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 2irv_1_A DATA FIRST_RESID 92 DATA SEQUENCE RAGPVTWVMM IACVVVFIAM QILGDQEVML WLAWPFDPTL KFEFWRYFTH DATA SEQUENCE ALMHFSLMHI LFNLLWWWYL GGAVEKRLGS GKLIVITLIS ALLSGYVQQK DATA SEQUENCE FSGPWFGGLS GVVYALMGYV WLRGERDPQS GIYLQRGLII FALIWIVAGW DATA SEQUENCE FDXXXXXXAN GAHIAGLAVG LAMAFVDSLN AR 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 92 R HA 0.000 nan 4.340 nan 0.000 0.208 92 R C 0.000 176.324 176.300 0.039 0.000 0.893 92 R CA 0.000 56.190 56.100 0.149 0.000 0.921 92 R CB 0.000 30.359 30.300 0.098 0.000 0.687 93 A N 0.494 123.247 122.820 -0.111 0.000 2.507 93 A HA 0.654 4.977 4.320 0.004 0.000 0.235 93 A C 1.229 178.802 177.584 -0.018 0.000 1.070 93 A CA 0.547 52.324 52.037 -0.435 0.000 0.768 93 A CB 0.093 18.241 19.000 -1.422 0.000 1.011 93 A HN 1.763 nan 8.150 nan 0.000 0.502 94 G N 0.461 109.213 108.800 -0.080 0.000 2.621 94 G HA2 0.439 4.401 3.960 0.004 0.000 0.271 94 G HA3 0.439 4.401 3.960 0.004 0.000 0.271 94 G C -1.037 173.992 174.900 0.214 0.000 1.236 94 G CA -0.343 44.794 45.100 0.062 0.000 0.958 94 G HN 0.515 nan 8.290 nan 0.000 0.512 95 P HA -0.141 nan 4.420 nan 0.000 0.213 95 P C 2.070 179.521 177.300 0.251 0.000 1.170 95 P CA 1.412 64.638 63.100 0.210 0.000 0.898 95 P CB -0.121 31.647 31.700 0.114 0.000 0.787 96 V N 0.504 120.532 119.914 0.189 0.000 2.282 96 V HA -0.247 3.876 4.120 0.004 0.000 0.249 96 V C 2.754 179.085 176.094 0.396 0.000 1.057 96 V CA 2.853 65.299 62.300 0.244 0.000 1.032 96 V CB -2.134 29.805 31.823 0.194 0.000 0.645 96 V HN 0.199 nan 8.190 nan 0.000 0.447 97 T N -1.488 113.227 114.554 0.268 0.000 2.665 97 T HA -0.280 4.072 4.350 0.004 0.000 0.268 97 T C 1.495 176.459 174.700 0.440 0.000 1.035 97 T CA 2.204 64.470 62.100 0.277 0.000 1.151 97 T CB -0.410 68.282 68.868 -0.293 0.000 0.862 97 T HN 0.593 nan 8.240 nan 0.000 0.438 98 W N 0.723 122.184 121.300 0.269 0.000 2.379 98 W HA -0.074 4.589 4.660 0.005 0.000 0.307 98 W C 2.525 179.162 176.519 0.197 0.000 1.200 98 W CA 0.319 57.820 57.345 0.259 0.000 1.297 98 W CB -0.744 28.823 29.460 0.178 0.000 1.140 98 W HN -0.033 nan 8.180 nan 0.000 0.507 99 V N 0.407 120.565 119.914 0.407 0.000 2.287 99 V HA -0.382 3.741 4.120 0.004 0.000 0.248 99 V C 2.123 178.308 176.094 0.152 0.000 1.053 99 V CA 2.109 64.555 62.300 0.243 0.000 1.027 99 V CB -0.953 30.977 31.823 0.177 0.000 0.646 99 V HN 0.193 nan 8.190 nan 0.000 0.447 100 M N -0.428 119.248 119.600 0.127 0.000 2.108 100 M HA -0.184 4.299 4.480 0.004 0.000 0.261 100 M C 2.018 178.206 176.300 -0.187 0.000 1.066 100 M CA 2.007 57.215 55.300 -0.153 0.000 1.107 100 M CB -0.584 31.666 32.600 -0.584 0.000 1.356 100 M HN 0.234 nan 8.290 nan 0.000 0.406 101 M N -0.821 118.764 119.600 -0.025 0.000 2.086 101 M HA -0.182 4.300 4.480 0.004 0.000 0.261 101 M C 2.128 178.450 176.300 0.036 0.000 1.067 101 M CA 1.667 56.960 55.300 -0.012 0.000 1.116 101 M CB -0.590 32.051 32.600 0.068 0.000 1.348 101 M HN 0.301 nan 8.290 nan 0.000 0.407 102 I N 0.142 120.794 120.570 0.137 0.000 2.226 102 I HA -0.241 3.931 4.170 0.004 0.000 0.245 102 I C 2.734 178.895 176.117 0.073 0.000 1.100 102 I CA 1.167 62.549 61.300 0.137 0.000 1.374 102 I CB -0.660 37.452 38.000 0.187 0.000 1.057 102 I HN 0.253 nan 8.210 nan 0.000 0.413 103 A N -0.038 122.810 122.820 0.048 0.000 1.940 103 A HA -0.245 4.078 4.320 0.004 0.000 0.219 103 A C 2.418 180.021 177.584 0.032 0.000 1.176 103 A CA 1.926 53.979 52.037 0.027 0.000 0.631 103 A CB -1.187 17.815 19.000 0.003 0.000 0.814 103 A HN 0.553 nan 8.150 nan 0.000 0.446 104 C N -1.496 117.808 119.300 0.007 0.000 2.450 104 C HA 0.018 4.480 4.460 0.004 0.000 0.279 104 C C 2.701 177.741 174.990 0.082 0.000 1.335 104 C CA 0.900 59.948 59.018 0.049 0.000 1.749 104 C CB -0.986 26.739 27.740 -0.025 0.000 1.963 104 C HN 0.462 nan 8.230 nan 0.000 0.501 105 V N 0.206 120.149 119.914 0.048 0.000 2.591 105 V HA -0.108 4.015 4.120 0.004 0.000 0.249 105 V C 2.343 178.522 176.094 0.141 0.000 1.053 105 V CA 1.541 63.893 62.300 0.088 0.000 1.068 105 V CB -0.487 31.365 31.823 0.049 0.000 0.689 105 V HN 0.428 nan 8.190 nan 0.000 0.462 106 V N -0.290 119.683 119.914 0.100 0.000 2.427 106 V HA -0.173 3.949 4.120 0.004 0.000 0.248 106 V C 2.379 178.526 176.094 0.089 0.000 1.051 106 V CA 1.700 64.048 62.300 0.081 0.000 1.048 106 V CB -0.139 31.716 31.823 0.053 0.000 0.666 106 V HN 0.408 nan 8.190 nan 0.000 0.456 107 V N -0.799 119.180 119.914 0.109 0.000 2.379 107 V HA -0.199 3.924 4.120 0.004 0.000 0.245 107 V C 2.143 178.319 176.094 0.136 0.000 1.044 107 V CA 2.060 64.426 62.300 0.111 0.000 1.036 107 V CB -0.683 31.205 31.823 0.108 0.000 0.664 107 V HN 0.546 nan 8.190 nan 0.000 0.453 108 F N 0.880 120.848 119.950 0.030 0.000 2.095 108 F HA -0.209 4.320 4.527 0.004 0.000 0.298 108 F C 2.129 177.940 175.800 0.019 0.000 1.104 108 F CA 1.768 59.781 58.000 0.021 0.000 1.232 108 F CB -0.285 38.729 39.000 0.023 0.000 0.987 108 F HN 0.054 nan 8.300 nan 0.000 0.475 109 I N 0.078 120.686 120.570 0.063 0.000 2.286 109 I HA -0.310 3.862 4.170 0.004 0.000 0.248 109 I C 2.638 178.715 176.117 -0.066 0.000 1.115 109 I CA 1.155 62.433 61.300 -0.037 0.000 1.392 109 I CB -0.971 37.060 38.000 0.051 0.000 1.065 109 I HN 0.242 nan 8.210 nan 0.000 0.418 110 A N 0.571 123.384 122.820 -0.011 0.000 1.933 110 A HA -0.199 4.124 4.320 0.004 0.000 0.218 110 A C 2.332 179.910 177.584 -0.009 0.000 1.175 110 A CA 1.537 53.581 52.037 0.013 0.000 0.628 110 A CB -0.520 18.514 19.000 0.056 0.000 0.814 110 A HN 0.349 nan 8.150 nan 0.000 0.444 111 M N -0.787 118.772 119.600 -0.068 0.000 2.229 111 M HA -0.145 4.338 4.480 0.004 0.000 0.264 111 M C 2.141 178.342 176.300 -0.165 0.000 1.063 111 M CA 1.005 56.243 55.300 -0.104 0.000 1.114 111 M CB -0.180 32.329 32.600 -0.152 0.000 1.387 111 M HN 0.345 nan 8.290 nan 0.000 0.420 112 Q N 0.106 119.748 119.800 -0.264 0.000 2.187 112 Q HA 0.040 4.383 4.340 0.004 0.000 0.199 112 Q C 1.940 177.872 176.000 -0.114 0.000 0.957 112 Q CA 1.304 56.965 55.803 -0.236 0.000 0.857 112 Q CB -0.254 28.298 28.738 -0.310 0.000 0.929 112 Q HN 0.580 nan 8.270 nan 0.000 0.453 113 I N -0.301 120.222 120.570 -0.079 0.000 2.480 113 I HA -0.161 4.011 4.170 0.004 0.000 0.251 113 I C 1.815 177.926 176.117 -0.011 0.000 1.124 113 I CA 0.809 62.089 61.300 -0.033 0.000 1.444 113 I CB 0.076 38.068 38.000 -0.014 0.000 1.098 113 I HN 0.069 nan 8.210 nan 0.000 0.428 114 L N -0.397 120.827 121.223 0.002 0.000 2.515 114 L HA 0.383 4.726 4.340 0.004 0.000 0.223 114 L C 0.674 177.538 176.870 -0.010 0.000 1.079 114 L CA 0.119 54.974 54.840 0.025 0.000 0.857 114 L CB 0.298 42.417 42.059 0.099 0.000 1.050 114 L HN 0.323 nan 8.230 nan 0.000 0.476 115 G N -0.100 108.683 108.800 -0.029 0.000 2.906 115 G HA2 -0.167 3.795 3.960 0.004 0.000 0.686 115 G HA3 -0.167 3.795 3.960 0.004 0.000 0.686 115 G C -0.251 174.632 174.900 -0.029 0.000 1.170 115 G CA -0.370 44.707 45.100 -0.038 0.000 0.775 115 G HN 0.020 nan 8.290 nan 0.000 0.630 116 D N 1.337 121.740 120.400 0.005 0.000 2.127 116 D HA -0.208 4.435 4.640 0.004 0.000 0.190 116 D C 2.456 178.774 176.300 0.030 0.000 1.000 116 D CA 2.243 56.288 54.000 0.075 0.000 0.839 116 D CB 0.108 41.057 40.800 0.249 0.000 0.955 116 D HN 0.625 nan 8.370 nan 0.000 0.446 117 Q N 0.894 120.663 119.800 -0.052 0.000 2.133 117 Q HA -0.211 4.132 4.340 0.004 0.000 0.208 117 Q C 1.976 177.843 176.000 -0.221 0.000 0.991 117 Q CA 1.497 57.195 55.803 -0.176 0.000 0.867 117 Q CB -0.438 28.159 28.738 -0.235 0.000 0.911 117 Q HN 0.249 nan 8.270 nan 0.000 0.417 118 E N 0.313 120.384 120.200 -0.216 0.000 2.077 118 E HA -0.116 4.237 4.350 0.004 0.000 0.193 118 E C 1.744 178.043 176.600 -0.502 0.000 0.989 118 E CA 1.070 57.248 56.400 -0.370 0.000 0.800 118 E CB -0.106 29.451 29.700 -0.240 0.000 0.746 118 E HN 0.225 nan 8.360 nan 0.000 0.452 119 V N 0.400 120.227 119.914 -0.145 0.000 2.719 119 V HA -0.164 3.959 4.120 0.004 0.000 0.252 119 V C 2.269 178.422 176.094 0.099 0.000 1.065 119 V CA 1.648 64.001 62.300 0.088 0.000 1.086 119 V CB -0.443 31.474 31.823 0.157 0.000 0.700 119 V HN 0.324 nan 8.190 nan 0.000 0.467 120 M N -0.740 118.887 119.600 0.044 0.000 2.296 120 M HA -0.098 4.385 4.480 0.004 0.000 0.265 120 M C 2.028 178.433 176.300 0.174 0.000 1.064 120 M CA 1.649 57.044 55.300 0.158 0.000 1.109 120 M CB -0.346 32.361 32.600 0.179 0.000 1.396 120 M HN 0.272 nan 8.290 nan 0.000 0.430 121 L N -1.245 119.936 121.223 -0.069 0.000 2.131 121 L HA -0.204 4.139 4.340 0.004 0.000 0.210 121 L C 2.159 179.130 176.870 0.169 0.000 1.092 121 L CA 1.041 55.864 54.840 -0.028 0.000 0.759 121 L CB -0.462 41.358 42.059 -0.398 0.000 0.903 121 L HN 0.512 nan 8.230 nan 0.000 0.435 122 W N -0.889 120.577 121.300 0.276 0.000 2.588 122 W HA 0.135 4.798 4.660 0.005 0.000 0.277 122 W C 2.029 178.754 176.519 0.344 0.000 1.221 122 W CA 0.203 57.716 57.345 0.281 0.000 1.355 122 W CB -0.332 29.232 29.460 0.173 0.000 1.083 122 W HN 0.084 nan 8.180 nan 0.000 0.581 123 L N -0.043 121.474 121.223 0.490 0.000 2.554 123 L HA 0.306 4.648 4.340 0.004 0.000 0.225 123 L C 1.297 178.347 176.870 0.301 0.000 1.104 123 L CA -0.116 54.961 54.840 0.395 0.000 0.866 123 L CB -0.823 41.417 42.059 0.302 0.000 1.047 123 L HN -0.294 nan 8.230 nan 0.000 0.468 124 A N -0.151 122.835 122.820 0.277 0.000 2.366 124 A HA -0.002 4.321 4.320 0.004 0.000 0.249 124 A C -0.372 177.248 177.584 0.061 0.000 1.084 124 A CA -0.407 51.734 52.037 0.174 0.000 0.794 124 A CB 0.111 19.233 19.000 0.203 0.000 1.034 124 A HN 0.295 nan 8.150 nan 0.000 0.491 125 W N 1.569 122.690 121.300 -0.298 0.000 2.314 125 W HA 0.145 4.809 4.660 0.005 0.000 0.339 125 W C -2.529 173.756 176.519 -0.391 0.000 1.293 125 W CA -1.446 55.664 57.345 -0.390 0.000 1.288 125 W CB 0.029 29.213 29.460 -0.460 0.000 1.186 125 W HN 0.400 nan 8.180 nan 0.000 0.566 126 P HA -0.203 nan 4.420 nan 0.000 0.255 126 P C -0.089 177.030 177.300 -0.302 0.000 1.151 126 P CA 0.950 63.695 63.100 -0.592 0.000 0.767 126 P CB -0.499 30.769 31.700 -0.720 0.000 0.736 127 F N 0.894 120.675 119.950 -0.281 0.000 2.641 127 F HA 0.466 4.996 4.527 0.005 0.000 0.302 127 F C 0.152 175.869 175.800 -0.139 0.000 1.098 127 F CA -0.477 57.336 58.000 -0.311 0.000 1.318 127 F CB 0.357 39.000 39.000 -0.596 0.000 1.035 127 F HN 0.099 nan 8.300 nan 0.000 0.551 128 D N 0.346 120.576 120.400 -0.283 0.000 2.812 128 D HA 0.130 4.773 4.640 0.004 0.000 0.210 128 D C -2.512 173.687 176.300 -0.169 0.000 1.260 128 D CA -1.324 52.590 54.000 -0.143 0.000 0.817 128 D CB 2.503 43.253 40.800 -0.083 0.000 1.694 128 D HN -0.322 nan 8.370 nan 0.000 0.530 129 P HA -0.214 nan 4.420 nan 0.000 0.219 129 P C 1.383 178.659 177.300 -0.041 0.000 1.151 129 P CA 2.210 65.278 63.100 -0.052 0.000 0.850 129 P CB 0.054 31.749 31.700 -0.007 0.000 0.784 130 T N -4.117 110.405 114.554 -0.054 0.000 3.007 130 T HA -0.049 4.303 4.350 0.004 0.000 0.270 130 T C 1.411 176.075 174.700 -0.061 0.000 1.107 130 T CA 0.834 62.919 62.100 -0.025 0.000 1.118 130 T CB -0.920 67.933 68.868 -0.025 0.000 0.889 130 T HN 0.111 nan 8.240 nan 0.000 0.506 131 L N -0.298 120.810 121.223 -0.191 0.000 2.607 131 L HA 0.381 4.724 4.340 0.004 0.000 0.228 131 L C 2.528 179.222 176.870 -0.292 0.000 1.123 131 L CA -0.146 54.522 54.840 -0.286 0.000 0.890 131 L CB -0.301 41.444 42.059 -0.522 0.000 1.103 131 L HN 0.155 nan 8.230 nan 0.000 0.468 132 K N 1.202 121.482 120.400 -0.201 0.000 2.144 132 K HA -0.203 4.119 4.320 0.004 0.000 0.209 132 K C 1.174 177.554 176.600 -0.367 0.000 1.047 132 K CA 1.908 58.026 56.287 -0.282 0.000 0.927 132 K CB -0.071 32.259 32.500 -0.283 0.000 0.716 132 K HN 0.222 nan 8.250 nan 0.000 0.454 133 F N 1.143 121.037 119.950 -0.092 0.000 2.660 133 F HA 0.122 4.652 4.527 0.005 0.000 0.302 133 F C 0.116 175.835 175.800 -0.135 0.000 1.103 133 F CA 0.009 57.991 58.000 -0.031 0.000 1.340 133 F CB 0.413 39.420 39.000 0.013 0.000 1.048 133 F HN -0.136 nan 8.300 nan 0.000 0.551 134 E N 1.686 121.684 120.200 -0.337 0.000 2.148 134 E HA -0.020 4.333 4.350 0.004 0.000 0.308 134 E C 1.243 177.226 176.600 -1.029 0.000 1.278 134 E CA -0.186 55.575 56.400 -1.065 0.000 1.368 134 E CB -0.492 28.447 29.700 -1.268 0.000 1.229 134 E HN 0.517 nan 8.360 nan 0.000 0.494 135 F N 0.386 120.172 119.950 -0.274 0.000 2.214 135 F HA -0.270 4.260 4.527 0.005 0.000 0.302 135 F C 1.762 177.722 175.800 0.267 0.000 1.063 135 F CA 1.029 59.104 58.000 0.124 0.000 1.319 135 F CB -0.996 38.121 39.000 0.196 0.000 1.046 135 F HN 0.371 nan 8.300 nan 0.000 0.505 136 W N 1.217 122.331 121.300 -0.311 0.000 2.402 136 W HA 0.087 4.750 4.660 0.004 0.000 0.286 136 W C 2.117 178.723 176.519 0.145 0.000 1.221 136 W CA 0.784 58.121 57.345 -0.012 0.000 1.257 136 W CB -1.197 28.088 29.460 -0.291 0.000 1.120 136 W HN -0.117 nan 8.180 nan 0.000 0.551 137 R N -0.048 120.139 120.500 -0.522 0.000 2.139 137 R HA -0.211 4.132 4.340 0.004 0.000 0.243 137 R C 1.741 177.891 176.300 -0.250 0.000 1.145 137 R CA 1.973 57.830 56.100 -0.405 0.000 0.976 137 R CB -0.960 28.856 30.300 -0.808 0.000 0.866 137 R HN 0.343 nan 8.270 nan 0.000 0.449 138 Y N -1.353 118.787 120.300 -0.267 0.000 2.632 138 Y HA -0.075 4.478 4.550 0.005 0.000 0.301 138 Y C 0.966 176.680 175.900 -0.311 0.000 1.172 138 Y CA 0.564 58.400 58.100 -0.440 0.000 1.328 138 Y CB 0.115 38.072 38.460 -0.837 0.000 1.016 138 Y HN 0.025 nan 8.280 nan 0.000 0.529 139 F N -3.133 116.931 119.950 0.189 0.000 2.671 139 F HA 0.019 4.549 4.527 0.005 0.000 0.303 139 F C 2.279 177.934 175.800 -0.241 0.000 0.935 139 F CA 0.557 58.536 58.000 -0.036 0.000 1.136 139 F CB -0.707 38.372 39.000 0.132 0.000 0.929 139 F HN -0.145 nan 8.300 nan 0.000 0.659 140 T N -1.609 113.047 114.554 0.170 0.000 2.977 140 T HA -0.239 4.113 4.350 0.004 0.000 0.271 140 T C 1.558 176.310 174.700 0.085 0.000 1.105 140 T CA 1.906 64.098 62.100 0.153 0.000 1.116 140 T CB -1.080 67.974 68.868 0.311 0.000 0.878 140 T HN 0.554 nan 8.240 nan 0.000 0.509 141 H N 1.443 120.659 119.070 0.242 0.000 2.456 141 H HA 0.395 4.954 4.556 0.004 0.000 0.296 141 H C 2.182 177.635 175.328 0.207 0.000 1.079 141 H CA 0.782 56.953 56.048 0.205 0.000 1.322 141 H CB -0.841 29.051 29.762 0.216 0.000 1.388 141 H HN 0.491 nan 8.280 nan 0.000 0.538 142 A N 1.204 124.015 122.820 -0.015 0.000 2.168 142 A HA 0.098 4.420 4.320 0.004 0.000 0.215 142 A C 1.944 179.530 177.584 0.003 0.000 1.152 142 A CA 0.740 52.836 52.037 0.098 0.000 0.716 142 A CB -0.538 18.501 19.000 0.065 0.000 0.794 142 A HN 0.482 nan 8.150 nan 0.000 0.465 143 L N -0.972 120.247 121.223 -0.006 0.000 2.592 143 L HA 0.216 4.559 4.340 0.004 0.000 0.227 143 L C 0.466 177.295 176.870 -0.069 0.000 1.127 143 L CA -0.087 54.751 54.840 -0.002 0.000 0.884 143 L CB -0.261 41.821 42.059 0.038 0.000 1.065 143 L HN 0.351 nan 8.230 nan 0.000 0.457 144 M N -0.785 118.695 119.600 -0.200 0.000 2.300 144 M HA 0.372 4.854 4.480 0.004 0.000 0.348 144 M C -0.981 174.887 176.300 -0.722 0.000 1.151 144 M CA -0.261 54.861 55.300 -0.296 0.000 1.046 144 M CB 1.591 34.086 32.600 -0.175 0.000 1.647 144 M HN -0.021 nan 8.290 nan 0.000 0.451 145 H N 0.815 119.748 119.070 -0.228 0.000 2.895 145 H HA 0.413 4.971 4.556 0.004 0.000 0.373 145 H C -1.052 174.192 175.328 -0.141 0.000 1.174 145 H CA -0.560 55.453 56.048 -0.058 0.000 1.144 145 H CB 1.358 31.033 29.762 -0.144 0.000 1.793 145 H HN 0.564 nan 8.280 nan 0.000 0.551 146 F N 0.497 120.887 119.950 0.734 0.000 2.708 146 F HA 0.377 4.907 4.527 0.005 0.000 0.300 146 F C 0.136 176.174 175.800 0.396 0.000 1.118 146 F CA -0.166 58.094 58.000 0.433 0.000 1.307 146 F CB 0.288 39.428 39.000 0.235 0.000 0.986 146 F HN 0.495 nan 8.300 nan 0.000 0.522 147 S N -1.822 114.253 115.700 0.624 0.000 2.656 147 S HA 0.269 4.742 4.470 0.004 0.000 0.265 147 S C -0.191 174.576 174.600 0.278 0.000 1.110 147 S CA -0.825 57.642 58.200 0.444 0.000 0.821 147 S CB 0.865 64.239 63.200 0.290 0.000 1.099 147 S HN -0.071 nan 8.310 nan 0.000 0.471 148 L N 0.663 121.973 121.223 0.145 0.000 2.044 148 L HA 0.213 4.556 4.340 0.004 0.000 0.205 148 L C 2.509 179.223 176.870 -0.260 0.000 1.075 148 L CA 1.680 56.449 54.840 -0.118 0.000 0.747 148 L CB -0.943 41.098 42.059 -0.029 0.000 0.903 148 L HN 0.790 nan 8.230 nan 0.000 0.435 149 M N -1.298 118.166 119.600 -0.228 0.000 2.108 149 M HA -0.263 4.220 4.480 0.004 0.000 0.261 149 M C 2.303 178.382 176.300 -0.367 0.000 1.066 149 M CA 1.599 56.576 55.300 -0.538 0.000 1.107 149 M CB -1.660 30.677 32.600 -0.440 0.000 1.356 149 M HN 0.460 nan 8.290 nan 0.000 0.406 150 H N -0.228 118.776 119.070 -0.109 0.000 2.265 150 H HA -0.174 4.385 4.556 0.005 0.000 0.295 150 H C 2.218 177.525 175.328 -0.035 0.000 1.084 150 H CA 1.988 58.100 56.048 0.107 0.000 1.261 150 H CB 0.004 29.927 29.762 0.269 0.000 1.360 150 H HN 0.343 nan 8.280 nan 0.000 0.487 151 I N 0.380 120.705 120.570 -0.409 0.000 2.617 151 I HA -0.188 3.985 4.170 0.004 0.000 0.256 151 I C 2.252 178.068 176.117 -0.502 0.000 1.167 151 I CA 0.495 61.287 61.300 -0.847 0.000 1.469 151 I CB 0.019 37.392 38.000 -1.045 0.000 1.098 151 I HN 0.261 nan 8.210 nan 0.000 0.436 152 L N 0.649 121.632 121.223 -0.401 0.000 2.027 152 L HA -0.154 4.189 4.340 0.004 0.000 0.206 152 L C 2.073 178.901 176.870 -0.069 0.000 1.074 152 L CA 2.073 56.734 54.840 -0.299 0.000 0.745 152 L CB -0.819 40.999 42.059 -0.402 0.000 0.898 152 L HN 0.174 nan 8.230 nan 0.000 0.433 153 F N -0.627 119.318 119.950 -0.008 0.000 2.146 153 F HA -0.203 4.326 4.527 0.003 0.000 0.298 153 F C 2.254 178.197 175.800 0.239 0.000 1.096 153 F CA 0.638 58.705 58.000 0.112 0.000 1.275 153 F CB -0.352 38.742 39.000 0.157 0.000 1.008 153 F HN 0.223 nan 8.300 nan 0.000 0.480 154 N N 0.721 119.622 118.700 0.334 0.000 2.166 154 N HA -0.125 4.618 4.740 0.004 0.000 0.186 154 N C 1.812 177.484 175.510 0.270 0.000 1.019 154 N CA 1.030 54.255 53.050 0.292 0.000 0.856 154 N CB -0.514 38.046 38.487 0.122 0.000 0.993 154 N HN 0.274 nan 8.380 nan 0.000 0.426 155 L N 0.263 121.543 121.223 0.095 0.000 2.291 155 L HA 0.009 4.352 4.340 0.004 0.000 0.214 155 L C 1.944 178.923 176.870 0.182 0.000 1.120 155 L CA 0.337 55.245 54.840 0.114 0.000 0.799 155 L CB -0.239 41.777 42.059 -0.071 0.000 0.925 155 L HN 0.133 nan 8.230 nan 0.000 0.446 156 L N -1.674 119.645 121.223 0.160 0.000 2.023 156 L HA -0.164 4.179 4.340 0.004 0.000 0.205 156 L C 2.399 179.382 176.870 0.189 0.000 1.073 156 L CA 1.584 56.482 54.840 0.097 0.000 0.745 156 L CB -0.568 41.510 42.059 0.032 0.000 0.900 156 L HN 0.267 nan 8.230 nan 0.000 0.435 157 W N -0.365 121.053 121.300 0.197 0.000 2.358 157 W HA -0.245 4.417 4.660 0.004 0.000 0.303 157 W C 2.576 179.198 176.519 0.172 0.000 1.208 157 W CA 1.049 58.494 57.345 0.167 0.000 1.274 157 W CB -0.597 28.925 29.460 0.104 0.000 1.138 157 W HN 0.309 nan 8.180 nan 0.000 0.515 158 W N 0.572 122.049 121.300 0.294 0.000 2.335 158 W HA -0.261 4.402 4.660 0.004 0.000 0.311 158 W C 2.052 178.619 176.519 0.080 0.000 1.213 158 W CA 1.849 59.293 57.345 0.165 0.000 1.274 158 W CB -1.347 28.187 29.460 0.124 0.000 1.148 158 W HN 0.138 nan 8.180 nan 0.000 0.498 159 W N 1.044 122.238 121.300 -0.177 0.000 2.363 159 W HA -0.282 4.381 4.660 0.004 0.000 0.296 159 W C 1.782 177.972 176.519 -0.548 0.000 1.212 159 W CA 1.896 58.955 57.345 -0.477 0.000 1.260 159 W CB -1.264 27.860 29.460 -0.560 0.000 1.131 159 W HN -0.001 nan 8.180 nan 0.000 0.530 160 Y N 0.154 120.442 120.300 -0.019 0.000 2.269 160 Y HA -0.070 4.483 4.550 0.004 0.000 0.294 160 Y C 2.739 178.525 175.900 -0.190 0.000 1.120 160 Y CA 1.201 59.225 58.100 -0.126 0.000 1.159 160 Y CB -0.663 37.770 38.460 -0.046 0.000 1.024 160 Y HN -0.233 nan 8.280 nan 0.000 0.532 161 L N -1.288 119.944 121.223 0.015 0.000 2.127 161 L HA -0.012 4.331 4.340 0.004 0.000 0.203 161 L C 2.616 179.354 176.870 -0.220 0.000 1.080 161 L CA 1.140 55.965 54.840 -0.025 0.000 0.768 161 L CB -0.962 41.158 42.059 0.102 0.000 0.924 161 L HN 0.267 nan 8.230 nan 0.000 0.444 162 G N -0.141 108.366 108.800 -0.488 0.000 2.408 162 G HA2 -0.156 3.807 3.960 0.004 0.000 0.217 162 G HA3 -0.156 3.807 3.960 0.004 0.000 0.217 162 G C 1.584 176.111 174.900 -0.621 0.000 1.150 162 G CA 0.710 45.339 45.100 -0.785 0.000 0.776 162 G HN 0.461 nan 8.290 nan 0.000 0.542 163 G N 1.229 109.640 108.800 -0.648 0.000 2.421 163 G HA2 0.021 3.984 3.960 0.004 0.000 0.216 163 G HA3 0.021 3.984 3.960 0.004 0.000 0.216 163 G C 2.076 176.769 174.900 -0.345 0.000 1.171 163 G CA 1.617 46.359 45.100 -0.595 0.000 0.775 163 G HN 0.615 nan 8.290 nan 0.000 0.543 164 A N 0.153 122.827 122.820 -0.244 0.000 1.865 164 A HA -0.002 4.321 4.320 0.004 0.000 0.217 164 A C 2.637 180.161 177.584 -0.099 0.000 1.191 164 A CA 2.112 54.077 52.037 -0.121 0.000 0.623 164 A CB -0.860 18.107 19.000 -0.054 0.000 0.826 164 A HN 0.293 nan 8.150 nan 0.000 0.444 165 V N -0.010 119.832 119.914 -0.118 0.000 2.287 165 V HA -0.302 3.821 4.120 0.004 0.000 0.248 165 V C 2.569 178.601 176.094 -0.104 0.000 1.053 165 V CA 2.498 64.746 62.300 -0.087 0.000 1.027 165 V CB -0.780 30.965 31.823 -0.130 0.000 0.646 165 V HN 0.804 nan 8.190 nan 0.000 0.447 166 E N 0.250 120.353 120.200 -0.162 0.000 2.077 166 E HA -0.279 4.074 4.350 0.004 0.000 0.193 166 E C 2.330 178.877 176.600 -0.088 0.000 0.989 166 E CA 1.643 57.967 56.400 -0.126 0.000 0.800 166 E CB -0.154 29.450 29.700 -0.161 0.000 0.746 166 E HN 0.568 nan 8.360 nan 0.000 0.452 167 K N -0.071 120.267 120.400 -0.103 0.000 2.002 167 K HA -0.160 4.163 4.320 0.004 0.000 0.209 167 K C 2.152 178.730 176.600 -0.037 0.000 1.048 167 K CA 1.190 57.436 56.287 -0.068 0.000 0.930 167 K CB 0.090 32.545 32.500 -0.076 0.000 0.714 167 K HN -0.007 nan 8.250 nan 0.000 0.438 168 R N 0.155 120.638 120.500 -0.029 0.000 2.173 168 R HA 0.119 4.462 4.340 0.004 0.000 0.208 168 R C 1.989 178.291 176.300 0.004 0.000 1.035 168 R CA 0.675 56.772 56.100 -0.005 0.000 1.004 168 R CB 0.020 30.326 30.300 0.009 0.000 0.917 168 R HN 0.316 nan 8.270 nan 0.000 0.462 169 L N -1.070 120.152 121.223 -0.001 0.000 2.731 169 L HA 0.320 4.663 4.340 0.004 0.000 0.240 169 L C 0.484 177.350 176.870 -0.007 0.000 1.120 169 L CA 0.152 54.998 54.840 0.009 0.000 0.913 169 L CB 0.437 42.515 42.059 0.032 0.000 1.213 169 L HN 0.213 nan 8.230 nan 0.000 0.515 170 G N -0.210 108.578 108.800 -0.021 0.000 2.690 170 G HA2 -0.211 3.752 3.960 0.004 0.000 0.686 170 G HA3 -0.211 3.752 3.960 0.004 0.000 0.686 170 G C 0.333 175.218 174.900 -0.025 0.000 1.277 170 G CA -0.234 44.855 45.100 -0.018 0.000 0.799 170 G HN -0.045 nan 8.290 nan 0.000 0.613 171 S N 0.413 116.106 115.700 -0.011 0.000 2.383 171 S HA -0.075 4.398 4.470 0.004 0.000 0.229 171 S C 2.737 177.342 174.600 0.008 0.000 1.030 171 S CA 2.471 60.672 58.200 0.002 0.000 1.002 171 S CB -0.563 62.650 63.200 0.022 0.000 0.829 171 S HN 1.743 nan 8.310 nan 0.000 0.467 172 G N 1.934 110.737 108.800 0.006 0.000 2.446 172 G HA2 -0.298 3.664 3.960 0.004 0.000 0.217 172 G HA3 -0.298 3.664 3.960 0.004 0.000 0.217 172 G C 1.420 176.319 174.900 -0.002 0.000 1.168 172 G CA 1.471 46.576 45.100 0.008 0.000 0.771 172 G HN 0.436 nan 8.290 nan 0.000 0.551 173 K N 0.104 120.492 120.400 -0.020 0.000 2.063 173 K HA -0.022 4.301 4.320 0.004 0.000 0.208 173 K C 2.306 178.852 176.600 -0.089 0.000 1.048 173 K CA 1.025 57.278 56.287 -0.057 0.000 0.928 173 K CB -0.647 31.814 32.500 -0.066 0.000 0.713 173 K HN 0.270 nan 8.250 nan 0.000 0.442 174 L N 0.471 121.655 121.223 -0.066 0.000 2.093 174 L HA 0.033 4.376 4.340 0.004 0.000 0.208 174 L C 1.953 178.857 176.870 0.057 0.000 1.085 174 L CA 1.485 56.295 54.840 -0.051 0.000 0.755 174 L CB -0.289 41.729 42.059 -0.069 0.000 0.904 174 L HN 0.261 nan 8.230 nan 0.000 0.435 175 I N -1.709 118.900 120.570 0.065 0.000 2.179 175 I HA -0.275 3.898 4.170 0.004 0.000 0.242 175 I C 2.279 178.445 176.117 0.081 0.000 1.088 175 I CA 1.198 62.554 61.300 0.092 0.000 1.357 175 I CB -0.311 37.725 38.000 0.060 0.000 1.051 175 I HN 0.068 nan 8.210 nan 0.000 0.409 176 V N 1.133 121.074 119.914 0.046 0.000 2.295 176 V HA -0.287 3.835 4.120 0.004 0.000 0.246 176 V C 2.306 178.442 176.094 0.071 0.000 1.049 176 V CA 1.911 64.243 62.300 0.052 0.000 1.024 176 V CB -0.479 31.360 31.823 0.027 0.000 0.648 176 V HN 0.325 nan 8.190 nan 0.000 0.447 177 I N 0.097 120.679 120.570 0.020 0.000 2.208 177 I HA -0.254 3.919 4.170 0.004 0.000 0.245 177 I C 2.559 178.758 176.117 0.137 0.000 1.097 177 I CA 1.935 63.249 61.300 0.024 0.000 1.363 177 I CB -0.707 37.218 38.000 -0.126 0.000 1.051 177 I HN 0.347 nan 8.210 nan 0.000 0.413 178 T N 1.392 116.055 114.554 0.183 0.000 2.643 178 T HA -0.144 4.208 4.350 0.004 0.000 0.264 178 T C 1.972 176.836 174.700 0.274 0.000 1.045 178 T CA 1.309 63.567 62.100 0.265 0.000 1.155 178 T CB -0.454 68.598 68.868 0.306 0.000 0.863 178 T HN 0.215 nan 8.240 nan 0.000 0.420 179 L N 0.304 121.680 121.223 0.255 0.000 1.989 179 L HA -0.093 4.250 4.340 0.004 0.000 0.211 179 L C 2.557 179.700 176.870 0.456 0.000 1.071 179 L CA 1.475 56.540 54.840 0.375 0.000 0.749 179 L CB -0.628 41.544 42.059 0.189 0.000 0.890 179 L HN 0.277 nan 8.230 nan 0.000 0.431 180 I N -0.465 120.282 120.570 0.294 0.000 2.394 180 I HA -0.234 3.938 4.170 0.004 0.000 0.251 180 I C 2.718 178.970 176.117 0.225 0.000 1.136 180 I CA 1.347 62.793 61.300 0.243 0.000 1.425 180 I CB -0.270 37.831 38.000 0.169 0.000 1.079 180 I HN 0.349 nan 8.210 nan 0.000 0.425 181 S N 1.192 117.032 115.700 0.233 0.000 2.395 181 S HA -0.015 4.457 4.470 0.004 0.000 0.225 181 S C 2.260 177.016 174.600 0.259 0.000 1.027 181 S CA 0.605 58.940 58.200 0.225 0.000 0.965 181 S CB -0.433 62.905 63.200 0.229 0.000 0.812 181 S HN 0.363 nan 8.310 nan 0.000 0.482 182 A N 2.123 125.130 122.820 0.312 0.000 1.877 182 A HA 0.068 4.391 4.320 0.004 0.000 0.216 182 A C 2.233 180.065 177.584 0.412 0.000 1.186 182 A CA 1.621 53.879 52.037 0.369 0.000 0.620 182 A CB -0.957 18.250 19.000 0.346 0.000 0.822 182 A HN 0.510 nan 8.150 nan 0.000 0.443 183 L N -0.077 121.300 121.223 0.256 0.000 1.976 183 L HA -0.097 4.245 4.340 0.004 0.000 0.209 183 L C 2.300 179.341 176.870 0.286 0.000 1.071 183 L CA 1.914 56.864 54.840 0.184 0.000 0.746 183 L CB -0.607 41.445 42.059 -0.012 0.000 0.890 183 L HN 0.399 nan 8.230 nan 0.000 0.432 184 L N -0.530 120.802 121.223 0.181 0.000 2.141 184 L HA -0.123 4.219 4.340 0.004 0.000 0.209 184 L C 2.589 179.508 176.870 0.082 0.000 1.094 184 L CA 1.217 56.136 54.840 0.132 0.000 0.763 184 L CB -0.849 41.261 42.059 0.085 0.000 0.908 184 L HN 0.530 nan 8.230 nan 0.000 0.437 185 S N -0.337 115.408 115.700 0.074 0.000 2.414 185 S HA -0.048 4.425 4.470 0.004 0.000 0.227 185 S C 2.039 176.482 174.600 -0.261 0.000 1.022 185 S CA 0.711 58.882 58.200 -0.048 0.000 0.958 185 S CB -0.604 62.630 63.200 0.057 0.000 0.797 185 S HN 0.388 nan 8.310 nan 0.000 0.493 186 G N 0.226 108.918 108.800 -0.180 0.000 2.394 186 G HA2 -0.144 3.819 3.960 0.004 0.000 0.215 186 G HA3 -0.144 3.819 3.960 0.004 0.000 0.215 186 G C 1.259 175.484 174.900 -1.125 0.000 1.165 186 G CA 0.705 45.416 45.100 -0.648 0.000 0.784 186 G HN 0.544 nan 8.290 nan 0.000 0.535 187 Y N 1.182 120.970 120.300 -0.854 0.000 2.165 187 Y HA -0.147 4.405 4.550 0.005 0.000 0.286 187 Y C 2.740 178.284 175.900 -0.594 0.000 1.155 187 Y CA 1.646 59.343 58.100 -0.672 0.000 1.164 187 Y CB -0.218 38.178 38.460 -0.107 0.000 0.978 187 Y HN 0.049 nan 8.280 nan 0.000 0.513 188 V N 0.012 119.576 119.914 -0.583 0.000 2.346 188 V HA -0.253 3.870 4.120 0.004 0.000 0.244 188 V C 2.308 177.782 176.094 -1.034 0.000 1.037 188 V CA 1.943 63.793 62.300 -0.750 0.000 1.029 188 V CB -0.728 30.748 31.823 -0.577 0.000 0.663 188 V HN 0.331 nan 8.190 nan 0.000 0.454 189 Q N 0.168 119.374 119.800 -0.989 0.000 2.112 189 Q HA -0.257 4.086 4.340 0.004 0.000 0.206 189 Q C 2.274 177.794 176.000 -0.800 0.000 0.987 189 Q CA 1.949 57.156 55.803 -0.992 0.000 0.858 189 Q CB -0.564 27.374 28.738 -1.335 0.000 0.905 189 Q HN 0.585 nan 8.270 nan 0.000 0.420 190 Q N 0.479 119.762 119.800 -0.861 0.000 2.112 190 Q HA -0.204 4.139 4.340 0.004 0.000 0.206 190 Q C 1.487 177.276 176.000 -0.352 0.000 0.987 190 Q CA 1.973 57.459 55.803 -0.527 0.000 0.858 190 Q CB -0.047 28.207 28.738 -0.807 0.000 0.905 190 Q HN 0.488 nan 8.270 nan 0.000 0.420 191 K N -1.112 119.038 120.400 -0.418 0.000 2.366 191 K HA 0.006 4.329 4.320 0.004 0.000 0.198 191 K C 2.002 178.643 176.600 0.069 0.000 1.044 191 K CA 0.469 56.637 56.287 -0.199 0.000 0.973 191 K CB 0.061 32.412 32.500 -0.247 0.000 0.767 191 K HN 0.254 nan 8.250 nan 0.000 0.475 192 F N 0.078 119.873 119.950 -0.259 0.000 2.220 192 F HA -0.087 4.443 4.527 0.005 0.000 0.290 192 F C 2.217 177.920 175.800 -0.162 0.000 1.080 192 F CA 0.503 58.377 58.000 -0.210 0.000 1.318 192 F CB 0.371 39.228 39.000 -0.238 0.000 1.063 192 F HN 0.029 nan 8.300 nan 0.000 0.498 193 S N -0.819 114.916 115.700 0.058 0.000 2.666 193 S HA 0.543 5.016 4.470 0.004 0.000 0.239 193 S C 0.518 175.141 174.600 0.038 0.000 1.031 193 S CA 0.127 58.347 58.200 0.033 0.000 1.015 193 S CB 0.635 63.857 63.200 0.036 0.000 0.981 193 S HN 0.545 nan 8.310 nan 0.000 0.547 194 G N 2.818 111.612 108.800 -0.010 0.000 2.685 194 G HA2 -0.085 3.878 3.960 0.004 0.000 0.387 194 G HA3 -0.085 3.878 3.960 0.004 0.000 0.387 194 G C -2.503 172.359 174.900 -0.063 0.000 1.324 194 G CA -0.283 44.788 45.100 -0.049 0.000 0.878 194 G HN 0.138 nan 8.290 nan 0.000 0.527 195 P HA 0.067 nan 4.420 nan 0.000 0.245 195 P C 0.157 177.036 177.300 -0.702 0.000 1.212 195 P CA 0.805 63.607 63.100 -0.496 0.000 0.774 195 P CB -0.021 31.323 31.700 -0.593 0.000 0.999 196 W N 2.294 123.551 121.300 -0.070 0.000 1.912 196 W HA 0.372 5.035 4.660 0.004 0.000 0.399 196 W C -0.064 176.429 176.519 -0.044 0.000 0.800 196 W CA -1.053 56.218 57.345 -0.124 0.000 1.593 196 W CB -0.466 28.929 29.460 -0.108 0.000 1.769 196 W HN -0.113 nan 8.180 nan 0.000 0.281 197 F N 0.296 120.359 119.950 0.188 0.000 2.685 197 F HA 1.000 5.529 4.527 0.004 0.000 0.315 197 F C -0.073 175.939 175.800 0.353 0.000 1.126 197 F CA -2.098 55.996 58.000 0.158 0.000 0.950 197 F CB 1.091 40.100 39.000 0.015 0.000 1.360 197 F HN 0.073 nan 8.300 nan 0.000 0.469 198 G N -0.975 108.291 108.800 0.777 0.000 2.576 198 G HA2 0.740 4.703 3.960 0.004 0.000 0.290 198 G HA3 0.740 4.703 3.960 0.004 0.000 0.290 198 G C -0.875 174.372 174.900 0.578 0.000 1.442 198 G CA -0.335 45.165 45.100 0.666 0.000 0.792 198 G HN 2.179 nan 8.290 nan 0.000 0.491 199 G N -1.534 107.394 108.800 0.213 0.000 2.525 199 G HA2 0.168 4.131 3.960 0.004 0.000 0.685 199 G HA3 0.168 4.131 3.960 0.004 0.000 0.685 199 G C 0.096 175.135 174.900 0.231 0.000 1.285 199 G CA -0.338 44.777 45.100 0.025 0.000 0.849 199 G HN 1.192 nan 8.290 nan 0.000 0.653 200 L N 1.465 122.880 121.223 0.319 0.000 2.660 200 L HA 0.073 4.416 4.340 0.004 0.000 0.238 200 L C 2.449 179.533 176.870 0.357 0.000 1.161 200 L CA 0.639 55.666 54.840 0.312 0.000 0.937 200 L CB -0.371 41.846 42.059 0.264 0.000 1.122 200 L HN 0.636 nan 8.230 nan 0.000 0.435 201 S N 0.458 116.411 115.700 0.422 0.000 2.353 201 S HA -0.184 4.288 4.470 0.004 0.000 0.222 201 S C 2.100 176.958 174.600 0.431 0.000 1.035 201 S CA 1.574 60.054 58.200 0.467 0.000 1.025 201 S CB -0.497 63.059 63.200 0.594 0.000 0.902 201 S HN 0.640 nan 8.310 nan 0.000 0.440 202 G N 1.344 110.361 108.800 0.362 0.000 2.440 202 G HA2 -0.163 3.800 3.960 0.004 0.000 0.218 202 G HA3 -0.163 3.800 3.960 0.004 0.000 0.218 202 G C 1.452 176.536 174.900 0.307 0.000 1.154 202 G CA 1.091 46.370 45.100 0.299 0.000 0.767 202 G HN 0.434 nan 8.290 nan 0.000 0.552 203 V N 0.334 120.433 119.914 0.308 0.000 2.358 203 V HA -0.137 3.986 4.120 0.004 0.000 0.246 203 V C 2.969 179.246 176.094 0.305 0.000 1.047 203 V CA 1.270 63.754 62.300 0.307 0.000 1.035 203 V CB -0.321 31.689 31.823 0.311 0.000 0.658 203 V HN 0.234 nan 8.190 nan 0.000 0.452 204 V N -1.191 118.898 119.914 0.292 0.000 2.407 204 V HA -0.271 3.852 4.120 0.004 0.000 0.248 204 V C 2.199 178.285 176.094 -0.013 0.000 1.055 204 V CA 2.047 64.450 62.300 0.172 0.000 1.049 204 V CB -0.655 31.228 31.823 0.101 0.000 0.662 204 V HN 0.544 nan 8.190 nan 0.000 0.455 205 Y N 0.244 120.554 120.300 0.017 0.000 2.242 205 Y HA -0.108 4.445 4.550 0.004 0.000 0.291 205 Y C 2.432 178.376 175.900 0.072 0.000 1.137 205 Y CA 1.247 59.336 58.100 -0.018 0.000 1.181 205 Y CB -0.602 37.849 38.460 -0.015 0.000 0.989 205 Y HN 0.208 nan 8.280 nan 0.000 0.527 206 A N -0.223 122.744 122.820 0.245 0.000 1.933 206 A HA -0.151 4.172 4.320 0.004 0.000 0.218 206 A C 2.211 179.932 177.584 0.229 0.000 1.175 206 A CA 1.424 53.604 52.037 0.238 0.000 0.628 206 A CB -0.999 18.138 19.000 0.228 0.000 0.814 206 A HN 0.473 nan 8.150 nan 0.000 0.444 207 L N -1.152 120.178 121.223 0.178 0.000 2.093 207 L HA -0.206 4.137 4.340 0.004 0.000 0.208 207 L C 2.850 179.817 176.870 0.162 0.000 1.085 207 L CA 1.387 56.325 54.840 0.163 0.000 0.755 207 L CB -0.441 41.691 42.059 0.122 0.000 0.904 207 L HN 0.450 nan 8.230 nan 0.000 0.435 208 M N -0.865 118.764 119.600 0.048 0.000 2.077 208 M HA -0.117 4.366 4.480 0.004 0.000 0.261 208 M C 2.308 178.699 176.300 0.152 0.000 1.070 208 M CA 2.012 57.311 55.300 -0.003 0.000 1.125 208 M CB -0.940 31.476 32.600 -0.307 0.000 1.339 208 M HN 0.307 nan 8.290 nan 0.000 0.409 209 G N -1.279 107.633 108.800 0.185 0.000 2.443 209 G HA2 -0.235 3.728 3.960 0.004 0.000 0.219 209 G HA3 -0.235 3.728 3.960 0.004 0.000 0.219 209 G C 1.341 176.431 174.900 0.316 0.000 1.131 209 G CA 0.510 45.785 45.100 0.291 0.000 0.775 209 G HN 0.420 nan 8.290 nan 0.000 0.547 210 Y N 0.770 121.178 120.300 0.179 0.000 2.176 210 Y HA 0.015 4.567 4.550 0.004 0.000 0.291 210 Y C 2.796 178.769 175.900 0.122 0.000 1.122 210 Y CA 1.189 59.374 58.100 0.141 0.000 1.128 210 Y CB -0.078 38.448 38.460 0.110 0.000 1.005 210 Y HN 0.008 nan 8.280 nan 0.000 0.509 211 V N -0.337 119.762 119.914 0.309 0.000 2.594 211 V HA -0.282 3.841 4.120 0.004 0.000 0.253 211 V C 1.884 178.067 176.094 0.148 0.000 1.069 211 V CA 1.978 64.403 62.300 0.208 0.000 1.082 211 V CB -0.877 31.058 31.823 0.187 0.000 0.680 211 V HN 0.707 nan 8.190 nan 0.000 0.469 212 W N 0.334 121.649 121.300 0.025 0.000 2.463 212 W HA -0.065 4.599 4.660 0.006 0.000 0.316 212 W C 2.101 178.627 176.519 0.012 0.000 1.170 212 W CA 1.293 58.655 57.345 0.028 0.000 1.355 212 W CB -0.682 28.799 29.460 0.036 0.000 1.159 212 W HN 0.180 nan 8.180 nan 0.000 0.487 213 L N 1.929 122.948 121.223 -0.340 0.000 2.079 213 L HA -0.145 4.198 4.340 0.004 0.000 0.210 213 L C 2.570 179.169 176.870 -0.450 0.000 1.081 213 L CA 2.364 56.825 54.840 -0.632 0.000 0.752 213 L CB -1.181 40.738 42.059 -0.233 0.000 0.896 213 L HN 0.047 nan 8.230 nan 0.000 0.433 214 R N -0.127 120.147 120.500 -0.376 0.000 2.073 214 R HA -0.063 4.280 4.340 0.004 0.000 0.234 214 R C 2.175 178.343 176.300 -0.220 0.000 1.134 214 R CA 1.750 57.638 56.100 -0.353 0.000 0.952 214 R CB -1.336 28.694 30.300 -0.450 0.000 0.850 214 R HN 0.420 nan 8.270 nan 0.000 0.433 215 G N -0.006 108.697 108.800 -0.162 0.000 2.448 215 G HA2 -0.152 3.811 3.960 0.004 0.000 0.218 215 G HA3 -0.152 3.811 3.960 0.004 0.000 0.218 215 G C 1.157 175.970 174.900 -0.146 0.000 1.135 215 G CA 0.332 45.390 45.100 -0.070 0.000 0.784 215 G HN 0.303 nan 8.290 nan 0.000 0.543 216 E N 0.404 120.418 120.200 -0.310 0.000 2.122 216 E HA 0.029 4.382 4.350 0.004 0.000 0.190 216 E C 2.714 179.165 176.600 -0.248 0.000 0.977 216 E CA 0.325 56.528 56.400 -0.328 0.000 0.820 216 E CB -0.041 29.284 29.700 -0.626 0.000 0.770 216 E HN 0.296 nan 8.360 nan 0.000 0.462 217 R N 0.529 120.870 120.500 -0.265 0.000 2.112 217 R HA -0.005 4.337 4.340 0.004 0.000 0.216 217 R C 0.436 176.638 176.300 -0.164 0.000 1.080 217 R CA 0.724 56.700 56.100 -0.207 0.000 0.996 217 R CB 0.090 30.250 30.300 -0.233 0.000 0.902 217 R HN -0.000 nan 8.270 nan 0.000 0.449 218 D N 0.028 120.334 120.400 -0.156 0.000 2.607 218 D HA 0.217 4.860 4.640 0.004 0.000 0.318 218 D C -2.066 174.183 176.300 -0.085 0.000 1.212 218 D CA -2.326 51.606 54.000 -0.113 0.000 0.861 218 D CB 1.071 41.805 40.800 -0.109 0.000 1.064 218 D HN -0.196 nan 8.370 nan 0.000 0.500 219 P HA -0.218 nan 4.420 nan 0.000 0.218 219 P C 1.065 178.338 177.300 -0.044 0.000 1.154 219 P CA 1.347 64.409 63.100 -0.064 0.000 0.872 219 P CB 0.196 31.852 31.700 -0.073 0.000 0.790 220 Q N -0.688 119.086 119.800 -0.043 0.000 2.541 220 Q HA -0.085 4.258 4.340 0.004 0.000 0.215 220 Q C 1.999 177.989 176.000 -0.018 0.000 0.977 220 Q CA 1.197 56.982 55.803 -0.030 0.000 0.934 220 Q CB -0.516 28.203 28.738 -0.031 0.000 0.988 220 Q HN 0.395 nan 8.270 nan 0.000 0.521 221 S N -0.892 114.799 115.700 -0.016 0.000 2.447 221 S HA -0.040 4.433 4.470 0.004 0.000 0.233 221 S C 1.602 176.214 174.600 0.019 0.000 1.006 221 S CA 0.676 58.879 58.200 0.004 0.000 0.957 221 S CB -0.148 63.056 63.200 0.005 0.000 0.773 221 S HN 0.532 nan 8.310 nan 0.000 0.507 222 G N 0.477 109.289 108.800 0.019 0.000 2.141 222 G HA2 -0.212 3.751 3.960 0.004 0.000 0.242 222 G HA3 -0.212 3.751 3.960 0.004 0.000 0.242 222 G C -0.109 174.829 174.900 0.063 0.000 0.982 222 G CA 0.283 45.401 45.100 0.031 0.000 0.662 222 G HN 0.588 nan 8.290 nan 0.000 0.527 223 I N -0.253 120.367 120.570 0.083 0.000 2.689 223 I HA 0.758 4.930 4.170 0.004 0.000 0.299 223 I C -0.422 175.814 176.117 0.198 0.000 1.059 223 I CA -1.521 59.849 61.300 0.118 0.000 1.055 223 I CB 2.253 40.315 38.000 0.102 0.000 1.243 223 I HN 0.308 nan 8.210 nan 0.000 0.425 224 Y N 6.214 126.534 120.300 0.033 0.000 2.521 224 Y HA 0.520 5.072 4.550 0.005 0.000 0.326 224 Y C -2.493 173.464 175.900 0.095 0.000 1.176 224 Y CA -1.144 56.985 58.100 0.048 0.000 1.079 224 Y CB 0.976 39.451 38.460 0.025 0.000 1.341 224 Y HN 0.408 nan 8.280 nan 0.000 0.456 225 L N 5.732 126.829 121.223 -0.210 0.000 2.280 225 L HA 0.473 4.816 4.340 0.004 0.000 0.287 225 L C -0.467 176.234 176.870 -0.282 0.000 1.023 225 L CA -0.169 54.526 54.840 -0.242 0.000 0.819 225 L CB 1.453 43.590 42.059 0.130 0.000 1.212 225 L HN 0.780 nan 8.230 nan 0.000 0.420 226 Q N 3.291 122.791 119.800 -0.500 0.000 2.269 226 Q HA -0.113 4.229 4.340 0.004 0.000 0.300 226 Q C 0.786 176.837 176.000 0.084 0.000 1.070 226 Q CA 0.244 55.980 55.803 -0.112 0.000 0.957 226 Q CB 0.622 29.301 28.738 -0.098 0.000 1.131 226 Q HN 0.497 nan 8.270 nan 0.000 0.377 227 R N 2.686 123.305 120.500 0.198 0.000 2.316 227 R HA -0.151 4.191 4.340 0.004 0.000 0.232 227 R C 1.799 178.172 176.300 0.121 0.000 1.137 227 R CA 1.681 57.877 56.100 0.160 0.000 1.012 227 R CB -0.402 30.004 30.300 0.176 0.000 0.859 227 R HN 0.830 nan 8.270 nan 0.000 0.474 228 G N -0.303 108.582 108.800 0.141 0.000 2.395 228 G HA2 -0.133 3.829 3.960 0.004 0.000 0.214 228 G HA3 -0.133 3.829 3.960 0.004 0.000 0.214 228 G C 1.274 176.388 174.900 0.356 0.000 1.177 228 G CA 0.395 45.629 45.100 0.224 0.000 0.794 228 G HN 0.279 nan 8.290 nan 0.000 0.532 229 L N 0.342 121.662 121.223 0.162 0.000 2.131 229 L HA 0.049 4.391 4.340 0.004 0.000 0.210 229 L C 2.653 179.650 176.870 0.211 0.000 1.092 229 L CA 0.608 55.526 54.840 0.130 0.000 0.759 229 L CB -0.383 41.690 42.059 0.024 0.000 0.903 229 L HN 0.178 nan 8.230 nan 0.000 0.435 230 I N -0.156 120.462 120.570 0.079 0.000 2.756 230 I HA -0.247 3.925 4.170 0.004 0.000 0.262 230 I C 2.142 178.242 176.117 -0.029 0.000 1.225 230 I CA 0.679 61.934 61.300 -0.075 0.000 1.472 230 I CB 0.235 38.061 38.000 -0.290 0.000 1.094 230 I HN 0.184 nan 8.210 nan 0.000 0.454 231 I N -0.026 120.603 120.570 0.098 0.000 2.400 231 I HA -0.163 4.009 4.170 0.004 0.000 0.248 231 I C 2.226 178.395 176.117 0.086 0.000 1.109 231 I CA 1.284 62.611 61.300 0.046 0.000 1.425 231 I CB -1.309 36.693 38.000 0.003 0.000 1.094 231 I HN 0.107 nan 8.210 nan 0.000 0.425 232 F N 1.767 121.720 119.950 0.005 0.000 2.069 232 F HA -0.199 4.331 4.527 0.005 0.000 0.298 232 F C 2.713 178.546 175.800 0.055 0.000 1.113 232 F CA 1.487 59.508 58.000 0.035 0.000 1.214 232 F CB -1.366 37.685 39.000 0.084 0.000 0.978 232 F HN 0.034 nan 8.300 nan 0.000 0.474 233 A N 0.703 123.650 122.820 0.211 0.000 1.859 233 A HA -0.227 4.096 4.320 0.004 0.000 0.218 233 A C 2.312 179.996 177.584 0.167 0.000 1.209 233 A CA 2.180 54.251 52.037 0.056 0.000 0.639 233 A CB -1.312 17.571 19.000 -0.195 0.000 0.835 233 A HN 0.398 nan 8.150 nan 0.000 0.450 234 L N -0.762 120.491 121.223 0.050 0.000 2.083 234 L HA -0.164 4.178 4.340 0.004 0.000 0.209 234 L C 2.538 179.370 176.870 -0.063 0.000 1.083 234 L CA 1.133 55.956 54.840 -0.028 0.000 0.752 234 L CB -0.567 41.451 42.059 -0.068 0.000 0.899 234 L HN 0.416 nan 8.230 nan 0.000 0.433 235 I N -1.113 119.454 120.570 -0.004 0.000 2.286 235 I HA -0.350 3.823 4.170 0.004 0.000 0.248 235 I C 2.448 178.613 176.117 0.081 0.000 1.115 235 I CA 1.636 62.924 61.300 -0.019 0.000 1.392 235 I CB -0.336 37.637 38.000 -0.045 0.000 1.065 235 I HN 0.518 nan 8.210 nan 0.000 0.418 236 W N 1.856 123.106 121.300 -0.083 0.000 2.358 236 W HA -0.198 4.464 4.660 0.002 0.000 0.303 236 W C 2.326 178.762 176.519 -0.140 0.000 1.208 236 W CA 0.947 58.258 57.345 -0.056 0.000 1.274 236 W CB 0.040 29.514 29.460 0.023 0.000 1.138 236 W HN 0.019 nan 8.180 nan 0.000 0.515 237 I N 0.355 120.718 120.570 -0.345 0.000 2.142 237 I HA -0.334 3.839 4.170 0.004 0.000 0.240 237 I C 2.285 177.716 176.117 -1.142 0.000 1.078 237 I CA 1.286 62.122 61.300 -0.773 0.000 1.343 237 I CB -1.112 36.469 38.000 -0.698 0.000 1.046 237 I HN -0.200 nan 8.210 nan 0.000 0.405 238 V N 1.253 120.610 119.914 -0.927 0.000 2.392 238 V HA -0.318 3.805 4.120 0.004 0.000 0.249 238 V C 2.699 178.601 176.094 -0.320 0.000 1.059 238 V CA 2.013 63.874 62.300 -0.733 0.000 1.051 238 V CB -0.988 30.622 31.823 -0.356 0.000 0.658 238 V HN 0.519 nan 8.190 nan 0.000 0.455 239 A N 0.232 122.907 122.820 -0.243 0.000 2.019 239 A HA -0.053 4.270 4.320 0.004 0.000 0.219 239 A C 2.352 179.889 177.584 -0.080 0.000 1.164 239 A CA 1.750 53.758 52.037 -0.049 0.000 0.644 239 A CB -0.886 18.242 19.000 0.213 0.000 0.805 239 A HN 0.542 nan 8.150 nan 0.000 0.449 240 G N -1.540 107.028 108.800 -0.385 0.000 2.408 240 G HA2 -0.142 3.821 3.960 0.004 0.000 0.215 240 G HA3 -0.142 3.821 3.960 0.004 0.000 0.215 240 G C 1.158 176.070 174.900 0.021 0.000 1.156 240 G CA 0.666 45.565 45.100 -0.335 0.000 0.793 240 G HN 0.594 nan 8.290 nan 0.000 0.535 241 W N -0.082 121.225 121.300 0.011 0.000 2.632 241 W HA 0.257 4.919 4.660 0.003 0.000 0.248 241 W C 1.062 177.587 176.519 0.012 0.000 1.259 241 W CA -0.166 57.194 57.345 0.024 0.000 1.288 241 W CB -0.809 28.708 29.460 0.095 0.000 1.136 241 W HN 0.111 nan 8.180 nan 0.000 0.640 242 F N -0.216 119.804 119.950 0.117 0.000 2.071 242 F HA 0.116 4.645 4.527 0.002 0.000 0.206 242 F C 1.387 177.213 175.800 0.042 0.000 1.258 242 F CA -0.698 57.344 58.000 0.069 0.000 1.283 242 F CB -1.178 37.862 39.000 0.066 0.000 1.834 242 F HN -0.462 nan 8.300 nan 0.000 0.216 251 N N 0.455 119.036 118.700 -0.197 0.000 2.751 251 N HA 0.502 5.245 4.740 0.004 0.000 0.234 251 N C 0.768 176.048 175.510 -0.383 0.000 1.403 251 N CA 0.365 53.203 53.050 -0.354 0.000 0.747 251 N CB 0.953 39.088 38.487 -0.588 0.000 1.326 251 N HN 2.073 nan 8.380 nan 0.000 0.532 252 G N -0.581 108.146 108.800 -0.122 0.000 2.780 252 G HA2 0.199 4.162 3.960 0.004 0.000 0.205 252 G HA3 0.199 4.162 3.960 0.004 0.000 0.205 252 G C 1.460 176.175 174.900 -0.308 0.000 1.158 252 G CA 1.514 46.540 45.100 -0.123 0.000 0.812 252 G HN 1.103 nan 8.290 nan 0.000 0.521 253 A N -0.037 122.579 122.820 -0.340 0.000 2.021 253 A HA 0.107 4.430 4.320 0.004 0.000 0.216 253 A C 1.850 179.409 177.584 -0.041 0.000 1.163 253 A CA 1.094 53.001 52.037 -0.217 0.000 0.676 253 A CB -0.424 18.471 19.000 -0.175 0.000 0.818 253 A HN 0.588 nan 8.150 nan 0.000 0.453 254 H N -0.813 118.105 119.070 -0.253 0.000 2.293 254 H HA -0.091 4.468 4.556 0.004 0.000 0.300 254 H C 1.919 177.079 175.328 -0.280 0.000 1.082 254 H CA 1.044 56.772 56.048 -0.532 0.000 1.308 254 H CB -0.022 29.201 29.762 -0.899 0.000 1.375 254 H HN 0.296 nan 8.280 nan 0.000 0.495 255 I N 1.050 121.625 120.570 0.010 0.000 2.142 255 I HA -0.219 3.954 4.170 0.004 0.000 0.240 255 I C 2.690 178.841 176.117 0.056 0.000 1.078 255 I CA 1.224 62.571 61.300 0.079 0.000 1.343 255 I CB -1.107 36.973 38.000 0.133 0.000 1.046 255 I HN 0.252 nan 8.210 nan 0.000 0.405 256 A N 0.219 123.038 122.820 -0.002 0.000 2.015 256 A HA -0.049 4.274 4.320 0.004 0.000 0.219 256 A C 2.400 180.025 177.584 0.069 0.000 1.163 256 A CA 1.587 53.626 52.037 0.003 0.000 0.646 256 A CB -1.090 17.864 19.000 -0.076 0.000 0.806 256 A HN 0.463 nan 8.150 nan 0.000 0.448 257 G N -0.407 108.454 108.800 0.101 0.000 2.396 257 G HA2 -0.033 3.930 3.960 0.004 0.000 0.214 257 G HA3 -0.033 3.930 3.960 0.004 0.000 0.214 257 G C 1.445 176.475 174.900 0.216 0.000 1.166 257 G CA 0.928 46.136 45.100 0.179 0.000 0.793 257 G HN 0.410 nan 8.290 nan 0.000 0.533 258 L N 1.322 122.682 121.223 0.228 0.000 2.083 258 L HA 0.098 4.441 4.340 0.004 0.000 0.209 258 L C 3.101 180.089 176.870 0.196 0.000 1.083 258 L CA 2.005 56.992 54.840 0.244 0.000 0.752 258 L CB -0.448 41.755 42.059 0.240 0.000 0.899 258 L HN 0.241 nan 8.230 nan 0.000 0.433 259 A N -1.292 121.620 122.820 0.153 0.000 1.877 259 A HA -0.162 4.161 4.320 0.004 0.000 0.216 259 A C 2.238 179.904 177.584 0.136 0.000 1.186 259 A CA 2.033 54.145 52.037 0.125 0.000 0.620 259 A CB -1.087 17.966 19.000 0.087 0.000 0.822 259 A HN 0.273 nan 8.150 nan 0.000 0.443 260 V N -0.031 119.970 119.914 0.146 0.000 2.343 260 V HA -0.182 3.941 4.120 0.004 0.000 0.247 260 V C 2.791 179.013 176.094 0.213 0.000 1.051 260 V CA 1.970 64.365 62.300 0.159 0.000 1.036 260 V CB -1.510 30.407 31.823 0.156 0.000 0.654 260 V HN 0.616 nan 8.190 nan 0.000 0.451 261 G N -0.168 108.779 108.800 0.245 0.000 2.404 261 G HA2 -0.178 3.785 3.960 0.004 0.000 0.215 261 G HA3 -0.178 3.785 3.960 0.004 0.000 0.215 261 G C 1.582 176.670 174.900 0.313 0.000 1.174 261 G CA 0.868 46.169 45.100 0.335 0.000 0.780 261 G HN 0.453 nan 8.290 nan 0.000 0.537 262 L N 0.750 122.119 121.223 0.244 0.000 2.042 262 L HA -0.095 4.248 4.340 0.004 0.000 0.210 262 L C 3.437 180.422 176.870 0.191 0.000 1.076 262 L CA 1.087 56.054 54.840 0.212 0.000 0.749 262 L CB -0.532 41.654 42.059 0.211 0.000 0.893 262 L HN 0.312 nan 8.230 nan 0.000 0.432 263 A N 0.076 122.999 122.820 0.172 0.000 1.851 263 A HA -0.250 4.072 4.320 0.004 0.000 0.216 263 A C 2.335 180.059 177.584 0.233 0.000 1.195 263 A CA 1.963 54.094 52.037 0.156 0.000 0.622 263 A CB -0.558 18.510 19.000 0.114 0.000 0.831 263 A HN 0.320 nan 8.150 nan 0.000 0.444 264 M N -0.644 119.114 119.600 0.263 0.000 2.080 264 M HA -0.195 4.288 4.480 0.004 0.000 0.260 264 M C 2.592 179.088 176.300 0.327 0.000 1.068 264 M CA 1.553 57.050 55.300 0.328 0.000 1.109 264 M CB -0.612 32.229 32.600 0.401 0.000 1.342 264 M HN 0.523 nan 8.290 nan 0.000 0.405 265 A N 0.382 123.294 122.820 0.154 0.000 1.865 265 A HA -0.230 4.093 4.320 0.004 0.000 0.217 265 A C 2.023 179.559 177.584 -0.080 0.000 1.191 265 A CA 1.692 53.525 52.037 -0.341 0.000 0.623 265 A CB -1.238 17.436 19.000 -0.543 0.000 0.826 265 A HN 0.528 nan 8.150 nan 0.000 0.444 266 F N 0.815 120.714 119.950 -0.085 0.000 2.120 266 F HA -0.222 4.308 4.527 0.005 0.000 0.300 266 F C 2.154 177.941 175.800 -0.023 0.000 1.095 266 F CA 2.198 60.167 58.000 -0.052 0.000 1.249 266 F CB -0.183 38.811 39.000 -0.009 0.000 0.995 266 F HN 0.040 nan 8.300 nan 0.000 0.480 267 V N 0.093 120.140 119.914 0.223 0.000 2.427 267 V HA -0.252 3.870 4.120 0.004 0.000 0.248 267 V C 1.634 177.744 176.094 0.026 0.000 1.051 267 V CA 2.103 64.486 62.300 0.138 0.000 1.048 267 V CB -0.655 31.285 31.823 0.194 0.000 0.666 267 V HN 0.269 nan 8.190 nan 0.000 0.456 268 D N -0.465 119.961 120.400 0.044 0.000 2.355 268 D HA 0.000 4.643 4.640 0.004 0.000 0.218 268 D C 1.995 178.262 176.300 -0.055 0.000 1.004 268 D CA 0.679 54.699 54.000 0.034 0.000 0.880 268 D CB 0.311 41.195 40.800 0.141 0.000 0.911 268 D HN 0.341 nan 8.370 nan 0.000 0.528 269 S N -0.265 115.349 115.700 -0.143 0.000 2.540 269 S HA 0.186 4.658 4.470 0.004 0.000 0.218 269 S C 1.972 176.425 174.600 -0.245 0.000 0.977 269 S CA -0.315 57.765 58.200 -0.199 0.000 0.918 269 S CB 0.568 63.615 63.200 -0.254 0.000 0.806 269 S HN 0.202 nan 8.310 nan 0.000 0.496 270 L N 1.466 122.533 121.223 -0.260 0.000 2.042 270 L HA -0.085 4.258 4.340 0.004 0.000 0.210 270 L C 0.493 177.272 176.870 -0.152 0.000 1.076 270 L CA 0.745 55.433 54.840 -0.252 0.000 0.749 270 L CB -0.479 41.466 42.059 -0.189 0.000 0.893 270 L HN 0.233 nan 8.230 nan 0.000 0.432 271 N N 1.932 120.569 118.700 -0.105 0.000 2.744 271 N HA 0.180 4.922 4.740 0.004 0.000 0.290 271 N C 0.200 175.662 175.510 -0.080 0.000 1.206 271 N CA 0.147 53.153 53.050 -0.073 0.000 1.119 271 N CB 0.158 38.616 38.487 -0.048 0.000 1.449 271 N HN 0.148 nan 8.380 nan 0.000 0.514 272 A N 2.250 125.016 122.820 -0.090 0.000 2.577 272 A HA 0.102 4.425 4.320 0.004 0.000 0.233 272 A C 0.843 178.389 177.584 -0.063 0.000 1.076 272 A CA 0.474 52.460 52.037 -0.085 0.000 0.767 272 A CB 0.566 19.518 19.000 -0.080 0.000 1.017 272 A HN 0.604 nan 8.150 nan 0.000 0.511 273 R N 0.000 120.463 120.500 -0.061 0.000 2.786 273 R HA 0.000 4.343 4.340 0.004 0.000 0.208 273 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 273 R CB 0.000 30.271 30.300 -0.047 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535