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 1os2_1_A DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.278 176.300 -0.036 0.000 1.140 104 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 104 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 105 M N 2.704 122.277 119.600 -0.044 0.000 2.508 105 M HA 0.851 5.331 4.480 -0.001 0.000 0.327 105 M C 0.320 176.582 176.300 -0.063 0.000 1.160 105 M CA 0.073 55.340 55.300 -0.054 0.000 0.980 105 M CB 1.937 34.500 32.600 -0.061 0.000 1.693 105 M HN 0.877 nan 8.290 nan 0.000 0.452 106 G N 3.278 112.035 108.800 -0.071 0.000 2.846 106 G HA2 0.313 4.272 3.960 -0.001 0.000 0.257 106 G HA3 0.313 4.272 3.960 -0.001 0.000 0.257 106 G C -2.407 172.433 174.900 -0.099 0.000 1.253 106 G CA -0.793 44.257 45.100 -0.084 0.000 0.918 106 G HN 0.667 nan 8.290 nan 0.000 0.597 107 P HA 0.334 nan 4.420 nan 0.000 0.278 107 P C -0.080 177.121 177.300 -0.165 0.000 1.238 107 P CA -0.297 62.720 63.100 -0.138 0.000 0.794 107 P CB 1.421 33.023 31.700 -0.164 0.000 0.955 108 V N -0.956 118.868 119.914 -0.151 0.000 2.850 108 V HA 0.502 4.621 4.120 -0.001 0.000 0.315 108 V C -0.302 175.773 176.094 -0.031 0.000 1.064 108 V CA -1.372 60.859 62.300 -0.115 0.000 0.979 108 V CB 0.617 32.285 31.823 -0.259 0.000 1.039 108 V HN 0.422 nan 8.190 nan 0.000 0.452 109 W N 2.289 123.780 121.300 0.318 0.000 2.295 109 W HA 0.357 5.016 4.660 -0.001 0.000 0.335 109 W C 1.397 178.084 176.519 0.280 0.000 1.351 109 W CA -0.484 57.041 57.345 0.299 0.000 1.273 109 W CB 0.391 30.020 29.460 0.282 0.000 1.214 109 W HN 0.654 nan 8.180 nan 0.000 0.563 110 R N 3.029 123.776 120.500 0.411 0.000 3.039 110 R HA 0.263 4.602 4.340 -0.001 0.000 0.336 110 R C -0.743 175.687 176.300 0.218 0.000 1.258 110 R CA -0.424 55.828 56.100 0.254 0.000 1.125 110 R CB -0.559 29.817 30.300 0.126 0.000 1.427 110 R HN 0.615 nan 8.270 nan 0.000 0.588 111 K N -1.266 119.308 120.400 0.290 0.000 2.625 111 K HA 0.315 4.635 4.320 -0.001 0.000 0.284 111 K C -0.772 175.983 176.600 0.259 0.000 0.984 111 K CA -0.990 55.396 56.287 0.164 0.000 0.865 111 K CB 1.101 33.695 32.500 0.158 0.000 1.468 111 K HN 0.086 nan 8.250 nan 0.000 0.407 112 H N -0.731 118.368 119.070 0.049 0.000 2.893 112 H HA 0.099 4.654 4.556 -0.001 0.000 0.270 112 H C -1.001 174.253 175.328 -0.125 0.000 1.095 112 H CA -0.325 55.691 56.048 -0.054 0.000 1.186 112 H CB 0.738 30.491 29.762 -0.016 0.000 1.562 112 H HN 0.460 nan 8.280 nan 0.000 0.536 113 Y N 1.899 122.151 120.300 -0.079 0.000 2.369 113 Y HA 0.417 4.966 4.550 -0.001 0.000 0.337 113 Y C -1.065 174.712 175.900 -0.204 0.000 0.961 113 Y CA -0.838 57.169 58.100 -0.155 0.000 1.186 113 Y CB 0.196 38.599 38.460 -0.094 0.000 1.139 113 Y HN -0.030 nan 8.280 nan 0.000 0.494 114 I N 5.455 125.690 120.570 -0.559 0.000 2.545 114 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 114 I C -0.349 175.506 176.117 -0.436 0.000 1.040 114 I CA -0.765 60.254 61.300 -0.469 0.000 1.068 114 I CB 2.530 40.250 38.000 -0.467 0.000 1.251 114 I HN 0.599 nan 8.210 nan 0.000 0.424 115 T N 1.797 116.148 114.554 -0.339 0.000 2.950 115 T HA 0.756 5.105 4.350 -0.001 0.000 0.288 115 T C -0.861 173.745 174.700 -0.156 0.000 1.035 115 T CA -0.631 61.296 62.100 -0.289 0.000 1.028 115 T CB 1.793 70.538 68.868 -0.205 0.000 1.109 115 T HN 0.542 nan 8.240 nan 0.000 0.514 116 Y N -0.959 119.183 120.300 -0.262 0.000 2.562 116 Y HA 0.811 5.360 4.550 -0.001 0.000 0.345 116 Y C -0.837 175.003 175.900 -0.101 0.000 1.045 116 Y CA -1.511 56.474 58.100 -0.192 0.000 1.028 116 Y CB 1.726 39.978 38.460 -0.346 0.000 1.297 116 Y HN 1.018 nan 8.280 nan 0.000 0.463 117 R N 3.374 123.936 120.500 0.104 0.000 2.564 117 R HA 0.610 4.949 4.340 -0.001 0.000 0.284 117 R C -1.971 174.403 176.300 0.123 0.000 1.031 117 R CA -0.808 55.309 56.100 0.028 0.000 0.904 117 R CB 1.593 31.896 30.300 0.004 0.000 1.199 117 R HN 0.964 nan 8.270 nan 0.000 0.443 118 I N 4.887 125.508 120.570 0.086 0.000 2.278 118 I HA -0.008 4.162 4.170 -0.001 0.000 0.296 118 I C 1.293 177.394 176.117 -0.026 0.000 1.121 118 I CA -0.177 61.118 61.300 -0.009 0.000 1.267 118 I CB 0.773 38.667 38.000 -0.177 0.000 1.447 118 I HN 0.777 nan 8.210 nan 0.000 0.509 119 N N 5.308 124.024 118.700 0.027 0.000 2.069 119 N HA -0.221 4.519 4.740 -0.001 0.000 0.196 119 N C 0.132 175.682 175.510 0.067 0.000 1.024 119 N CA 1.699 54.786 53.050 0.061 0.000 0.869 119 N CB 0.187 38.726 38.487 0.085 0.000 1.035 119 N HN 0.805 nan 8.380 nan 0.000 0.434 120 N N -2.989 115.731 118.700 0.033 0.000 3.265 120 N HA 0.031 4.770 4.740 -0.001 0.000 0.235 120 N C -1.965 173.572 175.510 0.046 0.000 1.343 120 N CA -0.577 52.537 53.050 0.106 0.000 0.904 120 N CB 0.245 38.816 38.487 0.140 0.000 1.492 120 N HN -0.004 nan 8.380 nan 0.000 0.504 121 Y N -0.078 120.244 120.300 0.036 0.000 2.409 121 Y HA 0.425 4.975 4.550 -0.001 0.000 0.339 121 Y C 1.189 176.806 175.900 -0.472 0.000 1.033 121 Y CA -0.453 57.538 58.100 -0.181 0.000 1.094 121 Y CB 2.011 40.395 38.460 -0.126 0.000 1.210 121 Y HN 0.646 nan 8.280 nan 0.000 0.456 122 T N 3.831 117.776 114.554 -1.015 0.000 2.898 122 T HA 0.139 4.488 4.350 -0.001 0.000 0.301 122 T C -1.540 172.986 174.700 -0.291 0.000 1.049 122 T CA -1.632 59.998 62.100 -0.784 0.000 1.095 122 T CB 0.803 69.030 68.868 -1.069 0.000 0.976 122 T HN 0.539 nan 8.240 nan 0.000 0.539 123 P HA 0.125 nan 4.420 nan 0.000 0.245 123 P C 0.407 177.683 177.300 -0.041 0.000 1.206 123 P CA 0.327 63.396 63.100 -0.052 0.000 0.781 123 P CB 0.234 31.938 31.700 0.007 0.000 0.994 124 D N -0.286 120.056 120.400 -0.097 0.000 2.264 124 D HA 0.001 4.640 4.640 -0.001 0.000 0.208 124 D C 1.101 177.274 176.300 -0.211 0.000 0.966 124 D CA 1.148 55.031 54.000 -0.195 0.000 0.864 124 D CB -0.025 40.423 40.800 -0.587 0.000 0.933 124 D HN 0.310 nan 8.370 nan 0.000 0.499 125 M N -0.117 119.388 119.600 -0.157 0.000 2.631 125 M HA 0.222 4.702 4.480 -0.001 0.000 0.288 125 M C -0.651 175.611 176.300 -0.063 0.000 1.260 125 M CA -0.875 54.361 55.300 -0.106 0.000 0.842 125 M CB 2.354 34.887 32.600 -0.111 0.000 1.743 125 M HN -0.334 nan 8.290 nan 0.000 0.461 126 N N 1.467 120.145 118.700 -0.038 0.000 2.412 126 N HA 0.033 4.773 4.740 -0.001 0.000 0.254 126 N C 0.516 175.999 175.510 -0.045 0.000 1.232 126 N CA 0.255 53.279 53.050 -0.043 0.000 0.880 126 N CB 0.857 39.325 38.487 -0.032 0.000 1.076 126 N HN 0.612 nan 8.380 nan 0.000 0.458 127 R N 1.967 122.404 120.500 -0.106 0.000 2.119 127 R HA -0.232 4.107 4.340 -0.001 0.000 0.246 127 R C 1.346 177.618 176.300 -0.048 0.000 1.146 127 R CA 1.793 57.775 56.100 -0.197 0.000 0.962 127 R CB 0.016 30.048 30.300 -0.447 0.000 0.863 127 R HN 0.619 nan 8.270 nan 0.000 0.442 128 E N -0.123 120.056 120.200 -0.035 0.000 2.118 128 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 128 E C 1.477 178.136 176.600 0.098 0.000 0.992 128 E CA 1.691 58.110 56.400 0.032 0.000 0.804 128 E CB 0.057 29.759 29.700 0.003 0.000 0.741 128 E HN 0.311 nan 8.360 nan 0.000 0.458 129 D N -0.741 119.699 120.400 0.066 0.000 2.123 129 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 129 D C 1.985 178.367 176.300 0.138 0.000 0.976 129 D CA 0.738 54.789 54.000 0.084 0.000 0.831 129 D CB -0.165 40.650 40.800 0.025 0.000 0.974 129 D HN 0.061 nan 8.370 nan 0.000 0.469 130 V N 1.736 121.730 119.914 0.133 0.000 2.255 130 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 130 V C 1.919 178.136 176.094 0.206 0.000 1.051 130 V CA 1.857 64.254 62.300 0.162 0.000 1.018 130 V CB -0.492 31.478 31.823 0.245 0.000 0.641 130 V HN 0.062 nan 8.190 nan 0.000 0.445 131 D N -1.196 119.383 120.400 0.299 0.000 2.123 131 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 131 D C 1.927 178.359 176.300 0.220 0.000 0.992 131 D CA 1.627 55.794 54.000 0.277 0.000 0.833 131 D CB -0.325 40.635 40.800 0.267 0.000 0.954 131 D HN 0.621 nan 8.370 nan 0.000 0.455 132 Y N 1.195 121.552 120.300 0.095 0.000 2.200 132 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 132 Y C 2.251 178.182 175.900 0.052 0.000 1.137 132 Y CA 1.694 59.830 58.100 0.060 0.000 1.163 132 Y CB -0.154 38.318 38.460 0.021 0.000 0.988 132 Y HN -0.051 nan 8.280 nan 0.000 0.518 133 A N 0.523 123.477 122.820 0.222 0.000 1.898 133 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 133 A C 2.113 179.753 177.584 0.093 0.000 1.181 133 A CA 1.762 53.912 52.037 0.187 0.000 0.620 133 A CB -0.879 18.235 19.000 0.190 0.000 0.819 133 A HN 0.492 nan 8.150 nan 0.000 0.442 134 I N -0.307 120.264 120.570 0.001 0.000 2.226 134 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 134 I C 2.561 178.656 176.117 -0.037 0.000 1.100 134 I CA 1.774 63.014 61.300 -0.100 0.000 1.374 134 I CB -1.232 36.728 38.000 -0.067 0.000 1.057 134 I HN 0.464 nan 8.210 nan 0.000 0.413 135 R N 1.466 121.991 120.500 0.042 0.000 2.080 135 R HA -0.212 4.127 4.340 -0.001 0.000 0.236 135 R C 2.395 178.688 176.300 -0.011 0.000 1.137 135 R CA 1.782 57.928 56.100 0.076 0.000 0.943 135 R CB -0.188 30.134 30.300 0.037 0.000 0.846 135 R HN 0.213 nan 8.270 nan 0.000 0.431 136 K N -0.248 120.057 120.400 -0.158 0.000 2.097 136 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 136 K C 1.888 178.547 176.600 0.097 0.000 1.049 136 K CA 1.276 57.474 56.287 -0.148 0.000 0.933 136 K CB -0.088 32.188 32.500 -0.375 0.000 0.717 136 K HN 0.289 nan 8.250 nan 0.000 0.442 137 A N 0.479 123.366 122.820 0.111 0.000 1.898 137 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 137 A C 1.892 179.344 177.584 -0.219 0.000 1.181 137 A CA 1.112 53.099 52.037 -0.082 0.000 0.620 137 A CB -0.732 18.077 19.000 -0.318 0.000 0.819 137 A HN 0.327 nan 8.150 nan 0.000 0.442 138 F N -0.212 119.625 119.950 -0.189 0.000 2.171 138 F HA -0.217 4.309 4.527 -0.001 0.000 0.300 138 F C 2.648 178.459 175.800 0.018 0.000 1.090 138 F CA 1.820 59.642 58.000 -0.295 0.000 1.293 138 F CB -0.258 38.441 39.000 -0.502 0.000 1.013 138 F HN 0.334 nan 8.300 nan 0.000 0.486 139 Q N 0.336 120.256 119.800 0.201 0.000 2.124 139 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 139 Q C 2.129 178.207 176.000 0.129 0.000 0.977 139 Q CA 1.623 57.533 55.803 0.179 0.000 0.850 139 Q CB -0.178 28.614 28.738 0.089 0.000 0.901 139 Q HN 0.273 nan 8.270 nan 0.000 0.429 140 V N -0.314 119.627 119.914 0.045 0.000 2.287 140 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 140 V C 1.610 177.649 176.094 -0.092 0.000 1.053 140 V CA 2.135 64.393 62.300 -0.070 0.000 1.027 140 V CB -0.648 31.045 31.823 -0.217 0.000 0.646 140 V HN 0.545 nan 8.190 nan 0.000 0.447 141 W N -0.381 120.983 121.300 0.107 0.000 2.418 141 W HA -0.071 4.588 4.660 -0.001 0.000 0.292 141 W C 2.830 179.465 176.519 0.194 0.000 1.213 141 W CA 0.918 58.344 57.345 0.135 0.000 1.283 141 W CB -0.566 28.960 29.460 0.110 0.000 1.119 141 W HN 0.037 nan 8.180 nan 0.000 0.542 142 S N 0.797 116.793 115.700 0.494 0.000 2.374 142 S HA -0.237 4.232 4.470 -0.001 0.000 0.227 142 S C 1.523 176.222 174.600 0.165 0.000 1.037 142 S CA 1.645 60.020 58.200 0.292 0.000 1.024 142 S CB -0.600 62.762 63.200 0.270 0.000 0.861 142 S HN 0.286 nan 8.310 nan 0.000 0.456 143 N N 1.082 119.869 118.700 0.145 0.000 2.334 143 N HA -0.098 4.641 4.740 -0.001 0.000 0.187 143 N C 1.226 176.784 175.510 0.080 0.000 1.016 143 N CA 1.415 54.515 53.050 0.084 0.000 0.879 143 N CB -0.204 38.312 38.487 0.049 0.000 0.965 143 N HN 0.540 nan 8.380 nan 0.000 0.438 144 V N -4.289 115.699 119.914 0.122 0.000 3.252 144 V HA 0.354 4.473 4.120 -0.001 0.000 0.320 144 V C 0.417 176.589 176.094 0.131 0.000 1.459 144 V CA -0.059 62.309 62.300 0.113 0.000 1.095 144 V CB -0.003 31.895 31.823 0.124 0.000 0.997 144 V HN 0.137 nan 8.190 nan 0.000 0.469 145 T N -2.891 111.733 114.554 0.117 0.000 2.831 145 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 145 T C -2.407 172.279 174.700 -0.023 0.000 1.070 145 T CA -1.167 60.968 62.100 0.059 0.000 1.010 145 T CB 1.732 70.622 68.868 0.037 0.000 1.264 145 T HN -0.003 nan 8.240 nan 0.000 0.532 146 P HA 0.208 nan 4.420 nan 0.000 0.245 146 P C 0.202 177.349 177.300 -0.254 0.000 1.212 146 P CA 0.001 63.010 63.100 -0.151 0.000 0.774 146 P CB -0.037 31.547 31.700 -0.194 0.000 0.999 147 L N 0.693 121.705 121.223 -0.351 0.000 2.439 147 L HA 0.196 4.535 4.340 -0.001 0.000 0.269 147 L C 0.947 177.458 176.870 -0.597 0.000 1.179 147 L CA 0.166 54.677 54.840 -0.549 0.000 0.828 147 L CB 0.217 41.815 42.059 -0.768 0.000 1.106 147 L HN -0.209 nan 8.230 nan 0.000 0.467 148 K N 3.520 123.511 120.400 -0.682 0.000 2.426 148 K HA 0.536 4.855 4.320 -0.001 0.000 0.254 148 K C -1.269 174.900 176.600 -0.718 0.000 0.936 148 K CA -0.471 55.508 56.287 -0.515 0.000 0.801 148 K CB 2.167 34.576 32.500 -0.151 0.000 1.139 148 K HN 0.172 nan 8.250 nan 0.000 0.424 149 F N 0.678 120.491 119.950 -0.228 0.000 2.508 149 F HA 0.414 4.940 4.527 -0.002 0.000 0.325 149 F C 0.599 176.185 175.800 -0.357 0.000 1.090 149 F CA -0.595 57.190 58.000 -0.358 0.000 0.945 149 F CB 2.104 40.878 39.000 -0.377 0.000 1.156 149 F HN 0.452 nan 8.300 nan 0.000 0.463 150 S N 1.277 116.782 115.700 -0.325 0.000 2.549 150 S HA 0.534 5.003 4.470 -0.001 0.000 0.280 150 S C -1.108 173.144 174.600 -0.579 0.000 1.109 150 S CA -1.201 56.803 58.200 -0.328 0.000 0.905 150 S CB 1.971 64.992 63.200 -0.298 0.000 1.081 150 S HN 0.649 nan 8.310 nan 0.000 0.477 151 K N 2.089 122.078 120.400 -0.686 0.000 2.298 151 K HA 0.537 4.857 4.320 -0.001 0.000 0.280 151 K C -0.329 175.987 176.600 -0.474 0.000 1.032 151 K CA -0.647 55.020 56.287 -1.033 0.000 0.958 151 K CB 0.258 32.339 32.500 -0.698 0.000 0.978 151 K HN 0.776 nan 8.250 nan 0.000 0.472 152 I N 0.911 121.253 120.570 -0.381 0.000 2.689 152 I HA 0.376 4.545 4.170 -0.001 0.000 0.299 152 I C -0.403 175.648 176.117 -0.110 0.000 1.059 152 I CA -0.958 60.235 61.300 -0.178 0.000 1.055 152 I CB 2.227 40.157 38.000 -0.117 0.000 1.243 152 I HN 0.549 nan 8.210 nan 0.000 0.425 153 N N 1.911 120.580 118.700 -0.052 0.000 2.205 153 N HA 0.116 4.855 4.740 -0.001 0.000 0.201 153 N C -0.084 175.430 175.510 0.006 0.000 1.128 153 N CA 0.337 53.383 53.050 -0.007 0.000 0.867 153 N CB 1.144 39.637 38.487 0.010 0.000 0.996 153 N HN 0.798 nan 8.380 nan 0.000 0.503 154 T N -0.981 113.571 114.554 -0.003 0.000 2.942 154 T HA 0.535 4.884 4.350 -0.001 0.000 0.327 154 T C -0.345 174.359 174.700 0.006 0.000 1.360 154 T CA 0.282 62.387 62.100 0.009 0.000 1.055 154 T CB 1.383 70.258 68.868 0.011 0.000 1.261 154 T HN 0.392 nan 8.240 nan 0.000 0.485 155 G N 2.992 111.801 108.800 0.015 0.000 2.500 155 G HA2 0.252 4.211 3.960 -0.001 0.000 0.209 155 G HA3 0.252 4.211 3.960 -0.001 0.000 0.209 155 G C -0.897 174.017 174.900 0.023 0.000 1.283 155 G CA -0.069 45.041 45.100 0.017 0.000 0.960 155 G HN 1.228 nan 8.290 nan 0.000 0.528 156 M N 0.412 120.028 119.600 0.026 0.000 2.572 156 M HA 0.848 5.327 4.480 -0.001 0.000 0.299 156 M C -0.259 176.061 176.300 0.034 0.000 1.205 156 M CA -0.091 55.230 55.300 0.035 0.000 0.876 156 M CB 1.554 34.181 32.600 0.045 0.000 1.728 156 M HN 2.355 nan 8.290 nan 0.000 0.458 157 A N 2.223 125.068 122.820 0.041 0.000 2.389 157 A HA 0.633 4.952 4.320 -0.001 0.000 0.293 157 A C 0.148 177.765 177.584 0.054 0.000 1.186 157 A CA -0.454 51.595 52.037 0.020 0.000 0.828 157 A CB 0.960 19.957 19.000 -0.006 0.000 1.369 157 A HN 0.888 nan 8.150 nan 0.000 0.446 158 D N -0.331 120.074 120.400 0.008 0.000 2.085 158 D HA 0.013 4.652 4.640 -0.001 0.000 0.199 158 D C 0.182 176.578 176.300 0.160 0.000 0.981 158 D CA 1.711 55.732 54.000 0.035 0.000 0.834 158 D CB 0.016 40.599 40.800 -0.360 0.000 0.992 158 D HN 0.443 nan 8.370 nan 0.000 0.457 159 I N 1.411 122.050 120.570 0.114 0.000 2.382 159 I HA 0.180 4.349 4.170 -0.001 0.000 0.286 159 I C -0.724 175.512 176.117 0.198 0.000 1.002 159 I CA -0.802 60.623 61.300 0.208 0.000 1.135 159 I CB 2.202 40.344 38.000 0.236 0.000 1.288 159 I HN -0.145 nan 8.210 nan 0.000 0.448 160 L N 8.279 129.616 121.223 0.190 0.000 2.282 160 L HA 0.530 4.869 4.340 -0.001 0.000 0.288 160 L C -0.592 176.393 176.870 0.191 0.000 1.033 160 L CA -0.276 54.671 54.840 0.180 0.000 0.807 160 L CB 1.547 43.710 42.059 0.174 0.000 1.209 160 L HN 0.286 nan 8.230 nan 0.000 0.423 161 V N 6.002 126.018 119.914 0.170 0.000 2.394 161 V HA 0.589 4.708 4.120 -0.001 0.000 0.282 161 V C -0.401 175.745 176.094 0.086 0.000 1.031 161 V CA -0.469 61.911 62.300 0.134 0.000 0.881 161 V CB 1.661 33.533 31.823 0.081 0.000 0.982 161 V HN 0.568 nan 8.190 nan 0.000 0.451 162 V N 5.066 125.035 119.914 0.092 0.000 2.789 162 V HA 0.534 4.653 4.120 -0.001 0.000 0.311 162 V C -0.945 175.039 176.094 -0.183 0.000 1.073 162 V CA -0.733 61.584 62.300 0.030 0.000 0.921 162 V CB 2.072 33.948 31.823 0.090 0.000 1.009 162 V HN 0.639 nan 8.190 nan 0.000 0.426 163 F N 2.679 122.634 119.950 0.009 0.000 2.404 163 F HA 0.826 5.353 4.527 -0.001 0.000 0.354 163 F C 0.491 176.291 175.800 0.001 0.000 1.122 163 F CA -0.193 57.804 58.000 -0.005 0.000 1.080 163 F CB 1.797 40.769 39.000 -0.046 0.000 1.131 163 F HN 0.662 nan 8.300 nan 0.000 0.471 164 A N 4.406 127.302 122.820 0.126 0.000 2.566 164 A HA 0.798 5.117 4.320 -0.001 0.000 0.297 164 A C -1.016 176.672 177.584 0.172 0.000 1.059 164 A CA -1.081 51.015 52.037 0.098 0.000 0.691 164 A CB 1.684 20.634 19.000 -0.084 0.000 1.282 164 A HN 0.820 nan 8.150 nan 0.000 0.401 165 R N 1.298 121.926 120.500 0.214 0.000 2.856 165 R HA 0.840 5.180 4.340 -0.001 0.000 0.258 165 R C 0.642 177.133 176.300 0.318 0.000 1.066 165 R CA -0.061 56.193 56.100 0.256 0.000 1.045 165 R CB 0.695 31.102 30.300 0.177 0.000 1.178 165 R HN 2.349 nan 8.270 nan 0.000 0.499 166 G N 0.466 109.460 108.800 0.324 0.000 2.574 166 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.295 166 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.295 166 G C -0.118 174.971 174.900 0.315 0.000 1.300 166 G CA 0.050 45.313 45.100 0.272 0.000 0.944 166 G HN 1.048 nan 8.290 nan 0.000 0.551 167 A N 0.714 123.632 122.820 0.164 0.000 2.488 167 A HA 0.537 4.856 4.320 -0.001 0.000 0.249 167 A C 0.948 178.583 177.584 0.084 0.000 1.083 167 A CA 1.146 53.209 52.037 0.044 0.000 0.768 167 A CB -0.201 18.798 19.000 -0.002 0.000 1.017 167 A HN 1.800 nan 8.150 nan 0.000 0.496 168 H N 1.658 120.745 119.070 0.028 0.000 3.007 168 H HA 0.385 4.940 4.556 -0.001 0.000 0.251 168 H C 0.711 176.040 175.328 0.001 0.000 1.188 168 H CA 0.278 56.337 56.048 0.019 0.000 1.017 168 H CB -0.198 29.572 29.762 0.012 0.000 1.805 168 H HN 1.547 nan 8.280 nan 0.000 0.659 169 G N 1.610 110.331 108.800 -0.131 0.000 2.138 169 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.193 169 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.193 169 G C -0.642 174.225 174.900 -0.055 0.000 0.998 169 G CA 0.147 45.217 45.100 -0.050 0.000 0.668 169 G HN 0.706 nan 8.290 nan 0.000 0.516 170 D N -1.612 118.697 120.400 -0.153 0.000 2.781 170 D HA 0.549 5.188 4.640 -0.001 0.000 0.295 170 D C 0.379 176.600 176.300 -0.132 0.000 1.143 170 D CA -0.524 53.447 54.000 -0.049 0.000 1.076 170 D CB 0.072 40.987 40.800 0.192 0.000 1.444 170 D HN -0.216 nan 8.370 nan 0.000 0.567 171 D N -1.837 118.510 120.400 -0.089 0.000 2.378 171 D HA -0.035 4.604 4.640 -0.001 0.000 0.222 171 D C -0.408 175.479 176.300 -0.688 0.000 0.980 171 D CA 0.834 54.627 54.000 -0.344 0.000 0.907 171 D CB 0.020 40.611 40.800 -0.348 0.000 0.899 171 D HN 0.305 nan 8.370 nan 0.000 0.527 172 H N -0.588 118.361 119.070 -0.201 0.000 2.917 172 H HA 0.476 5.031 4.556 -0.001 0.000 0.279 172 H C -0.357 174.776 175.328 -0.324 0.000 1.211 172 H CA -0.851 55.030 56.048 -0.279 0.000 1.534 172 H CB 0.695 30.177 29.762 -0.466 0.000 1.581 172 H HN -0.083 nan 8.280 nan 0.000 0.510 173 A N 3.272 125.991 122.820 -0.169 0.000 2.546 173 A HA 0.163 4.482 4.320 -0.001 0.000 0.243 173 A C -0.175 177.438 177.584 0.048 0.000 1.063 173 A CA 0.148 52.126 52.037 -0.099 0.000 0.757 173 A CB -0.266 18.720 19.000 -0.022 0.000 0.991 173 A HN 0.394 nan 8.150 nan 0.000 0.503 174 F N 0.964 121.131 119.950 0.362 0.000 2.406 174 F HA 0.281 4.807 4.527 -0.001 0.000 0.327 174 F C 1.100 176.996 175.800 0.160 0.000 1.153 174 F CA -0.000 58.155 58.000 0.260 0.000 1.218 174 F CB 0.883 40.011 39.000 0.213 0.000 1.215 174 F HN 0.675 nan 8.300 nan 0.000 0.570 175 D N -0.571 120.054 120.400 0.374 0.000 2.670 175 D HA 0.362 5.001 4.640 -0.001 0.000 0.255 175 D C 0.763 177.153 176.300 0.151 0.000 1.286 175 D CA 0.010 54.136 54.000 0.210 0.000 0.830 175 D CB -0.140 40.769 40.800 0.182 0.000 1.065 175 D HN 0.767 nan 8.370 nan 0.000 0.486 176 G N 1.268 110.165 108.800 0.161 0.000 2.682 176 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.256 176 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.256 176 G C -0.127 174.800 174.900 0.045 0.000 1.333 176 G CA -0.215 44.943 45.100 0.096 0.000 0.904 176 G HN 0.679 nan 8.290 nan 0.000 0.569 177 K N 0.817 121.227 120.400 0.016 0.000 2.489 177 K HA 0.477 4.796 4.320 -0.001 0.000 0.278 177 K C 1.235 177.816 176.600 -0.031 0.000 1.000 177 K CA 1.295 57.566 56.287 -0.026 0.000 1.012 177 K CB -0.209 32.274 32.500 -0.028 0.000 0.903 177 K HN 2.595 nan 8.250 nan 0.000 0.485 178 G N 2.348 111.106 108.800 -0.069 0.000 2.693 178 G HA2 0.105 4.064 3.960 -0.001 0.000 0.226 178 G HA3 0.105 4.064 3.960 -0.001 0.000 0.226 178 G C 0.538 175.429 174.900 -0.014 0.000 1.354 178 G CA -0.414 44.655 45.100 -0.051 0.000 0.873 178 G HN 1.648 nan 8.290 nan 0.000 0.562 179 G N -1.113 107.692 108.800 0.007 0.000 2.550 179 G HA2 0.042 4.001 3.960 -0.001 0.000 0.277 179 G HA3 0.042 4.001 3.960 -0.001 0.000 0.277 179 G C 0.387 175.316 174.900 0.048 0.000 1.190 179 G CA 0.734 45.858 45.100 0.041 0.000 0.971 179 G HN 1.840 nan 8.290 nan 0.000 0.559 180 I N 1.987 122.623 120.570 0.110 0.000 2.587 180 I HA 0.185 4.354 4.170 -0.001 0.000 0.284 180 I C 1.797 177.953 176.117 0.064 0.000 1.134 180 I CA 0.131 61.520 61.300 0.148 0.000 1.410 180 I CB 0.947 39.119 38.000 0.286 0.000 1.392 180 I HN 0.461 nan 8.210 nan 0.000 0.545 181 L N 6.117 127.344 121.223 0.006 0.000 2.131 181 L HA 0.280 4.619 4.340 -0.001 0.000 0.206 181 L C 0.951 177.794 176.870 -0.045 0.000 1.087 181 L CA 0.533 55.348 54.840 -0.042 0.000 0.767 181 L CB -0.363 41.681 42.059 -0.025 0.000 0.917 181 L HN 0.810 nan 8.230 nan 0.000 0.441 182 A N -1.375 121.435 122.820 -0.017 0.000 2.544 182 A HA 0.576 4.895 4.320 -0.001 0.000 0.291 182 A C -1.509 176.094 177.584 0.031 0.000 1.055 182 A CA -0.644 51.294 52.037 -0.164 0.000 0.651 182 A CB 0.876 19.606 19.000 -0.450 0.000 1.296 182 A HN 0.312 nan 8.150 nan 0.000 0.431 183 H N -1.142 117.921 119.070 -0.011 0.000 3.042 183 H HA 0.867 5.422 4.556 -0.001 0.000 0.346 183 H C -0.734 174.359 175.328 -0.391 0.000 1.294 183 H CA -0.480 55.464 56.048 -0.173 0.000 1.141 183 H CB 1.436 31.048 29.762 -0.251 0.000 1.872 183 H HN 1.771 nan 8.280 nan 0.000 0.541 184 A N 1.407 124.060 122.820 -0.279 0.000 2.564 184 A HA 0.717 5.036 4.320 -0.001 0.000 0.288 184 A C -2.000 175.242 177.584 -0.569 0.000 1.164 184 A CA -0.812 51.030 52.037 -0.325 0.000 0.712 184 A CB 1.769 20.701 19.000 -0.114 0.000 1.303 184 A HN 0.438 nan 8.150 nan 0.000 0.418 185 F N 0.006 119.879 119.950 -0.128 0.000 2.532 185 F HA 0.583 5.109 4.527 -0.002 0.000 0.321 185 F C 1.148 176.885 175.800 -0.106 0.000 1.089 185 F CA -0.123 57.790 58.000 -0.145 0.000 0.926 185 F CB 2.207 41.134 39.000 -0.122 0.000 1.168 185 F HN 0.839 nan 8.300 nan 0.000 0.459 186 G N 1.851 110.670 108.800 0.030 0.000 2.716 186 G HA2 0.355 4.314 3.960 -0.001 0.000 0.251 186 G HA3 0.355 4.314 3.960 -0.001 0.000 0.251 186 G C -2.765 172.031 174.900 -0.174 0.000 1.224 186 G CA -1.192 43.872 45.100 -0.059 0.000 0.891 186 G HN 0.311 nan 8.290 nan 0.000 0.561 187 P HA 0.386 nan 4.420 nan 0.000 0.267 187 P C 0.484 177.403 177.300 -0.635 0.000 1.200 187 P CA 0.962 63.464 63.100 -0.997 0.000 0.772 187 P CB 1.079 32.011 31.700 -1.280 0.000 0.855 188 G N 0.313 108.713 108.800 -0.666 0.000 2.321 188 G HA2 0.362 4.321 3.960 -0.001 0.000 0.298 188 G HA3 0.362 4.321 3.960 -0.001 0.000 0.298 188 G C -0.780 174.034 174.900 -0.143 0.000 1.385 188 G CA -0.371 44.547 45.100 -0.304 0.000 0.856 188 G HN 0.533 nan 8.290 nan 0.000 0.584 189 S N -0.589 115.085 115.700 -0.043 0.000 2.634 189 S HA 0.776 5.245 4.470 -0.001 0.000 0.261 189 S C 1.497 176.106 174.600 0.016 0.000 1.271 189 S CA 0.943 59.167 58.200 0.040 0.000 0.985 189 S CB 0.996 64.213 63.200 0.028 0.000 0.968 189 S HN 2.846 nan 8.310 nan 0.000 0.568 190 G N 1.039 109.863 108.800 0.040 0.000 2.556 190 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.283 190 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.283 190 G C 0.547 175.439 174.900 -0.014 0.000 1.177 190 G CA 0.365 45.468 45.100 0.006 0.000 0.978 190 G HN 1.246 nan 8.290 nan 0.000 0.554 191 I N 3.881 124.383 120.570 -0.114 0.000 2.623 191 I HA 0.157 4.326 4.170 -0.001 0.000 0.261 191 I C 2.198 178.192 176.117 -0.206 0.000 1.204 191 I CA 1.542 62.696 61.300 -0.243 0.000 1.444 191 I CB -0.954 36.726 38.000 -0.532 0.000 1.094 191 I HN 1.015 nan 8.210 nan 0.000 0.451 192 G N -0.266 108.474 108.800 -0.100 0.000 2.353 192 G HA2 0.333 4.292 3.960 -0.001 0.000 0.239 192 G HA3 0.333 4.292 3.960 -0.001 0.000 0.239 192 G C 1.174 176.150 174.900 0.128 0.000 1.295 192 G CA 0.068 45.143 45.100 -0.043 0.000 0.884 192 G HN 0.852 nan 8.290 nan 0.000 0.537 193 G N 2.149 111.053 108.800 0.172 0.000 2.257 193 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.267 193 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.267 193 G C 0.375 175.457 174.900 0.304 0.000 0.984 193 G CA 0.696 46.024 45.100 0.381 0.000 0.626 193 G HN 0.816 nan 8.290 nan 0.000 0.540 194 D N 0.835 121.382 120.400 0.245 0.000 2.368 194 D HA 0.614 5.253 4.640 -0.001 0.000 0.240 194 D C 0.533 176.838 176.300 0.008 0.000 1.169 194 D CA 1.095 55.188 54.000 0.154 0.000 0.906 194 D CB 1.198 42.066 40.800 0.113 0.000 1.187 194 D HN 0.910 nan 8.370 nan 0.000 0.435 195 A N 1.484 124.260 122.820 -0.074 0.000 2.374 195 A HA 0.575 4.895 4.320 -0.001 0.000 0.305 195 A C -1.202 176.243 177.584 -0.233 0.000 1.053 195 A CA -0.598 51.299 52.037 -0.233 0.000 0.726 195 A CB 0.836 19.768 19.000 -0.114 0.000 1.229 195 A HN 0.692 nan 8.150 nan 0.000 0.431 196 H N 0.442 119.212 119.070 -0.500 0.000 2.600 196 H HA 0.592 5.147 4.556 -0.001 0.000 0.357 196 H C -1.671 173.104 175.328 -0.922 0.000 1.106 196 H CA -0.484 55.290 56.048 -0.457 0.000 1.193 196 H CB 2.041 31.655 29.762 -0.246 0.000 1.594 196 H HN 0.575 nan 8.280 nan 0.000 0.526 197 F N 0.926 120.602 119.950 -0.457 0.000 2.507 197 F HA 0.114 4.640 4.527 -0.001 0.000 0.325 197 F C 0.171 175.670 175.800 -0.500 0.000 1.116 197 F CA -0.977 56.641 58.000 -0.637 0.000 0.930 197 F CB 1.436 39.649 39.000 -1.313 0.000 1.146 197 F HN 0.499 nan 8.300 nan 0.000 0.447 198 D N 2.509 122.597 120.400 -0.520 0.000 2.346 198 D HA -0.013 4.626 4.640 -0.001 0.000 0.260 198 D C 1.065 177.441 176.300 0.125 0.000 1.252 198 D CA 0.333 53.922 54.000 -0.685 0.000 0.895 198 D CB 0.934 41.161 40.800 -0.955 0.000 1.097 198 D HN 0.606 nan 8.370 nan 0.000 0.489 199 E N 2.571 122.886 120.200 0.191 0.000 2.333 199 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 199 E C 0.687 177.405 176.600 0.196 0.000 1.007 199 E CA 0.988 57.589 56.400 0.334 0.000 0.845 199 E CB 0.176 30.034 29.700 0.264 0.000 0.766 199 E HN 0.435 nan 8.360 nan 0.000 0.507 200 D N 0.524 120.979 120.400 0.091 0.000 2.347 200 D HA -0.061 4.578 4.640 -0.001 0.000 0.215 200 D C -0.001 176.267 176.300 -0.053 0.000 0.976 200 D CA 0.410 54.430 54.000 0.034 0.000 0.884 200 D CB 0.054 40.874 40.800 0.035 0.000 0.915 200 D HN 0.239 nan 8.370 nan 0.000 0.526 201 E N 0.193 120.298 120.200 -0.158 0.000 2.392 201 E HA 0.057 4.406 4.350 -0.001 0.000 0.259 201 E C -0.253 176.107 176.600 -0.399 0.000 1.108 201 E CA -0.406 55.727 56.400 -0.445 0.000 0.916 201 E CB 0.554 29.625 29.700 -1.048 0.000 0.989 201 E HN -0.038 nan 8.360 nan 0.000 0.432 202 F N 1.733 121.349 119.950 -0.555 0.000 2.313 202 F HA 0.254 4.780 4.527 -0.001 0.000 0.369 202 F C -0.884 174.634 175.800 -0.470 0.000 1.109 202 F CA -1.108 56.658 58.000 -0.390 0.000 1.132 202 F CB 0.248 39.113 39.000 -0.226 0.000 1.291 202 F HN 0.304 nan 8.300 nan 0.000 0.496 203 W N 5.152 126.133 121.300 -0.532 0.000 2.315 203 W HA 0.491 5.150 4.660 -0.002 0.000 0.316 203 W C 0.305 176.488 176.519 -0.560 0.000 1.211 203 W CA -0.202 56.914 57.345 -0.382 0.000 1.201 203 W CB 1.435 30.767 29.460 -0.213 0.000 1.184 203 W HN 0.588 nan 8.180 nan 0.000 0.544 204 T N -2.310 112.126 114.554 -0.197 0.000 2.804 204 T HA 0.402 4.751 4.350 -0.001 0.000 0.290 204 T C 0.490 175.111 174.700 -0.132 0.000 1.099 204 T CA -0.375 61.533 62.100 -0.320 0.000 1.011 204 T CB 1.420 69.823 68.868 -0.776 0.000 1.291 204 T HN 0.367 nan 8.240 nan 0.000 0.523 205 T N -1.398 113.092 114.554 -0.107 0.000 3.145 205 T HA 0.289 4.638 4.350 -0.001 0.000 0.255 205 T C 0.635 175.436 174.700 0.168 0.000 1.039 205 T CA -0.078 62.067 62.100 0.074 0.000 0.928 205 T CB -0.857 68.073 68.868 0.103 0.000 1.029 205 T HN 0.942 nan 8.240 nan 0.000 0.554 206 H N -0.848 118.303 119.070 0.135 0.000 3.742 206 H HA 0.505 5.061 4.556 -0.001 0.000 0.342 206 H C 0.578 175.823 175.328 -0.138 0.000 1.682 206 H CA -0.131 55.953 56.048 0.060 0.000 1.177 206 H CB 0.631 30.378 29.762 -0.026 0.000 1.602 206 H HN 0.116 nan 8.280 nan 0.000 0.699 207 S N -0.631 114.840 115.700 -0.382 0.000 2.575 207 S HA 0.249 4.718 4.470 -0.001 0.000 0.215 207 S C 0.944 175.493 174.600 -0.086 0.000 0.966 207 S CA 0.025 57.812 58.200 -0.689 0.000 0.911 207 S CB -0.409 62.170 63.200 -1.035 0.000 0.780 207 S HN 0.800 nan 8.310 nan 0.000 0.514 208 G N 0.033 108.949 108.800 0.193 0.000 2.511 208 G HA2 0.568 4.528 3.960 -0.001 0.000 0.316 208 G HA3 0.568 4.528 3.960 -0.001 0.000 0.316 208 G C 0.724 175.653 174.900 0.048 0.000 1.210 208 G CA -0.210 44.988 45.100 0.163 0.000 0.969 208 G HN 0.898 nan 8.290 nan 0.000 0.492 209 G N -0.752 108.089 108.800 0.067 0.000 2.602 209 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.306 209 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.306 209 G C 0.137 174.941 174.900 -0.160 0.000 1.301 209 G CA 0.712 45.816 45.100 0.006 0.000 0.974 209 G HN 1.391 nan 8.290 nan 0.000 0.547 210 T N 0.468 114.814 114.554 -0.348 0.000 2.812 210 T HA 0.494 4.843 4.350 -0.001 0.000 0.282 210 T C -0.017 174.567 174.700 -0.193 0.000 0.990 210 T CA -0.270 61.519 62.100 -0.519 0.000 0.960 210 T CB 1.582 69.866 68.868 -0.973 0.000 0.948 210 T HN 0.757 nan 8.240 nan 0.000 0.438 211 N N 2.398 121.124 118.700 0.043 0.000 2.411 211 N HA 0.175 4.914 4.740 -0.001 0.000 0.259 211 N C 1.061 176.757 175.510 0.310 0.000 1.103 211 N CA -0.489 52.717 53.050 0.260 0.000 0.954 211 N CB 0.624 39.398 38.487 0.478 0.000 1.085 211 N HN 0.484 nan 8.380 nan 0.000 0.485 212 L N 5.515 126.917 121.223 0.298 0.000 2.046 212 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 212 L C 1.568 178.458 176.870 0.033 0.000 1.077 212 L CA 1.678 56.614 54.840 0.160 0.000 0.747 212 L CB -0.876 41.199 42.059 0.026 0.000 0.896 212 L HN 0.764 nan 8.230 nan 0.000 0.432 213 F N -0.618 119.321 119.950 -0.018 0.000 2.171 213 F HA -0.184 4.342 4.527 -0.001 0.000 0.300 213 F C 1.851 177.565 175.800 -0.143 0.000 1.090 213 F CA 1.746 59.689 58.000 -0.095 0.000 1.293 213 F CB -0.140 38.820 39.000 -0.068 0.000 1.013 213 F HN 0.071 nan 8.300 nan 0.000 0.486 214 L N -0.427 120.525 121.223 -0.453 0.000 2.209 214 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 214 L C 2.284 178.994 176.870 -0.267 0.000 1.094 214 L CA 1.246 55.694 54.840 -0.652 0.000 0.790 214 L CB -0.793 41.154 42.059 -0.186 0.000 0.932 214 L HN 0.116 nan 8.230 nan 0.000 0.447 215 T N -0.094 114.457 114.554 -0.005 0.000 2.857 215 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 215 T C 2.041 176.807 174.700 0.110 0.000 1.048 215 T CA 1.139 63.320 62.100 0.136 0.000 1.139 215 T CB -0.131 68.930 68.868 0.320 0.000 0.874 215 T HN 0.393 nan 8.240 nan 0.000 0.455 216 A N 1.176 123.977 122.820 -0.031 0.000 1.933 216 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 216 A C 2.554 180.030 177.584 -0.180 0.000 1.175 216 A CA 1.292 53.285 52.037 -0.073 0.000 0.628 216 A CB -1.013 17.821 19.000 -0.278 0.000 0.814 216 A HN 0.360 nan 8.150 nan 0.000 0.444 217 V N -0.575 119.132 119.914 -0.346 0.000 2.343 217 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 217 V C 2.432 178.595 176.094 0.115 0.000 1.051 217 V CA 2.519 64.673 62.300 -0.243 0.000 1.036 217 V CB -1.015 30.442 31.823 -0.609 0.000 0.654 217 V HN 0.858 nan 8.190 nan 0.000 0.451 218 H N 0.399 119.446 119.070 -0.038 0.000 2.299 218 H HA -0.110 4.446 4.556 -0.001 0.000 0.302 218 H C 2.332 177.602 175.328 -0.098 0.000 1.078 218 H CA 1.829 57.879 56.048 0.003 0.000 1.323 218 H CB 0.098 29.866 29.762 0.011 0.000 1.381 218 H HN 0.278 nan 8.280 nan 0.000 0.498 219 E N 0.432 120.671 120.200 0.065 0.000 2.153 219 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 219 E C 2.469 178.997 176.600 -0.119 0.000 0.988 219 E CA 1.041 57.426 56.400 -0.024 0.000 0.811 219 E CB -0.150 29.485 29.700 -0.107 0.000 0.746 219 E HN 0.635 nan 8.360 nan 0.000 0.466 220 I N 0.563 121.044 120.570 -0.149 0.000 2.439 220 I HA -0.125 4.044 4.170 -0.001 0.000 0.251 220 I C 2.407 178.305 176.117 -0.364 0.000 1.139 220 I CA 0.845 61.989 61.300 -0.261 0.000 1.438 220 I CB -0.540 37.174 38.000 -0.476 0.000 1.085 220 I HN 0.094 nan 8.210 nan 0.000 0.427 221 G N 0.833 109.421 108.800 -0.354 0.000 2.553 221 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 221 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 221 G C 1.476 176.103 174.900 -0.455 0.000 1.195 221 G CA 1.011 45.701 45.100 -0.683 0.000 0.779 221 G HN 0.336 nan 8.290 nan 0.000 0.577 222 H N 0.978 119.885 119.070 -0.272 0.000 2.319 222 H HA -0.075 4.480 4.556 -0.001 0.000 0.297 222 H C 3.078 178.323 175.328 -0.137 0.000 1.097 222 H CA 1.509 57.428 56.048 -0.214 0.000 1.285 222 H CB -0.852 28.784 29.762 -0.211 0.000 1.368 222 H HN 0.306 nan 8.280 nan 0.000 0.495 223 S N 0.569 116.287 115.700 0.031 0.000 2.413 223 S HA -0.150 4.319 4.470 -0.001 0.000 0.237 223 S C 2.227 176.982 174.600 0.259 0.000 1.044 223 S CA 1.142 59.423 58.200 0.134 0.000 1.024 223 S CB -0.292 62.998 63.200 0.151 0.000 0.829 223 S HN 0.314 nan 8.310 nan 0.000 0.475 224 L N -0.219 121.070 121.223 0.110 0.000 2.567 224 L HA 0.278 4.617 4.340 -0.001 0.000 0.225 224 L C 1.678 178.662 176.870 0.190 0.000 1.119 224 L CA 0.460 55.450 54.840 0.250 0.000 0.871 224 L CB -0.026 42.021 42.059 -0.021 0.000 1.036 224 L HN 0.528 nan 8.230 nan 0.000 0.459 225 G N -0.078 108.737 108.800 0.025 0.000 2.205 225 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.180 225 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.180 225 G C 0.047 174.918 174.900 -0.048 0.000 1.004 225 G CA -0.628 44.458 45.100 -0.023 0.000 0.670 225 G HN 0.091 nan 8.290 nan 0.000 0.496 226 L N 1.137 122.310 121.223 -0.082 0.000 2.375 226 L HA 0.641 4.981 4.340 -0.001 0.000 0.271 226 L C 1.445 178.315 176.870 0.000 0.000 1.107 226 L CA -0.055 54.733 54.840 -0.087 0.000 0.806 226 L CB 1.204 43.144 42.059 -0.198 0.000 1.146 226 L HN 0.214 nan 8.230 nan 0.000 0.447 227 G N 0.375 109.169 108.800 -0.010 0.000 2.543 227 G HA2 0.292 4.251 3.960 -0.001 0.000 0.267 227 G HA3 0.292 4.251 3.960 -0.001 0.000 0.267 227 G C -0.335 174.597 174.900 0.054 0.000 1.406 227 G CA -0.526 44.569 45.100 -0.008 0.000 1.048 227 G HN 0.657 nan 8.290 nan 0.000 0.548 228 H N -1.466 117.688 119.070 0.140 0.000 2.730 228 H HA 0.394 4.949 4.556 -0.001 0.000 0.376 228 H C 0.171 175.559 175.328 0.100 0.000 1.299 228 H CA 0.283 56.403 56.048 0.119 0.000 1.447 228 H CB 0.970 30.799 29.762 0.112 0.000 1.493 228 H HN 0.382 nan 8.280 nan 0.000 0.619 229 S N -0.337 115.542 115.700 0.298 0.000 2.532 229 S HA 0.141 4.610 4.470 -0.001 0.000 0.301 229 S C 0.832 175.605 174.600 0.289 0.000 1.083 229 S CA -0.431 57.919 58.200 0.250 0.000 1.025 229 S CB 1.099 64.459 63.200 0.265 0.000 1.056 229 S HN 0.709 nan 8.310 nan 0.000 0.494 230 S N 1.882 117.727 115.700 0.242 0.000 2.528 230 S HA 0.085 4.554 4.470 -0.001 0.000 0.219 230 S C 0.293 175.099 174.600 0.343 0.000 0.985 230 S CA -0.049 58.321 58.200 0.283 0.000 0.914 230 S CB -0.246 63.052 63.200 0.164 0.000 0.776 230 S HN 0.725 nan 8.310 nan 0.000 0.526 231 D N 3.181 123.718 120.400 0.227 0.000 2.339 231 D HA 0.277 4.917 4.640 -0.001 0.000 0.256 231 D C -1.990 174.207 176.300 -0.172 0.000 1.214 231 D CA -2.308 51.721 54.000 0.048 0.000 0.877 231 D CB 1.588 42.411 40.800 0.039 0.000 1.111 231 D HN 0.030 nan 8.370 nan 0.000 0.478 232 P HA -0.030 nan 4.420 nan 0.000 0.226 232 P C 0.590 177.565 177.300 -0.543 0.000 1.153 232 P CA 0.894 63.230 63.100 -1.273 0.000 0.777 232 P CB 0.282 31.456 31.700 -0.876 0.000 0.794 233 K N -0.707 119.530 120.400 -0.271 0.000 2.418 233 K HA 0.187 4.506 4.320 -0.001 0.000 0.195 233 K C 0.926 177.487 176.600 -0.065 0.000 1.035 233 K CA -0.061 56.139 56.287 -0.144 0.000 1.003 233 K CB -0.035 32.400 32.500 -0.108 0.000 0.793 233 K HN 0.078 nan 8.250 nan 0.000 0.494 234 A N 0.752 123.567 122.820 -0.008 0.000 2.354 234 A HA 0.105 4.424 4.320 -0.001 0.000 0.269 234 A C 1.163 178.853 177.584 0.177 0.000 1.109 234 A CA -0.371 51.722 52.037 0.094 0.000 0.800 234 A CB 1.004 20.096 19.000 0.154 0.000 1.045 234 A HN 0.033 nan 8.150 nan 0.000 0.489 235 V N 2.632 122.673 119.914 0.212 0.000 2.759 235 V HA -0.136 3.983 4.120 -0.001 0.000 0.256 235 V C 1.603 177.946 176.094 0.415 0.000 1.080 235 V CA 1.793 64.276 62.300 0.306 0.000 1.101 235 V CB -0.487 31.530 31.823 0.322 0.000 0.698 235 V HN 0.786 nan 8.190 nan 0.000 0.477 236 M N -0.708 119.091 119.600 0.332 0.000 2.659 236 M HA 0.124 4.603 4.480 -0.001 0.000 0.243 236 M C 0.625 177.175 176.300 0.416 0.000 1.111 236 M CA -0.250 55.211 55.300 0.267 0.000 1.070 236 M CB -1.422 31.264 32.600 0.144 0.000 1.525 236 M HN 0.335 nan 8.290 nan 0.000 0.517 237 F N 4.414 124.483 119.950 0.197 0.000 2.563 237 F HA 0.129 4.655 4.527 -0.001 0.000 0.363 237 F C -1.255 174.538 175.800 -0.011 0.000 1.123 237 F CA -1.753 56.294 58.000 0.077 0.000 1.307 237 F CB 0.614 39.640 39.000 0.042 0.000 1.115 237 F HN 0.002 nan 8.300 nan 0.000 0.592 238 P HA -0.031 nan 4.420 nan 0.000 0.237 238 P C -0.240 176.834 177.300 -0.378 0.000 1.178 238 P CA 0.584 63.294 63.100 -0.649 0.000 0.766 238 P CB -0.053 31.131 31.700 -0.858 0.000 0.876 239 T N 0.789 115.196 114.554 -0.246 0.000 2.799 239 T HA 0.174 4.523 4.350 -0.001 0.000 0.286 239 T C -0.592 174.166 174.700 0.097 0.000 0.973 239 T CA -0.259 61.837 62.100 -0.008 0.000 1.035 239 T CB 0.434 69.377 68.868 0.126 0.000 0.932 239 T HN -0.025 nan 8.240 nan 0.000 0.469 240 Y N 5.029 125.313 120.300 -0.026 0.000 2.569 240 Y HA 0.273 4.822 4.550 -0.001 0.000 0.332 240 Y C 0.451 176.385 175.900 0.056 0.000 1.120 240 Y CA -0.016 58.080 58.100 -0.007 0.000 1.416 240 Y CB 0.267 38.713 38.460 -0.023 0.000 1.210 240 Y HN 0.399 nan 8.280 nan 0.000 0.528 241 K N 7.209 127.213 120.400 -0.659 0.000 2.422 241 K HA 0.190 4.509 4.320 -0.001 0.000 0.251 241 K C -2.046 174.150 176.600 -0.674 0.000 0.933 241 K CA -0.827 55.084 56.287 -0.628 0.000 0.798 241 K CB 1.146 33.519 32.500 -0.212 0.000 1.238 241 K HN 0.725 nan 8.250 nan 0.000 0.428 242 Y N 3.088 123.045 120.300 -0.572 0.000 2.526 242 Y HA 0.288 4.837 4.550 -0.001 0.000 0.330 242 Y C -0.417 175.439 175.900 -0.074 0.000 1.156 242 Y CA 0.388 58.361 58.100 -0.210 0.000 1.419 242 Y CB 0.628 39.076 38.460 -0.020 0.000 1.250 242 Y HN 0.397 nan 8.280 nan 0.000 0.540 243 V N 2.516 121.936 119.914 -0.824 0.000 3.049 243 V HA 0.382 4.501 4.120 -0.001 0.000 0.309 243 V C -0.874 174.677 176.094 -0.905 0.000 1.148 243 V CA -1.336 60.618 62.300 -0.577 0.000 0.990 243 V CB 1.742 33.466 31.823 -0.165 0.000 1.039 243 V HN 0.789 nan 8.190 nan 0.000 0.430 244 D N 1.113 121.262 120.400 -0.419 0.000 2.424 244 D HA 0.134 4.773 4.640 -0.001 0.000 0.244 244 D C 1.068 177.335 176.300 -0.055 0.000 1.134 244 D CA 0.374 54.265 54.000 -0.182 0.000 0.881 244 D CB 1.207 42.029 40.800 0.036 0.000 1.191 244 D HN 0.749 nan 8.370 nan 0.000 0.445 245 I N 3.461 124.016 120.570 -0.024 0.000 2.286 245 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 245 I C 1.633 177.750 176.117 0.001 0.000 1.115 245 I CA 1.050 62.328 61.300 -0.038 0.000 1.392 245 I CB -0.140 37.726 38.000 -0.223 0.000 1.065 245 I HN 0.570 nan 8.210 nan 0.000 0.418 246 N N -0.363 118.343 118.700 0.010 0.000 2.331 246 N HA -0.167 4.572 4.740 -0.001 0.000 0.180 246 N C 1.689 177.222 175.510 0.038 0.000 1.019 246 N CA 1.640 54.701 53.050 0.018 0.000 0.881 246 N CB 0.170 38.666 38.487 0.015 0.000 0.972 246 N HN 0.329 nan 8.380 nan 0.000 0.435 247 T N -0.382 114.201 114.554 0.048 0.000 3.037 247 T HA 0.056 4.405 4.350 -0.001 0.000 0.251 247 T C 0.233 174.961 174.700 0.047 0.000 1.079 247 T CA -0.411 61.708 62.100 0.031 0.000 1.067 247 T CB -0.174 68.704 68.868 0.017 0.000 0.948 247 T HN 0.174 nan 8.240 nan 0.000 0.496 248 F N 3.848 123.777 119.950 -0.035 0.000 2.608 248 F HA 0.318 4.844 4.527 -0.002 0.000 0.380 248 F C 0.335 176.116 175.800 -0.031 0.000 1.083 248 F CA -0.110 57.876 58.000 -0.024 0.000 1.266 248 F CB 0.381 39.417 39.000 0.060 0.000 1.076 248 F HN -0.070 nan 8.300 nan 0.000 0.574 249 R N 5.928 125.806 120.500 -1.038 0.000 2.808 249 R HA 0.494 4.833 4.340 -0.001 0.000 0.272 249 R C -1.120 174.446 176.300 -1.222 0.000 0.995 249 R CA -1.311 54.202 56.100 -0.979 0.000 0.917 249 R CB 1.850 31.899 30.300 -0.419 0.000 1.217 249 R HN 0.660 nan 8.270 nan 0.000 0.471 250 L N 1.407 122.148 121.223 -0.804 0.000 2.452 250 L HA 0.146 4.485 4.340 -0.001 0.000 0.267 250 L C 0.829 177.524 176.870 -0.292 0.000 1.188 250 L CA 0.008 54.555 54.840 -0.488 0.000 0.821 250 L CB 0.816 42.676 42.059 -0.331 0.000 1.102 250 L HN 0.741 nan 8.230 nan 0.000 0.470 251 S N 1.077 116.682 115.700 -0.159 0.000 2.624 251 S HA 0.320 4.789 4.470 -0.001 0.000 0.263 251 S C 1.107 175.680 174.600 -0.045 0.000 1.287 251 S CA -0.289 57.855 58.200 -0.092 0.000 0.990 251 S CB 1.355 64.529 63.200 -0.042 0.000 0.950 251 S HN 0.700 nan 8.310 nan 0.000 0.561 252 A N 0.613 123.414 122.820 -0.031 0.000 1.917 252 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 252 A C 1.794 179.394 177.584 0.026 0.000 1.182 252 A CA 2.309 54.344 52.037 -0.004 0.000 0.633 252 A CB -1.380 17.617 19.000 -0.006 0.000 0.819 252 A HN 0.983 nan 8.150 nan 0.000 0.448 253 D N -0.403 120.015 120.400 0.031 0.000 2.097 253 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 253 D C 1.388 177.747 176.300 0.099 0.000 0.989 253 D CA 1.543 55.579 54.000 0.060 0.000 0.827 253 D CB -0.180 40.660 40.800 0.066 0.000 0.966 253 D HN 0.402 nan 8.370 nan 0.000 0.456 254 D N -0.010 120.460 120.400 0.118 0.000 2.104 254 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 254 D C 2.322 178.771 176.300 0.248 0.000 0.994 254 D CA 0.755 54.883 54.000 0.212 0.000 0.830 254 D CB -0.251 40.663 40.800 0.190 0.000 0.959 254 D HN 0.389 nan 8.370 nan 0.000 0.452 255 I N 0.624 121.282 120.570 0.148 0.000 2.179 255 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 255 I C 2.719 178.917 176.117 0.135 0.000 1.088 255 I CA 0.916 62.303 61.300 0.145 0.000 1.357 255 I CB -0.201 37.838 38.000 0.065 0.000 1.051 255 I HN -0.074 nan 8.210 nan 0.000 0.409 256 R N 1.021 121.579 120.500 0.096 0.000 2.083 256 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 256 R C 2.300 178.651 176.300 0.086 0.000 1.137 256 R CA 1.903 58.050 56.100 0.078 0.000 0.951 256 R CB -0.596 29.738 30.300 0.057 0.000 0.851 256 R HN 0.430 nan 8.270 nan 0.000 0.434 257 G N 0.894 109.755 108.800 0.102 0.000 2.414 257 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.215 257 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.215 257 G C 1.352 176.304 174.900 0.087 0.000 1.188 257 G CA 0.761 45.910 45.100 0.081 0.000 0.783 257 G HN 0.350 nan 8.290 nan 0.000 0.537 258 I N 0.578 121.240 120.570 0.154 0.000 2.208 258 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 258 I C 2.779 179.011 176.117 0.193 0.000 1.097 258 I CA 1.614 63.018 61.300 0.172 0.000 1.363 258 I CB -0.077 38.078 38.000 0.259 0.000 1.051 258 I HN 0.239 nan 8.210 nan 0.000 0.413 259 Q N -0.691 119.205 119.800 0.160 0.000 2.378 259 Q HA -0.078 4.261 4.340 -0.001 0.000 0.205 259 Q C 2.166 178.208 176.000 0.069 0.000 0.954 259 Q CA 1.156 57.036 55.803 0.127 0.000 0.901 259 Q CB -0.075 28.728 28.738 0.107 0.000 0.981 259 Q HN 0.679 nan 8.270 nan 0.000 0.483 260 S N -0.149 115.578 115.700 0.045 0.000 2.481 260 S HA -0.014 4.455 4.470 -0.001 0.000 0.231 260 S C 1.743 176.312 174.600 -0.052 0.000 0.996 260 S CA 0.483 58.685 58.200 0.004 0.000 0.942 260 S CB -0.074 63.128 63.200 0.003 0.000 0.768 260 S HN 0.276 nan 8.310 nan 0.000 0.520 261 L N -1.597 119.574 121.223 -0.087 0.000 2.221 261 L HA 0.245 4.584 4.340 -0.001 0.000 0.202 261 L C 1.426 178.007 176.870 -0.482 0.000 1.074 261 L CA 1.023 55.672 54.840 -0.317 0.000 0.795 261 L CB -0.246 41.578 42.059 -0.391 0.000 0.960 261 L HN 0.324 nan 8.230 nan 0.000 0.458 262 Y N -0.573 119.748 120.300 0.034 0.000 2.672 262 Y HA 0.415 4.964 4.550 -0.001 0.000 0.252 262 Y C 1.201 177.102 175.900 0.001 0.000 1.132 262 Y CA 0.066 58.176 58.100 0.017 0.000 1.228 262 Y CB 0.660 39.094 38.460 -0.043 0.000 1.310 262 Y HN 0.191 nan 8.280 nan 0.000 0.549 263 G N 1.687 110.559 108.800 0.120 0.000 2.804 263 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.230 263 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.230 263 G C -0.789 174.168 174.900 0.094 0.000 1.386 263 G CA -0.096 45.061 45.100 0.094 0.000 0.875 263 G HN 0.333 nan 8.290 nan 0.000 0.557 264 D N -0.289 120.154 120.400 0.073 0.000 2.506 264 D HA 0.770 5.410 4.640 -0.001 0.000 0.254 264 D C -2.408 173.922 176.300 0.050 0.000 1.089 264 D CA -1.702 52.337 54.000 0.066 0.000 1.050 264 D CB 0.496 41.331 40.800 0.059 0.000 1.221 264 D HN 0.489 nan 8.370 nan 0.000 0.589 265 P HA 0.364 nan 4.420 nan 0.000 0.277 265 P C -1.165 176.157 177.300 0.037 0.000 1.271 265 P CA -0.514 62.607 63.100 0.036 0.000 0.795 265 P CB 0.211 31.931 31.700 0.034 0.000 1.101 266 K N -1.369 119.051 120.400 0.034 0.000 1.204 266 K HA 0.017 4.336 4.320 -0.001 0.000 1.044 266 K C -0.706 175.912 176.600 0.031 0.000 0.575 266 K CA -0.036 56.273 56.287 0.036 0.000 0.804 266 K CB -1.337 31.190 32.500 0.046 0.000 3.475 266 K HN 0.655 nan 8.250 nan 0.000 0.125 267 E N 0.837 121.053 120.200 0.028 0.000 2.393 267 E HA 0.749 5.098 4.350 -0.001 0.000 0.265 267 E C -0.444 176.171 176.600 0.024 0.000 0.941 267 E CA -1.149 55.266 56.400 0.024 0.000 0.801 267 E CB 2.006 31.718 29.700 0.021 0.000 1.313 267 E HN 0.165 nan 8.360 nan 0.000 0.435 268 N N 0.000 118.712 118.700 0.021 0.000 1.763 268 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 268 N CA 0.000 53.061 53.050 0.018 0.000 0.885 268 N CB 0.000 38.497 38.487 0.017 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667