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 3efy_1_A DATA FIRST_RESID 107 DATA SEQUENCE PSCGVTANAI MKLFLDKDGF SYCFENEQTL SLEQLQERLS CMPECKSFVL DATA SEQUENCE RVNDGALGHA YIVDIPKGEN SCRPAFLYQS DLGEGVTRKL RFEDWMTHKA DATA SEQUENCE LTPILLDDIC NYFSCMSQNK TDLEQIATLF DIDGNVKMLR KENIQYQKHD DATA SEQUENCE NFSFQLFEYD TDNIEKNIEI IKSLCSGAAA LEH 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 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P C 0.000 177.302 177.300 0.004 0.000 1.155 107 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 107 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 108 S N -0.708 114.989 115.700 -0.005 0.000 2.596 108 S HA 0.122 4.592 4.470 0.000 0.000 0.260 108 S C 1.529 176.133 174.600 0.007 0.000 1.336 108 S CA 0.142 58.344 58.200 0.003 0.000 0.993 108 S CB 0.216 63.409 63.200 -0.012 0.000 0.923 108 S HN 0.876 nan 8.310 nan 0.000 0.567 109 C N 0.350 119.674 119.300 0.041 0.000 2.413 109 C HA 0.127 4.587 4.460 0.000 0.000 0.276 109 C C 2.724 177.693 174.990 -0.035 0.000 1.248 109 C CA 0.697 59.752 59.018 0.061 0.000 1.742 109 C CB -2.151 25.692 27.740 0.171 0.000 2.017 109 C HN 0.981 nan 8.230 nan 0.000 0.481 110 G N 0.581 109.334 108.800 -0.079 0.000 2.403 110 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 110 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 110 G C 1.677 176.466 174.900 -0.184 0.000 1.154 110 G CA 1.126 46.117 45.100 -0.181 0.000 0.784 110 G HN 0.483 nan 8.290 nan 0.000 0.538 111 V N 1.050 120.893 119.914 -0.118 0.000 2.343 111 V HA -0.182 3.938 4.120 0.000 0.000 0.247 111 V C 3.155 179.188 176.094 -0.102 0.000 1.051 111 V CA 2.354 64.596 62.300 -0.096 0.000 1.036 111 V CB -0.878 30.907 31.823 -0.064 0.000 0.654 111 V HN 0.368 nan 8.190 nan 0.000 0.451 112 T N 0.410 114.902 114.554 -0.103 0.000 2.684 112 T HA -0.194 4.156 4.350 0.000 0.000 0.267 112 T C 2.079 176.701 174.700 -0.129 0.000 1.036 112 T CA 1.741 63.748 62.100 -0.154 0.000 1.148 112 T CB -0.484 68.314 68.868 -0.117 0.000 0.863 112 T HN 0.576 nan 8.240 nan 0.000 0.436 113 A N 2.504 125.275 122.820 -0.081 0.000 1.883 113 A HA -0.197 4.123 4.320 0.000 0.000 0.217 113 A C 2.236 179.774 177.584 -0.077 0.000 1.186 113 A CA 1.797 53.801 52.037 -0.055 0.000 0.624 113 A CB -0.740 18.210 19.000 -0.084 0.000 0.822 113 A HN 0.414 nan 8.150 nan 0.000 0.444 114 N N 0.417 119.064 118.700 -0.088 0.000 2.166 114 N HA -0.086 4.654 4.740 0.000 0.000 0.186 114 N C 1.795 177.292 175.510 -0.021 0.000 1.019 114 N CA 1.565 54.623 53.050 0.014 0.000 0.856 114 N CB -0.611 37.907 38.487 0.053 0.000 0.993 114 N HN 0.494 nan 8.380 nan 0.000 0.426 115 A N 0.930 123.713 122.820 -0.061 0.000 1.930 115 A HA -0.015 4.305 4.320 0.000 0.000 0.217 115 A C 2.289 179.818 177.584 -0.092 0.000 1.175 115 A CA 0.759 52.750 52.037 -0.077 0.000 0.627 115 A CB -0.571 18.358 19.000 -0.118 0.000 0.815 115 A HN 0.207 nan 8.150 nan 0.000 0.443 116 I N -0.555 119.963 120.570 -0.087 0.000 2.226 116 I HA -0.272 3.898 4.170 0.000 0.000 0.245 116 I C 2.549 178.701 176.117 0.059 0.000 1.100 116 I CA 1.051 62.362 61.300 0.019 0.000 1.374 116 I CB -0.328 37.743 38.000 0.118 0.000 1.057 116 I HN 0.256 nan 8.210 nan 0.000 0.413 117 M N 0.565 120.073 119.600 -0.154 0.000 2.108 117 M HA -0.212 4.268 4.480 0.000 0.000 0.261 117 M C 2.223 178.321 176.300 -0.337 0.000 1.066 117 M CA 1.821 56.867 55.300 -0.422 0.000 1.107 117 M CB -1.127 30.778 32.600 -1.159 0.000 1.356 117 M HN 0.198 nan 8.290 nan 0.000 0.406 118 K N 0.207 120.473 120.400 -0.224 0.000 2.057 118 K HA -0.087 4.234 4.320 0.000 0.000 0.207 118 K C 2.102 178.685 176.600 -0.029 0.000 1.049 118 K CA 1.018 57.278 56.287 -0.046 0.000 0.931 118 K CB -0.319 32.191 32.500 0.015 0.000 0.714 118 K HN 0.291 nan 8.250 nan 0.000 0.440 119 L N -0.247 120.943 121.223 -0.055 0.000 2.042 119 L HA -0.187 4.153 4.340 0.000 0.000 0.210 119 L C 2.244 179.005 176.870 -0.183 0.000 1.076 119 L CA 1.363 56.129 54.840 -0.124 0.000 0.749 119 L CB -0.361 41.588 42.059 -0.184 0.000 0.893 119 L HN 0.100 nan 8.230 nan 0.000 0.432 120 F N -0.669 119.192 119.950 -0.148 0.000 2.206 120 F HA -0.123 4.404 4.527 0.000 0.000 0.298 120 F C 2.058 177.823 175.800 -0.057 0.000 1.090 120 F CA 1.108 59.004 58.000 -0.174 0.000 1.323 120 F CB 0.039 38.862 39.000 -0.294 0.000 1.028 120 F HN -0.064 nan 8.300 nan 0.000 0.492 121 L N -1.867 119.434 121.223 0.129 0.000 2.609 121 L HA 0.153 4.493 4.340 0.000 0.000 0.230 121 L C -0.263 176.777 176.870 0.284 0.000 1.064 121 L CA -0.173 54.773 54.840 0.176 0.000 0.873 121 L CB -0.156 41.974 42.059 0.119 0.000 1.139 121 L HN -0.251 nan 8.230 nan 0.000 0.490 122 D N 2.811 123.329 120.400 0.196 0.000 2.424 122 D HA 0.283 4.923 4.640 0.000 0.000 0.244 122 D C 0.001 176.392 176.300 0.152 0.000 1.134 122 D CA 0.523 54.633 54.000 0.184 0.000 0.881 122 D CB 0.845 41.687 40.800 0.070 0.000 1.191 122 D HN 0.227 nan 8.370 nan 0.000 0.445 123 K N 0.118 120.625 120.400 0.178 0.000 2.556 123 K HA 0.349 4.669 4.320 0.000 0.000 0.289 123 K C -1.344 175.326 176.600 0.116 0.000 1.040 123 K CA -0.950 55.414 56.287 0.128 0.000 0.894 123 K CB 0.789 33.370 32.500 0.134 0.000 1.547 123 K HN -0.092 nan 8.250 nan 0.000 0.417 124 D N 0.485 120.936 120.400 0.086 0.000 2.472 124 D HA 0.182 4.822 4.640 0.000 0.000 0.248 124 D C 1.076 177.437 176.300 0.102 0.000 1.174 124 D CA 2.269 56.313 54.000 0.073 0.000 0.883 124 D CB 0.536 41.369 40.800 0.054 0.000 1.149 124 D HN 0.850 nan 8.370 nan 0.000 0.488 125 G N 2.009 110.865 108.800 0.094 0.000 2.179 125 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 125 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 125 G C 0.075 175.100 174.900 0.207 0.000 0.977 125 G CA 0.167 45.338 45.100 0.119 0.000 0.641 125 G HN 0.486 nan 8.290 nan 0.000 0.533 126 F N 1.560 121.539 119.950 0.049 0.000 2.585 126 F HA 0.665 5.192 4.527 0.001 0.000 0.319 126 F C -0.593 175.243 175.800 0.060 0.000 1.165 126 F CA -0.784 57.254 58.000 0.063 0.000 0.949 126 F CB 2.095 41.145 39.000 0.084 0.000 1.218 126 F HN 0.028 nan 8.300 nan 0.000 0.453 127 S N 5.812 121.049 115.700 -0.771 0.000 2.659 127 S HA 0.255 4.725 4.470 0.000 0.000 0.312 127 S C -1.305 172.771 174.600 -0.873 0.000 1.114 127 S CA -0.483 57.364 58.200 -0.589 0.000 1.063 127 S CB 0.711 63.755 63.200 -0.260 0.000 0.996 127 S HN 0.613 nan 8.310 nan 0.000 0.478 128 Y N 2.694 122.557 120.300 -0.728 0.000 2.610 128 Y HA 0.265 4.816 4.550 0.000 0.000 0.332 128 Y C 0.038 175.833 175.900 -0.176 0.000 1.201 128 Y CA -0.048 57.828 58.100 -0.373 0.000 1.465 128 Y CB 0.358 38.752 38.460 -0.111 0.000 1.283 128 Y HN 0.690 nan 8.280 nan 0.000 0.563 129 C N 9.281 128.145 119.300 -0.727 0.000 2.660 129 C HA 0.174 4.634 4.460 0.000 0.000 0.336 129 C C 1.010 175.662 174.990 -0.564 0.000 1.058 129 C CA -1.238 57.496 59.018 -0.473 0.000 1.368 129 C CB -1.679 25.912 27.740 -0.249 0.000 1.884 129 C HN 1.064 nan 8.230 nan 0.000 0.454 130 F N 3.904 123.478 119.950 -0.627 0.000 2.063 130 F HA -0.167 4.361 4.527 0.000 0.000 0.298 130 F C 1.989 177.703 175.800 -0.143 0.000 1.105 130 F CA 2.352 60.168 58.000 -0.306 0.000 1.215 130 F CB 0.149 39.156 39.000 0.013 0.000 0.972 130 F HN 0.672 nan 8.300 nan 0.000 0.483 131 E N 0.077 120.096 120.200 -0.300 0.000 2.204 131 E HA -0.170 4.180 4.350 0.000 0.000 0.195 131 E C 1.467 177.890 176.600 -0.294 0.000 0.990 131 E CA 1.070 57.256 56.400 -0.357 0.000 0.821 131 E CB -0.483 29.151 29.700 -0.110 0.000 0.750 131 E HN 0.556 nan 8.360 nan 0.000 0.477 132 N N 0.681 119.242 118.700 -0.231 0.000 2.236 132 N HA -0.003 4.738 4.740 0.000 0.000 0.196 132 N C 0.202 175.651 175.510 -0.101 0.000 1.114 132 N CA 0.177 53.141 53.050 -0.144 0.000 0.859 132 N CB 0.570 38.996 38.487 -0.103 0.000 0.982 132 N HN 0.105 nan 8.380 nan 0.000 0.493 133 E N 1.162 121.290 120.200 -0.120 0.000 2.374 133 E HA 0.117 4.468 4.350 0.000 0.000 0.260 133 E C 0.523 177.118 176.600 -0.008 0.000 1.101 133 E CA -0.223 56.198 56.400 0.035 0.000 0.907 133 E CB 0.854 30.696 29.700 0.238 0.000 1.014 133 E HN 0.069 nan 8.360 nan 0.000 0.427 134 Q N 0.909 120.716 119.800 0.011 0.000 2.364 134 Q HA 0.147 4.487 4.340 0.000 0.000 0.267 134 Q C 0.164 176.151 176.000 -0.021 0.000 0.999 134 Q CA 0.222 56.006 55.803 -0.031 0.000 0.886 134 Q CB 0.469 29.172 28.738 -0.059 0.000 1.243 134 Q HN 0.600 nan 8.270 nan 0.000 0.415 135 T N -0.953 113.590 114.554 -0.018 0.000 2.885 135 T HA 0.720 5.070 4.350 0.000 0.000 0.285 135 T C -0.449 174.269 174.700 0.031 0.000 1.019 135 T CA -0.863 61.247 62.100 0.018 0.000 1.010 135 T CB 1.009 69.877 68.868 -0.000 0.000 1.022 135 T HN 0.214 nan 8.240 nan 0.000 0.466 136 L N 2.595 123.871 121.223 0.089 0.000 2.334 136 L HA 0.642 4.982 4.340 0.000 0.000 0.276 136 L C 0.864 177.847 176.870 0.187 0.000 1.014 136 L CA -0.576 54.324 54.840 0.101 0.000 0.815 136 L CB 2.049 44.157 42.059 0.081 0.000 1.268 136 L HN 1.036 nan 8.230 nan 0.000 0.428 137 S N 1.166 116.946 115.700 0.133 0.000 2.624 137 S HA 0.237 4.707 4.470 0.000 0.000 0.263 137 S C 1.007 175.745 174.600 0.231 0.000 1.287 137 S CA -0.510 57.790 58.200 0.167 0.000 0.990 137 S CB 0.592 63.845 63.200 0.088 0.000 0.950 137 S HN 0.575 nan 8.310 nan 0.000 0.561 138 L N 0.993 122.380 121.223 0.273 0.000 2.042 138 L HA -0.068 4.272 4.340 0.000 0.000 0.210 138 L C 2.609 179.491 176.870 0.020 0.000 1.076 138 L CA 2.357 57.303 54.840 0.178 0.000 0.749 138 L CB -1.260 40.911 42.059 0.188 0.000 0.893 138 L HN 1.029 nan 8.230 nan 0.000 0.432 139 E N -1.076 119.150 120.200 0.045 0.000 2.077 139 E HA -0.314 4.036 4.350 0.000 0.000 0.193 139 E C 2.162 178.747 176.600 -0.025 0.000 0.989 139 E CA 1.515 57.920 56.400 0.008 0.000 0.800 139 E CB -0.215 29.496 29.700 0.019 0.000 0.746 139 E HN 0.711 nan 8.360 nan 0.000 0.452 140 Q N 0.093 119.882 119.800 -0.018 0.000 2.061 140 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 140 Q C 2.425 178.368 176.000 -0.095 0.000 0.984 140 Q CA 1.552 57.329 55.803 -0.042 0.000 0.846 140 Q CB -0.119 28.608 28.738 -0.018 0.000 0.902 140 Q HN 0.343 nan 8.270 nan 0.000 0.421 141 L N 0.785 121.919 121.223 -0.149 0.000 2.046 141 L HA -0.230 4.110 4.340 0.000 0.000 0.208 141 L C 2.052 178.789 176.870 -0.221 0.000 1.077 141 L CA 1.853 56.527 54.840 -0.277 0.000 0.747 141 L CB -0.396 41.280 42.059 -0.639 0.000 0.896 141 L HN 0.243 nan 8.230 nan 0.000 0.432 142 Q N -0.743 118.959 119.800 -0.164 0.000 2.124 142 Q HA -0.201 4.140 4.340 0.000 0.000 0.202 142 Q C 2.074 178.018 176.000 -0.094 0.000 0.977 142 Q CA 1.698 57.435 55.803 -0.110 0.000 0.850 142 Q CB -0.180 28.519 28.738 -0.065 0.000 0.901 142 Q HN 0.560 nan 8.270 nan 0.000 0.429 143 E N 0.428 120.577 120.200 -0.085 0.000 2.051 143 E HA -0.143 4.207 4.350 0.000 0.000 0.192 143 E C 2.026 178.568 176.600 -0.096 0.000 0.991 143 E CA 0.786 57.141 56.400 -0.075 0.000 0.799 143 E CB -0.078 29.587 29.700 -0.058 0.000 0.748 143 E HN 0.246 nan 8.360 nan 0.000 0.449 144 R N 0.564 120.988 120.500 -0.126 0.000 2.081 144 R HA -0.039 4.302 4.340 0.000 0.000 0.235 144 R C 2.587 178.773 176.300 -0.189 0.000 1.131 144 R CA 0.632 56.635 56.100 -0.161 0.000 0.960 144 R CB -0.794 29.390 30.300 -0.193 0.000 0.856 144 R HN 0.252 nan 8.270 nan 0.000 0.436 145 L N 0.361 121.477 121.223 -0.179 0.000 2.141 145 L HA -0.094 4.246 4.340 0.000 0.000 0.209 145 L C 2.274 179.072 176.870 -0.121 0.000 1.094 145 L CA 0.924 55.663 54.840 -0.169 0.000 0.763 145 L CB -0.334 41.639 42.059 -0.143 0.000 0.908 145 L HN 0.084 nan 8.230 nan 0.000 0.437 146 S N -0.422 115.220 115.700 -0.097 0.000 2.419 146 S HA -0.167 4.303 4.470 0.000 0.000 0.233 146 S C 1.590 176.152 174.600 -0.063 0.000 1.016 146 S CA 1.436 59.595 58.200 -0.068 0.000 0.974 146 S CB -0.303 62.863 63.200 -0.056 0.000 0.786 146 S HN 0.731 nan 8.310 nan 0.000 0.492 147 C N 0.066 119.320 119.300 -0.077 0.000 2.863 147 C HA 0.601 5.062 4.460 0.000 0.000 0.284 147 C C 0.439 175.385 174.990 -0.073 0.000 1.426 147 C CA -1.108 57.873 59.018 -0.061 0.000 1.782 147 C CB -1.855 25.855 27.740 -0.050 0.000 2.554 147 C HN 0.461 nan 8.230 nan 0.000 0.566 148 M N 3.314 122.846 119.600 -0.114 0.000 2.268 148 M HA 0.325 4.805 4.480 0.000 0.000 0.349 148 M C -2.316 173.977 176.300 -0.012 0.000 1.485 148 M CA -0.912 54.293 55.300 -0.158 0.000 1.094 148 M CB 0.546 32.982 32.600 -0.274 0.000 1.843 148 M HN 0.036 nan 8.290 nan 0.000 0.460 149 P HA -0.004 nan 4.420 nan 0.000 0.265 149 P C -0.570 176.825 177.300 0.158 0.000 1.193 149 P CA 0.312 63.493 63.100 0.136 0.000 0.765 149 P CB 0.479 32.292 31.700 0.189 0.000 0.823 150 E N 1.307 121.559 120.200 0.088 0.000 2.285 150 E HA -0.109 4.241 4.350 0.000 0.000 0.194 150 E C 1.187 177.824 176.600 0.062 0.000 0.997 150 E CA 1.001 57.444 56.400 0.073 0.000 0.845 150 E CB -0.195 29.530 29.700 0.042 0.000 0.782 150 E HN 0.586 nan 8.360 nan 0.000 0.491 151 C N 0.417 119.745 119.300 0.047 0.000 2.613 151 C HA 0.317 4.778 4.460 0.000 0.000 0.273 151 C C 0.632 175.605 174.990 -0.028 0.000 1.304 151 C CA -0.777 58.248 59.018 0.011 0.000 1.702 151 C CB -1.068 26.676 27.740 0.007 0.000 1.792 151 C HN -0.051 nan 8.230 nan 0.000 0.588 152 K N 1.280 121.667 120.400 -0.022 0.000 2.395 152 K HA 0.597 4.918 4.320 0.000 0.000 0.247 152 K C -0.484 175.952 176.600 -0.273 0.000 0.973 152 K CA -0.078 56.083 56.287 -0.210 0.000 0.828 152 K CB 2.253 34.573 32.500 -0.300 0.000 1.272 152 K HN 0.358 nan 8.250 nan 0.000 0.439 153 S N 0.699 116.060 115.700 -0.565 0.000 2.549 153 S HA 0.726 5.196 4.470 0.000 0.000 0.297 153 S C -0.759 173.353 174.600 -0.814 0.000 1.115 153 S CA -0.744 57.112 58.200 -0.572 0.000 1.059 153 S CB 0.471 63.170 63.200 -0.835 0.000 1.046 153 S HN 0.393 nan 8.310 nan 0.000 0.506 154 F N 0.046 119.994 119.950 -0.003 0.000 2.599 154 F HA 0.671 5.198 4.527 0.000 0.000 0.311 154 F C -0.357 175.652 175.800 0.348 0.000 1.076 154 F CA -1.073 57.049 58.000 0.202 0.000 0.937 154 F CB 2.161 41.227 39.000 0.110 0.000 1.282 154 F HN 0.571 nan 8.300 nan 0.000 0.460 155 V N 3.931 124.131 119.914 0.476 0.000 2.555 155 V HA 0.715 4.835 4.120 0.000 0.000 0.302 155 V C -1.720 174.510 176.094 0.227 0.000 1.038 155 V CA -0.703 61.683 62.300 0.144 0.000 0.887 155 V CB 1.841 33.491 31.823 -0.288 0.000 0.991 155 V HN 0.633 nan 8.190 nan 0.000 0.434 156 L N 7.127 128.451 121.223 0.168 0.000 2.319 156 L HA 0.624 4.965 4.340 0.000 0.000 0.281 156 L C -0.184 176.806 176.870 0.201 0.000 1.005 156 L CA -0.174 54.791 54.840 0.209 0.000 0.828 156 L CB 1.384 43.553 42.059 0.184 0.000 1.227 156 L HN 0.756 nan 8.230 nan 0.000 0.415 157 R N 4.440 125.083 120.500 0.239 0.000 2.221 157 R HA 0.612 4.952 4.340 0.000 0.000 0.327 157 R C -1.518 174.866 176.300 0.141 0.000 1.033 157 R CA -0.503 55.701 56.100 0.173 0.000 0.887 157 R CB 0.995 31.435 30.300 0.233 0.000 1.057 157 R HN 0.561 nan 8.270 nan 0.000 0.455 158 V N 5.076 124.946 119.914 -0.072 0.000 2.370 158 V HA 0.230 4.350 4.120 0.000 0.000 0.283 158 V C 0.103 175.946 176.094 -0.418 0.000 1.023 158 V CA -0.743 61.380 62.300 -0.295 0.000 0.857 158 V CB 1.432 32.927 31.823 -0.546 0.000 0.985 158 V HN 0.787 nan 8.190 nan 0.000 0.443 159 N N 3.307 121.804 118.700 -0.337 0.000 2.609 159 N HA 0.169 4.909 4.740 0.000 0.000 0.234 159 N C -1.245 174.101 175.510 -0.273 0.000 1.001 159 N CA -0.347 52.561 53.050 -0.237 0.000 0.926 159 N CB 0.759 39.187 38.487 -0.097 0.000 1.130 159 N HN 0.697 nan 8.380 nan 0.000 0.510 160 D N 2.780 123.049 120.400 -0.218 0.000 2.456 160 D HA 0.199 4.839 4.640 0.000 0.000 0.219 160 D C 1.178 177.322 176.300 -0.259 0.000 1.126 160 D CA -0.393 53.453 54.000 -0.256 0.000 0.890 160 D CB 0.971 41.889 40.800 0.197 0.000 1.025 160 D HN 0.699 nan 8.370 nan 0.000 0.511 161 G N 2.759 111.325 108.800 -0.391 0.000 2.402 161 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 161 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 161 G C 1.358 176.142 174.900 -0.193 0.000 1.162 161 G CA 0.850 45.804 45.100 -0.244 0.000 0.777 161 G HN 0.561 nan 8.290 nan 0.000 0.539 162 A N 0.352 123.018 122.820 -0.257 0.000 1.873 162 A HA 0.132 4.453 4.320 0.000 0.000 0.215 162 A C 2.290 179.858 177.584 -0.026 0.000 1.186 162 A CA 1.442 53.420 52.037 -0.098 0.000 0.616 162 A CB -0.427 18.545 19.000 -0.046 0.000 0.823 162 A HN 0.370 nan 8.150 nan 0.000 0.442 163 L N -0.594 120.624 121.223 -0.009 0.000 2.291 163 L HA 0.192 4.532 4.340 0.000 0.000 0.214 163 L C 1.424 178.291 176.870 -0.004 0.000 1.120 163 L CA 1.431 56.284 54.840 0.022 0.000 0.799 163 L CB -0.642 41.450 42.059 0.055 0.000 0.925 163 L HN 0.744 nan 8.230 nan 0.000 0.446 164 G N -0.335 108.463 108.800 -0.005 0.000 2.324 164 G HA2 -0.308 3.652 3.960 0.000 0.000 0.292 164 G HA3 -0.308 3.652 3.960 0.000 0.000 0.292 164 G C -0.234 174.720 174.900 0.090 0.000 1.079 164 G CA 0.612 45.715 45.100 0.005 0.000 1.026 164 G HN 0.674 nan 8.290 nan 0.000 0.506 165 H N -0.784 118.265 119.070 -0.035 0.000 3.079 165 H HA 0.759 5.315 4.556 0.000 0.000 0.356 165 H C -0.419 174.953 175.328 0.073 0.000 1.221 165 H CA 0.409 56.466 56.048 0.016 0.000 1.185 165 H CB 1.462 31.209 29.762 -0.024 0.000 1.882 165 H HN 0.957 nan 8.280 nan 0.000 0.543 166 A N 3.136 125.779 122.820 -0.296 0.000 2.380 166 A HA 0.795 5.115 4.320 0.000 0.000 0.315 166 A C -1.726 175.647 177.584 -0.351 0.000 1.101 166 A CA -0.337 51.487 52.037 -0.354 0.000 0.771 166 A CB 1.066 19.928 19.000 -0.230 0.000 1.287 166 A HN 0.772 nan 8.150 nan 0.000 0.436 167 Y N -0.960 119.230 120.300 -0.182 0.000 2.779 167 Y HA 0.706 5.256 4.550 0.000 0.000 0.340 167 Y C -1.382 174.573 175.900 0.091 0.000 1.252 167 Y CA -1.604 56.461 58.100 -0.059 0.000 1.072 167 Y CB 0.679 39.115 38.460 -0.041 0.000 1.343 167 Y HN 0.420 nan 8.280 nan 0.000 0.450 168 I N 2.453 123.214 120.570 0.318 0.000 2.474 168 I HA 0.541 4.711 4.170 0.000 0.000 0.294 168 I C -0.802 175.427 176.117 0.186 0.000 1.005 168 I CA -1.174 60.256 61.300 0.216 0.000 1.113 168 I CB 1.649 39.799 38.000 0.250 0.000 1.289 168 I HN 0.555 nan 8.210 nan 0.000 0.436 169 V N 4.728 124.733 119.914 0.151 0.000 2.409 169 V HA 0.301 4.421 4.120 0.000 0.000 0.291 169 V C -0.393 175.718 176.094 0.028 0.000 1.020 169 V CA -0.621 61.735 62.300 0.093 0.000 0.848 169 V CB 1.944 33.893 31.823 0.211 0.000 0.990 169 V HN 0.665 nan 8.190 nan 0.000 0.430 170 D N 5.018 125.394 120.400 -0.041 0.000 2.280 170 D HA 0.436 5.076 4.640 0.000 0.000 0.236 170 D C -0.509 175.940 176.300 0.248 0.000 1.082 170 D CA -0.260 53.785 54.000 0.075 0.000 0.834 170 D CB 1.273 42.133 40.800 0.100 0.000 1.100 170 D HN 0.458 nan 8.370 nan 0.000 0.486 171 I N 5.875 126.631 120.570 0.310 0.000 2.460 171 I HA 0.263 4.433 4.170 0.000 0.000 0.277 171 I C -2.148 174.158 176.117 0.314 0.000 1.057 171 I CA -1.963 59.507 61.300 0.283 0.000 1.179 171 I CB 1.511 39.654 38.000 0.239 0.000 1.329 171 I HN 0.134 nan 8.210 nan 0.000 0.478 172 P HA 0.098 nan 4.420 nan 0.000 0.273 172 P C -0.545 176.836 177.300 0.135 0.000 1.250 172 P CA -0.534 62.706 63.100 0.234 0.000 0.793 172 P CB 0.506 32.384 31.700 0.297 0.000 1.011 173 K N 0.675 121.109 120.400 0.056 0.000 2.530 173 K HA 0.368 4.688 4.320 0.000 0.000 0.280 173 K C 0.588 177.231 176.600 0.072 0.000 1.004 173 K CA 0.836 57.150 56.287 0.044 0.000 1.071 173 K CB -0.581 31.923 32.500 0.007 0.000 0.876 173 K HN 0.761 nan 8.250 nan 0.000 0.487 174 G N 2.035 110.874 108.800 0.066 0.000 2.338 174 G HA2 0.065 4.025 3.960 0.000 0.000 0.295 174 G HA3 0.065 4.025 3.960 0.000 0.000 0.295 174 G C -1.570 173.355 174.900 0.042 0.000 1.461 174 G CA -0.997 44.136 45.100 0.054 0.000 0.817 174 G HN 0.521 nan 8.290 nan 0.000 0.556 175 E N -0.375 119.842 120.200 0.028 0.000 2.398 175 E HA 0.116 4.466 4.350 0.000 0.000 0.263 175 E C 0.799 177.406 176.600 0.011 0.000 1.046 175 E CA -0.076 56.335 56.400 0.018 0.000 0.908 175 E CB 1.154 30.861 29.700 0.011 0.000 0.963 175 E HN 0.529 nan 8.360 nan 0.000 0.431 176 N N 0.281 118.984 118.700 0.006 0.000 2.515 176 N HA -0.048 4.692 4.740 0.000 0.000 0.185 176 N C -0.458 175.044 175.510 -0.013 0.000 1.109 176 N CA -0.006 53.040 53.050 -0.005 0.000 0.903 176 N CB 0.349 38.829 38.487 -0.011 0.000 0.969 176 N HN 0.137 nan 8.380 nan 0.000 0.450 177 S N 0.616 116.310 115.700 -0.010 0.000 2.422 177 S HA 0.114 4.584 4.470 0.000 0.000 0.283 177 S C 0.475 175.065 174.600 -0.017 0.000 1.163 177 S CA -0.423 57.768 58.200 -0.014 0.000 1.054 177 S CB 0.493 63.687 63.200 -0.011 0.000 0.967 177 S HN 0.333 nan 8.310 nan 0.000 0.499 178 C N 2.801 122.086 119.300 -0.025 0.000 4.028 178 C HA -0.145 4.315 4.460 0.000 0.000 0.300 178 C C 1.006 175.976 174.990 -0.034 0.000 1.399 178 C CA 0.176 59.175 59.018 -0.033 0.000 2.051 178 C CB -2.257 25.464 27.740 -0.032 0.000 1.318 178 C HN 0.874 nan 8.230 nan 0.000 0.696 179 R N 1.522 122.004 120.500 -0.029 0.000 2.522 179 R HA 0.253 4.593 4.340 0.000 0.000 0.284 179 R C -1.895 174.379 176.300 -0.043 0.000 1.032 179 R CA -0.455 55.633 56.100 -0.020 0.000 1.049 179 R CB 0.602 30.898 30.300 -0.007 0.000 0.956 179 R HN 0.271 nan 8.270 nan 0.000 0.422 180 P HA 0.244 nan 4.420 nan 0.000 0.276 180 P C -1.478 175.748 177.300 -0.122 0.000 1.244 180 P CA -0.317 62.708 63.100 -0.126 0.000 0.801 180 P CB 1.625 33.242 31.700 -0.138 0.000 1.006 181 A N 0.764 123.427 122.820 -0.262 0.000 2.593 181 A HA 0.822 5.142 4.320 0.000 0.000 0.290 181 A C -1.720 175.590 177.584 -0.457 0.000 1.126 181 A CA -0.455 51.478 52.037 -0.173 0.000 0.695 181 A CB 0.899 19.859 19.000 -0.067 0.000 1.290 181 A HN 0.341 nan 8.150 nan 0.000 0.414 182 F N -0.527 119.384 119.950 -0.064 0.000 2.563 182 F HA 0.681 5.209 4.527 0.000 0.000 0.316 182 F C -0.284 175.318 175.800 -0.331 0.000 1.076 182 F CA -0.538 57.376 58.000 -0.144 0.000 0.921 182 F CB 2.254 41.207 39.000 -0.078 0.000 1.209 182 F HN 0.518 nan 8.300 nan 0.000 0.462 183 L N 3.256 124.465 121.223 -0.023 0.000 2.333 183 L HA 0.597 4.937 4.340 0.000 0.000 0.280 183 L C -1.692 175.359 176.870 0.301 0.000 1.004 183 L CA -0.545 54.316 54.840 0.035 0.000 0.820 183 L CB 0.878 43.016 42.059 0.132 0.000 1.247 183 L HN 0.477 nan 8.230 nan 0.000 0.416 184 Y N 3.018 123.606 120.300 0.481 0.000 2.409 184 Y HA 0.684 5.234 4.550 0.000 0.000 0.343 184 Y C -0.329 175.772 175.900 0.334 0.000 0.973 184 Y CA -1.021 57.393 58.100 0.523 0.000 1.064 184 Y CB 1.776 40.540 38.460 0.508 0.000 1.207 184 Y HN 0.590 nan 8.280 nan 0.000 0.452 185 Q N 0.082 120.103 119.800 0.369 0.000 2.633 185 Q HA 0.790 5.130 4.340 0.000 0.000 0.289 185 Q C -1.541 174.610 176.000 0.252 0.000 0.940 185 Q CA -1.106 54.804 55.803 0.179 0.000 0.785 185 Q CB 2.161 30.866 28.738 -0.055 0.000 1.467 185 Q HN 0.610 nan 8.270 nan 0.000 0.401 186 S N 0.047 115.894 115.700 0.244 0.000 2.704 186 S HA 0.830 5.301 4.470 0.000 0.000 0.296 186 S C -1.359 173.356 174.600 0.192 0.000 1.138 186 S CA -0.538 57.793 58.200 0.218 0.000 0.875 186 S CB 2.315 65.651 63.200 0.227 0.000 1.151 186 S HN 0.734 nan 8.310 nan 0.000 0.500 187 D N -0.199 120.266 120.400 0.107 0.000 2.937 187 D HA 0.287 4.927 4.640 0.000 0.000 0.215 187 D C 0.128 176.437 176.300 0.016 0.000 1.274 187 D CA -0.461 53.560 54.000 0.036 0.000 0.869 187 D CB 1.750 42.473 40.800 -0.128 0.000 1.675 187 D HN 0.543 nan 8.370 nan 0.000 0.538 188 L N 2.068 123.297 121.223 0.010 0.000 2.492 188 L HA 0.212 4.552 4.340 0.000 0.000 0.223 188 L C 1.603 178.465 176.870 -0.014 0.000 1.132 188 L CA 0.829 55.672 54.840 0.005 0.000 0.850 188 L CB -0.052 42.012 42.059 0.009 0.000 0.966 188 L HN 0.801 nan 8.230 nan 0.000 0.454 189 G N 0.444 109.218 108.800 -0.043 0.000 2.137 189 G HA2 -0.267 3.693 3.960 0.000 0.000 0.237 189 G HA3 -0.267 3.693 3.960 0.000 0.000 0.237 189 G C 0.543 175.418 174.900 -0.042 0.000 1.002 189 G CA 0.363 45.432 45.100 -0.051 0.000 0.702 189 G HN 0.485 nan 8.290 nan 0.000 0.515 190 E N -0.460 119.717 120.200 -0.039 0.000 2.442 190 E HA 0.307 4.658 4.350 0.000 0.000 0.195 190 E C 1.971 178.549 176.600 -0.036 0.000 1.030 190 E CA 0.522 56.905 56.400 -0.029 0.000 0.869 190 E CB 0.345 30.034 29.700 -0.020 0.000 0.857 190 E HN 0.588 nan 8.360 nan 0.000 0.505 191 G N -0.009 108.757 108.800 -0.055 0.000 3.341 191 G HA2 0.154 4.114 3.960 0.000 0.000 0.177 191 G HA3 0.154 4.114 3.960 0.000 0.000 0.177 191 G C 1.007 175.866 174.900 -0.068 0.000 1.236 191 G CA -0.355 44.710 45.100 -0.058 0.000 0.888 191 G HN -0.036 nan 8.290 nan 0.000 0.644 192 V N 1.261 121.125 119.914 -0.084 0.000 2.307 192 V HA 0.005 4.125 4.120 0.000 0.000 0.245 192 V C 1.818 177.853 176.094 -0.097 0.000 1.045 192 V CA 2.032 64.286 62.300 -0.076 0.000 1.024 192 V CB -1.037 30.743 31.823 -0.071 0.000 0.651 192 V HN 0.747 nan 8.190 nan 0.000 0.449 193 T N 0.309 114.762 114.554 -0.168 0.000 2.918 193 T HA 0.518 4.869 4.350 0.000 0.000 0.283 193 T C 0.017 174.635 174.700 -0.137 0.000 1.001 193 T CA -0.809 61.187 62.100 -0.174 0.000 1.041 193 T CB 1.387 70.062 68.868 -0.321 0.000 1.028 193 T HN 0.580 nan 8.240 nan 0.000 0.511 194 R N 0.842 121.289 120.500 -0.088 0.000 2.583 194 R HA 0.395 4.735 4.340 0.000 0.000 0.268 194 R C 0.039 176.306 176.300 -0.054 0.000 1.101 194 R CA -1.064 55.003 56.100 -0.056 0.000 1.180 194 R CB 0.552 30.838 30.300 -0.023 0.000 1.128 194 R HN 0.682 nan 8.270 nan 0.000 0.568 195 K N 0.876 121.260 120.400 -0.027 0.000 2.484 195 K HA 0.010 4.330 4.320 0.000 0.000 0.280 195 K C -1.157 175.455 176.600 0.019 0.000 1.013 195 K CA 0.035 56.318 56.287 -0.006 0.000 1.029 195 K CB 0.281 32.786 32.500 0.008 0.000 0.902 195 K HN 0.474 nan 8.250 nan 0.000 0.481 196 L N 4.855 126.101 121.223 0.038 0.000 2.528 196 L HA 0.344 4.684 4.340 0.000 0.000 0.267 196 L C -1.086 175.865 176.870 0.134 0.000 0.961 196 L CA -0.282 54.611 54.840 0.089 0.000 0.866 196 L CB 1.536 43.636 42.059 0.068 0.000 1.248 196 L HN 0.619 nan 8.230 nan 0.000 0.404 197 R N 3.263 123.857 120.500 0.156 0.000 2.490 197 R HA 0.176 4.517 4.340 0.000 0.000 0.280 197 R C 0.670 177.140 176.300 0.283 0.000 1.077 197 R CA -0.214 56.001 56.100 0.191 0.000 1.065 197 R CB 0.586 30.979 30.300 0.154 0.000 1.003 197 R HN 0.696 nan 8.270 nan 0.000 0.470 198 F N 2.567 122.608 119.950 0.151 0.000 2.091 198 F HA -0.285 4.243 4.527 0.000 0.000 0.299 198 F C 2.218 178.145 175.800 0.211 0.000 1.103 198 F CA 2.196 60.313 58.000 0.195 0.000 1.228 198 F CB -0.054 39.025 39.000 0.132 0.000 0.984 198 F HN 0.687 nan 8.300 nan 0.000 0.477 199 E N -0.146 120.175 120.200 0.201 0.000 2.097 199 E HA -0.266 4.084 4.350 0.000 0.000 0.196 199 E C 1.836 178.473 176.600 0.060 0.000 1.000 199 E CA 1.861 58.300 56.400 0.066 0.000 0.804 199 E CB -0.229 29.540 29.700 0.115 0.000 0.740 199 E HN 0.447 nan 8.360 nan 0.000 0.454 200 D N 0.072 120.567 120.400 0.158 0.000 2.097 200 D HA -0.179 4.462 4.640 0.000 0.000 0.197 200 D C 1.558 178.034 176.300 0.293 0.000 0.984 200 D CA 0.756 54.901 54.000 0.240 0.000 0.826 200 D CB -0.747 40.160 40.800 0.178 0.000 0.973 200 D HN 0.434 nan 8.370 nan 0.000 0.460 201 W N 1.127 122.462 121.300 0.059 0.000 2.335 201 W HA -0.190 4.470 4.660 0.000 0.000 0.311 201 W C 1.627 178.133 176.519 -0.023 0.000 1.213 201 W CA 0.926 58.298 57.345 0.045 0.000 1.274 201 W CB -0.043 29.453 29.460 0.060 0.000 1.148 201 W HN -0.061 nan 8.180 nan 0.000 0.498 202 M N 0.536 120.043 119.600 -0.155 0.000 2.319 202 M HA -0.088 4.392 4.480 0.000 0.000 0.265 202 M C 1.866 177.992 176.300 -0.290 0.000 1.068 202 M CA 1.939 57.045 55.300 -0.323 0.000 1.118 202 M CB -1.909 30.347 32.600 -0.572 0.000 1.395 202 M HN 0.056 nan 8.290 nan 0.000 0.435 203 T N -3.497 110.901 114.554 -0.261 0.000 3.107 203 T HA 0.111 4.461 4.350 0.000 0.000 0.249 203 T C 0.806 175.069 174.700 -0.730 0.000 1.096 203 T CA 0.343 62.196 62.100 -0.412 0.000 1.012 203 T CB -0.030 68.619 68.868 -0.365 0.000 0.977 203 T HN 0.375 nan 8.240 nan 0.000 0.527 204 H N 0.197 119.145 119.070 -0.204 0.000 5.260 204 H HA 0.487 5.043 4.556 0.000 0.000 0.088 204 H C 1.701 176.830 175.328 -0.332 0.000 1.309 204 H CA -0.456 55.468 56.048 -0.206 0.000 0.380 204 H CB 0.133 29.809 29.762 -0.144 0.000 1.656 204 H HN 0.007 nan 8.280 nan 0.000 0.116 205 K N 0.953 121.120 120.400 -0.388 0.000 2.147 205 K HA -0.023 4.297 4.320 0.000 0.000 0.205 205 K C 1.989 178.193 176.600 -0.661 0.000 1.049 205 K CA 1.076 57.013 56.287 -0.583 0.000 0.936 205 K CB -0.154 31.851 32.500 -0.824 0.000 0.722 205 K HN 0.378 nan 8.250 nan 0.000 0.446 206 A N 0.784 123.070 122.820 -0.890 0.000 2.019 206 A HA -0.097 4.223 4.320 0.000 0.000 0.219 206 A C 1.856 179.444 177.584 0.008 0.000 1.164 206 A CA 1.066 52.855 52.037 -0.414 0.000 0.644 206 A CB -0.425 18.428 19.000 -0.245 0.000 0.805 206 A HN 0.326 nan 8.150 nan 0.000 0.449 207 L N -0.236 120.951 121.223 -0.059 0.000 2.554 207 L HA 0.005 4.345 4.340 0.000 0.000 0.226 207 L C 0.246 177.227 176.870 0.186 0.000 1.137 207 L CA 0.162 55.049 54.840 0.077 0.000 0.863 207 L CB -0.353 41.690 42.059 -0.028 0.000 0.985 207 L HN 0.162 nan 8.230 nan 0.000 0.451 208 T N 2.682 117.281 114.554 0.075 0.000 2.749 208 T HA 0.228 4.578 4.350 0.000 0.000 0.295 208 T C -2.139 172.546 174.700 -0.025 0.000 0.936 208 T CA -1.090 61.035 62.100 0.040 0.000 1.060 208 T CB 1.107 69.948 68.868 -0.045 0.000 0.904 208 T HN 0.002 nan 8.240 nan 0.000 0.500 209 P HA 0.269 nan 4.420 nan 0.000 0.272 209 P C -0.248 176.836 177.300 -0.360 0.000 1.223 209 P CA -0.427 62.285 63.100 -0.648 0.000 0.784 209 P CB 0.603 31.884 31.700 -0.698 0.000 0.923 210 I N -1.202 119.140 120.570 -0.380 0.000 3.217 210 I HA 0.509 4.679 4.170 0.000 0.000 0.308 210 I C -0.514 175.473 176.117 -0.216 0.000 1.091 210 I CA -1.734 59.426 61.300 -0.233 0.000 1.013 210 I CB 1.165 39.053 38.000 -0.186 0.000 1.250 210 I HN 0.057 nan 8.210 nan 0.000 0.496 211 L N 2.277 123.407 121.223 -0.155 0.000 2.276 211 L HA 0.217 4.557 4.340 0.000 0.000 0.286 211 L C 0.963 177.761 176.870 -0.120 0.000 1.061 211 L CA -0.588 54.178 54.840 -0.124 0.000 0.807 211 L CB 1.637 43.639 42.059 -0.095 0.000 1.177 211 L HN 0.671 nan 8.230 nan 0.000 0.429 212 L N 2.404 123.566 121.223 -0.102 0.000 2.081 212 L HA -0.225 4.115 4.340 0.000 0.000 0.212 212 L C 1.811 178.621 176.870 -0.100 0.000 1.080 212 L CA 1.945 56.732 54.840 -0.088 0.000 0.754 212 L CB -0.468 41.559 42.059 -0.054 0.000 0.893 212 L HN 0.639 nan 8.230 nan 0.000 0.433 213 D N -0.383 119.966 120.400 -0.084 0.000 2.178 213 D HA -0.171 4.469 4.640 0.000 0.000 0.201 213 D C 1.769 178.013 176.300 -0.092 0.000 0.980 213 D CA 1.291 55.244 54.000 -0.079 0.000 0.842 213 D CB -0.146 40.619 40.800 -0.059 0.000 0.948 213 D HN 0.455 nan 8.370 nan 0.000 0.472 214 D N -0.011 120.329 120.400 -0.100 0.000 2.123 214 D HA -0.086 4.554 4.640 0.000 0.000 0.200 214 D C 2.110 178.333 176.300 -0.129 0.000 0.976 214 D CA 0.229 54.172 54.000 -0.095 0.000 0.831 214 D CB -0.137 40.604 40.800 -0.097 0.000 0.974 214 D HN 0.202 nan 8.370 nan 0.000 0.469 215 I N 0.338 120.787 120.570 -0.201 0.000 2.353 215 I HA -0.193 3.977 4.170 0.000 0.000 0.248 215 I C 1.995 177.741 176.117 -0.620 0.000 1.119 215 I CA 0.930 62.030 61.300 -0.334 0.000 1.417 215 I CB -0.024 37.791 38.000 -0.308 0.000 1.078 215 I HN -0.034 nan 8.210 nan 0.000 0.421 216 C N 0.779 119.819 119.300 -0.435 0.000 2.425 216 C HA -0.157 4.304 4.460 0.000 0.000 0.277 216 C C 2.698 177.595 174.990 -0.156 0.000 1.280 216 C CA 1.361 60.193 59.018 -0.310 0.000 1.744 216 C CB -1.696 25.977 27.740 -0.112 0.000 1.989 216 C HN 0.642 nan 8.230 nan 0.000 0.491 217 N N -0.122 118.517 118.700 -0.102 0.000 2.120 217 N HA -0.213 4.527 4.740 0.000 0.000 0.188 217 N C 1.836 177.348 175.510 0.002 0.000 1.024 217 N CA 1.674 54.706 53.050 -0.031 0.000 0.852 217 N CB -0.356 38.122 38.487 -0.014 0.000 1.003 217 N HN 0.683 nan 8.380 nan 0.000 0.424 218 Y N 1.087 121.333 120.300 -0.091 0.000 2.128 218 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 218 Y C 1.873 177.887 175.900 0.189 0.000 1.154 218 Y CA 1.728 59.846 58.100 0.030 0.000 1.149 218 Y CB -0.782 37.689 38.460 0.019 0.000 0.976 218 Y HN -0.054 nan 8.280 nan 0.000 0.505 219 F N -0.094 119.736 119.950 -0.200 0.000 2.126 219 F HA -0.214 4.313 4.527 0.000 0.000 0.299 219 F C 3.075 178.749 175.800 -0.210 0.000 1.096 219 F CA 1.525 59.278 58.000 -0.411 0.000 1.255 219 F CB -1.672 37.062 39.000 -0.442 0.000 0.997 219 F HN 0.181 nan 8.300 nan 0.000 0.479 220 S N -0.668 115.070 115.700 0.064 0.000 2.356 220 S HA -0.188 4.282 4.470 0.000 0.000 0.223 220 S C 2.373 177.004 174.600 0.051 0.000 1.032 220 S CA 1.641 59.877 58.200 0.061 0.000 1.005 220 S CB -0.749 62.474 63.200 0.037 0.000 0.867 220 S HN 0.421 nan 8.310 nan 0.000 0.449 221 C N 0.987 120.295 119.300 0.012 0.000 2.432 221 C HA -0.022 4.438 4.460 0.000 0.000 0.277 221 C C 2.664 177.655 174.990 0.003 0.000 1.249 221 C CA 1.357 60.380 59.018 0.008 0.000 1.725 221 C CB -1.242 26.512 27.740 0.023 0.000 2.028 221 C HN 0.725 nan 8.230 nan 0.000 0.477 222 M N 2.436 122.021 119.600 -0.025 0.000 2.159 222 M HA -0.104 4.376 4.480 0.000 0.000 0.263 222 M C 2.344 178.762 176.300 0.196 0.000 1.063 222 M CA 2.257 57.586 55.300 0.048 0.000 1.110 222 M CB -0.582 32.009 32.600 -0.015 0.000 1.374 222 M HN 0.456 nan 8.290 nan 0.000 0.411 223 S N -0.967 114.923 115.700 0.317 0.000 2.447 223 S HA -0.139 4.331 4.470 0.000 0.000 0.233 223 S C 1.601 176.369 174.600 0.281 0.000 1.006 223 S CA 1.033 59.459 58.200 0.376 0.000 0.957 223 S CB -0.635 62.782 63.200 0.362 0.000 0.773 223 S HN 0.749 nan 8.310 nan 0.000 0.507 224 Q N 0.713 120.577 119.800 0.106 0.000 2.220 224 Q HA 0.294 4.635 4.340 0.000 0.000 0.205 224 Q C -0.159 175.695 176.000 -0.243 0.000 0.865 224 Q CA -0.261 55.542 55.803 -0.001 0.000 0.960 224 Q CB 0.051 28.794 28.738 0.008 0.000 1.097 224 Q HN 0.534 nan 8.270 nan 0.000 0.493 225 N N 1.767 120.167 118.700 -0.499 0.000 2.735 225 N HA -0.174 4.566 4.740 0.000 0.000 0.248 225 N C -1.327 173.984 175.510 -0.331 0.000 1.083 225 N CA 0.811 53.390 53.050 -0.784 0.000 0.703 225 N CB -0.610 37.024 38.487 -1.423 0.000 1.005 225 N HN 0.218 nan 8.380 nan 0.000 0.550 226 K N 0.677 120.978 120.400 -0.165 0.000 2.360 226 K HA 0.170 4.490 4.320 0.000 0.000 0.235 226 K C 0.186 176.772 176.600 -0.023 0.000 1.077 226 K CA -0.181 56.059 56.287 -0.079 0.000 1.035 226 K CB 0.200 32.674 32.500 -0.042 0.000 1.623 226 K HN 0.369 nan 8.250 nan 0.000 0.462 227 T N -0.893 113.648 114.554 -0.021 0.000 2.916 227 T HA 0.035 4.385 4.350 0.000 0.000 0.303 227 T C -0.007 174.729 174.700 0.060 0.000 1.025 227 T CA -0.471 61.655 62.100 0.043 0.000 1.142 227 T CB 0.946 69.835 68.868 0.035 0.000 0.947 227 T HN 0.281 nan 8.240 nan 0.000 0.544 228 D N 2.894 123.359 120.400 0.108 0.000 2.421 228 D HA 0.234 4.875 4.640 0.000 0.000 0.254 228 D C 0.941 177.305 176.300 0.107 0.000 1.238 228 D CA -0.729 53.327 54.000 0.093 0.000 0.919 228 D CB 0.739 41.599 40.800 0.100 0.000 1.152 228 D HN 0.555 nan 8.370 nan 0.000 0.552 229 L N 2.251 123.519 121.223 0.075 0.000 2.131 229 L HA -0.089 4.252 4.340 0.000 0.000 0.210 229 L C 2.060 178.968 176.870 0.063 0.000 1.092 229 L CA 0.774 55.655 54.840 0.070 0.000 0.759 229 L CB 0.037 42.124 42.059 0.046 0.000 0.903 229 L HN 0.401 nan 8.230 nan 0.000 0.435 230 E N -0.121 120.110 120.200 0.052 0.000 2.106 230 E HA -0.279 4.071 4.350 0.000 0.000 0.192 230 E C 2.001 178.627 176.600 0.044 0.000 0.984 230 E CA 1.085 57.509 56.400 0.040 0.000 0.806 230 E CB -0.128 29.589 29.700 0.029 0.000 0.750 230 E HN 0.556 nan 8.360 nan 0.000 0.458 231 Q N 0.599 120.439 119.800 0.067 0.000 2.050 231 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 231 Q C 2.299 178.334 176.000 0.059 0.000 0.980 231 Q CA 1.249 57.097 55.803 0.075 0.000 0.840 231 Q CB -0.087 28.737 28.738 0.143 0.000 0.898 231 Q HN 0.246 nan 8.270 nan 0.000 0.424 232 I N 0.614 121.254 120.570 0.117 0.000 2.202 232 I HA -0.244 3.926 4.170 0.000 0.000 0.242 232 I C 2.483 178.680 176.117 0.133 0.000 1.091 232 I CA 0.948 62.340 61.300 0.153 0.000 1.368 232 I CB -0.446 37.655 38.000 0.169 0.000 1.058 232 I HN 0.290 nan 8.210 nan 0.000 0.410 233 A N 0.302 123.170 122.820 0.080 0.000 1.902 233 A HA -0.200 4.120 4.320 0.000 0.000 0.217 233 A C 2.376 179.983 177.584 0.039 0.000 1.181 233 A CA 2.394 54.470 52.037 0.064 0.000 0.623 233 A CB -1.088 17.940 19.000 0.046 0.000 0.818 233 A HN 0.377 nan 8.150 nan 0.000 0.443 234 T N 0.252 114.808 114.554 0.003 0.000 2.788 234 T HA -0.072 4.279 4.350 0.000 0.000 0.268 234 T C 1.749 176.401 174.700 -0.080 0.000 1.044 234 T CA 1.530 63.614 62.100 -0.026 0.000 1.139 234 T CB -0.294 68.552 68.868 -0.036 0.000 0.867 234 T HN 0.377 nan 8.240 nan 0.000 0.454 235 L N -1.207 119.892 121.223 -0.206 0.000 2.127 235 L HA 0.160 4.500 4.340 0.000 0.000 0.203 235 L C 1.765 178.323 176.870 -0.521 0.000 1.080 235 L CA 1.148 55.683 54.840 -0.508 0.000 0.768 235 L CB -0.129 41.325 42.059 -1.008 0.000 0.924 235 L HN 0.231 nan 8.230 nan 0.000 0.444 236 F N -1.559 118.332 119.950 -0.099 0.000 2.712 236 F HA 0.161 4.688 4.527 0.000 0.000 0.297 236 F C 0.747 176.473 175.800 -0.123 0.000 1.114 236 F CA -0.826 57.041 58.000 -0.222 0.000 1.305 236 F CB 0.183 39.001 39.000 -0.304 0.000 1.086 236 F HN -0.108 nan 8.300 nan 0.000 0.599 237 D N 0.808 121.313 120.400 0.175 0.000 2.264 237 D HA 0.152 4.792 4.640 0.000 0.000 0.250 237 D C 1.370 177.853 176.300 0.305 0.000 1.113 237 D CA 0.032 54.137 54.000 0.175 0.000 0.871 237 D CB 1.026 41.886 40.800 0.101 0.000 1.167 237 D HN 0.143 nan 8.370 nan 0.000 0.447 238 I N 2.454 123.223 120.570 0.332 0.000 2.335 238 I HA -0.198 3.972 4.170 0.000 0.000 0.251 238 I C 0.461 176.654 176.117 0.125 0.000 1.129 238 I CA 1.277 62.773 61.300 0.327 0.000 1.402 238 I CB 0.268 38.427 38.000 0.265 0.000 1.069 238 I HN 0.458 nan 8.210 nan 0.000 0.424 239 D N 0.355 120.809 120.400 0.091 0.000 2.369 239 D HA 0.158 4.798 4.640 0.000 0.000 0.211 239 D C 1.341 177.664 176.300 0.039 0.000 1.077 239 D CA 0.850 54.874 54.000 0.040 0.000 0.842 239 D CB 0.505 41.319 40.800 0.022 0.000 0.947 239 D HN 0.423 nan 8.370 nan 0.000 0.509 240 G N 2.231 111.068 108.800 0.062 0.000 2.249 240 G HA2 -0.302 3.658 3.960 0.000 0.000 0.273 240 G HA3 -0.302 3.658 3.960 0.000 0.000 0.273 240 G C 0.176 175.097 174.900 0.034 0.000 1.036 240 G CA 0.040 45.167 45.100 0.046 0.000 0.824 240 G HN 0.255 nan 8.290 nan 0.000 0.504 241 N N -0.028 118.694 118.700 0.037 0.000 2.462 241 N HA 0.382 5.122 4.740 0.000 0.000 0.242 241 N C 1.282 176.807 175.510 0.025 0.000 1.010 241 N CA 0.196 53.261 53.050 0.025 0.000 0.939 241 N CB 1.448 39.948 38.487 0.021 0.000 1.127 241 N HN 0.172 nan 8.380 nan 0.000 0.509 242 V N 4.771 124.699 119.914 0.022 0.000 2.594 242 V HA -0.152 3.968 4.120 0.000 0.000 0.253 242 V C 1.728 177.832 176.094 0.016 0.000 1.069 242 V CA 1.795 64.109 62.300 0.022 0.000 1.082 242 V CB -0.242 31.595 31.823 0.022 0.000 0.680 242 V HN 0.639 nan 8.190 nan 0.000 0.469 243 K N -0.699 119.709 120.400 0.013 0.000 2.362 243 K HA -0.026 4.294 4.320 0.000 0.000 0.200 243 K C 1.746 178.350 176.600 0.006 0.000 1.046 243 K CA 1.002 57.294 56.287 0.009 0.000 0.952 243 K CB -0.145 32.359 32.500 0.007 0.000 0.753 243 K HN 0.385 nan 8.250 nan 0.000 0.466 244 M N 0.685 120.290 119.600 0.008 0.000 2.556 244 M HA 0.100 4.580 4.480 0.000 0.000 0.245 244 M C 0.651 176.949 176.300 -0.003 0.000 1.128 244 M CA 0.585 55.887 55.300 0.004 0.000 1.069 244 M CB -0.386 32.218 32.600 0.007 0.000 1.469 244 M HN 0.038 nan 8.290 nan 0.000 0.494 245 L N 0.583 121.806 121.223 0.000 0.000 2.421 245 L HA 0.278 4.618 4.340 0.000 0.000 0.263 245 L C 0.527 177.392 176.870 -0.007 0.000 1.122 245 L CA -0.329 54.507 54.840 -0.007 0.000 0.804 245 L CB 0.623 42.685 42.059 0.004 0.000 1.150 245 L HN 0.067 nan 8.230 nan 0.000 0.457 246 R N 1.237 121.728 120.500 -0.014 0.000 2.363 246 R HA 0.122 4.463 4.340 0.000 0.000 0.297 246 R C 0.706 177.003 176.300 -0.005 0.000 1.208 246 R CA -0.403 55.691 56.100 -0.010 0.000 1.121 246 R CB 1.196 31.486 30.300 -0.015 0.000 1.124 246 R HN 0.575 nan 8.270 nan 0.000 0.561 247 K N 2.302 122.704 120.400 0.004 0.000 2.152 247 K HA -0.202 4.119 4.320 0.000 0.000 0.206 247 K C 1.298 177.903 176.600 0.009 0.000 1.048 247 K CA 1.654 57.947 56.287 0.010 0.000 0.933 247 K CB 0.199 32.708 32.500 0.015 0.000 0.721 247 K HN 0.432 nan 8.250 nan 0.000 0.447 248 E N 1.335 121.538 120.200 0.004 0.000 2.233 248 E HA -0.241 4.109 4.350 0.000 0.000 0.199 248 E C 0.688 177.290 176.600 0.003 0.000 1.004 248 E CA 1.319 57.721 56.400 0.004 0.000 0.819 248 E CB -0.520 29.181 29.700 0.001 0.000 0.738 248 E HN 0.459 nan 8.360 nan 0.000 0.478 249 N N 0.710 119.409 118.700 -0.002 0.000 2.336 249 N HA 0.169 4.909 4.740 0.000 0.000 0.189 249 N C 0.383 175.892 175.510 -0.002 0.000 1.113 249 N CA -0.002 53.044 53.050 -0.007 0.000 0.858 249 N CB 0.222 38.698 38.487 -0.018 0.000 0.970 249 N HN 0.248 nan 8.380 nan 0.000 0.471 250 I N 1.800 122.376 120.570 0.011 0.000 2.683 250 I HA -0.105 4.065 4.170 0.000 0.000 0.286 250 I C 0.569 176.706 176.117 0.034 0.000 1.175 250 I CA 0.559 61.875 61.300 0.028 0.000 1.429 250 I CB 0.446 38.473 38.000 0.045 0.000 1.371 250 I HN -0.130 nan 8.210 nan 0.000 0.569 251 Q N 7.081 126.897 119.800 0.028 0.000 2.769 251 Q HA 0.170 4.510 4.340 0.000 0.000 0.375 251 Q C -0.876 175.140 176.000 0.026 0.000 0.996 251 Q CA -0.608 55.203 55.803 0.014 0.000 1.042 251 Q CB 0.413 29.137 28.738 -0.023 0.000 1.329 251 Q HN 0.551 nan 8.270 nan 0.000 0.427 252 Y N 3.461 123.730 120.300 -0.051 0.000 2.620 252 Y HA -0.068 4.482 4.550 0.000 0.000 0.330 252 Y C 0.169 176.032 175.900 -0.061 0.000 1.186 252 Y CA 0.259 58.322 58.100 -0.061 0.000 1.467 252 Y CB 0.582 39.015 38.460 -0.044 0.000 1.262 252 Y HN 0.297 nan 8.280 nan 0.000 0.550 253 Q N 4.853 124.221 119.800 -0.720 0.000 2.297 253 Q HA 0.271 4.611 4.340 0.000 0.000 0.268 253 Q C 0.193 175.585 176.000 -1.013 0.000 1.045 253 Q CA -1.013 54.412 55.803 -0.631 0.000 0.861 253 Q CB 1.885 30.430 28.738 -0.322 0.000 1.344 253 Q HN 0.766 nan 8.270 nan 0.000 0.452 254 K N -0.227 119.826 120.400 -0.577 0.000 2.057 254 K HA -0.077 4.243 4.320 0.000 0.000 0.207 254 K C 0.239 176.465 176.600 -0.624 0.000 1.049 254 K CA 1.438 57.420 56.287 -0.509 0.000 0.931 254 K CB 0.318 32.684 32.500 -0.224 0.000 0.714 254 K HN 0.545 nan 8.250 nan 0.000 0.440 255 H N -1.131 117.834 119.070 -0.175 0.000 2.941 255 H HA 0.116 4.672 4.556 0.000 0.000 0.344 255 H C -0.679 174.588 175.328 -0.101 0.000 1.235 255 H CA -0.376 55.618 56.048 -0.089 0.000 1.149 255 H CB 1.718 31.460 29.762 -0.033 0.000 1.885 255 H HN 0.071 nan 8.280 nan 0.000 0.558 256 D N 0.060 120.527 120.400 0.111 0.000 2.772 256 D HA -0.166 4.474 4.640 0.000 0.000 0.233 256 D C 0.706 176.973 176.300 -0.055 0.000 1.143 256 D CA 0.806 54.826 54.000 0.032 0.000 0.700 256 D CB -1.706 39.098 40.800 0.007 0.000 1.076 256 D HN 0.588 nan 8.370 nan 0.000 0.430 257 N N -0.873 117.778 118.700 -0.081 0.000 2.142 257 N HA -0.045 4.695 4.740 0.000 0.000 0.186 257 N C 0.402 175.683 175.510 -0.381 0.000 1.023 257 N CA 0.921 53.821 53.050 -0.250 0.000 0.852 257 N CB 0.064 38.391 38.487 -0.267 0.000 0.998 257 N HN 0.196 nan 8.380 nan 0.000 0.424 258 F N -0.454 119.403 119.950 -0.155 0.000 2.458 258 F HA 0.491 5.019 4.527 0.000 0.000 0.330 258 F C 0.287 175.836 175.800 -0.418 0.000 1.082 258 F CA -0.825 56.941 58.000 -0.391 0.000 0.995 258 F CB 1.863 40.550 39.000 -0.522 0.000 1.170 258 F HN -0.296 nan 8.300 nan 0.000 0.478 259 S N 2.830 118.299 115.700 -0.384 0.000 2.571 259 S HA 0.772 5.243 4.470 0.000 0.000 0.284 259 S C -1.376 172.947 174.600 -0.462 0.000 1.128 259 S CA -0.422 57.613 58.200 -0.275 0.000 0.970 259 S CB 0.391 63.528 63.200 -0.106 0.000 1.039 259 S HN 0.372 nan 8.310 nan 0.000 0.485 260 F N 1.951 121.911 119.950 0.017 0.000 2.561 260 F HA 0.592 5.119 4.527 0.000 0.000 0.321 260 F C 0.310 176.146 175.800 0.059 0.000 1.065 260 F CA -0.656 57.349 58.000 0.008 0.000 0.934 260 F CB 2.053 41.015 39.000 -0.064 0.000 1.215 260 F HN 0.428 nan 8.300 nan 0.000 0.471 261 Q N 2.207 122.209 119.800 0.336 0.000 2.337 261 Q HA 0.634 4.974 4.340 0.000 0.000 0.270 261 Q C -1.799 174.382 176.000 0.301 0.000 1.043 261 Q CA -1.047 54.937 55.803 0.302 0.000 0.794 261 Q CB 3.261 32.300 28.738 0.501 0.000 1.281 261 Q HN 0.491 nan 8.270 nan 0.000 0.446 262 L N 2.921 124.204 121.223 0.101 0.000 2.381 262 L HA 0.652 4.992 4.340 0.000 0.000 0.274 262 L C -1.968 174.925 176.870 0.038 0.000 0.988 262 L CA -0.224 54.694 54.840 0.131 0.000 0.824 262 L CB 1.042 43.106 42.059 0.008 0.000 1.263 262 L HN 0.502 nan 8.230 nan 0.000 0.410 263 F N 2.343 122.450 119.950 0.261 0.000 2.565 263 F HA 0.455 4.982 4.527 0.001 0.000 0.313 263 F C 0.186 176.171 175.800 0.308 0.000 1.091 263 F CA -0.664 57.486 58.000 0.250 0.000 0.915 263 F CB 1.850 40.965 39.000 0.191 0.000 1.208 263 F HN 0.482 nan 8.300 nan 0.000 0.453 264 E N 2.242 122.635 120.200 0.320 0.000 2.373 264 E HA 0.226 4.576 4.350 0.000 0.000 0.267 264 E C -1.526 175.119 176.600 0.076 0.000 1.032 264 E CA -0.212 56.114 56.400 -0.123 0.000 0.889 264 E CB 0.830 30.362 29.700 -0.280 0.000 0.984 264 E HN 0.558 nan 8.360 nan 0.000 0.425 265 Y N 0.892 121.136 120.300 -0.092 0.000 2.605 265 Y HA 0.516 5.067 4.550 0.001 0.000 0.343 265 Y C -1.129 174.768 175.900 -0.004 0.000 1.036 265 Y CA -1.393 56.724 58.100 0.029 0.000 1.065 265 Y CB 1.293 39.870 38.460 0.196 0.000 1.288 265 Y HN 0.202 nan 8.280 nan 0.000 0.481 266 D N 1.111 121.629 120.400 0.197 0.000 2.256 266 D HA 0.129 4.769 4.640 0.000 0.000 0.240 266 D C 0.584 177.027 176.300 0.239 0.000 1.062 266 D CA -0.279 53.774 54.000 0.087 0.000 0.832 266 D CB 2.155 42.989 40.800 0.057 0.000 1.135 266 D HN 0.890 nan 8.370 nan 0.000 0.484 267 T N 1.139 115.790 114.554 0.162 0.000 2.803 267 T HA -0.166 4.184 4.350 0.000 0.000 0.269 267 T C 0.978 175.737 174.700 0.098 0.000 1.052 267 T CA 1.315 63.539 62.100 0.206 0.000 1.136 267 T CB 0.062 69.009 68.868 0.133 0.000 0.864 267 T HN 0.222 nan 8.240 nan 0.000 0.467 268 D N 0.704 121.141 120.400 0.061 0.000 2.178 268 D HA -0.064 4.576 4.640 0.000 0.000 0.201 268 D C 2.103 178.416 176.300 0.021 0.000 0.980 268 D CA 0.663 54.680 54.000 0.029 0.000 0.842 268 D CB -0.442 40.371 40.800 0.022 0.000 0.948 268 D HN 0.540 nan 8.370 nan 0.000 0.472 269 N N 0.194 118.920 118.700 0.045 0.000 2.207 269 N HA -0.109 4.632 4.740 0.000 0.000 0.182 269 N C 1.919 177.405 175.510 -0.042 0.000 1.020 269 N CA 0.258 53.324 53.050 0.026 0.000 0.858 269 N CB 0.119 38.648 38.487 0.071 0.000 0.991 269 N HN 0.042 nan 8.380 nan 0.000 0.427 270 I N 2.198 122.717 120.570 -0.085 0.000 2.286 270 I HA -0.193 3.977 4.170 0.000 0.000 0.248 270 I C 1.850 177.838 176.117 -0.216 0.000 1.115 270 I CA 1.492 62.610 61.300 -0.302 0.000 1.392 270 I CB -0.297 37.313 38.000 -0.649 0.000 1.065 270 I HN 0.140 nan 8.210 nan 0.000 0.418 271 E N 0.400 120.529 120.200 -0.119 0.000 2.051 271 E HA -0.291 4.059 4.350 0.000 0.000 0.192 271 E C 2.189 178.743 176.600 -0.076 0.000 0.991 271 E CA 1.541 57.887 56.400 -0.090 0.000 0.799 271 E CB -0.328 29.343 29.700 -0.047 0.000 0.748 271 E HN 0.494 nan 8.360 nan 0.000 0.449 272 K N 0.861 121.228 120.400 -0.055 0.000 2.026 272 K HA -0.183 4.137 4.320 0.000 0.000 0.208 272 K C 1.719 178.287 176.600 -0.054 0.000 1.048 272 K CA 1.462 57.724 56.287 -0.041 0.000 0.929 272 K CB -0.002 32.485 32.500 -0.021 0.000 0.713 272 K HN 0.004 nan 8.250 nan 0.000 0.439 273 N N 1.032 119.688 118.700 -0.074 0.000 2.244 273 N HA -0.102 4.638 4.740 0.000 0.000 0.183 273 N C 1.868 177.322 175.510 -0.094 0.000 1.016 273 N CA 1.049 54.050 53.050 -0.081 0.000 0.866 273 N CB -0.136 38.293 38.487 -0.096 0.000 0.980 273 N HN 0.306 nan 8.380 nan 0.000 0.430 274 I N 1.214 121.714 120.570 -0.118 0.000 2.286 274 I HA -0.165 4.005 4.170 0.000 0.000 0.245 274 I C 2.005 178.080 176.117 -0.070 0.000 1.104 274 I CA 0.857 62.094 61.300 -0.106 0.000 1.397 274 I CB -0.071 37.852 38.000 -0.129 0.000 1.072 274 I HN -0.017 nan 8.210 nan 0.000 0.417 275 E N 0.928 121.092 120.200 -0.062 0.000 2.085 275 E HA -0.206 4.144 4.350 0.000 0.000 0.194 275 E C 2.251 178.830 176.600 -0.036 0.000 0.994 275 E CA 1.413 57.786 56.400 -0.043 0.000 0.801 275 E CB -0.312 29.366 29.700 -0.036 0.000 0.743 275 E HN 0.531 nan 8.360 nan 0.000 0.453 276 I N 0.806 121.353 120.570 -0.038 0.000 2.179 276 I HA -0.234 3.936 4.170 0.000 0.000 0.242 276 I C 2.618 178.717 176.117 -0.031 0.000 1.088 276 I CA 0.788 62.070 61.300 -0.030 0.000 1.357 276 I CB -0.182 37.802 38.000 -0.028 0.000 1.051 276 I HN 0.038 nan 8.210 nan 0.000 0.409 277 I N 0.764 121.311 120.570 -0.039 0.000 2.286 277 I HA -0.308 3.863 4.170 0.000 0.000 0.248 277 I C 2.431 178.532 176.117 -0.027 0.000 1.115 277 I CA 1.592 62.871 61.300 -0.035 0.000 1.392 277 I CB -0.092 37.881 38.000 -0.045 0.000 1.065 277 I HN 0.179 nan 8.210 nan 0.000 0.418 278 K N -0.294 120.089 120.400 -0.028 0.000 2.057 278 K HA -0.156 4.165 4.320 0.000 0.000 0.206 278 K C 2.290 178.879 176.600 -0.018 0.000 1.050 278 K CA 1.490 57.764 56.287 -0.022 0.000 0.935 278 K CB -0.236 32.249 32.500 -0.025 0.000 0.715 278 K HN 0.234 nan 8.250 nan 0.000 0.439 279 S N 1.317 117.006 115.700 -0.019 0.000 2.356 279 S HA -0.085 4.386 4.470 0.000 0.000 0.223 279 S C 1.976 176.567 174.600 -0.014 0.000 1.032 279 S CA 0.938 59.129 58.200 -0.015 0.000 1.005 279 S CB -0.211 62.980 63.200 -0.015 0.000 0.867 279 S HN 0.180 nan 8.310 nan 0.000 0.449 280 L N 0.724 121.938 121.223 -0.016 0.000 2.046 280 L HA -0.162 4.178 4.340 0.000 0.000 0.208 280 L C 2.811 179.672 176.870 -0.015 0.000 1.077 280 L CA 1.271 56.102 54.840 -0.015 0.000 0.747 280 L CB -0.807 41.242 42.059 -0.017 0.000 0.896 280 L HN 0.458 nan 8.230 nan 0.000 0.432 281 C N -0.379 118.912 119.300 -0.015 0.000 2.413 281 C HA -0.180 4.280 4.460 0.000 0.000 0.277 281 C C 3.304 178.288 174.990 -0.011 0.000 1.265 281 C CA 1.286 60.296 59.018 -0.012 0.000 1.752 281 C CB -0.953 26.782 27.740 -0.009 0.000 1.998 281 C HN 0.723 nan 8.230 nan 0.000 0.489 282 S N 0.573 116.267 115.700 -0.011 0.000 2.419 282 S HA -0.032 4.438 4.470 0.000 0.000 0.233 282 S C 1.649 176.243 174.600 -0.009 0.000 1.016 282 S CA 1.708 59.902 58.200 -0.009 0.000 0.974 282 S CB -0.482 62.713 63.200 -0.009 0.000 0.786 282 S HN 0.637 nan 8.310 nan 0.000 0.492 283 G N -0.377 108.417 108.800 -0.010 0.000 3.277 283 G HA2 0.568 4.528 3.960 0.000 0.000 0.243 283 G HA3 0.568 4.528 3.960 0.000 0.000 0.243 283 G C 1.182 176.072 174.900 -0.016 0.000 1.107 283 G CA 0.255 45.349 45.100 -0.010 0.000 0.771 283 G HN 0.633 nan 8.290 nan 0.000 0.544 284 A N 1.079 123.887 122.820 -0.021 0.000 1.972 284 A HA 0.278 4.598 4.320 0.000 0.000 0.219 284 A C 2.687 180.244 177.584 -0.046 0.000 1.169 284 A CA 1.920 53.938 52.037 -0.030 0.000 0.635 284 A CB -0.416 18.568 19.000 -0.026 0.000 0.810 284 A HN 0.669 nan 8.150 nan 0.000 0.446 285 A N -0.114 122.682 122.820 -0.040 0.000 1.978 285 A HA 0.134 4.454 4.320 0.000 0.000 0.220 285 A C 2.320 179.856 177.584 -0.078 0.000 1.170 285 A CA 1.884 53.890 52.037 -0.052 0.000 0.636 285 A CB -0.763 18.218 19.000 -0.031 0.000 0.810 285 A HN 1.091 nan 8.150 nan 0.000 0.448 286 A N -0.912 121.876 122.820 -0.054 0.000 2.206 286 A HA 0.289 4.609 4.320 0.000 0.000 0.211 286 A C 1.820 179.348 177.584 -0.094 0.000 1.158 286 A CA 0.703 52.715 52.037 -0.042 0.000 0.761 286 A CB -0.401 18.606 19.000 0.011 0.000 0.801 286 A HN 0.463 nan 8.150 nan 0.000 0.473 287 L N -0.769 120.380 121.223 -0.124 0.000 2.509 287 L HA 0.109 4.450 4.340 0.000 0.000 0.222 287 L C 0.298 176.999 176.870 -0.282 0.000 1.123 287 L CA 0.380 55.151 54.840 -0.117 0.000 0.856 287 L CB -0.009 42.017 42.059 -0.056 0.000 0.985 287 L HN 0.351 nan 8.230 nan 0.000 0.456 288 E N -1.044 118.885 120.200 -0.452 0.000 2.256 288 E HA 0.439 4.789 4.350 0.000 0.000 0.267 288 E C -0.950 175.185 176.600 -0.776 0.000 0.892 288 E CA -0.644 55.472 56.400 -0.472 0.000 0.775 288 E CB 1.911 31.491 29.700 -0.201 0.000 1.207 288 E HN 0.078 nan 8.360 nan 0.000 0.420 289 H N 0.000 119.069 119.070 -0.001 0.000 2.539 289 H HA 0.000 4.556 4.556 0.000 0.000 0.296 289 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 289 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 289 H HN 0.000 nan 8.280 nan 0.000 0.496