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 3f78_1_A 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 3.961 3.960 0.002 0.000 0.244 128 G C 0.000 174.831 174.900 -0.114 0.000 0.946 128 G CA 0.000 45.067 45.100 -0.056 0.000 0.502 129 N N -0.620 118.001 118.700 -0.132 0.000 2.518 129 N HA 0.450 5.191 4.740 0.002 0.000 0.266 129 N C -0.283 175.052 175.510 -0.291 0.000 1.196 129 N CA -0.019 52.913 53.050 -0.197 0.000 0.947 129 N CB 1.886 40.278 38.487 -0.158 0.000 1.098 129 N HN 0.318 nan 8.380 nan 0.000 0.450 130 V N 1.780 121.428 119.914 -0.443 0.000 2.531 130 V HA 0.215 4.337 4.120 0.002 0.000 0.301 130 V C -0.732 175.089 176.094 -0.455 0.000 1.034 130 V CA -0.874 61.098 62.300 -0.546 0.000 0.865 130 V CB 1.969 33.229 31.823 -0.938 0.000 0.995 130 V HN 0.460 nan 8.190 nan 0.000 0.424 131 D N 4.445 124.645 120.400 -0.333 0.000 2.412 131 D HA 0.492 5.133 4.640 0.002 0.000 0.224 131 D C -0.568 175.760 176.300 0.048 0.000 1.093 131 D CA 0.081 53.902 54.000 -0.298 0.000 0.850 131 D CB 1.946 42.475 40.800 -0.452 0.000 1.046 131 D HN 0.417 nan 8.370 nan 0.000 0.507 132 L N 2.673 123.916 121.223 0.033 0.000 2.322 132 L HA 0.518 4.859 4.340 0.002 0.000 0.281 132 L C -1.198 175.679 176.870 0.012 0.000 1.014 132 L CA -0.709 54.147 54.840 0.026 0.000 0.815 132 L CB 1.488 43.500 42.059 -0.080 0.000 1.247 132 L HN 0.019 nan 8.230 nan 0.000 0.421 133 V N 4.878 124.767 119.914 -0.042 0.000 2.417 133 V HA 0.380 4.501 4.120 0.002 0.000 0.291 133 V C -0.476 175.531 176.094 -0.144 0.000 1.024 133 V CA -0.427 61.769 62.300 -0.175 0.000 0.861 133 V CB 1.395 33.082 31.823 -0.227 0.000 0.985 133 V HN 0.462 nan 8.190 nan 0.000 0.436 134 F N 5.267 125.278 119.950 0.102 0.000 2.424 134 F HA 0.506 5.034 4.527 0.002 0.000 0.356 134 F C -0.023 175.912 175.800 0.226 0.000 1.110 134 F CA -0.485 57.624 58.000 0.181 0.000 1.161 134 F CB 1.092 40.187 39.000 0.158 0.000 1.115 134 F HN 0.283 nan 8.300 nan 0.000 0.507 135 L N 7.303 128.777 121.223 0.418 0.000 2.318 135 L HA 0.533 4.874 4.340 0.002 0.000 0.277 135 L C -1.089 176.108 176.870 0.546 0.000 1.008 135 L CA -0.762 54.288 54.840 0.350 0.000 0.846 135 L CB 0.075 42.206 42.059 0.121 0.000 1.220 135 L HN 0.416 nan 8.230 nan 0.000 0.423 136 F N 1.491 121.678 119.950 0.396 0.000 2.507 136 F HA 0.586 5.115 4.527 0.003 0.000 0.325 136 F C -0.078 175.756 175.800 0.057 0.000 1.116 136 F CA -1.088 57.079 58.000 0.277 0.000 0.930 136 F CB 0.837 39.911 39.000 0.123 0.000 1.146 136 F HN 0.377 nan 8.300 nan 0.000 0.447 137 D N 2.318 122.662 120.400 -0.092 0.000 2.417 137 D HA 0.254 4.895 4.640 0.002 0.000 0.250 137 D C 0.584 176.796 176.300 -0.147 0.000 1.166 137 D CA 0.283 53.882 54.000 -0.668 0.000 0.881 137 D CB 1.658 42.321 40.800 -0.228 0.000 1.164 137 D HN 0.922 nan 8.370 nan 0.000 0.467 138 G N 2.037 110.690 108.800 -0.246 0.000 3.993 138 G HA2 0.133 4.094 3.960 0.002 0.000 0.294 138 G HA3 0.133 4.094 3.960 0.002 0.000 0.294 138 G C 0.504 175.443 174.900 0.064 0.000 1.043 138 G CA 0.034 45.166 45.100 0.053 0.000 0.839 138 G HN 0.508 nan 8.290 nan 0.000 0.516 139 S N -0.081 115.616 115.700 -0.004 0.000 2.596 139 S HA 0.193 4.664 4.470 0.002 0.000 0.260 139 S C 1.856 176.481 174.600 0.041 0.000 1.336 139 S CA 0.125 58.325 58.200 -0.000 0.000 0.993 139 S CB 0.721 63.926 63.200 0.008 0.000 0.923 139 S HN 0.436 nan 8.310 nan 0.000 0.567 140 M N 0.306 119.878 119.600 -0.047 0.000 2.630 140 M HA 0.082 4.563 4.480 0.002 0.000 0.254 140 M C 1.790 178.092 176.300 0.004 0.000 1.092 140 M CA 1.354 56.602 55.300 -0.087 0.000 1.087 140 M CB -0.518 32.020 32.600 -0.103 0.000 1.453 140 M HN 0.597 nan 8.290 nan 0.000 0.509 141 S N 1.294 117.035 115.700 0.069 0.000 2.402 141 S HA 0.128 4.599 4.470 0.002 0.000 0.229 141 S C 0.855 175.527 174.600 0.120 0.000 1.021 141 S CA 0.268 58.542 58.200 0.125 0.000 0.974 141 S CB -0.303 63.020 63.200 0.205 0.000 0.800 141 S HN 0.568 nan 8.310 nan 0.000 0.484 142 L N 3.108 124.420 121.223 0.147 0.000 2.367 142 L HA 0.241 4.582 4.340 0.002 0.000 0.275 142 L C 0.358 177.298 176.870 0.116 0.000 1.129 142 L CA -0.649 54.265 54.840 0.124 0.000 0.839 142 L CB 0.671 42.824 42.059 0.156 0.000 1.133 142 L HN 0.292 nan 8.230 nan 0.000 0.453 143 Q N 4.152 123.948 119.800 -0.007 0.000 2.368 143 Q HA 0.154 4.496 4.340 0.002 0.000 0.237 143 Q C -1.581 174.426 176.000 0.012 0.000 0.987 143 Q CA -1.817 53.980 55.803 -0.011 0.000 0.896 143 Q CB 0.348 29.047 28.738 -0.066 0.000 1.241 143 Q HN 0.320 nan 8.270 nan 0.000 0.485 144 P HA -0.202 nan 4.420 nan 0.000 0.216 144 P C 0.839 178.153 177.300 0.023 0.000 1.153 144 P CA 1.662 64.807 63.100 0.075 0.000 0.858 144 P CB 0.137 31.867 31.700 0.049 0.000 0.789 145 D N -0.031 120.342 120.400 -0.046 0.000 2.178 145 D HA -0.178 4.464 4.640 0.002 0.000 0.202 145 D C 1.475 177.666 176.300 -0.183 0.000 0.974 145 D CA 1.136 55.087 54.000 -0.082 0.000 0.841 145 D CB -0.615 40.139 40.800 -0.075 0.000 0.953 145 D HN 0.251 nan 8.370 nan 0.000 0.478 146 E N -0.314 119.687 120.200 -0.331 0.000 2.047 146 E HA -0.103 4.248 4.350 0.002 0.000 0.191 146 E C 1.925 178.272 176.600 -0.422 0.000 0.987 146 E CA 0.626 56.569 56.400 -0.762 0.000 0.799 146 E CB -0.363 28.577 29.700 -1.266 0.000 0.752 146 E HN 0.229 nan 8.360 nan 0.000 0.449 147 F N 2.154 121.881 119.950 -0.371 0.000 2.126 147 F HA -0.267 4.262 4.527 0.003 0.000 0.299 147 F C 2.520 178.200 175.800 -0.201 0.000 1.096 147 F CA 1.808 59.623 58.000 -0.307 0.000 1.255 147 F CB -0.111 38.558 39.000 -0.552 0.000 0.997 147 F HN -0.064 nan 8.300 nan 0.000 0.479 148 Q N 0.848 120.589 119.800 -0.100 0.000 2.124 148 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 148 Q C 2.052 177.950 176.000 -0.170 0.000 0.977 148 Q CA 1.959 57.676 55.803 -0.142 0.000 0.850 148 Q CB -0.265 28.444 28.738 -0.048 0.000 0.901 148 Q HN 0.415 nan 8.270 nan 0.000 0.429 149 K N -0.419 119.903 120.400 -0.130 0.000 2.148 149 K HA -0.058 4.263 4.320 0.002 0.000 0.204 149 K C 2.024 178.605 176.600 -0.032 0.000 1.050 149 K CA 1.286 57.545 56.287 -0.047 0.000 0.942 149 K CB -0.127 32.382 32.500 0.015 0.000 0.724 149 K HN 0.274 nan 8.250 nan 0.000 0.446 150 I N 1.168 121.677 120.570 -0.101 0.000 2.179 150 I HA -0.309 3.862 4.170 0.002 0.000 0.242 150 I C 2.152 178.093 176.117 -0.293 0.000 1.088 150 I CA 1.264 62.486 61.300 -0.131 0.000 1.357 150 I CB -0.331 37.576 38.000 -0.156 0.000 1.051 150 I HN 0.120 nan 8.210 nan 0.000 0.409 151 L N 0.310 121.239 121.223 -0.491 0.000 2.012 151 L HA -0.266 4.075 4.340 0.002 0.000 0.210 151 L C 2.212 178.889 176.870 -0.322 0.000 1.073 151 L CA 1.412 55.942 54.840 -0.518 0.000 0.748 151 L CB -0.801 40.963 42.059 -0.491 0.000 0.891 151 L HN 0.276 nan 8.230 nan 0.000 0.431 152 D N -0.409 119.877 120.400 -0.191 0.000 2.144 152 D HA -0.205 4.436 4.640 0.002 0.000 0.199 152 D C 1.881 178.158 176.300 -0.038 0.000 0.984 152 D CA 1.088 55.025 54.000 -0.106 0.000 0.834 152 D CB -0.223 40.551 40.800 -0.043 0.000 0.955 152 D HN 0.219 nan 8.370 nan 0.000 0.465 153 F N 1.203 121.077 119.950 -0.126 0.000 2.102 153 F HA -0.168 4.359 4.527 0.001 0.000 0.298 153 F C 2.310 178.009 175.800 -0.168 0.000 1.105 153 F CA 1.356 59.334 58.000 -0.036 0.000 1.239 153 F CB -0.312 38.649 39.000 -0.066 0.000 0.991 153 F HN -0.164 nan 8.300 nan 0.000 0.474 154 M N 0.218 119.522 119.600 -0.493 0.000 2.108 154 M HA -0.248 4.233 4.480 0.002 0.000 0.261 154 M C 2.144 177.984 176.300 -0.766 0.000 1.066 154 M CA 1.952 56.630 55.300 -1.038 0.000 1.107 154 M CB -0.528 31.372 32.600 -1.167 0.000 1.356 154 M HN 0.073 nan 8.290 nan 0.000 0.406 155 K N 0.155 120.264 120.400 -0.486 0.000 2.026 155 K HA -0.162 4.160 4.320 0.002 0.000 0.208 155 K C 1.589 177.985 176.600 -0.341 0.000 1.048 155 K CA 1.410 57.483 56.287 -0.357 0.000 0.929 155 K CB -0.230 32.113 32.500 -0.261 0.000 0.713 155 K HN 0.282 nan 8.250 nan 0.000 0.439 156 D N 0.446 120.651 120.400 -0.324 0.000 2.117 156 D HA -0.121 4.521 4.640 0.002 0.000 0.197 156 D C 2.001 178.013 176.300 -0.480 0.000 0.987 156 D CA 0.892 54.665 54.000 -0.379 0.000 0.829 156 D CB -0.244 40.363 40.800 -0.322 0.000 0.961 156 D HN -0.075 nan 8.370 nan 0.000 0.460 157 V N 1.106 120.736 119.914 -0.472 0.000 2.287 157 V HA -0.266 3.856 4.120 0.002 0.000 0.248 157 V C 2.568 178.443 176.094 -0.365 0.000 1.053 157 V CA 1.435 63.509 62.300 -0.376 0.000 1.027 157 V CB -0.412 31.211 31.823 -0.333 0.000 0.646 157 V HN 0.215 nan 8.190 nan 0.000 0.447 158 M N -0.701 118.607 119.600 -0.487 0.000 2.086 158 M HA -0.226 4.256 4.480 0.002 0.000 0.261 158 M C 2.312 178.472 176.300 -0.234 0.000 1.067 158 M CA 1.935 56.893 55.300 -0.570 0.000 1.116 158 M CB -0.540 31.725 32.600 -0.558 0.000 1.348 158 M HN 0.229 nan 8.290 nan 0.000 0.407 159 K N 0.401 120.668 120.400 -0.222 0.000 2.103 159 K HA -0.158 4.163 4.320 0.002 0.000 0.207 159 K C 1.848 178.368 176.600 -0.132 0.000 1.048 159 K CA 1.337 57.535 56.287 -0.148 0.000 0.930 159 K CB -0.121 32.273 32.500 -0.178 0.000 0.716 159 K HN 0.286 nan 8.250 nan 0.000 0.444 160 K N 0.413 120.693 120.400 -0.200 0.000 2.365 160 K HA -0.011 4.310 4.320 0.002 0.000 0.199 160 K C 1.069 177.619 176.600 -0.084 0.000 1.045 160 K CA 0.697 56.883 56.287 -0.170 0.000 0.962 160 K CB 0.216 32.559 32.500 -0.262 0.000 0.759 160 K HN 0.095 nan 8.250 nan 0.000 0.469 161 L N 1.094 122.284 121.223 -0.055 0.000 3.066 161 L HA 0.136 4.477 4.340 0.002 0.000 0.265 161 L C 0.074 177.060 176.870 0.192 0.000 1.232 161 L CA -0.540 54.322 54.840 0.036 0.000 1.031 161 L CB 0.530 42.539 42.059 -0.084 0.000 1.379 161 L HN 0.014 nan 8.230 nan 0.000 0.563 162 S N -0.974 114.813 115.700 0.145 0.000 2.572 162 S HA 0.137 4.608 4.470 0.002 0.000 0.279 162 S C 0.744 175.449 174.600 0.175 0.000 1.341 162 S CA -0.388 57.932 58.200 0.200 0.000 1.043 162 S CB 0.642 63.906 63.200 0.106 0.000 0.887 162 S HN 0.473 nan 8.310 nan 0.000 0.516 163 N N -0.176 118.643 118.700 0.198 0.000 2.735 163 N HA -0.155 4.587 4.740 0.002 0.000 0.248 163 N C 0.113 175.715 175.510 0.152 0.000 1.083 163 N CA 1.474 54.611 53.050 0.146 0.000 0.703 163 N CB -2.107 36.433 38.487 0.088 0.000 1.005 163 N HN 1.082 nan 8.380 nan 0.000 0.550 164 T N -5.523 109.158 114.554 0.212 0.000 2.762 164 T HA 0.596 4.947 4.350 0.002 0.000 0.272 164 T C 1.252 176.061 174.700 0.183 0.000 0.982 164 T CA -0.065 62.163 62.100 0.213 0.000 1.013 164 T CB 1.076 70.134 68.868 0.316 0.000 1.309 164 T HN 0.117 nan 8.240 nan 0.000 0.572 165 S N -1.441 114.333 115.700 0.123 0.000 2.607 165 S HA 0.123 4.594 4.470 0.002 0.000 0.224 165 S C -0.093 174.447 174.600 -0.100 0.000 0.969 165 S CA -0.418 57.778 58.200 -0.007 0.000 0.927 165 S CB -1.142 62.008 63.200 -0.083 0.000 0.772 165 S HN 0.596 nan 8.310 nan 0.000 0.533 166 Y N 2.939 123.193 120.300 -0.077 0.000 2.299 166 Y HA 0.436 4.987 4.550 0.002 0.000 0.326 166 Y C 0.664 176.355 175.900 -0.349 0.000 1.164 166 Y CA -0.591 57.325 58.100 -0.308 0.000 1.234 166 Y CB 0.869 39.082 38.460 -0.411 0.000 1.219 166 Y HN 0.387 nan 8.280 nan 0.000 0.497 167 Q N 1.612 121.171 119.800 -0.402 0.000 2.451 167 Q HA 0.723 5.064 4.340 0.002 0.000 0.281 167 Q C -2.095 173.589 176.000 -0.527 0.000 1.099 167 Q CA -0.910 54.654 55.803 -0.398 0.000 0.806 167 Q CB 2.372 31.152 28.738 0.070 0.000 1.419 167 Q HN 0.524 nan 8.270 nan 0.000 0.427 168 F N -0.023 119.854 119.950 -0.122 0.000 2.577 168 F HA 0.897 5.425 4.527 0.002 0.000 0.318 168 F C -0.330 175.517 175.800 0.080 0.000 1.065 168 F CA -0.710 57.328 58.000 0.064 0.000 0.929 168 F CB 2.613 41.616 39.000 0.004 0.000 1.237 168 F HN 0.851 nan 8.300 nan 0.000 0.468 169 A N 0.988 123.672 122.820 -0.227 0.000 2.527 169 A HA 0.987 5.309 4.320 0.002 0.000 0.293 169 A C -1.718 175.436 177.584 -0.716 0.000 1.117 169 A CA -0.652 50.906 52.037 -0.799 0.000 0.723 169 A CB 1.601 19.816 19.000 -1.310 0.000 1.313 169 A HN 1.202 nan 8.150 nan 0.000 0.411 170 A N 0.125 122.344 122.820 -1.001 0.000 2.455 170 A HA 0.708 5.029 4.320 0.002 0.000 0.300 170 A C -1.432 176.092 177.584 -0.101 0.000 1.040 170 A CA -0.442 51.395 52.037 -0.333 0.000 0.697 170 A CB 1.537 20.401 19.000 -0.226 0.000 1.265 170 A HN 1.449 nan 8.150 nan 0.000 0.407 171 V N 2.382 122.358 119.914 0.104 0.000 2.577 171 V HA 0.417 4.538 4.120 0.002 0.000 0.303 171 V C -0.092 175.879 176.094 -0.204 0.000 1.042 171 V CA -0.486 61.827 62.300 0.021 0.000 0.872 171 V CB 1.644 33.500 31.823 0.054 0.000 0.998 171 V HN 0.988 nan 8.190 nan 0.000 0.423 172 Q N 4.088 123.622 119.800 -0.443 0.000 2.243 172 Q HA 0.620 4.961 4.340 0.002 0.000 0.252 172 Q C -1.338 174.540 176.000 -0.203 0.000 0.909 172 Q CA -0.517 54.783 55.803 -0.838 0.000 0.922 172 Q CB 1.419 29.755 28.738 -0.670 0.000 1.215 172 Q HN 0.738 nan 8.270 nan 0.000 0.427 173 F N 1.075 120.868 119.950 -0.262 0.000 2.540 173 F HA 0.745 5.273 4.527 0.002 0.000 0.317 173 F C -0.392 175.416 175.800 0.013 0.000 1.104 173 F CA -0.611 57.390 58.000 0.002 0.000 0.913 173 F CB 1.943 40.996 39.000 0.090 0.000 1.170 173 F HN 0.501 nan 8.300 nan 0.000 0.450 174 S N 1.537 117.265 115.700 0.047 0.000 4.055 174 S HA 0.210 4.682 4.470 0.002 0.000 0.180 174 S C 1.132 175.755 174.600 0.038 0.000 1.191 174 S CA 0.642 58.816 58.200 -0.044 0.000 1.195 174 S CB 0.453 63.592 63.200 -0.101 0.000 1.932 174 S HN 0.762 nan 8.310 nan 0.000 0.781 175 T N 2.451 116.969 114.554 -0.060 0.000 2.770 175 T HA 0.154 4.505 4.350 0.002 0.000 0.263 175 T C 1.005 175.522 174.700 -0.305 0.000 1.039 175 T CA 1.303 63.342 62.100 -0.102 0.000 1.142 175 T CB -0.364 68.445 68.868 -0.098 0.000 0.868 175 T HN 0.670 nan 8.240 nan 0.000 0.435 176 S N 0.017 115.490 115.700 -0.378 0.000 2.766 176 S HA 0.667 5.138 4.470 0.002 0.000 0.307 176 S C -1.543 172.672 174.600 -0.642 0.000 1.121 176 S CA -0.977 56.825 58.200 -0.663 0.000 0.980 176 S CB 0.887 63.878 63.200 -0.349 0.000 1.159 176 S HN 0.208 nan 8.310 nan 0.000 0.546 177 Y N -0.193 119.967 120.300 -0.233 0.000 2.409 177 Y HA 0.783 5.334 4.550 0.002 0.000 0.343 177 Y C -0.052 175.581 175.900 -0.444 0.000 0.973 177 Y CA -1.163 56.653 58.100 -0.473 0.000 1.064 177 Y CB 1.587 39.431 38.460 -1.027 0.000 1.207 177 Y HN 0.755 nan 8.280 nan 0.000 0.452 178 K N 0.948 121.247 120.400 -0.168 0.000 2.541 178 K HA 0.458 4.779 4.320 0.002 0.000 0.250 178 K C -1.116 175.495 176.600 0.019 0.000 0.950 178 K CA -0.427 55.830 56.287 -0.049 0.000 0.805 178 K CB 1.223 33.715 32.500 -0.013 0.000 1.166 178 K HN 0.614 nan 8.250 nan 0.000 0.430 179 T N 4.741 119.375 114.554 0.133 0.000 2.738 179 T HA 0.074 4.425 4.350 0.002 0.000 0.293 179 T C 0.807 175.569 174.700 0.102 0.000 0.913 179 T CA -0.236 61.939 62.100 0.125 0.000 1.103 179 T CB 0.602 69.559 68.868 0.147 0.000 0.880 179 T HN 0.476 nan 8.240 nan 0.000 0.526 180 E N 2.320 122.578 120.200 0.098 0.000 2.112 180 E HA 0.072 4.423 4.350 0.002 0.000 0.190 180 E C 0.350 177.127 176.600 0.295 0.000 0.979 180 E CA 0.815 57.337 56.400 0.204 0.000 0.814 180 E CB 0.180 30.067 29.700 0.312 0.000 0.762 180 E HN 0.777 nan 8.360 nan 0.000 0.460 181 F N 0.211 120.229 119.950 0.114 0.000 2.650 181 F HA 0.408 4.936 4.527 0.002 0.000 0.310 181 F C -1.235 174.584 175.800 0.033 0.000 1.112 181 F CA -1.716 56.340 58.000 0.093 0.000 0.986 181 F CB 0.995 40.060 39.000 0.108 0.000 1.285 181 F HN -0.290 nan 8.300 nan 0.000 0.440 182 D N 1.552 122.055 120.400 0.172 0.000 2.440 182 D HA 0.350 4.992 4.640 0.002 0.000 0.258 182 D C 0.522 176.911 176.300 0.147 0.000 1.092 182 D CA -0.648 53.330 54.000 -0.038 0.000 1.016 182 D CB 0.504 41.306 40.800 0.004 0.000 1.141 182 D HN 0.365 nan 8.370 nan 0.000 0.552 183 F N -0.023 120.039 119.950 0.185 0.000 2.161 183 F HA -0.154 4.374 4.527 0.002 0.000 0.300 183 F C 2.741 178.720 175.800 0.299 0.000 1.089 183 F CA 1.705 59.850 58.000 0.241 0.000 1.282 183 F CB -0.942 38.123 39.000 0.109 0.000 1.010 183 F HN 0.446 nan 8.300 nan 0.000 0.485 184 S N -0.609 115.329 115.700 0.396 0.000 2.402 184 S HA -0.174 4.297 4.470 0.002 0.000 0.229 184 S C 1.697 176.482 174.600 0.309 0.000 1.021 184 S CA 1.363 59.742 58.200 0.297 0.000 0.974 184 S CB -0.572 62.756 63.200 0.213 0.000 0.800 184 S HN 0.323 nan 8.310 nan 0.000 0.484 185 D N 0.542 121.163 120.400 0.367 0.000 2.117 185 D HA -0.089 4.553 4.640 0.002 0.000 0.197 185 D C 1.623 178.188 176.300 0.442 0.000 0.987 185 D CA 1.302 55.559 54.000 0.428 0.000 0.829 185 D CB -0.531 40.529 40.800 0.432 0.000 0.961 185 D HN 0.583 nan 8.370 nan 0.000 0.460 186 Y N 1.925 122.449 120.300 0.373 0.000 2.145 186 Y HA -0.237 4.314 4.550 0.002 0.000 0.286 186 Y C 2.268 178.326 175.900 0.263 0.000 1.145 186 Y CA 1.192 59.480 58.100 0.313 0.000 1.148 186 Y CB -0.383 38.365 38.460 0.481 0.000 0.981 186 Y HN -0.227 nan 8.280 nan 0.000 0.507 187 V N 1.139 121.205 119.914 0.254 0.000 2.392 187 V HA -0.331 3.791 4.120 0.002 0.000 0.249 187 V C 2.444 178.530 176.094 -0.013 0.000 1.059 187 V CA 2.362 64.720 62.300 0.097 0.000 1.051 187 V CB -0.746 31.180 31.823 0.171 0.000 0.658 187 V HN 0.404 nan 8.190 nan 0.000 0.455 188 K N -1.406 119.013 120.400 0.033 0.000 2.025 188 K HA -0.202 4.120 4.320 0.002 0.000 0.207 188 K C 1.945 178.385 176.600 -0.265 0.000 1.049 188 K CA 2.070 58.288 56.287 -0.115 0.000 0.933 188 K CB -0.174 32.267 32.500 -0.097 0.000 0.714 188 K HN 0.524 nan 8.250 nan 0.000 0.438 189 W N 0.379 121.607 121.300 -0.120 0.000 2.630 189 W HA 0.206 4.867 4.660 0.002 0.000 0.275 189 W C 0.226 176.609 176.519 -0.227 0.000 1.192 189 W CA -0.312 56.944 57.345 -0.147 0.000 1.410 189 W CB 0.624 30.002 29.460 -0.137 0.000 1.075 189 W HN -0.142 nan 8.180 nan 0.000 0.581 190 K N 1.481 121.772 120.400 -0.181 0.000 3.012 190 K HA -0.241 4.081 4.320 0.002 0.000 0.259 190 K C -0.997 175.526 176.600 -0.129 0.000 0.989 190 K CA 1.443 57.508 56.287 -0.370 0.000 0.728 190 K CB -1.689 30.649 32.500 -0.269 0.000 1.260 190 K HN 0.247 nan 8.250 nan 0.000 0.480 191 D N -0.621 119.742 120.400 -0.062 0.000 2.346 191 D HA 0.249 4.891 4.640 0.002 0.000 0.255 191 D C -1.990 174.226 176.300 -0.140 0.000 1.276 191 D CA -2.030 51.943 54.000 -0.045 0.000 0.941 191 D CB 1.461 42.295 40.800 0.056 0.000 1.199 191 D HN -0.191 nan 8.370 nan 0.000 0.537 192 P HA -0.092 nan 4.420 nan 0.000 0.216 192 P C 0.869 178.022 177.300 -0.245 0.000 1.150 192 P CA 0.836 63.802 63.100 -0.223 0.000 0.837 192 P CB 0.521 32.103 31.700 -0.198 0.000 0.786 193 D N -0.632 119.649 120.400 -0.197 0.000 2.097 193 D HA -0.130 4.512 4.640 0.002 0.000 0.195 193 D C 2.014 178.160 176.300 -0.256 0.000 0.989 193 D CA 1.662 55.544 54.000 -0.197 0.000 0.827 193 D CB -0.733 39.979 40.800 -0.147 0.000 0.966 193 D HN 0.065 nan 8.370 nan 0.000 0.456 194 A N 0.730 123.381 122.820 -0.281 0.000 1.902 194 A HA -0.109 4.213 4.320 0.002 0.000 0.217 194 A C 2.416 179.659 177.584 -0.568 0.000 1.181 194 A CA 0.870 52.643 52.037 -0.439 0.000 0.623 194 A CB -0.783 17.943 19.000 -0.456 0.000 0.818 194 A HN 0.198 nan 8.150 nan 0.000 0.443 195 L N -1.176 119.737 121.223 -0.517 0.000 2.201 195 L HA -0.055 4.286 4.340 0.002 0.000 0.212 195 L C 1.699 178.399 176.870 -0.285 0.000 1.105 195 L CA 0.810 55.314 54.840 -0.560 0.000 0.775 195 L CB -0.192 41.298 42.059 -0.947 0.000 0.913 195 L HN 0.328 nan 8.230 nan 0.000 0.440 196 L N -1.148 119.931 121.223 -0.239 0.000 2.728 196 L HA 0.068 4.409 4.340 0.002 0.000 0.238 196 L C 2.036 178.817 176.870 -0.149 0.000 1.143 196 L CA -0.035 54.751 54.840 -0.091 0.000 0.937 196 L CB 0.014 42.005 42.059 -0.113 0.000 1.225 196 L HN 0.092 nan 8.230 nan 0.000 0.507 197 K N 0.209 120.420 120.400 -0.315 0.000 2.147 197 K HA -0.165 4.156 4.320 0.002 0.000 0.205 197 K C 1.230 177.647 176.600 -0.304 0.000 1.049 197 K CA 1.491 57.551 56.287 -0.379 0.000 0.936 197 K CB 0.044 32.194 32.500 -0.584 0.000 0.722 197 K HN 0.503 nan 8.250 nan 0.000 0.446 198 H N -0.996 118.065 119.070 -0.016 0.000 2.551 198 H HA 0.132 4.689 4.556 0.002 0.000 0.271 198 H C -0.225 175.148 175.328 0.075 0.000 0.984 198 H CA -0.661 55.398 56.048 0.019 0.000 1.164 198 H CB 0.604 30.371 29.762 0.009 0.000 1.437 198 H HN -0.133 nan 8.280 nan 0.000 0.550 199 V N 2.612 122.635 119.914 0.183 0.000 2.599 199 V HA -0.021 4.100 4.120 0.002 0.000 0.300 199 V C 0.322 176.569 176.094 0.255 0.000 1.034 199 V CA 0.254 62.708 62.300 0.256 0.000 1.115 199 V CB 0.537 32.541 31.823 0.303 0.000 0.934 199 V HN 0.253 nan 8.190 nan 0.000 0.485 200 K N 3.337 123.880 120.400 0.239 0.000 2.345 200 K HA 0.336 4.657 4.320 0.002 0.000 0.255 200 K C -0.306 176.372 176.600 0.130 0.000 0.934 200 K CA -0.672 55.715 56.287 0.168 0.000 0.801 200 K CB 1.470 34.022 32.500 0.086 0.000 1.137 200 K HN 0.841 nan 8.250 nan 0.000 0.424 201 H N 3.679 122.626 119.070 -0.204 0.000 3.091 201 H HA 0.027 4.585 4.556 0.002 0.000 0.289 201 H C 0.984 176.091 175.328 -0.368 0.000 0.995 201 H CA -0.013 55.614 56.048 -0.702 0.000 1.461 201 H CB 0.601 29.728 29.762 -1.059 0.000 1.510 201 H HN 0.484 nan 8.280 nan 0.000 0.546 202 M N 4.416 123.957 119.600 -0.099 0.000 2.117 202 M HA -0.135 4.346 4.480 0.002 0.000 0.262 202 M C 1.075 177.231 176.300 -0.239 0.000 1.065 202 M CA 1.122 56.343 55.300 -0.133 0.000 1.114 202 M CB 0.092 32.639 32.600 -0.088 0.000 1.361 202 M HN 0.754 nan 8.290 nan 0.000 0.408 203 L N 0.175 121.172 121.223 -0.377 0.000 3.608 203 L HA -0.265 4.077 4.340 0.002 0.000 0.422 203 L C -0.111 176.633 176.870 -0.211 0.000 1.260 203 L CA -0.227 54.360 54.840 -0.422 0.000 0.889 203 L CB -2.045 39.722 42.059 -0.487 0.000 1.821 203 L HN 0.316 nan 8.230 nan 0.000 0.884 204 L N -1.893 119.244 121.223 -0.143 0.000 2.845 204 L HA 0.552 4.893 4.340 0.002 0.000 0.223 204 L C 0.829 177.667 176.870 -0.054 0.000 1.981 204 L CA -0.993 53.792 54.840 -0.092 0.000 2.671 204 L CB 0.216 42.223 42.059 -0.088 0.000 2.610 204 L HN -0.028 nan 8.230 nan 0.000 0.629 205 L N -0.875 120.331 121.223 -0.028 0.000 2.891 205 L HA 0.379 4.721 4.340 0.002 0.000 0.216 205 L C -0.244 176.655 176.870 0.049 0.000 1.209 205 L CA -0.266 54.583 54.840 0.015 0.000 0.957 205 L CB 0.532 42.608 42.059 0.028 0.000 1.876 205 L HN 0.424 nan 8.230 nan 0.000 0.532 206 T N 0.082 114.710 114.554 0.125 0.000 3.504 206 T HA 0.221 4.572 4.350 0.002 0.000 0.286 206 T C -0.316 174.601 174.700 0.361 0.000 1.530 206 T CA -0.447 61.786 62.100 0.223 0.000 1.652 206 T CB -0.400 68.588 68.868 0.200 0.000 0.895 206 T HN 0.275 nan 8.240 nan 0.000 0.674 207 N N 1.863 120.814 118.700 0.419 0.000 3.124 207 N HA 0.116 4.857 4.740 0.002 0.000 0.284 207 N C 1.266 176.977 175.510 0.334 0.000 1.209 207 N CA -0.048 53.233 53.050 0.385 0.000 1.149 207 N CB 0.813 39.498 38.487 0.330 0.000 1.434 207 N HN 0.366 nan 8.380 nan 0.000 0.529 208 T N -0.473 114.170 114.554 0.148 0.000 2.821 208 T HA -0.063 4.289 4.350 0.002 0.000 0.267 208 T C 1.565 176.021 174.700 -0.406 0.000 1.046 208 T CA 1.032 62.881 62.100 -0.418 0.000 1.139 208 T CB -0.187 68.307 68.868 -0.623 0.000 0.871 208 T HN 0.330 nan 8.240 nan 0.000 0.454 209 F N 1.685 121.580 119.950 -0.092 0.000 2.075 209 F HA 0.027 4.555 4.527 0.003 0.000 0.297 209 F C 2.812 178.578 175.800 -0.057 0.000 1.113 209 F CA 1.255 59.274 58.000 0.032 0.000 1.218 209 F CB -0.960 38.133 39.000 0.156 0.000 0.984 209 F HN 0.232 nan 8.300 nan 0.000 0.472 210 G N -0.675 108.247 108.800 0.203 0.000 2.422 210 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 210 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 210 G C 1.840 176.460 174.900 -0.467 0.000 1.146 210 G CA 0.795 45.956 45.100 0.100 0.000 0.769 210 G HN 0.469 nan 8.290 nan 0.000 0.547 211 A N 0.848 123.194 122.820 -0.790 0.000 1.877 211 A HA 0.017 4.338 4.320 0.002 0.000 0.216 211 A C 2.394 179.634 177.584 -0.574 0.000 1.186 211 A CA 1.361 52.709 52.037 -1.148 0.000 0.620 211 A CB -0.365 17.987 19.000 -1.079 0.000 0.822 211 A HN 0.375 nan 8.150 nan 0.000 0.443 212 I N 0.061 120.381 120.570 -0.417 0.000 2.252 212 I HA -0.252 3.919 4.170 0.002 0.000 0.245 212 I C 2.116 178.182 176.117 -0.086 0.000 1.102 212 I CA 1.133 62.303 61.300 -0.216 0.000 1.385 212 I CB -0.455 37.434 38.000 -0.185 0.000 1.064 212 I HN 0.311 nan 8.210 nan 0.000 0.414 213 N N 0.304 118.969 118.700 -0.059 0.000 2.166 213 N HA -0.251 4.491 4.740 0.002 0.000 0.186 213 N C 1.839 177.354 175.510 0.009 0.000 1.019 213 N CA 1.420 54.472 53.050 0.004 0.000 0.856 213 N CB -0.490 38.026 38.487 0.048 0.000 0.993 213 N HN 0.426 nan 8.380 nan 0.000 0.426 214 Y N 1.944 122.134 120.300 -0.184 0.000 2.165 214 Y HA -0.196 4.355 4.550 0.002 0.000 0.286 214 Y C 2.286 178.135 175.900 -0.085 0.000 1.155 214 Y CA 1.252 59.266 58.100 -0.144 0.000 1.164 214 Y CB -0.319 37.957 38.460 -0.307 0.000 0.978 214 Y HN -0.215 nan 8.280 nan 0.000 0.513 215 V N 0.582 120.528 119.914 0.053 0.000 2.287 215 V HA -0.370 3.751 4.120 0.002 0.000 0.248 215 V C 2.701 178.848 176.094 0.088 0.000 1.053 215 V CA 1.921 64.234 62.300 0.020 0.000 1.027 215 V CB -1.615 30.244 31.823 0.060 0.000 0.646 215 V HN 0.599 nan 8.190 nan 0.000 0.447 216 A N 0.502 123.394 122.820 0.120 0.000 1.908 216 A HA -0.251 4.070 4.320 0.002 0.000 0.218 216 A C 2.448 180.083 177.584 0.086 0.000 1.181 216 A CA 2.846 54.972 52.037 0.148 0.000 0.627 216 A CB -0.834 18.198 19.000 0.054 0.000 0.818 216 A HN 0.662 nan 8.150 nan 0.000 0.445 217 T N -4.349 110.197 114.554 -0.014 0.000 3.040 217 T HA 0.116 4.467 4.350 0.002 0.000 0.252 217 T C 1.263 175.896 174.700 -0.113 0.000 1.064 217 T CA 0.995 63.069 62.100 -0.044 0.000 1.110 217 T CB 0.117 68.960 68.868 -0.042 0.000 0.921 217 T HN 0.341 nan 8.240 nan 0.000 0.480 218 E N 0.486 120.520 120.200 -0.277 0.000 2.490 218 E HA 0.298 4.649 4.350 0.002 0.000 0.209 218 E C 1.795 178.214 176.600 -0.301 0.000 0.971 218 E CA 0.222 56.383 56.400 -0.399 0.000 0.988 218 E CB 0.879 30.025 29.700 -0.924 0.000 1.029 218 E HN 0.437 nan 8.360 nan 0.000 0.496 219 V N -0.312 119.459 119.914 -0.239 0.000 3.013 219 V HA 0.116 4.237 4.120 0.002 0.000 0.238 219 V C 0.489 176.514 176.094 -0.115 0.000 1.161 219 V CA 0.271 62.425 62.300 -0.243 0.000 1.170 219 V CB 0.039 31.633 31.823 -0.381 0.000 0.917 219 V HN 0.014 nan 8.190 nan 0.000 0.478 220 F N 3.203 123.201 119.950 0.080 0.000 2.678 220 F HA 0.405 4.933 4.527 0.002 0.000 0.358 220 F C 0.810 176.650 175.800 0.068 0.000 1.256 220 F CA 0.157 58.243 58.000 0.144 0.000 1.278 220 F CB -0.574 38.467 39.000 0.068 0.000 1.681 220 F HN -0.020 nan 8.300 nan 0.000 0.661 221 R N 0.926 121.554 120.500 0.214 0.000 2.575 221 R HA 0.163 4.505 4.340 0.002 0.000 0.293 221 R C 1.008 177.382 176.300 0.123 0.000 0.983 221 R CA -0.706 55.471 56.100 0.127 0.000 0.887 221 R CB 1.858 32.202 30.300 0.073 0.000 1.184 221 R HN 0.393 nan 8.270 nan 0.000 0.445 222 E N 2.483 122.733 120.200 0.082 0.000 2.118 222 E HA -0.220 4.132 4.350 0.002 0.000 0.195 222 E C 1.109 177.751 176.600 0.070 0.000 0.992 222 E CA 1.572 58.009 56.400 0.062 0.000 0.804 222 E CB 0.425 30.145 29.700 0.034 0.000 0.741 222 E HN 0.578 nan 8.360 nan 0.000 0.458 223 E N 0.349 120.589 120.200 0.066 0.000 2.338 223 E HA -0.171 4.180 4.350 0.002 0.000 0.197 223 E C 1.574 178.226 176.600 0.085 0.000 1.007 223 E CA 0.683 57.122 56.400 0.065 0.000 0.849 223 E CB -0.107 29.623 29.700 0.050 0.000 0.774 223 E HN 0.417 nan 8.360 nan 0.000 0.506 224 L N -0.089 121.201 121.223 0.111 0.000 2.769 224 L HA 0.365 4.706 4.340 0.002 0.000 0.240 224 L C 1.146 178.150 176.870 0.223 0.000 1.163 224 L CA 0.235 55.160 54.840 0.142 0.000 0.962 224 L CB 0.382 42.508 42.059 0.112 0.000 1.258 224 L HN 0.324 nan 8.230 nan 0.000 0.513 225 G N 0.049 108.965 108.800 0.193 0.000 2.179 225 G HA2 -0.226 3.735 3.960 0.002 0.000 0.220 225 G HA3 -0.226 3.735 3.960 0.002 0.000 0.220 225 G C 0.444 175.411 174.900 0.112 0.000 0.990 225 G CA -0.142 45.077 45.100 0.198 0.000 0.646 225 G HN 0.442 nan 8.290 nan 0.000 0.517 226 A N 0.387 123.272 122.820 0.108 0.000 2.498 226 A HA 0.643 4.964 4.320 0.002 0.000 0.239 226 A C 0.716 178.233 177.584 -0.112 0.000 1.068 226 A CA 0.407 52.358 52.037 -0.143 0.000 0.766 226 A CB 0.179 19.226 19.000 0.078 0.000 1.003 226 A HN 0.514 nan 8.150 nan 0.000 0.497 227 R N 2.865 123.248 120.500 -0.196 0.000 2.255 227 R HA 0.303 4.644 4.340 0.002 0.000 0.326 227 R C -2.015 174.225 176.300 -0.101 0.000 0.986 227 R CA -1.637 54.389 56.100 -0.124 0.000 0.847 227 R CB 0.996 31.209 30.300 -0.147 0.000 1.111 227 R HN 0.474 nan 8.270 nan 0.000 0.452 228 P HA -0.210 nan 4.420 nan 0.000 0.217 228 P C 0.465 177.720 177.300 -0.075 0.000 1.148 228 P CA 1.275 64.340 63.100 -0.060 0.000 0.828 228 P CB 0.216 31.892 31.700 -0.040 0.000 0.783 229 D N -1.251 119.103 120.400 -0.078 0.000 2.349 229 D HA 0.069 4.710 4.640 0.002 0.000 0.215 229 D C 0.588 176.826 176.300 -0.103 0.000 1.016 229 D CA -0.008 53.944 54.000 -0.078 0.000 0.870 229 D CB -0.717 40.045 40.800 -0.063 0.000 0.917 229 D HN 0.039 nan 8.370 nan 0.000 0.524 230 A N 0.095 122.835 122.820 -0.134 0.000 2.340 230 A HA 0.491 4.812 4.320 0.002 0.000 0.268 230 A C 0.353 177.828 177.584 -0.182 0.000 1.100 230 A CA -0.453 51.480 52.037 -0.174 0.000 0.803 230 A CB 0.291 19.156 19.000 -0.225 0.000 1.043 230 A HN 0.116 nan 8.150 nan 0.000 0.488 231 T N 2.855 117.288 114.554 -0.202 0.000 2.834 231 T HA 0.195 4.547 4.350 0.002 0.000 0.298 231 T C 0.127 174.663 174.700 -0.273 0.000 0.966 231 T CA 0.315 62.283 62.100 -0.219 0.000 1.141 231 T CB 0.023 68.767 68.868 -0.207 0.000 0.905 231 T HN 0.518 nan 8.240 nan 0.000 0.535 232 K N 2.698 122.919 120.400 -0.298 0.000 2.258 232 K HA 0.521 4.842 4.320 0.002 0.000 0.284 232 K C -0.756 175.701 176.600 -0.238 0.000 1.051 232 K CA -0.549 55.512 56.287 -0.376 0.000 0.923 232 K CB 1.036 33.000 32.500 -0.894 0.000 1.046 232 K HN 0.280 nan 8.250 nan 0.000 0.474 233 V N 4.685 124.584 119.914 -0.024 0.000 2.709 233 V HA 0.415 4.536 4.120 0.002 0.000 0.308 233 V C -0.612 175.607 176.094 0.208 0.000 1.062 233 V CA -0.964 61.353 62.300 0.029 0.000 0.901 233 V CB 1.927 33.675 31.823 -0.125 0.000 1.003 233 V HN 0.654 nan 8.190 nan 0.000 0.425 234 L N 4.836 126.181 121.223 0.204 0.000 2.362 234 L HA 0.635 4.976 4.340 0.002 0.000 0.275 234 L C -1.028 175.986 176.870 0.241 0.000 0.998 234 L CA -0.528 54.432 54.840 0.201 0.000 0.820 234 L CB 1.916 44.075 42.059 0.168 0.000 1.270 234 L HN 0.550 nan 8.230 nan 0.000 0.415 235 I N 5.379 126.071 120.570 0.203 0.000 2.359 235 I HA 0.349 4.520 4.170 0.002 0.000 0.284 235 I C -0.429 175.868 176.117 0.300 0.000 1.018 235 I CA -0.373 61.103 61.300 0.294 0.000 1.173 235 I CB 1.471 39.666 38.000 0.326 0.000 1.326 235 I HN 0.418 nan 8.210 nan 0.000 0.462 236 I N 7.292 128.012 120.570 0.249 0.000 2.353 236 I HA 0.401 4.572 4.170 0.002 0.000 0.293 236 I C -0.209 176.055 176.117 0.244 0.000 0.992 236 I CA -0.302 61.123 61.300 0.208 0.000 1.268 236 I CB 1.158 39.195 38.000 0.063 0.000 1.387 236 I HN 0.371 nan 8.210 nan 0.000 0.478 237 I N 5.282 126.046 120.570 0.323 0.000 2.447 237 I HA 0.454 4.625 4.170 0.002 0.000 0.287 237 I C -0.206 176.092 176.117 0.303 0.000 1.023 237 I CA -0.243 61.214 61.300 0.262 0.000 1.083 237 I CB 2.024 40.182 38.000 0.263 0.000 1.245 237 I HN 0.508 nan 8.210 nan 0.000 0.434 238 T N 2.630 117.327 114.554 0.238 0.000 2.894 238 T HA 0.244 4.595 4.350 0.002 0.000 0.309 238 T C -0.513 174.392 174.700 0.342 0.000 1.208 238 T CA -0.498 61.785 62.100 0.305 0.000 1.016 238 T CB 1.629 70.724 68.868 0.378 0.000 1.192 238 T HN 0.771 nan 8.240 nan 0.000 0.491 239 D N 0.980 121.606 120.400 0.376 0.000 2.431 239 D HA 0.375 5.016 4.640 0.002 0.000 0.213 239 D C 0.608 177.116 176.300 0.347 0.000 1.130 239 D CA -0.075 54.155 54.000 0.385 0.000 0.834 239 D CB 0.336 41.339 40.800 0.339 0.000 0.985 239 D HN 0.796 nan 8.370 nan 0.000 0.504 240 G N -0.528 108.512 108.800 0.400 0.000 2.548 240 G HA2 0.318 4.279 3.960 0.002 0.000 0.301 240 G HA3 0.318 4.279 3.960 0.002 0.000 0.301 240 G C -1.394 173.687 174.900 0.302 0.000 1.349 240 G CA -0.874 44.317 45.100 0.151 0.000 0.792 240 G HN 0.023 nan 8.290 nan 0.000 0.481 241 E N -0.170 120.120 120.200 0.150 0.000 2.373 241 E HA 0.478 4.829 4.350 0.002 0.000 0.263 241 E C 0.636 177.389 176.600 0.256 0.000 1.073 241 E CA -0.084 56.470 56.400 0.257 0.000 0.894 241 E CB 1.403 31.201 29.700 0.164 0.000 1.008 241 E HN 0.706 nan 8.360 nan 0.000 0.420 242 A N 1.413 124.433 122.820 0.333 0.000 2.498 242 A HA 0.044 4.365 4.320 0.002 0.000 0.239 242 A C 1.042 178.795 177.584 0.282 0.000 1.068 242 A CA 0.137 52.374 52.037 0.335 0.000 0.766 242 A CB 0.041 19.336 19.000 0.492 0.000 1.003 242 A HN 0.751 nan 8.150 nan 0.000 0.497 243 T N -1.258 113.442 114.554 0.243 0.000 3.086 243 T HA 0.171 4.522 4.350 0.002 0.000 0.250 243 T C 0.253 175.057 174.700 0.172 0.000 1.074 243 T CA 0.467 62.671 62.100 0.174 0.000 0.988 243 T CB -0.409 68.535 68.868 0.126 0.000 0.988 243 T HN 0.794 nan 8.240 nan 0.000 0.530 244 D N 1.523 122.072 120.400 0.248 0.000 2.616 244 D HA 0.664 5.305 4.640 0.002 0.000 0.260 244 D C 0.032 176.397 176.300 0.108 0.000 1.158 244 D CA -0.655 53.455 54.000 0.183 0.000 1.085 244 D CB 1.327 42.254 40.800 0.211 0.000 1.222 244 D HN 0.312 nan 8.370 nan 0.000 0.626 245 S N -3.145 112.423 115.700 -0.219 0.000 2.880 245 S HA 0.842 5.314 4.470 0.002 0.000 0.308 245 S C 0.471 174.460 174.600 -1.017 0.000 1.195 245 S CA -0.130 57.561 58.200 -0.848 0.000 0.866 245 S CB 1.221 64.184 63.200 -0.395 0.000 1.254 245 S HN 1.584 nan 8.310 nan 0.000 0.571 246 G N 1.028 109.291 108.800 -0.895 0.000 2.395 246 G HA2 0.188 4.149 3.960 0.002 0.000 0.201 246 G HA3 0.188 4.149 3.960 0.002 0.000 0.201 246 G C -1.086 173.663 174.900 -0.252 0.000 1.206 246 G CA 0.164 45.014 45.100 -0.417 0.000 1.210 246 G HN 1.891 nan 8.290 nan 0.000 0.557 247 N N -1.102 117.639 118.700 0.069 0.000 2.732 247 N HA 0.642 5.383 4.740 0.002 0.000 0.259 247 N C -0.027 175.671 175.510 0.314 0.000 1.402 247 N CA -0.404 52.797 53.050 0.253 0.000 0.829 247 N CB 1.412 39.965 38.487 0.110 0.000 1.495 247 N HN 1.438 nan 8.380 nan 0.000 0.511 248 I N -3.646 117.071 120.570 0.245 0.000 3.654 248 I HA 0.489 4.660 4.170 0.002 0.000 0.337 248 I C -0.378 175.782 176.117 0.071 0.000 1.568 248 I CA -0.489 60.903 61.300 0.154 0.000 1.115 248 I CB 0.236 38.314 38.000 0.131 0.000 1.300 248 I HN 0.258 nan 8.210 nan 0.000 0.471 249 D N 2.797 123.234 120.400 0.062 0.000 2.158 249 D HA -0.209 4.432 4.640 0.002 0.000 0.197 249 D C 2.279 178.584 176.300 0.009 0.000 0.995 249 D CA 1.856 55.871 54.000 0.025 0.000 0.846 249 D CB 0.162 40.976 40.800 0.023 0.000 0.941 249 D HN 0.623 nan 8.370 nan 0.000 0.456 250 A N 0.404 123.235 122.820 0.019 0.000 2.070 250 A HA 0.071 4.392 4.320 0.002 0.000 0.220 250 A C 2.034 179.611 177.584 -0.011 0.000 1.159 250 A CA 1.611 53.651 52.037 0.006 0.000 0.656 250 A CB -0.175 18.837 19.000 0.019 0.000 0.800 250 A HN 0.220 nan 8.150 nan 0.000 0.453 251 A N -1.542 121.271 122.820 -0.011 0.000 2.423 251 A HA 0.374 4.696 4.320 0.002 0.000 0.246 251 A C 1.511 179.053 177.584 -0.069 0.000 1.278 251 A CA 0.317 52.333 52.037 -0.034 0.000 0.903 251 A CB -0.074 18.920 19.000 -0.011 0.000 0.997 251 A HN 0.202 nan 8.150 nan 0.000 0.510 252 K N 0.860 121.221 120.400 -0.064 0.000 2.209 252 K HA -0.069 4.252 4.320 0.002 0.000 0.204 252 K C 0.494 177.026 176.600 -0.113 0.000 1.048 252 K CA 1.198 57.436 56.287 -0.082 0.000 0.940 252 K CB -0.055 32.409 32.500 -0.061 0.000 0.729 252 K HN 0.368 nan 8.250 nan 0.000 0.451 253 D N -0.276 120.051 120.400 -0.123 0.000 2.340 253 D HA 0.054 4.695 4.640 0.002 0.000 0.220 253 D C 0.030 176.209 176.300 -0.202 0.000 1.039 253 D CA 0.249 54.160 54.000 -0.148 0.000 0.866 253 D CB 0.155 40.872 40.800 -0.140 0.000 0.913 253 D HN 0.182 nan 8.370 nan 0.000 0.523 254 I N 1.238 121.680 120.570 -0.213 0.000 2.385 254 I HA 0.182 4.353 4.170 0.002 0.000 0.294 254 I C 0.534 176.536 176.117 -0.192 0.000 0.988 254 I CA -0.728 60.425 61.300 -0.246 0.000 1.265 254 I CB 1.771 39.637 38.000 -0.223 0.000 1.388 254 I HN -0.340 nan 8.210 nan 0.000 0.480 255 I N 6.653 127.127 120.570 -0.160 0.000 2.436 255 I HA 0.159 4.331 4.170 0.002 0.000 0.289 255 I C 0.191 176.247 176.117 -0.102 0.000 1.083 255 I CA 0.076 61.283 61.300 -0.156 0.000 1.372 255 I CB 0.027 38.049 38.000 0.037 0.000 1.408 255 I HN 0.469 nan 8.210 nan 0.000 0.516 256 R N 6.128 126.455 120.500 -0.287 0.000 2.337 256 R HA 0.457 4.798 4.340 0.002 0.000 0.319 256 R C -1.376 174.846 176.300 -0.130 0.000 0.954 256 R CA -0.646 55.382 56.100 -0.121 0.000 0.840 256 R CB 1.298 31.526 30.300 -0.121 0.000 1.164 256 R HN 0.403 nan 8.270 nan 0.000 0.472 257 Y N 2.451 122.871 120.300 0.201 0.000 2.352 257 Y HA 0.482 5.033 4.550 0.002 0.000 0.326 257 Y C 0.235 176.233 175.900 0.164 0.000 1.166 257 Y CA -0.750 57.508 58.100 0.263 0.000 1.182 257 Y CB 1.485 40.113 38.460 0.281 0.000 1.216 257 Y HN 0.432 nan 8.280 nan 0.000 0.474 258 I N 4.006 124.740 120.570 0.273 0.000 2.533 258 I HA 0.488 4.660 4.170 0.002 0.000 0.290 258 I C -1.527 174.654 176.117 0.107 0.000 1.056 258 I CA -0.675 60.725 61.300 0.167 0.000 1.057 258 I CB 1.138 39.211 38.000 0.122 0.000 1.240 258 I HN 0.517 nan 8.210 nan 0.000 0.423 259 I N 7.303 127.911 120.570 0.064 0.000 2.354 259 I HA 0.428 4.599 4.170 0.002 0.000 0.286 259 I C 0.407 176.460 176.117 -0.107 0.000 1.007 259 I CA -0.448 60.829 61.300 -0.038 0.000 1.167 259 I CB 1.504 39.464 38.000 -0.065 0.000 1.320 259 I HN 0.641 nan 8.210 nan 0.000 0.458 260 G N 7.644 116.295 108.800 -0.249 0.000 2.335 260 G HA2 0.730 4.691 3.960 0.002 0.000 0.314 260 G HA3 0.730 4.691 3.960 0.002 0.000 0.314 260 G C -0.610 174.160 174.900 -0.217 0.000 1.129 260 G CA -0.363 44.464 45.100 -0.456 0.000 0.912 260 G HN 0.501 nan 8.290 nan 0.000 0.443 261 I N 2.023 122.585 120.570 -0.013 0.000 2.465 261 I HA 0.710 4.881 4.170 0.002 0.000 0.291 261 I C 0.727 176.791 176.117 -0.089 0.000 1.014 261 I CA -0.292 60.860 61.300 -0.246 0.000 1.093 261 I CB 1.828 39.327 38.000 -0.836 0.000 1.267 261 I HN 0.928 nan 8.210 nan 0.000 0.431 262 G N 5.279 114.021 108.800 -0.096 0.000 2.610 262 G HA2 -0.203 3.758 3.960 0.002 0.000 0.304 262 G HA3 -0.203 3.758 3.960 0.002 0.000 0.304 262 G C 0.300 175.195 174.900 -0.009 0.000 1.309 262 G CA -0.005 45.062 45.100 -0.055 0.000 0.906 262 G HN 0.886 nan 8.290 nan 0.000 0.521 263 K N -0.670 119.682 120.400 -0.080 0.000 2.362 263 K HA 0.005 4.326 4.320 0.002 0.000 0.200 263 K C 1.617 178.213 176.600 -0.007 0.000 1.046 263 K CA 1.844 58.111 56.287 -0.034 0.000 0.952 263 K CB -0.197 32.292 32.500 -0.018 0.000 0.753 263 K HN 0.753 nan 8.250 nan 0.000 0.466 264 H N -0.724 118.250 119.070 -0.159 0.000 2.559 264 H HA 0.011 4.568 4.556 0.003 0.000 0.273 264 H C 0.056 175.047 175.328 -0.561 0.000 1.000 264 H CA 0.223 56.043 56.048 -0.381 0.000 1.195 264 H CB 0.045 29.490 29.762 -0.528 0.000 1.368 264 H HN 0.173 nan 8.280 nan 0.000 0.592 265 F N 0.394 120.417 119.950 0.122 0.000 2.855 265 F HA 0.181 4.710 4.527 0.002 0.000 0.317 265 F C 1.304 177.133 175.800 0.048 0.000 1.169 265 F CA -0.293 57.753 58.000 0.078 0.000 1.299 265 F CB 0.373 39.408 39.000 0.057 0.000 0.962 265 F HN 0.056 nan 8.300 nan 0.000 0.506 266 Q N -0.028 119.858 119.800 0.143 0.000 2.167 266 Q HA -0.053 4.289 4.340 0.002 0.000 0.202 266 Q C 1.094 177.149 176.000 0.090 0.000 0.970 266 Q CA 1.307 57.169 55.803 0.099 0.000 0.855 266 Q CB -0.027 28.749 28.738 0.064 0.000 0.911 266 Q HN 0.432 nan 8.270 nan 0.000 0.438 267 T N -2.372 112.237 114.554 0.093 0.000 2.909 267 T HA 0.221 4.572 4.350 0.002 0.000 0.286 267 T C 0.676 175.427 174.700 0.085 0.000 1.002 267 T CA -0.765 61.379 62.100 0.072 0.000 1.074 267 T CB 2.104 71.004 68.868 0.052 0.000 0.984 267 T HN 0.049 nan 8.240 nan 0.000 0.495 268 K N 1.050 121.485 120.400 0.058 0.000 2.074 268 K HA -0.229 4.092 4.320 0.002 0.000 0.209 268 K C 1.783 178.402 176.600 0.032 0.000 1.048 268 K CA 2.011 58.326 56.287 0.046 0.000 0.926 268 K CB -0.178 32.339 32.500 0.029 0.000 0.713 268 K HN 0.727 nan 8.250 nan 0.000 0.444 269 E N 0.437 120.655 120.200 0.030 0.000 2.051 269 E HA -0.179 4.172 4.350 0.002 0.000 0.192 269 E C 2.095 178.723 176.600 0.048 0.000 0.991 269 E CA 1.815 58.226 56.400 0.017 0.000 0.799 269 E CB -0.196 29.515 29.700 0.018 0.000 0.748 269 E HN 0.515 nan 8.360 nan 0.000 0.449 270 S N 0.562 116.323 115.700 0.102 0.000 2.368 270 S HA -0.257 4.215 4.470 0.002 0.000 0.225 270 S C 1.991 176.793 174.600 0.338 0.000 1.030 270 S CA 1.113 59.431 58.200 0.198 0.000 0.999 270 S CB -0.382 62.921 63.200 0.171 0.000 0.844 270 S HN 0.228 nan 8.310 nan 0.000 0.459 271 Q N 1.083 121.038 119.800 0.259 0.000 2.084 271 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 271 Q C 2.265 178.270 176.000 0.009 0.000 0.978 271 Q CA 1.675 57.572 55.803 0.158 0.000 0.844 271 Q CB -0.295 28.512 28.738 0.115 0.000 0.898 271 Q HN 0.723 nan 8.270 nan 0.000 0.426 272 E N 0.005 120.116 120.200 -0.148 0.000 2.268 272 E HA -0.146 4.205 4.350 0.002 0.000 0.195 272 E C 2.036 178.447 176.600 -0.315 0.000 0.995 272 E CA 1.410 57.480 56.400 -0.549 0.000 0.836 272 E CB -0.062 29.389 29.700 -0.415 0.000 0.763 272 E HN 0.479 nan 8.360 nan 0.000 0.491 273 T N -0.745 113.775 114.554 -0.055 0.000 2.929 273 T HA -0.101 4.250 4.350 0.002 0.000 0.271 273 T C 1.769 176.477 174.700 0.013 0.000 1.085 273 T CA 0.676 62.785 62.100 0.015 0.000 1.125 273 T CB -0.180 68.780 68.868 0.153 0.000 0.874 273 T HN 0.113 nan 8.240 nan 0.000 0.494 274 L N -0.424 120.860 121.223 0.102 0.000 2.418 274 L HA 0.140 4.481 4.340 0.002 0.000 0.218 274 L C 2.673 179.634 176.870 0.151 0.000 1.125 274 L CA 0.665 55.624 54.840 0.198 0.000 0.835 274 L CB -0.638 41.498 42.059 0.128 0.000 0.953 274 L HN 0.437 nan 8.230 nan 0.000 0.454 275 H N 1.139 120.162 119.070 -0.078 0.000 2.387 275 H HA -0.177 4.380 4.556 0.002 0.000 0.299 275 H C 2.078 177.311 175.328 -0.158 0.000 1.090 275 H CA 1.385 57.386 56.048 -0.078 0.000 1.332 275 H CB 0.138 29.867 29.762 -0.054 0.000 1.386 275 H HN 0.403 nan 8.280 nan 0.000 0.516 276 K N 0.744 121.034 120.400 -0.184 0.000 2.280 276 K HA -0.121 4.200 4.320 0.002 0.000 0.202 276 K C 1.051 177.422 176.600 -0.382 0.000 1.047 276 K CA 1.460 57.550 56.287 -0.328 0.000 0.942 276 K CB -0.138 32.090 32.500 -0.454 0.000 0.739 276 K HN 0.164 nan 8.250 nan 0.000 0.457 277 F N 1.495 121.379 119.950 -0.110 0.000 2.569 277 F HA 0.295 4.823 4.527 0.002 0.000 0.295 277 F C 1.347 177.069 175.800 -0.131 0.000 1.115 277 F CA -0.295 57.606 58.000 -0.164 0.000 1.450 277 F CB -0.072 38.816 39.000 -0.186 0.000 1.107 277 F HN 0.055 nan 8.300 nan 0.000 0.563 278 A N -0.496 122.343 122.820 0.032 0.000 2.281 278 A HA 0.636 4.957 4.320 0.002 0.000 0.329 278 A C 0.524 177.974 177.584 -0.223 0.000 1.122 278 A CA -0.486 51.509 52.037 -0.068 0.000 0.850 278 A CB 0.315 19.314 19.000 -0.002 0.000 1.207 278 A HN 0.036 nan 8.150 nan 0.000 0.495 279 S N -0.209 115.179 115.700 -0.520 0.000 2.606 279 S HA 0.265 4.736 4.470 0.002 0.000 0.257 279 S C 0.028 174.359 174.600 -0.449 0.000 1.327 279 S CA -0.083 57.649 58.200 -0.781 0.000 0.984 279 S CB 0.241 62.445 63.200 -1.659 0.000 0.941 279 S HN 0.547 nan 8.310 nan 0.000 0.576 280 K N 1.744 121.991 120.400 -0.256 0.000 2.207 280 K HA 0.470 4.791 4.320 0.002 0.000 0.255 280 K C -2.577 174.169 176.600 0.244 0.000 0.941 280 K CA -1.782 54.526 56.287 0.034 0.000 0.825 280 K CB 1.082 33.568 32.500 -0.024 0.000 1.119 280 K HN 0.383 nan 8.250 nan 0.000 0.430 281 P HA 0.116 nan 4.420 nan 0.000 0.282 281 P C 0.005 177.350 177.300 0.075 0.000 1.249 281 P CA -0.332 62.821 63.100 0.088 0.000 0.806 281 P CB 1.527 33.239 31.700 0.021 0.000 0.984 282 A N 2.885 125.650 122.820 -0.092 0.000 1.986 282 A HA -0.218 4.104 4.320 0.002 0.000 0.220 282 A C 2.158 179.641 177.584 -0.169 0.000 1.171 282 A CA 2.406 54.281 52.037 -0.270 0.000 0.640 282 A CB -1.624 16.852 19.000 -0.874 0.000 0.811 282 A HN 0.689 nan 8.150 nan 0.000 0.451 283 S N -0.388 115.243 115.700 -0.116 0.000 2.442 283 S HA -0.173 4.299 4.470 0.002 0.000 0.236 283 S C 1.676 176.213 174.600 -0.105 0.000 1.007 283 S CA 1.534 59.684 58.200 -0.084 0.000 0.965 283 S CB -0.157 63.010 63.200 -0.055 0.000 0.773 283 S HN 0.674 nan 8.310 nan 0.000 0.504 284 E N 0.897 120.991 120.200 -0.176 0.000 2.102 284 E HA 0.156 4.507 4.350 0.002 0.000 0.190 284 E C 1.123 177.508 176.600 -0.358 0.000 0.971 284 E CA 0.778 56.967 56.400 -0.353 0.000 0.821 284 E CB -0.395 28.901 29.700 -0.674 0.000 0.777 284 E HN 0.559 nan 8.360 nan 0.000 0.460 285 F N -0.138 119.750 119.950 -0.103 0.000 2.746 285 F HA 0.288 4.817 4.527 0.003 0.000 0.297 285 F C 0.223 176.001 175.800 -0.037 0.000 1.113 285 F CA -0.093 57.783 58.000 -0.207 0.000 1.367 285 F CB 0.795 39.553 39.000 -0.403 0.000 1.111 285 F HN -0.205 nan 8.300 nan 0.000 0.590 286 V N 2.614 122.574 119.914 0.076 0.000 2.347 286 V HA 0.309 4.430 4.120 0.002 0.000 0.280 286 V C -0.316 175.792 176.094 0.024 0.000 1.021 286 V CA -0.880 61.444 62.300 0.039 0.000 0.847 286 V CB 1.076 32.877 31.823 -0.038 0.000 0.990 286 V HN -0.101 nan 8.190 nan 0.000 0.444 287 K N 5.551 125.967 120.400 0.026 0.000 2.235 287 K HA 0.591 4.913 4.320 0.002 0.000 0.266 287 K C -0.957 175.593 176.600 -0.083 0.000 0.980 287 K CA -0.625 55.651 56.287 -0.018 0.000 0.849 287 K CB 2.375 34.870 32.500 -0.009 0.000 1.098 287 K HN 0.363 nan 8.250 nan 0.000 0.445 288 I N 4.491 125.012 120.570 -0.081 0.000 2.355 288 I HA 0.284 4.456 4.170 0.002 0.000 0.288 288 I C -0.491 175.572 176.117 -0.090 0.000 0.999 288 I CA -1.048 60.190 61.300 -0.104 0.000 1.163 288 I CB 0.863 38.831 38.000 -0.053 0.000 1.316 288 I HN 0.297 nan 8.210 nan 0.000 0.454 289 L N 6.375 127.522 121.223 -0.126 0.000 2.313 289 L HA 0.360 4.701 4.340 0.002 0.000 0.283 289 L C 1.185 177.985 176.870 -0.118 0.000 1.013 289 L CA -0.209 54.545 54.840 -0.143 0.000 0.816 289 L CB 1.318 43.239 42.059 -0.231 0.000 1.236 289 L HN 0.520 nan 8.230 nan 0.000 0.419 290 D N -0.361 119.992 120.400 -0.078 0.000 2.277 290 D HA -0.036 4.605 4.640 0.002 0.000 0.208 290 D C 0.556 176.817 176.300 -0.064 0.000 0.962 290 D CA 0.806 54.779 54.000 -0.044 0.000 0.865 290 D CB 0.051 40.843 40.800 -0.014 0.000 0.939 290 D HN 0.501 nan 8.370 nan 0.000 0.510 291 T N -4.519 109.976 114.554 -0.099 0.000 2.896 291 T HA 0.447 4.798 4.350 0.002 0.000 0.297 291 T C 0.341 174.954 174.700 -0.145 0.000 1.108 291 T CA -0.899 61.167 62.100 -0.057 0.000 1.004 291 T CB 0.641 69.517 68.868 0.013 0.000 1.159 291 T HN -0.160 nan 8.240 nan 0.000 0.499 292 F N 0.475 120.390 119.950 -0.058 0.000 2.365 292 F HA 0.104 4.632 4.527 0.002 0.000 0.300 292 F C 2.297 178.040 175.800 -0.096 0.000 1.090 292 F CA 0.721 58.671 58.000 -0.083 0.000 1.408 292 F CB -0.337 38.625 39.000 -0.063 0.000 1.060 292 F HN 0.598 nan 8.300 nan 0.000 0.534 293 E N 0.225 120.475 120.200 0.084 0.000 2.268 293 E HA -0.130 4.221 4.350 0.002 0.000 0.195 293 E C 1.764 178.337 176.600 -0.045 0.000 0.995 293 E CA 0.688 57.102 56.400 0.024 0.000 0.836 293 E CB -0.187 29.529 29.700 0.027 0.000 0.763 293 E HN 0.138 nan 8.360 nan 0.000 0.491 294 K N 0.132 120.478 120.400 -0.091 0.000 2.486 294 K HA 0.025 4.346 4.320 0.002 0.000 0.194 294 K C 1.746 178.211 176.600 -0.226 0.000 1.033 294 K CA 0.236 56.441 56.287 -0.137 0.000 1.004 294 K CB 0.015 32.435 32.500 -0.134 0.000 0.798 294 K HN 0.256 nan 8.250 nan 0.000 0.495 295 L N 0.772 121.826 121.223 -0.282 0.000 2.127 295 L HA -0.225 4.116 4.340 0.002 0.000 0.211 295 L C 1.818 178.385 176.870 -0.505 0.000 1.089 295 L CA 1.392 55.940 54.840 -0.487 0.000 0.757 295 L CB -0.270 41.453 42.059 -0.560 0.000 0.899 295 L HN 0.052 nan 8.230 nan 0.000 0.434 296 K N -0.365 119.798 120.400 -0.397 0.000 2.283 296 K HA -0.120 4.201 4.320 0.002 0.000 0.202 296 K C 1.380 177.686 176.600 -0.489 0.000 1.048 296 K CA 0.823 56.757 56.287 -0.588 0.000 0.948 296 K CB -0.173 32.281 32.500 -0.078 0.000 0.742 296 K HN 0.198 nan 8.250 nan 0.000 0.458 297 D N 0.228 120.460 120.400 -0.280 0.000 2.371 297 D HA -0.046 4.595 4.640 0.002 0.000 0.221 297 D C 1.159 177.373 176.300 -0.144 0.000 0.986 297 D CA 0.698 54.605 54.000 -0.154 0.000 0.899 297 D CB 0.140 40.877 40.800 -0.106 0.000 0.902 297 D HN 0.198 nan 8.370 nan 0.000 0.530 298 L N -0.625 120.460 121.223 -0.230 0.000 2.529 298 L HA 0.052 4.393 4.340 0.002 0.000 0.223 298 L C 1.638 178.532 176.870 0.040 0.000 1.113 298 L CA -0.052 54.737 54.840 -0.086 0.000 0.861 298 L CB -0.090 41.946 42.059 -0.039 0.000 1.012 298 L HN -0.105 nan 8.230 nan 0.000 0.461 299 F N 0.635 120.651 119.950 0.110 0.000 2.102 299 F HA -0.199 4.328 4.527 0.000 0.000 0.298 299 F C 2.676 178.489 175.800 0.022 0.000 1.105 299 F CA 1.508 59.542 58.000 0.057 0.000 1.239 299 F CB -1.496 37.523 39.000 0.030 0.000 0.991 299 F HN -0.018 nan 8.300 nan 0.000 0.474 300 T N -0.565 114.116 114.554 0.211 0.000 2.720 300 T HA -0.259 4.092 4.350 0.002 0.000 0.268 300 T C 1.888 176.631 174.700 0.071 0.000 1.037 300 T CA 1.700 63.868 62.100 0.113 0.000 1.144 300 T CB -0.369 68.546 68.868 0.077 0.000 0.864 300 T HN 0.385 nan 8.240 nan 0.000 0.444 301 E N 0.607 120.838 120.200 0.052 0.000 2.051 301 E HA -0.101 4.250 4.350 0.002 0.000 0.192 301 E C 2.260 178.865 176.600 0.009 0.000 0.991 301 E CA 0.821 57.229 56.400 0.013 0.000 0.799 301 E CB -0.250 29.444 29.700 -0.010 0.000 0.748 301 E HN 0.453 nan 8.360 nan 0.000 0.449 302 L N 0.664 121.912 121.223 0.042 0.000 2.046 302 L HA -0.230 4.111 4.340 0.002 0.000 0.208 302 L C 2.483 179.396 176.870 0.071 0.000 1.077 302 L CA 1.511 56.378 54.840 0.044 0.000 0.747 302 L CB -0.132 41.989 42.059 0.102 0.000 0.896 302 L HN 0.225 nan 8.230 nan 0.000 0.432 303 Q N -0.388 119.457 119.800 0.074 0.000 2.170 303 Q HA -0.229 4.112 4.340 0.002 0.000 0.203 303 Q C 1.933 177.978 176.000 0.074 0.000 0.976 303 Q CA 1.558 57.401 55.803 0.068 0.000 0.858 303 Q CB 0.053 28.822 28.738 0.052 0.000 0.907 303 Q HN 0.475 nan 8.270 nan 0.000 0.433 304 K N 0.154 120.579 120.400 0.043 0.000 2.459 304 K HA 0.021 4.342 4.320 0.002 0.000 0.193 304 K C -0.059 176.533 176.600 -0.014 0.000 1.030 304 K CA 0.153 56.452 56.287 0.019 0.000 1.026 304 K CB 0.372 32.874 32.500 0.003 0.000 0.809 304 K HN -0.057 nan 8.250 nan 0.000 0.504 305 K N 1.360 121.740 120.400 -0.033 0.000 2.448 305 K HA 0.098 4.419 4.320 0.002 0.000 0.278 305 K C 0.072 176.555 176.600 -0.194 0.000 1.009 305 K CA 0.458 56.631 56.287 -0.191 0.000 0.995 305 K CB 0.541 32.837 32.500 -0.340 0.000 0.917 305 K HN 0.081 nan 8.250 nan 0.000 0.481 306 I N 4.243 124.650 120.570 -0.272 0.000 2.439 306 I HA 0.177 4.348 4.170 0.002 0.000 0.283 306 I C -0.259 175.721 176.117 -0.227 0.000 1.023 306 I CA -0.856 60.352 61.300 -0.153 0.000 1.100 306 I CB 0.695 38.660 38.000 -0.059 0.000 1.238 306 I HN 0.423 nan 8.210 nan 0.000 0.445 307 Y N 0.000 120.315 120.300 0.025 0.000 2.660 307 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 307 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 307 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758