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 1xdg_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 VI 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 0.000 174.798 174.900 -0.171 0.000 0.946 128 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 129 N N -0.048 118.550 118.700 -0.171 0.000 2.499 129 N HA 0.552 5.293 4.740 0.002 0.000 0.281 129 N C -0.657 174.692 175.510 -0.269 0.000 1.098 129 N CA -0.121 52.792 53.050 -0.227 0.000 0.979 129 N CB 1.999 40.383 38.487 -0.172 0.000 1.121 129 N HN 0.313 nan 8.380 nan 0.000 0.466 130 V N 1.745 121.428 119.914 -0.384 0.000 2.444 130 V HA 0.226 4.347 4.120 0.002 0.000 0.294 130 V C -0.698 175.240 176.094 -0.260 0.000 1.022 130 V CA -0.817 61.291 62.300 -0.320 0.000 0.850 130 V CB 1.794 33.368 31.823 -0.414 0.000 0.992 130 V HN 0.470 nan 8.190 nan 0.000 0.426 131 D N 4.443 124.744 120.400 -0.166 0.000 2.412 131 D HA 0.468 5.109 4.640 0.002 0.000 0.224 131 D C -0.518 175.872 176.300 0.150 0.000 1.093 131 D CA 0.060 53.959 54.000 -0.169 0.000 0.850 131 D CB 1.870 42.467 40.800 -0.338 0.000 1.046 131 D HN 0.403 nan 8.370 nan 0.000 0.507 132 L N 2.713 123.994 121.223 0.096 0.000 2.307 132 L HA 0.530 4.871 4.340 0.002 0.000 0.284 132 L C -1.147 175.753 176.870 0.051 0.000 1.023 132 L CA -0.687 54.194 54.840 0.069 0.000 0.810 132 L CB 1.386 43.372 42.059 -0.122 0.000 1.231 132 L HN 0.026 nan 8.230 nan 0.000 0.423 133 V N 5.149 125.065 119.914 0.004 0.000 2.448 133 V HA 0.368 4.489 4.120 0.002 0.000 0.295 133 V C -0.447 175.592 176.094 -0.092 0.000 1.025 133 V CA -0.386 61.837 62.300 -0.129 0.000 0.859 133 V CB 1.470 33.173 31.823 -0.201 0.000 0.988 133 V HN 0.487 nan 8.190 nan 0.000 0.431 134 F N 5.231 125.237 119.950 0.092 0.000 2.424 134 F HA 0.481 5.009 4.527 0.002 0.000 0.356 134 F C 0.003 175.928 175.800 0.207 0.000 1.110 134 F CA -0.387 57.713 58.000 0.167 0.000 1.161 134 F CB 1.319 40.407 39.000 0.147 0.000 1.115 134 F HN 0.305 nan 8.300 nan 0.000 0.507 135 L N 7.600 129.064 121.223 0.401 0.000 2.301 135 L HA 0.468 4.809 4.340 0.002 0.000 0.278 135 L C -1.007 176.167 176.870 0.507 0.000 1.022 135 L CA -0.725 54.304 54.840 0.315 0.000 0.854 135 L CB -0.129 41.978 42.059 0.080 0.000 1.226 135 L HN 0.402 nan 8.230 nan 0.000 0.429 136 F N 1.370 121.546 119.950 0.376 0.000 2.469 136 F HA 0.553 5.081 4.527 0.002 0.000 0.332 136 F C 0.081 175.970 175.800 0.148 0.000 1.103 136 F CA -1.022 57.147 58.000 0.283 0.000 0.979 136 F CB 0.805 39.862 39.000 0.095 0.000 1.137 136 F HN 0.378 nan 8.300 nan 0.000 0.463 137 D N 2.547 122.970 120.400 0.040 0.000 2.401 137 D HA 0.187 4.828 4.640 0.002 0.000 0.254 137 D C 0.543 176.791 176.300 -0.087 0.000 1.192 137 D CA 0.329 54.070 54.000 -0.432 0.000 0.885 137 D CB 1.585 42.320 40.800 -0.109 0.000 1.147 137 D HN 0.942 nan 8.370 nan 0.000 0.478 138 G N 2.285 110.951 108.800 -0.224 0.000 4.044 138 G HA2 0.120 4.081 3.960 0.002 0.000 0.297 138 G HA3 0.120 4.081 3.960 0.002 0.000 0.297 138 G C 0.487 175.426 174.900 0.065 0.000 1.101 138 G CA -0.162 44.962 45.100 0.038 0.000 0.884 138 G HN 0.477 nan 8.290 nan 0.000 0.538 139 S N -0.159 115.539 115.700 -0.005 0.000 2.600 139 S HA 0.216 4.687 4.470 0.002 0.000 0.265 139 S C 1.832 176.457 174.600 0.043 0.000 1.325 139 S CA -0.046 58.143 58.200 -0.018 0.000 1.002 139 S CB 0.924 64.093 63.200 -0.051 0.000 0.921 139 S HN 0.414 nan 8.310 nan 0.000 0.554 140 M N 0.766 120.329 119.600 -0.062 0.000 2.549 140 M HA -0.031 4.450 4.480 0.002 0.000 0.260 140 M C 1.619 177.899 176.300 -0.033 0.000 1.076 140 M CA 1.487 56.722 55.300 -0.108 0.000 1.090 140 M CB -0.921 31.609 32.600 -0.117 0.000 1.418 140 M HN 0.732 nan 8.290 nan 0.000 0.486 141 S N 1.373 117.083 115.700 0.016 0.000 2.428 141 S HA 0.108 4.579 4.470 0.002 0.000 0.230 141 S C 0.917 175.573 174.600 0.094 0.000 1.014 141 S CA 0.140 58.379 58.200 0.065 0.000 0.957 141 S CB -0.836 62.413 63.200 0.082 0.000 0.784 141 S HN 0.583 nan 8.310 nan 0.000 0.499 142 L N 2.743 124.040 121.223 0.123 0.000 2.360 142 L HA 0.234 4.575 4.340 0.002 0.000 0.276 142 L C 0.659 177.591 176.870 0.103 0.000 1.121 142 L CA -0.412 54.496 54.840 0.114 0.000 0.845 142 L CB 0.397 42.556 42.059 0.168 0.000 1.143 142 L HN 0.221 nan 8.230 nan 0.000 0.452 143 Q N 4.326 124.121 119.800 -0.009 0.000 2.417 143 Q HA 0.117 4.458 4.340 0.002 0.000 0.241 143 Q C -1.474 174.537 176.000 0.019 0.000 1.008 143 Q CA -1.605 54.191 55.803 -0.013 0.000 0.901 143 Q CB 0.761 29.463 28.738 -0.059 0.000 1.259 143 Q HN 0.317 nan 8.270 nan 0.000 0.489 144 P HA -0.180 nan 4.420 nan 0.000 0.216 144 P C 0.654 177.982 177.300 0.046 0.000 1.150 144 P CA 1.546 64.693 63.100 0.078 0.000 0.837 144 P CB 0.149 31.877 31.700 0.047 0.000 0.786 145 D N -0.254 120.134 120.400 -0.020 0.000 2.224 145 D HA -0.153 4.488 4.640 0.002 0.000 0.205 145 D C 1.442 177.669 176.300 -0.121 0.000 0.965 145 D CA 0.971 54.942 54.000 -0.049 0.000 0.852 145 D CB -0.531 40.240 40.800 -0.049 0.000 0.947 145 D HN 0.265 nan 8.370 nan 0.000 0.494 146 E N -0.205 119.849 120.200 -0.242 0.000 2.072 146 E HA -0.081 4.271 4.350 0.002 0.000 0.190 146 E C 1.842 178.268 176.600 -0.291 0.000 0.982 146 E CA 0.437 56.482 56.400 -0.590 0.000 0.803 146 E CB -0.303 28.726 29.700 -1.119 0.000 0.755 146 E HN 0.183 nan 8.360 nan 0.000 0.453 147 F N 2.200 121.977 119.950 -0.288 0.000 2.126 147 F HA -0.254 4.274 4.527 0.002 0.000 0.299 147 F C 2.501 178.209 175.800 -0.154 0.000 1.096 147 F CA 1.748 59.606 58.000 -0.237 0.000 1.255 147 F CB -0.084 38.676 39.000 -0.399 0.000 0.997 147 F HN -0.066 nan 8.300 nan 0.000 0.479 148 Q N 0.751 120.521 119.800 -0.051 0.000 2.124 148 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 148 Q C 2.048 177.955 176.000 -0.155 0.000 0.977 148 Q CA 1.858 57.589 55.803 -0.120 0.000 0.850 148 Q CB -0.237 28.478 28.738 -0.038 0.000 0.901 148 Q HN 0.392 nan 8.270 nan 0.000 0.429 149 K N -0.447 119.895 120.400 -0.097 0.000 2.148 149 K HA -0.048 4.273 4.320 0.002 0.000 0.204 149 K C 1.964 178.536 176.600 -0.047 0.000 1.050 149 K CA 1.225 57.490 56.287 -0.037 0.000 0.942 149 K CB -0.092 32.442 32.500 0.057 0.000 0.724 149 K HN 0.264 nan 8.250 nan 0.000 0.446 150 I N 1.059 121.575 120.570 -0.091 0.000 2.179 150 I HA -0.301 3.870 4.170 0.002 0.000 0.242 150 I C 2.101 178.017 176.117 -0.335 0.000 1.088 150 I CA 1.225 62.436 61.300 -0.148 0.000 1.357 150 I CB -0.275 37.641 38.000 -0.141 0.000 1.051 150 I HN 0.128 nan 8.210 nan 0.000 0.409 151 L N 0.254 121.180 121.223 -0.494 0.000 2.012 151 L HA -0.260 4.081 4.340 0.002 0.000 0.210 151 L C 2.205 178.846 176.870 -0.382 0.000 1.073 151 L CA 1.383 55.902 54.840 -0.535 0.000 0.748 151 L CB -0.797 40.968 42.059 -0.490 0.000 0.891 151 L HN 0.277 nan 8.230 nan 0.000 0.431 152 D N -0.305 119.935 120.400 -0.268 0.000 2.117 152 D HA -0.212 4.429 4.640 0.002 0.000 0.197 152 D C 1.884 178.017 176.300 -0.279 0.000 0.987 152 D CA 1.117 54.977 54.000 -0.234 0.000 0.829 152 D CB -0.248 40.460 40.800 -0.154 0.000 0.961 152 D HN 0.206 nan 8.370 nan 0.000 0.460 153 F N 1.192 120.924 119.950 -0.363 0.000 2.095 153 F HA -0.199 4.329 4.527 0.002 0.000 0.298 153 F C 2.323 177.814 175.800 -0.515 0.000 1.104 153 F CA 1.447 59.207 58.000 -0.400 0.000 1.232 153 F CB -0.282 38.554 39.000 -0.272 0.000 0.987 153 F HN -0.147 nan 8.300 nan 0.000 0.475 154 M N 0.111 119.325 119.600 -0.643 0.000 2.117 154 M HA -0.229 4.252 4.480 0.002 0.000 0.262 154 M C 2.129 177.985 176.300 -0.740 0.000 1.065 154 M CA 1.886 56.568 55.300 -1.031 0.000 1.114 154 M CB -0.523 31.419 32.600 -1.098 0.000 1.361 154 M HN 0.075 nan 8.290 nan 0.000 0.408 155 K N 0.187 120.262 120.400 -0.541 0.000 2.057 155 K HA -0.149 4.173 4.320 0.002 0.000 0.207 155 K C 1.582 177.919 176.600 -0.438 0.000 1.049 155 K CA 1.309 57.352 56.287 -0.407 0.000 0.931 155 K CB -0.216 32.098 32.500 -0.309 0.000 0.714 155 K HN 0.240 nan 8.250 nan 0.000 0.440 156 D N 0.557 120.612 120.400 -0.575 0.000 2.123 156 D HA -0.141 4.500 4.640 0.002 0.000 0.196 156 D C 1.944 177.867 176.300 -0.628 0.000 0.992 156 D CA 0.981 54.544 54.000 -0.727 0.000 0.833 156 D CB -0.234 39.787 40.800 -1.299 0.000 0.954 156 D HN -0.073 nan 8.370 nan 0.000 0.455 157 V N 0.737 120.244 119.914 -0.679 0.000 2.343 157 V HA -0.234 3.887 4.120 0.002 0.000 0.247 157 V C 2.505 178.442 176.094 -0.261 0.000 1.051 157 V CA 1.328 63.432 62.300 -0.326 0.000 1.036 157 V CB -0.355 31.260 31.823 -0.346 0.000 0.654 157 V HN 0.211 nan 8.190 nan 0.000 0.451 158 M N -0.732 118.603 119.600 -0.441 0.000 2.132 158 M HA -0.190 4.291 4.480 0.002 0.000 0.263 158 M C 2.297 178.488 176.300 -0.182 0.000 1.065 158 M CA 1.878 56.846 55.300 -0.553 0.000 1.122 158 M CB -0.444 31.812 32.600 -0.573 0.000 1.365 158 M HN 0.207 nan 8.290 nan 0.000 0.411 159 K N 0.055 120.364 120.400 -0.151 0.000 2.057 159 K HA -0.187 4.134 4.320 0.002 0.000 0.207 159 K C 2.046 178.653 176.600 0.011 0.000 1.049 159 K CA 1.186 57.441 56.287 -0.054 0.000 0.931 159 K CB -0.173 32.280 32.500 -0.079 0.000 0.714 159 K HN -0.030 nan 8.250 nan 0.000 0.440 160 K N 1.341 121.760 120.400 0.032 0.000 2.103 160 K HA -0.066 4.255 4.320 0.002 0.000 0.207 160 K C 1.278 177.916 176.600 0.063 0.000 1.048 160 K CA 1.289 57.625 56.287 0.082 0.000 0.930 160 K CB 0.013 32.618 32.500 0.174 0.000 0.716 160 K HN 0.077 nan 8.250 nan 0.000 0.444 161 L N 1.291 122.559 121.223 0.075 0.000 2.728 161 L HA 0.189 4.530 4.340 0.002 0.000 0.235 161 L C 0.076 177.102 176.870 0.261 0.000 1.197 161 L CA -0.444 54.475 54.840 0.132 0.000 0.992 161 L CB -0.092 42.025 42.059 0.095 0.000 1.263 161 L HN 0.081 nan 8.230 nan 0.000 0.484 162 S N -0.675 115.148 115.700 0.205 0.000 2.572 162 S HA 0.080 4.552 4.470 0.002 0.000 0.279 162 S C 0.939 175.661 174.600 0.203 0.000 1.341 162 S CA -0.430 57.916 58.200 0.243 0.000 1.043 162 S CB 0.654 63.940 63.200 0.144 0.000 0.887 162 S HN 0.503 nan 8.310 nan 0.000 0.516 163 N N -0.346 118.479 118.700 0.208 0.000 2.741 163 N HA -0.163 4.578 4.740 0.002 0.000 0.251 163 N C 0.350 175.955 175.510 0.159 0.000 1.112 163 N CA 1.526 54.664 53.050 0.147 0.000 0.750 163 N CB -2.388 36.154 38.487 0.093 0.000 1.119 163 N HN 1.055 nan 8.380 nan 0.000 0.561 164 T N -5.089 109.600 114.554 0.226 0.000 2.855 164 T HA 0.429 4.781 4.350 0.002 0.000 0.275 164 T C 1.146 175.958 174.700 0.186 0.000 1.022 164 T CA 0.191 62.425 62.100 0.223 0.000 0.977 164 T CB 1.419 70.490 68.868 0.338 0.000 1.559 164 T HN -0.107 nan 8.240 nan 0.000 0.600 165 S N -1.122 114.662 115.700 0.141 0.000 2.522 165 S HA 0.180 4.651 4.470 0.002 0.000 0.227 165 S C -0.258 174.265 174.600 -0.129 0.000 0.986 165 S CA -0.099 58.084 58.200 -0.028 0.000 0.929 165 S CB -0.799 62.311 63.200 -0.151 0.000 0.769 165 S HN 0.509 nan 8.310 nan 0.000 0.529 166 Y N 2.267 122.527 120.300 -0.067 0.000 2.346 166 Y HA 0.426 4.977 4.550 0.002 0.000 0.330 166 Y C 0.811 176.496 175.900 -0.359 0.000 1.178 166 Y CA -0.197 57.737 58.100 -0.276 0.000 1.331 166 Y CB 0.465 38.714 38.460 -0.353 0.000 1.253 166 Y HN 0.143 nan 8.280 nan 0.000 0.529 167 Q N 2.453 122.019 119.800 -0.390 0.000 2.377 167 Q HA 0.579 4.920 4.340 0.002 0.000 0.271 167 Q C -1.617 174.062 176.000 -0.535 0.000 1.077 167 Q CA -0.860 54.783 55.803 -0.266 0.000 0.820 167 Q CB 2.319 31.041 28.738 -0.026 0.000 1.347 167 Q HN 0.564 nan 8.270 nan 0.000 0.444 168 F N 0.072 119.962 119.950 -0.100 0.000 2.593 168 F HA 0.835 5.363 4.527 0.002 0.000 0.320 168 F C -0.172 175.637 175.800 0.015 0.000 1.060 168 F CA -0.876 57.119 58.000 -0.009 0.000 0.940 168 F CB 2.019 40.938 39.000 -0.136 0.000 1.268 168 F HN 0.556 nan 8.300 nan 0.000 0.475 169 A N 0.885 123.600 122.820 -0.173 0.000 2.572 169 A HA 0.953 5.274 4.320 0.002 0.000 0.295 169 A C -1.802 175.384 177.584 -0.662 0.000 1.072 169 A CA -0.640 50.953 52.037 -0.739 0.000 0.691 169 A CB 1.533 19.761 19.000 -1.288 0.000 1.291 169 A HN 1.234 nan 8.150 nan 0.000 0.404 170 A N 0.584 122.817 122.820 -0.977 0.000 2.398 170 A HA 0.714 5.035 4.320 0.002 0.000 0.301 170 A C -1.334 176.185 177.584 -0.109 0.000 1.041 170 A CA -0.462 51.369 52.037 -0.343 0.000 0.711 170 A CB 1.482 20.325 19.000 -0.262 0.000 1.240 170 A HN 1.471 nan 8.150 nan 0.000 0.420 171 V N 2.738 122.715 119.914 0.106 0.000 2.483 171 V HA 0.403 4.524 4.120 0.002 0.000 0.297 171 V C -0.029 175.988 176.094 -0.128 0.000 1.027 171 V CA -0.482 61.852 62.300 0.056 0.000 0.855 171 V CB 1.529 33.412 31.823 0.099 0.000 0.995 171 V HN 0.996 nan 8.190 nan 0.000 0.424 172 Q N 4.355 123.938 119.800 -0.362 0.000 2.261 172 Q HA 0.640 4.981 4.340 0.002 0.000 0.252 172 Q C -1.367 174.537 176.000 -0.161 0.000 0.915 172 Q CA -0.492 54.846 55.803 -0.775 0.000 0.915 172 Q CB 1.461 29.796 28.738 -0.670 0.000 1.204 172 Q HN 0.737 nan 8.270 nan 0.000 0.421 173 F N 1.106 120.903 119.950 -0.256 0.000 2.578 173 F HA 0.745 5.273 4.527 0.002 0.000 0.311 173 F C -0.618 175.177 175.800 -0.007 0.000 1.094 173 F CA -0.602 57.389 58.000 -0.015 0.000 0.923 173 F CB 1.804 40.865 39.000 0.101 0.000 1.230 173 F HN 0.520 nan 8.300 nan 0.000 0.450 174 S N 1.442 117.115 115.700 -0.045 0.000 4.055 174 S HA 0.223 4.694 4.470 0.002 0.000 0.180 174 S C 1.002 175.599 174.600 -0.006 0.000 1.191 174 S CA 0.676 58.793 58.200 -0.137 0.000 1.195 174 S CB 0.519 63.632 63.200 -0.145 0.000 1.932 174 S HN 0.779 nan 8.310 nan 0.000 0.781 175 T N 1.245 115.744 114.554 -0.092 0.000 2.851 175 T HA 0.289 4.640 4.350 0.002 0.000 0.262 175 T C 0.931 175.443 174.700 -0.314 0.000 1.043 175 T CA 1.162 63.193 62.100 -0.114 0.000 1.140 175 T CB -0.156 68.645 68.868 -0.113 0.000 0.872 175 T HN 0.328 nan 8.240 nan 0.000 0.446 176 S N -0.962 114.487 115.700 -0.418 0.000 2.786 176 S HA 0.686 5.158 4.470 0.002 0.000 0.307 176 S C -1.769 172.336 174.600 -0.826 0.000 1.121 176 S CA -0.878 56.856 58.200 -0.777 0.000 0.975 176 S CB 0.594 63.541 63.200 -0.421 0.000 1.220 176 S HN 0.328 nan 8.310 nan 0.000 0.550 177 Y N 0.440 120.601 120.300 -0.232 0.000 2.462 177 Y HA 0.620 5.171 4.550 0.001 0.000 0.346 177 Y C -0.065 175.595 175.900 -0.401 0.000 0.976 177 Y CA -0.933 56.931 58.100 -0.394 0.000 1.044 177 Y CB 1.645 39.591 38.460 -0.857 0.000 1.230 177 Y HN 0.439 nan 8.280 nan 0.000 0.455 178 K N 1.492 121.823 120.400 -0.114 0.000 2.535 178 K HA 0.356 4.677 4.320 0.002 0.000 0.250 178 K C -1.402 175.235 176.600 0.061 0.000 0.948 178 K CA -0.521 55.749 56.287 -0.030 0.000 0.796 178 K CB 1.769 34.265 32.500 -0.007 0.000 1.216 178 K HN 0.745 nan 8.250 nan 0.000 0.432 179 T N 4.040 118.688 114.554 0.157 0.000 2.751 179 T HA 0.051 4.402 4.350 0.002 0.000 0.290 179 T C 0.991 175.758 174.700 0.112 0.000 0.919 179 T CA -0.169 62.012 62.100 0.135 0.000 1.136 179 T CB 0.764 69.720 68.868 0.146 0.000 0.875 179 T HN 0.479 nan 8.240 nan 0.000 0.532 180 E N 2.348 122.610 120.200 0.104 0.000 2.170 180 E HA 0.092 4.443 4.350 0.002 0.000 0.191 180 E C 0.327 177.109 176.600 0.304 0.000 0.981 180 E CA 0.750 57.275 56.400 0.209 0.000 0.830 180 E CB 0.201 30.086 29.700 0.309 0.000 0.775 180 E HN 0.788 nan 8.360 nan 0.000 0.470 181 F N 0.056 120.091 119.950 0.141 0.000 2.672 181 F HA 0.372 4.900 4.527 0.002 0.000 0.311 181 F C -1.379 174.450 175.800 0.049 0.000 1.113 181 F CA -1.626 56.453 58.000 0.132 0.000 0.996 181 F CB 0.934 40.042 39.000 0.179 0.000 1.286 181 F HN -0.272 nan 8.300 nan 0.000 0.441 182 D N 1.874 122.393 120.400 0.198 0.000 2.569 182 D HA 0.384 5.026 4.640 0.002 0.000 0.266 182 D C 0.562 176.937 176.300 0.126 0.000 1.164 182 D CA -0.657 53.312 54.000 -0.050 0.000 1.071 182 D CB 0.490 41.276 40.800 -0.025 0.000 1.183 182 D HN 0.451 nan 8.370 nan 0.000 0.613 183 F N -0.284 119.776 119.950 0.184 0.000 2.126 183 F HA -0.168 4.360 4.527 0.001 0.000 0.299 183 F C 2.777 178.726 175.800 0.248 0.000 1.096 183 F CA 1.520 59.655 58.000 0.225 0.000 1.255 183 F CB -0.450 38.612 39.000 0.103 0.000 0.997 183 F HN 0.401 nan 8.300 nan 0.000 0.479 184 S N -0.252 115.649 115.700 0.336 0.000 2.382 184 S HA -0.195 4.276 4.470 0.002 0.000 0.228 184 S C 1.662 176.360 174.600 0.163 0.000 1.027 184 S CA 1.471 59.792 58.200 0.201 0.000 0.991 184 S CB -0.609 62.675 63.200 0.140 0.000 0.823 184 S HN 0.306 nan 8.310 nan 0.000 0.469 185 D N 0.609 121.172 120.400 0.273 0.000 2.097 185 D HA -0.116 4.525 4.640 0.002 0.000 0.195 185 D C 1.682 178.153 176.300 0.285 0.000 0.989 185 D CA 1.539 55.747 54.000 0.346 0.000 0.827 185 D CB -0.650 40.448 40.800 0.497 0.000 0.966 185 D HN 0.603 nan 8.370 nan 0.000 0.456 186 Y N 1.928 122.384 120.300 0.261 0.000 2.145 186 Y HA -0.222 4.329 4.550 0.002 0.000 0.286 186 Y C 2.272 178.244 175.900 0.121 0.000 1.145 186 Y CA 1.130 59.346 58.100 0.194 0.000 1.148 186 Y CB -0.402 38.294 38.460 0.393 0.000 0.981 186 Y HN -0.223 nan 8.280 nan 0.000 0.507 187 V N 0.835 120.783 119.914 0.057 0.000 2.343 187 V HA -0.311 3.810 4.120 0.002 0.000 0.247 187 V C 2.453 178.398 176.094 -0.249 0.000 1.051 187 V CA 2.384 64.632 62.300 -0.087 0.000 1.036 187 V CB -0.642 31.204 31.823 0.038 0.000 0.654 187 V HN 0.346 nan 8.190 nan 0.000 0.451 188 K N -1.394 118.792 120.400 -0.357 0.000 2.031 188 K HA -0.165 4.156 4.320 0.002 0.000 0.205 188 K C 1.941 178.091 176.600 -0.750 0.000 1.049 188 K CA 1.918 57.780 56.287 -0.708 0.000 0.939 188 K CB -0.135 31.693 32.500 -1.121 0.000 0.717 188 K HN 0.595 nan 8.250 nan 0.000 0.438 189 W N 0.069 121.311 121.300 -0.097 0.000 2.683 189 W HA 0.206 4.867 4.660 0.001 0.000 0.267 189 W C 0.884 177.292 176.519 -0.186 0.000 1.243 189 W CA -0.445 56.832 57.345 -0.114 0.000 1.380 189 W CB 0.507 29.916 29.460 -0.085 0.000 1.063 189 W HN -0.014 nan 8.180 nan 0.000 0.599 190 K N -0.812 119.485 120.400 -0.172 0.000 3.553 190 K HA -0.294 4.027 4.320 0.002 0.000 0.280 190 K C -0.166 176.334 176.600 -0.167 0.000 1.061 190 K CA 1.906 57.976 56.287 -0.362 0.000 1.101 190 K CB -1.530 30.813 32.500 -0.262 0.000 1.421 190 K HN 0.122 nan 8.250 nan 0.000 0.440 191 D N 0.903 121.268 120.400 -0.059 0.000 2.365 191 D HA 0.148 4.789 4.640 0.002 0.000 0.237 191 D C -1.698 174.543 176.300 -0.099 0.000 1.190 191 D CA -2.356 51.612 54.000 -0.054 0.000 0.867 191 D CB 1.306 42.091 40.800 -0.026 0.000 1.050 191 D HN -0.076 nan 8.370 nan 0.000 0.491 192 P HA -0.109 nan 4.420 nan 0.000 0.215 192 P C 0.788 177.990 177.300 -0.163 0.000 1.153 192 P CA 0.816 63.821 63.100 -0.158 0.000 0.853 192 P CB 0.383 31.995 31.700 -0.147 0.000 0.788 193 D N -0.744 119.576 120.400 -0.134 0.000 2.117 193 D HA -0.121 4.520 4.640 0.002 0.000 0.197 193 D C 1.978 178.196 176.300 -0.137 0.000 0.987 193 D CA 1.645 55.567 54.000 -0.131 0.000 0.829 193 D CB -0.621 40.113 40.800 -0.109 0.000 0.961 193 D HN 0.078 nan 8.370 nan 0.000 0.460 194 A N 0.570 123.313 122.820 -0.127 0.000 1.929 194 A HA -0.048 4.273 4.320 0.002 0.000 0.216 194 A C 2.394 179.897 177.584 -0.135 0.000 1.176 194 A CA 0.602 52.558 52.037 -0.135 0.000 0.628 194 A CB -0.676 18.252 19.000 -0.121 0.000 0.816 194 A HN 0.174 nan 8.150 nan 0.000 0.444 195 L N -0.977 120.149 121.223 -0.161 0.000 2.191 195 L HA -0.069 4.272 4.340 0.002 0.000 0.212 195 L C 1.698 178.558 176.870 -0.017 0.000 1.103 195 L CA 0.843 55.568 54.840 -0.191 0.000 0.769 195 L CB -0.227 41.453 42.059 -0.632 0.000 0.908 195 L HN 0.322 nan 8.230 nan 0.000 0.438 196 L N -1.049 120.149 121.223 -0.043 0.000 2.728 196 L HA 0.065 4.406 4.340 0.002 0.000 0.238 196 L C 2.081 178.921 176.870 -0.049 0.000 1.143 196 L CA -0.053 54.802 54.840 0.025 0.000 0.937 196 L CB 0.014 42.053 42.059 -0.033 0.000 1.225 196 L HN 0.114 nan 8.230 nan 0.000 0.507 197 K N 0.433 120.744 120.400 -0.148 0.000 2.063 197 K HA -0.176 4.145 4.320 0.002 0.000 0.208 197 K C 0.866 177.226 176.600 -0.399 0.000 1.048 197 K CA 1.581 57.671 56.287 -0.328 0.000 0.928 197 K CB 0.029 32.216 32.500 -0.522 0.000 0.713 197 K HN 0.439 nan 8.250 nan 0.000 0.442 198 H N -0.481 118.615 119.070 0.043 0.000 2.524 198 H HA 0.194 4.751 4.556 0.002 0.000 0.299 198 H C -0.792 174.599 175.328 0.105 0.000 1.074 198 H CA -0.727 55.357 56.048 0.059 0.000 1.115 198 H CB 0.624 30.408 29.762 0.037 0.000 1.522 198 H HN -0.125 nan 8.280 nan 0.000 0.543 199 V N 1.886 121.914 119.914 0.191 0.000 2.572 199 V HA -0.009 4.112 4.120 0.002 0.000 0.291 199 V C 0.437 176.690 176.094 0.265 0.000 1.039 199 V CA 0.104 62.562 62.300 0.263 0.000 1.055 199 V CB 0.980 32.988 31.823 0.308 0.000 0.969 199 V HN 0.367 nan 8.190 nan 0.000 0.482 200 K N 4.392 124.938 120.400 0.243 0.000 2.413 200 K HA 0.306 4.627 4.320 0.002 0.000 0.257 200 K C -0.137 176.541 176.600 0.131 0.000 0.946 200 K CA -0.715 55.674 56.287 0.170 0.000 0.823 200 K CB 0.771 33.331 32.500 0.099 0.000 1.109 200 K HN 0.923 nan 8.250 nan 0.000 0.427 201 H N 5.141 124.107 119.070 -0.174 0.000 3.157 201 H HA -0.053 4.504 4.556 0.002 0.000 0.299 201 H C 1.065 176.192 175.328 -0.335 0.000 0.961 201 H CA 0.075 55.742 56.048 -0.635 0.000 1.428 201 H CB 0.683 29.850 29.762 -0.991 0.000 1.459 201 H HN 0.671 nan 8.280 nan 0.000 0.566 202 M N 4.445 124.034 119.600 -0.018 0.000 2.132 202 M HA -0.113 4.368 4.480 0.002 0.000 0.263 202 M C 1.015 177.194 176.300 -0.202 0.000 1.065 202 M CA 1.126 56.370 55.300 -0.094 0.000 1.122 202 M CB 0.139 32.694 32.600 -0.076 0.000 1.365 202 M HN 0.750 nan 8.290 nan 0.000 0.411 203 L N 0.265 121.305 121.223 -0.305 0.000 3.598 203 L HA -0.258 4.083 4.340 0.002 0.000 0.422 203 L C -0.237 176.512 176.870 -0.203 0.000 1.262 203 L CA -0.251 54.360 54.840 -0.382 0.000 0.889 203 L CB -2.002 39.784 42.059 -0.454 0.000 1.857 203 L HN 0.319 nan 8.230 nan 0.000 0.858 204 L N -1.972 119.166 121.223 -0.142 0.000 2.961 204 L HA 0.554 4.896 4.340 0.002 0.000 0.229 204 L C 0.784 177.607 176.870 -0.079 0.000 2.040 204 L CA -1.012 53.765 54.840 -0.105 0.000 2.399 204 L CB 0.382 42.381 42.059 -0.099 0.000 2.432 204 L HN -0.023 nan 8.230 nan 0.000 0.587 205 L N -0.787 120.402 121.223 -0.057 0.000 2.985 205 L HA 0.394 4.735 4.340 0.002 0.000 0.201 205 L C -0.336 176.528 176.870 -0.010 0.000 1.291 205 L CA -0.243 54.582 54.840 -0.025 0.000 1.141 205 L CB 0.638 42.697 42.059 0.001 0.000 2.131 205 L HN 0.456 nan 8.230 nan 0.000 0.538 206 T N 0.334 114.928 114.554 0.066 0.000 3.418 206 T HA 0.230 4.581 4.350 0.002 0.000 0.315 206 T C -0.404 174.480 174.700 0.307 0.000 1.447 206 T CA -0.485 61.711 62.100 0.160 0.000 1.641 206 T CB -0.278 68.668 68.868 0.130 0.000 0.904 206 T HN 0.266 nan 8.240 nan 0.000 0.640 207 N N 1.846 120.770 118.700 0.375 0.000 3.188 207 N HA 0.140 4.881 4.740 0.002 0.000 0.279 207 N C 1.257 176.963 175.510 0.327 0.000 1.213 207 N CA -0.107 53.162 53.050 0.366 0.000 1.138 207 N CB 0.855 39.542 38.487 0.334 0.000 1.417 207 N HN 0.374 nan 8.380 nan 0.000 0.526 208 T N -0.430 114.217 114.554 0.156 0.000 2.821 208 T HA -0.054 4.298 4.350 0.002 0.000 0.267 208 T C 1.529 175.970 174.700 -0.432 0.000 1.046 208 T CA 1.007 62.882 62.100 -0.375 0.000 1.139 208 T CB -0.182 68.312 68.868 -0.623 0.000 0.871 208 T HN 0.333 nan 8.240 nan 0.000 0.454 209 F N 1.662 121.556 119.950 -0.094 0.000 2.102 209 F HA 0.037 4.566 4.527 0.002 0.000 0.298 209 F C 2.761 178.522 175.800 -0.065 0.000 1.105 209 F CA 1.211 59.218 58.000 0.012 0.000 1.239 209 F CB -0.936 38.148 39.000 0.140 0.000 0.991 209 F HN 0.228 nan 8.300 nan 0.000 0.474 210 G N -0.653 108.251 108.800 0.174 0.000 2.418 210 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 210 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 210 G C 1.848 176.431 174.900 -0.529 0.000 1.158 210 G CA 0.823 45.953 45.100 0.049 0.000 0.771 210 G HN 0.463 nan 8.290 nan 0.000 0.545 211 A N 0.737 123.108 122.820 -0.748 0.000 1.898 211 A HA 0.078 4.399 4.320 0.002 0.000 0.216 211 A C 2.389 179.659 177.584 -0.523 0.000 1.181 211 A CA 1.232 52.653 52.037 -1.026 0.000 0.620 211 A CB -0.341 18.103 19.000 -0.926 0.000 0.819 211 A HN 0.369 nan 8.150 nan 0.000 0.442 212 I N 0.201 120.521 120.570 -0.417 0.000 2.226 212 I HA -0.272 3.899 4.170 0.002 0.000 0.245 212 I C 2.197 178.247 176.117 -0.112 0.000 1.100 212 I CA 1.159 62.317 61.300 -0.237 0.000 1.374 212 I CB -0.415 37.453 38.000 -0.219 0.000 1.057 212 I HN 0.342 nan 8.210 nan 0.000 0.413 213 N N 0.122 118.769 118.700 -0.088 0.000 2.188 213 N HA -0.227 4.514 4.740 0.002 0.000 0.184 213 N C 1.892 177.395 175.510 -0.013 0.000 1.018 213 N CA 1.309 54.350 53.050 -0.015 0.000 0.858 213 N CB -0.359 38.148 38.487 0.035 0.000 0.989 213 N HN 0.377 nan 8.380 nan 0.000 0.426 214 Y N 2.401 122.572 120.300 -0.215 0.000 2.081 214 Y HA -0.234 4.317 4.550 0.001 0.000 0.280 214 Y C 2.335 178.176 175.900 -0.098 0.000 1.163 214 Y CA 1.429 59.424 58.100 -0.175 0.000 1.135 214 Y CB -0.533 37.715 38.460 -0.353 0.000 0.970 214 Y HN -0.226 nan 8.280 nan 0.000 0.498 215 V N 0.644 120.509 119.914 -0.081 0.000 2.287 215 V HA -0.365 3.756 4.120 0.002 0.000 0.248 215 V C 2.720 178.820 176.094 0.010 0.000 1.053 215 V CA 1.973 64.209 62.300 -0.106 0.000 1.027 215 V CB -1.704 30.116 31.823 -0.004 0.000 0.646 215 V HN 0.606 nan 8.190 nan 0.000 0.447 216 A N 0.520 123.385 122.820 0.076 0.000 1.908 216 A HA -0.239 4.082 4.320 0.002 0.000 0.218 216 A C 2.434 180.061 177.584 0.072 0.000 1.181 216 A CA 2.774 54.889 52.037 0.130 0.000 0.627 216 A CB -0.804 18.225 19.000 0.047 0.000 0.818 216 A HN 0.659 nan 8.150 nan 0.000 0.445 217 T N -4.419 110.125 114.554 -0.017 0.000 3.037 217 T HA 0.135 4.486 4.350 0.002 0.000 0.252 217 T C 1.251 175.893 174.700 -0.097 0.000 1.073 217 T CA 0.895 62.975 62.100 -0.033 0.000 1.091 217 T CB 0.159 69.015 68.868 -0.020 0.000 0.935 217 T HN 0.348 nan 8.240 nan 0.000 0.488 218 E N 0.644 120.690 120.200 -0.257 0.000 2.447 218 E HA 0.266 4.617 4.350 0.002 0.000 0.204 218 E C 1.920 178.334 176.600 -0.310 0.000 0.977 218 E CA 0.291 56.480 56.400 -0.352 0.000 0.950 218 E CB 0.707 29.973 29.700 -0.723 0.000 0.975 218 E HN 0.433 nan 8.360 nan 0.000 0.496 219 V N -0.183 119.552 119.914 -0.297 0.000 2.908 219 V HA 0.112 4.233 4.120 0.002 0.000 0.240 219 V C 0.814 176.832 176.094 -0.127 0.000 1.117 219 V CA 0.372 62.504 62.300 -0.279 0.000 1.133 219 V CB -0.105 31.466 31.823 -0.420 0.000 0.857 219 V HN 0.045 nan 8.190 nan 0.000 0.478 220 F N 2.581 122.567 119.950 0.059 0.000 2.678 220 F HA 0.382 4.910 4.527 0.001 0.000 0.358 220 F C 0.835 176.671 175.800 0.060 0.000 1.256 220 F CA 0.249 58.328 58.000 0.132 0.000 1.278 220 F CB -0.346 38.691 39.000 0.061 0.000 1.681 220 F HN -0.017 nan 8.300 nan 0.000 0.661 221 R N 0.703 121.324 120.500 0.202 0.000 2.628 221 R HA 0.136 4.477 4.340 0.002 0.000 0.288 221 R C 0.972 177.341 176.300 0.114 0.000 0.980 221 R CA -0.724 55.448 56.100 0.119 0.000 0.891 221 R CB 1.740 32.080 30.300 0.065 0.000 1.188 221 R HN 0.384 nan 8.270 nan 0.000 0.450 222 E N 1.615 121.860 120.200 0.075 0.000 2.160 222 E HA -0.240 4.111 4.350 0.002 0.000 0.195 222 E C 0.391 177.028 176.600 0.062 0.000 0.991 222 E CA 1.661 58.094 56.400 0.055 0.000 0.810 222 E CB 0.374 30.092 29.700 0.029 0.000 0.742 222 E HN 0.524 nan 8.360 nan 0.000 0.466 223 E N 0.096 120.332 120.200 0.061 0.000 2.204 223 E HA -0.100 4.251 4.350 0.002 0.000 0.195 223 E C 1.318 177.965 176.600 0.078 0.000 0.990 223 E CA 0.792 57.227 56.400 0.058 0.000 0.821 223 E CB 0.068 29.796 29.700 0.048 0.000 0.750 223 E HN 0.327 nan 8.360 nan 0.000 0.477 224 L N -0.907 120.378 121.223 0.104 0.000 2.741 224 L HA 0.324 4.665 4.340 0.002 0.000 0.237 224 L C 0.962 177.965 176.870 0.221 0.000 1.178 224 L CA 0.207 55.127 54.840 0.134 0.000 0.973 224 L CB 0.060 42.179 42.059 0.101 0.000 1.255 224 L HN 0.327 nan 8.230 nan 0.000 0.498 225 G N 0.145 109.055 108.800 0.183 0.000 2.175 225 G HA2 -0.257 3.704 3.960 0.002 0.000 0.244 225 G HA3 -0.257 3.704 3.960 0.002 0.000 0.244 225 G C 0.452 175.415 174.900 0.104 0.000 0.982 225 G CA -0.044 45.166 45.100 0.182 0.000 0.641 225 G HN 0.492 nan 8.290 nan 0.000 0.527 226 A N 0.241 123.120 122.820 0.098 0.000 2.477 226 A HA 0.645 4.966 4.320 0.002 0.000 0.246 226 A C 0.770 178.276 177.584 -0.130 0.000 1.078 226 A CA 0.317 52.246 52.037 -0.179 0.000 0.770 226 A CB 0.196 19.231 19.000 0.059 0.000 1.011 226 A HN 0.531 nan 8.150 nan 0.000 0.494 227 R N 2.942 123.318 120.500 -0.207 0.000 2.254 227 R HA 0.298 4.639 4.340 0.002 0.000 0.318 227 R C -1.914 174.326 176.300 -0.100 0.000 1.031 227 R CA -1.602 54.421 56.100 -0.129 0.000 0.905 227 R CB 0.783 30.995 30.300 -0.146 0.000 1.050 227 R HN 0.487 nan 8.270 nan 0.000 0.456 228 P HA -0.181 nan 4.420 nan 0.000 0.219 228 P C 0.164 177.421 177.300 -0.071 0.000 1.146 228 P CA 1.241 64.307 63.100 -0.057 0.000 0.808 228 P CB 0.214 31.890 31.700 -0.041 0.000 0.779 229 D N -1.901 118.452 120.400 -0.078 0.000 2.363 229 D HA 0.207 4.848 4.640 0.002 0.000 0.214 229 D C 0.519 176.759 176.300 -0.101 0.000 1.093 229 D CA -0.376 53.575 54.000 -0.081 0.000 0.837 229 D CB -0.581 40.178 40.800 -0.067 0.000 0.948 229 D HN 0.024 nan 8.370 nan 0.000 0.507 230 A N 0.098 122.844 122.820 -0.123 0.000 2.304 230 A HA 0.518 4.839 4.320 0.002 0.000 0.271 230 A C 0.396 177.894 177.584 -0.143 0.000 1.091 230 A CA -0.385 51.564 52.037 -0.146 0.000 0.812 230 A CB 0.316 19.204 19.000 -0.185 0.000 1.056 230 A HN 0.099 nan 8.150 nan 0.000 0.489 231 T N 2.472 116.943 114.554 -0.139 0.000 2.794 231 T HA 0.233 4.584 4.350 0.002 0.000 0.296 231 T C 0.037 174.660 174.700 -0.129 0.000 0.949 231 T CA 0.096 62.122 62.100 -0.124 0.000 1.101 231 T CB 0.147 68.962 68.868 -0.089 0.000 0.905 231 T HN 0.486 nan 8.240 nan 0.000 0.516 232 K N 2.962 123.242 120.400 -0.200 0.000 2.276 232 K HA 0.494 4.815 4.320 0.002 0.000 0.285 232 K C -0.805 175.722 176.600 -0.122 0.000 1.062 232 K CA -0.508 55.596 56.287 -0.306 0.000 0.918 232 K CB 1.056 33.051 32.500 -0.842 0.000 1.055 232 K HN 0.287 nan 8.250 nan 0.000 0.477 233 V N 4.408 124.385 119.914 0.105 0.000 2.656 233 V HA 0.367 4.488 4.120 0.002 0.000 0.307 233 V C -0.953 175.303 176.094 0.271 0.000 1.051 233 V CA -1.074 61.329 62.300 0.173 0.000 0.893 233 V CB 1.731 33.668 31.823 0.189 0.000 0.999 233 V HN 0.538 nan 8.190 nan 0.000 0.426 234 L N 6.042 127.403 121.223 0.229 0.000 2.349 234 L HA 0.667 5.009 4.340 0.002 0.000 0.278 234 L C -0.761 176.244 176.870 0.224 0.000 0.996 234 L CA 0.014 54.981 54.840 0.212 0.000 0.825 234 L CB 1.378 43.546 42.059 0.181 0.000 1.243 234 L HN 0.571 nan 8.230 nan 0.000 0.412 235 I N 6.687 127.376 120.570 0.197 0.000 2.354 235 I HA 0.358 4.529 4.170 0.002 0.000 0.286 235 I C -0.514 175.779 176.117 0.293 0.000 1.007 235 I CA -0.390 61.078 61.300 0.279 0.000 1.167 235 I CB 1.182 39.362 38.000 0.301 0.000 1.320 235 I HN 0.506 nan 8.210 nan 0.000 0.458 236 I N 7.425 128.137 120.570 0.237 0.000 2.315 236 I HA 0.354 4.525 4.170 0.002 0.000 0.291 236 I C -0.172 176.088 176.117 0.238 0.000 1.006 236 I CA -0.232 61.187 61.300 0.198 0.000 1.265 236 I CB 0.948 38.981 38.000 0.055 0.000 1.387 236 I HN 0.390 nan 8.210 nan 0.000 0.475 237 I N 5.740 126.496 120.570 0.310 0.000 2.382 237 I HA 0.410 4.581 4.170 0.002 0.000 0.286 237 I C -0.021 176.275 176.117 0.298 0.000 1.002 237 I CA -0.161 61.288 61.300 0.249 0.000 1.135 237 I CB 1.823 39.960 38.000 0.227 0.000 1.288 237 I HN 0.503 nan 8.210 nan 0.000 0.448 238 T N 2.894 117.595 114.554 0.244 0.000 2.883 238 T HA 0.292 4.644 4.350 0.002 0.000 0.301 238 T C -0.602 174.312 174.700 0.356 0.000 1.158 238 T CA -0.506 61.775 62.100 0.301 0.000 1.007 238 T CB 1.595 70.681 68.868 0.363 0.000 1.186 238 T HN 0.754 nan 8.240 nan 0.000 0.499 239 D N 0.845 121.473 120.400 0.379 0.000 2.535 239 D HA 0.362 5.003 4.640 0.002 0.000 0.229 239 D C 0.458 176.881 176.300 0.205 0.000 1.238 239 D CA -0.216 54.040 54.000 0.427 0.000 0.824 239 D CB 0.300 41.366 40.800 0.443 0.000 1.045 239 D HN 0.783 nan 8.370 nan 0.000 0.500 240 G N -0.475 108.453 108.800 0.214 0.000 2.608 240 G HA2 0.371 4.332 3.960 0.002 0.000 0.291 240 G HA3 0.371 4.332 3.960 0.002 0.000 0.291 240 G C -1.277 173.756 174.900 0.222 0.000 1.425 240 G CA -0.832 44.209 45.100 -0.098 0.000 0.787 240 G HN 0.009 nan 8.290 nan 0.000 0.484 241 E N -0.251 120.009 120.200 0.101 0.000 2.373 241 E HA 0.479 4.830 4.350 0.002 0.000 0.263 241 E C 0.662 177.406 176.600 0.240 0.000 1.073 241 E CA -0.157 56.398 56.400 0.259 0.000 0.894 241 E CB 1.393 31.202 29.700 0.181 0.000 1.008 241 E HN 0.692 nan 8.360 nan 0.000 0.420 242 A N 1.197 124.220 122.820 0.337 0.000 2.498 242 A HA 0.063 4.384 4.320 0.002 0.000 0.239 242 A C 0.966 178.712 177.584 0.269 0.000 1.068 242 A CA 0.111 52.349 52.037 0.334 0.000 0.766 242 A CB 0.060 19.358 19.000 0.497 0.000 1.003 242 A HN 0.741 nan 8.150 nan 0.000 0.497 243 T N -1.404 113.286 114.554 0.226 0.000 3.069 243 T HA 0.202 4.553 4.350 0.002 0.000 0.252 243 T C 0.208 175.006 174.700 0.164 0.000 1.053 243 T CA 0.422 62.617 62.100 0.159 0.000 0.964 243 T CB -0.385 68.546 68.868 0.106 0.000 1.005 243 T HN 0.790 nan 8.240 nan 0.000 0.532 244 D N 1.518 122.061 120.400 0.238 0.000 2.666 244 D HA 0.673 5.314 4.640 0.002 0.000 0.252 244 D C -0.285 176.104 176.300 0.148 0.000 1.143 244 D CA -0.692 53.421 54.000 0.188 0.000 1.096 244 D CB 1.252 42.182 40.800 0.217 0.000 1.260 244 D HN 0.308 nan 8.370 nan 0.000 0.633 245 S N -3.297 112.343 115.700 -0.099 0.000 2.643 245 S HA 0.831 5.302 4.470 0.002 0.000 0.270 245 S C 0.078 174.205 174.600 -0.789 0.000 1.166 245 S CA -0.181 57.642 58.200 -0.627 0.000 0.815 245 S CB 1.568 64.574 63.200 -0.322 0.000 1.139 245 S HN 1.508 nan 8.310 nan 0.000 0.472 246 G N 0.941 109.096 108.800 -1.075 0.000 2.288 246 G HA2 0.325 4.287 3.960 0.002 0.000 0.227 246 G HA3 0.325 4.287 3.960 0.002 0.000 0.227 246 G C -1.671 173.042 174.900 -0.311 0.000 1.339 246 G CA -0.094 44.719 45.100 -0.477 0.000 1.057 246 G HN 1.690 nan 8.290 nan 0.000 0.470 247 N N -1.196 117.541 118.700 0.062 0.000 2.455 247 N HA 0.670 5.411 4.740 0.002 0.000 0.278 247 N C 0.048 175.737 175.510 0.299 0.000 1.291 247 N CA -0.472 52.711 53.050 0.223 0.000 0.780 247 N CB 1.868 40.413 38.487 0.096 0.000 1.520 247 N HN 1.271 nan 8.380 nan 0.000 0.486 248 I N -3.443 117.274 120.570 0.244 0.000 3.569 248 I HA 0.464 4.635 4.170 0.002 0.000 0.334 248 I C -0.404 175.757 176.117 0.073 0.000 1.570 248 I CA -0.501 60.892 61.300 0.155 0.000 1.082 248 I CB 0.340 38.422 38.000 0.136 0.000 1.323 248 I HN 0.267 nan 8.210 nan 0.000 0.489 249 D N 2.826 123.264 120.400 0.063 0.000 2.190 249 D HA -0.201 4.440 4.640 0.002 0.000 0.200 249 D C 2.270 178.576 176.300 0.009 0.000 0.992 249 D CA 1.830 55.846 54.000 0.027 0.000 0.854 249 D CB 0.207 41.021 40.800 0.024 0.000 0.936 249 D HN 0.631 nan 8.370 nan 0.000 0.462 250 A N 0.436 123.267 122.820 0.018 0.000 2.125 250 A HA 0.048 4.369 4.320 0.002 0.000 0.219 250 A C 1.994 179.570 177.584 -0.014 0.000 1.156 250 A CA 1.600 53.639 52.037 0.004 0.000 0.671 250 A CB -0.158 18.852 19.000 0.016 0.000 0.794 250 A HN 0.217 nan 8.150 nan 0.000 0.459 251 A N -1.078 121.733 122.820 -0.015 0.000 2.465 251 A HA 0.295 4.616 4.320 0.002 0.000 0.255 251 A C 1.611 179.152 177.584 -0.071 0.000 1.274 251 A CA 0.522 52.534 52.037 -0.041 0.000 0.920 251 A CB -0.257 18.730 19.000 -0.022 0.000 1.033 251 A HN 0.441 nan 8.150 nan 0.000 0.516 252 K N 1.230 121.592 120.400 -0.063 0.000 2.152 252 K HA -0.199 4.122 4.320 0.002 0.000 0.206 252 K C 0.920 177.456 176.600 -0.107 0.000 1.048 252 K CA 1.803 58.044 56.287 -0.077 0.000 0.933 252 K CB -0.043 32.423 32.500 -0.057 0.000 0.721 252 K HN 0.644 nan 8.250 nan 0.000 0.447 253 D N 0.086 120.416 120.400 -0.118 0.000 2.349 253 D HA -0.039 4.602 4.640 0.002 0.000 0.224 253 D C 0.624 176.812 176.300 -0.187 0.000 1.029 253 D CA 0.145 54.060 54.000 -0.142 0.000 0.879 253 D CB -0.079 40.638 40.800 -0.140 0.000 0.906 253 D HN 0.211 nan 8.370 nan 0.000 0.528 254 I N 1.199 121.652 120.570 -0.195 0.000 2.353 254 I HA 0.220 4.391 4.170 0.002 0.000 0.293 254 I C 0.495 176.504 176.117 -0.180 0.000 0.992 254 I CA -0.988 60.177 61.300 -0.224 0.000 1.268 254 I CB 1.886 39.755 38.000 -0.217 0.000 1.387 254 I HN -0.299 nan 8.210 nan 0.000 0.478 255 I N 6.656 127.133 120.570 -0.155 0.000 2.471 255 I HA 0.156 4.327 4.170 0.002 0.000 0.286 255 I C 0.247 176.290 176.117 -0.124 0.000 1.079 255 I CA 0.137 61.325 61.300 -0.187 0.000 1.398 255 I CB 0.159 38.124 38.000 -0.060 0.000 1.403 255 I HN 0.471 nan 8.210 nan 0.000 0.530 256 R N 6.057 126.385 120.500 -0.286 0.000 2.388 256 R HA 0.434 4.775 4.340 0.002 0.000 0.314 256 R C -1.505 174.726 176.300 -0.115 0.000 0.959 256 R CA -0.717 55.312 56.100 -0.118 0.000 0.851 256 R CB 1.386 31.621 30.300 -0.108 0.000 1.168 256 R HN 0.410 nan 8.270 nan 0.000 0.472 257 Y N 2.637 123.027 120.300 0.151 0.000 2.342 257 Y HA 0.430 4.981 4.550 0.002 0.000 0.334 257 Y C 0.192 176.182 175.900 0.151 0.000 1.067 257 Y CA -0.668 57.568 58.100 0.228 0.000 1.128 257 Y CB 1.419 40.026 38.460 0.243 0.000 1.200 257 Y HN 0.455 nan 8.280 nan 0.000 0.464 258 I N 4.748 125.478 120.570 0.266 0.000 2.465 258 I HA 0.507 4.678 4.170 0.002 0.000 0.291 258 I C -1.358 174.833 176.117 0.123 0.000 1.014 258 I CA -0.638 60.765 61.300 0.171 0.000 1.093 258 I CB 0.914 38.992 38.000 0.130 0.000 1.267 258 I HN 0.513 nan 8.210 nan 0.000 0.431 259 I N 7.529 128.149 120.570 0.084 0.000 2.390 259 I HA 0.406 4.577 4.170 0.002 0.000 0.283 259 I C 0.370 176.446 176.117 -0.068 0.000 1.016 259 I CA -0.432 60.868 61.300 -0.001 0.000 1.151 259 I CB 1.465 39.454 38.000 -0.018 0.000 1.293 259 I HN 0.647 nan 8.210 nan 0.000 0.458 260 G N 7.531 116.212 108.800 -0.197 0.000 2.319 260 G HA2 0.723 4.684 3.960 0.002 0.000 0.308 260 G HA3 0.723 4.684 3.960 0.002 0.000 0.308 260 G C -0.566 174.250 174.900 -0.140 0.000 1.117 260 G CA -0.320 44.548 45.100 -0.387 0.000 0.903 260 G HN 0.492 nan 8.290 nan 0.000 0.436 261 I N 1.779 122.398 120.570 0.081 0.000 2.474 261 I HA 0.756 4.928 4.170 0.002 0.000 0.294 261 I C 0.739 176.920 176.117 0.106 0.000 1.005 261 I CA -0.271 60.969 61.300 -0.100 0.000 1.113 261 I CB 1.948 39.553 38.000 -0.658 0.000 1.289 261 I HN 0.928 nan 8.210 nan 0.000 0.436 262 G N 4.739 113.566 108.800 0.045 0.000 2.610 262 G HA2 -0.199 3.763 3.960 0.002 0.000 0.304 262 G HA3 -0.199 3.763 3.960 0.002 0.000 0.304 262 G C 0.363 175.315 174.900 0.087 0.000 1.309 262 G CA -0.010 45.153 45.100 0.104 0.000 0.906 262 G HN 0.904 nan 8.290 nan 0.000 0.521 263 K N -0.864 119.526 120.400 -0.018 0.000 2.152 263 K HA -0.159 4.162 4.320 0.002 0.000 0.206 263 K C 1.814 178.280 176.600 -0.223 0.000 1.048 263 K CA 2.328 58.533 56.287 -0.135 0.000 0.933 263 K CB -0.318 32.044 32.500 -0.231 0.000 0.721 263 K HN 0.674 nan 8.250 nan 0.000 0.447 264 H N -0.728 118.226 119.070 -0.194 0.000 2.561 264 H HA 0.018 4.576 4.556 0.002 0.000 0.278 264 H C 0.199 175.192 175.328 -0.559 0.000 1.014 264 H CA 1.047 56.847 56.048 -0.412 0.000 1.211 264 H CB -0.093 29.318 29.762 -0.584 0.000 1.365 264 H HN 0.226 nan 8.280 nan 0.000 0.594 265 F N 0.522 120.544 119.950 0.119 0.000 2.791 265 F HA 0.100 4.628 4.527 0.002 0.000 0.308 265 F C 1.723 177.552 175.800 0.048 0.000 1.138 265 F CA -0.488 57.563 58.000 0.085 0.000 1.294 265 F CB 0.404 39.452 39.000 0.081 0.000 0.975 265 F HN 0.228 nan 8.300 nan 0.000 0.512 266 Q N 0.344 120.222 119.800 0.130 0.000 2.016 266 Q HA -0.068 4.273 4.340 0.002 0.000 0.200 266 Q C 1.041 177.092 176.000 0.085 0.000 0.978 266 Q CA 1.420 57.275 55.803 0.086 0.000 0.833 266 Q CB -1.012 27.747 28.738 0.035 0.000 0.895 266 Q HN 0.325 nan 8.270 nan 0.000 0.427 267 T N -0.682 113.918 114.554 0.077 0.000 2.926 267 T HA 0.145 4.496 4.350 0.002 0.000 0.307 267 T C 0.767 175.516 174.700 0.080 0.000 1.059 267 T CA -0.741 61.398 62.100 0.065 0.000 1.122 267 T CB 1.071 69.970 68.868 0.052 0.000 0.972 267 T HN 0.089 nan 8.240 nan 0.000 0.545 268 K N 1.681 122.115 120.400 0.056 0.000 2.211 268 K HA -0.109 4.212 4.320 0.002 0.000 0.203 268 K C 2.231 178.846 176.600 0.026 0.000 1.050 268 K CA 1.723 58.037 56.287 0.044 0.000 0.945 268 K CB -0.408 32.110 32.500 0.030 0.000 0.732 268 K HN 0.979 nan 8.250 nan 0.000 0.451 269 E N 1.159 121.378 120.200 0.031 0.000 2.106 269 E HA -0.143 4.208 4.350 0.002 0.000 0.192 269 E C 1.852 178.480 176.600 0.047 0.000 0.984 269 E CA 1.578 57.990 56.400 0.019 0.000 0.806 269 E CB -0.279 29.436 29.700 0.024 0.000 0.750 269 E HN 0.237 nan 8.360 nan 0.000 0.458 270 S N 0.833 116.597 115.700 0.106 0.000 2.383 270 S HA -0.195 4.277 4.470 0.002 0.000 0.227 270 S C 2.111 176.886 174.600 0.291 0.000 1.026 270 S CA 1.028 59.349 58.200 0.202 0.000 0.981 270 S CB -0.309 63.019 63.200 0.214 0.000 0.818 270 S HN 0.326 nan 8.310 nan 0.000 0.472 271 Q N 1.048 120.973 119.800 0.208 0.000 2.124 271 Q HA -0.064 4.277 4.340 0.002 0.000 0.202 271 Q C 2.194 178.147 176.000 -0.080 0.000 0.977 271 Q CA 1.493 57.358 55.803 0.103 0.000 0.850 271 Q CB -0.259 28.531 28.738 0.087 0.000 0.901 271 Q HN 0.709 nan 8.270 nan 0.000 0.429 272 E N 0.048 120.111 120.200 -0.229 0.000 2.204 272 E HA -0.151 4.200 4.350 0.002 0.000 0.194 272 E C 2.083 178.476 176.600 -0.345 0.000 0.989 272 E CA 1.481 57.518 56.400 -0.606 0.000 0.824 272 E CB -0.023 29.455 29.700 -0.369 0.000 0.756 272 E HN 0.496 nan 8.360 nan 0.000 0.477 273 T N -0.558 113.946 114.554 -0.084 0.000 2.881 273 T HA -0.100 4.251 4.350 0.002 0.000 0.270 273 T C 1.887 176.569 174.700 -0.030 0.000 1.068 273 T CA 0.640 62.733 62.100 -0.013 0.000 1.131 273 T CB -0.267 68.672 68.868 0.119 0.000 0.871 273 T HN 0.100 nan 8.240 nan 0.000 0.479 274 L N -0.081 121.186 121.223 0.074 0.000 2.376 274 L HA 0.034 4.375 4.340 0.002 0.000 0.219 274 L C 2.703 179.666 176.870 0.155 0.000 1.133 274 L CA 0.819 55.761 54.840 0.170 0.000 0.816 274 L CB -0.723 41.410 42.059 0.123 0.000 0.933 274 L HN 0.265 nan 8.230 nan 0.000 0.449 275 H N 1.087 120.111 119.070 -0.077 0.000 2.422 275 H HA -0.170 4.387 4.556 0.002 0.000 0.298 275 H C 2.124 177.367 175.328 -0.143 0.000 1.098 275 H CA 1.304 57.308 56.048 -0.073 0.000 1.315 275 H CB -0.241 29.493 29.762 -0.048 0.000 1.382 275 H HN 0.428 nan 8.280 nan 0.000 0.523 276 K N 0.012 120.316 120.400 -0.160 0.000 2.283 276 K HA -0.093 4.228 4.320 0.002 0.000 0.202 276 K C 1.030 177.417 176.600 -0.354 0.000 1.048 276 K CA 1.368 57.476 56.287 -0.299 0.000 0.948 276 K CB -0.209 32.047 32.500 -0.407 0.000 0.742 276 K HN 0.127 nan 8.250 nan 0.000 0.458 277 F N 1.786 121.689 119.950 -0.078 0.000 2.473 277 F HA 0.278 4.806 4.527 0.001 0.000 0.294 277 F C 1.428 177.159 175.800 -0.115 0.000 1.103 277 F CA -0.381 57.534 58.000 -0.142 0.000 1.442 277 F CB -0.293 38.606 39.000 -0.169 0.000 1.097 277 F HN 0.026 nan 8.300 nan 0.000 0.547 278 A N -0.232 122.614 122.820 0.043 0.000 2.286 278 A HA 0.549 4.870 4.320 0.002 0.000 0.286 278 A C 0.641 178.114 177.584 -0.184 0.000 1.097 278 A CA -0.414 51.595 52.037 -0.047 0.000 0.821 278 A CB 0.140 19.139 19.000 -0.002 0.000 1.076 278 A HN 0.074 nan 8.150 nan 0.000 0.490 279 S N 0.056 115.497 115.700 -0.432 0.000 2.589 279 S HA 0.226 4.697 4.470 0.002 0.000 0.265 279 S C 0.145 174.494 174.600 -0.419 0.000 1.342 279 S CA -0.158 57.637 58.200 -0.675 0.000 1.005 279 S CB 0.309 62.627 63.200 -1.469 0.000 0.909 279 S HN 0.560 nan 8.310 nan 0.000 0.555 280 K N 2.146 122.383 120.400 -0.272 0.000 2.138 280 K HA 0.434 4.756 4.320 0.002 0.000 0.263 280 K C -2.427 174.262 176.600 0.149 0.000 0.965 280 K CA -1.724 54.544 56.287 -0.031 0.000 0.868 280 K CB 0.617 33.090 32.500 -0.045 0.000 1.083 280 K HN 0.397 nan 8.250 nan 0.000 0.443 281 P HA 0.108 nan 4.420 nan 0.000 0.282 281 P C -0.049 177.312 177.300 0.102 0.000 1.249 281 P CA -0.314 62.842 63.100 0.093 0.000 0.806 281 P CB 1.518 33.242 31.700 0.039 0.000 0.984 282 A N 2.770 125.556 122.820 -0.057 0.000 1.986 282 A HA -0.208 4.113 4.320 0.002 0.000 0.220 282 A C 2.225 179.705 177.584 -0.173 0.000 1.171 282 A CA 2.381 54.287 52.037 -0.218 0.000 0.640 282 A CB -1.647 16.939 19.000 -0.690 0.000 0.811 282 A HN 0.699 nan 8.150 nan 0.000 0.451 283 S N -0.497 115.131 115.700 -0.121 0.000 2.419 283 S HA -0.196 4.275 4.470 0.002 0.000 0.235 283 S C 1.547 176.086 174.600 -0.101 0.000 1.019 283 S CA 1.665 59.814 58.200 -0.085 0.000 0.982 283 S CB -0.277 62.894 63.200 -0.049 0.000 0.789 283 S HN 0.693 nan 8.310 nan 0.000 0.490 284 E N -0.387 119.716 120.200 -0.162 0.000 2.251 284 E HA 0.265 4.616 4.350 0.002 0.000 0.194 284 E C 1.026 177.359 176.600 -0.446 0.000 0.964 284 E CA 0.476 56.676 56.400 -0.333 0.000 0.868 284 E CB 0.009 29.384 29.700 -0.542 0.000 0.828 284 E HN 0.664 nan 8.360 nan 0.000 0.481 285 F N 0.086 119.955 119.950 -0.135 0.000 2.749 285 F HA 0.136 4.664 4.527 0.002 0.000 0.300 285 F C 0.343 176.106 175.800 -0.063 0.000 1.103 285 F CA -0.145 57.716 58.000 -0.232 0.000 1.342 285 F CB 0.932 39.692 39.000 -0.400 0.000 1.098 285 F HN -0.227 nan 8.300 nan 0.000 0.586 286 V N 1.058 121.006 119.914 0.057 0.000 2.398 286 V HA 0.337 4.458 4.120 0.002 0.000 0.286 286 V C -0.499 175.616 176.094 0.035 0.000 1.026 286 V CA -0.841 61.483 62.300 0.040 0.000 0.868 286 V CB 1.518 33.320 31.823 -0.035 0.000 0.982 286 V HN -0.057 nan 8.190 nan 0.000 0.443 287 K N 5.099 125.524 120.400 0.042 0.000 2.358 287 K HA 0.619 4.941 4.320 0.002 0.000 0.260 287 K C -1.066 175.507 176.600 -0.045 0.000 0.956 287 K CA -0.336 55.958 56.287 0.011 0.000 0.834 287 K CB 1.519 34.038 32.500 0.033 0.000 1.102 287 K HN 0.414 nan 8.250 nan 0.000 0.431 288 I N 5.219 125.763 120.570 -0.043 0.000 2.330 288 I HA 0.312 4.483 4.170 0.002 0.000 0.289 288 I C -0.536 175.554 176.117 -0.045 0.000 1.001 288 I CA -0.580 60.681 61.300 -0.064 0.000 1.193 288 I CB 0.744 38.729 38.000 -0.026 0.000 1.345 288 I HN 0.462 nan 8.210 nan 0.000 0.461 289 L N 5.646 126.825 121.223 -0.073 0.000 2.307 289 L HA 0.369 4.710 4.340 0.002 0.000 0.284 289 L C 1.444 178.281 176.870 -0.055 0.000 1.023 289 L CA -0.634 54.157 54.840 -0.082 0.000 0.810 289 L CB 1.826 43.790 42.059 -0.158 0.000 1.231 289 L HN 0.569 nan 8.230 nan 0.000 0.423 290 D N 0.559 120.944 120.400 -0.024 0.000 2.183 290 D HA -0.071 4.571 4.640 0.002 0.000 0.203 290 D C 0.600 176.897 176.300 -0.006 0.000 0.969 290 D CA 0.820 54.824 54.000 0.006 0.000 0.842 290 D CB 0.281 41.092 40.800 0.020 0.000 0.957 290 D HN 0.603 nan 8.370 nan 0.000 0.484 291 T N -4.077 110.459 114.554 -0.029 0.000 2.887 291 T HA 0.407 4.758 4.350 0.002 0.000 0.292 291 T C 0.404 175.062 174.700 -0.069 0.000 1.087 291 T CA -0.846 61.263 62.100 0.016 0.000 1.009 291 T CB 0.999 69.911 68.868 0.075 0.000 1.203 291 T HN -0.179 nan 8.240 nan 0.000 0.518 292 F N 0.498 120.456 119.950 0.014 0.000 2.293 292 F HA 0.124 4.652 4.527 0.002 0.000 0.300 292 F C 2.484 178.272 175.800 -0.019 0.000 1.086 292 F CA 0.898 58.894 58.000 -0.007 0.000 1.375 292 F CB -0.464 38.538 39.000 0.002 0.000 1.045 292 F HN 0.700 nan 8.300 nan 0.000 0.516 293 E N 0.006 120.294 120.200 0.146 0.000 2.204 293 E HA -0.180 4.171 4.350 0.002 0.000 0.195 293 E C 1.855 178.481 176.600 0.043 0.000 0.990 293 E CA 0.686 57.136 56.400 0.084 0.000 0.821 293 E CB -0.097 29.645 29.700 0.069 0.000 0.750 293 E HN 0.174 nan 8.360 nan 0.000 0.477 294 K N 0.628 121.032 120.400 0.007 0.000 2.442 294 K HA -0.062 4.259 4.320 0.002 0.000 0.198 294 K C 1.938 178.514 176.600 -0.040 0.000 1.042 294 K CA 0.460 56.737 56.287 -0.017 0.000 0.958 294 K CB -0.169 32.306 32.500 -0.042 0.000 0.766 294 K HN 0.239 nan 8.250 nan 0.000 0.474 295 L N 0.965 122.140 121.223 -0.080 0.000 2.127 295 L HA -0.183 4.158 4.340 0.002 0.000 0.211 295 L C 2.607 179.531 176.870 0.090 0.000 1.089 295 L CA 1.272 56.023 54.840 -0.149 0.000 0.757 295 L CB -0.400 41.521 42.059 -0.230 0.000 0.899 295 L HN 0.186 nan 8.230 nan 0.000 0.434 296 K N 0.287 120.754 120.400 0.113 0.000 2.032 296 K HA -0.226 4.095 4.320 0.002 0.000 0.209 296 K C 1.540 178.252 176.600 0.187 0.000 1.048 296 K CA 2.036 58.431 56.287 0.181 0.000 0.927 296 K CB -0.062 32.508 32.500 0.117 0.000 0.712 296 K HN 0.267 nan 8.250 nan 0.000 0.441 297 D N 1.013 121.476 120.400 0.104 0.000 2.144 297 D HA -0.156 4.485 4.640 0.002 0.000 0.200 297 D C 1.882 178.234 176.300 0.087 0.000 0.978 297 D CA 0.608 54.652 54.000 0.073 0.000 0.833 297 D CB -0.225 40.597 40.800 0.037 0.000 0.961 297 D HN 0.140 nan 8.370 nan 0.000 0.470 298 L N 0.052 121.337 121.223 0.103 0.000 2.046 298 L HA -0.118 4.223 4.340 0.002 0.000 0.208 298 L C 2.020 179.047 176.870 0.262 0.000 1.077 298 L CA 1.310 56.229 54.840 0.131 0.000 0.747 298 L CB -0.666 41.428 42.059 0.057 0.000 0.896 298 L HN -0.057 nan 8.230 nan 0.000 0.432 299 F N -0.188 119.888 119.950 0.210 0.000 2.171 299 F HA -0.188 4.340 4.527 0.002 0.000 0.300 299 F C 2.301 178.134 175.800 0.056 0.000 1.090 299 F CA 1.926 60.026 58.000 0.166 0.000 1.293 299 F CB -0.862 38.230 39.000 0.152 0.000 1.013 299 F HN 0.061 nan 8.300 nan 0.000 0.486 300 T N -0.149 114.383 114.554 -0.036 0.000 2.746 300 T HA -0.225 4.126 4.350 0.002 0.000 0.267 300 T C 1.893 176.509 174.700 -0.140 0.000 1.039 300 T CA 1.640 63.647 62.100 -0.155 0.000 1.142 300 T CB -0.334 68.508 68.868 -0.042 0.000 0.866 300 T HN 0.421 nan 8.240 nan 0.000 0.444 301 E N 0.327 120.497 120.200 -0.050 0.000 2.077 301 E HA -0.143 4.208 4.350 0.002 0.000 0.193 301 E C 2.189 178.757 176.600 -0.054 0.000 0.989 301 E CA 0.907 57.286 56.400 -0.034 0.000 0.800 301 E CB -0.164 29.541 29.700 0.008 0.000 0.746 301 E HN 0.293 nan 8.360 nan 0.000 0.452 302 L N 1.242 122.436 121.223 -0.049 0.000 2.046 302 L HA -0.213 4.128 4.340 0.002 0.000 0.208 302 L C 2.172 178.953 176.870 -0.148 0.000 1.077 302 L CA 1.802 56.609 54.840 -0.056 0.000 0.747 302 L CB -0.363 41.708 42.059 0.020 0.000 0.896 302 L HN 0.133 nan 8.230 nan 0.000 0.432 303 Q N -0.577 119.051 119.800 -0.286 0.000 2.170 303 Q HA -0.174 4.167 4.340 0.002 0.000 0.203 303 Q C 1.799 177.659 176.000 -0.234 0.000 0.976 303 Q CA 1.292 56.904 55.803 -0.319 0.000 0.858 303 Q CB -0.105 28.346 28.738 -0.479 0.000 0.907 303 Q HN 0.450 nan 8.270 nan 0.000 0.433 304 K N 0.559 120.851 120.400 -0.181 0.000 2.442 304 K HA -0.087 4.234 4.320 0.002 0.000 0.198 304 K C 0.885 177.401 176.600 -0.139 0.000 1.042 304 K CA 0.851 57.049 56.287 -0.149 0.000 0.958 304 K CB 0.140 32.594 32.500 -0.077 0.000 0.766 304 K HN 0.000 nan 8.250 nan 0.000 0.474 305 K N 0.470 120.814 120.400 -0.093 0.000 2.440 305 K HA 0.285 4.606 4.320 0.002 0.000 0.206 305 K C 0.169 176.767 176.600 -0.003 0.000 1.025 305 K CA -0.036 56.277 56.287 0.044 0.000 1.135 305 K CB 0.360 32.913 32.500 0.087 0.000 0.856 305 K HN 0.013 nan 8.250 nan 0.000 0.502 306 I N 1.458 121.885 120.570 -0.239 0.000 2.371 306 I HA 0.188 4.359 4.170 0.002 0.000 0.290 306 I C -0.683 175.175 176.117 -0.432 0.000 1.028 306 I CA -0.577 60.606 61.300 -0.193 0.000 1.345 306 I CB 0.512 38.409 38.000 -0.171 0.000 1.407 306 I HN 0.041 nan 8.210 nan 0.000 0.501 307 Y N 3.943 124.256 120.300 0.021 0.000 2.562 307 Y HA 0.432 4.983 4.550 0.002 0.000 0.345 307 Y C -0.291 175.629 175.900 0.033 0.000 1.045 307 Y CA -0.968 57.144 58.100 0.021 0.000 1.028 307 Y CB 1.838 40.309 38.460 0.019 0.000 1.297 307 Y HN 0.084 nan 8.280 nan 0.000 0.463 308 V N 4.590 124.616 119.914 0.186 0.000 2.461 308 V HA 0.372 4.493 4.120 0.002 0.000 0.275 308 V C 0.060 176.227 176.094 0.121 0.000 1.047 308 V CA -0.238 62.135 62.300 0.122 0.000 0.955 308 V CB 0.333 32.205 31.823 0.082 0.000 0.988 308 V HN 0.548 nan 8.190 nan 0.000 0.471 309 I N 0.000 120.625 120.570 0.092 0.000 2.984 309 I HA 0.000 4.171 4.170 0.002 0.000 0.288 309 I CA 0.000 61.336 61.300 0.061 0.000 1.566 309 I CB 0.000 38.034 38.000 0.056 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494