 V N -0.723 119.189 119.914 -0.003 0.000 2.287 107 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 107 V C 2.153 178.263 176.094 0.027 0.000 1.053 107 V CA 2.586 64.885 62.300 -0.000 0.000 1.027 107 V CB -0.728 31.105 31.823 0.017 0.000 0.646 107 V HN 0.581 nan 8.190 nan 0.000 0.447 108 F N 0.175 120.093 119.950 -0.053 0.000 2.154 108 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 108 F C 2.112 177.882 175.800 -0.050 0.000 1.087 108 F CA 1.862 59.835 58.000 -0.045 0.000 1.274 108 F CB -0.094 38.890 39.000 -0.026 0.000 1.009 108 F HN 0.074 nan 8.300 nan 0.000 0.485 109 I N -0.130 120.441 120.570 0.001 0.000 2.202 109 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 109 I C 2.694 178.727 176.117 -0.141 0.000 1.091 109 I CA 1.079 62.331 61.300 -0.080 0.000 1.368 109 I CB -0.908 37.084 38.000 -0.012 0.000 1.058 109 I HN 0.192 nan 8.210 nan 0.000 0.410 110 A N 0.603 123.355 122.820 -0.114 0.000 1.978 110 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 110 A C 2.330 179.820 177.584 -0.155 0.000 1.170 110 A CA 1.719 53.679 52.037 -0.128 0.000 0.636 110 A CB -0.578 18.348 19.000 -0.124 0.000 0.810 110 A HN 0.386 nan 8.150 nan 0.000 0.448 111 M N -1.336 118.143 119.600 -0.203 0.000 2.254 111 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 111 M C 2.218 178.363 176.300 -0.259 0.000 1.066 111 M CA 0.933 56.094 55.300 -0.232 0.000 1.123 111 M CB -0.206 32.215 32.600 -0.299 0.000 1.388 111 M HN 0.296 nan 8.290 nan 0.000 0.425 112 Q N 0.547 120.147 119.800 -0.333 0.000 2.083 112 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 112 Q C 1.927 177.836 176.000 -0.153 0.000 0.969 112 Q CA 1.385 57.028 55.803 -0.266 0.000 0.838 112 Q CB -0.435 28.140 28.738 -0.273 0.000 0.900 112 Q HN 0.561 nan 8.270 nan 0.000 0.436 113 I N 0.277 120.765 120.570 -0.136 0.000 2.060 113 I HA -0.262 3.908 4.170 -0.000 0.000 0.233 113 I C 1.857 177.923 176.117 -0.085 0.000 1.054 113 I CA 1.146 62.388 61.300 -0.097 0.000 1.318 113 I CB -0.406 37.539 38.000 -0.091 0.000 1.054 113 I HN 0.097 nan 8.210 nan 0.000 0.395 114 L N 0.694 121.862 121.223 -0.092 0.000 2.610 114 L HA 0.259 4.599 4.340 -0.000 0.000 0.232 114 L C 0.891 177.725 176.870 -0.060 0.000 1.149 114 L CA 0.143 54.938 54.840 -0.075 0.000 0.872 114 L CB -1.386 40.619 42.059 -0.090 0.000 0.992 114 L HN 0.523 nan 8.230 nan 0.000 0.447 115 G N 0.321 109.078 108.800 -0.071 0.000 2.705 115 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 115 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 115 G C -0.217 174.661 174.900 -0.037 0.000 1.285 115 G CA -0.293 44.777 45.100 -0.050 0.000 0.800 115 G HN 0.099 nan 8.290 nan 0.000 0.611 116 D N 0.236 120.635 120.400 -0.003 0.000 2.084 116 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 116 D C 2.476 178.828 176.300 0.086 0.000 0.990 116 D CA 1.540 55.571 54.000 0.052 0.000 0.826 116 D CB -0.077 40.842 40.800 0.199 0.000 0.971 116 D HN 0.419 nan 8.370 nan 0.000 0.453 117 Q N 0.538 120.371 119.800 0.054 0.000 2.062 117 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 117 Q C 2.042 178.082 176.000 0.066 0.000 0.996 117 Q CA 1.258 57.070 55.803 0.016 0.000 0.859 117 Q CB -0.338 28.368 28.738 -0.053 0.000 0.920 117 Q HN 0.327 nan 8.270 nan 0.000 0.415 118 E N -0.442 119.791 120.200 0.055 0.000 2.058 118 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 118 E C 2.169 178.854 176.600 0.142 0.000 0.997 118 E CA 0.979 57.436 56.400 0.094 0.000 0.801 118 E CB -0.265 29.453 29.700 0.030 0.000 0.746 118 E HN 0.169 nan 8.360 nan 0.000 0.450 119 V N 1.304 121.260 119.914 0.071 0.000 2.295 119 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 119 V C 2.533 178.758 176.094 0.218 0.000 1.049 119 V CA 1.755 64.098 62.300 0.072 0.000 1.024 119 V CB -0.476 31.342 31.823 -0.009 0.000 0.648 119 V HN 0.295 nan 8.190 nan 0.000 0.447 120 M N -1.019 118.719 119.600 0.230 0.000 2.202 120 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 120 M C 2.191 178.745 176.300 0.423 0.000 1.063 120 M CA 1.614 57.105 55.300 0.318 0.000 1.097 120 M CB -0.522 32.304 32.600 0.378 0.000 1.382 120 M HN 0.324 nan 8.290 nan 0.000 0.413 121 L N -1.031 120.447 121.223 0.426 0.000 2.187 121 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 121 L C 1.458 178.706 176.870 0.629 0.000 1.100 121 L CA 1.999 57.160 54.840 0.535 0.000 0.765 121 L CB -0.360 41.983 42.059 0.474 0.000 0.904 121 L HN 0.330 nan 8.230 nan 0.000 0.437 122 W N -2.139 119.340 121.300 0.299 0.000 2.699 122 W HA 0.232 4.892 4.660 0.000 0.000 0.265 122 W C 2.001 178.759 176.519 0.398 0.000 1.210 122 W CA 0.086 57.615 57.345 0.308 0.000 1.414 122 W CB -0.053 29.518 29.460 0.184 0.000 1.043 122 W HN -0.128 nan 8.180 nan 0.000 0.599 123 L N -0.197 121.338 121.223 0.519 0.000 2.556 123 L HA 0.386 4.726 4.340 -0.000 0.000 0.226 123 L C 1.328 178.352 176.870 0.257 0.000 1.089 123 L CA -0.171 54.912 54.840 0.406 0.000 0.864 123 L CB -0.920 41.301 42.059 0.270 0.000 1.067 123 L HN -0.220 nan 8.230 nan 0.000 0.477 124 A N 0.005 122.961 122.820 0.226 0.000 2.406 124 A HA -0.030 4.290 4.320 -0.000 0.000 0.243 124 A C -0.303 177.260 177.584 -0.035 0.000 1.082 124 A CA -0.364 51.713 52.037 0.066 0.000 0.786 124 A CB 0.076 19.101 19.000 0.041 0.000 1.029 124 A HN 0.299 nan 8.150 nan 0.000 0.495 125 W N 1.652 122.724 121.300 -0.380 0.000 2.314 125 W HA 0.128 4.788 4.660 -0.001 0.000 0.339 125 W C -2.495 173.765 176.519 -0.433 0.000 1.293 125 W CA -1.331 55.769 57.345 -0.408 0.000 1.288 125 W CB -0.051 29.170 29.460 -0.398 0.000 1.186 125 W HN 0.410 nan 8.180 nan 0.000 0.566 126 P HA -0.200 nan 4.420 nan 0.000 0.257 126 P C -0.193 176.924 177.300 -0.305 0.000 1.153 126 P CA 1.029 63.771 63.100 -0.598 0.000 0.762 126 P CB -0.396 30.890 31.700 -0.689 0.000 0.743 127 F N 0.559 120.318 119.950 -0.319 0.000 2.654 127 F HA 0.561 5.088 4.527 -0.000 0.000 0.303 127 F C -0.037 175.666 175.800 -0.160 0.000 1.099 127 F CA -0.642 57.170 58.000 -0.312 0.000 1.270 127 F CB 0.288 38.950 39.000 -0.563 0.000 1.024 127 F HN 0.081 nan 8.300 nan 0.000 0.548 128 D N -0.594 119.603 120.400 -0.339 0.000 2.706 128 D HA 0.283 4.923 4.640 -0.000 0.000 0.225 128 D C -2.308 173.810 176.300 -0.304 0.000 1.241 128 D CA -1.551 52.315 54.000 -0.224 0.000 0.784 128 D CB 2.154 42.851 40.800 -0.172 0.000 1.521 128 D HN -0.341 nan 8.370 nan 0.000 0.461 129 P HA -0.170 nan 4.420 nan 0.000 0.217 129 P C 1.062 178.143 177.300 -0.365 0.000 1.151 129 P CA 1.844 64.778 63.100 -0.275 0.000 0.849 129 P CB -0.036 31.554 31.700 -0.185 0.000 0.787 130 T N -3.607 110.764 114.554 -0.304 0.000 3.025 130 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 130 T C 1.385 175.845 174.700 -0.400 0.000 1.126 130 T CA 0.965 62.883 62.100 -0.302 0.000 1.105 130 T CB -0.914 67.823 68.868 -0.218 0.000 0.884 130 T HN 0.122 nan 8.240 nan 0.000 0.522 131 L N -0.980 119.933 121.223 -0.516 0.000 2.664 131 L HA 0.389 4.729 4.340 -0.000 0.000 0.233 131 L C 2.478 178.930 176.870 -0.697 0.000 1.113 131 L CA -0.265 54.200 54.840 -0.626 0.000 0.896 131 L CB -0.237 41.353 42.059 -0.782 0.000 1.163 131 L HN 0.085 nan 8.230 nan 0.000 0.497 132 K N 1.442 121.432 120.400 -0.683 0.000 2.117 132 K HA -0.219 4.101 4.320 -0.000 0.000 0.215 132 K C 1.240 177.426 176.600 -0.691 0.000 1.053 132 K CA 2.088 57.940 56.287 -0.725 0.000 0.935 132 K CB -0.173 31.704 32.500 -1.038 0.000 0.719 132 K HN 0.271 nan 8.250 nan 0.000 0.460 133 F N 0.470 120.096 119.950 -0.540 0.000 2.645 133 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 133 F C -0.117 175.004 175.800 -1.132 0.000 1.115 133 F CA -0.542 56.946 58.000 -0.854 0.000 1.355 133 F CB 0.454 39.213 39.000 -0.403 0.000 1.026 133 F HN -0.127 nan 8.300 nan 0.000 0.536 134 E N 0.861 120.517 120.200 -0.906 0.000 1.986 134 E HA 0.101 4.451 4.350 -0.000 0.000 0.264 134 E C 0.204 176.099 176.600 -1.176 0.000 1.023 134 E CA -0.414 55.310 56.400 -1.126 0.000 0.834 134 E CB 0.248 29.112 29.700 -1.395 0.000 1.111 134 E HN 0.300 nan 8.360 nan 0.000 0.417 135 F N 0.609 120.391 119.950 -0.281 0.000 2.250 135 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 135 F C 2.035 177.917 175.800 0.137 0.000 1.077 135 F CA 0.824 58.864 58.000 0.066 0.000 1.348 135 F CB -0.527 38.612 39.000 0.232 0.000 1.040 135 F HN 0.630 nan 8.300 nan 0.000 0.509 136 W N 1.011 122.477 121.300 0.275 0.000 2.374 136 W HA -0.104 4.556 4.660 0.000 0.000 0.288 136 W C 1.915 178.538 176.519 0.175 0.000 1.218 136 W CA 0.724 58.224 57.345 0.259 0.000 1.245 136 W CB -1.301 28.243 29.460 0.141 0.000 1.126 136 W HN -0.169 nan 8.180 nan 0.000 0.545 137 R N -0.303 119.831 120.500 -0.610 0.000 2.200 137 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 137 R C 1.692 177.687 176.300 -0.509 0.000 1.127 137 R CA 1.697 57.459 56.100 -0.562 0.000 0.989 137 R CB -0.803 28.916 30.300 -0.968 0.000 0.869 137 R HN 0.367 nan 8.270 nan 0.000 0.459 138 Y N -1.569 118.502 120.300 -0.381 0.000 2.561 138 Y HA -0.047 4.502 4.550 -0.000 0.000 0.291 138 Y C 1.074 176.758 175.900 -0.361 0.000 1.141 138 Y CA 0.560 58.254 58.100 -0.678 0.000 1.303 138 Y CB 0.254 38.205 38.460 -0.848 0.000 1.015 138 Y HN -0.006 nan 8.280 nan 0.000 0.547 139 F N -2.591 117.452 119.950 0.155 0.000 2.619 139 F HA 0.014 4.541 4.527 0.000 0.000 0.281 139 F C 2.367 178.014 175.800 -0.254 0.000 1.065 139 F CA 0.639 58.641 58.000 0.002 0.000 1.304 139 F CB -0.865 38.192 39.000 0.095 0.000 1.059 139 F HN -0.170 nan 8.300 nan 0.000 0.648 140 T N -1.610 113.041 114.554 0.161 0.000 3.025 140 T HA -0.236 4.114 4.350 -0.000 0.000 0.270 140 T C 1.465 176.180 174.700 0.025 0.000 1.126 140 T CA 1.760 63.932 62.100 0.120 0.000 1.105 140 T CB -1.146 67.906 68.868 0.308 0.000 0.884 140 T HN 0.561 nan 8.240 nan 0.000 0.522 141 H N 0.826 120.007 119.070 0.185 0.000 2.491 141 H HA 0.479 5.035 4.556 0.000 0.000 0.290 141 H C 2.126 177.559 175.328 0.176 0.000 1.050 141 H CA 0.645 56.770 56.048 0.128 0.000 1.309 141 H CB -0.714 29.101 29.762 0.088 0.000 1.392 141 H HN 0.476 nan 8.280 nan 0.000 0.554 142 A N 0.792 123.521 122.820 -0.152 0.000 2.167 142 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 142 A C 1.643 179.209 177.584 -0.030 0.000 1.151 142 A CA 0.630 52.685 52.037 0.031 0.000 0.735 142 A CB -0.255 18.756 19.000 0.018 0.000 0.802 142 A HN 0.339 nan 8.150 nan 0.000 0.467 143 L N -0.804 120.397 121.223 -0.036 0.000 2.509 143 L HA 0.253 4.593 4.340 -0.000 0.000 0.222 143 L C 0.891 177.745 176.870 -0.026 0.000 1.123 143 L CA 0.784 55.615 54.840 -0.015 0.000 0.856 143 L CB -0.545 41.514 42.059 -0.001 0.000 0.985 143 L HN 0.363 nan 8.230 nan 0.000 0.456 144 M N -1.208 118.324 119.600 -0.113 0.000 2.233 144 M HA 0.290 4.769 4.480 -0.000 0.000 0.355 144 M C -0.778 175.257 176.300 -0.441 0.000 1.191 144 M CA -0.070 55.112 55.300 -0.196 0.000 1.101 144 M CB 1.085 33.568 32.600 -0.195 0.000 1.592 144 M HN 0.007 nan 8.290 nan 0.000 0.461 145 H N 0.907 119.897 119.070 -0.134 0.000 2.637 145 H HA 0.376 4.932 4.556 0.000 0.000 0.363 145 H C -0.710 174.555 175.328 -0.106 0.000 1.131 145 H CA -0.437 55.619 56.048 0.013 0.000 1.183 145 H CB 1.397 31.248 29.762 0.148 0.000 1.637 145 H HN 0.577 nan 8.280 nan 0.000 0.531 146 F N -0.064 120.163 119.950 0.462 0.000 2.678 146 F HA 0.212 4.739 4.527 -0.000 0.000 0.305 146 F C 0.428 176.478 175.800 0.416 0.000 1.090 146 F CA -0.092 58.134 58.000 0.377 0.000 1.272 146 F CB 0.706 39.864 39.000 0.264 0.000 1.060 146 F HN 0.384 nan 8.300 nan 0.000 0.576 147 S N -1.136 114.942 115.700 0.630 0.000 2.537 147 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 147 S C 0.222 175.033 174.600 0.350 0.000 1.142 147 S CA -0.730 57.752 58.200 0.469 0.000 0.870 147 S CB 1.433 64.844 63.200 0.352 0.000 1.112 147 S HN -0.051 nan 8.310 nan 0.000 0.466 148 L N 1.558 122.944 121.223 0.273 0.000 2.013 148 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 148 L C 2.565 179.467 176.870 0.053 0.000 1.073 148 L CA 2.411 57.299 54.840 0.079 0.000 0.753 148 L CB -1.049 41.082 42.059 0.119 0.000 0.890 148 L HN 0.976 nan 8.230 nan 0.000 0.432 149 M N -1.205 118.482 119.600 0.145 0.000 2.082 149 M HA -0.271 4.209 4.480 -0.000 0.000 0.258 149 M C 2.242 178.757 176.300 0.359 0.000 1.069 149 M CA 1.988 57.426 55.300 0.230 0.000 1.102 149 M CB -0.564 32.142 32.600 0.176 0.000 1.336 149 M HN 0.389 nan 8.290 nan 0.000 0.404 150 H N -1.369 117.906 119.070 0.342 0.000 2.293 150 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 150 H C 2.131 177.616 175.328 0.261 0.000 1.082 150 H CA 1.772 58.069 56.048 0.414 0.000 1.308 150 H CB -0.126 29.915 29.762 0.465 0.000 1.375 150 H HN 0.447 nan 8.280 nan 0.000 0.495 151 I N 0.453 121.068 120.570 0.076 0.000 2.493 151 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 151 I C 1.987 177.948 176.117 -0.260 0.000 1.160 151 I CA 0.603 61.620 61.300 -0.472 0.000 1.445 151 I CB 0.100 37.619 38.000 -0.802 0.000 1.086 151 I HN 0.210 nan 8.210 nan 0.000 0.433 152 L N 0.603 121.736 121.223 -0.151 0.000 1.994 152 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 152 L C 2.001 178.754 176.870 -0.195 0.000 1.071 152 L CA 2.160 56.867 54.840 -0.222 0.000 0.745 152 L CB -0.986 40.893 42.059 -0.299 0.000 0.892 152 L HN 0.161 nan 8.230 nan 0.000 0.431 153 F N -0.206 119.811 119.950 0.111 0.000 2.163 153 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 153 F C 2.334 178.265 175.800 0.219 0.000 1.094 153 F CA 1.130 59.217 58.000 0.143 0.000 1.290 153 F CB -0.597 38.645 39.000 0.403 0.000 1.017 153 F HN 0.199 nan 8.300 nan 0.000 0.483 154 N N 0.610 119.620 118.700 0.517 0.000 2.069 154 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 154 N C 1.967 177.686 175.510 0.349 0.000 1.031 154 N CA 1.257 54.597 53.050 0.483 0.000 0.852 154 N CB -0.676 38.093 38.487 0.470 0.000 1.018 154 N HN 0.235 nan 8.380 nan 0.000 0.423 155 L N 0.318 121.639 121.223 0.163 0.000 2.141 155 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 155 L C 2.115 179.155 176.870 0.283 0.000 1.094 155 L CA 0.555 55.504 54.840 0.181 0.000 0.763 155 L CB -0.380 41.659 42.059 -0.032 0.000 0.908 155 L HN 0.160 nan 8.230 nan 0.000 0.437 156 L N -1.526 119.778 121.223 0.135 0.000 2.005 156 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 156 L C 2.460 179.405 176.870 0.124 0.000 1.072 156 L CA 1.767 56.657 54.840 0.084 0.000 0.744 156 L CB -0.530 41.384 42.059 -0.242 0.000 0.895 156 L HN 0.279 nan 8.230 nan 0.000 0.433 157 W N -0.635 120.744 121.300 0.131 0.000 2.358 157 W HA -0.271 4.389 4.660 0.000 0.000 0.303 157 W C 2.568 179.203 176.519 0.193 0.000 1.208 157 W CA 0.727 58.110 57.345 0.064 0.000 1.274 157 W CB -0.495 28.849 29.460 -0.194 0.000 1.138 157 W HN 0.344 nan 8.180 nan 0.000 0.515 158 W N -0.022 121.482 121.300 0.340 0.000 2.358 158 W HA -0.255 4.405 4.660 -0.000 0.000 0.303 158 W C 1.888 178.594 176.519 0.311 0.000 1.208 158 W CA 1.583 59.093 57.345 0.275 0.000 1.274 158 W CB -1.227 28.370 29.460 0.228 0.000 1.138 158 W HN 0.110 nan 8.180 nan 0.000 0.515 159 W N 0.917 122.317 121.300 0.167 0.000 2.388 159 W HA -0.237 4.423 4.660 -0.000 0.000 0.294 159 W C 2.445 178.969 176.519 0.007 0.000 1.212 159 W CA 2.172 59.549 57.345 0.052 0.000 1.271 159 W CB -1.483 28.058 29.460 0.136 0.000 1.126 159 W HN 0.056 nan 8.180 nan 0.000 0.535 160 Y N 0.179 120.460 120.300 -0.032 0.000 2.176 160 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 160 Y C 2.372 178.197 175.900 -0.126 0.000 1.122 160 Y CA 2.514 60.493 58.100 -0.202 0.000 1.128 160 Y CB -0.833 37.537 38.460 -0.150 0.000 1.005 160 Y HN -0.137 nan 8.280 nan 0.000 0.509 161 L N -0.833 120.307 121.223 -0.138 0.000 2.023 161 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 161 L C 2.711 179.407 176.870 -0.289 0.000 1.073 161 L CA 1.209 55.912 54.840 -0.228 0.000 0.745 161 L CB -1.343 40.721 42.059 0.009 0.000 0.900 161 L HN 0.338 nan 8.230 nan 0.000 0.435 162 G N 0.035 108.593 108.800 -0.403 0.000 2.440 162 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 162 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 162 G C 1.599 176.214 174.900 -0.474 0.000 1.154 162 G CA 0.827 45.511 45.100 -0.693 0.000 0.767 162 G HN 0.484 nan 8.290 nan 0.000 0.552 163 G N 1.032 109.614 108.800 -0.363 0.000 2.418 163 G HA2 0.041 4.001 3.960 -0.000 0.000 0.217 163 G HA3 0.041 4.001 3.960 -0.000 0.000 0.217 163 G C 2.048 176.826 174.900 -0.203 0.000 1.158 163 G CA 1.556 46.539 45.100 -0.195 0.000 0.771 163 G HN 0.661 nan 8.290 nan 0.000 0.545 164 A N 0.037 122.684 122.820 -0.289 0.000 1.898 164 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 164 A C 2.602 180.082 177.584 -0.173 0.000 1.181 164 A CA 1.753 53.627 52.037 -0.271 0.000 0.620 164 A CB -0.624 18.120 19.000 -0.427 0.000 0.819 164 A HN 0.246 nan 8.150 nan 0.000 0.442 165 V N 0.026 119.843 119.914 -0.163 0.000 2.343 165 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 165 V C 2.538 178.585 176.094 -0.079 0.000 1.051 165 V CA 2.335 64.583 62.300 -0.087 0.000 1.036 165 V CB -0.605 31.158 31.823 -0.101 0.000 0.654 165 V HN 0.800 nan 8.190 nan 0.000 0.451 166 E N 0.281 120.417 120.200 -0.106 0.000 2.106 166 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 166 E C 2.291 178.868 176.600 -0.038 0.000 0.984 166 E CA 1.441 57.803 56.400 -0.062 0.000 0.806 166 E CB -0.068 29.598 29.700 -0.057 0.000 0.750 166 E HN 0.618 nan 8.360 nan 0.000 0.458 167 K N 0.396 120.766 120.400 -0.051 0.000 2.031 167 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 167 K C 2.092 178.675 176.600 -0.028 0.000 1.049 167 K CA 1.057 57.323 56.287 -0.036 0.000 0.939 167 K CB 0.027 32.497 32.500 -0.050 0.000 0.717 167 K HN -0.014 nan 8.250 nan 0.000 0.438 168 R N -0.010 120.469 120.500 -0.036 0.000 2.200 168 R HA 0.139 4.479 4.340 -0.000 0.000 0.208 168 R C 1.763 178.062 176.300 -0.001 0.000 1.033 168 R CA 0.683 56.772 56.100 -0.018 0.000 1.000 168 R CB 0.196 30.483 30.300 -0.023 0.000 0.906 168 R HN 0.251 nan 8.270 nan 0.000 0.462 169 L N -1.598 119.624 121.223 -0.000 0.000 2.878 169 L HA 0.400 4.740 4.340 -0.000 0.000 0.253 169 L C 0.475 177.348 176.870 0.005 0.000 1.135 169 L CA -0.095 54.754 54.840 0.014 0.000 0.943 169 L CB 0.985 43.068 42.059 0.039 0.000 1.307 169 L HN 0.239 nan 8.230 nan 0.000 0.545 170 G N -0.109 108.688 108.800 -0.004 0.000 2.617 170 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 170 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 170 G C 0.223 175.123 174.900 0.000 0.000 1.214 170 G CA -0.237 44.864 45.100 0.001 0.000 0.796 170 G HN -0.100 nan 8.290 nan 0.000 0.654 171 S N 0.322 116.030 115.700 0.014 0.000 2.370 171 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 171 S C 2.741 177.358 174.600 0.030 0.000 1.033 171 S CA 2.486 60.704 58.200 0.030 0.000 1.011 171 S CB -0.548 62.679 63.200 0.045 0.000 0.852 171 S HN 1.789 nan 8.310 nan 0.000 0.457 172 G N 1.796 110.609 108.800 0.023 0.000 2.440 172 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 172 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 172 G C 1.395 176.303 174.900 0.012 0.000 1.154 172 G CA 1.477 46.590 45.100 0.022 0.000 0.767 172 G HN 0.473 nan 8.290 nan 0.000 0.552 173 K N -0.139 120.257 120.400 -0.007 0.000 2.057 173 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 173 K C 2.268 178.827 176.600 -0.068 0.000 1.049 173 K CA 0.918 57.178 56.287 -0.045 0.000 0.931 173 K CB -0.483 31.983 32.500 -0.057 0.000 0.714 173 K HN 0.250 nan 8.250 nan 0.000 0.440 174 L N 0.623 121.824 121.223 -0.037 0.000 2.109 174 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 174 L C 1.842 178.763 176.870 0.085 0.000 1.086 174 L CA 1.419 56.251 54.840 -0.013 0.000 0.760 174 L CB -0.268 41.775 42.059 -0.028 0.000 0.910 174 L HN 0.261 nan 8.230 nan 0.000 0.437 175 I N -1.741 118.881 120.570 0.086 0.000 2.226 175 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 175 I C 2.283 178.462 176.117 0.103 0.000 1.100 175 I CA 1.108 62.474 61.300 0.110 0.000 1.374 175 I CB -0.347 37.699 38.000 0.076 0.000 1.057 175 I HN 0.047 nan 8.210 nan 0.000 0.413 176 V N 1.007 120.961 119.914 0.068 0.000 2.358 176 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 176 V C 2.307 178.454 176.094 0.089 0.000 1.047 176 V CA 1.709 64.052 62.300 0.073 0.000 1.035 176 V CB -0.348 31.502 31.823 0.045 0.000 0.658 176 V HN 0.319 nan 8.190 nan 0.000 0.452 177 I N 0.125 120.723 120.570 0.047 0.000 2.163 177 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 177 I C 2.520 178.737 176.117 0.166 0.000 1.085 177 I CA 2.010 63.345 61.300 0.057 0.000 1.347 177 I CB -0.656 37.315 38.000 -0.048 0.000 1.044 177 I HN 0.333 nan 8.210 nan 0.000 0.408 178 T N 1.187 115.869 114.554 0.213 0.000 2.777 178 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 178 T C 1.967 176.834 174.700 0.278 0.000 1.040 178 T CA 1.119 63.390 62.100 0.285 0.000 1.141 178 T CB -0.274 68.793 68.868 0.331 0.000 0.868 178 T HN 0.223 nan 8.240 nan 0.000 0.444 179 L N 0.337 121.714 121.223 0.256 0.000 2.017 179 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 179 L C 2.498 179.574 176.870 0.343 0.000 1.073 179 L CA 1.388 56.432 54.840 0.340 0.000 0.745 179 L CB -0.558 41.658 42.059 0.263 0.000 0.894 179 L HN 0.277 nan 8.230 nan 0.000 0.432 180 I N -0.455 120.262 120.570 0.245 0.000 2.252 180 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 180 I C 2.798 179.044 176.117 0.215 0.000 1.102 180 I CA 1.463 62.886 61.300 0.205 0.000 1.385 180 I CB -0.405 37.688 38.000 0.155 0.000 1.064 180 I HN 0.331 nan 8.210 nan 0.000 0.414 181 S N 1.448 117.287 115.700 0.231 0.000 2.402 181 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 181 S C 2.221 176.994 174.600 0.289 0.000 1.021 181 S CA 0.734 59.081 58.200 0.246 0.000 0.974 181 S CB -0.416 62.939 63.200 0.259 0.000 0.800 181 S HN 0.383 nan 8.310 nan 0.000 0.484 182 A N 1.907 124.924 122.820 0.328 0.000 1.898 182 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 182 A C 2.305 180.171 177.584 0.471 0.000 1.181 182 A CA 1.227 53.508 52.037 0.407 0.000 0.620 182 A CB -0.808 18.415 19.000 0.371 0.000 0.819 182 A HN 0.517 nan 8.150 nan 0.000 0.442 183 L N -0.776 120.647 121.223 0.334 0.000 2.027 183 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 183 L C 2.621 179.691 176.870 0.334 0.000 1.074 183 L CA 1.019 56.035 54.840 0.294 0.000 0.745 183 L CB -0.347 41.782 42.059 0.115 0.000 0.898 183 L HN 0.408 nan 8.230 nan 0.000 0.433 184 L N -0.432 120.932 121.223 0.235 0.000 2.017 184 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 184 L C 2.854 179.817 176.870 0.155 0.000 1.073 184 L CA 2.152 57.104 54.840 0.186 0.000 0.745 184 L CB -0.341 41.802 42.059 0.140 0.000 0.894 184 L HN 0.460 nan 8.230 nan 0.000 0.432 185 S N -0.980 114.806 115.700 0.143 0.000 2.383 185 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 185 S C 2.005 176.516 174.600 -0.148 0.000 1.026 185 S CA 0.827 59.045 58.200 0.029 0.000 0.981 185 S CB -0.963 62.300 63.200 0.104 0.000 0.818 185 S HN 0.472 nan 8.310 nan 0.000 0.472 186 G N 0.323 109.104 108.800 -0.031 0.000 2.422 186 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 186 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 186 G C 1.280 175.667 174.900 -0.856 0.000 1.146 186 G CA 0.893 45.770 45.100 -0.371 0.000 0.769 186 G HN 0.585 nan 8.290 nan 0.000 0.547 187 Y N 1.097 121.067 120.300 -0.551 0.000 2.163 187 Y HA -0.085 4.464 4.550 -0.000 0.000 0.288 187 Y C 2.786 178.348 175.900 -0.563 0.000 1.136 187 Y CA 1.594 59.344 58.100 -0.584 0.000 1.147 187 Y CB -0.228 38.185 38.460 -0.079 0.000 0.987 187 Y HN 0.032 nan 8.280 nan 0.000 0.509 188 V N 0.475 120.137 119.914 -0.420 0.000 2.427 188 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 188 V C 2.296 178.070 176.094 -0.533 0.000 1.051 188 V CA 2.020 64.070 62.300 -0.416 0.000 1.048 188 V CB -0.759 31.009 31.823 -0.091 0.000 0.666 188 V HN 0.374 nan 8.190 nan 0.000 0.456 189 Q N 0.352 119.754 119.800 -0.663 0.000 2.050 189 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 189 Q C 2.325 177.845 176.000 -0.799 0.000 0.980 189 Q CA 1.983 57.309 55.803 -0.795 0.000 0.840 189 Q CB -0.591 27.348 28.738 -1.333 0.000 0.898 189 Q HN 0.617 nan 8.270 nan 0.000 0.424 190 Q N 0.348 119.552 119.800 -0.993 0.000 2.061 190 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 190 Q C 1.906 177.497 176.000 -0.682 0.000 0.984 190 Q CA 2.248 57.556 55.803 -0.824 0.000 0.846 190 Q CB -0.219 27.691 28.738 -1.380 0.000 0.902 190 Q HN 0.302 nan 8.270 nan 0.000 0.421 191 K N -0.299 119.578 120.400 -0.872 0.000 2.057 191 K HA -0.092 4.227 4.320 -0.000 0.000 0.207 191 K C 1.840 178.057 176.600 -0.639 0.000 1.049 191 K CA 1.683 57.465 56.287 -0.840 0.000 0.931 191 K CB -0.445 31.347 32.500 -1.180 0.000 0.714 191 K HN 0.273 nan 8.250 nan 0.000 0.440 192 F N -0.862 118.886 119.950 -0.337 0.000 2.698 192 F HA 0.162 4.689 4.527 -0.000 0.000 0.295 192 F C 1.137 176.801 175.800 -0.227 0.000 1.124 192 F CA 0.027 57.876 58.000 -0.252 0.000 1.426 192 F CB 0.641 39.491 39.000 -0.249 0.000 1.120 192 F HN -0.076 nan 8.300 nan 0.000 0.583 193 S N -0.723 114.910 115.700 -0.112 0.000 2.893 193 S HA 0.481 4.951 4.470 -0.000 0.000 0.258 193 S C 0.378 174.934 174.600 -0.074 0.000 1.034 193 S CA 0.080 58.222 58.200 -0.096 0.000 1.167 193 S CB 0.791 63.917 63.200 -0.124 0.000 1.137 193 S HN 0.468 nan 8.310 nan 0.000 0.650 194 G N 3.183 111.906 108.800 -0.129 0.000 2.707 194 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 194 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 194 G C -2.619 172.223 174.900 -0.098 0.000 1.315 194 G CA -0.429 44.615 45.100 -0.095 0.000 0.832 194 G HN 0.014 nan 8.290 nan 0.000 0.573 195 P HA 0.033 nan 4.420 nan 0.000 0.237 195 P C 0.162 177.066 177.300 -0.660 0.000 1.178 195 P CA 0.817 63.656 63.100 -0.436 0.000 0.766 195 P CB 0.026 31.412 31.700 -0.524 0.000 0.876 196 W N 2.432 123.740 121.300 0.014 0.000 2.247 196 W HA 0.396 5.056 4.660 -0.001 0.000 0.394 196 W C 0.097 176.638 176.519 0.037 0.000 0.939 196 W CA -0.779 56.532 57.345 -0.056 0.000 1.548 196 W CB -0.464 28.946 29.460 -0.083 0.000 1.610 196 W HN -0.077 nan 8.180 nan 0.000 0.336 197 F N 0.580 120.626 119.950 0.160 0.000 2.877 197 F HA 0.949 5.476 4.527 -0.000 0.000 0.319 197 F C -0.150 175.860 175.800 0.350 0.000 1.174 197 F CA -1.658 56.413 58.000 0.120 0.000 0.903 197 F CB 0.795 39.780 39.000 -0.025 0.000 1.357 197 F HN 0.242 nan 8.300 nan 0.000 0.472 198 G N -1.068 108.176 108.800 0.740 0.000 2.451 198 G HA2 0.762 4.722 3.960 -0.000 0.000 0.292 198 G HA3 0.762 4.722 3.960 -0.000 0.000 0.292 198 G C -0.871 174.277 174.900 0.413 0.000 1.427 198 G CA -0.061 45.391 45.100 0.588 0.000 0.792 198 G HN 2.463 nan 8.290 nan 0.000 0.498 199 G N -1.859 106.991 108.800 0.084 0.000 2.402 199 G HA2 0.406 4.366 3.960 -0.000 0.000 0.666 199 G HA3 0.406 4.366 3.960 -0.000 0.000 0.666 199 G C -0.269 174.677 174.900 0.077 0.000 1.402 199 G CA 0.210 45.246 45.100 -0.106 0.000 0.920 199 G HN 1.746 nan 8.290 nan 0.000 0.651 200 L N 1.570 122.932 121.223 0.232 0.000 2.640 200 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 200 L C 2.644 179.773 176.870 0.432 0.000 1.123 200 L CA 1.823 56.859 54.840 0.328 0.000 0.900 200 L CB 0.042 42.308 42.059 0.344 0.000 1.146 200 L HN 1.107 nan 8.230 nan 0.000 0.484 201 S N -1.760 114.241 115.700 0.501 0.000 2.440 201 S HA -0.098 4.372 4.470 -0.000 0.000 0.238 201 S C 1.990 176.969 174.600 0.631 0.000 1.010 201 S CA 0.941 59.521 58.200 0.634 0.000 0.972 201 S CB -0.971 62.600 63.200 0.619 0.000 0.774 201 S HN 0.440 nan 8.310 nan 0.000 0.501 202 G N 1.308 110.405 108.800 0.496 0.000 2.404 202 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.215 202 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.215 202 G C 1.412 176.568 174.900 0.427 0.000 1.174 202 G CA 0.849 46.209 45.100 0.432 0.000 0.780 202 G HN 0.483 nan 8.290 nan 0.000 0.537 203 V N 0.549 120.705 119.914 0.403 0.000 2.427 203 V HA -0.143 3.976 4.120 -0.000 0.000 0.248 203 V C 3.012 179.353 176.094 0.412 0.000 1.051 203 V CA 1.283 63.816 62.300 0.387 0.000 1.048 203 V CB -0.175 31.867 31.823 0.364 0.000 0.666 203 V HN 0.233 nan 8.190 nan 0.000 0.456 204 V N -1.190 118.987 119.914 0.437 0.000 2.343 204 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 204 V C 2.180 178.403 176.094 0.215 0.000 1.051 204 V CA 1.998 64.494 62.300 0.326 0.000 1.036 204 V CB -0.751 31.239 31.823 0.278 0.000 0.654 204 V HN 0.528 nan 8.190 nan 0.000 0.451 205 Y N 0.526 120.964 120.300 0.230 0.000 2.224 205 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 205 Y C 2.479 178.484 175.900 0.174 0.000 1.146 205 Y CA 1.311 59.519 58.100 0.180 0.000 1.182 205 Y CB -0.738 37.829 38.460 0.179 0.000 0.983 205 Y HN 0.199 nan 8.280 nan 0.000 0.524 206 A N -0.034 122.998 122.820 0.354 0.000 1.877 206 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 206 A C 2.238 179.979 177.584 0.262 0.000 1.186 206 A CA 1.671 53.882 52.037 0.290 0.000 0.620 206 A CB -1.074 18.086 19.000 0.267 0.000 0.822 206 A HN 0.464 nan 8.150 nan 0.000 0.443 207 L N -1.244 120.115 121.223 0.226 0.000 2.017 207 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 207 L C 2.929 179.902 176.870 0.171 0.000 1.073 207 L CA 1.654 56.606 54.840 0.187 0.000 0.745 207 L CB -0.512 41.635 42.059 0.147 0.000 0.894 207 L HN 0.419 nan 8.230 nan 0.000 0.432 208 M N -0.572 119.071 119.600 0.071 0.000 2.065 208 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 208 M C 2.391 178.785 176.300 0.158 0.000 1.069 208 M CA 2.076 57.384 55.300 0.013 0.000 1.110 208 M CB -1.080 31.398 32.600 -0.204 0.000 1.328 208 M HN 0.386 nan 8.290 nan 0.000 0.405 209 G N -0.742 108.174 108.800 0.194 0.000 2.491 209 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 209 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 209 G C 1.353 176.460 174.900 0.345 0.000 1.180 209 G CA 1.112 46.386 45.100 0.289 0.000 0.774 209 G HN 0.448 nan 8.290 nan 0.000 0.562 210 Y N 1.127 121.541 120.300 0.190 0.000 2.097 210 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 210 Y C 2.963 178.934 175.900 0.117 0.000 1.152 210 Y CA 1.896 60.084 58.100 0.147 0.000 1.136 210 Y CB -0.425 38.101 38.460 0.111 0.000 0.975 210 Y HN 0.044 nan 8.280 nan 0.000 0.498 211 V N -0.705 119.322 119.914 0.190 0.000 2.295 211 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 211 V C 2.059 178.183 176.094 0.050 0.000 1.049 211 V CA 2.089 64.429 62.300 0.068 0.000 1.024 211 V CB -1.182 30.694 31.823 0.088 0.000 0.648 211 V HN 0.729 nan 8.190 nan 0.000 0.447 212 W N 0.343 121.635 121.300 -0.014 0.000 2.355 212 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 212 W C 2.139 178.650 176.519 -0.013 0.000 1.206 212 W CA 1.763 59.113 57.345 0.008 0.000 1.284 212 W CB -0.375 29.100 29.460 0.024 0.000 1.145 212 W HN 0.196 nan 8.180 nan 0.000 0.502 213 L N 1.302 122.439 121.223 -0.142 0.000 2.093 213 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 213 L C 2.577 179.214 176.870 -0.387 0.000 1.085 213 L CA 1.788 56.373 54.840 -0.426 0.000 0.755 213 L CB -0.939 41.090 42.059 -0.049 0.000 0.904 213 L HN -0.089 nan 8.230 nan 0.000 0.435 214 R N -0.558 119.721 120.500 -0.368 0.000 2.066 214 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 214 R C 1.994 178.148 176.300 -0.244 0.000 1.131 214 R CA 1.204 57.097 56.100 -0.344 0.000 0.955 214 R CB -0.992 29.016 30.300 -0.486 0.000 0.851 214 R HN 0.512 nan 8.270 nan 0.000 0.432 215 G N 0.050 108.726 108.800 -0.208 0.000 2.586 215 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 215 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 215 G C 1.260 176.055 174.900 -0.174 0.000 1.128 215 G CA 0.525 45.569 45.100 -0.093 0.000 0.774 215 G HN 0.292 nan 8.290 nan 0.000 0.543 216 E N -0.287 119.711 120.200 -0.337 0.000 2.330 216 E HA 0.201 4.551 4.350 -0.000 0.000 0.200 216 E C 2.508 178.964 176.600 -0.240 0.000 0.922 216 E CA 0.161 56.350 56.400 -0.352 0.000 0.935 216 E CB 0.168 29.476 29.700 -0.655 0.000 0.917 216 E HN 0.283 nan 8.360 nan 0.000 0.491 217 R N -0.276 120.085 120.500 -0.232 0.000 2.223 217 R HA 0.142 4.482 4.340 -0.000 0.000 0.198 217 R C 0.233 176.457 176.300 -0.127 0.000 0.984 217 R CA 0.867 56.872 56.100 -0.158 0.000 1.018 217 R CB 0.538 30.749 30.300 -0.148 0.000 0.945 217 R HN -0.043 nan 8.270 nan 0.000 0.479 218 D N -0.282 120.040 120.400 -0.130 0.000 2.945 218 D HA 0.159 4.799 4.640 -0.000 0.000 0.366 218 D C -2.076 174.178 176.300 -0.077 0.000 1.352 218 D CA -2.014 51.928 54.000 -0.097 0.000 0.810 218 D CB 0.726 41.465 40.800 -0.102 0.000 1.170 218 D HN -0.162 nan 8.370 nan 0.000 0.461 219 P HA -0.288 nan 4.420 nan 0.000 0.212 219 P C 1.423 178.702 177.300 -0.035 0.000 1.128 219 P CA 1.674 64.737 63.100 -0.063 0.000 0.961 219 P CB 0.263 31.917 31.700 -0.075 0.000 0.782 220 Q N -0.579 119.197 119.800 -0.040 0.000 2.293 220 Q HA -0.317 4.023 4.340 -0.000 0.000 0.223 220 Q C 0.957 176.955 176.000 -0.003 0.000 1.087 220 Q CA 2.364 58.151 55.803 -0.027 0.000 0.966 220 Q CB -1.205 27.516 28.738 -0.028 0.000 1.076 220 Q HN 0.236 nan 8.270 nan 0.000 0.488 221 S N -1.446 114.254 115.700 0.001 0.000 2.566 221 S HA 0.136 4.606 4.470 -0.000 0.000 0.280 221 S C 1.192 175.837 174.600 0.074 0.000 1.343 221 S CA 0.122 58.336 58.200 0.022 0.000 1.036 221 S CB 0.997 64.203 63.200 0.009 0.000 0.866 221 S HN 0.539 nan 8.310 nan 0.000 0.526 222 G N 3.256 112.104 108.800 0.079 0.000 2.535 222 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 222 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 222 G C 0.573 175.561 174.900 0.148 0.000 1.122 222 G CA 0.163 45.350 45.100 0.146 0.000 0.769 222 G HN 0.767 nan 8.290 nan 0.000 0.549 223 I N 1.194 121.797 120.570 0.055 0.000 2.322 223 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 223 I C -0.585 175.537 176.117 0.007 0.000 1.060 223 I CA -1.147 60.119 61.300 -0.058 0.000 1.309 223 I CB 0.119 38.092 38.000 -0.045 0.000 1.415 223 I HN 0.254 nan 8.210 nan 0.000 0.492 224 Y N 5.533 125.818 120.300 -0.024 0.000 2.655 224 Y HA 0.627 5.177 4.550 -0.000 0.000 0.336 224 Y C -1.868 174.073 175.900 0.069 0.000 1.154 224 Y CA -1.657 56.436 58.100 -0.010 0.000 1.055 224 Y CB 0.920 39.374 38.460 -0.011 0.000 1.295 224 Y HN 0.340 nan 8.280 nan 0.000 0.465 225 L N 3.030 124.373 121.223 0.200 0.000 2.277 225 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 225 L C -0.101 176.994 176.870 0.375 0.000 1.028 225 L CA -0.500 54.477 54.840 0.228 0.000 0.835 225 L CB 1.149 43.406 42.059 0.331 0.000 1.215 225 L HN 0.773 nan 8.230 nan 0.000 0.425 226 Q N 3.287 123.295 119.800 0.347 0.000 2.485 226 Q HA -0.148 4.192 4.340 -0.000 0.000 0.348 226 Q C 1.091 177.277 176.000 0.309 0.000 1.097 226 Q CA 0.727 56.768 55.803 0.396 0.000 1.079 226 Q CB 0.656 29.575 28.738 0.302 0.000 1.108 226 Q HN 0.708 nan 8.270 nan 0.000 0.400 227 R N 2.464 123.122 120.500 0.263 0.000 2.113 227 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 227 R C 1.946 178.361 176.300 0.192 0.000 1.142 227 R CA 1.938 58.159 56.100 0.201 0.000 0.953 227 R CB -0.475 29.913 30.300 0.147 0.000 0.860 227 R HN 0.866 nan 8.270 nan 0.000 0.438 228 G N 0.411 109.337 108.800 0.210 0.000 2.402 228 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 228 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 228 G C 1.411 176.549 174.900 0.397 0.000 1.162 228 G CA 0.421 45.686 45.100 0.275 0.000 0.777 228 G HN 0.232 nan 8.290 nan 0.000 0.539 229 L N 0.310 121.734 121.223 0.335 0.000 2.362 229 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 229 L C 2.620 179.710 176.870 0.365 0.000 1.134 229 L CA 0.219 55.294 54.840 0.391 0.000 0.807 229 L CB -0.296 41.930 42.059 0.278 0.000 0.927 229 L HN 0.219 nan 8.230 nan 0.000 0.447 230 I N -0.540 120.180 120.570 0.249 0.000 2.439 230 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 230 I C 2.369 178.528 176.117 0.069 0.000 1.139 230 I CA 0.799 62.182 61.300 0.138 0.000 1.438 230 I CB -0.055 38.015 38.000 0.118 0.000 1.085 230 I HN 0.187 nan 8.210 nan 0.000 0.427 231 I N 0.565 121.162 120.570 0.046 0.000 2.202 231 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 231 I C 2.401 178.392 176.117 -0.210 0.000 1.091 231 I CA 2.019 63.227 61.300 -0.152 0.000 1.368 231 I CB -1.045 36.759 38.000 -0.327 0.000 1.058 231 I HN 0.126 nan 8.210 nan 0.000 0.410 232 F N 0.990 121.043 119.950 0.172 0.000 2.407 232 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 232 F C 2.506 178.536 175.800 0.384 0.000 1.097 232 F CA 0.866 59.015 58.000 0.248 0.000 1.422 232 F CB -0.747 38.383 39.000 0.218 0.000 1.067 232 F HN -0.005 nan 8.300 nan 0.000 0.539 233 A N 0.276 123.343 122.820 0.413 0.000 1.929 233 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 233 A C 2.206 179.843 177.584 0.089 0.000 1.176 233 A CA 1.122 53.204 52.037 0.075 0.000 0.628 233 A CB -0.902 17.972 19.000 -0.209 0.000 0.816 233 A HN 0.369 nan 8.150 nan 0.000 0.444 234 L N -0.483 120.768 121.223 0.048 0.000 2.017 234 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 234 L C 2.497 179.414 176.870 0.077 0.000 1.073 234 L CA 1.245 56.092 54.840 0.011 0.000 0.745 234 L CB -0.510 41.520 42.059 -0.047 0.000 0.894 234 L HN 0.374 nan 8.230 nan 0.000 0.432 235 I N -1.291 119.338 120.570 0.098 0.000 2.163 235 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 235 I C 2.415 178.651 176.117 0.199 0.000 1.085 235 I CA 1.761 63.133 61.300 0.120 0.000 1.347 235 I CB -0.373 37.692 38.000 0.108 0.000 1.044 235 I HN 0.450 nan 8.210 nan 0.000 0.408 236 W N 1.772 123.124 121.300 0.087 0.000 2.358 236 W HA -0.198 4.462 4.660 -0.000 0.000 0.303 236 W C 2.265 178.807 176.519 0.039 0.000 1.208 236 W CA 1.570 58.959 57.345 0.073 0.000 1.274 236 W CB -0.256 29.312 29.460 0.180 0.000 1.138 236 W HN 0.006 nan 8.180 nan 0.000 0.515 237 I N -0.517 120.118 120.570 0.108 0.000 2.179 237 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 237 I C 2.246 178.406 176.117 0.072 0.000 1.088 237 I CA 1.438 62.739 61.300 0.002 0.000 1.357 237 I CB -1.076 36.956 38.000 0.052 0.000 1.051 237 I HN -0.204 nan 8.210 nan 0.000 0.409 238 V N 1.100 121.086 119.914 0.120 0.000 2.287 238 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 238 V C 2.751 178.992 176.094 0.244 0.000 1.053 238 V CA 2.094 64.540 62.300 0.244 0.000 1.027 238 V CB -1.039 30.906 31.823 0.202 0.000 0.646 238 V HN 0.524 nan 8.190 nan 0.000 0.447 239 A N 0.306 123.186 122.820 0.100 0.000 1.903 239 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 239 A C 2.397 179.999 177.584 0.029 0.000 1.191 239 A CA 2.408 54.472 52.037 0.045 0.000 0.638 239 A CB -1.301 17.667 19.000 -0.054 0.000 0.823 239 A HN 0.565 nan 8.150 nan 0.000 0.451 240 G N -2.137 106.625 108.800 -0.064 0.000 2.394 240 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.214 240 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.214 240 G C 1.509 176.432 174.900 0.038 0.000 1.176 240 G CA 0.777 45.858 45.100 -0.032 0.000 0.786 240 G HN 0.623 nan 8.290 nan 0.000 0.533 241 W N 1.020 122.250 121.300 -0.116 0.000 2.335 241 W HA -0.005 4.655 4.660 0.000 0.000 0.311 241 W C 0.778 177.048 176.519 -0.415 0.000 1.213 241 W CA 0.704 57.870 57.345 -0.299 0.000 1.274 241 W CB -0.307 28.880 29.460 -0.456 0.000 1.148 241 W HN 0.199 nan 8.180 nan 0.000 0.498 242 F N 2.205 122.265 119.950 0.183 0.000 2.777 242 F HA 0.093 4.620 4.527 0.000 0.000 0.291 242 F C 0.325 176.130 175.800 0.008 0.000 1.187 242 F CA 0.107 58.159 58.000 0.087 0.000 1.406 242 F CB -0.912 38.160 39.000 0.121 0.000 0.982 242 F HN -0.240 nan 8.300 nan 0.000 0.509 243 D N 1.346 121.776 120.400 0.051 0.000 2.706 243 D HA -0.230 4.410 4.640 -0.000 0.000 0.230 243 D C 0.413 176.752 176.300 0.065 0.000 1.184 243 D CA 0.681 54.697 54.000 0.025 0.000 0.628 243 D CB -0.907 39.882 40.800 -0.019 0.000 1.019 243 D HN 0.355 nan 8.370 nan 0.000 0.415 251 N N 0.904 119.192 118.700 -0.686 0.000 2.223 251 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 251 N C 1.819 177.076 175.510 -0.421 0.000 1.016 251 N CA 2.000 54.634 53.050 -0.693 0.000 0.863 251 N CB -0.169 37.457 38.487 -1.435 0.000 0.983 251 N HN 0.896 nan 8.380 nan 0.000 0.429 252 G N 0.728 109.294 108.800 -0.390 0.000 2.421 252 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 252 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 252 G C 1.662 176.466 174.900 -0.160 0.000 1.171 252 G CA 1.109 46.087 45.100 -0.203 0.000 0.775 252 G HN 0.430 nan 8.290 nan 0.000 0.543 253 A N 0.355 123.006 122.820 -0.283 0.000 1.978 253 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 253 A C 2.052 179.532 177.584 -0.173 0.000 1.170 253 A CA 1.879 53.756 52.037 -0.268 0.000 0.636 253 A CB -0.745 18.000 19.000 -0.424 0.000 0.810 253 A HN 0.624 nan 8.150 nan 0.000 0.448 254 H N -1.028 117.847 119.070 -0.325 0.000 2.395 254 H HA 0.056 4.612 4.556 0.000 0.000 0.299 254 H C 1.922 177.037 175.328 -0.355 0.000 1.070 254 H CA 1.099 56.783 56.048 -0.607 0.000 1.356 254 H CB -0.043 29.063 29.762 -1.093 0.000 1.401 254 H HN 0.441 nan 8.280 nan 0.000 0.524 255 I N 0.644 121.202 120.570 -0.021 0.000 2.394 255 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 255 I C 2.683 178.851 176.117 0.085 0.000 1.136 255 I CA 0.668 62.013 61.300 0.073 0.000 1.425 255 I CB -0.170 37.891 38.000 0.101 0.000 1.079 255 I HN 0.294 nan 8.210 nan 0.000 0.425 256 A N 0.916 123.773 122.820 0.063 0.000 1.898 256 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 256 A C 2.432 180.093 177.584 0.129 0.000 1.181 256 A CA 1.788 53.878 52.037 0.088 0.000 0.620 256 A CB -1.304 17.738 19.000 0.070 0.000 0.819 256 A HN 0.439 nan 8.150 nan 0.000 0.442 257 G N -0.165 108.720 108.800 0.143 0.000 2.404 257 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 257 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 257 G C 1.484 176.538 174.900 0.258 0.000 1.174 257 G CA 1.171 46.405 45.100 0.223 0.000 0.780 257 G HN 0.485 nan 8.290 nan 0.000 0.537 258 L N 1.518 122.901 121.223 0.267 0.000 2.046 258 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 258 L C 3.029 180.029 176.870 0.217 0.000 1.077 258 L CA 2.130 57.139 54.840 0.282 0.000 0.747 258 L CB -0.804 41.432 42.059 0.294 0.000 0.896 258 L HN 0.238 nan 8.230 nan 0.000 0.432 259 A N -1.122 121.801 122.820 0.171 0.000 1.940 259 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 259 A C 2.267 179.945 177.584 0.157 0.000 1.176 259 A CA 2.062 54.184 52.037 0.142 0.000 0.631 259 A CB -1.114 17.951 19.000 0.107 0.000 0.814 259 A HN 0.325 nan 8.150 nan 0.000 0.446 260 V N -0.180 119.836 119.914 0.170 0.000 2.343 260 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 260 V C 2.813 179.035 176.094 0.213 0.000 1.051 260 V CA 1.954 64.359 62.300 0.175 0.000 1.036 260 V CB -1.453 30.475 31.823 0.175 0.000 0.654 260 V HN 0.612 nan 8.190 nan 0.000 0.451 261 G N -0.176 108.771 108.800 0.246 0.000 2.421 261 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 261 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 261 G C 1.590 176.705 174.900 0.358 0.000 1.171 261 G CA 0.938 46.230 45.100 0.318 0.000 0.775 261 G HN 0.463 nan 8.290 nan 0.000 0.543 262 L N 0.713 122.105 121.223 0.282 0.000 2.046 262 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 262 L C 3.415 180.439 176.870 0.258 0.000 1.077 262 L CA 0.981 55.977 54.840 0.260 0.000 0.747 262 L CB -0.437 41.754 42.059 0.220 0.000 0.896 262 L HN 0.298 nan 8.230 nan 0.000 0.432 263 A N -0.050 122.905 122.820 0.225 0.000 1.877 263 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 263 A C 2.312 180.079 177.584 0.306 0.000 1.186 263 A CA 1.893 54.065 52.037 0.224 0.000 0.620 263 A CB -0.514 18.582 19.000 0.160 0.000 0.822 263 A HN 0.345 nan 8.150 nan 0.000 0.443 264 M N -0.711 119.072 119.600 0.306 0.000 2.229 264 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 264 M C 2.422 178.992 176.300 0.450 0.000 1.063 264 M CA 1.233 56.737 55.300 0.340 0.000 1.114 264 M CB -0.305 32.459 32.600 0.273 0.000 1.387 264 M HN 0.504 nan 8.290 nan 0.000 0.420 265 A N -0.128 122.937 122.820 0.409 0.000 1.929 265 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 265 A C 1.919 179.541 177.584 0.064 0.000 1.176 265 A CA 0.909 52.951 52.037 0.008 0.000 0.628 265 A CB -0.771 18.079 19.000 -0.249 0.000 0.816 265 A HN 0.480 nan 8.150 nan 0.000 0.444 266 F N 1.041 121.016 119.950 0.042 0.000 2.026 266 F HA -0.194 4.333 4.527 0.000 0.000 0.296 266 F C 2.264 178.085 175.800 0.035 0.000 1.133 266 F CA 2.212 60.228 58.000 0.026 0.000 1.188 266 F CB -0.632 38.398 39.000 0.050 0.000 0.968 266 F HN 0.023 nan 8.300 nan 0.000 0.476 267 V N 0.810 120.781 119.914 0.096 0.000 2.278 267 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 267 V C 2.172 178.227 176.094 -0.064 0.000 1.062 267 V CA 2.356 64.656 62.300 0.000 0.000 1.038 267 V CB -0.807 31.101 31.823 0.140 0.000 0.646 267 V HN 0.359 nan 8.190 nan 0.000 0.447 268 D N 0.297 120.708 120.400 0.018 0.000 2.097 268 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 268 D C 2.186 178.442 176.300 -0.075 0.000 0.984 268 D CA 1.743 55.752 54.000 0.015 0.000 0.826 268 D CB -0.382 40.492 40.800 0.124 0.000 0.973 268 D HN 0.600 nan 8.370 nan 0.000 0.460 269 S N -0.284 115.336 115.700 -0.133 0.000 2.851 269 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 269 S C 1.222 175.684 174.600 -0.230 0.000 0.958 269 S CA -0.052 58.049 58.200 -0.166 0.000 0.990 269 S CB -0.123 62.972 63.200 -0.176 0.000 0.790 269 S HN 0.112 nan 8.310 nan 0.000 0.509 270 L N 0.257 121.328 121.223 -0.252 0.000 2.840 270 L HA 0.420 4.760 4.340 -0.000 0.000 0.249 270 L C 1.779 178.553 176.870 -0.161 0.000 1.119 270 L CA 0.369 55.032 54.840 -0.295 0.000 0.930 270 L CB -0.359 41.416 42.059 -0.473 0.000 1.295 270 L HN 0.259 nan 8.230 nan 0.000 0.534 271 N N 0.940 119.574 118.700 -0.110 0.000 2.013 271 N HA -0.097 4.643 4.740 -0.000 0.000 0.195 271 N C 0.890 176.365 175.510 -0.058 0.000 1.051 271 N CA 1.431 54.443 53.050 -0.064 0.000 0.851 271 N CB -0.023 38.442 38.487 -0.037 0.000 1.044 271 N HN 0.403 nan 8.380 nan 0.000 0.422 272 A N 0.000 122.785 122.820 -0.058 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 272 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 272 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486