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 1ahs_1_C DATA FIRST_RESID 126 DATA SEQUENCE TGPYAGAVEV QQSGRYYVPQ GRTRGGYINS NIAEVCMDAG AAGQVNALLA DATA SEQUENCE PRRGDAVMIY FVWRPLRIFC DPQGASLESA PGTFVTVDGV NVAAGDVVAW DATA SEQUENCE NTIAPVNVGN PGARRSILQF EVLWYT 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 126 T HA 0.000 nan 4.350 nan 0.000 0.228 126 T C 0.000 174.696 174.700 -0.006 0.000 1.109 126 T CA 0.000 62.100 62.100 0.000 0.000 1.349 126 T CB 0.000 68.897 68.868 0.048 0.000 0.612 127 G N 0.612 109.401 108.800 -0.018 0.000 2.556 127 G HA2 0.540 4.500 3.960 -0.001 0.000 0.294 127 G HA3 0.540 4.500 3.960 -0.001 0.000 0.294 127 G C -2.616 172.070 174.900 -0.358 0.000 1.516 127 G CA -0.257 44.718 45.100 -0.208 0.000 0.824 127 G HN 0.508 nan 8.290 nan 0.000 0.535 128 P HA -0.053 nan 4.420 nan 0.000 0.223 128 P C 0.297 177.297 177.300 -0.501 0.000 1.151 128 P CA 1.031 63.697 63.100 -0.723 0.000 0.787 128 P CB 0.159 31.238 31.700 -1.035 0.000 0.788 129 Y N -0.106 120.033 120.300 -0.268 0.000 2.524 129 Y HA 0.490 5.039 4.550 -0.001 0.000 0.266 129 Y C 1.367 177.074 175.900 -0.321 0.000 1.180 129 Y CA -1.643 56.198 58.100 -0.432 0.000 1.244 129 Y CB -1.076 37.050 38.460 -0.557 0.000 1.125 129 Y HN -0.100 nan 8.280 nan 0.000 0.524 130 A N 0.120 122.871 122.820 -0.115 0.000 2.409 130 A HA 0.554 4.873 4.320 -0.001 0.000 0.262 130 A C 1.452 178.993 177.584 -0.072 0.000 1.113 130 A CA 0.774 52.767 52.037 -0.074 0.000 0.790 130 A CB -0.335 18.630 19.000 -0.058 0.000 1.046 130 A HN 0.784 nan 8.150 nan 0.000 0.496 131 G N 0.753 109.517 108.800 -0.060 0.000 2.316 131 G HA2 0.220 4.179 3.960 -0.001 0.000 0.203 131 G HA3 0.220 4.179 3.960 -0.001 0.000 0.203 131 G C 0.605 175.468 174.900 -0.061 0.000 0.999 131 G CA 0.097 45.168 45.100 -0.048 0.000 0.649 131 G HN 2.056 nan 8.290 nan 0.000 0.489 132 A N 0.770 123.519 122.820 -0.117 0.000 2.462 132 A HA 0.614 4.933 4.320 -0.001 0.000 0.243 132 A C 1.728 179.299 177.584 -0.022 0.000 1.076 132 A CA 0.779 52.749 52.037 -0.112 0.000 0.773 132 A CB 0.829 19.680 19.000 -0.248 0.000 1.010 132 A HN 1.645 nan 8.150 nan 0.000 0.493 133 V N -0.456 119.468 119.914 0.017 0.000 3.623 133 V HA 0.260 4.379 4.120 -0.001 0.000 0.271 133 V C 0.260 176.369 176.094 0.025 0.000 1.248 133 V CA 1.164 63.475 62.300 0.018 0.000 1.156 133 V CB -1.756 30.077 31.823 0.018 0.000 0.870 133 V HN 0.936 nan 8.190 nan 0.000 0.453 134 E N -0.011 120.216 120.200 0.045 0.000 2.388 134 E HA 0.650 5.000 4.350 -0.001 0.000 0.280 134 E C -1.222 175.417 176.600 0.066 0.000 1.019 134 E CA -0.598 55.824 56.400 0.037 0.000 0.806 134 E CB 2.289 32.001 29.700 0.019 0.000 1.246 134 E HN 0.282 nan 8.360 nan 0.000 0.443 135 V N -1.607 118.331 119.914 0.039 0.000 3.156 135 V HA 0.726 4.846 4.120 -0.001 0.000 0.311 135 V C -0.999 175.091 176.094 -0.006 0.000 1.208 135 V CA -0.816 61.514 62.300 0.050 0.000 1.063 135 V CB 1.506 33.363 31.823 0.056 0.000 1.098 135 V HN 0.971 nan 8.190 nan 0.000 0.452 136 Q N -0.438 119.351 119.800 -0.019 0.000 2.501 136 Q HA 0.478 4.818 4.340 -0.001 0.000 0.288 136 Q C -1.005 174.974 176.000 -0.036 0.000 1.051 136 Q CA -0.836 54.930 55.803 -0.060 0.000 0.788 136 Q CB 2.366 31.035 28.738 -0.115 0.000 1.469 136 Q HN 0.824 nan 8.270 nan 0.000 0.416 137 Q N 1.323 121.097 119.800 -0.043 0.000 2.274 137 Q HA 0.086 4.425 4.340 -0.001 0.000 0.280 137 Q C -0.445 175.554 176.000 -0.003 0.000 1.047 137 Q CA 0.063 55.857 55.803 -0.015 0.000 0.907 137 Q CB 0.852 29.583 28.738 -0.012 0.000 1.171 137 Q HN 0.631 nan 8.270 nan 0.000 0.381 138 S N 3.007 118.715 115.700 0.013 0.000 2.560 138 S HA 0.300 4.769 4.470 -0.001 0.000 0.284 138 S C 0.918 175.544 174.600 0.043 0.000 1.327 138 S CA 0.714 58.927 58.200 0.021 0.000 1.055 138 S CB 0.189 63.407 63.200 0.030 0.000 0.868 138 S HN 1.115 nan 8.310 nan 0.000 0.506 139 G N 3.334 112.160 108.800 0.044 0.000 2.168 139 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 139 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 139 G C 0.059 175.072 174.900 0.188 0.000 0.997 139 G CA 0.694 45.861 45.100 0.112 0.000 0.708 139 G HN 0.936 nan 8.290 nan 0.000 0.520 140 R N -0.336 120.239 120.500 0.126 0.000 2.275 140 R HA 0.520 4.860 4.340 -0.001 0.000 0.326 140 R C 0.135 176.547 176.300 0.187 0.000 0.973 140 R CA -1.043 55.161 56.100 0.173 0.000 0.854 140 R CB 0.179 30.533 30.300 0.091 0.000 1.156 140 R HN 0.200 nan 8.270 nan 0.000 0.487 141 Y N 4.313 124.722 120.300 0.183 0.000 2.881 141 Y HA -0.092 4.457 4.550 -0.001 0.000 0.335 141 Y C -1.257 174.759 175.900 0.193 0.000 1.263 141 Y CA 1.258 59.448 58.100 0.150 0.000 1.572 141 Y CB 0.244 38.848 38.460 0.240 0.000 1.237 141 Y HN 0.587 nan 8.280 nan 0.000 0.568 142 Y N 5.018 125.018 120.300 -0.499 0.000 2.287 142 Y HA 0.509 5.058 4.550 -0.001 0.000 0.325 142 Y C -1.829 173.840 175.900 -0.385 0.000 1.139 142 Y CA -1.218 56.715 58.100 -0.279 0.000 1.167 142 Y CB 0.882 39.244 38.460 -0.164 0.000 1.158 142 Y HN 0.304 nan 8.280 nan 0.000 0.434 143 V N 9.432 128.989 119.914 -0.594 0.000 2.763 143 V HA 0.225 4.344 4.120 -0.001 0.000 0.257 143 V C -1.728 174.128 176.094 -0.396 0.000 0.906 143 V CA -0.815 61.196 62.300 -0.481 0.000 0.894 143 V CB 1.401 33.042 31.823 -0.303 0.000 1.052 143 V HN 0.749 nan 8.190 nan 0.000 0.491 144 P HA -0.073 nan 4.420 nan 0.000 0.219 144 P C 0.142 177.328 177.300 -0.190 0.000 1.150 144 P CA 0.848 63.732 63.100 -0.361 0.000 0.814 144 P CB 0.539 31.975 31.700 -0.440 0.000 0.787 145 Q N -0.775 118.916 119.800 -0.180 0.000 2.263 145 Q HA 0.594 4.933 4.340 -0.001 0.000 0.266 145 Q C -0.289 175.649 176.000 -0.103 0.000 1.002 145 Q CA -0.697 55.040 55.803 -0.110 0.000 0.790 145 Q CB 2.178 30.863 28.738 -0.089 0.000 1.272 145 Q HN 0.154 nan 8.270 nan 0.000 0.435 146 G N 1.490 110.246 108.800 -0.074 0.000 2.422 146 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.607 146 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.607 146 G C -0.521 174.346 174.900 -0.054 0.000 1.270 146 G CA -0.301 44.760 45.100 -0.066 0.000 0.992 146 G HN 0.579 nan 8.290 nan 0.000 0.499 147 R N -0.546 119.923 120.500 -0.052 0.000 2.206 147 R HA 0.398 4.738 4.340 -0.001 0.000 0.198 147 R C 1.235 177.505 176.300 -0.051 0.000 0.986 147 R CA 1.584 57.662 56.100 -0.035 0.000 1.029 147 R CB 0.334 30.615 30.300 -0.032 0.000 0.966 147 R HN 1.060 nan 8.270 nan 0.000 0.487 148 T N -2.585 111.916 114.554 -0.090 0.000 2.894 148 T HA 0.561 4.910 4.350 -0.001 0.000 0.309 148 T C -1.111 173.494 174.700 -0.157 0.000 1.208 148 T CA -0.949 61.077 62.100 -0.123 0.000 1.016 148 T CB 2.479 71.272 68.868 -0.125 0.000 1.192 148 T HN 0.054 nan 8.240 nan 0.000 0.491 149 R N 0.361 120.745 120.500 -0.194 0.000 2.626 149 R HA 0.663 5.003 4.340 -0.001 0.000 0.274 149 R C -0.755 175.420 176.300 -0.208 0.000 1.031 149 R CA -0.608 55.375 56.100 -0.196 0.000 0.898 149 R CB 1.889 32.063 30.300 -0.210 0.000 1.222 149 R HN 1.094 nan 8.270 nan 0.000 0.455 150 G N 0.375 109.041 108.800 -0.223 0.000 2.473 150 G HA2 0.742 4.702 3.960 -0.001 0.000 0.321 150 G HA3 0.742 4.702 3.960 -0.001 0.000 0.321 150 G C -1.052 173.648 174.900 -0.334 0.000 1.200 150 G CA -0.596 44.329 45.100 -0.292 0.000 0.963 150 G HN 0.741 nan 8.290 nan 0.000 0.483 151 G N -1.235 107.310 108.800 -0.425 0.000 2.660 151 G HA2 0.540 4.500 3.960 -0.001 0.000 0.290 151 G HA3 0.540 4.500 3.960 -0.001 0.000 0.290 151 G C -2.014 172.551 174.900 -0.560 0.000 1.432 151 G CA -0.688 44.147 45.100 -0.441 0.000 0.807 151 G HN 0.446 nan 8.290 nan 0.000 0.485 152 Y N 0.032 120.259 120.300 -0.121 0.000 2.387 152 Y HA 0.509 5.058 4.550 -0.001 0.000 0.330 152 Y C 1.152 177.024 175.900 -0.047 0.000 1.133 152 Y CA -0.989 57.044 58.100 -0.112 0.000 1.152 152 Y CB 1.739 40.138 38.460 -0.101 0.000 1.215 152 Y HN 0.237 nan 8.280 nan 0.000 0.466 153 I N 0.972 121.641 120.570 0.165 0.000 2.729 153 I HA 0.032 4.201 4.170 -0.001 0.000 0.256 153 I C 0.238 176.419 176.117 0.107 0.000 1.115 153 I CA 0.851 62.211 61.300 0.101 0.000 1.446 153 I CB -0.758 37.288 38.000 0.077 0.000 1.176 153 I HN 0.800 nan 8.210 nan 0.000 0.446 154 N N -1.922 116.862 118.700 0.141 0.000 3.449 154 N HA 0.097 4.837 4.740 -0.001 0.000 0.312 154 N C 0.238 175.823 175.510 0.125 0.000 1.557 154 N CA -0.221 52.888 53.050 0.099 0.000 0.864 154 N CB 0.176 38.702 38.487 0.064 0.000 1.799 154 N HN -0.298 nan 8.380 nan 0.000 0.554 155 S N -0.959 114.772 115.700 0.051 0.000 2.440 155 S HA -0.060 4.409 4.470 -0.001 0.000 0.238 155 S C 0.265 174.824 174.600 -0.069 0.000 1.010 155 S CA 1.524 59.717 58.200 -0.011 0.000 0.972 155 S CB -0.807 62.355 63.200 -0.063 0.000 0.774 155 S HN 0.645 nan 8.310 nan 0.000 0.501 156 N N -0.559 118.159 118.700 0.031 0.000 2.143 156 N HA 0.376 5.115 4.740 -0.001 0.000 0.222 156 N C -0.566 175.078 175.510 0.224 0.000 1.264 156 N CA 0.000 53.049 53.050 -0.001 0.000 0.897 156 N CB 1.037 39.520 38.487 -0.008 0.000 1.092 156 N HN 0.235 nan 8.380 nan 0.000 0.516 157 I N 0.696 121.464 120.570 0.330 0.000 2.545 157 I HA 0.673 4.843 4.170 -0.001 0.000 0.292 157 I C -0.988 175.310 176.117 0.302 0.000 1.040 157 I CA -1.085 60.396 61.300 0.301 0.000 1.068 157 I CB 2.062 40.165 38.000 0.171 0.000 1.251 157 I HN -0.095 nan 8.210 nan 0.000 0.424 158 A N 5.177 128.123 122.820 0.210 0.000 2.401 158 A HA 0.784 5.103 4.320 -0.001 0.000 0.310 158 A C -0.991 176.617 177.584 0.040 0.000 1.075 158 A CA -0.514 51.521 52.037 -0.004 0.000 0.746 158 A CB 1.576 20.435 19.000 -0.236 0.000 1.277 158 A HN 0.732 nan 8.150 nan 0.000 0.425 159 E N 0.157 120.320 120.200 -0.061 0.000 2.222 159 E HA 0.487 4.836 4.350 -0.001 0.000 0.267 159 E C -1.609 174.932 176.600 -0.099 0.000 0.884 159 E CA -0.666 55.715 56.400 -0.031 0.000 0.764 159 E CB 2.547 32.213 29.700 -0.056 0.000 1.169 159 E HN 0.520 nan 8.360 nan 0.000 0.413 160 V N 3.797 123.678 119.914 -0.054 0.000 2.407 160 V HA 0.343 4.463 4.120 -0.001 0.000 0.291 160 V C -0.755 175.250 176.094 -0.150 0.000 1.018 160 V CA -0.532 61.696 62.300 -0.119 0.000 0.842 160 V CB 0.711 32.471 31.823 -0.105 0.000 0.996 160 V HN 0.822 nan 8.190 nan 0.000 0.426 161 C N 8.343 127.511 119.300 -0.220 0.000 2.527 161 C HA 0.630 5.089 4.460 -0.001 0.000 0.396 161 C C 0.295 175.187 174.990 -0.162 0.000 1.289 161 C CA -0.427 58.426 59.018 -0.275 0.000 2.047 161 C CB -0.072 27.317 27.740 -0.586 0.000 2.568 161 C HN 0.890 nan 8.230 nan 0.000 0.573 162 M N 2.755 122.349 119.600 -0.010 0.000 2.327 162 M HA 0.293 4.773 4.480 -0.001 0.000 0.298 162 M C -0.663 175.729 176.300 0.152 0.000 1.065 162 M CA -0.388 54.924 55.300 0.020 0.000 0.916 162 M CB 1.713 34.287 32.600 -0.043 0.000 1.630 162 M HN 0.620 nan 8.290 nan 0.000 0.442 163 D N 1.791 122.266 120.400 0.125 0.000 2.377 163 D HA 0.466 5.106 4.640 -0.001 0.000 0.245 163 D C -0.350 175.982 176.300 0.054 0.000 1.196 163 D CA 0.100 54.174 54.000 0.123 0.000 0.962 163 D CB 1.319 42.171 40.800 0.087 0.000 1.127 163 D HN 0.725 nan 8.370 nan 0.000 0.471 164 A N -0.067 122.773 122.820 0.035 0.000 2.511 164 A HA 0.462 4.781 4.320 -0.001 0.000 0.242 164 A C 1.212 178.807 177.584 0.019 0.000 1.069 164 A CA 0.523 52.575 52.037 0.024 0.000 0.763 164 A CB -0.447 18.562 19.000 0.015 0.000 1.001 164 A HN 0.992 nan 8.150 nan 0.000 0.498 165 G N 0.572 109.384 108.800 0.020 0.000 2.249 165 G HA2 0.171 4.130 3.960 -0.001 0.000 0.273 165 G HA3 0.171 4.130 3.960 -0.001 0.000 0.273 165 G C 0.410 175.316 174.900 0.009 0.000 1.036 165 G CA 0.668 45.781 45.100 0.022 0.000 0.824 165 G HN 2.111 nan 8.290 nan 0.000 0.504 166 A N -0.969 121.843 122.820 -0.012 0.000 2.281 166 A HA 1.122 5.441 4.320 -0.001 0.000 0.329 166 A C 0.390 177.932 177.584 -0.070 0.000 1.122 166 A CA 0.435 52.453 52.037 -0.032 0.000 0.850 166 A CB 1.777 20.757 19.000 -0.034 0.000 1.207 166 A HN 2.184 nan 8.150 nan 0.000 0.495 167 A N -0.770 122.010 122.820 -0.067 0.000 2.594 167 A HA 0.967 5.286 4.320 -0.001 0.000 0.291 167 A C -0.203 177.330 177.584 -0.084 0.000 1.105 167 A CA -0.087 51.895 52.037 -0.091 0.000 0.694 167 A CB 1.461 20.446 19.000 -0.026 0.000 1.291 167 A HN 2.521 nan 8.150 nan 0.000 0.410 168 G N -0.769 107.971 108.800 -0.101 0.000 2.466 168 G HA2 0.515 4.474 3.960 -0.001 0.000 0.291 168 G HA3 0.515 4.474 3.960 -0.001 0.000 0.291 168 G C -1.737 173.099 174.900 -0.106 0.000 1.460 168 G CA -0.464 44.580 45.100 -0.094 0.000 0.791 168 G HN 0.836 nan 8.290 nan 0.000 0.505 169 Q N -0.633 119.110 119.800 -0.096 0.000 2.282 169 Q HA 0.620 4.960 4.340 -0.001 0.000 0.260 169 Q C -0.394 175.520 176.000 -0.144 0.000 0.964 169 Q CA -0.701 55.042 55.803 -0.100 0.000 0.880 169 Q CB 2.075 30.780 28.738 -0.054 0.000 1.286 169 Q HN 0.309 nan 8.270 nan 0.000 0.445 170 V N 4.007 123.798 119.914 -0.206 0.000 3.427 170 V HA 0.002 4.121 4.120 -0.001 0.000 0.305 170 V C 0.692 176.624 176.094 -0.270 0.000 1.412 170 V CA 0.165 62.286 62.300 -0.300 0.000 1.086 170 V CB -0.094 31.451 31.823 -0.464 0.000 0.964 170 V HN 0.751 nan 8.190 nan 0.000 0.439 171 N N 2.136 120.768 118.700 -0.113 0.000 2.091 171 N HA -0.209 4.531 4.740 -0.001 0.000 0.193 171 N C 1.927 177.497 175.510 0.100 0.000 1.021 171 N CA 1.779 54.884 53.050 0.091 0.000 0.862 171 N CB -0.305 38.298 38.487 0.194 0.000 1.018 171 N HN 0.507 nan 8.380 nan 0.000 0.429 172 A N 0.311 123.137 122.820 0.011 0.000 2.019 172 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 172 A C 2.011 179.591 177.584 -0.006 0.000 1.164 172 A CA 0.816 52.861 52.037 0.013 0.000 0.644 172 A CB -0.411 18.577 19.000 -0.020 0.000 0.805 172 A HN 0.310 nan 8.150 nan 0.000 0.449 173 L N -0.714 120.444 121.223 -0.110 0.000 2.168 173 L HA 0.118 4.458 4.340 -0.001 0.000 0.203 173 L C 1.918 178.704 176.870 -0.140 0.000 1.078 173 L CA 1.199 55.916 54.840 -0.206 0.000 0.780 173 L CB -0.418 41.402 42.059 -0.400 0.000 0.939 173 L HN 0.403 nan 8.230 nan 0.000 0.451 174 L N 0.484 121.622 121.223 -0.141 0.000 2.552 174 L HA 0.105 4.444 4.340 -0.001 0.000 0.227 174 L C 1.081 178.233 176.870 0.470 0.000 1.146 174 L CA -0.015 54.844 54.840 0.032 0.000 0.858 174 L CB -0.541 41.289 42.059 -0.382 0.000 0.969 174 L HN 0.176 nan 8.230 nan 0.000 0.451 175 A N 2.225 125.287 122.820 0.404 0.000 2.347 175 A HA 0.429 4.748 4.320 -0.001 0.000 0.287 175 A C -1.988 175.752 177.584 0.259 0.000 1.199 175 A CA -1.213 51.025 52.037 0.335 0.000 0.851 175 A CB -0.388 18.741 19.000 0.216 0.000 1.118 175 A HN -0.034 nan 8.150 nan 0.000 0.525 176 P HA 0.093 nan 4.420 nan 0.000 0.269 176 P C -0.396 176.969 177.300 0.108 0.000 1.215 176 P CA -0.253 62.931 63.100 0.139 0.000 0.780 176 P CB 0.573 32.337 31.700 0.107 0.000 0.898 177 R N 1.511 122.062 120.500 0.085 0.000 2.538 177 R HA 0.017 4.357 4.340 -0.001 0.000 0.282 177 R C 1.034 177.363 176.300 0.048 0.000 1.009 177 R CA -0.036 56.101 56.100 0.061 0.000 1.063 177 R CB 0.006 30.334 30.300 0.047 0.000 0.945 177 R HN 0.477 nan 8.270 nan 0.000 0.414 178 R N 1.947 122.467 120.500 0.033 0.000 2.695 178 R HA -0.246 4.093 4.340 -0.001 0.000 0.304 178 R C 0.829 177.138 176.300 0.015 0.000 0.836 178 R CA 1.572 57.681 56.100 0.016 0.000 1.135 178 R CB -0.257 30.049 30.300 0.009 0.000 0.882 178 R HN 0.975 nan 8.270 nan 0.000 0.413 179 G N 3.074 111.880 108.800 0.011 0.000 2.279 179 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.223 179 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.223 179 G C 0.562 175.473 174.900 0.017 0.000 1.015 179 G CA 0.459 45.564 45.100 0.009 0.000 0.621 179 G HN 0.695 nan 8.290 nan 0.000 0.506 180 D N 1.391 121.814 120.400 0.038 0.000 2.084 180 D HA 0.432 5.072 4.640 -0.001 0.000 0.199 180 D C 1.609 177.945 176.300 0.059 0.000 0.981 180 D CA 2.306 56.338 54.000 0.055 0.000 0.841 180 D CB -0.431 40.426 40.800 0.096 0.000 0.997 180 D HN 1.157 nan 8.370 nan 0.000 0.454 181 A N -0.986 121.909 122.820 0.126 0.000 2.282 181 A HA 0.657 4.977 4.320 -0.001 0.000 0.324 181 A C -0.198 177.432 177.584 0.077 0.000 1.119 181 A CA -0.283 51.850 52.037 0.159 0.000 0.880 181 A CB 2.188 21.472 19.000 0.474 0.000 1.294 181 A HN 0.350 nan 8.150 nan 0.000 0.493 182 V N -0.320 119.634 119.914 0.067 0.000 4.235 182 V HA 0.466 4.585 4.120 -0.001 0.000 0.562 182 V C -0.973 175.118 176.094 -0.005 0.000 1.869 182 V CA 0.447 62.744 62.300 -0.006 0.000 2.334 182 V CB -0.326 31.488 31.823 -0.016 0.000 1.069 182 V HN 0.942 nan 8.190 nan 0.000 0.558 183 M N 1.165 120.809 119.600 0.072 0.000 2.431 183 M HA 0.485 4.965 4.480 -0.001 0.000 0.213 183 M C -2.381 174.076 176.300 0.263 0.000 0.955 183 M CA 0.209 55.563 55.300 0.090 0.000 0.844 183 M CB 1.532 34.213 32.600 0.135 0.000 2.440 183 M HN 0.092 nan 8.290 nan 0.000 0.434 184 I N 4.516 125.228 120.570 0.237 0.000 2.474 184 I HA 0.468 4.638 4.170 -0.001 0.000 0.294 184 I C -1.369 174.930 176.117 0.303 0.000 1.005 184 I CA -0.811 60.753 61.300 0.439 0.000 1.113 184 I CB 1.841 40.194 38.000 0.588 0.000 1.289 184 I HN 0.592 nan 8.210 nan 0.000 0.436 185 Y N 6.463 126.989 120.300 0.376 0.000 2.352 185 Y HA 0.563 5.112 4.550 -0.001 0.000 0.339 185 Y C -0.189 175.928 175.900 0.361 0.000 0.992 185 Y CA -0.820 57.437 58.100 0.262 0.000 1.100 185 Y CB 1.325 39.920 38.460 0.225 0.000 1.192 185 Y HN 0.382 nan 8.280 nan 0.000 0.458 186 F N 1.045 121.190 119.950 0.325 0.000 2.685 186 F HA 0.922 5.448 4.527 -0.001 0.000 0.315 186 F C -1.574 174.374 175.800 0.247 0.000 1.126 186 F CA -1.830 56.344 58.000 0.290 0.000 0.950 186 F CB 0.736 39.925 39.000 0.315 0.000 1.360 186 F HN 0.230 nan 8.300 nan 0.000 0.469 187 V N -0.794 119.475 119.914 0.591 0.000 2.962 187 V HA 0.745 4.864 4.120 -0.001 0.000 0.313 187 V C -1.489 174.828 176.094 0.372 0.000 1.099 187 V CA -0.919 61.593 62.300 0.353 0.000 0.971 187 V CB 1.847 33.747 31.823 0.128 0.000 1.028 187 V HN 1.344 nan 8.190 nan 0.000 0.430 188 W N 2.414 123.734 121.300 0.033 0.000 2.950 188 W HA 0.932 5.591 4.660 -0.001 0.000 0.340 188 W C -1.291 175.094 176.519 -0.222 0.000 1.139 188 W CA -0.837 56.308 57.345 -0.333 0.000 1.188 188 W CB 1.969 30.984 29.460 -0.740 0.000 1.426 188 W HN 0.955 nan 8.180 nan 0.000 0.531 189 R N 1.929 122.281 120.500 -0.248 0.000 2.604 189 R HA 0.430 4.770 4.340 -0.001 0.000 0.261 189 R C -3.206 173.060 176.300 -0.057 0.000 1.080 189 R CA -1.634 54.237 56.100 -0.382 0.000 0.917 189 R CB 2.050 32.154 30.300 -0.325 0.000 1.252 189 R HN 0.194 nan 8.270 nan 0.000 0.456 190 P HA 0.262 nan 4.420 nan 0.000 0.276 190 P C -0.342 176.981 177.300 0.039 0.000 1.244 190 P CA -0.568 62.580 63.100 0.080 0.000 0.801 190 P CB 1.024 32.802 31.700 0.129 0.000 1.006 191 L N 2.509 123.771 121.223 0.065 0.000 2.265 191 L HA 0.294 4.634 4.340 -0.001 0.000 0.288 191 L C 2.081 179.061 176.870 0.185 0.000 1.058 191 L CA -0.460 54.447 54.840 0.111 0.000 0.809 191 L CB 1.134 43.274 42.059 0.136 0.000 1.179 191 L HN 0.471 nan 8.230 nan 0.000 0.429 192 R N 4.657 125.226 120.500 0.116 0.000 2.091 192 R HA -0.095 4.244 4.340 -0.001 0.000 0.238 192 R C 0.231 176.597 176.300 0.110 0.000 1.136 192 R CA 1.629 57.787 56.100 0.097 0.000 0.959 192 R CB -0.236 30.093 30.300 0.048 0.000 0.856 192 R HN 0.671 nan 8.270 nan 0.000 0.437 193 I N -2.222 118.421 120.570 0.122 0.000 2.582 193 I HA 0.568 4.738 4.170 -0.001 0.000 0.292 193 I C -0.721 175.505 176.117 0.182 0.000 1.066 193 I CA -1.330 60.008 61.300 0.064 0.000 1.053 193 I CB 2.212 40.211 38.000 -0.002 0.000 1.241 193 I HN 0.068 nan 8.210 nan 0.000 0.421 194 F N 3.279 123.246 119.950 0.028 0.000 3.049 194 F HA 0.939 5.466 4.527 -0.001 0.000 0.329 194 F C -0.667 175.157 175.800 0.041 0.000 1.208 194 F CA -1.147 56.880 58.000 0.044 0.000 0.956 194 F CB 0.713 39.755 39.000 0.070 0.000 1.469 194 F HN 0.872 nan 8.300 nan 0.000 0.516 195 C N 0.213 119.660 119.300 0.245 0.000 2.971 195 C HA 0.819 5.278 4.460 -0.001 0.000 0.310 195 C C -0.913 174.204 174.990 0.211 0.000 1.285 195 C CA -0.496 58.571 59.018 0.082 0.000 1.593 195 C CB 1.300 29.092 27.740 0.086 0.000 2.076 195 C HN 1.024 nan 8.230 nan 0.000 0.472 196 D N 0.779 121.227 120.400 0.081 0.000 2.466 196 D HA 0.457 5.097 4.640 -0.001 0.000 0.262 196 D C -2.137 174.258 176.300 0.158 0.000 1.177 196 D CA -2.042 52.035 54.000 0.129 0.000 1.035 196 D CB -0.206 40.593 40.800 -0.001 0.000 1.105 196 D HN 0.306 nan 8.370 nan 0.000 0.551 197 P HA -0.086 nan 4.420 nan 0.000 0.223 197 P C 0.337 177.693 177.300 0.093 0.000 1.144 197 P CA 1.414 64.607 63.100 0.155 0.000 0.783 197 P CB 0.089 31.891 31.700 0.170 0.000 0.771 198 Q N -1.892 117.947 119.800 0.065 0.000 2.220 198 Q HA 0.400 4.740 4.340 -0.001 0.000 0.205 198 Q C 1.245 177.263 176.000 0.030 0.000 0.865 198 Q CA 0.539 56.366 55.803 0.040 0.000 0.960 198 Q CB -0.228 28.525 28.738 0.026 0.000 1.097 198 Q HN 0.117 nan 8.270 nan 0.000 0.493 199 G N -0.160 108.663 108.800 0.039 0.000 2.157 199 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.248 199 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.248 199 G C 0.230 175.133 174.900 0.005 0.000 0.979 199 G CA -0.121 44.996 45.100 0.027 0.000 0.650 199 G HN 0.598 nan 8.290 nan 0.000 0.529 200 A N 0.293 123.106 122.820 -0.012 0.000 2.340 200 A HA 0.774 5.093 4.320 -0.001 0.000 0.268 200 A C 0.886 178.422 177.584 -0.081 0.000 1.100 200 A CA 0.696 52.708 52.037 -0.042 0.000 0.803 200 A CB 0.589 19.560 19.000 -0.048 0.000 1.043 200 A HN 1.088 nan 8.150 nan 0.000 0.488 201 S N 0.379 116.023 115.700 -0.094 0.000 2.562 201 S HA 0.426 4.895 4.470 -0.001 0.000 0.281 201 S C -0.370 174.083 174.600 -0.245 0.000 1.333 201 S CA 0.126 58.238 58.200 -0.146 0.000 1.052 201 S CB 0.202 63.341 63.200 -0.102 0.000 0.884 201 S HN 0.509 nan 8.310 nan 0.000 0.506 202 L N 2.118 123.080 121.223 -0.434 0.000 2.424 202 L HA 0.505 4.844 4.340 -0.001 0.000 0.258 202 L C -0.433 176.052 176.870 -0.641 0.000 0.995 202 L CA -0.268 54.200 54.840 -0.620 0.000 0.821 202 L CB 2.129 43.557 42.059 -1.052 0.000 1.383 202 L HN 0.667 nan 8.230 nan 0.000 0.410 203 E N 0.353 120.331 120.200 -0.369 0.000 2.212 203 E HA 0.509 4.858 4.350 -0.001 0.000 0.268 203 E C -0.994 175.646 176.600 0.067 0.000 0.902 203 E CA -0.755 55.572 56.400 -0.121 0.000 0.779 203 E CB 1.964 31.631 29.700 -0.054 0.000 1.172 203 E HN 0.449 nan 8.360 nan 0.000 0.409 204 S N 1.344 117.209 115.700 0.275 0.000 2.564 204 S HA 0.264 4.733 4.470 -0.001 0.000 0.278 204 S C 0.033 174.728 174.600 0.159 0.000 1.333 204 S CA -0.558 57.833 58.200 0.319 0.000 1.048 204 S CB 0.847 64.199 63.200 0.254 0.000 0.900 204 S HN 0.579 nan 8.310 nan 0.000 0.505 205 A N 4.730 127.632 122.820 0.136 0.000 2.406 205 A HA 0.510 4.830 4.320 -0.001 0.000 0.243 205 A C -2.306 175.333 177.584 0.092 0.000 1.082 205 A CA -1.002 51.089 52.037 0.091 0.000 0.786 205 A CB -0.509 18.537 19.000 0.076 0.000 1.029 205 A HN 0.520 nan 8.150 nan 0.000 0.495 206 P HA 0.506 nan 4.420 nan 0.000 0.278 206 P C 0.726 178.092 177.300 0.111 0.000 1.266 206 P CA 0.930 64.084 63.100 0.090 0.000 0.807 206 P CB 0.865 32.607 31.700 0.069 0.000 1.094 207 G N -0.919 107.965 108.800 0.139 0.000 2.157 207 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.248 207 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.248 207 G C 0.250 175.308 174.900 0.263 0.000 0.979 207 G CA 0.226 45.440 45.100 0.189 0.000 0.650 207 G HN 0.810 nan 8.290 nan 0.000 0.529 208 T N -0.255 114.422 114.554 0.206 0.000 2.940 208 T HA 0.546 4.895 4.350 -0.001 0.000 0.309 208 T C 0.036 174.880 174.700 0.240 0.000 1.056 208 T CA 0.566 62.734 62.100 0.114 0.000 1.137 208 T CB 1.168 70.133 68.868 0.161 0.000 0.976 208 T HN 1.539 nan 8.240 nan 0.000 0.547 209 F N -0.780 119.146 119.950 -0.040 0.000 2.645 209 F HA 0.813 5.339 4.527 -0.001 0.000 0.310 209 F C -1.613 173.970 175.800 -0.362 0.000 1.102 209 F CA -1.676 56.280 58.000 -0.073 0.000 0.952 209 F CB 1.164 40.170 39.000 0.010 0.000 1.326 209 F HN 0.487 nan 8.300 nan 0.000 0.456 210 V N 0.987 120.794 119.914 -0.177 0.000 2.841 210 V HA 0.744 4.864 4.120 -0.001 0.000 0.310 210 V C -0.817 175.290 176.094 0.022 0.000 1.090 210 V CA -0.332 61.773 62.300 -0.325 0.000 0.930 210 V CB 2.513 33.823 31.823 -0.855 0.000 1.014 210 V HN 1.128 nan 8.190 nan 0.000 0.425 211 T N 1.153 115.739 114.554 0.053 0.000 2.841 211 T HA 0.785 5.135 4.350 -0.001 0.000 0.283 211 T C -1.032 173.694 174.700 0.043 0.000 1.000 211 T CA -0.750 61.400 62.100 0.083 0.000 0.977 211 T CB 1.731 70.658 68.868 0.099 0.000 0.979 211 T HN 0.324 nan 8.240 nan 0.000 0.446 212 V N 3.224 123.172 119.914 0.057 0.000 2.349 212 V HA 0.394 4.514 4.120 -0.001 0.000 0.284 212 V C 0.099 176.247 176.094 0.090 0.000 1.014 212 V CA -0.240 62.092 62.300 0.054 0.000 0.826 212 V CB 0.574 32.422 31.823 0.040 0.000 1.009 212 V HN 1.228 nan 8.190 nan 0.000 0.431 213 D N 4.780 125.245 120.400 0.109 0.000 2.705 213 D HA -0.159 4.481 4.640 -0.001 0.000 0.240 213 D C 1.295 177.637 176.300 0.071 0.000 1.137 213 D CA 1.856 55.919 54.000 0.105 0.000 0.677 213 D CB -0.956 39.919 40.800 0.125 0.000 1.049 213 D HN 1.324 nan 8.370 nan 0.000 0.427 214 G N -1.778 107.058 108.800 0.060 0.000 2.220 214 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.269 214 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.269 214 G C 0.547 175.471 174.900 0.041 0.000 0.977 214 G CA 0.509 45.636 45.100 0.045 0.000 0.634 214 G HN 0.969 nan 8.290 nan 0.000 0.539 215 V N 1.061 121.005 119.914 0.051 0.000 2.644 215 V HA 0.417 4.536 4.120 -0.001 0.000 0.295 215 V C 0.718 176.852 176.094 0.066 0.000 1.053 215 V CA -0.998 61.332 62.300 0.050 0.000 0.987 215 V CB 1.776 33.629 31.823 0.050 0.000 1.006 215 V HN 0.381 nan 8.190 nan 0.000 0.472 216 N N 1.952 120.692 118.700 0.067 0.000 2.444 216 N HA 0.335 5.075 4.740 -0.001 0.000 0.271 216 N C -1.195 174.397 175.510 0.138 0.000 1.069 216 N CA -0.170 52.941 53.050 0.102 0.000 0.965 216 N CB 1.579 40.111 38.487 0.075 0.000 1.092 216 N HN 0.454 nan 8.380 nan 0.000 0.476 217 V N 2.520 122.561 119.914 0.211 0.000 2.409 217 V HA 0.461 4.581 4.120 -0.001 0.000 0.291 217 V C 0.467 176.837 176.094 0.461 0.000 1.020 217 V CA -1.033 61.432 62.300 0.275 0.000 0.848 217 V CB 0.987 32.979 31.823 0.283 0.000 0.990 217 V HN 0.755 nan 8.190 nan 0.000 0.430 218 A N 3.840 126.828 122.820 0.280 0.000 2.332 218 A HA 0.786 5.106 4.320 -0.001 0.000 0.258 218 A C 0.712 178.261 177.584 -0.058 0.000 1.087 218 A CA 0.134 52.288 52.037 0.195 0.000 0.802 218 A CB 0.463 19.502 19.000 0.066 0.000 1.042 218 A HN 1.415 nan 8.150 nan 0.000 0.489 219 A N -0.047 122.509 122.820 -0.440 0.000 2.477 219 A HA 0.504 4.823 4.320 -0.001 0.000 0.246 219 A C 1.514 178.786 177.584 -0.520 0.000 1.078 219 A CA 0.701 52.084 52.037 -1.090 0.000 0.770 219 A CB -0.656 17.683 19.000 -1.100 0.000 1.011 219 A HN 2.717 nan 8.150 nan 0.000 0.494 220 G N 1.894 110.413 108.800 -0.467 0.000 2.217 220 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.246 220 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.246 220 G C -0.088 174.742 174.900 -0.118 0.000 0.990 220 G CA 0.383 45.349 45.100 -0.223 0.000 0.627 220 G HN 0.811 nan 8.290 nan 0.000 0.522 221 D N 0.423 120.763 120.400 -0.101 0.000 2.210 221 D HA 0.532 5.172 4.640 -0.001 0.000 0.249 221 D C 0.561 176.868 176.300 0.012 0.000 1.078 221 D CA -0.252 53.737 54.000 -0.018 0.000 0.875 221 D CB 1.841 42.648 40.800 0.013 0.000 1.175 221 D HN 0.147 nan 8.370 nan 0.000 0.440 222 V N 2.571 122.504 119.914 0.032 0.000 2.530 222 V HA 0.222 4.341 4.120 -0.001 0.000 0.282 222 V C 0.231 176.320 176.094 -0.009 0.000 1.048 222 V CA -0.343 61.990 62.300 0.055 0.000 0.997 222 V CB 1.468 33.360 31.823 0.115 0.000 0.987 222 V HN 0.290 nan 8.190 nan 0.000 0.477 223 V N 5.431 125.248 119.914 -0.161 0.000 2.604 223 V HA 0.886 5.006 4.120 -0.001 0.000 0.305 223 V C 0.197 176.070 176.094 -0.368 0.000 1.043 223 V CA -0.413 61.717 62.300 -0.283 0.000 0.888 223 V CB 1.792 33.364 31.823 -0.419 0.000 0.995 223 V HN 1.046 nan 8.190 nan 0.000 0.429 224 A N 6.519 129.171 122.820 -0.280 0.000 2.289 224 A HA 0.710 5.029 4.320 -0.001 0.000 0.298 224 A C -1.182 176.307 177.584 -0.159 0.000 1.208 224 A CA -0.427 51.327 52.037 -0.471 0.000 0.845 224 A CB 0.404 19.144 19.000 -0.433 0.000 1.125 224 A HN 1.189 nan 8.150 nan 0.000 0.517 225 W N 2.810 123.921 121.300 -0.314 0.000 2.844 225 W HA 0.492 5.152 4.660 -0.000 0.000 0.340 225 W C 0.120 176.617 176.519 -0.038 0.000 1.093 225 W CA -0.996 56.296 57.345 -0.088 0.000 1.212 225 W CB 1.470 30.995 29.460 0.109 0.000 1.422 225 W HN 0.742 nan 8.180 nan 0.000 0.515 226 N N 0.776 119.249 118.700 -0.379 0.000 2.280 226 N HA 0.115 4.855 4.740 -0.001 0.000 0.192 226 N C 0.386 175.437 175.510 -0.764 0.000 1.109 226 N CA 0.733 53.520 53.050 -0.438 0.000 0.855 226 N CB 0.531 38.881 38.487 -0.228 0.000 0.974 226 N HN 0.416 nan 8.380 nan 0.000 0.482 227 T N -1.431 112.057 114.554 -1.777 0.000 5.983 227 T HA -0.130 4.219 4.350 -0.001 0.000 0.274 227 T C 0.571 174.816 174.700 -0.758 0.000 2.195 227 T CA 1.181 62.305 62.100 -1.627 0.000 3.709 227 T CB -1.156 67.291 68.868 -0.701 0.000 0.873 227 T HN 0.267 nan 8.240 nan 0.000 1.045 228 I N 0.305 120.586 120.570 -0.482 0.000 3.136 228 I HA 0.418 4.587 4.170 -0.001 0.000 0.262 228 I C 1.829 178.001 176.117 0.091 0.000 1.132 228 I CA 0.764 61.994 61.300 -0.117 0.000 1.450 228 I CB -1.346 36.596 38.000 -0.096 0.000 1.315 228 I HN 0.434 nan 8.210 nan 0.000 0.460 229 A N 4.648 127.560 122.820 0.152 0.000 2.561 229 A HA 0.124 4.443 4.320 -0.001 0.000 0.234 229 A C -2.048 175.770 177.584 0.390 0.000 1.055 229 A CA -0.430 51.768 52.037 0.269 0.000 0.756 229 A CB -1.114 18.061 19.000 0.292 0.000 0.986 229 A HN 0.128 nan 8.150 nan 0.000 0.505 230 P HA 0.164 nan 4.420 nan 0.000 0.267 230 P C -0.760 176.596 177.300 0.095 0.000 1.205 230 P CA 0.171 63.360 63.100 0.149 0.000 0.765 230 P CB 0.706 32.458 31.700 0.086 0.000 0.828 231 V N 4.912 124.824 119.914 -0.002 0.000 2.313 231 V HA 0.229 4.349 4.120 -0.001 0.000 0.278 231 V C 0.359 176.374 176.094 -0.132 0.000 1.017 231 V CA -0.565 61.649 62.300 -0.143 0.000 0.823 231 V CB 0.586 32.165 31.823 -0.407 0.000 1.010 231 V HN 0.505 nan 8.190 nan 0.000 0.443 232 N N 2.943 121.597 118.700 -0.076 0.000 2.487 232 N HA 0.648 5.388 4.740 -0.001 0.000 0.292 232 N C -0.839 174.588 175.510 -0.137 0.000 1.108 232 N CA -0.265 52.745 53.050 -0.067 0.000 0.956 232 N CB 2.531 41.033 38.487 0.025 0.000 1.176 232 N HN 0.385 nan 8.380 nan 0.000 0.484 233 V N 0.049 119.840 119.914 -0.204 0.000 2.709 233 V HA 0.820 4.939 4.120 -0.001 0.000 0.308 233 V C -0.177 175.619 176.094 -0.497 0.000 1.062 233 V CA -0.545 61.540 62.300 -0.357 0.000 0.901 233 V CB 1.937 33.601 31.823 -0.266 0.000 1.003 233 V HN 0.776 nan 8.190 nan 0.000 0.425 234 G N 2.541 110.761 108.800 -0.966 0.000 2.682 234 G HA2 0.492 4.452 3.960 -0.001 0.000 0.300 234 G HA3 0.492 4.452 3.960 -0.001 0.000 0.300 234 G C -1.307 173.088 174.900 -0.842 0.000 1.391 234 G CA -0.601 43.847 45.100 -1.086 0.000 0.990 234 G HN 0.570 nan 8.290 nan 0.000 0.501 235 N N 2.002 120.487 118.700 -0.360 0.000 2.841 235 N HA 0.375 5.115 4.740 -0.001 0.000 0.257 235 N C -1.244 174.257 175.510 -0.016 0.000 1.396 235 N CA -2.040 50.920 53.050 -0.150 0.000 0.823 235 N CB 2.127 40.561 38.487 -0.088 0.000 1.162 235 N HN 0.189 nan 8.380 nan 0.000 0.503 236 P HA 0.007 nan 4.420 nan 0.000 0.220 236 P C 0.931 178.283 177.300 0.087 0.000 1.148 236 P CA 0.451 63.634 63.100 0.138 0.000 0.803 236 P CB 0.057 31.906 31.700 0.247 0.000 0.782 237 G N 0.288 109.136 108.800 0.080 0.000 2.846 237 G HA2 0.081 4.041 3.960 -0.001 0.000 0.257 237 G HA3 0.081 4.041 3.960 -0.001 0.000 0.257 237 G C 1.195 176.122 174.900 0.045 0.000 1.253 237 G CA 0.421 45.558 45.100 0.063 0.000 0.918 237 G HN 0.248 nan 8.290 nan 0.000 0.597 238 A N -0.548 122.295 122.820 0.038 0.000 2.218 238 A HA 0.334 4.654 4.320 -0.001 0.000 0.209 238 A C 1.342 178.937 177.584 0.018 0.000 1.168 238 A CA 0.916 52.968 52.037 0.025 0.000 0.804 238 A CB -0.130 18.881 19.000 0.019 0.000 0.834 238 A HN 0.789 nan 8.150 nan 0.000 0.482 239 R N -1.813 118.704 120.500 0.027 0.000 2.846 239 R HA 0.634 4.973 4.340 -0.001 0.000 0.263 239 R C -0.817 175.511 176.300 0.048 0.000 1.080 239 R CA -1.113 54.999 56.100 0.020 0.000 0.961 239 R CB 0.767 31.072 30.300 0.008 0.000 1.231 239 R HN 0.046 nan 8.270 nan 0.000 0.465 240 R N 0.551 121.076 120.500 0.042 0.000 2.694 240 R HA 0.305 4.645 4.340 -0.001 0.000 0.268 240 R C -0.508 175.948 176.300 0.260 0.000 1.061 240 R CA 0.359 56.519 56.100 0.099 0.000 1.133 240 R CB 0.789 31.029 30.300 -0.100 0.000 1.020 240 R HN 0.592 nan 8.270 nan 0.000 0.475 241 S N 0.760 116.570 115.700 0.183 0.000 2.607 241 S HA 0.572 5.041 4.470 -0.001 0.000 0.273 241 S C -0.977 173.487 174.600 -0.228 0.000 1.148 241 S CA -0.749 57.483 58.200 0.054 0.000 0.833 241 S CB 1.704 64.939 63.200 0.058 0.000 1.130 241 S HN 0.391 nan 8.310 nan 0.000 0.470 242 I N 1.880 122.213 120.570 -0.395 0.000 2.534 242 I HA 0.386 4.556 4.170 -0.001 0.000 0.288 242 I C -1.667 174.357 176.117 -0.155 0.000 1.077 242 I CA -0.687 60.396 61.300 -0.361 0.000 1.051 242 I CB 1.674 39.325 38.000 -0.581 0.000 1.234 242 I HN 0.279 nan 8.210 nan 0.000 0.425 243 L N 5.317 126.489 121.223 -0.085 0.000 2.331 243 L HA 0.505 4.844 4.340 -0.001 0.000 0.275 243 L C -0.171 176.669 176.870 -0.050 0.000 1.022 243 L CA -0.188 54.637 54.840 -0.026 0.000 0.812 243 L CB 1.573 43.603 42.059 -0.048 0.000 1.257 243 L HN 0.559 nan 8.230 nan 0.000 0.435 244 Q N 1.573 121.317 119.800 -0.094 0.000 2.337 244 Q HA 0.559 4.898 4.340 -0.001 0.000 0.266 244 Q C -1.875 173.977 176.000 -0.246 0.000 1.023 244 Q CA -0.510 55.253 55.803 -0.068 0.000 0.829 244 Q CB 1.424 30.150 28.738 -0.021 0.000 1.306 244 Q HN 0.453 nan 8.270 nan 0.000 0.449 245 F N 1.897 121.876 119.950 0.049 0.000 2.449 245 F HA 0.359 4.885 4.527 -0.001 0.000 0.342 245 F C -0.114 175.743 175.800 0.095 0.000 1.127 245 F CA -0.602 57.420 58.000 0.036 0.000 0.975 245 F CB 1.927 40.811 39.000 -0.193 0.000 1.146 245 F HN 0.511 nan 8.300 nan 0.000 0.444 246 E N 3.011 123.380 120.200 0.281 0.000 2.199 246 E HA 0.569 4.919 4.350 -0.001 0.000 0.265 246 E C -1.643 175.139 176.600 0.303 0.000 0.882 246 E CA -0.700 55.847 56.400 0.245 0.000 0.759 246 E CB 1.839 31.639 29.700 0.166 0.000 1.148 246 E HN 0.407 nan 8.360 nan 0.000 0.412 247 V N 6.666 126.728 119.914 0.248 0.000 2.432 247 V HA 0.120 4.239 4.120 -0.001 0.000 0.275 247 V C 1.039 177.245 176.094 0.186 0.000 1.043 247 V CA -0.089 62.353 62.300 0.237 0.000 0.925 247 V CB 1.132 32.986 31.823 0.052 0.000 0.985 247 V HN 0.806 nan 8.190 nan 0.000 0.466 248 L N 3.831 125.225 121.223 0.285 0.000 2.408 248 L HA 0.331 4.670 4.340 -0.001 0.000 0.215 248 L C 0.452 177.523 176.870 0.334 0.000 1.081 248 L CA 0.671 55.673 54.840 0.270 0.000 0.840 248 L CB 0.301 42.542 42.059 0.303 0.000 1.002 248 L HN 0.517 nan 8.230 nan 0.000 0.468 249 W N -0.234 121.198 121.300 0.220 0.000 2.982 249 W HA 0.260 4.920 4.660 -0.001 0.000 0.344 249 W C -1.849 174.946 176.519 0.461 0.000 1.215 249 W CA -0.643 56.841 57.345 0.231 0.000 1.182 249 W CB 1.806 31.276 29.460 0.018 0.000 1.437 249 W HN -0.024 nan 8.180 nan 0.000 0.570 250 Y N 0.684 121.293 120.300 0.515 0.000 2.782 250 Y HA 0.472 5.021 4.550 -0.000 0.000 0.264 250 Y C -0.814 175.260 175.900 0.290 0.000 1.020 250 Y CA -0.967 57.364 58.100 0.384 0.000 1.223 250 Y CB -0.315 38.291 38.460 0.244 0.000 1.137 250 Y HN 0.161 nan 8.280 nan 0.000 0.560 251 T N 0.000 114.688 114.554 0.224 0.000 3.816 251 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 251 T CA 0.000 62.135 62.100 0.058 0.000 1.349 251 T CB 0.000 68.898 68.868 0.050 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658