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 3hi6_1_B DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKcSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LcTELQKKIY 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 3.960 3.960 -0.000 0.000 0.244 128 G C 0.000 174.790 174.900 -0.183 0.000 0.946 128 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 129 N N -0.030 118.569 118.700 -0.169 0.000 2.492 129 N HA 0.453 5.193 4.740 -0.000 0.000 0.260 129 N C -0.219 175.124 175.510 -0.278 0.000 1.215 129 N CA 0.048 52.966 53.050 -0.221 0.000 0.923 129 N CB 1.975 40.367 38.487 -0.158 0.000 1.092 129 N HN 0.298 nan 8.380 nan 0.000 0.448 130 V N 1.936 121.614 119.914 -0.393 0.000 2.569 130 V HA 0.176 4.296 4.120 -0.000 0.000 0.301 130 V C -0.952 174.959 176.094 -0.305 0.000 1.044 130 V CA -0.912 61.176 62.300 -0.354 0.000 0.874 130 V CB 2.081 33.608 31.823 -0.492 0.000 1.002 130 V HN 0.485 nan 8.190 nan 0.000 0.424 131 D N 4.456 124.731 120.400 -0.208 0.000 2.359 131 D HA 0.491 5.131 4.640 -0.000 0.000 0.230 131 D C -0.485 175.898 176.300 0.138 0.000 1.118 131 D CA 0.135 54.017 54.000 -0.197 0.000 0.844 131 D CB 1.996 42.564 40.800 -0.387 0.000 1.059 131 D HN 0.387 nan 8.370 nan 0.000 0.493 132 L N 2.804 124.078 121.223 0.085 0.000 2.333 132 L HA 0.454 4.793 4.340 -0.000 0.000 0.280 132 L C -1.161 175.712 176.870 0.005 0.000 1.004 132 L CA -0.732 54.136 54.840 0.047 0.000 0.820 132 L CB 1.550 43.514 42.059 -0.157 0.000 1.247 132 L HN 0.036 nan 8.230 nan 0.000 0.416 133 V N 4.959 124.864 119.914 -0.016 0.000 2.398 133 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 133 V C -0.459 175.567 176.094 -0.114 0.000 1.026 133 V CA -0.389 61.807 62.300 -0.173 0.000 0.868 133 V CB 1.230 32.905 31.823 -0.245 0.000 0.982 133 V HN 0.450 nan 8.190 nan 0.000 0.443 134 F N 5.337 125.347 119.950 0.099 0.000 2.421 134 F HA 0.461 4.988 4.527 -0.000 0.000 0.358 134 F C 0.001 175.952 175.800 0.251 0.000 1.115 134 F CA -0.556 57.555 58.000 0.184 0.000 1.160 134 F CB 1.062 40.147 39.000 0.141 0.000 1.123 134 F HN 0.283 nan 8.300 nan 0.000 0.508 135 L N 7.485 128.964 121.223 0.427 0.000 2.283 135 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 135 L C -0.935 176.279 176.870 0.573 0.000 1.033 135 L CA -0.713 54.353 54.840 0.378 0.000 0.848 135 L CB -0.325 41.808 42.059 0.123 0.000 1.226 135 L HN 0.405 nan 8.230 nan 0.000 0.429 136 F N 1.307 121.500 119.950 0.405 0.000 2.508 136 F HA 0.569 5.096 4.527 -0.000 0.000 0.325 136 F C -0.130 175.705 175.800 0.058 0.000 1.090 136 F CA -1.042 57.129 58.000 0.286 0.000 0.945 136 F CB 0.963 40.055 39.000 0.154 0.000 1.156 136 F HN 0.347 nan 8.300 nan 0.000 0.463 137 D N 2.512 122.880 120.400 -0.053 0.000 2.336 137 D HA 0.222 4.861 4.640 -0.000 0.000 0.249 137 D C 0.761 176.926 176.300 -0.226 0.000 1.213 137 D CA 0.021 53.620 54.000 -0.668 0.000 0.870 137 D CB 1.569 42.234 40.800 -0.225 0.000 1.076 137 D HN 0.909 nan 8.370 nan 0.000 0.483 138 G N 2.463 111.013 108.800 -0.417 0.000 3.284 138 G HA2 0.028 3.988 3.960 -0.000 0.000 0.236 138 G HA3 0.028 3.988 3.960 -0.000 0.000 0.236 138 G C 0.688 175.440 174.900 -0.247 0.000 1.158 138 G CA -0.049 44.937 45.100 -0.190 0.000 0.774 138 G HN 0.486 nan 8.290 nan 0.000 0.545 139 S N -0.993 114.559 115.700 -0.246 0.000 2.614 139 S HA 0.287 4.757 4.470 -0.000 0.000 0.265 139 S C 1.385 175.871 174.600 -0.190 0.000 1.303 139 S CA -0.521 57.559 58.200 -0.201 0.000 1.000 139 S CB 1.391 64.518 63.200 -0.122 0.000 0.935 139 S HN 0.053 nan 8.310 nan 0.000 0.551 140 M N 1.711 121.201 119.600 -0.184 0.000 2.557 140 M HA -0.077 4.402 4.480 -0.000 0.000 0.259 140 M C 2.000 178.251 176.300 -0.082 0.000 1.086 140 M CA 1.023 56.220 55.300 -0.173 0.000 1.096 140 M CB -0.562 31.943 32.600 -0.158 0.000 1.424 140 M HN 0.991 nan 8.290 nan 0.000 0.488 141 S N 0.567 116.238 115.700 -0.048 0.000 2.399 141 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 141 S C 0.703 175.321 174.600 0.030 0.000 1.022 141 S CA 0.357 58.549 58.200 -0.013 0.000 0.983 141 S CB -0.750 62.449 63.200 -0.001 0.000 0.803 141 S HN 0.378 nan 8.310 nan 0.000 0.480 142 L N 2.606 123.859 121.223 0.051 0.000 2.456 142 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 142 L C 0.732 177.662 176.870 0.099 0.000 1.189 142 L CA 0.348 55.251 54.840 0.105 0.000 0.846 142 L CB 0.224 42.383 42.059 0.167 0.000 1.111 142 L HN 0.327 nan 8.230 nan 0.000 0.475 143 Q N 4.537 124.403 119.800 0.110 0.000 2.340 143 Q HA 0.105 4.445 4.340 -0.000 0.000 0.249 143 Q C -1.505 174.577 176.000 0.137 0.000 0.957 143 Q CA -1.586 54.276 55.803 0.099 0.000 0.882 143 Q CB 0.485 29.274 28.738 0.085 0.000 1.235 143 Q HN 0.389 nan 8.270 nan 0.000 0.439 144 P HA -0.229 nan 4.420 nan 0.000 0.216 144 P C 0.311 177.705 177.300 0.156 0.000 1.157 144 P CA 1.425 64.625 63.100 0.167 0.000 0.880 144 P CB 0.230 31.997 31.700 0.112 0.000 0.791 145 D N -0.804 119.654 120.400 0.097 0.000 2.178 145 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 145 D C 1.886 178.219 176.300 0.055 0.000 0.980 145 D CA 1.002 55.038 54.000 0.061 0.000 0.842 145 D CB -0.494 40.329 40.800 0.038 0.000 0.948 145 D HN 0.368 nan 8.370 nan 0.000 0.472 146 E N -0.522 119.728 120.200 0.085 0.000 2.072 146 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 146 E C 1.807 178.462 176.600 0.093 0.000 0.985 146 E CA 0.424 56.868 56.400 0.074 0.000 0.801 146 E CB -0.173 29.583 29.700 0.093 0.000 0.750 146 E HN 0.237 nan 8.360 nan 0.000 0.452 147 F N 1.924 121.874 119.950 0.001 0.000 2.186 147 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 147 F C 2.444 178.189 175.800 -0.092 0.000 1.090 147 F CA 1.464 59.436 58.000 -0.048 0.000 1.307 147 F CB -0.051 38.884 39.000 -0.108 0.000 1.019 147 F HN -0.079 nan 8.300 nan 0.000 0.489 148 Q N 0.981 120.724 119.800 -0.095 0.000 2.084 148 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 148 Q C 2.114 177.993 176.000 -0.202 0.000 0.978 148 Q CA 1.941 57.631 55.803 -0.188 0.000 0.844 148 Q CB -0.294 28.409 28.738 -0.059 0.000 0.898 148 Q HN 0.393 nan 8.270 nan 0.000 0.426 149 K N -0.364 119.962 120.400 -0.123 0.000 2.103 149 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 149 K C 2.034 178.559 176.600 -0.125 0.000 1.048 149 K CA 1.456 57.683 56.287 -0.100 0.000 0.930 149 K CB -0.200 32.263 32.500 -0.062 0.000 0.716 149 K HN 0.274 nan 8.250 nan 0.000 0.444 150 I N 1.005 121.460 120.570 -0.192 0.000 2.179 150 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 150 I C 2.141 178.055 176.117 -0.339 0.000 1.088 150 I CA 1.251 62.427 61.300 -0.207 0.000 1.357 150 I CB -0.315 37.573 38.000 -0.187 0.000 1.051 150 I HN 0.129 nan 8.210 nan 0.000 0.409 151 L N 0.315 121.211 121.223 -0.546 0.000 2.012 151 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 151 L C 2.222 178.859 176.870 -0.388 0.000 1.073 151 L CA 1.446 55.948 54.840 -0.563 0.000 0.748 151 L CB -0.801 40.923 42.059 -0.558 0.000 0.891 151 L HN 0.282 nan 8.230 nan 0.000 0.431 152 D N -0.481 119.757 120.400 -0.270 0.000 2.144 152 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 152 D C 1.887 178.082 176.300 -0.174 0.000 0.984 152 D CA 1.104 54.986 54.000 -0.197 0.000 0.834 152 D CB -0.213 40.509 40.800 -0.131 0.000 0.955 152 D HN 0.233 nan 8.370 nan 0.000 0.465 153 F N 1.116 120.899 119.950 -0.278 0.000 2.102 153 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 153 F C 2.312 177.897 175.800 -0.358 0.000 1.105 153 F CA 1.307 59.160 58.000 -0.245 0.000 1.239 153 F CB -0.266 38.626 39.000 -0.180 0.000 0.991 153 F HN -0.170 nan 8.300 nan 0.000 0.474 154 M N 0.214 119.444 119.600 -0.617 0.000 2.117 154 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 154 M C 2.146 177.933 176.300 -0.856 0.000 1.065 154 M CA 1.884 56.476 55.300 -1.180 0.000 1.114 154 M CB -0.476 31.336 32.600 -1.315 0.000 1.361 154 M HN 0.068 nan 8.290 nan 0.000 0.408 155 K N 0.084 120.149 120.400 -0.559 0.000 2.057 155 K HA -0.144 4.175 4.320 -0.000 0.000 0.206 155 K C 1.516 177.903 176.600 -0.355 0.000 1.050 155 K CA 1.253 57.304 56.287 -0.393 0.000 0.935 155 K CB -0.229 32.093 32.500 -0.297 0.000 0.715 155 K HN 0.280 nan 8.250 nan 0.000 0.439 156 D N 0.623 120.808 120.400 -0.359 0.000 2.117 156 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 156 D C 1.986 178.074 176.300 -0.352 0.000 0.987 156 D CA 0.941 54.759 54.000 -0.304 0.000 0.829 156 D CB -0.265 40.380 40.800 -0.258 0.000 0.961 156 D HN -0.069 nan 8.370 nan 0.000 0.460 157 V N 0.884 120.498 119.914 -0.500 0.000 2.307 157 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 157 V C 2.520 178.365 176.094 -0.415 0.000 1.045 157 V CA 1.352 63.387 62.300 -0.441 0.000 1.024 157 V CB -0.402 31.152 31.823 -0.449 0.000 0.651 157 V HN 0.195 nan 8.190 nan 0.000 0.449 158 M N -0.651 118.622 119.600 -0.546 0.000 2.159 158 M HA -0.211 4.268 4.480 -0.000 0.000 0.263 158 M C 2.262 178.411 176.300 -0.252 0.000 1.063 158 M CA 1.888 56.797 55.300 -0.652 0.000 1.110 158 M CB -0.454 31.805 32.600 -0.568 0.000 1.374 158 M HN 0.227 nan 8.290 nan 0.000 0.411 159 K N 0.066 120.338 120.400 -0.213 0.000 2.057 159 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 159 K C 2.075 178.617 176.600 -0.097 0.000 1.050 159 K CA 1.105 57.319 56.287 -0.121 0.000 0.935 159 K CB -0.117 32.306 32.500 -0.128 0.000 0.715 159 K HN 0.215 nan 8.250 nan 0.000 0.439 160 K N 0.652 120.967 120.400 -0.141 0.000 2.001 160 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 160 K C 0.300 176.848 176.600 -0.086 0.000 1.048 160 K CA 1.239 57.458 56.287 -0.114 0.000 0.932 160 K CB 0.087 32.497 32.500 -0.150 0.000 0.715 160 K HN 0.146 nan 8.250 nan 0.000 0.437 161 c N 2.446 120.962 118.600 -0.139 0.000 2.865 161 c HA 0.194 4.764 4.570 -0.000 0.000 0.545 161 c C 1.465 175.599 174.090 0.073 0.000 1.154 161 c CA -0.478 55.757 56.329 -0.157 0.000 1.375 161 c CB -1.469 40.685 42.510 -0.594 0.000 1.627 161 c HN 0.457 nan 8.230 nan 0.000 0.623 162 S N 0.282 116.058 115.700 0.127 0.000 2.548 162 S HA -0.039 4.431 4.470 -0.000 0.000 0.215 162 S C 0.686 175.440 174.600 0.257 0.000 0.976 162 S CA -0.140 58.189 58.200 0.216 0.000 0.908 162 S CB -0.231 63.039 63.200 0.117 0.000 0.781 162 S HN 0.825 nan 8.310 nan 0.000 0.519 163 N N 1.852 120.698 118.700 0.243 0.000 2.415 163 N HA 0.036 4.776 4.740 -0.000 0.000 0.248 163 N C 0.572 176.221 175.510 0.232 0.000 1.271 163 N CA 0.484 53.657 53.050 0.204 0.000 0.913 163 N CB 0.126 38.710 38.487 0.161 0.000 1.129 163 N HN 0.006 nan 8.380 nan 0.000 0.444 164 T N 0.221 114.867 114.554 0.153 0.000 2.897 164 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 164 T C 1.779 176.533 174.700 0.090 0.000 1.084 164 T CA 1.889 64.068 62.100 0.131 0.000 1.123 164 T CB -0.477 68.436 68.868 0.076 0.000 0.865 164 T HN 0.784 nan 8.240 nan 0.000 0.496 165 S N -0.154 115.576 115.700 0.049 0.000 2.399 165 S HA -0.072 4.397 4.470 -0.000 0.000 0.231 165 S C 0.552 175.044 174.600 -0.180 0.000 1.022 165 S CA 0.430 58.584 58.200 -0.078 0.000 0.983 165 S CB -0.629 62.492 63.200 -0.130 0.000 0.803 165 S HN 0.524 nan 8.310 nan 0.000 0.480 166 Y N 2.116 122.384 120.300 -0.053 0.000 2.308 166 Y HA 0.532 5.082 4.550 -0.000 0.000 0.329 166 Y C 0.758 176.499 175.900 -0.265 0.000 1.111 166 Y CA -0.464 57.492 58.100 -0.241 0.000 1.179 166 Y CB 0.895 39.226 38.460 -0.214 0.000 1.201 166 Y HN 0.250 nan 8.280 nan 0.000 0.483 167 Q N 2.911 122.509 119.800 -0.336 0.000 2.394 167 Q HA 0.537 4.877 4.340 -0.000 0.000 0.273 167 Q C -1.721 173.954 176.000 -0.542 0.000 1.089 167 Q CA -0.905 54.737 55.803 -0.268 0.000 0.812 167 Q CB 2.563 31.299 28.738 -0.003 0.000 1.353 167 Q HN 0.547 nan 8.270 nan 0.000 0.438 168 F N 0.287 120.115 119.950 -0.203 0.000 2.563 168 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 168 F C -0.135 175.668 175.800 0.006 0.000 1.076 168 F CA -0.785 57.171 58.000 -0.073 0.000 0.921 168 F CB 2.020 40.908 39.000 -0.187 0.000 1.209 168 F HN 0.554 nan 8.300 nan 0.000 0.462 169 A N 1.247 123.910 122.820 -0.262 0.000 2.469 169 A HA 0.977 5.296 4.320 -0.000 0.000 0.299 169 A C -1.614 175.565 177.584 -0.674 0.000 1.098 169 A CA -0.709 50.864 52.037 -0.772 0.000 0.737 169 A CB 1.550 19.755 19.000 -1.325 0.000 1.312 169 A HN 1.118 nan 8.150 nan 0.000 0.414 170 A N 0.518 122.728 122.820 -1.016 0.000 2.398 170 A HA 0.679 4.999 4.320 -0.000 0.000 0.301 170 A C -1.340 176.212 177.584 -0.053 0.000 1.041 170 A CA -0.422 51.417 52.037 -0.330 0.000 0.711 170 A CB 1.426 20.255 19.000 -0.284 0.000 1.240 170 A HN 1.325 nan 8.150 nan 0.000 0.420 171 V N 2.947 122.978 119.914 0.195 0.000 2.444 171 V HA 0.364 4.483 4.120 -0.000 0.000 0.294 171 V C 0.061 176.112 176.094 -0.072 0.000 1.022 171 V CA -0.473 61.904 62.300 0.127 0.000 0.850 171 V CB 1.507 33.413 31.823 0.139 0.000 0.992 171 V HN 0.984 nan 8.190 nan 0.000 0.426 172 Q N 4.259 123.847 119.800 -0.353 0.000 2.288 172 Q HA 0.554 4.894 4.340 -0.000 0.000 0.254 172 Q C -1.234 174.644 176.000 -0.203 0.000 0.932 172 Q CA -0.424 54.873 55.803 -0.843 0.000 0.902 172 Q CB 1.247 29.582 28.738 -0.671 0.000 1.203 172 Q HN 0.734 nan 8.270 nan 0.000 0.415 173 F N 0.944 120.733 119.950 -0.269 0.000 2.563 173 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 173 F C -0.330 175.452 175.800 -0.030 0.000 1.076 173 F CA -0.632 57.357 58.000 -0.018 0.000 0.921 173 F CB 1.896 40.957 39.000 0.101 0.000 1.209 173 F HN 0.501 nan 8.300 nan 0.000 0.462 174 S N 1.083 116.799 115.700 0.027 0.000 4.340 174 S HA 0.191 4.661 4.470 -0.000 0.000 0.177 174 S C 1.099 175.731 174.600 0.053 0.000 1.243 174 S CA 0.611 58.776 58.200 -0.058 0.000 1.127 174 S CB 0.468 63.570 63.200 -0.164 0.000 2.035 174 S HN 0.768 nan 8.310 nan 0.000 0.741 175 T N 1.938 116.453 114.554 -0.065 0.000 2.821 175 T HA 0.260 4.610 4.350 -0.000 0.000 0.267 175 T C 0.619 175.141 174.700 -0.296 0.000 1.046 175 T CA 1.162 63.203 62.100 -0.099 0.000 1.139 175 T CB -0.212 68.593 68.868 -0.104 0.000 0.871 175 T HN 0.361 nan 8.240 nan 0.000 0.454 176 S N -0.678 114.778 115.700 -0.408 0.000 2.806 176 S HA 0.689 5.159 4.470 -0.000 0.000 0.315 176 S C -1.651 172.519 174.600 -0.717 0.000 1.127 176 S CA -0.810 56.911 58.200 -0.798 0.000 0.918 176 S CB 0.942 63.873 63.200 -0.448 0.000 1.240 176 S HN 0.268 nan 8.310 nan 0.000 0.552 177 Y N 0.795 120.944 120.300 -0.252 0.000 2.425 177 Y HA 0.676 5.226 4.550 -0.000 0.000 0.344 177 Y C -0.119 175.549 175.900 -0.386 0.000 0.969 177 Y CA -1.040 56.824 58.100 -0.393 0.000 1.052 177 Y CB 1.122 39.098 38.460 -0.808 0.000 1.215 177 Y HN 0.443 nan 8.280 nan 0.000 0.451 178 K N 1.147 121.493 120.400 -0.090 0.000 2.471 178 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 178 K C -1.150 175.496 176.600 0.076 0.000 0.938 178 K CA -0.553 55.726 56.287 -0.013 0.000 0.796 178 K CB 1.411 33.912 32.500 0.001 0.000 1.161 178 K HN 0.732 nan 8.250 nan 0.000 0.425 179 T N 4.234 118.884 114.554 0.160 0.000 2.750 179 T HA 0.033 4.383 4.350 -0.000 0.000 0.286 179 T C 0.924 175.695 174.700 0.119 0.000 0.911 179 T CA -0.208 61.971 62.100 0.131 0.000 1.130 179 T CB 0.674 69.616 68.868 0.124 0.000 0.873 179 T HN 0.517 nan 8.240 nan 0.000 0.536 180 E N 2.327 122.605 120.200 0.130 0.000 2.112 180 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 180 E C 0.398 177.191 176.600 0.321 0.000 0.979 180 E CA 0.878 57.416 56.400 0.232 0.000 0.814 180 E CB 0.129 30.037 29.700 0.347 0.000 0.762 180 E HN 0.784 nan 8.360 nan 0.000 0.460 181 F N 0.050 120.089 119.950 0.148 0.000 2.665 181 F HA 0.406 4.933 4.527 -0.000 0.000 0.308 181 F C -1.315 174.516 175.800 0.052 0.000 1.112 181 F CA -1.739 56.338 58.000 0.127 0.000 0.972 181 F CB 0.949 40.049 39.000 0.168 0.000 1.295 181 F HN -0.277 nan 8.300 nan 0.000 0.440 182 D N 1.252 121.766 120.400 0.189 0.000 2.487 182 D HA 0.373 5.012 4.640 -0.000 0.000 0.262 182 D C 0.547 176.933 176.300 0.144 0.000 1.130 182 D CA -0.632 53.340 54.000 -0.048 0.000 1.038 182 D CB 0.536 41.335 40.800 -0.003 0.000 1.142 182 D HN 0.349 nan 8.370 nan 0.000 0.575 183 F N -0.210 119.860 119.950 0.200 0.000 2.154 183 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 183 F C 2.712 178.687 175.800 0.291 0.000 1.087 183 F CA 1.613 59.761 58.000 0.246 0.000 1.274 183 F CB -0.902 38.167 39.000 0.114 0.000 1.009 183 F HN 0.450 nan 8.300 nan 0.000 0.485 184 S N -0.668 115.259 115.700 0.379 0.000 2.406 184 S HA -0.136 4.333 4.470 -0.000 0.000 0.228 184 S C 1.717 176.457 174.600 0.233 0.000 1.020 184 S CA 1.144 59.498 58.200 0.258 0.000 0.965 184 S CB -0.478 62.830 63.200 0.179 0.000 0.798 184 S HN 0.284 nan 8.310 nan 0.000 0.488 185 D N 0.728 121.311 120.400 0.305 0.000 2.097 185 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 185 D C 1.648 178.152 176.300 0.340 0.000 0.989 185 D CA 1.454 55.662 54.000 0.346 0.000 0.827 185 D CB -0.668 40.392 40.800 0.433 0.000 0.966 185 D HN 0.593 nan 8.370 nan 0.000 0.456 186 Y N 1.877 122.365 120.300 0.313 0.000 2.128 186 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 186 Y C 2.216 178.232 175.900 0.194 0.000 1.154 186 Y CA 1.255 59.503 58.100 0.247 0.000 1.149 186 Y CB -0.376 38.349 38.460 0.442 0.000 0.976 186 Y HN -0.210 nan 8.280 nan 0.000 0.505 187 V N 1.096 121.093 119.914 0.139 0.000 2.358 187 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 187 V C 2.438 178.448 176.094 -0.139 0.000 1.047 187 V CA 2.294 64.590 62.300 -0.006 0.000 1.035 187 V CB -0.693 31.204 31.823 0.123 0.000 0.658 187 V HN 0.414 nan 8.190 nan 0.000 0.452 188 K N -1.458 118.843 120.400 -0.165 0.000 2.148 188 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 188 K C 1.884 178.111 176.600 -0.622 0.000 1.050 188 K CA 1.813 57.851 56.287 -0.415 0.000 0.942 188 K CB -0.121 32.078 32.500 -0.502 0.000 0.724 188 K HN 0.564 nan 8.250 nan 0.000 0.446 189 W N -0.023 121.202 121.300 -0.124 0.000 2.922 189 W HA 0.233 4.893 4.660 -0.000 0.000 0.260 189 W C 0.249 176.627 176.519 -0.234 0.000 1.088 189 W CA -0.438 56.816 57.345 -0.151 0.000 1.694 189 W CB 0.385 29.764 29.460 -0.136 0.000 1.064 189 W HN -0.149 nan 8.180 nan 0.000 0.611 190 K N 1.695 121.985 120.400 -0.183 0.000 3.148 190 K HA -0.251 4.069 4.320 -0.000 0.000 0.267 190 K C -1.216 175.301 176.600 -0.138 0.000 0.996 190 K CA 0.954 57.000 56.287 -0.402 0.000 0.737 190 K CB -1.320 30.946 32.500 -0.389 0.000 1.308 190 K HN 0.094 nan 8.250 nan 0.000 0.470 191 D N -0.539 119.812 120.400 -0.082 0.000 2.358 191 D HA 0.267 4.907 4.640 -0.000 0.000 0.253 191 D C -2.052 174.166 176.300 -0.136 0.000 1.288 191 D CA -2.270 51.685 54.000 -0.075 0.000 0.950 191 D CB 1.543 42.319 40.800 -0.040 0.000 1.197 191 D HN -0.102 nan 8.370 nan 0.000 0.550 192 P HA -0.078 nan 4.420 nan 0.000 0.218 192 P C 0.813 177.993 177.300 -0.201 0.000 1.148 192 P CA 0.836 63.829 63.100 -0.177 0.000 0.822 192 P CB 0.471 32.071 31.700 -0.167 0.000 0.784 193 D N -0.625 119.671 120.400 -0.174 0.000 2.117 193 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 193 D C 1.952 178.134 176.300 -0.197 0.000 0.982 193 D CA 1.497 55.392 54.000 -0.176 0.000 0.828 193 D CB -0.467 40.244 40.800 -0.148 0.000 0.967 193 D HN 0.095 nan 8.370 nan 0.000 0.464 194 A N 0.837 123.532 122.820 -0.209 0.000 1.929 194 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 194 A C 2.376 179.803 177.584 -0.261 0.000 1.176 194 A CA 0.600 52.482 52.037 -0.258 0.000 0.628 194 A CB -0.638 18.175 19.000 -0.313 0.000 0.816 194 A HN 0.150 nan 8.150 nan 0.000 0.444 195 L N -1.034 120.024 121.223 -0.275 0.000 2.141 195 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 195 L C 1.971 178.786 176.870 -0.091 0.000 1.094 195 L CA 0.819 55.478 54.840 -0.302 0.000 0.763 195 L CB -0.202 41.424 42.059 -0.722 0.000 0.908 195 L HN 0.340 nan 8.230 nan 0.000 0.437 196 L N -1.130 120.033 121.223 -0.100 0.000 2.616 196 L HA 0.023 4.363 4.340 -0.000 0.000 0.229 196 L C 2.177 179.003 176.870 -0.073 0.000 1.110 196 L CA -0.103 54.726 54.840 -0.019 0.000 0.884 196 L CB -0.006 41.995 42.059 -0.096 0.000 1.115 196 L HN 0.086 nan 8.230 nan 0.000 0.481 197 K N 0.379 120.675 120.400 -0.173 0.000 2.107 197 K HA -0.235 4.085 4.320 -0.000 0.000 0.211 197 K C 1.561 177.951 176.600 -0.351 0.000 1.049 197 K CA 1.657 57.746 56.287 -0.330 0.000 0.927 197 K CB -0.056 32.127 32.500 -0.528 0.000 0.714 197 K HN 0.358 nan 8.250 nan 0.000 0.452 198 H N -0.572 118.498 119.070 0.001 0.000 2.505 198 H HA 0.177 4.733 4.556 -0.000 0.000 0.289 198 H C -0.499 174.873 175.328 0.074 0.000 1.052 198 H CA -0.269 55.795 56.048 0.026 0.000 1.156 198 H CB 0.072 29.841 29.762 0.012 0.000 1.507 198 H HN -0.065 nan 8.280 nan 0.000 0.548 199 V N 2.436 122.453 119.914 0.172 0.000 2.540 199 V HA -0.086 4.034 4.120 -0.000 0.000 0.297 199 V C 0.670 176.887 176.094 0.205 0.000 1.024 199 V CA 0.273 62.707 62.300 0.223 0.000 1.105 199 V CB 0.650 32.637 31.823 0.273 0.000 0.938 199 V HN 0.184 nan 8.190 nan 0.000 0.482 200 K N 4.661 125.173 120.400 0.188 0.000 2.240 200 K HA 0.262 4.581 4.320 -0.000 0.000 0.271 200 K C -0.168 176.530 176.600 0.164 0.000 1.018 200 K CA -0.281 56.096 56.287 0.150 0.000 0.874 200 K CB 0.430 32.988 32.500 0.097 0.000 1.098 200 K HN 0.771 nan 8.250 nan 0.000 0.458 201 H N 5.354 124.428 119.070 0.007 0.000 2.955 201 H HA 0.030 4.585 4.556 -0.000 0.000 0.290 201 H C 0.825 176.039 175.328 -0.190 0.000 1.047 201 H CA -0.085 55.859 56.048 -0.174 0.000 1.484 201 H CB 0.715 30.300 29.762 -0.296 0.000 1.501 201 H HN 0.668 nan 8.280 nan 0.000 0.521 202 M N 4.099 123.643 119.600 -0.093 0.000 2.098 202 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 202 M C 1.067 177.195 176.300 -0.287 0.000 1.072 202 M CA 1.132 56.331 55.300 -0.169 0.000 1.133 202 M CB 0.154 32.663 32.600 -0.152 0.000 1.344 202 M HN 0.724 nan 8.290 nan 0.000 0.414 203 L N 0.216 121.170 121.223 -0.449 0.000 3.730 203 L HA -0.251 4.089 4.340 -0.000 0.000 0.410 203 L C -0.078 176.638 176.870 -0.257 0.000 1.234 203 L CA -0.302 54.259 54.840 -0.465 0.000 0.911 203 L CB -2.118 39.634 42.059 -0.512 0.000 1.942 203 L HN 0.320 nan 8.230 nan 0.000 0.860 204 L N -1.651 119.451 121.223 -0.200 0.000 2.808 204 L HA 0.528 4.868 4.340 -0.000 0.000 0.222 204 L C 0.948 177.761 176.870 -0.096 0.000 2.023 204 L CA -0.977 53.785 54.840 -0.131 0.000 2.647 204 L CB 0.149 42.140 42.059 -0.114 0.000 2.689 204 L HN -0.029 nan 8.230 nan 0.000 0.616 205 L N -0.735 120.456 121.223 -0.055 0.000 2.744 205 L HA 0.315 4.655 4.340 -0.000 0.000 0.218 205 L C -0.201 176.694 176.870 0.042 0.000 1.190 205 L CA -0.174 54.664 54.840 -0.004 0.000 0.869 205 L CB 0.474 42.542 42.059 0.015 0.000 1.652 205 L HN 0.453 nan 8.230 nan 0.000 0.519 206 T N 0.127 114.756 114.554 0.126 0.000 3.504 206 T HA 0.218 4.568 4.350 -0.000 0.000 0.286 206 T C -0.283 174.633 174.700 0.361 0.000 1.530 206 T CA -0.465 61.788 62.100 0.255 0.000 1.652 206 T CB -0.372 68.635 68.868 0.231 0.000 0.895 206 T HN 0.286 nan 8.240 nan 0.000 0.674 207 N N 1.856 120.791 118.700 0.392 0.000 3.245 207 N HA 0.098 4.838 4.740 -0.000 0.000 0.296 207 N C 1.274 176.961 175.510 0.295 0.000 1.254 207 N CA -0.047 53.224 53.050 0.369 0.000 1.190 207 N CB 0.686 39.383 38.487 0.350 0.000 1.460 207 N HN 0.396 nan 8.380 nan 0.000 0.538 208 T N -0.643 114.014 114.554 0.171 0.000 2.821 208 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 208 T C 1.551 175.975 174.700 -0.461 0.000 1.046 208 T CA 0.967 62.839 62.100 -0.379 0.000 1.139 208 T CB -0.183 68.506 68.868 -0.298 0.000 0.871 208 T HN 0.303 nan 8.240 nan 0.000 0.454 209 F N 1.754 121.632 119.950 -0.120 0.000 2.102 209 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 209 F C 2.771 178.480 175.800 -0.152 0.000 1.105 209 F CA 1.239 59.193 58.000 -0.077 0.000 1.239 209 F CB -0.984 38.077 39.000 0.101 0.000 0.991 209 F HN 0.236 nan 8.300 nan 0.000 0.474 210 G N -0.763 108.102 108.800 0.108 0.000 2.432 210 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 210 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 210 G C 1.847 176.406 174.900 -0.569 0.000 1.135 210 G CA 0.766 45.863 45.100 -0.004 0.000 0.767 210 G HN 0.466 nan 8.290 nan 0.000 0.550 211 A N 0.882 123.156 122.820 -0.909 0.000 1.877 211 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 211 A C 2.385 179.611 177.584 -0.596 0.000 1.186 211 A CA 1.260 52.586 52.037 -1.185 0.000 0.620 211 A CB -0.349 18.053 19.000 -0.996 0.000 0.822 211 A HN 0.367 nan 8.150 nan 0.000 0.443 212 I N -0.014 120.246 120.570 -0.516 0.000 2.226 212 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 212 I C 2.167 178.175 176.117 -0.181 0.000 1.100 212 I CA 1.119 62.206 61.300 -0.355 0.000 1.374 212 I CB -0.478 37.255 38.000 -0.445 0.000 1.057 212 I HN 0.331 nan 8.210 nan 0.000 0.413 213 N N 0.342 118.956 118.700 -0.143 0.000 2.166 213 N HA -0.245 4.495 4.740 -0.000 0.000 0.186 213 N C 1.861 177.355 175.510 -0.026 0.000 1.019 213 N CA 1.416 54.437 53.050 -0.048 0.000 0.856 213 N CB -0.393 38.096 38.487 0.004 0.000 0.993 213 N HN 0.407 nan 8.380 nan 0.000 0.426 214 Y N 1.853 122.025 120.300 -0.214 0.000 2.181 214 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 214 Y C 2.283 178.124 175.900 -0.099 0.000 1.146 214 Y CA 1.241 59.247 58.100 -0.157 0.000 1.164 214 Y CB -0.395 37.896 38.460 -0.282 0.000 0.982 214 Y HN -0.221 nan 8.280 nan 0.000 0.515 215 V N 0.550 120.415 119.914 -0.081 0.000 2.261 215 V HA -0.325 3.794 4.120 -0.000 0.000 0.246 215 V C 2.724 178.810 176.094 -0.012 0.000 1.047 215 V CA 1.885 64.119 62.300 -0.110 0.000 1.015 215 V CB -1.578 30.228 31.823 -0.029 0.000 0.642 215 V HN 0.584 nan 8.190 nan 0.000 0.446 216 A N 0.459 123.308 122.820 0.049 0.000 1.917 216 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 216 A C 2.410 180.031 177.584 0.062 0.000 1.182 216 A CA 2.965 55.064 52.037 0.102 0.000 0.633 216 A CB -0.827 18.190 19.000 0.028 0.000 0.819 216 A HN 0.672 nan 8.150 nan 0.000 0.448 217 T N -4.723 109.817 114.554 -0.023 0.000 3.023 217 T HA 0.153 4.503 4.350 -0.000 0.000 0.249 217 T C 1.219 175.863 174.700 -0.094 0.000 1.050 217 T CA 0.863 62.943 62.100 -0.035 0.000 1.088 217 T CB 0.171 69.025 68.868 -0.022 0.000 0.946 217 T HN 0.353 nan 8.240 nan 0.000 0.480 218 E N 0.530 120.579 120.200 -0.252 0.000 2.511 218 E HA 0.286 4.636 4.350 -0.000 0.000 0.209 218 E C 1.567 177.974 176.600 -0.322 0.000 0.986 218 E CA 0.223 56.409 56.400 -0.358 0.000 0.974 218 E CB 1.170 30.419 29.700 -0.752 0.000 1.030 218 E HN 0.436 nan 8.360 nan 0.000 0.490 219 V N -0.448 119.303 119.914 -0.272 0.000 3.219 219 V HA 0.126 4.246 4.120 -0.000 0.000 0.240 219 V C 0.537 176.561 176.094 -0.117 0.000 1.222 219 V CA 0.245 62.383 62.300 -0.270 0.000 1.181 219 V CB 0.106 31.678 31.823 -0.418 0.000 0.941 219 V HN 0.017 nan 8.190 nan 0.000 0.471 220 F N 3.291 123.286 119.950 0.075 0.000 2.640 220 F HA 0.415 4.942 4.527 -0.000 0.000 0.354 220 F C 0.813 176.659 175.800 0.076 0.000 1.213 220 F CA -0.141 57.949 58.000 0.151 0.000 1.314 220 F CB -0.273 38.769 39.000 0.069 0.000 1.679 220 F HN -0.064 nan 8.300 nan 0.000 0.622 221 R N 0.784 121.417 120.500 0.223 0.000 2.562 221 R HA 0.158 4.498 4.340 -0.000 0.000 0.298 221 R C 1.303 177.678 176.300 0.125 0.000 0.961 221 R CA -0.512 55.667 56.100 0.133 0.000 0.881 221 R CB 1.432 31.782 30.300 0.083 0.000 1.159 221 R HN 0.362 nan 8.270 nan 0.000 0.450 222 E N 2.059 122.305 120.200 0.078 0.000 2.160 222 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 222 E C 0.350 176.991 176.600 0.068 0.000 0.991 222 E CA 1.625 58.059 56.400 0.056 0.000 0.810 222 E CB 0.469 30.188 29.700 0.031 0.000 0.742 222 E HN 0.534 nan 8.360 nan 0.000 0.466 223 E N 0.344 120.584 120.200 0.066 0.000 2.086 223 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 223 E C 1.703 178.354 176.600 0.086 0.000 1.012 223 E CA 1.381 57.819 56.400 0.064 0.000 0.812 223 E CB -0.106 29.626 29.700 0.053 0.000 0.743 223 E HN 0.296 nan 8.360 nan 0.000 0.453 224 L N -1.104 120.187 121.223 0.114 0.000 2.685 224 L HA 0.327 4.667 4.340 -0.000 0.000 0.233 224 L C 0.926 177.940 176.870 0.240 0.000 1.173 224 L CA 0.204 55.132 54.840 0.147 0.000 0.961 224 L CB 0.183 42.309 42.059 0.112 0.000 1.217 224 L HN 0.373 nan 8.230 nan 0.000 0.478 225 G N -0.069 108.853 108.800 0.204 0.000 2.163 225 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 225 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 225 G C 0.370 175.332 174.900 0.103 0.000 0.991 225 G CA -0.147 45.073 45.100 0.199 0.000 0.653 225 G HN 0.464 nan 8.290 nan 0.000 0.518 226 A N 0.047 122.910 122.820 0.071 0.000 2.425 226 A HA 0.725 5.044 4.320 -0.000 0.000 0.242 226 A C 0.699 178.197 177.584 -0.144 0.000 1.077 226 A CA 0.238 52.154 52.037 -0.201 0.000 0.781 226 A CB 0.317 19.323 19.000 0.009 0.000 1.020 226 A HN 0.494 nan 8.150 nan 0.000 0.494 227 R N 2.183 122.554 120.500 -0.215 0.000 2.338 227 R HA 0.325 4.664 4.340 -0.000 0.000 0.317 227 R C -1.756 174.481 176.300 -0.104 0.000 0.968 227 R CA -1.726 54.293 56.100 -0.135 0.000 0.849 227 R CB 1.379 31.587 30.300 -0.153 0.000 1.128 227 R HN 0.585 nan 8.270 nan 0.000 0.448 228 P HA -0.180 nan 4.420 nan 0.000 0.218 228 P C 0.286 177.543 177.300 -0.071 0.000 1.149 228 P CA 1.371 64.435 63.100 -0.059 0.000 0.817 228 P CB 0.217 31.893 31.700 -0.040 0.000 0.785 229 D N -0.319 120.037 120.400 -0.073 0.000 2.347 229 D HA 0.109 4.749 4.640 -0.000 0.000 0.213 229 D C 0.722 176.967 176.300 -0.092 0.000 0.985 229 D CA -0.113 53.843 54.000 -0.073 0.000 0.879 229 D CB -0.474 40.289 40.800 -0.062 0.000 0.919 229 D HN 0.115 nan 8.370 nan 0.000 0.526 230 A N 0.153 122.903 122.820 -0.116 0.000 2.354 230 A HA 0.461 4.781 4.320 -0.000 0.000 0.269 230 A C 0.431 177.933 177.584 -0.138 0.000 1.109 230 A CA -0.541 51.411 52.037 -0.142 0.000 0.800 230 A CB 0.302 19.191 19.000 -0.185 0.000 1.045 230 A HN 0.170 nan 8.150 nan 0.000 0.489 231 T N 3.089 117.567 114.554 -0.127 0.000 2.853 231 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 231 T C 0.165 174.789 174.700 -0.127 0.000 0.978 231 T CA 0.384 62.420 62.100 -0.106 0.000 1.152 231 T CB 0.008 68.838 68.868 -0.063 0.000 0.914 231 T HN 0.515 nan 8.240 nan 0.000 0.539 232 K N 2.775 123.056 120.400 -0.198 0.000 2.276 232 K HA 0.487 4.806 4.320 -0.000 0.000 0.285 232 K C -0.788 175.735 176.600 -0.129 0.000 1.062 232 K CA -0.507 55.581 56.287 -0.333 0.000 0.918 232 K CB 1.001 32.983 32.500 -0.864 0.000 1.055 232 K HN 0.284 nan 8.250 nan 0.000 0.477 233 V N 4.437 124.406 119.914 0.092 0.000 2.588 233 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 233 V C -1.108 175.151 176.094 0.275 0.000 1.042 233 V CA -1.038 61.367 62.300 0.176 0.000 0.877 233 V CB 1.804 33.733 31.823 0.176 0.000 0.996 233 V HN 0.510 nan 8.190 nan 0.000 0.425 234 L N 6.208 127.578 121.223 0.245 0.000 2.333 234 L HA 0.650 4.990 4.340 -0.000 0.000 0.280 234 L C -0.615 176.392 176.870 0.229 0.000 1.004 234 L CA -0.161 54.812 54.840 0.221 0.000 0.820 234 L CB 1.420 43.589 42.059 0.183 0.000 1.247 234 L HN 0.556 nan 8.230 nan 0.000 0.416 235 I N 6.764 127.454 120.570 0.201 0.000 2.337 235 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 235 I C -0.411 175.881 176.117 0.291 0.000 1.041 235 I CA -0.320 61.147 61.300 0.278 0.000 1.199 235 I CB 0.848 39.064 38.000 0.360 0.000 1.370 235 I HN 0.485 nan 8.210 nan 0.000 0.470 236 I N 7.524 128.229 120.570 0.225 0.000 2.312 236 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 236 I C -0.136 176.123 176.117 0.235 0.000 1.031 236 I CA -0.219 61.195 61.300 0.190 0.000 1.293 236 I CB 0.685 38.712 38.000 0.044 0.000 1.403 236 I HN 0.391 nan 8.210 nan 0.000 0.484 237 I N 6.014 126.768 120.570 0.307 0.000 2.355 237 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 237 I C 0.150 176.432 176.117 0.275 0.000 0.999 237 I CA -0.030 61.403 61.300 0.222 0.000 1.163 237 I CB 1.684 39.813 38.000 0.214 0.000 1.316 237 I HN 0.545 nan 8.210 nan 0.000 0.454 238 T N 2.436 117.112 114.554 0.204 0.000 2.711 238 T HA 0.235 4.585 4.350 -0.000 0.000 0.302 238 T C -1.069 173.777 174.700 0.244 0.000 1.373 238 T CA -0.458 61.813 62.100 0.285 0.000 1.000 238 T CB 1.559 70.695 68.868 0.447 0.000 1.483 238 T HN 0.747 nan 8.240 nan 0.000 0.499 239 D N -0.559 120.030 120.400 0.315 0.000 2.513 239 D HA 0.491 5.131 4.640 -0.000 0.000 0.222 239 D C 0.736 177.302 176.300 0.443 0.000 1.210 239 D CA 0.539 54.744 54.000 0.342 0.000 0.825 239 D CB 0.407 41.340 40.800 0.222 0.000 1.037 239 D HN 1.009 nan 8.370 nan 0.000 0.506 240 G N 0.337 109.404 108.800 0.445 0.000 2.334 240 G HA2 0.127 4.087 3.960 -0.000 0.000 0.249 240 G HA3 0.127 4.087 3.960 -0.000 0.000 0.249 240 G C -1.269 173.760 174.900 0.216 0.000 1.327 240 G CA -0.311 44.939 45.100 0.251 0.000 0.979 240 G HN 0.271 nan 8.290 nan 0.000 0.471 241 E N 0.691 120.978 120.200 0.145 0.000 2.369 241 E HA 0.611 4.960 4.350 -0.000 0.000 0.255 241 E C 0.304 177.043 176.600 0.232 0.000 1.172 241 E CA 0.156 56.645 56.400 0.149 0.000 0.932 241 E CB 1.411 31.162 29.700 0.084 0.000 1.040 241 E HN 1.367 nan 8.360 nan 0.000 0.454 242 A N 0.871 123.871 122.820 0.301 0.000 2.279 242 A HA 0.352 4.671 4.320 -0.000 0.000 0.303 242 A C 0.977 178.719 177.584 0.264 0.000 1.108 242 A CA -0.146 52.109 52.037 0.363 0.000 0.830 242 A CB 0.736 20.080 19.000 0.574 0.000 1.106 242 A HN 0.691 nan 8.150 nan 0.000 0.493 243 T N 0.693 115.387 114.554 0.233 0.000 2.857 243 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 243 T C 0.731 175.516 174.700 0.142 0.000 1.048 243 T CA 1.591 63.783 62.100 0.155 0.000 1.139 243 T CB -0.356 68.590 68.868 0.129 0.000 0.874 243 T HN 0.909 nan 8.240 nan 0.000 0.455 244 D N 1.312 121.833 120.400 0.202 0.000 2.539 244 D HA 0.530 5.170 4.640 -0.000 0.000 0.276 244 D C 0.003 176.309 176.300 0.010 0.000 1.206 244 D CA -0.694 53.380 54.000 0.124 0.000 1.081 244 D CB 0.919 41.818 40.800 0.166 0.000 1.142 244 D HN 0.332 nan 8.370 nan 0.000 0.595 245 S N -3.568 111.960 115.700 -0.287 0.000 2.688 245 S HA 0.833 5.303 4.470 -0.000 0.000 0.275 245 S C 0.208 174.287 174.600 -0.867 0.000 1.175 245 S CA -0.236 57.408 58.200 -0.927 0.000 0.818 245 S CB 1.526 64.438 63.200 -0.479 0.000 1.157 245 S HN 1.355 nan 8.310 nan 0.000 0.482 246 G N 0.942 109.185 108.800 -0.927 0.000 2.249 246 G HA2 0.282 4.242 3.960 -0.000 0.000 0.089 246 G HA3 0.282 4.242 3.960 -0.000 0.000 0.089 246 G C -1.500 173.331 174.900 -0.115 0.000 1.206 246 G CA 0.080 44.975 45.100 -0.341 0.000 1.190 246 G HN 1.779 nan 8.290 nan 0.000 0.454 247 N N -0.819 117.955 118.700 0.124 0.000 2.396 247 N HA 0.608 5.348 4.740 -0.000 0.000 0.275 247 N C -0.271 175.402 175.510 0.271 0.000 1.218 247 N CA -0.419 52.772 53.050 0.235 0.000 0.812 247 N CB 1.747 40.301 38.487 0.113 0.000 1.592 247 N HN 1.283 nan 8.380 nan 0.000 0.480 248 I N -3.025 117.684 120.570 0.231 0.000 3.424 248 I HA 0.505 4.675 4.170 -0.000 0.000 0.339 248 I C -0.435 175.722 176.117 0.067 0.000 1.549 248 I CA -0.538 60.839 61.300 0.127 0.000 1.049 248 I CB 0.355 38.406 38.000 0.085 0.000 1.439 248 I HN 0.275 nan 8.210 nan 0.000 0.500 249 D N 2.774 123.213 120.400 0.065 0.000 2.158 249 D HA -0.198 4.441 4.640 -0.000 0.000 0.197 249 D C 2.287 178.596 176.300 0.015 0.000 0.995 249 D CA 1.938 55.959 54.000 0.035 0.000 0.846 249 D CB 0.171 40.991 40.800 0.032 0.000 0.941 249 D HN 0.621 nan 8.370 nan 0.000 0.456 250 A N 0.371 123.201 122.820 0.017 0.000 2.067 250 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 250 A C 2.047 179.624 177.584 -0.011 0.000 1.158 250 A CA 1.540 53.580 52.037 0.004 0.000 0.661 250 A CB -0.254 18.752 19.000 0.011 0.000 0.801 250 A HN 0.212 nan 8.150 nan 0.000 0.452 251 A N -1.136 121.675 122.820 -0.015 0.000 2.337 251 A HA 0.252 4.572 4.320 -0.000 0.000 0.227 251 A C 1.538 179.091 177.584 -0.053 0.000 1.259 251 A CA 0.207 52.223 52.037 -0.035 0.000 0.870 251 A CB -0.107 18.869 19.000 -0.039 0.000 0.927 251 A HN 0.186 nan 8.150 nan 0.000 0.497 252 K N 0.766 121.142 120.400 -0.041 0.000 2.211 252 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 252 K C 0.280 176.843 176.600 -0.062 0.000 1.050 252 K CA 0.934 57.194 56.287 -0.046 0.000 0.945 252 K CB -0.208 32.276 32.500 -0.026 0.000 0.732 252 K HN 0.385 nan 8.250 nan 0.000 0.451 253 D N 0.180 120.536 120.400 -0.074 0.000 2.349 253 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 253 D C 0.334 176.556 176.300 -0.130 0.000 1.029 253 D CA 0.253 54.199 54.000 -0.089 0.000 0.879 253 D CB 0.131 40.874 40.800 -0.095 0.000 0.906 253 D HN 0.177 nan 8.370 nan 0.000 0.528 254 I N 1.012 121.494 120.570 -0.146 0.000 2.437 254 I HA 0.220 4.390 4.170 -0.000 0.000 0.298 254 I C 0.369 176.401 176.117 -0.142 0.000 0.984 254 I CA -0.827 60.362 61.300 -0.184 0.000 1.214 254 I CB 1.977 39.870 38.000 -0.179 0.000 1.365 254 I HN -0.341 nan 8.210 nan 0.000 0.469 255 I N 6.283 126.781 120.570 -0.120 0.000 2.379 255 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 255 I C 0.065 176.114 176.117 -0.114 0.000 1.063 255 I CA -0.142 61.043 61.300 -0.192 0.000 1.351 255 I CB 0.159 38.102 38.000 -0.095 0.000 1.410 255 I HN 0.455 nan 8.210 nan 0.000 0.505 256 R N 6.333 126.648 120.500 -0.308 0.000 2.310 256 R HA 0.480 4.820 4.340 -0.000 0.000 0.324 256 R C -1.408 174.813 176.300 -0.131 0.000 0.955 256 R CA -0.677 55.352 56.100 -0.118 0.000 0.830 256 R CB 1.311 31.537 30.300 -0.125 0.000 1.154 256 R HN 0.430 nan 8.270 nan 0.000 0.458 257 Y N 2.805 123.149 120.300 0.074 0.000 2.361 257 Y HA 0.398 4.948 4.550 -0.000 0.000 0.332 257 Y C 0.385 176.334 175.900 0.082 0.000 1.101 257 Y CA -1.066 57.112 58.100 0.131 0.000 1.137 257 Y CB 1.402 39.921 38.460 0.098 0.000 1.207 257 Y HN 0.246 nan 8.280 nan 0.000 0.463 258 I N 5.199 125.898 120.570 0.215 0.000 2.362 258 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 258 I C -0.777 175.404 176.117 0.108 0.000 0.994 258 I CA -1.005 60.417 61.300 0.204 0.000 1.158 258 I CB 1.133 39.302 38.000 0.282 0.000 1.315 258 I HN 0.442 nan 8.210 nan 0.000 0.451 259 I N 5.476 126.055 120.570 0.014 0.000 2.354 259 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 259 I C 0.804 176.683 176.117 -0.397 0.000 1.007 259 I CA -0.363 60.814 61.300 -0.204 0.000 1.167 259 I CB 1.056 38.911 38.000 -0.242 0.000 1.320 259 I HN 0.557 nan 8.210 nan 0.000 0.458 260 G N 6.477 114.763 108.800 -0.856 0.000 2.420 260 G HA2 0.666 4.626 3.960 -0.000 0.000 0.284 260 G HA3 0.666 4.626 3.960 -0.000 0.000 0.284 260 G C -0.762 173.618 174.900 -0.867 0.000 1.177 260 G CA -0.321 43.691 45.100 -1.814 0.000 0.841 260 G HN 0.580 nan 8.290 nan 0.000 0.527 261 I N 0.159 120.404 120.570 -0.541 0.000 2.894 261 I HA 0.724 4.893 4.170 -0.000 0.000 0.302 261 I C 0.130 176.235 176.117 -0.021 0.000 1.188 261 I CA 0.140 61.312 61.300 -0.213 0.000 1.014 261 I CB 2.177 40.095 38.000 -0.136 0.000 1.242 261 I HN 1.274 nan 8.210 nan 0.000 0.430 262 G N 5.157 113.981 108.800 0.039 0.000 2.619 262 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 262 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 262 G C -0.286 174.691 174.900 0.128 0.000 1.256 262 G CA -0.483 44.688 45.100 0.118 0.000 0.826 262 G HN 0.642 nan 8.290 nan 0.000 0.619 263 K N -0.245 120.202 120.400 0.079 0.000 2.418 263 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 263 K C 1.162 177.668 176.600 -0.157 0.000 1.035 263 K CA 0.869 57.118 56.287 -0.064 0.000 1.003 263 K CB 0.055 32.449 32.500 -0.177 0.000 0.793 263 K HN 0.675 nan 8.250 nan 0.000 0.494 264 H N -1.374 117.770 119.070 0.123 0.000 2.594 264 H HA 0.047 4.603 4.556 -0.000 0.000 0.279 264 H C 1.306 176.714 175.328 0.134 0.000 1.042 264 H CA -0.223 55.888 56.048 0.105 0.000 1.177 264 H CB 0.109 29.923 29.762 0.088 0.000 1.524 264 H HN 0.080 nan 8.280 nan 0.000 0.537 265 F N 1.906 121.932 119.950 0.126 0.000 2.146 265 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 265 F C 0.627 176.477 175.800 0.083 0.000 1.096 265 F CA 1.155 59.219 58.000 0.106 0.000 1.275 265 F CB 0.384 39.434 39.000 0.084 0.000 1.008 265 F HN -0.047 nan 8.300 nan 0.000 0.480 266 Q N 1.310 121.037 119.800 -0.123 0.000 2.508 266 Q HA 0.284 4.624 4.340 -0.000 0.000 0.247 266 Q C -0.503 175.446 176.000 -0.084 0.000 1.047 266 Q CA -0.433 55.235 55.803 -0.225 0.000 0.783 266 Q CB 1.208 29.861 28.738 -0.142 0.000 1.172 266 Q HN 0.346 nan 8.270 nan 0.000 0.515 267 T N -2.424 112.078 114.554 -0.087 0.000 2.773 267 T HA 0.394 4.744 4.350 -0.000 0.000 0.278 267 T C 0.691 175.353 174.700 -0.064 0.000 1.011 267 T CA -0.791 61.285 62.100 -0.041 0.000 1.014 267 T CB 1.566 70.441 68.868 0.011 0.000 1.293 267 T HN 0.301 nan 8.240 nan 0.000 0.554 268 K N -0.136 120.237 120.400 -0.045 0.000 2.228 268 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 268 K C 1.973 178.543 176.600 -0.050 0.000 1.051 268 K CA 0.818 57.071 56.287 -0.056 0.000 0.960 268 K CB -0.141 32.334 32.500 -0.042 0.000 0.743 268 K HN 0.636 nan 8.250 nan 0.000 0.458 269 E N -0.306 119.878 120.200 -0.027 0.000 2.171 269 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 269 E C 1.676 178.257 176.600 -0.031 0.000 0.997 269 E CA 1.821 58.212 56.400 -0.015 0.000 0.810 269 E CB 0.085 29.793 29.700 0.013 0.000 0.738 269 E HN 0.362 nan 8.360 nan 0.000 0.467 270 S N -1.287 114.377 115.700 -0.060 0.000 2.524 270 S HA 0.008 4.478 4.470 -0.000 0.000 0.222 270 S C 1.871 176.379 174.600 -0.153 0.000 1.040 270 S CA 0.075 58.219 58.200 -0.093 0.000 0.915 270 S CB 0.099 63.237 63.200 -0.102 0.000 0.831 270 S HN 0.198 nan 8.310 nan 0.000 0.492 271 Q N 1.507 121.210 119.800 -0.161 0.000 2.118 271 Q HA -0.299 4.041 4.340 -0.000 0.000 0.211 271 Q C 2.017 177.906 176.000 -0.185 0.000 0.998 271 Q CA 2.280 57.971 55.803 -0.187 0.000 0.872 271 Q CB -0.359 28.262 28.738 -0.195 0.000 0.925 271 Q HN 0.804 nan 8.270 nan 0.000 0.414 272 E N -1.189 118.917 120.200 -0.157 0.000 2.051 272 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 272 E C 1.917 178.430 176.600 -0.144 0.000 0.991 272 E CA 1.728 58.050 56.400 -0.130 0.000 0.799 272 E CB 0.063 29.708 29.700 -0.091 0.000 0.748 272 E HN 0.446 nan 8.360 nan 0.000 0.449 273 T N 1.485 115.921 114.554 -0.198 0.000 2.746 273 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 273 T C 1.911 176.212 174.700 -0.665 0.000 1.039 273 T CA 0.987 62.822 62.100 -0.440 0.000 1.142 273 T CB -0.177 68.479 68.868 -0.353 0.000 0.866 273 T HN 0.134 nan 8.240 nan 0.000 0.444 274 L N -0.045 120.996 121.223 -0.303 0.000 2.056 274 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 274 L C 2.690 179.554 176.870 -0.011 0.000 1.078 274 L CA 1.428 56.200 54.840 -0.114 0.000 0.749 274 L CB -0.700 41.323 42.059 -0.060 0.000 0.901 274 L HN 0.440 nan 8.230 nan 0.000 0.433 275 H N -0.137 118.847 119.070 -0.143 0.000 2.389 275 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 275 H C 2.263 177.540 175.328 -0.086 0.000 1.081 275 H CA 1.296 57.297 56.048 -0.079 0.000 1.345 275 H CB 0.301 30.026 29.762 -0.062 0.000 1.393 275 H HN 0.257 nan 8.280 nan 0.000 0.520 276 K N 0.481 120.847 120.400 -0.056 0.000 2.057 276 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 276 K C 1.744 178.346 176.600 0.002 0.000 1.049 276 K CA 1.320 57.564 56.287 -0.072 0.000 0.931 276 K CB 0.014 32.428 32.500 -0.144 0.000 0.714 276 K HN 0.055 nan 8.250 nan 0.000 0.440 277 F N 0.845 120.737 119.950 -0.096 0.000 2.259 277 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 277 F C 1.251 176.975 175.800 -0.126 0.000 1.088 277 F CA 0.058 57.969 58.000 -0.147 0.000 1.358 277 F CB -0.958 37.945 39.000 -0.162 0.000 1.040 277 F HN -0.061 nan 8.300 nan 0.000 0.505 278 A N 0.044 122.903 122.820 0.065 0.000 2.371 278 A HA 0.387 4.707 4.320 -0.000 0.000 0.257 278 A C 0.817 178.276 177.584 -0.208 0.000 1.089 278 A CA -0.313 51.687 52.037 -0.061 0.000 0.794 278 A CB -0.021 18.951 19.000 -0.047 0.000 1.029 278 A HN 0.122 nan 8.150 nan 0.000 0.488 279 S N 1.024 116.421 115.700 -0.506 0.000 2.569 279 S HA 0.198 4.668 4.470 -0.000 0.000 0.274 279 S C 0.186 174.514 174.600 -0.454 0.000 1.353 279 S CA -0.072 57.683 58.200 -0.742 0.000 1.023 279 S CB 0.184 62.378 63.200 -1.677 0.000 0.876 279 S HN 0.565 nan 8.310 nan 0.000 0.540 280 K N 2.738 123.027 120.400 -0.185 0.000 2.182 280 K HA 0.425 4.745 4.320 -0.000 0.000 0.262 280 K C -2.609 174.148 176.600 0.261 0.000 0.957 280 K CA -2.468 53.847 56.287 0.047 0.000 0.842 280 K CB 0.819 33.337 32.500 0.030 0.000 1.099 280 K HN 0.369 nan 8.250 nan 0.000 0.438 281 P HA 0.126 nan 4.420 nan 0.000 0.276 281 P C 0.284 177.678 177.300 0.156 0.000 1.235 281 P CA -0.172 63.022 63.100 0.157 0.000 0.772 281 P CB 1.097 32.870 31.700 0.122 0.000 0.871 282 A N 3.864 126.669 122.820 -0.024 0.000 1.986 282 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 282 A C 2.159 179.669 177.584 -0.124 0.000 1.171 282 A CA 2.246 54.171 52.037 -0.187 0.000 0.640 282 A CB -1.523 17.008 19.000 -0.781 0.000 0.811 282 A HN 0.657 nan 8.150 nan 0.000 0.451 283 S N -0.449 115.208 115.700 -0.071 0.000 2.469 283 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 283 S C 1.240 175.813 174.600 -0.045 0.000 0.998 283 S CA 1.329 59.517 58.200 -0.020 0.000 0.957 283 S CB -0.186 63.027 63.200 0.022 0.000 0.764 283 S HN 0.581 nan 8.310 nan 0.000 0.514 284 E N -0.161 119.982 120.200 -0.095 0.000 2.452 284 E HA 0.256 4.606 4.350 -0.000 0.000 0.197 284 E C 0.420 176.656 176.600 -0.607 0.000 1.022 284 E CA 0.271 56.481 56.400 -0.316 0.000 0.890 284 E CB -0.066 29.382 29.700 -0.421 0.000 0.918 284 E HN 0.700 nan 8.360 nan 0.000 0.496 285 F N -0.326 119.506 119.950 -0.197 0.000 2.752 285 F HA 0.131 4.658 4.527 -0.000 0.000 0.310 285 F C 0.774 176.481 175.800 -0.154 0.000 1.097 285 F CA -0.139 57.672 58.000 -0.315 0.000 1.238 285 F CB 0.859 39.584 39.000 -0.457 0.000 1.061 285 F HN -0.308 nan 8.300 nan 0.000 0.591 286 V N 3.275 123.216 119.914 0.045 0.000 2.408 286 V HA 0.259 4.379 4.120 -0.000 0.000 0.267 286 V C 0.043 176.175 176.094 0.064 0.000 1.047 286 V CA -0.345 62.011 62.300 0.094 0.000 0.937 286 V CB 0.537 32.419 31.823 0.098 0.000 0.999 286 V HN -0.025 nan 8.190 nan 0.000 0.472 287 K N 4.721 125.133 120.400 0.020 0.000 2.395 287 K HA 0.685 5.004 4.320 -0.000 0.000 0.245 287 K C -0.957 175.599 176.600 -0.073 0.000 1.017 287 K CA -0.854 55.382 56.287 -0.086 0.000 0.852 287 K CB 2.953 35.186 32.500 -0.445 0.000 1.311 287 K HN 0.406 nan 8.250 nan 0.000 0.452 288 I N 2.056 122.598 120.570 -0.045 0.000 2.362 288 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 288 I C 1.746 177.811 176.117 -0.087 0.000 0.994 288 I CA -0.407 60.831 61.300 -0.102 0.000 1.158 288 I CB 1.567 39.564 38.000 -0.005 0.000 1.315 288 I HN 0.505 nan 8.210 nan 0.000 0.451 289 L N 4.415 125.500 121.223 -0.231 0.000 2.051 289 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 289 L C 1.918 178.733 176.870 -0.092 0.000 1.076 289 L CA 2.205 56.875 54.840 -0.284 0.000 0.758 289 L CB -0.038 41.753 42.059 -0.447 0.000 0.890 289 L HN 0.803 nan 8.230 nan 0.000 0.433 290 D N -1.192 119.169 120.400 -0.066 0.000 2.123 290 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 290 D C 2.084 178.404 176.300 0.033 0.000 0.992 290 D CA 2.044 56.036 54.000 -0.013 0.000 0.833 290 D CB 0.055 40.846 40.800 -0.015 0.000 0.954 290 D HN 0.579 nan 8.370 nan 0.000 0.455 291 T N -2.644 111.946 114.554 0.060 0.000 2.976 291 T HA -0.051 4.299 4.350 -0.000 0.000 0.257 291 T C 1.905 176.689 174.700 0.139 0.000 1.051 291 T CA 0.190 62.341 62.100 0.086 0.000 1.141 291 T CB -0.728 68.193 68.868 0.088 0.000 0.881 291 T HN 0.121 nan 8.240 nan 0.000 0.461 292 F N 3.564 123.523 119.950 0.016 0.000 2.134 292 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 292 F C 2.439 178.311 175.800 0.120 0.000 1.097 292 F CA 1.522 59.558 58.000 0.060 0.000 1.264 292 F CB -0.380 38.651 39.000 0.051 0.000 1.001 292 F HN 0.430 nan 8.300 nan 0.000 0.479 293 E N -0.065 120.228 120.200 0.157 0.000 2.268 293 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 293 E C 1.628 178.217 176.600 -0.018 0.000 0.995 293 E CA 1.279 57.763 56.400 0.138 0.000 0.836 293 E CB -0.526 29.349 29.700 0.291 0.000 0.763 293 E HN 0.410 nan 8.360 nan 0.000 0.491 294 K N 0.615 121.001 120.400 -0.023 0.000 2.459 294 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 294 K C 0.314 176.872 176.600 -0.071 0.000 1.030 294 K CA -0.069 56.196 56.287 -0.037 0.000 1.026 294 K CB 0.126 32.620 32.500 -0.010 0.000 0.809 294 K HN 0.143 nan 8.250 nan 0.000 0.504 295 L N 2.314 123.459 121.223 -0.131 0.000 2.534 295 L HA -0.008 4.332 4.340 -0.000 0.000 0.271 295 L C 1.688 178.488 176.870 -0.117 0.000 1.178 295 L CA -0.001 54.759 54.840 -0.133 0.000 0.907 295 L CB 0.469 42.396 42.059 -0.221 0.000 1.164 295 L HN 0.123 nan 8.230 nan 0.000 0.482 296 K N 2.308 122.667 120.400 -0.069 0.000 2.063 296 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 296 K C 0.756 177.323 176.600 -0.054 0.000 1.048 296 K CA 1.813 58.068 56.287 -0.053 0.000 0.928 296 K CB 0.164 32.646 32.500 -0.030 0.000 0.713 296 K HN 0.797 nan 8.250 nan 0.000 0.442 297 D N 0.853 121.223 120.400 -0.050 0.000 2.706 297 D HA -0.042 4.598 4.640 -0.000 0.000 0.236 297 D C 1.209 177.479 176.300 -0.050 0.000 1.231 297 D CA -0.197 53.785 54.000 -0.030 0.000 0.828 297 D CB 0.325 41.123 40.800 -0.003 0.000 1.015 297 D HN 0.133 nan 8.370 nan 0.000 0.484 298 L N 0.288 121.444 121.223 -0.112 0.000 2.046 298 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 298 L C 1.764 178.586 176.870 -0.079 0.000 1.077 298 L CA 1.705 56.433 54.840 -0.186 0.000 0.747 298 L CB -0.320 41.572 42.059 -0.280 0.000 0.896 298 L HN 0.237 nan 8.230 nan 0.000 0.432 299 c N -0.989 117.590 118.600 -0.035 0.000 2.440 299 c HA -0.104 4.466 4.570 -0.000 0.000 0.278 299 c C 2.751 176.955 174.090 0.189 0.000 1.295 299 c CA 1.115 57.480 56.329 0.062 0.000 1.738 299 c CB -1.577 40.968 42.510 0.057 0.000 1.987 299 c HN 0.739 nan 8.230 nan 0.000 0.492 300 T N -0.439 114.182 114.554 0.112 0.000 2.904 300 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 300 T C 1.504 176.272 174.700 0.113 0.000 1.059 300 T CA 1.656 63.821 62.100 0.108 0.000 1.137 300 T CB -0.269 68.641 68.868 0.070 0.000 0.879 300 T HN 0.486 nan 8.240 nan 0.000 0.467 301 E N 1.490 121.748 120.200 0.097 0.000 2.051 301 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 301 E C 1.952 178.660 176.600 0.180 0.000 0.991 301 E CA 0.932 57.411 56.400 0.132 0.000 0.799 301 E CB -0.637 29.137 29.700 0.123 0.000 0.748 301 E HN 0.557 nan 8.360 nan 0.000 0.449 302 L N 0.225 121.536 121.223 0.147 0.000 2.362 302 L HA -0.105 4.234 4.340 -0.000 0.000 0.219 302 L C 2.158 179.149 176.870 0.202 0.000 1.134 302 L CA 0.812 55.725 54.840 0.121 0.000 0.807 302 L CB -0.224 41.904 42.059 0.116 0.000 0.927 302 L HN 0.178 nan 8.230 nan 0.000 0.447 303 Q N 0.136 120.048 119.800 0.188 0.000 2.451 303 Q HA -0.053 4.286 4.340 -0.000 0.000 0.206 303 Q C 0.719 176.790 176.000 0.118 0.000 0.947 303 Q CA 0.051 55.911 55.803 0.096 0.000 0.937 303 Q CB 0.195 28.961 28.738 0.046 0.000 1.025 303 Q HN 0.283 nan 8.270 nan 0.000 0.511 304 K N 2.125 122.628 120.400 0.172 0.000 2.511 304 K HA -0.122 4.198 4.320 -0.000 0.000 0.280 304 K C 0.537 177.277 176.600 0.232 0.000 1.008 304 K CA 0.663 57.063 56.287 0.188 0.000 1.050 304 K CB 0.429 33.050 32.500 0.201 0.000 0.889 304 K HN 0.045 nan 8.250 nan 0.000 0.484 305 K N 3.574 124.116 120.400 0.236 0.000 2.502 305 K HA 0.182 4.502 4.320 -0.000 0.000 0.211 305 K C -0.003 176.794 176.600 0.329 0.000 1.259 305 K CA -0.510 55.953 56.287 0.293 0.000 0.983 305 K CB 0.421 33.012 32.500 0.151 0.000 1.054 305 K HN 0.271 nan 8.250 nan 0.000 0.572 306 I N 3.125 123.842 120.570 0.246 0.000 2.336 306 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 306 I C -0.561 175.706 176.117 0.250 0.000 0.991 306 I CA -0.931 60.443 61.300 0.123 0.000 1.227 306 I CB -0.086 37.949 38.000 0.059 0.000 1.366 306 I HN 0.241 nan 8.210 nan 0.000 0.466 307 Y N 0.000 120.350 120.300 0.083 0.000 2.660 307 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 307 Y CA 0.000 58.164 58.100 0.107 0.000 1.940 307 Y CB 0.000 38.595 38.460 0.226 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758