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 3f74_1_B DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 128 G C 0.000 174.830 174.900 -0.117 0.000 0.946 128 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 129 N N -0.593 118.030 118.700 -0.129 0.000 2.520 129 N HA 0.475 5.218 4.740 0.005 0.000 0.273 129 N C -0.317 175.035 175.510 -0.264 0.000 1.155 129 N CA -0.048 52.892 53.050 -0.182 0.000 0.967 129 N CB 1.890 40.290 38.487 -0.145 0.000 1.092 129 N HN 0.322 nan 8.380 nan 0.000 0.457 130 V N 1.850 121.532 119.914 -0.387 0.000 2.531 130 V HA 0.223 4.346 4.120 0.005 0.000 0.301 130 V C -0.752 175.117 176.094 -0.375 0.000 1.034 130 V CA -0.882 61.135 62.300 -0.472 0.000 0.865 130 V CB 1.988 33.315 31.823 -0.826 0.000 0.995 130 V HN 0.460 nan 8.190 nan 0.000 0.424 131 D N 4.458 124.694 120.400 -0.273 0.000 2.412 131 D HA 0.488 5.131 4.640 0.005 0.000 0.224 131 D C -0.552 175.809 176.300 0.101 0.000 1.093 131 D CA 0.070 53.944 54.000 -0.210 0.000 0.850 131 D CB 1.979 42.535 40.800 -0.408 0.000 1.046 131 D HN 0.415 nan 8.370 nan 0.000 0.507 132 L N 2.625 123.902 121.223 0.091 0.000 2.322 132 L HA 0.511 4.854 4.340 0.005 0.000 0.281 132 L C -1.173 175.723 176.870 0.044 0.000 1.014 132 L CA -0.708 54.171 54.840 0.065 0.000 0.815 132 L CB 1.479 43.521 42.059 -0.028 0.000 1.247 132 L HN 0.020 nan 8.230 nan 0.000 0.421 133 V N 4.964 124.871 119.914 -0.011 0.000 2.417 133 V HA 0.376 4.499 4.120 0.005 0.000 0.291 133 V C -0.462 175.558 176.094 -0.123 0.000 1.024 133 V CA -0.410 61.804 62.300 -0.144 0.000 0.861 133 V CB 1.354 33.060 31.823 -0.195 0.000 0.985 133 V HN 0.462 nan 8.190 nan 0.000 0.436 134 F N 5.287 125.304 119.950 0.112 0.000 2.420 134 F HA 0.518 5.047 4.527 0.004 0.000 0.352 134 F C -0.020 175.935 175.800 0.257 0.000 1.108 134 F CA -0.509 57.607 58.000 0.193 0.000 1.162 134 F CB 1.176 40.269 39.000 0.153 0.000 1.118 134 F HN 0.287 nan 8.300 nan 0.000 0.510 135 L N 7.288 128.781 121.223 0.451 0.000 2.324 135 L HA 0.516 4.859 4.340 0.005 0.000 0.274 135 L C -1.116 176.106 176.870 0.587 0.000 1.012 135 L CA -0.733 54.341 54.840 0.391 0.000 0.859 135 L CB 0.039 42.192 42.059 0.157 0.000 1.224 135 L HN 0.412 nan 8.230 nan 0.000 0.429 136 F N 1.340 121.546 119.950 0.426 0.000 2.495 136 F HA 0.603 5.133 4.527 0.004 0.000 0.327 136 F C -0.020 175.811 175.800 0.051 0.000 1.103 136 F CA -1.102 57.070 58.000 0.287 0.000 0.949 136 F CB 0.802 39.883 39.000 0.134 0.000 1.142 136 F HN 0.386 nan 8.300 nan 0.000 0.457 137 D N 2.303 122.621 120.400 -0.137 0.000 2.425 137 D HA 0.261 4.904 4.640 0.005 0.000 0.247 137 D C 0.591 176.814 176.300 -0.127 0.000 1.147 137 D CA 0.235 53.850 54.000 -0.642 0.000 0.879 137 D CB 1.613 42.282 40.800 -0.217 0.000 1.179 137 D HN 0.907 nan 8.370 nan 0.000 0.456 138 G N 2.025 110.692 108.800 -0.221 0.000 4.144 138 G HA2 0.165 4.128 3.960 0.005 0.000 0.297 138 G HA3 0.165 4.128 3.960 0.005 0.000 0.297 138 G C 0.429 175.390 174.900 0.102 0.000 1.090 138 G CA 0.040 45.185 45.100 0.076 0.000 0.870 138 G HN 0.517 nan 8.290 nan 0.000 0.532 139 S N -0.827 114.888 115.700 0.025 0.000 2.596 139 S HA 0.199 4.673 4.470 0.005 0.000 0.260 139 S C 1.663 176.278 174.600 0.024 0.000 1.336 139 S CA -0.322 57.875 58.200 -0.005 0.000 0.993 139 S CB 1.081 64.270 63.200 -0.018 0.000 0.923 139 S HN 0.165 nan 8.310 nan 0.000 0.567 140 M N 1.261 120.815 119.600 -0.076 0.000 2.446 140 M HA -0.089 4.394 4.480 0.005 0.000 0.263 140 M C 2.077 178.361 176.300 -0.025 0.000 1.066 140 M CA 1.535 56.770 55.300 -0.109 0.000 1.087 140 M CB -0.513 32.024 32.600 -0.106 0.000 1.406 140 M HN 0.887 nan 8.290 nan 0.000 0.459 141 S N 0.634 116.348 115.700 0.023 0.000 2.402 141 S HA 0.013 4.486 4.470 0.005 0.000 0.229 141 S C 0.771 175.454 174.600 0.139 0.000 1.021 141 S CA 0.327 58.571 58.200 0.074 0.000 0.974 141 S CB -0.301 62.935 63.200 0.060 0.000 0.800 141 S HN 0.480 nan 8.310 nan 0.000 0.484 142 L N 3.143 124.468 121.223 0.170 0.000 2.360 142 L HA 0.229 4.572 4.340 0.005 0.000 0.276 142 L C 0.278 177.242 176.870 0.157 0.000 1.121 142 L CA -0.613 54.334 54.840 0.177 0.000 0.845 142 L CB 0.671 42.861 42.059 0.219 0.000 1.143 142 L HN 0.293 nan 8.230 nan 0.000 0.452 143 Q N 4.553 124.376 119.800 0.038 0.000 2.368 143 Q HA 0.184 4.528 4.340 0.005 0.000 0.237 143 Q C -1.559 174.459 176.000 0.029 0.000 0.987 143 Q CA -2.045 53.769 55.803 0.019 0.000 0.896 143 Q CB 0.342 29.062 28.738 -0.030 0.000 1.241 143 Q HN 0.291 nan 8.270 nan 0.000 0.485 144 P HA -0.191 nan 4.420 nan 0.000 0.215 144 P C 0.649 177.969 177.300 0.033 0.000 1.153 144 P CA 1.553 64.701 63.100 0.080 0.000 0.853 144 P CB 0.163 31.894 31.700 0.052 0.000 0.788 145 D N 0.158 120.538 120.400 -0.033 0.000 2.149 145 D HA -0.206 4.437 4.640 0.005 0.000 0.198 145 D C 1.525 177.719 176.300 -0.175 0.000 0.990 145 D CA 1.254 55.208 54.000 -0.077 0.000 0.839 145 D CB -0.753 40.002 40.800 -0.075 0.000 0.948 145 D HN 0.298 nan 8.370 nan 0.000 0.460 146 E N -0.189 119.821 120.200 -0.318 0.000 2.046 146 E HA -0.088 4.265 4.350 0.005 0.000 0.190 146 E C 1.950 178.294 176.600 -0.426 0.000 0.982 146 E CA 0.436 56.381 56.400 -0.758 0.000 0.800 146 E CB -0.324 28.662 29.700 -1.189 0.000 0.756 146 E HN 0.206 nan 8.360 nan 0.000 0.449 147 F N 2.134 121.874 119.950 -0.349 0.000 2.126 147 F HA -0.252 4.277 4.527 0.003 0.000 0.299 147 F C 2.509 178.200 175.800 -0.182 0.000 1.096 147 F CA 1.746 59.577 58.000 -0.282 0.000 1.255 147 F CB -0.047 38.663 39.000 -0.482 0.000 0.997 147 F HN -0.067 nan 8.300 nan 0.000 0.479 148 Q N 0.840 120.587 119.800 -0.088 0.000 2.124 148 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 148 Q C 2.020 177.923 176.000 -0.162 0.000 0.977 148 Q CA 1.912 57.636 55.803 -0.132 0.000 0.850 148 Q CB -0.252 28.460 28.738 -0.043 0.000 0.901 148 Q HN 0.400 nan 8.270 nan 0.000 0.429 149 K N -0.418 119.906 120.400 -0.126 0.000 2.148 149 K HA -0.053 4.270 4.320 0.005 0.000 0.204 149 K C 1.971 178.557 176.600 -0.022 0.000 1.050 149 K CA 1.258 57.518 56.287 -0.044 0.000 0.942 149 K CB -0.089 32.418 32.500 0.012 0.000 0.724 149 K HN 0.277 nan 8.250 nan 0.000 0.446 150 I N 1.006 121.518 120.570 -0.098 0.000 2.202 150 I HA -0.282 3.891 4.170 0.005 0.000 0.242 150 I C 2.092 178.040 176.117 -0.282 0.000 1.091 150 I CA 1.160 62.392 61.300 -0.114 0.000 1.368 150 I CB -0.251 37.659 38.000 -0.151 0.000 1.058 150 I HN 0.106 nan 8.210 nan 0.000 0.410 151 L N 0.311 121.246 121.223 -0.480 0.000 2.042 151 L HA -0.253 4.090 4.340 0.005 0.000 0.210 151 L C 2.130 178.805 176.870 -0.325 0.000 1.076 151 L CA 1.358 55.888 54.840 -0.517 0.000 0.749 151 L CB -0.756 41.017 42.059 -0.477 0.000 0.893 151 L HN 0.268 nan 8.230 nan 0.000 0.432 152 D N -0.443 119.843 120.400 -0.191 0.000 2.144 152 D HA -0.188 4.455 4.640 0.005 0.000 0.200 152 D C 1.865 178.143 176.300 -0.038 0.000 0.978 152 D CA 0.946 54.881 54.000 -0.107 0.000 0.833 152 D CB -0.197 40.577 40.800 -0.044 0.000 0.961 152 D HN 0.191 nan 8.370 nan 0.000 0.470 153 F N 1.248 121.121 119.950 -0.127 0.000 2.095 153 F HA -0.180 4.351 4.527 0.006 0.000 0.298 153 F C 2.242 177.939 175.800 -0.171 0.000 1.104 153 F CA 1.405 59.375 58.000 -0.051 0.000 1.232 153 F CB -0.304 38.641 39.000 -0.092 0.000 0.987 153 F HN -0.151 nan 8.300 nan 0.000 0.475 154 M N 0.078 119.349 119.600 -0.548 0.000 2.117 154 M HA -0.215 4.268 4.480 0.005 0.000 0.262 154 M C 2.120 177.946 176.300 -0.791 0.000 1.065 154 M CA 1.836 56.494 55.300 -1.070 0.000 1.114 154 M CB -0.499 31.391 32.600 -1.184 0.000 1.361 154 M HN 0.044 nan 8.290 nan 0.000 0.408 155 K N 0.231 120.334 120.400 -0.495 0.000 2.057 155 K HA -0.159 4.164 4.320 0.005 0.000 0.207 155 K C 1.575 177.968 176.600 -0.344 0.000 1.049 155 K CA 1.362 57.434 56.287 -0.358 0.000 0.931 155 K CB -0.192 32.155 32.500 -0.255 0.000 0.714 155 K HN 0.269 nan 8.250 nan 0.000 0.440 156 D N 0.364 120.568 120.400 -0.327 0.000 2.117 156 D HA -0.113 4.530 4.640 0.005 0.000 0.198 156 D C 2.000 178.010 176.300 -0.483 0.000 0.982 156 D CA 0.879 54.652 54.000 -0.378 0.000 0.828 156 D CB -0.234 40.379 40.800 -0.311 0.000 0.967 156 D HN -0.086 nan 8.370 nan 0.000 0.464 157 V N 1.161 120.797 119.914 -0.464 0.000 2.287 157 V HA -0.278 3.845 4.120 0.005 0.000 0.248 157 V C 2.554 178.427 176.094 -0.369 0.000 1.053 157 V CA 1.501 63.578 62.300 -0.372 0.000 1.027 157 V CB -0.425 31.188 31.823 -0.350 0.000 0.646 157 V HN 0.224 nan 8.190 nan 0.000 0.447 158 M N -0.868 118.438 119.600 -0.490 0.000 2.132 158 M HA -0.186 4.297 4.480 0.005 0.000 0.263 158 M C 2.296 178.458 176.300 -0.231 0.000 1.065 158 M CA 1.790 56.746 55.300 -0.574 0.000 1.122 158 M CB -0.475 31.762 32.600 -0.605 0.000 1.365 158 M HN 0.232 nan 8.290 nan 0.000 0.411 159 K N 0.430 120.699 120.400 -0.219 0.000 2.097 159 K HA -0.140 4.183 4.320 0.005 0.000 0.206 159 K C 1.870 178.397 176.600 -0.121 0.000 1.049 159 K CA 1.232 57.435 56.287 -0.139 0.000 0.933 159 K CB -0.094 32.303 32.500 -0.172 0.000 0.717 159 K HN 0.310 nan 8.250 nan 0.000 0.442 160 K N 0.481 120.767 120.400 -0.189 0.000 2.283 160 K HA -0.041 4.282 4.320 0.005 0.000 0.202 160 K C 1.144 177.707 176.600 -0.062 0.000 1.048 160 K CA 0.776 56.970 56.287 -0.154 0.000 0.948 160 K CB 0.136 32.491 32.500 -0.242 0.000 0.742 160 K HN 0.110 nan 8.250 nan 0.000 0.458 161 L N 1.503 122.705 121.223 -0.035 0.000 3.017 161 L HA 0.115 4.458 4.340 0.005 0.000 0.255 161 L C 0.159 177.156 176.870 0.213 0.000 1.247 161 L CA -0.581 54.300 54.840 0.068 0.000 1.038 161 L CB 0.444 42.477 42.059 -0.043 0.000 1.380 161 L HN 0.013 nan 8.230 nan 0.000 0.548 162 S N -1.032 114.764 115.700 0.161 0.000 2.562 162 S HA 0.124 4.597 4.470 0.005 0.000 0.281 162 S C 0.608 175.320 174.600 0.188 0.000 1.333 162 S CA -0.320 58.008 58.200 0.212 0.000 1.052 162 S CB 0.324 63.593 63.200 0.114 0.000 0.884 162 S HN 0.572 nan 8.310 nan 0.000 0.506 163 N N 0.041 118.866 118.700 0.208 0.000 2.725 163 N HA -0.175 4.568 4.740 0.005 0.000 0.251 163 N C -0.013 175.591 175.510 0.156 0.000 1.031 163 N CA 1.113 54.254 53.050 0.151 0.000 0.720 163 N CB -1.717 36.824 38.487 0.090 0.000 0.930 163 N HN 1.040 nan 8.380 nan 0.000 0.543 164 T N -5.252 109.431 114.554 0.215 0.000 2.724 164 T HA 0.562 4.915 4.350 0.005 0.000 0.274 164 T C 1.200 176.004 174.700 0.173 0.000 0.984 164 T CA -0.178 62.044 62.100 0.205 0.000 1.024 164 T CB 1.151 70.203 68.868 0.306 0.000 1.320 164 T HN 0.123 nan 8.240 nan 0.000 0.555 165 S N -1.402 114.362 115.700 0.106 0.000 2.607 165 S HA 0.124 4.597 4.470 0.005 0.000 0.224 165 S C -0.093 174.453 174.600 -0.090 0.000 0.969 165 S CA -0.404 57.791 58.200 -0.008 0.000 0.927 165 S CB -1.137 62.016 63.200 -0.079 0.000 0.772 165 S HN 0.587 nan 8.310 nan 0.000 0.533 166 Y N 2.281 122.537 120.300 -0.073 0.000 2.309 166 Y HA 0.475 5.027 4.550 0.004 0.000 0.327 166 Y C 0.911 176.598 175.900 -0.356 0.000 1.172 166 Y CA -0.283 57.631 58.100 -0.311 0.000 1.280 166 Y CB 0.727 38.922 38.460 -0.441 0.000 1.234 166 Y HN 0.264 nan 8.280 nan 0.000 0.512 167 Q N 2.573 122.167 119.800 -0.343 0.000 2.413 167 Q HA 0.568 4.911 4.340 0.005 0.000 0.276 167 Q C -1.680 174.070 176.000 -0.417 0.000 1.099 167 Q CA -0.912 54.756 55.803 -0.225 0.000 0.814 167 Q CB 2.583 31.407 28.738 0.143 0.000 1.379 167 Q HN 0.524 nan 8.270 nan 0.000 0.436 168 F N 0.109 120.053 119.950 -0.010 0.000 2.577 168 F HA 0.842 5.371 4.527 0.004 0.000 0.318 168 F C -0.154 175.634 175.800 -0.021 0.000 1.065 168 F CA -0.810 57.211 58.000 0.034 0.000 0.929 168 F CB 2.035 40.987 39.000 -0.080 0.000 1.237 168 F HN 0.592 nan 8.300 nan 0.000 0.468 169 A N 0.879 123.539 122.820 -0.267 0.000 2.527 169 A HA 0.978 5.301 4.320 0.005 0.000 0.293 169 A C -1.747 175.423 177.584 -0.691 0.000 1.117 169 A CA -0.649 50.885 52.037 -0.838 0.000 0.723 169 A CB 1.566 19.780 19.000 -1.310 0.000 1.313 169 A HN 1.190 nan 8.150 nan 0.000 0.411 170 A N 0.190 122.427 122.820 -0.973 0.000 2.422 170 A HA 0.713 5.036 4.320 0.005 0.000 0.302 170 A C -1.383 176.171 177.584 -0.050 0.000 1.041 170 A CA -0.457 51.420 52.037 -0.268 0.000 0.708 170 A CB 1.523 20.430 19.000 -0.156 0.000 1.257 170 A HN 1.463 nan 8.150 nan 0.000 0.414 171 V N 2.446 122.460 119.914 0.167 0.000 2.577 171 V HA 0.407 4.530 4.120 0.005 0.000 0.303 171 V C -0.085 175.926 176.094 -0.137 0.000 1.042 171 V CA -0.503 61.850 62.300 0.089 0.000 0.872 171 V CB 1.597 33.497 31.823 0.128 0.000 0.998 171 V HN 0.989 nan 8.190 nan 0.000 0.423 172 Q N 4.202 123.768 119.800 -0.391 0.000 2.261 172 Q HA 0.613 4.956 4.340 0.005 0.000 0.252 172 Q C -1.325 174.568 176.000 -0.177 0.000 0.915 172 Q CA -0.488 54.828 55.803 -0.811 0.000 0.915 172 Q CB 1.360 29.720 28.738 -0.629 0.000 1.204 172 Q HN 0.744 nan 8.270 nan 0.000 0.421 173 F N 1.010 120.808 119.950 -0.254 0.000 2.551 173 F HA 0.738 5.266 4.527 0.002 0.000 0.316 173 F C -0.334 175.453 175.800 -0.023 0.000 1.089 173 F CA -0.655 57.329 58.000 -0.026 0.000 0.915 173 F CB 1.932 41.004 39.000 0.120 0.000 1.186 173 F HN 0.498 nan 8.300 nan 0.000 0.456 174 S N 1.382 117.086 115.700 0.007 0.000 3.962 174 S HA 0.197 4.670 4.470 0.005 0.000 0.175 174 S C 1.161 175.770 174.600 0.014 0.000 1.091 174 S CA 0.684 58.841 58.200 -0.072 0.000 1.174 174 S CB 0.385 63.511 63.200 -0.123 0.000 1.845 174 S HN 0.771 nan 8.310 nan 0.000 0.835 175 T N 1.241 115.744 114.554 -0.085 0.000 2.809 175 T HA 0.250 4.603 4.350 0.005 0.000 0.260 175 T C 1.012 175.508 174.700 -0.340 0.000 1.039 175 T CA 1.215 63.246 62.100 -0.116 0.000 1.141 175 T CB -0.234 68.567 68.868 -0.112 0.000 0.869 175 T HN 0.327 nan 8.240 nan 0.000 0.437 176 S N -0.890 114.515 115.700 -0.492 0.000 2.801 176 S HA 0.662 5.135 4.470 0.005 0.000 0.312 176 S C -1.881 172.148 174.600 -0.951 0.000 1.112 176 S CA -0.872 56.732 58.200 -0.993 0.000 0.943 176 S CB 0.553 63.430 63.200 -0.538 0.000 1.269 176 S HN 0.254 nan 8.310 nan 0.000 0.558 177 Y N 0.749 120.889 120.300 -0.266 0.000 2.442 177 Y HA 0.642 5.194 4.550 0.003 0.000 0.344 177 Y C -0.149 175.477 175.900 -0.457 0.000 0.976 177 Y CA -0.945 56.876 58.100 -0.465 0.000 1.040 177 Y CB 1.320 39.195 38.460 -0.974 0.000 1.228 177 Y HN 0.522 nan 8.280 nan 0.000 0.451 178 K N 1.227 121.534 120.400 -0.154 0.000 2.541 178 K HA 0.468 4.791 4.320 0.005 0.000 0.250 178 K C -1.243 175.390 176.600 0.055 0.000 0.950 178 K CA -0.508 55.755 56.287 -0.039 0.000 0.805 178 K CB 1.365 33.860 32.500 -0.008 0.000 1.166 178 K HN 0.750 nan 8.250 nan 0.000 0.430 179 T N 4.079 118.727 114.554 0.157 0.000 2.738 179 T HA 0.051 4.404 4.350 0.005 0.000 0.293 179 T C 0.890 175.661 174.700 0.118 0.000 0.913 179 T CA -0.257 61.927 62.100 0.139 0.000 1.103 179 T CB 0.840 69.795 68.868 0.144 0.000 0.880 179 T HN 0.525 nan 8.240 nan 0.000 0.526 180 E N 2.294 122.565 120.200 0.118 0.000 2.122 180 E HA 0.091 4.444 4.350 0.005 0.000 0.190 180 E C 0.350 177.139 176.600 0.314 0.000 0.977 180 E CA 0.791 57.325 56.400 0.224 0.000 0.820 180 E CB 0.210 30.110 29.700 0.335 0.000 0.770 180 E HN 0.771 nan 8.360 nan 0.000 0.462 181 F N 0.175 120.207 119.950 0.137 0.000 2.654 181 F HA 0.424 4.955 4.527 0.006 0.000 0.308 181 F C -1.192 174.634 175.800 0.044 0.000 1.108 181 F CA -1.654 56.417 58.000 0.119 0.000 0.957 181 F CB 0.991 40.084 39.000 0.156 0.000 1.309 181 F HN -0.282 nan 8.300 nan 0.000 0.446 182 D N 1.163 121.664 120.400 0.169 0.000 2.494 182 D HA 0.369 5.012 4.640 0.005 0.000 0.259 182 D C 0.493 176.856 176.300 0.104 0.000 1.109 182 D CA -0.610 53.347 54.000 -0.072 0.000 1.040 182 D CB 0.443 41.238 40.800 -0.008 0.000 1.175 182 D HN 0.362 nan 8.370 nan 0.000 0.584 183 F N -0.079 119.983 119.950 0.187 0.000 2.134 183 F HA -0.136 4.394 4.527 0.004 0.000 0.299 183 F C 2.779 178.742 175.800 0.272 0.000 1.097 183 F CA 1.643 59.784 58.000 0.235 0.000 1.264 183 F CB -0.961 38.103 39.000 0.107 0.000 1.001 183 F HN 0.434 nan 8.300 nan 0.000 0.479 184 S N -0.345 115.575 115.700 0.366 0.000 2.382 184 S HA -0.195 4.278 4.470 0.005 0.000 0.228 184 S C 1.709 176.442 174.600 0.221 0.000 1.027 184 S CA 1.502 59.846 58.200 0.240 0.000 0.991 184 S CB -0.646 62.654 63.200 0.167 0.000 0.823 184 S HN 0.326 nan 8.310 nan 0.000 0.469 185 D N 0.481 121.066 120.400 0.309 0.000 2.117 185 D HA -0.093 4.550 4.640 0.005 0.000 0.197 185 D C 1.653 178.175 176.300 0.370 0.000 0.987 185 D CA 1.383 55.609 54.000 0.378 0.000 0.829 185 D CB -0.593 40.489 40.800 0.470 0.000 0.961 185 D HN 0.595 nan 8.370 nan 0.000 0.460 186 Y N 1.829 122.329 120.300 0.334 0.000 2.145 186 Y HA -0.221 4.333 4.550 0.006 0.000 0.286 186 Y C 2.242 178.265 175.900 0.205 0.000 1.145 186 Y CA 1.130 59.395 58.100 0.276 0.000 1.148 186 Y CB -0.340 38.396 38.460 0.461 0.000 0.981 186 Y HN -0.222 nan 8.280 nan 0.000 0.507 187 V N 0.897 120.909 119.914 0.164 0.000 2.343 187 V HA -0.301 3.822 4.120 0.005 0.000 0.247 187 V C 2.433 178.448 176.094 -0.132 0.000 1.051 187 V CA 2.332 64.640 62.300 0.014 0.000 1.036 187 V CB -0.686 31.202 31.823 0.108 0.000 0.654 187 V HN 0.358 nan 8.190 nan 0.000 0.451 188 K N -1.349 118.946 120.400 -0.175 0.000 2.057 188 K HA -0.193 4.130 4.320 0.005 0.000 0.206 188 K C 1.905 178.171 176.600 -0.557 0.000 1.050 188 K CA 2.077 58.093 56.287 -0.451 0.000 0.935 188 K CB -0.143 31.962 32.500 -0.659 0.000 0.715 188 K HN 0.581 nan 8.250 nan 0.000 0.439 189 W N 0.098 121.335 121.300 -0.105 0.000 2.792 189 W HA 0.250 4.913 4.660 0.005 0.000 0.262 189 W C 0.022 176.416 176.519 -0.208 0.000 1.212 189 W CA -0.533 56.735 57.345 -0.128 0.000 1.433 189 W CB 0.563 29.960 29.460 -0.105 0.000 1.004 189 W HN -0.156 nan 8.180 nan 0.000 0.608 190 K N 1.500 121.791 120.400 -0.182 0.000 3.071 190 K HA -0.249 4.074 4.320 0.005 0.000 0.262 190 K C -0.858 175.651 176.600 -0.151 0.000 0.977 190 K CA 1.100 57.149 56.287 -0.397 0.000 0.721 190 K CB -1.388 30.937 32.500 -0.291 0.000 1.293 190 K HN 0.090 nan 8.250 nan 0.000 0.475 191 D N -0.770 119.578 120.400 -0.088 0.000 2.405 191 D HA 0.198 4.841 4.640 0.005 0.000 0.264 191 D C -1.950 174.273 176.300 -0.129 0.000 1.240 191 D CA -2.287 51.671 54.000 -0.071 0.000 0.893 191 D CB 1.315 42.092 40.800 -0.039 0.000 1.198 191 D HN -0.174 nan 8.370 nan 0.000 0.514 192 P HA -0.110 nan 4.420 nan 0.000 0.216 192 P C 0.922 178.100 177.300 -0.203 0.000 1.153 192 P CA 0.901 63.889 63.100 -0.188 0.000 0.858 192 P CB 0.537 32.139 31.700 -0.163 0.000 0.789 193 D N -0.561 119.740 120.400 -0.165 0.000 2.104 193 D HA -0.158 4.485 4.640 0.005 0.000 0.194 193 D C 2.037 178.235 176.300 -0.171 0.000 0.994 193 D CA 1.835 55.740 54.000 -0.158 0.000 0.830 193 D CB -0.897 39.824 40.800 -0.131 0.000 0.959 193 D HN 0.075 nan 8.370 nan 0.000 0.452 194 A N 0.407 123.122 122.820 -0.175 0.000 1.898 194 A HA -0.092 4.231 4.320 0.005 0.000 0.216 194 A C 2.395 179.859 177.584 -0.199 0.000 1.181 194 A CA 0.853 52.773 52.037 -0.196 0.000 0.620 194 A CB -0.740 18.120 19.000 -0.234 0.000 0.819 194 A HN 0.218 nan 8.150 nan 0.000 0.442 195 L N -1.186 119.892 121.223 -0.242 0.000 2.201 195 L HA -0.026 4.317 4.340 0.005 0.000 0.212 195 L C 1.564 178.390 176.870 -0.074 0.000 1.105 195 L CA 0.742 55.418 54.840 -0.274 0.000 0.775 195 L CB -0.174 41.435 42.059 -0.749 0.000 0.913 195 L HN 0.315 nan 8.230 nan 0.000 0.440 196 L N -1.010 120.160 121.223 -0.088 0.000 2.857 196 L HA 0.088 4.431 4.340 0.005 0.000 0.249 196 L C 1.951 178.780 176.870 -0.068 0.000 1.172 196 L CA -0.048 54.788 54.840 -0.007 0.000 0.980 196 L CB 0.113 42.130 42.059 -0.070 0.000 1.299 196 L HN 0.088 nan 8.230 nan 0.000 0.535 197 K N -0.089 120.226 120.400 -0.140 0.000 2.148 197 K HA -0.110 4.213 4.320 0.005 0.000 0.204 197 K C 0.927 177.282 176.600 -0.409 0.000 1.050 197 K CA 1.135 57.237 56.287 -0.309 0.000 0.942 197 K CB 0.209 32.449 32.500 -0.433 0.000 0.724 197 K HN 0.376 nan 8.250 nan 0.000 0.446 198 H N 0.077 119.168 119.070 0.034 0.000 2.467 198 H HA 0.164 4.723 4.556 0.005 0.000 0.275 198 H C -0.803 174.589 175.328 0.106 0.000 1.131 198 H CA -0.402 55.679 56.048 0.055 0.000 0.989 198 H CB 0.311 30.091 29.762 0.031 0.000 1.696 198 H HN -0.107 nan 8.280 nan 0.000 0.574 199 V N 1.941 121.976 119.914 0.203 0.000 2.585 199 V HA -0.028 4.095 4.120 0.005 0.000 0.296 199 V C 0.720 176.987 176.094 0.290 0.000 1.035 199 V CA 0.260 62.731 62.300 0.285 0.000 1.084 199 V CB 1.050 33.084 31.823 0.351 0.000 0.953 199 V HN 0.282 nan 8.190 nan 0.000 0.483 200 K N 4.471 125.017 120.400 0.244 0.000 2.307 200 K HA 0.295 4.618 4.320 0.005 0.000 0.263 200 K C 0.039 176.709 176.600 0.117 0.000 0.973 200 K CA -0.647 55.736 56.287 0.160 0.000 0.846 200 K CB 0.568 33.122 32.500 0.089 0.000 1.100 200 K HN 0.898 nan 8.250 nan 0.000 0.438 201 H N 5.255 124.204 119.070 -0.201 0.000 3.107 201 H HA -0.033 4.525 4.556 0.004 0.000 0.301 201 H C 0.891 176.000 175.328 -0.365 0.000 0.981 201 H CA -0.015 55.628 56.048 -0.674 0.000 1.443 201 H CB 0.711 29.829 29.762 -1.074 0.000 1.479 201 H HN 0.700 nan 8.280 nan 0.000 0.564 202 M N 4.469 124.009 119.600 -0.100 0.000 2.175 202 M HA -0.091 4.392 4.480 0.005 0.000 0.264 202 M C 1.082 177.226 176.300 -0.260 0.000 1.063 202 M CA 0.967 56.179 55.300 -0.146 0.000 1.119 202 M CB 0.179 32.716 32.600 -0.104 0.000 1.377 202 M HN 0.742 nan 8.290 nan 0.000 0.415 203 L N 0.259 121.237 121.223 -0.409 0.000 3.717 203 L HA -0.266 4.077 4.340 0.005 0.000 0.411 203 L C -0.126 176.604 176.870 -0.232 0.000 1.233 203 L CA -0.249 54.314 54.840 -0.462 0.000 0.917 203 L CB -1.972 39.771 42.059 -0.527 0.000 1.902 203 L HN 0.315 nan 8.230 nan 0.000 0.894 204 L N -1.947 119.179 121.223 -0.162 0.000 2.801 204 L HA 0.523 4.866 4.340 0.005 0.000 0.221 204 L C 0.852 177.678 176.870 -0.074 0.000 1.895 204 L CA -0.971 53.803 54.840 -0.109 0.000 2.760 204 L CB 0.112 42.109 42.059 -0.102 0.000 2.629 204 L HN -0.036 nan 8.230 nan 0.000 0.670 205 L N -0.714 120.482 121.223 -0.046 0.000 2.744 205 L HA 0.326 4.669 4.340 0.005 0.000 0.218 205 L C -0.229 176.654 176.870 0.022 0.000 1.190 205 L CA -0.129 54.709 54.840 -0.003 0.000 0.869 205 L CB 0.440 42.513 42.059 0.023 0.000 1.652 205 L HN 0.430 nan 8.230 nan 0.000 0.519 206 T N 0.036 114.647 114.554 0.096 0.000 3.504 206 T HA 0.212 4.565 4.350 0.005 0.000 0.286 206 T C -0.338 174.563 174.700 0.336 0.000 1.530 206 T CA -0.459 61.750 62.100 0.182 0.000 1.652 206 T CB -0.369 68.584 68.868 0.142 0.000 0.895 206 T HN 0.270 nan 8.240 nan 0.000 0.674 207 N N 1.906 120.853 118.700 0.411 0.000 3.124 207 N HA 0.125 4.868 4.740 0.005 0.000 0.284 207 N C 1.313 176.968 175.510 0.243 0.000 1.209 207 N CA -0.046 53.218 53.050 0.356 0.000 1.149 207 N CB 0.760 39.462 38.487 0.359 0.000 1.434 207 N HN 0.370 nan 8.380 nan 0.000 0.529 208 T N -0.358 114.222 114.554 0.043 0.000 2.746 208 T HA -0.076 4.277 4.350 0.005 0.000 0.267 208 T C 1.525 175.942 174.700 -0.471 0.000 1.039 208 T CA 1.067 62.857 62.100 -0.517 0.000 1.142 208 T CB -0.185 68.173 68.868 -0.851 0.000 0.866 208 T HN 0.318 nan 8.240 nan 0.000 0.444 209 F N 1.698 121.596 119.950 -0.087 0.000 2.075 209 F HA 0.056 4.576 4.527 -0.011 0.000 0.297 209 F C 2.786 178.541 175.800 -0.075 0.000 1.113 209 F CA 1.230 59.252 58.000 0.037 0.000 1.218 209 F CB -1.096 37.995 39.000 0.152 0.000 0.984 209 F HN 0.227 nan 8.300 nan 0.000 0.472 210 G N -0.656 108.234 108.800 0.150 0.000 2.442 210 G HA2 -0.211 3.752 3.960 0.005 0.000 0.219 210 G HA3 -0.211 3.752 3.960 0.005 0.000 0.219 210 G C 1.862 176.411 174.900 -0.585 0.000 1.141 210 G CA 0.878 45.963 45.100 -0.025 0.000 0.763 210 G HN 0.479 nan 8.290 nan 0.000 0.554 211 A N 0.745 123.160 122.820 -0.676 0.000 1.877 211 A HA 0.044 4.367 4.320 0.005 0.000 0.216 211 A C 2.404 179.710 177.584 -0.463 0.000 1.186 211 A CA 1.334 52.865 52.037 -0.842 0.000 0.620 211 A CB -0.350 18.101 19.000 -0.915 0.000 0.822 211 A HN 0.375 nan 8.150 nan 0.000 0.443 212 I N -0.088 120.268 120.570 -0.356 0.000 2.252 212 I HA -0.236 3.937 4.170 0.005 0.000 0.245 212 I C 2.256 178.330 176.117 -0.072 0.000 1.102 212 I CA 1.018 62.212 61.300 -0.177 0.000 1.385 212 I CB -0.423 37.493 38.000 -0.139 0.000 1.064 212 I HN 0.368 nan 8.210 nan 0.000 0.414 213 N N 0.288 118.951 118.700 -0.063 0.000 2.120 213 N HA -0.248 4.495 4.740 0.005 0.000 0.188 213 N C 1.949 177.448 175.510 -0.020 0.000 1.024 213 N CA 1.487 54.531 53.050 -0.011 0.000 0.852 213 N CB -0.312 38.188 38.487 0.022 0.000 1.003 213 N HN 0.368 nan 8.380 nan 0.000 0.424 214 Y N 2.274 122.436 120.300 -0.230 0.000 2.128 214 Y HA -0.212 4.340 4.550 0.004 0.000 0.284 214 Y C 2.339 178.183 175.900 -0.093 0.000 1.154 214 Y CA 1.306 59.292 58.100 -0.190 0.000 1.149 214 Y CB -0.421 37.807 38.460 -0.387 0.000 0.976 214 Y HN -0.224 nan 8.280 nan 0.000 0.505 215 V N 0.473 120.380 119.914 -0.011 0.000 2.295 215 V HA -0.342 3.781 4.120 0.005 0.000 0.246 215 V C 2.691 178.816 176.094 0.051 0.000 1.049 215 V CA 1.875 64.156 62.300 -0.032 0.000 1.024 215 V CB -1.579 30.274 31.823 0.050 0.000 0.648 215 V HN 0.591 nan 8.190 nan 0.000 0.447 216 A N 0.464 123.340 122.820 0.094 0.000 1.933 216 A HA -0.225 4.098 4.320 0.005 0.000 0.218 216 A C 2.421 180.051 177.584 0.075 0.000 1.175 216 A CA 2.671 54.790 52.037 0.136 0.000 0.628 216 A CB -0.726 18.306 19.000 0.053 0.000 0.814 216 A HN 0.655 nan 8.150 nan 0.000 0.444 217 T N -4.401 110.141 114.554 -0.020 0.000 3.023 217 T HA 0.128 4.481 4.350 0.005 0.000 0.249 217 T C 1.178 175.815 174.700 -0.104 0.000 1.050 217 T CA 0.866 62.942 62.100 -0.041 0.000 1.088 217 T CB 0.145 68.993 68.868 -0.033 0.000 0.946 217 T HN 0.326 nan 8.240 nan 0.000 0.480 218 E N 0.613 120.651 120.200 -0.270 0.000 2.490 218 E HA 0.310 4.663 4.350 0.005 0.000 0.209 218 E C 1.708 178.113 176.600 -0.324 0.000 0.971 218 E CA 0.189 56.361 56.400 -0.380 0.000 0.988 218 E CB 0.864 30.082 29.700 -0.804 0.000 1.029 218 E HN 0.438 nan 8.360 nan 0.000 0.496 219 V N -0.329 119.425 119.914 -0.266 0.000 2.911 219 V HA 0.115 4.238 4.120 0.005 0.000 0.237 219 V C 0.514 176.563 176.094 -0.075 0.000 1.156 219 V CA 0.245 62.401 62.300 -0.239 0.000 1.180 219 V CB -0.035 31.562 31.823 -0.376 0.000 0.932 219 V HN 0.016 nan 8.190 nan 0.000 0.483 220 F N 3.310 123.315 119.950 0.091 0.000 2.685 220 F HA 0.371 4.900 4.527 0.004 0.000 0.349 220 F C 0.822 176.650 175.800 0.048 0.000 1.294 220 F CA 0.336 58.410 58.000 0.124 0.000 1.201 220 F CB -0.673 38.352 39.000 0.042 0.000 1.615 220 F HN -0.003 nan 8.300 nan 0.000 0.674 221 R N 1.043 121.664 120.500 0.200 0.000 2.574 221 R HA 0.160 4.503 4.340 0.005 0.000 0.288 221 R C 0.954 177.316 176.300 0.104 0.000 1.004 221 R CA -0.731 55.438 56.100 0.114 0.000 0.895 221 R CB 1.883 32.224 30.300 0.069 0.000 1.191 221 R HN 0.394 nan 8.270 nan 0.000 0.444 222 E N 2.310 122.547 120.200 0.062 0.000 2.110 222 E HA -0.209 4.144 4.350 0.005 0.000 0.193 222 E C 1.062 177.695 176.600 0.056 0.000 0.988 222 E CA 1.496 57.921 56.400 0.042 0.000 0.804 222 E CB 0.428 30.139 29.700 0.019 0.000 0.745 222 E HN 0.554 nan 8.360 nan 0.000 0.458 223 E N 0.360 120.594 120.200 0.055 0.000 2.265 223 E HA -0.192 4.161 4.350 0.005 0.000 0.196 223 E C 1.635 178.283 176.600 0.079 0.000 0.996 223 E CA 0.786 57.220 56.400 0.057 0.000 0.832 223 E CB -0.214 29.513 29.700 0.045 0.000 0.756 223 E HN 0.419 nan 8.360 nan 0.000 0.491 224 L N -0.070 121.217 121.223 0.107 0.000 2.700 224 L HA 0.338 4.681 4.340 0.005 0.000 0.234 224 L C 1.185 178.194 176.870 0.231 0.000 1.156 224 L CA 0.241 55.168 54.840 0.145 0.000 0.946 224 L CB 0.236 42.370 42.059 0.124 0.000 1.216 224 L HN 0.314 nan 8.230 nan 0.000 0.493 225 G N -0.027 108.885 108.800 0.186 0.000 2.179 225 G HA2 -0.242 3.721 3.960 0.005 0.000 0.220 225 G HA3 -0.242 3.721 3.960 0.005 0.000 0.220 225 G C 0.462 175.417 174.900 0.092 0.000 0.990 225 G CA -0.120 45.093 45.100 0.189 0.000 0.646 225 G HN 0.463 nan 8.290 nan 0.000 0.517 226 A N 0.316 123.164 122.820 0.046 0.000 2.498 226 A HA 0.641 4.964 4.320 0.005 0.000 0.239 226 A C 0.721 178.209 177.584 -0.161 0.000 1.068 226 A CA 0.449 52.331 52.037 -0.259 0.000 0.766 226 A CB 0.183 19.140 19.000 -0.072 0.000 1.003 226 A HN 0.535 nan 8.150 nan 0.000 0.497 227 R N 2.766 123.129 120.500 -0.228 0.000 2.255 227 R HA 0.317 4.660 4.340 0.005 0.000 0.326 227 R C -2.049 174.179 176.300 -0.120 0.000 0.986 227 R CA -1.655 54.360 56.100 -0.141 0.000 0.847 227 R CB 1.042 31.254 30.300 -0.148 0.000 1.111 227 R HN 0.465 nan 8.270 nan 0.000 0.452 228 P HA -0.203 nan 4.420 nan 0.000 0.217 228 P C 0.449 177.698 177.300 -0.086 0.000 1.148 228 P CA 1.265 64.320 63.100 -0.074 0.000 0.828 228 P CB 0.213 31.882 31.700 -0.052 0.000 0.783 229 D N -1.279 119.070 120.400 -0.086 0.000 2.340 229 D HA 0.082 4.725 4.640 0.005 0.000 0.220 229 D C 0.563 176.799 176.300 -0.107 0.000 1.039 229 D CA -0.066 53.883 54.000 -0.084 0.000 0.866 229 D CB -0.701 40.059 40.800 -0.067 0.000 0.913 229 D HN 0.034 nan 8.370 nan 0.000 0.523 230 A N 0.083 122.821 122.820 -0.137 0.000 2.322 230 A HA 0.490 4.813 4.320 0.005 0.000 0.269 230 A C 0.358 177.831 177.584 -0.184 0.000 1.094 230 A CA -0.436 51.497 52.037 -0.172 0.000 0.807 230 A CB 0.307 19.178 19.000 -0.215 0.000 1.047 230 A HN 0.115 nan 8.150 nan 0.000 0.487 231 T N 2.805 117.241 114.554 -0.198 0.000 2.814 231 T HA 0.216 4.569 4.350 0.005 0.000 0.297 231 T C 0.100 174.639 174.700 -0.269 0.000 0.956 231 T CA 0.236 62.208 62.100 -0.214 0.000 1.123 231 T CB 0.075 68.826 68.868 -0.195 0.000 0.902 231 T HN 0.521 nan 8.240 nan 0.000 0.528 232 K N 2.659 122.875 120.400 -0.307 0.000 2.258 232 K HA 0.532 4.855 4.320 0.005 0.000 0.284 232 K C -0.781 175.677 176.600 -0.237 0.000 1.051 232 K CA -0.570 55.480 56.287 -0.395 0.000 0.923 232 K CB 1.074 33.013 32.500 -0.935 0.000 1.046 232 K HN 0.274 nan 8.250 nan 0.000 0.474 233 V N 4.674 124.571 119.914 -0.027 0.000 2.709 233 V HA 0.399 4.522 4.120 0.005 0.000 0.308 233 V C -0.595 175.623 176.094 0.207 0.000 1.062 233 V CA -0.955 61.363 62.300 0.031 0.000 0.901 233 V CB 1.897 33.650 31.823 -0.118 0.000 1.003 233 V HN 0.652 nan 8.190 nan 0.000 0.425 234 L N 4.928 126.275 121.223 0.206 0.000 2.341 234 L HA 0.628 4.971 4.340 0.005 0.000 0.278 234 L C -0.946 176.074 176.870 0.250 0.000 1.005 234 L CA -0.496 54.469 54.840 0.208 0.000 0.818 234 L CB 1.855 44.019 42.059 0.175 0.000 1.259 234 L HN 0.538 nan 8.230 nan 0.000 0.418 235 I N 5.373 126.071 120.570 0.213 0.000 2.359 235 I HA 0.348 4.521 4.170 0.005 0.000 0.284 235 I C -0.432 175.879 176.117 0.324 0.000 1.018 235 I CA -0.377 61.107 61.300 0.306 0.000 1.173 235 I CB 1.466 39.660 38.000 0.323 0.000 1.326 235 I HN 0.423 nan 8.210 nan 0.000 0.462 236 I N 7.298 128.035 120.570 0.278 0.000 2.331 236 I HA 0.398 4.571 4.170 0.005 0.000 0.292 236 I C -0.210 176.072 176.117 0.274 0.000 0.998 236 I CA -0.296 61.151 61.300 0.244 0.000 1.267 236 I CB 1.188 39.250 38.000 0.103 0.000 1.386 236 I HN 0.376 nan 8.210 nan 0.000 0.476 237 I N 5.366 126.146 120.570 0.349 0.000 2.418 237 I HA 0.428 4.601 4.170 0.005 0.000 0.287 237 I C -0.180 176.120 176.117 0.305 0.000 1.008 237 I CA -0.228 61.241 61.300 0.282 0.000 1.104 237 I CB 2.016 40.192 38.000 0.293 0.000 1.264 237 I HN 0.500 nan 8.210 nan 0.000 0.438 238 T N 2.763 117.464 114.554 0.246 0.000 2.900 238 T HA 0.240 4.593 4.350 0.005 0.000 0.303 238 T C -0.292 174.631 174.700 0.371 0.000 1.142 238 T CA -0.523 61.759 62.100 0.304 0.000 1.007 238 T CB 1.565 70.648 68.868 0.359 0.000 1.156 238 T HN 0.764 nan 8.240 nan 0.000 0.490 239 D N 1.242 121.879 120.400 0.395 0.000 2.395 239 D HA 0.340 4.983 4.640 0.005 0.000 0.213 239 D C 0.639 177.120 176.300 0.303 0.000 1.110 239 D CA -0.122 54.142 54.000 0.441 0.000 0.835 239 D CB 0.356 41.438 40.800 0.470 0.000 0.965 239 D HN 0.752 nan 8.370 nan 0.000 0.505 240 G N -0.490 108.472 108.800 0.270 0.000 0.000 240 G HA2 0.337 4.300 3.960 0.005 0.000 0.000 240 G HA3 0.337 4.300 3.960 0.005 0.000 0.000 240 G C -1.348 173.664 174.900 0.186 0.000 0.000 240 G CA -0.856 44.207 45.100 -0.062 0.000 0.000 240 G HN 0.019 nan 8.290 nan 0.000 0.000 241 E N -0.217 120.018 120.200 0.059 0.000 2.373 241 E HA 0.473 4.826 4.350 0.005 0.000 0.263 241 E C 0.616 177.337 176.600 0.200 0.000 1.073 241 E CA -0.112 56.412 56.400 0.206 0.000 0.894 241 E CB 1.395 31.176 29.700 0.136 0.000 1.008 241 E HN 0.684 nan 8.360 nan 0.000 0.420 242 A N 1.328 124.311 122.820 0.271 0.000 2.483 242 A HA 0.072 4.395 4.320 0.005 0.000 0.238 242 A C 0.966 178.691 177.584 0.235 0.000 1.070 242 A CA 0.060 52.252 52.037 0.258 0.000 0.770 242 A CB 0.086 19.294 19.000 0.346 0.000 1.008 242 A HN 0.743 nan 8.150 nan 0.000 0.497 243 T N -1.518 113.162 114.554 0.211 0.000 3.069 243 T HA 0.245 4.598 4.350 0.005 0.000 0.252 243 T C 0.085 174.894 174.700 0.181 0.000 1.053 243 T CA 0.386 62.583 62.100 0.162 0.000 0.964 243 T CB -0.442 68.494 68.868 0.114 0.000 1.005 243 T HN 0.799 nan 8.240 nan 0.000 0.532 244 D N 0.397 120.957 120.400 0.266 0.000 2.687 244 D HA 0.658 5.301 4.640 0.005 0.000 0.264 244 D C -0.855 175.632 176.300 0.311 0.000 1.091 244 D CA -0.883 53.270 54.000 0.256 0.000 1.123 244 D CB 1.391 42.347 40.800 0.260 0.000 1.407 244 D HN 0.055 nan 8.370 nan 0.000 0.591 245 S N -2.456 113.280 115.700 0.060 0.000 2.704 245 S HA 0.965 5.438 4.470 0.005 0.000 0.296 245 S C 0.028 174.168 174.600 -0.766 0.000 1.138 245 S CA -0.124 57.873 58.200 -0.338 0.000 0.875 245 S CB 1.777 64.871 63.200 -0.176 0.000 1.151 245 S HN 1.154 nan 8.310 nan 0.000 0.500 246 G N 1.280 109.415 108.800 -1.107 0.000 2.247 246 G HA2 0.248 4.211 3.960 0.005 0.000 0.229 246 G HA3 0.248 4.211 3.960 0.005 0.000 0.229 246 G C -1.880 172.606 174.900 -0.690 0.000 1.345 246 G CA -0.153 44.513 45.100 -0.724 0.000 1.100 246 G HN 1.208 nan 8.290 nan 0.000 0.473 247 N N -1.325 117.264 118.700 -0.186 0.000 2.732 247 N HA 0.646 5.389 4.740 0.005 0.000 0.259 247 N C -0.099 175.593 175.510 0.302 0.000 1.402 247 N CA -0.395 52.741 53.050 0.143 0.000 0.829 247 N CB 1.316 39.830 38.487 0.044 0.000 1.495 247 N HN 1.428 nan 8.380 nan 0.000 0.511 248 I N -3.666 117.062 120.570 0.264 0.000 3.569 248 I HA 0.500 4.673 4.170 0.005 0.000 0.334 248 I C -0.463 175.701 176.117 0.080 0.000 1.570 248 I CA -0.482 60.925 61.300 0.178 0.000 1.082 248 I CB 0.282 38.387 38.000 0.174 0.000 1.323 248 I HN 0.186 nan 8.210 nan 0.000 0.489 249 D N 2.855 123.291 120.400 0.061 0.000 2.172 249 D HA -0.221 4.423 4.640 0.005 0.000 0.196 249 D C 2.287 178.591 176.300 0.008 0.000 0.999 249 D CA 1.978 55.992 54.000 0.022 0.000 0.856 249 D CB 0.141 40.951 40.800 0.016 0.000 0.934 249 D HN 0.623 nan 8.370 nan 0.000 0.453 250 A N 0.234 123.065 122.820 0.017 0.000 2.121 250 A HA 0.109 4.432 4.320 0.005 0.000 0.218 250 A C 2.003 179.581 177.584 -0.010 0.000 1.154 250 A CA 1.528 53.568 52.037 0.004 0.000 0.679 250 A CB -0.196 18.813 19.000 0.015 0.000 0.795 250 A HN 0.214 nan 8.150 nan 0.000 0.458 251 A N -1.287 121.529 122.820 -0.006 0.000 2.423 251 A HA 0.307 4.630 4.320 0.005 0.000 0.246 251 A C 1.456 179.001 177.584 -0.064 0.000 1.278 251 A CA 0.034 52.053 52.037 -0.029 0.000 0.903 251 A CB -0.072 18.927 19.000 -0.001 0.000 0.997 251 A HN 0.150 nan 8.150 nan 0.000 0.510 252 K N 1.410 121.774 120.400 -0.060 0.000 2.283 252 K HA -0.099 4.224 4.320 0.005 0.000 0.202 252 K C 0.908 177.445 176.600 -0.106 0.000 1.048 252 K CA 1.352 57.594 56.287 -0.076 0.000 0.948 252 K CB -0.145 32.321 32.500 -0.056 0.000 0.742 252 K HN 0.769 nan 8.250 nan 0.000 0.458 253 D N -0.347 119.981 120.400 -0.121 0.000 2.340 253 D HA -0.033 4.610 4.640 0.005 0.000 0.220 253 D C 0.434 176.614 176.300 -0.201 0.000 1.039 253 D CA -0.069 53.843 54.000 -0.147 0.000 0.866 253 D CB -0.055 40.656 40.800 -0.148 0.000 0.913 253 D HN 0.097 nan 8.370 nan 0.000 0.523 254 I N 1.061 121.508 120.570 -0.206 0.000 2.392 254 I HA 0.246 4.419 4.170 0.005 0.000 0.295 254 I C 0.421 176.433 176.117 -0.175 0.000 0.985 254 I CA -1.048 60.112 61.300 -0.234 0.000 1.221 254 I CB 1.987 39.862 38.000 -0.208 0.000 1.366 254 I HN -0.287 nan 8.210 nan 0.000 0.467 255 I N 6.501 126.985 120.570 -0.143 0.000 2.452 255 I HA 0.201 4.374 4.170 0.005 0.000 0.287 255 I C 0.181 176.245 176.117 -0.087 0.000 1.079 255 I CA 0.014 61.232 61.300 -0.136 0.000 1.387 255 I CB 0.149 38.182 38.000 0.056 0.000 1.404 255 I HN 0.463 nan 8.210 nan 0.000 0.522 256 R N 6.008 126.347 120.500 -0.268 0.000 2.360 256 R HA 0.459 4.802 4.340 0.005 0.000 0.318 256 R C -1.423 174.810 176.300 -0.113 0.000 0.950 256 R CA -0.681 55.356 56.100 -0.105 0.000 0.837 256 R CB 1.400 31.638 30.300 -0.104 0.000 1.165 256 R HN 0.407 nan 8.270 nan 0.000 0.458 257 Y N 2.498 122.929 120.300 0.219 0.000 2.334 257 Y HA 0.472 5.026 4.550 0.006 0.000 0.328 257 Y C 0.231 176.238 175.900 0.179 0.000 1.130 257 Y CA -0.696 57.574 58.100 0.282 0.000 1.163 257 Y CB 1.444 40.084 38.460 0.300 0.000 1.207 257 Y HN 0.427 nan 8.280 nan 0.000 0.471 258 I N 4.126 124.868 120.570 0.288 0.000 2.533 258 I HA 0.480 4.653 4.170 0.005 0.000 0.290 258 I C -1.476 174.711 176.117 0.117 0.000 1.056 258 I CA -0.646 60.762 61.300 0.181 0.000 1.057 258 I CB 1.109 39.189 38.000 0.135 0.000 1.240 258 I HN 0.519 nan 8.210 nan 0.000 0.423 259 I N 7.267 127.882 120.570 0.075 0.000 2.354 259 I HA 0.419 4.592 4.170 0.005 0.000 0.286 259 I C 0.366 176.422 176.117 -0.101 0.000 1.007 259 I CA -0.444 60.841 61.300 -0.025 0.000 1.167 259 I CB 1.521 39.500 38.000 -0.035 0.000 1.320 259 I HN 0.637 nan 8.210 nan 0.000 0.458 260 G N 7.656 116.297 108.800 -0.266 0.000 2.335 260 G HA2 0.721 4.684 3.960 0.005 0.000 0.314 260 G HA3 0.721 4.684 3.960 0.005 0.000 0.314 260 G C -0.610 174.151 174.900 -0.231 0.000 1.129 260 G CA -0.363 44.434 45.100 -0.505 0.000 0.912 260 G HN 0.500 nan 8.290 nan 0.000 0.443 261 I N 2.190 122.768 120.570 0.015 0.000 2.433 261 I HA 0.701 4.874 4.170 0.005 0.000 0.292 261 I C 0.762 176.851 176.117 -0.047 0.000 1.001 261 I CA -0.232 60.939 61.300 -0.215 0.000 1.119 261 I CB 1.713 39.245 38.000 -0.780 0.000 1.289 261 I HN 0.918 nan 8.210 nan 0.000 0.438 262 G N 5.445 114.203 108.800 -0.070 0.000 2.582 262 G HA2 -0.205 3.758 3.960 0.005 0.000 0.222 262 G HA3 -0.205 3.758 3.960 0.005 0.000 0.222 262 G C 0.345 175.229 174.900 -0.028 0.000 1.311 262 G CA -0.002 45.066 45.100 -0.053 0.000 0.915 262 G HN 0.864 nan 8.290 nan 0.000 0.528 263 K N -0.642 119.667 120.400 -0.153 0.000 2.362 263 K HA -0.047 4.276 4.320 0.005 0.000 0.200 263 K C 1.473 177.943 176.600 -0.218 0.000 1.046 263 K CA 1.838 58.016 56.287 -0.182 0.000 0.952 263 K CB -0.140 32.236 32.500 -0.207 0.000 0.753 263 K HN 0.587 nan 8.250 nan 0.000 0.466 264 H N -0.333 118.662 119.070 -0.126 0.000 2.555 264 H HA 0.034 4.592 4.556 0.003 0.000 0.269 264 H C 0.162 175.180 175.328 -0.517 0.000 0.988 264 H CA 0.478 56.335 56.048 -0.319 0.000 1.178 264 H CB -0.026 29.488 29.762 -0.414 0.000 1.373 264 H HN 0.225 nan 8.280 nan 0.000 0.588 265 F N 0.745 120.749 119.950 0.090 0.000 2.772 265 F HA 0.175 4.697 4.527 -0.010 0.000 0.302 265 F C 2.064 177.884 175.800 0.032 0.000 1.136 265 F CA -0.453 57.584 58.000 0.063 0.000 1.322 265 F CB 0.413 39.442 39.000 0.048 0.000 0.967 265 F HN 0.019 nan 8.300 nan 0.000 0.513 266 Q N 0.960 120.832 119.800 0.119 0.000 2.119 266 Q HA -0.099 4.244 4.340 0.005 0.000 0.201 266 Q C 0.829 176.879 176.000 0.083 0.000 0.972 266 Q CA 1.414 57.265 55.803 0.079 0.000 0.847 266 Q CB -0.122 28.638 28.738 0.037 0.000 0.903 266 Q HN 0.415 nan 8.270 nan 0.000 0.433 267 T N -1.022 113.585 114.554 0.087 0.000 2.909 267 T HA 0.230 4.583 4.350 0.005 0.000 0.289 267 T C 0.900 175.654 174.700 0.090 0.000 1.005 267 T CA -0.784 61.359 62.100 0.073 0.000 1.084 267 T CB 1.092 69.994 68.868 0.057 0.000 0.975 267 T HN -0.091 nan 8.240 nan 0.000 0.509 268 K N 1.791 122.228 120.400 0.062 0.000 2.147 268 K HA -0.070 4.253 4.320 0.005 0.000 0.205 268 K C 1.993 178.617 176.600 0.040 0.000 1.049 268 K CA 1.267 57.586 56.287 0.052 0.000 0.936 268 K CB -0.427 32.093 32.500 0.033 0.000 0.722 268 K HN 0.725 nan 8.250 nan 0.000 0.446 269 E N 0.470 120.694 120.200 0.040 0.000 2.077 269 E HA -0.125 4.228 4.350 0.005 0.000 0.193 269 E C 2.012 178.650 176.600 0.064 0.000 0.989 269 E CA 1.611 58.029 56.400 0.030 0.000 0.800 269 E CB -0.362 29.355 29.700 0.029 0.000 0.746 269 E HN 0.389 nan 8.360 nan 0.000 0.452 270 S N 0.486 116.257 115.700 0.119 0.000 2.368 270 S HA -0.240 4.233 4.470 0.005 0.000 0.224 270 S C 1.989 176.801 174.600 0.354 0.000 1.029 270 S CA 1.046 59.376 58.200 0.217 0.000 0.988 270 S CB -0.358 62.953 63.200 0.186 0.000 0.838 270 S HN 0.219 nan 8.310 nan 0.000 0.462 271 Q N 0.787 120.750 119.800 0.273 0.000 2.084 271 Q HA -0.083 4.260 4.340 0.005 0.000 0.202 271 Q C 2.297 178.317 176.000 0.034 0.000 0.978 271 Q CA 1.445 57.346 55.803 0.163 0.000 0.844 271 Q CB -0.213 28.594 28.738 0.115 0.000 0.898 271 Q HN 0.562 nan 8.270 nan 0.000 0.426 272 E N 0.055 120.186 120.200 -0.115 0.000 2.209 272 E HA -0.161 4.192 4.350 0.005 0.000 0.196 272 E C 2.175 178.628 176.600 -0.245 0.000 0.993 272 E CA 1.707 57.836 56.400 -0.451 0.000 0.819 272 E CB -0.313 29.200 29.700 -0.311 0.000 0.745 272 E HN 0.547 nan 8.360 nan 0.000 0.477 273 T N -1.016 113.530 114.554 -0.013 0.000 2.929 273 T HA -0.070 4.283 4.350 0.005 0.000 0.271 273 T C 1.999 176.750 174.700 0.085 0.000 1.085 273 T CA 0.601 62.733 62.100 0.053 0.000 1.125 273 T CB -0.281 68.689 68.868 0.169 0.000 0.874 273 T HN 0.098 nan 8.240 nan 0.000 0.494 274 L N -0.359 120.969 121.223 0.174 0.000 2.395 274 L HA 0.103 4.446 4.340 0.005 0.000 0.218 274 L C 2.737 179.740 176.870 0.222 0.000 1.130 274 L CA 0.838 55.843 54.840 0.274 0.000 0.826 274 L CB -0.689 41.471 42.059 0.169 0.000 0.941 274 L HN 0.434 nan 8.230 nan 0.000 0.451 275 H N 1.120 120.171 119.070 -0.033 0.000 2.387 275 H HA -0.171 4.405 4.556 0.033 0.000 0.299 275 H C 2.054 177.310 175.328 -0.120 0.000 1.090 275 H CA 1.376 57.397 56.048 -0.046 0.000 1.332 275 H CB 0.137 29.879 29.762 -0.033 0.000 1.386 275 H HN 0.414 nan 8.280 nan 0.000 0.516 276 K N 0.659 120.977 120.400 -0.137 0.000 2.362 276 K HA -0.095 4.228 4.320 0.005 0.000 0.200 276 K C 0.995 177.381 176.600 -0.356 0.000 1.046 276 K CA 1.264 57.380 56.287 -0.284 0.000 0.952 276 K CB -0.074 32.196 32.500 -0.383 0.000 0.753 276 K HN 0.160 nan 8.250 nan 0.000 0.466 277 F N 1.621 121.525 119.950 -0.077 0.000 2.569 277 F HA 0.285 4.822 4.527 0.017 0.000 0.295 277 F C 1.319 177.052 175.800 -0.111 0.000 1.115 277 F CA -0.281 57.636 58.000 -0.139 0.000 1.450 277 F CB 0.004 38.903 39.000 -0.168 0.000 1.107 277 F HN 0.044 nan 8.300 nan 0.000 0.563 278 A N -0.488 122.361 122.820 0.049 0.000 2.281 278 A HA 0.629 4.952 4.320 0.005 0.000 0.329 278 A C 0.514 177.970 177.584 -0.213 0.000 1.122 278 A CA -0.498 51.506 52.037 -0.056 0.000 0.850 278 A CB 0.331 19.334 19.000 0.005 0.000 1.207 278 A HN 0.031 nan 8.150 nan 0.000 0.495 279 S N -0.035 115.362 115.700 -0.505 0.000 2.587 279 S HA 0.235 4.708 4.470 0.005 0.000 0.260 279 S C 0.090 174.401 174.600 -0.482 0.000 1.353 279 S CA -0.035 57.690 58.200 -0.792 0.000 0.995 279 S CB 0.220 62.415 63.200 -1.675 0.000 0.912 279 S HN 0.560 nan 8.310 nan 0.000 0.568 280 K N 1.655 121.885 120.400 -0.283 0.000 2.259 280 K HA 0.465 4.788 4.320 0.005 0.000 0.249 280 K C -2.583 174.157 176.600 0.234 0.000 0.942 280 K CA -1.887 54.414 56.287 0.023 0.000 0.816 280 K CB 1.126 33.613 32.500 -0.022 0.000 1.155 280 K HN 0.397 nan 8.250 nan 0.000 0.428 281 P HA 0.092 nan 4.420 nan 0.000 0.278 281 P C 0.019 177.376 177.300 0.094 0.000 1.238 281 P CA -0.226 62.934 63.100 0.099 0.000 0.794 281 P CB 1.372 33.093 31.700 0.036 0.000 0.955 282 A N 2.897 125.677 122.820 -0.067 0.000 1.986 282 A HA -0.202 4.121 4.320 0.005 0.000 0.220 282 A C 2.167 179.658 177.584 -0.154 0.000 1.171 282 A CA 2.250 54.139 52.037 -0.247 0.000 0.640 282 A CB -1.571 16.942 19.000 -0.812 0.000 0.811 282 A HN 0.686 nan 8.150 nan 0.000 0.451 283 S N -0.297 115.347 115.700 -0.094 0.000 2.419 283 S HA -0.185 4.288 4.470 0.005 0.000 0.233 283 S C 1.683 176.233 174.600 -0.084 0.000 1.016 283 S CA 1.550 59.711 58.200 -0.065 0.000 0.974 283 S CB -0.163 63.014 63.200 -0.038 0.000 0.786 283 S HN 0.678 nan 8.310 nan 0.000 0.492 284 E N 0.878 120.994 120.200 -0.140 0.000 2.099 284 E HA 0.163 4.516 4.350 0.005 0.000 0.191 284 E C 1.171 177.587 176.600 -0.307 0.000 0.962 284 E CA 0.768 56.984 56.400 -0.306 0.000 0.826 284 E CB -0.408 28.924 29.700 -0.613 0.000 0.788 284 E HN 0.553 nan 8.360 nan 0.000 0.461 285 F N -0.089 119.805 119.950 -0.093 0.000 2.714 285 F HA 0.283 4.811 4.527 0.003 0.000 0.294 285 F C 0.258 176.046 175.800 -0.019 0.000 1.120 285 F CA -0.085 57.807 58.000 -0.180 0.000 1.398 285 F CB 0.784 39.555 39.000 -0.383 0.000 1.120 285 F HN -0.202 nan 8.300 nan 0.000 0.589 286 V N 2.740 122.703 119.914 0.083 0.000 2.350 286 V HA 0.278 4.401 4.120 0.005 0.000 0.276 286 V C -0.275 175.831 176.094 0.021 0.000 1.028 286 V CA -0.851 61.469 62.300 0.034 0.000 0.860 286 V CB 0.912 32.694 31.823 -0.069 0.000 0.990 286 V HN -0.084 nan 8.190 nan 0.000 0.453 287 K N 5.614 126.029 120.400 0.024 0.000 2.265 287 K HA 0.573 4.896 4.320 0.005 0.000 0.267 287 K C -0.947 175.600 176.600 -0.087 0.000 0.994 287 K CA -0.614 55.662 56.287 -0.018 0.000 0.860 287 K CB 2.326 34.824 32.500 -0.004 0.000 1.099 287 K HN 0.362 nan 8.250 nan 0.000 0.448 288 I N 4.646 125.165 120.570 -0.085 0.000 2.330 288 I HA 0.279 4.452 4.170 0.005 0.000 0.289 288 I C -0.422 175.637 176.117 -0.096 0.000 1.001 288 I CA -1.068 60.165 61.300 -0.112 0.000 1.193 288 I CB 0.807 38.771 38.000 -0.061 0.000 1.345 288 I HN 0.289 nan 8.210 nan 0.000 0.461 289 L N 5.577 126.723 121.223 -0.130 0.000 2.322 289 L HA 0.351 4.694 4.340 0.005 0.000 0.281 289 L C 1.170 177.967 176.870 -0.121 0.000 1.014 289 L CA -0.060 54.692 54.840 -0.147 0.000 0.815 289 L CB 1.288 43.205 42.059 -0.236 0.000 1.247 289 L HN 0.460 nan 8.230 nan 0.000 0.421 290 D N 0.428 120.775 120.400 -0.090 0.000 2.144 290 D HA -0.081 4.562 4.640 0.005 0.000 0.200 290 D C 0.574 176.827 176.300 -0.077 0.000 0.978 290 D CA 1.486 55.451 54.000 -0.058 0.000 0.833 290 D CB 0.528 41.305 40.800 -0.038 0.000 0.961 290 D HN 0.677 nan 8.370 nan 0.000 0.470 291 T N -4.860 109.627 114.554 -0.112 0.000 2.841 291 T HA 0.285 4.638 4.350 0.005 0.000 0.296 291 T C 0.484 175.081 174.700 -0.171 0.000 1.166 291 T CA -0.790 61.262 62.100 -0.080 0.000 1.007 291 T CB 0.159 69.034 68.868 0.012 0.000 1.253 291 T HN -0.091 nan 8.240 nan 0.000 0.511 292 F N 0.525 120.444 119.950 -0.053 0.000 2.365 292 F HA 0.121 4.652 4.527 0.006 0.000 0.300 292 F C 2.333 178.075 175.800 -0.097 0.000 1.090 292 F CA 0.772 58.725 58.000 -0.079 0.000 1.408 292 F CB -0.387 38.582 39.000 -0.053 0.000 1.060 292 F HN 0.593 nan 8.300 nan 0.000 0.534 293 E N 0.210 120.457 120.200 0.077 0.000 2.265 293 E HA -0.135 4.218 4.350 0.005 0.000 0.196 293 E C 1.801 178.368 176.600 -0.055 0.000 0.996 293 E CA 0.718 57.128 56.400 0.016 0.000 0.832 293 E CB -0.185 29.527 29.700 0.021 0.000 0.756 293 E HN 0.097 nan 8.360 nan 0.000 0.491 294 K N 0.132 120.472 120.400 -0.101 0.000 2.486 294 K HA 0.023 4.346 4.320 0.005 0.000 0.194 294 K C 1.782 178.236 176.600 -0.243 0.000 1.033 294 K CA 0.261 56.459 56.287 -0.147 0.000 1.004 294 K CB -0.043 32.373 32.500 -0.141 0.000 0.798 294 K HN 0.255 nan 8.250 nan 0.000 0.495 295 L N 1.039 122.076 121.223 -0.311 0.000 2.079 295 L HA -0.219 4.124 4.340 0.005 0.000 0.210 295 L C 2.079 178.621 176.870 -0.546 0.000 1.081 295 L CA 1.210 55.726 54.840 -0.539 0.000 0.752 295 L CB -0.360 41.329 42.059 -0.617 0.000 0.896 295 L HN 0.043 nan 8.230 nan 0.000 0.433 296 K N -0.127 120.032 120.400 -0.401 0.000 2.160 296 K HA -0.182 4.141 4.320 0.005 0.000 0.206 296 K C 1.417 177.754 176.600 -0.439 0.000 1.047 296 K CA 1.226 57.220 56.287 -0.488 0.000 0.930 296 K CB -0.602 31.855 32.500 -0.072 0.000 0.720 296 K HN 0.376 nan 8.250 nan 0.000 0.450 297 D N 0.361 120.601 120.400 -0.267 0.000 2.363 297 D HA -0.022 4.621 4.640 0.005 0.000 0.220 297 D C 1.571 177.793 176.300 -0.130 0.000 0.994 297 D CA 0.364 54.278 54.000 -0.143 0.000 0.890 297 D CB 0.091 40.830 40.800 -0.102 0.000 0.906 297 D HN 0.167 nan 8.370 nan 0.000 0.530 298 L N -0.411 120.685 121.223 -0.212 0.000 2.567 298 L HA 0.053 4.396 4.340 0.005 0.000 0.225 298 L C 1.596 178.504 176.870 0.063 0.000 1.119 298 L CA -0.114 54.683 54.840 -0.073 0.000 0.871 298 L CB -0.047 41.985 42.059 -0.044 0.000 1.036 298 L HN -0.113 nan 8.230 nan 0.000 0.459 299 F N 0.636 120.656 119.950 0.116 0.000 2.075 299 F HA -0.196 4.335 4.527 0.007 0.000 0.297 299 F C 2.674 178.490 175.800 0.027 0.000 1.113 299 F CA 1.506 59.546 58.000 0.066 0.000 1.218 299 F CB -1.395 37.629 39.000 0.040 0.000 0.984 299 F HN -0.013 nan 8.300 nan 0.000 0.472 300 T N -0.581 114.108 114.554 0.225 0.000 2.720 300 T HA -0.259 4.094 4.350 0.005 0.000 0.268 300 T C 1.901 176.649 174.700 0.079 0.000 1.037 300 T CA 1.716 63.888 62.100 0.120 0.000 1.144 300 T CB -0.350 68.567 68.868 0.082 0.000 0.864 300 T HN 0.344 nan 8.240 nan 0.000 0.444 301 E N 0.517 120.755 120.200 0.063 0.000 2.031 301 E HA -0.100 4.253 4.350 0.005 0.000 0.193 301 E C 2.205 178.814 176.600 0.014 0.000 0.994 301 E CA 0.902 57.313 56.400 0.020 0.000 0.800 301 E CB -0.192 29.505 29.700 -0.005 0.000 0.752 301 E HN 0.431 nan 8.360 nan 0.000 0.447 302 L N 0.530 121.781 121.223 0.047 0.000 2.046 302 L HA -0.223 4.120 4.340 0.005 0.000 0.208 302 L C 2.773 179.691 176.870 0.079 0.000 1.077 302 L CA 1.338 56.207 54.840 0.048 0.000 0.747 302 L CB -0.413 41.706 42.059 0.100 0.000 0.896 302 L HN 0.228 nan 8.230 nan 0.000 0.432 303 Q N -0.012 119.836 119.800 0.081 0.000 2.181 303 Q HA -0.231 4.112 4.340 0.005 0.000 0.205 303 Q C 2.026 178.077 176.000 0.085 0.000 0.980 303 Q CA 1.447 57.296 55.803 0.076 0.000 0.862 303 Q CB 0.000 28.773 28.738 0.058 0.000 0.905 303 Q HN 0.432 nan 8.270 nan 0.000 0.429 304 K N 0.137 120.569 120.400 0.053 0.000 2.418 304 K HA 0.016 4.339 4.320 0.005 0.000 0.195 304 K C -0.019 176.580 176.600 -0.002 0.000 1.035 304 K CA 0.155 56.458 56.287 0.028 0.000 1.003 304 K CB 0.369 32.875 32.500 0.010 0.000 0.793 304 K HN -0.057 nan 8.250 nan 0.000 0.494 305 K N 1.373 121.762 120.400 -0.017 0.000 2.448 305 K HA 0.087 4.410 4.320 0.005 0.000 0.278 305 K C 0.067 176.569 176.600 -0.164 0.000 1.009 305 K CA 0.470 56.655 56.287 -0.170 0.000 0.995 305 K CB 0.520 32.832 32.500 -0.313 0.000 0.917 305 K HN 0.082 nan 8.250 nan 0.000 0.481 306 I N 4.236 124.658 120.570 -0.247 0.000 2.411 306 I HA 0.170 4.343 4.170 0.005 0.000 0.284 306 I C -0.244 175.745 176.117 -0.213 0.000 1.012 306 I CA -0.871 60.344 61.300 -0.141 0.000 1.119 306 I CB 0.638 38.605 38.000 -0.054 0.000 1.261 306 I HN 0.401 nan 8.210 nan 0.000 0.448 307 Y N 0.000 120.313 120.300 0.022 0.000 2.660 307 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 307 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 307 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758