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 2o7n_1_A DATA FIRST_RESID 128 DATA SEQUENCE MNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 128 M HA 0.000 nan 4.480 nan 0.000 0.227 128 M C 0.000 176.227 176.300 -0.121 0.000 1.140 128 M CA 0.000 55.301 55.300 0.003 0.000 0.988 128 M CB 0.000 32.705 32.600 0.175 0.000 1.302 129 N N 1.800 120.414 118.700 -0.143 0.000 2.739 129 N HA 0.390 5.139 4.740 0.016 0.000 0.266 129 N C -1.314 174.015 175.510 -0.303 0.000 1.168 129 N CA 0.249 53.186 53.050 -0.188 0.000 1.055 129 N CB 0.520 38.932 38.487 -0.125 0.000 1.393 129 N HN 0.291 nan 8.380 nan 0.000 0.514 130 V N 1.584 121.182 119.914 -0.527 0.000 2.540 130 V HA 0.312 4.441 4.120 0.016 0.000 0.302 130 V C -0.520 175.222 176.094 -0.586 0.000 1.035 130 V CA -0.947 60.967 62.300 -0.642 0.000 0.873 130 V CB 1.999 33.151 31.823 -1.117 0.000 0.992 130 V HN 0.327 nan 8.190 nan 0.000 0.428 131 D N 4.109 124.296 120.400 -0.354 0.000 2.412 131 D HA 0.460 5.109 4.640 0.016 0.000 0.224 131 D C -0.569 175.761 176.300 0.049 0.000 1.093 131 D CA 0.095 53.930 54.000 -0.276 0.000 0.850 131 D CB 1.710 42.281 40.800 -0.382 0.000 1.046 131 D HN 0.422 nan 8.370 nan 0.000 0.507 132 L N 2.673 123.893 121.223 -0.005 0.000 2.322 132 L HA 0.548 4.898 4.340 0.016 0.000 0.281 132 L C -1.182 175.704 176.870 0.027 0.000 1.014 132 L CA -0.680 54.180 54.840 0.033 0.000 0.815 132 L CB 1.467 43.481 42.059 -0.075 0.000 1.247 132 L HN 0.002 nan 8.230 nan 0.000 0.421 133 V N 4.899 124.807 119.914 -0.009 0.000 2.448 133 V HA 0.393 4.522 4.120 0.016 0.000 0.295 133 V C -0.587 175.458 176.094 -0.082 0.000 1.025 133 V CA -0.392 61.819 62.300 -0.149 0.000 0.859 133 V CB 1.500 33.177 31.823 -0.244 0.000 0.988 133 V HN 0.469 nan 8.190 nan 0.000 0.431 134 F N 5.240 125.244 119.950 0.089 0.000 2.411 134 F HA 0.547 5.083 4.527 0.015 0.000 0.355 134 F C -0.055 175.882 175.800 0.228 0.000 1.117 134 F CA -0.619 57.484 58.000 0.172 0.000 1.139 134 F CB 1.446 40.523 39.000 0.128 0.000 1.120 134 F HN 0.286 nan 8.300 nan 0.000 0.493 135 L N 7.480 128.965 121.223 0.438 0.000 2.324 135 L HA 0.514 4.863 4.340 0.016 0.000 0.274 135 L C -1.120 176.088 176.870 0.564 0.000 1.012 135 L CA -0.719 54.339 54.840 0.362 0.000 0.859 135 L CB -0.175 41.954 42.059 0.117 0.000 1.224 135 L HN 0.346 nan 8.230 nan 0.000 0.429 136 F N 1.218 121.397 119.950 0.382 0.000 2.469 136 F HA 0.578 5.114 4.527 0.015 0.000 0.332 136 F C 0.131 175.969 175.800 0.062 0.000 1.103 136 F CA -1.355 56.810 58.000 0.275 0.000 0.979 136 F CB 0.515 39.571 39.000 0.093 0.000 1.137 136 F HN 0.389 nan 8.300 nan 0.000 0.463 137 D N 1.829 122.180 120.400 -0.081 0.000 2.450 137 D HA 0.248 4.897 4.640 0.016 0.000 0.247 137 D C 0.576 176.780 176.300 -0.160 0.000 1.162 137 D CA 0.454 54.081 54.000 -0.622 0.000 0.879 137 D CB 1.510 42.196 40.800 -0.190 0.000 1.163 137 D HN 0.949 nan 8.370 nan 0.000 0.472 138 G N 1.949 110.577 108.800 -0.287 0.000 4.100 138 G HA2 0.110 4.079 3.960 0.016 0.000 0.294 138 G HA3 0.110 4.079 3.960 0.016 0.000 0.294 138 G C 0.482 175.396 174.900 0.023 0.000 1.040 138 G CA 0.059 45.151 45.100 -0.014 0.000 0.829 138 G HN 0.509 nan 8.290 nan 0.000 0.505 139 S N -0.050 115.627 115.700 -0.039 0.000 2.596 139 S HA 0.227 4.706 4.470 0.016 0.000 0.260 139 S C 1.844 176.439 174.600 -0.008 0.000 1.336 139 S CA 0.066 58.245 58.200 -0.034 0.000 0.993 139 S CB 0.730 63.916 63.200 -0.024 0.000 0.923 139 S HN 0.436 nan 8.310 nan 0.000 0.567 140 M N 0.795 120.348 119.600 -0.078 0.000 2.686 140 M HA 0.031 4.520 4.480 0.016 0.000 0.246 140 M C 1.502 177.779 176.300 -0.038 0.000 1.096 140 M CA 1.255 56.482 55.300 -0.123 0.000 1.076 140 M CB -0.765 31.765 32.600 -0.117 0.000 1.504 140 M HN 0.716 nan 8.290 nan 0.000 0.524 141 S N 0.711 116.430 115.700 0.030 0.000 2.496 141 S HA 0.194 4.673 4.470 0.016 0.000 0.224 141 S C 0.729 175.367 174.600 0.062 0.000 0.996 141 S CA -0.230 58.013 58.200 0.071 0.000 0.927 141 S CB -0.479 62.806 63.200 0.143 0.000 0.774 141 S HN 0.593 nan 8.310 nan 0.000 0.524 142 L N 2.540 123.819 121.223 0.092 0.000 2.281 142 L HA 0.338 4.688 4.340 0.016 0.000 0.285 142 L C 0.401 177.316 176.870 0.075 0.000 1.074 142 L CA -0.474 54.416 54.840 0.084 0.000 0.817 142 L CB 1.022 43.185 42.059 0.173 0.000 1.168 142 L HN 0.274 nan 8.230 nan 0.000 0.434 143 Q N 4.159 123.932 119.800 -0.046 0.000 2.368 143 Q HA 0.135 4.484 4.340 0.016 0.000 0.237 143 Q C -1.542 174.459 176.000 0.000 0.000 0.987 143 Q CA -1.696 54.086 55.803 -0.036 0.000 0.896 143 Q CB 0.668 29.358 28.738 -0.081 0.000 1.241 143 Q HN 0.351 nan 8.270 nan 0.000 0.485 144 P HA -0.294 nan 4.420 nan 0.000 0.217 144 P C 0.822 178.142 177.300 0.033 0.000 1.162 144 P CA 1.900 65.039 63.100 0.065 0.000 0.901 144 P CB 0.027 31.746 31.700 0.032 0.000 0.793 145 D N -0.340 120.037 120.400 -0.039 0.000 2.178 145 D HA -0.182 4.467 4.640 0.016 0.000 0.202 145 D C 1.490 177.694 176.300 -0.161 0.000 0.974 145 D CA 1.233 55.188 54.000 -0.073 0.000 0.841 145 D CB -0.717 40.039 40.800 -0.073 0.000 0.953 145 D HN 0.296 nan 8.370 nan 0.000 0.478 146 E N -0.411 119.607 120.200 -0.304 0.000 2.072 146 E HA -0.102 4.257 4.350 0.016 0.000 0.191 146 E C 1.917 178.318 176.600 -0.332 0.000 0.985 146 E CA 0.562 56.545 56.400 -0.694 0.000 0.801 146 E CB -0.358 28.579 29.700 -1.270 0.000 0.750 146 E HN 0.229 nan 8.360 nan 0.000 0.452 147 F N 2.351 122.119 119.950 -0.303 0.000 2.134 147 F HA -0.197 4.339 4.527 0.015 0.000 0.299 147 F C 2.313 178.005 175.800 -0.181 0.000 1.097 147 F CA 1.395 59.243 58.000 -0.253 0.000 1.264 147 F CB 0.015 38.760 39.000 -0.425 0.000 1.001 147 F HN -0.105 nan 8.300 nan 0.000 0.479 148 Q N 0.592 120.334 119.800 -0.098 0.000 2.124 148 Q HA -0.192 4.157 4.340 0.016 0.000 0.202 148 Q C 2.197 178.085 176.000 -0.187 0.000 0.977 148 Q CA 1.535 57.242 55.803 -0.159 0.000 0.850 148 Q CB -0.463 28.240 28.738 -0.057 0.000 0.901 148 Q HN 0.477 nan 8.270 nan 0.000 0.429 149 K N 0.171 120.494 120.400 -0.128 0.000 2.148 149 K HA -0.025 4.305 4.320 0.016 0.000 0.204 149 K C 2.149 178.703 176.600 -0.077 0.000 1.050 149 K CA 0.665 56.915 56.287 -0.062 0.000 0.942 149 K CB -0.013 32.506 32.500 0.033 0.000 0.724 149 K HN 0.173 nan 8.250 nan 0.000 0.446 150 I N 0.981 121.469 120.570 -0.138 0.000 2.202 150 I HA -0.270 3.909 4.170 0.016 0.000 0.242 150 I C 2.099 177.986 176.117 -0.384 0.000 1.091 150 I CA 1.120 62.307 61.300 -0.189 0.000 1.368 150 I CB -0.202 37.686 38.000 -0.186 0.000 1.058 150 I HN 0.118 nan 8.210 nan 0.000 0.410 151 L N 0.268 121.157 121.223 -0.556 0.000 2.046 151 L HA -0.244 4.105 4.340 0.016 0.000 0.208 151 L C 2.122 178.738 176.870 -0.423 0.000 1.077 151 L CA 1.269 55.745 54.840 -0.606 0.000 0.747 151 L CB -0.731 40.988 42.059 -0.567 0.000 0.896 151 L HN 0.271 nan 8.230 nan 0.000 0.432 152 D N -0.342 119.882 120.400 -0.293 0.000 2.178 152 D HA -0.200 4.449 4.640 0.016 0.000 0.202 152 D C 1.895 178.031 176.300 -0.273 0.000 0.974 152 D CA 1.080 54.938 54.000 -0.237 0.000 0.841 152 D CB -0.140 40.571 40.800 -0.147 0.000 0.953 152 D HN 0.226 nan 8.370 nan 0.000 0.478 153 F N 1.256 120.969 119.950 -0.394 0.000 2.102 153 F HA -0.142 4.395 4.527 0.016 0.000 0.298 153 F C 2.307 177.739 175.800 -0.613 0.000 1.105 153 F CA 1.276 59.003 58.000 -0.455 0.000 1.239 153 F CB -0.273 38.527 39.000 -0.333 0.000 0.991 153 F HN -0.175 nan 8.300 nan 0.000 0.474 154 M N 0.232 119.384 119.600 -0.747 0.000 2.117 154 M HA -0.230 4.259 4.480 0.016 0.000 0.262 154 M C 2.111 177.906 176.300 -0.842 0.000 1.065 154 M CA 1.918 56.493 55.300 -1.208 0.000 1.114 154 M CB -0.537 31.265 32.600 -1.331 0.000 1.361 154 M HN 0.057 nan 8.290 nan 0.000 0.408 155 K N 0.246 120.289 120.400 -0.596 0.000 2.026 155 K HA -0.153 4.176 4.320 0.016 0.000 0.208 155 K C 1.589 177.923 176.600 -0.443 0.000 1.048 155 K CA 1.391 57.419 56.287 -0.432 0.000 0.929 155 K CB -0.259 32.051 32.500 -0.316 0.000 0.713 155 K HN 0.285 nan 8.250 nan 0.000 0.439 156 D N 0.551 120.624 120.400 -0.544 0.000 2.117 156 D HA -0.128 4.521 4.640 0.016 0.000 0.197 156 D C 2.006 177.879 176.300 -0.712 0.000 0.987 156 D CA 0.954 54.603 54.000 -0.585 0.000 0.829 156 D CB -0.232 40.123 40.800 -0.742 0.000 0.961 156 D HN -0.056 nan 8.370 nan 0.000 0.460 157 V N 1.050 120.369 119.914 -0.992 0.000 2.295 157 V HA -0.236 3.893 4.120 0.016 0.000 0.246 157 V C 2.559 178.451 176.094 -0.337 0.000 1.049 157 V CA 1.342 63.272 62.300 -0.618 0.000 1.024 157 V CB -0.375 31.093 31.823 -0.593 0.000 0.648 157 V HN 0.199 nan 8.190 nan 0.000 0.447 158 M N -0.699 118.594 119.600 -0.511 0.000 2.117 158 M HA -0.208 4.282 4.480 0.016 0.000 0.262 158 M C 2.283 178.483 176.300 -0.167 0.000 1.065 158 M CA 1.867 56.826 55.300 -0.569 0.000 1.114 158 M CB -0.492 31.727 32.600 -0.635 0.000 1.361 158 M HN 0.243 nan 8.290 nan 0.000 0.408 159 K N 0.153 120.465 120.400 -0.146 0.000 2.057 159 K HA -0.191 4.138 4.320 0.016 0.000 0.207 159 K C 2.028 178.642 176.600 0.023 0.000 1.049 159 K CA 1.214 57.476 56.287 -0.043 0.000 0.931 159 K CB -0.189 32.273 32.500 -0.065 0.000 0.714 159 K HN 0.008 nan 8.250 nan 0.000 0.440 160 K N 1.470 121.904 120.400 0.056 0.000 2.097 160 K HA -0.071 4.259 4.320 0.016 0.000 0.206 160 K C 1.247 177.887 176.600 0.067 0.000 1.049 160 K CA 1.255 57.604 56.287 0.105 0.000 0.933 160 K CB 0.026 32.679 32.500 0.255 0.000 0.717 160 K HN 0.068 nan 8.250 nan 0.000 0.442 161 L N 1.101 122.364 121.223 0.066 0.000 2.728 161 L HA 0.155 4.504 4.340 0.016 0.000 0.235 161 L C 1.467 178.470 176.870 0.223 0.000 1.197 161 L CA 0.166 55.058 54.840 0.087 0.000 0.992 161 L CB -0.055 41.991 42.059 -0.023 0.000 1.263 161 L HN 0.212 nan 8.230 nan 0.000 0.484 162 S N -1.199 114.615 115.700 0.190 0.000 2.383 162 S HA -0.226 4.253 4.470 0.016 0.000 0.227 162 S C 1.312 176.023 174.600 0.184 0.000 1.026 162 S CA 1.067 59.404 58.200 0.229 0.000 0.981 162 S CB -0.422 62.858 63.200 0.133 0.000 0.818 162 S HN 0.627 nan 8.310 nan 0.000 0.472 163 N N 2.035 120.812 118.700 0.128 0.000 2.597 163 N HA 0.126 4.875 4.740 0.016 0.000 0.269 163 N C -0.091 175.486 175.510 0.112 0.000 1.204 163 N CA 0.216 53.326 53.050 0.100 0.000 0.947 163 N CB 0.078 38.604 38.487 0.065 0.000 1.258 163 N HN 0.703 nan 8.380 nan 0.000 0.508 164 T N -4.597 110.055 114.554 0.162 0.000 2.742 164 T HA 0.265 4.624 4.350 0.016 0.000 0.282 164 T C 0.594 175.406 174.700 0.186 0.000 1.025 164 T CA -0.603 61.601 62.100 0.173 0.000 1.020 164 T CB 1.346 70.350 68.868 0.228 0.000 1.317 164 T HN -0.154 nan 8.240 nan 0.000 0.538 165 S N -0.378 115.418 115.700 0.160 0.000 2.671 165 S HA 0.237 4.717 4.470 0.016 0.000 0.220 165 S C -0.298 174.332 174.600 0.049 0.000 0.951 165 S CA -0.406 57.846 58.200 0.086 0.000 0.932 165 S CB -0.862 62.348 63.200 0.015 0.000 0.777 165 S HN 0.519 nan 8.310 nan 0.000 0.508 166 Y N 2.460 122.741 120.300 -0.032 0.000 2.497 166 Y HA 0.264 4.822 4.550 0.014 0.000 0.334 166 Y C 0.718 176.474 175.900 -0.241 0.000 1.199 166 Y CA 0.298 58.262 58.100 -0.227 0.000 1.425 166 Y CB 0.364 38.653 38.460 -0.286 0.000 1.291 166 Y HN 0.147 nan 8.280 nan 0.000 0.562 167 Q N 2.721 122.304 119.800 -0.361 0.000 2.375 167 Q HA 0.535 4.884 4.340 0.016 0.000 0.271 167 Q C -1.889 173.878 176.000 -0.388 0.000 1.074 167 Q CA -0.657 55.069 55.803 -0.127 0.000 0.808 167 Q CB 1.440 30.172 28.738 -0.009 0.000 1.327 167 Q HN 0.601 nan 8.270 nan 0.000 0.441 168 F N 0.586 120.502 119.950 -0.055 0.000 2.593 168 F HA 0.879 5.414 4.527 0.015 0.000 0.320 168 F C -0.126 175.661 175.800 -0.021 0.000 1.060 168 F CA -0.717 57.272 58.000 -0.019 0.000 0.940 168 F CB 2.298 41.178 39.000 -0.201 0.000 1.268 168 F HN 0.567 nan 8.300 nan 0.000 0.475 169 A N 0.956 123.632 122.820 -0.240 0.000 2.572 169 A HA 0.951 5.280 4.320 0.016 0.000 0.295 169 A C -1.804 175.333 177.584 -0.745 0.000 1.072 169 A CA -0.614 50.924 52.037 -0.831 0.000 0.691 169 A CB 1.518 19.658 19.000 -1.433 0.000 1.291 169 A HN 1.205 nan 8.150 nan 0.000 0.404 170 A N 0.605 122.784 122.820 -1.068 0.000 2.422 170 A HA 0.732 5.062 4.320 0.016 0.000 0.302 170 A C -1.316 176.193 177.584 -0.126 0.000 1.041 170 A CA -0.474 51.322 52.037 -0.402 0.000 0.708 170 A CB 1.513 20.280 19.000 -0.388 0.000 1.257 170 A HN 1.481 nan 8.150 nan 0.000 0.414 171 V N 2.441 122.426 119.914 0.119 0.000 2.531 171 V HA 0.440 4.570 4.120 0.016 0.000 0.301 171 V C -0.105 175.908 176.094 -0.135 0.000 1.034 171 V CA -0.501 61.840 62.300 0.068 0.000 0.865 171 V CB 1.648 33.544 31.823 0.122 0.000 0.995 171 V HN 0.985 nan 8.190 nan 0.000 0.424 172 Q N 4.058 123.633 119.800 -0.375 0.000 2.241 172 Q HA 0.661 5.011 4.340 0.016 0.000 0.254 172 Q C -1.494 174.386 176.000 -0.199 0.000 0.917 172 Q CA -0.558 54.738 55.803 -0.844 0.000 0.919 172 Q CB 1.651 29.962 28.738 -0.712 0.000 1.237 172 Q HN 0.734 nan 8.270 nan 0.000 0.434 173 F N 0.947 120.733 119.950 -0.273 0.000 2.565 173 F HA 0.764 5.300 4.527 0.015 0.000 0.313 173 F C -0.514 175.276 175.800 -0.016 0.000 1.091 173 F CA -0.617 57.367 58.000 -0.027 0.000 0.915 173 F CB 1.843 40.904 39.000 0.102 0.000 1.208 173 F HN 0.502 nan 8.300 nan 0.000 0.453 174 S N 1.367 117.071 115.700 0.006 0.000 4.055 174 S HA 0.233 4.713 4.470 0.016 0.000 0.180 174 S C 1.013 175.628 174.600 0.025 0.000 1.191 174 S CA 0.655 58.807 58.200 -0.080 0.000 1.195 174 S CB 0.520 63.648 63.200 -0.120 0.000 1.932 174 S HN 0.768 nan 8.310 nan 0.000 0.781 175 T N 2.338 116.850 114.554 -0.069 0.000 2.851 175 T HA 0.214 4.574 4.350 0.016 0.000 0.262 175 T C 0.973 175.499 174.700 -0.290 0.000 1.043 175 T CA 1.205 63.248 62.100 -0.095 0.000 1.140 175 T CB -0.274 68.537 68.868 -0.094 0.000 0.872 175 T HN 0.671 nan 8.240 nan 0.000 0.446 176 S N -0.001 115.463 115.700 -0.392 0.000 2.786 176 S HA 0.690 5.169 4.470 0.016 0.000 0.307 176 S C -1.467 172.659 174.600 -0.790 0.000 1.121 176 S CA -0.948 56.804 58.200 -0.747 0.000 0.975 176 S CB 0.795 63.746 63.200 -0.414 0.000 1.220 176 S HN 0.245 nan 8.310 nan 0.000 0.550 177 Y N -0.320 119.828 120.300 -0.253 0.000 2.462 177 Y HA 0.754 5.313 4.550 0.016 0.000 0.346 177 Y C -0.004 175.633 175.900 -0.437 0.000 0.976 177 Y CA -1.090 56.749 58.100 -0.436 0.000 1.044 177 Y CB 1.621 39.530 38.460 -0.918 0.000 1.230 177 Y HN 0.846 nan 8.280 nan 0.000 0.455 178 K N 0.802 121.118 120.400 -0.140 0.000 2.535 178 K HA 0.469 4.799 4.320 0.016 0.000 0.250 178 K C -1.401 175.236 176.600 0.062 0.000 0.948 178 K CA -0.507 55.760 56.287 -0.034 0.000 0.796 178 K CB 1.495 33.989 32.500 -0.009 0.000 1.216 178 K HN 0.741 nan 8.250 nan 0.000 0.432 179 T N 4.152 118.801 114.554 0.158 0.000 2.738 179 T HA 0.060 4.419 4.350 0.016 0.000 0.294 179 T C 0.912 175.669 174.700 0.095 0.000 0.914 179 T CA -0.389 61.788 62.100 0.127 0.000 1.052 179 T CB 0.909 69.853 68.868 0.128 0.000 0.897 179 T HN 0.519 nan 8.240 nan 0.000 0.522 180 E N 2.328 122.579 120.200 0.085 0.000 2.106 180 E HA 0.016 4.376 4.350 0.016 0.000 0.192 180 E C 0.370 177.128 176.600 0.263 0.000 0.984 180 E CA 1.010 57.523 56.400 0.188 0.000 0.806 180 E CB 0.062 29.936 29.700 0.290 0.000 0.750 180 E HN 0.776 nan 8.360 nan 0.000 0.458 181 F N -1.165 118.841 119.950 0.094 0.000 2.672 181 F HA 0.488 5.025 4.527 0.016 0.000 0.311 181 F C -0.967 174.826 175.800 -0.011 0.000 1.113 181 F CA -1.339 56.697 58.000 0.060 0.000 0.996 181 F CB 1.072 40.120 39.000 0.079 0.000 1.286 181 F HN -0.385 nan 8.300 nan 0.000 0.441 182 D N 1.853 122.354 120.400 0.169 0.000 2.478 182 D HA 0.297 4.946 4.640 0.016 0.000 0.263 182 D C 0.861 177.234 176.300 0.121 0.000 1.153 182 D CA -0.292 53.681 54.000 -0.045 0.000 1.038 182 D CB 0.964 41.772 40.800 0.014 0.000 1.120 182 D HN 0.498 nan 8.370 nan 0.000 0.564 183 F N 0.980 121.037 119.950 0.178 0.000 2.126 183 F HA -0.217 4.319 4.527 0.015 0.000 0.299 183 F C 2.720 178.670 175.800 0.251 0.000 1.096 183 F CA 1.297 59.431 58.000 0.224 0.000 1.255 183 F CB -0.957 38.102 39.000 0.099 0.000 0.997 183 F HN 0.253 nan 8.300 nan 0.000 0.479 184 S N -0.752 115.157 115.700 0.348 0.000 2.419 184 S HA -0.168 4.312 4.470 0.016 0.000 0.233 184 S C 1.622 176.340 174.600 0.196 0.000 1.016 184 S CA 1.371 59.710 58.200 0.231 0.000 0.974 184 S CB -0.527 62.772 63.200 0.165 0.000 0.786 184 S HN 0.339 nan 8.310 nan 0.000 0.492 185 D N 0.491 121.030 120.400 0.232 0.000 2.123 185 D HA -0.045 4.605 4.640 0.016 0.000 0.200 185 D C 1.644 178.030 176.300 0.143 0.000 0.976 185 D CA 1.122 55.230 54.000 0.179 0.000 0.831 185 D CB -0.495 40.445 40.800 0.233 0.000 0.974 185 D HN 0.544 nan 8.370 nan 0.000 0.469 186 Y N 2.195 122.586 120.300 0.151 0.000 2.165 186 Y HA -0.227 4.333 4.550 0.017 0.000 0.286 186 Y C 2.175 178.132 175.900 0.094 0.000 1.155 186 Y CA 1.065 59.217 58.100 0.086 0.000 1.164 186 Y CB -0.432 38.217 38.460 0.315 0.000 0.978 186 Y HN -0.233 nan 8.280 nan 0.000 0.513 187 V N 1.069 121.003 119.914 0.033 0.000 2.469 187 V HA -0.338 3.791 4.120 0.016 0.000 0.251 187 V C 2.266 178.291 176.094 -0.116 0.000 1.064 187 V CA 2.181 64.445 62.300 -0.061 0.000 1.066 187 V CB -0.696 31.184 31.823 0.094 0.000 0.667 187 V HN 0.371 nan 8.190 nan 0.000 0.461 188 K N -0.120 120.237 120.400 -0.071 0.000 2.034 188 K HA -0.217 4.113 4.320 0.016 0.000 0.214 188 K C 2.243 178.779 176.600 -0.107 0.000 1.051 188 K CA 2.041 58.289 56.287 -0.065 0.000 0.931 188 K CB -0.114 32.364 32.500 -0.037 0.000 0.715 188 K HN 0.314 nan 8.250 nan 0.000 0.446 189 R N -0.400 119.999 120.500 -0.168 0.000 2.526 189 R HA 0.078 4.427 4.340 0.016 0.000 0.346 189 R C -0.781 175.381 176.300 -0.231 0.000 0.926 189 R CA -0.001 56.002 56.100 -0.162 0.000 1.147 189 R CB 0.687 30.916 30.300 -0.118 0.000 1.629 189 R HN -0.056 nan 8.270 nan 0.000 0.516 190 K N 1.890 122.041 120.400 -0.414 0.000 3.278 190 K HA -0.194 4.135 4.320 0.016 0.000 0.270 190 K C -1.032 175.434 176.600 -0.224 0.000 0.955 190 K CA 1.153 57.115 56.287 -0.542 0.000 0.723 190 K CB -0.946 31.297 32.500 -0.429 0.000 1.382 190 K HN 0.210 nan 8.250 nan 0.000 0.461 191 D N -0.073 120.205 120.400 -0.202 0.000 2.458 191 D HA 0.193 4.842 4.640 0.016 0.000 0.258 191 D C -1.829 174.368 176.300 -0.172 0.000 1.134 191 D CA -2.461 51.450 54.000 -0.149 0.000 0.915 191 D CB 1.288 42.005 40.800 -0.138 0.000 1.028 191 D HN -0.082 nan 8.370 nan 0.000 0.508 192 P HA -0.133 nan 4.420 nan 0.000 0.215 192 P C 0.915 178.098 177.300 -0.195 0.000 1.157 192 P CA 0.954 63.936 63.100 -0.197 0.000 0.874 192 P CB 0.464 32.055 31.700 -0.182 0.000 0.790 193 D N -0.698 119.609 120.400 -0.155 0.000 2.104 193 D HA -0.155 4.494 4.640 0.016 0.000 0.194 193 D C 1.969 178.186 176.300 -0.137 0.000 0.994 193 D CA 1.760 55.680 54.000 -0.133 0.000 0.830 193 D CB -0.706 40.032 40.800 -0.104 0.000 0.959 193 D HN 0.112 nan 8.370 nan 0.000 0.452 194 A N 0.739 123.469 122.820 -0.150 0.000 1.929 194 A HA -0.066 4.263 4.320 0.016 0.000 0.216 194 A C 2.425 179.884 177.584 -0.208 0.000 1.176 194 A CA 0.650 52.586 52.037 -0.169 0.000 0.628 194 A CB -0.720 18.190 19.000 -0.151 0.000 0.816 194 A HN 0.172 nan 8.150 nan 0.000 0.444 195 L N -1.035 120.042 121.223 -0.243 0.000 2.191 195 L HA -0.078 4.271 4.340 0.016 0.000 0.212 195 L C 1.624 178.439 176.870 -0.092 0.000 1.103 195 L CA 0.857 55.520 54.840 -0.294 0.000 0.769 195 L CB -0.232 41.374 42.059 -0.756 0.000 0.908 195 L HN 0.330 nan 8.230 nan 0.000 0.438 196 L N -0.622 120.553 121.223 -0.081 0.000 2.857 196 L HA 0.062 4.412 4.340 0.016 0.000 0.249 196 L C 2.074 178.946 176.870 0.004 0.000 1.172 196 L CA -0.101 54.749 54.840 0.017 0.000 0.980 196 L CB 0.018 42.050 42.059 -0.045 0.000 1.299 196 L HN 0.203 nan 8.230 nan 0.000 0.535 197 K N -0.765 119.601 120.400 -0.057 0.000 2.148 197 K HA -0.138 4.191 4.320 0.016 0.000 0.204 197 K C 1.020 177.718 176.600 0.163 0.000 1.050 197 K CA 1.415 57.697 56.287 -0.009 0.000 0.942 197 K CB -0.271 32.173 32.500 -0.093 0.000 0.724 197 K HN 0.454 nan 8.250 nan 0.000 0.446 198 H N 0.677 119.788 119.070 0.069 0.000 2.519 198 H HA 0.205 4.770 4.556 0.016 0.000 0.289 198 H C -0.495 174.904 175.328 0.118 0.000 1.040 198 H CA -0.961 55.137 56.048 0.082 0.000 1.165 198 H CB 0.605 30.412 29.762 0.075 0.000 1.462 198 H HN -0.090 nan 8.280 nan 0.000 0.555 199 V N 2.337 122.406 119.914 0.259 0.000 2.585 199 V HA -0.035 4.094 4.120 0.016 0.000 0.296 199 V C 0.314 176.573 176.094 0.275 0.000 1.035 199 V CA 0.356 62.828 62.300 0.287 0.000 1.084 199 V CB 0.680 32.700 31.823 0.328 0.000 0.953 199 V HN 0.346 nan 8.190 nan 0.000 0.483 200 K N 3.952 124.491 120.400 0.232 0.000 2.307 200 K HA 0.350 4.679 4.320 0.016 0.000 0.263 200 K C -0.197 176.483 176.600 0.133 0.000 0.973 200 K CA -0.586 55.792 56.287 0.153 0.000 0.846 200 K CB 1.207 33.755 32.500 0.080 0.000 1.100 200 K HN 0.788 nan 8.250 nan 0.000 0.438 201 H N 4.308 123.298 119.070 -0.133 0.000 3.138 201 H HA -0.008 4.557 4.556 0.016 0.000 0.275 201 H C 0.945 176.080 175.328 -0.322 0.000 0.997 201 H CA -0.232 55.495 56.048 -0.535 0.000 1.460 201 H CB 0.546 29.798 29.762 -0.850 0.000 1.524 201 H HN 0.603 nan 8.280 nan 0.000 0.532 202 M N 4.415 123.990 119.600 -0.041 0.000 2.108 202 M HA -0.182 4.307 4.480 0.016 0.000 0.261 202 M C 1.111 177.288 176.300 -0.203 0.000 1.066 202 M CA 1.247 56.483 55.300 -0.106 0.000 1.107 202 M CB -0.003 32.543 32.600 -0.090 0.000 1.356 202 M HN 0.743 nan 8.290 nan 0.000 0.406 203 L N 0.140 121.177 121.223 -0.310 0.000 3.608 203 L HA -0.263 4.087 4.340 0.016 0.000 0.422 203 L C -0.005 176.743 176.870 -0.202 0.000 1.260 203 L CA -0.204 54.405 54.840 -0.384 0.000 0.889 203 L CB -2.023 39.752 42.059 -0.472 0.000 1.821 203 L HN 0.337 nan 8.230 nan 0.000 0.884 204 L N -1.810 119.330 121.223 -0.139 0.000 2.845 204 L HA 0.530 4.880 4.340 0.016 0.000 0.223 204 L C 0.900 177.736 176.870 -0.057 0.000 1.981 204 L CA -0.983 53.801 54.840 -0.093 0.000 2.671 204 L CB 0.223 42.229 42.059 -0.088 0.000 2.610 204 L HN -0.015 nan 8.230 nan 0.000 0.629 205 L N -0.772 120.433 121.223 -0.031 0.000 2.855 205 L HA 0.334 4.684 4.340 0.016 0.000 0.204 205 L C -0.253 176.642 176.870 0.041 0.000 1.206 205 L CA -0.191 54.657 54.840 0.014 0.000 0.942 205 L CB 0.415 42.494 42.059 0.034 0.000 1.832 205 L HN 0.434 nan 8.230 nan 0.000 0.522 206 T N 0.269 114.894 114.554 0.117 0.000 3.410 206 T HA 0.218 4.578 4.350 0.016 0.000 0.328 206 T C -0.370 174.538 174.700 0.346 0.000 1.567 206 T CA -0.487 61.740 62.100 0.211 0.000 1.626 206 T CB -0.348 68.638 68.868 0.197 0.000 0.939 206 T HN 0.285 nan 8.240 nan 0.000 0.656 207 N N 1.946 120.880 118.700 0.391 0.000 3.124 207 N HA 0.105 4.855 4.740 0.016 0.000 0.284 207 N C 1.294 177.015 175.510 0.351 0.000 1.209 207 N CA -0.058 53.225 53.050 0.388 0.000 1.149 207 N CB 0.806 39.504 38.487 0.351 0.000 1.434 207 N HN 0.383 nan 8.380 nan 0.000 0.529 208 T N -0.364 114.289 114.554 0.166 0.000 2.746 208 T HA -0.085 4.274 4.350 0.016 0.000 0.267 208 T C 1.522 175.983 174.700 -0.397 0.000 1.039 208 T CA 1.109 62.963 62.100 -0.411 0.000 1.142 208 T CB -0.209 68.276 68.868 -0.638 0.000 0.866 208 T HN 0.325 nan 8.240 nan 0.000 0.444 209 F N 1.679 121.625 119.950 -0.007 0.000 2.102 209 F HA 0.045 4.582 4.527 0.015 0.000 0.298 209 F C 2.782 178.561 175.800 -0.035 0.000 1.105 209 F CA 1.178 59.223 58.000 0.074 0.000 1.239 209 F CB -1.033 38.069 39.000 0.170 0.000 0.991 209 F HN 0.238 nan 8.300 nan 0.000 0.474 210 G N -0.734 108.180 108.800 0.190 0.000 2.422 210 G HA2 -0.138 3.831 3.960 0.016 0.000 0.218 210 G HA3 -0.138 3.831 3.960 0.016 0.000 0.218 210 G C 1.854 176.447 174.900 -0.513 0.000 1.140 210 G CA 0.732 45.861 45.100 0.049 0.000 0.775 210 G HN 0.459 nan 8.290 nan 0.000 0.545 211 A N 0.843 123.236 122.820 -0.711 0.000 1.902 211 A HA 0.052 4.381 4.320 0.016 0.000 0.217 211 A C 2.370 179.654 177.584 -0.499 0.000 1.181 211 A CA 1.204 52.650 52.037 -0.985 0.000 0.623 211 A CB -0.328 18.155 19.000 -0.862 0.000 0.818 211 A HN 0.375 nan 8.150 nan 0.000 0.443 212 I N -0.525 119.825 120.570 -0.368 0.000 2.252 212 I HA -0.238 3.941 4.170 0.016 0.000 0.245 212 I C 2.318 178.385 176.117 -0.083 0.000 1.102 212 I CA 1.604 62.790 61.300 -0.190 0.000 1.385 212 I CB -0.389 37.530 38.000 -0.136 0.000 1.064 212 I HN 0.349 nan 8.210 nan 0.000 0.414 213 N N 0.030 118.690 118.700 -0.067 0.000 2.244 213 N HA -0.234 4.515 4.740 0.016 0.000 0.183 213 N C 1.831 177.333 175.510 -0.014 0.000 1.016 213 N CA 0.925 53.969 53.050 -0.010 0.000 0.866 213 N CB -0.205 38.300 38.487 0.030 0.000 0.980 213 N HN 0.335 nan 8.380 nan 0.000 0.430 214 Y N 0.444 120.611 120.300 -0.222 0.000 2.145 214 Y HA -0.179 4.380 4.550 0.015 0.000 0.286 214 Y C 2.007 177.849 175.900 -0.096 0.000 1.145 214 Y CA 1.370 59.361 58.100 -0.182 0.000 1.148 214 Y CB -0.532 37.698 38.460 -0.383 0.000 0.981 214 Y HN -0.122 nan 8.280 nan 0.000 0.507 215 V N 0.621 120.500 119.914 -0.058 0.000 2.295 215 V HA -0.347 3.782 4.120 0.016 0.000 0.246 215 V C 2.707 178.817 176.094 0.027 0.000 1.049 215 V CA 1.951 64.206 62.300 -0.075 0.000 1.024 215 V CB -1.622 30.216 31.823 0.024 0.000 0.648 215 V HN 0.589 nan 8.190 nan 0.000 0.447 216 A N 0.407 123.272 122.820 0.075 0.000 1.933 216 A HA -0.220 4.110 4.320 0.016 0.000 0.218 216 A C 2.397 180.019 177.584 0.062 0.000 1.175 216 A CA 2.616 54.725 52.037 0.119 0.000 0.628 216 A CB -0.704 18.322 19.000 0.044 0.000 0.814 216 A HN 0.660 nan 8.150 nan 0.000 0.444 217 T N -4.714 109.826 114.554 -0.024 0.000 3.015 217 T HA 0.158 4.517 4.350 0.016 0.000 0.250 217 T C 1.136 175.773 174.700 -0.105 0.000 1.057 217 T CA 0.794 62.870 62.100 -0.040 0.000 1.066 217 T CB 0.210 69.064 68.868 -0.025 0.000 0.959 217 T HN 0.302 nan 8.240 nan 0.000 0.488 218 E N 0.536 120.574 120.200 -0.270 0.000 2.511 218 E HA 0.305 4.664 4.350 0.016 0.000 0.209 218 E C 1.622 178.023 176.600 -0.332 0.000 0.986 218 E CA 0.196 56.375 56.400 -0.368 0.000 0.974 218 E CB 1.072 30.329 29.700 -0.739 0.000 1.030 218 E HN 0.433 nan 8.360 nan 0.000 0.490 219 V N -0.426 119.319 119.914 -0.282 0.000 2.911 219 V HA 0.124 4.253 4.120 0.016 0.000 0.237 219 V C 0.586 176.627 176.094 -0.088 0.000 1.156 219 V CA 0.288 62.434 62.300 -0.257 0.000 1.180 219 V CB -0.006 31.577 31.823 -0.400 0.000 0.932 219 V HN 0.016 nan 8.190 nan 0.000 0.483 220 F N 3.218 123.210 119.950 0.069 0.000 2.678 220 F HA 0.387 4.924 4.527 0.015 0.000 0.358 220 F C 0.839 176.671 175.800 0.053 0.000 1.256 220 F CA 0.194 58.272 58.000 0.130 0.000 1.278 220 F CB -0.590 38.439 39.000 0.049 0.000 1.681 220 F HN -0.017 nan 8.300 nan 0.000 0.661 221 R N 0.866 121.486 120.500 0.199 0.000 2.561 221 R HA 0.165 4.514 4.340 0.016 0.000 0.297 221 R C 1.086 177.449 176.300 0.105 0.000 0.969 221 R CA -0.704 55.464 56.100 0.114 0.000 0.879 221 R CB 1.823 32.162 30.300 0.066 0.000 1.178 221 R HN 0.405 nan 8.270 nan 0.000 0.445 222 E N 1.846 122.084 120.200 0.063 0.000 2.160 222 E HA -0.228 4.131 4.350 0.016 0.000 0.195 222 E C 0.357 176.991 176.600 0.056 0.000 0.991 222 E CA 1.602 58.028 56.400 0.043 0.000 0.810 222 E CB 0.385 30.097 29.700 0.019 0.000 0.742 222 E HN 0.529 nan 8.360 nan 0.000 0.466 223 E N 0.178 120.412 120.200 0.056 0.000 2.204 223 E HA -0.120 4.239 4.350 0.016 0.000 0.195 223 E C 1.466 178.113 176.600 0.077 0.000 0.990 223 E CA 0.799 57.233 56.400 0.056 0.000 0.821 223 E CB 0.016 29.743 29.700 0.045 0.000 0.750 223 E HN 0.352 nan 8.360 nan 0.000 0.477 224 L N -1.174 120.112 121.223 0.105 0.000 2.628 224 L HA 0.321 4.670 4.340 0.016 0.000 0.229 224 L C 1.124 178.129 176.870 0.225 0.000 1.137 224 L CA 0.284 55.209 54.840 0.142 0.000 0.909 224 L CB 0.187 42.319 42.059 0.122 0.000 1.137 224 L HN 0.349 nan 8.230 nan 0.000 0.470 225 G N -0.070 108.839 108.800 0.181 0.000 2.201 225 G HA2 -0.224 3.746 3.960 0.016 0.000 0.212 225 G HA3 -0.224 3.746 3.960 0.016 0.000 0.212 225 G C 0.445 175.382 174.900 0.061 0.000 0.994 225 G CA -0.146 45.062 45.100 0.180 0.000 0.644 225 G HN 0.433 nan 8.290 nan 0.000 0.508 226 A N 0.379 123.211 122.820 0.020 0.000 2.498 226 A HA 0.657 4.987 4.320 0.016 0.000 0.239 226 A C 0.692 178.173 177.584 -0.173 0.000 1.068 226 A CA 0.400 52.267 52.037 -0.284 0.000 0.766 226 A CB 0.184 19.146 19.000 -0.063 0.000 1.003 226 A HN 0.523 nan 8.150 nan 0.000 0.497 227 R N 2.778 123.137 120.500 -0.236 0.000 2.255 227 R HA 0.309 4.658 4.340 0.016 0.000 0.326 227 R C -2.060 174.169 176.300 -0.118 0.000 0.986 227 R CA -1.624 54.389 56.100 -0.144 0.000 0.847 227 R CB 0.967 31.175 30.300 -0.152 0.000 1.111 227 R HN 0.474 nan 8.270 nan 0.000 0.452 228 P HA -0.207 nan 4.420 nan 0.000 0.217 228 P C 0.056 177.306 177.300 -0.082 0.000 1.151 228 P CA 1.316 64.375 63.100 -0.069 0.000 0.849 228 P CB 0.294 31.964 31.700 -0.049 0.000 0.787 229 D N -1.651 118.699 120.400 -0.084 0.000 2.349 229 D HA 0.170 4.819 4.640 0.016 0.000 0.214 229 D C 0.776 177.012 176.300 -0.107 0.000 1.063 229 D CA 0.105 54.054 54.000 -0.085 0.000 0.847 229 D CB 0.057 40.816 40.800 -0.068 0.000 0.933 229 D HN 0.117 nan 8.370 nan 0.000 0.513 230 A N 0.503 123.243 122.820 -0.134 0.000 2.322 230 A HA 0.396 4.725 4.320 0.016 0.000 0.269 230 A C 0.528 178.011 177.584 -0.169 0.000 1.094 230 A CA -0.123 51.814 52.037 -0.166 0.000 0.807 230 A CB 0.501 19.372 19.000 -0.214 0.000 1.047 230 A HN -0.049 nan 8.150 nan 0.000 0.487 231 T N 2.469 116.917 114.554 -0.177 0.000 2.832 231 T HA 0.278 4.637 4.350 0.016 0.000 0.296 231 T C -0.008 174.584 174.700 -0.179 0.000 0.968 231 T CA 0.010 62.013 62.100 -0.163 0.000 1.107 231 T CB 0.283 69.073 68.868 -0.131 0.000 0.916 231 T HN 0.520 nan 8.240 nan 0.000 0.517 232 K N 2.547 122.814 120.400 -0.222 0.000 2.227 232 K HA 0.567 4.896 4.320 0.016 0.000 0.280 232 K C -0.867 175.647 176.600 -0.143 0.000 1.041 232 K CA -0.601 55.510 56.287 -0.294 0.000 0.905 232 K CB 1.209 33.228 32.500 -0.802 0.000 1.068 232 K HN 0.269 nan 8.250 nan 0.000 0.470 233 V N 4.168 124.130 119.914 0.081 0.000 2.709 233 V HA 0.380 4.509 4.120 0.016 0.000 0.308 233 V C -1.158 175.107 176.094 0.286 0.000 1.062 233 V CA -1.048 61.350 62.300 0.163 0.000 0.901 233 V CB 1.825 33.749 31.823 0.167 0.000 1.003 233 V HN 0.547 nan 8.190 nan 0.000 0.425 234 L N 5.929 127.303 121.223 0.252 0.000 2.356 234 L HA 0.684 5.033 4.340 0.016 0.000 0.277 234 L C -1.067 175.952 176.870 0.247 0.000 0.996 234 L CA -0.105 54.880 54.840 0.241 0.000 0.822 234 L CB 1.527 43.711 42.059 0.209 0.000 1.256 234 L HN 0.451 nan 8.230 nan 0.000 0.413 235 I N 6.894 127.596 120.570 0.221 0.000 2.359 235 I HA 0.356 4.535 4.170 0.016 0.000 0.284 235 I C -0.123 176.176 176.117 0.303 0.000 1.018 235 I CA -0.356 61.122 61.300 0.297 0.000 1.173 235 I CB 1.077 39.270 38.000 0.322 0.000 1.326 235 I HN 0.548 nan 8.210 nan 0.000 0.462 236 I N 6.976 127.689 120.570 0.239 0.000 2.331 236 I HA 0.403 4.583 4.170 0.016 0.000 0.292 236 I C -0.001 176.247 176.117 0.219 0.000 0.998 236 I CA -0.379 61.034 61.300 0.188 0.000 1.267 236 I CB 1.225 39.240 38.000 0.025 0.000 1.386 236 I HN 0.321 nan 8.210 nan 0.000 0.476 237 I N 5.494 126.240 120.570 0.293 0.000 2.410 237 I HA 0.407 4.586 4.170 0.016 0.000 0.286 237 I C -0.111 176.167 176.117 0.268 0.000 1.009 237 I CA -0.172 61.263 61.300 0.225 0.000 1.111 237 I CB 1.948 40.077 38.000 0.214 0.000 1.262 237 I HN 0.523 nan 8.210 nan 0.000 0.443 238 T N 2.936 117.616 114.554 0.210 0.000 2.868 238 T HA 0.279 4.638 4.350 0.016 0.000 0.306 238 T C -0.660 174.236 174.700 0.327 0.000 1.224 238 T CA -0.516 61.750 62.100 0.277 0.000 1.012 238 T CB 1.634 70.708 68.868 0.343 0.000 1.221 238 T HN 0.759 nan 8.240 nan 0.000 0.499 239 D N 0.653 121.264 120.400 0.351 0.000 2.535 239 D HA 0.359 5.008 4.640 0.016 0.000 0.229 239 D C 0.550 176.998 176.300 0.246 0.000 1.238 239 D CA -0.239 53.961 54.000 0.333 0.000 0.824 239 D CB 0.418 41.383 40.800 0.275 0.000 1.045 239 D HN 0.763 nan 8.370 nan 0.000 0.500 240 G N -0.298 108.713 108.800 0.351 0.000 2.600 240 G HA2 0.320 4.289 3.960 0.016 0.000 0.293 240 G HA3 0.320 4.289 3.960 0.016 0.000 0.293 240 G C -1.662 173.417 174.900 0.298 0.000 1.408 240 G CA -0.814 44.411 45.100 0.209 0.000 0.782 240 G HN 0.080 nan 8.290 nan 0.000 0.482 241 E N -0.144 120.159 120.200 0.172 0.000 2.373 241 E HA 0.544 4.903 4.350 0.016 0.000 0.263 241 E C 0.679 177.444 176.600 0.274 0.000 1.073 241 E CA -0.343 56.218 56.400 0.269 0.000 0.894 241 E CB 1.126 30.930 29.700 0.173 0.000 1.008 241 E HN 0.726 nan 8.360 nan 0.000 0.420 242 A N 2.122 125.152 122.820 0.351 0.000 2.445 242 A HA 0.091 4.420 4.320 0.016 0.000 0.242 242 A C 0.831 178.602 177.584 0.312 0.000 1.075 242 A CA 0.361 52.611 52.037 0.355 0.000 0.777 242 A CB 0.250 19.537 19.000 0.479 0.000 1.013 242 A HN 0.781 nan 8.150 nan 0.000 0.493 243 T N -1.600 113.117 114.554 0.272 0.000 3.105 243 T HA 0.242 4.602 4.350 0.016 0.000 0.253 243 T C 0.156 174.976 174.700 0.200 0.000 1.047 243 T CA 0.425 62.643 62.100 0.198 0.000 0.944 243 T CB -0.443 68.512 68.868 0.144 0.000 1.016 243 T HN 0.812 nan 8.240 nan 0.000 0.544 244 D N 1.118 121.693 120.400 0.292 0.000 2.846 244 D HA 0.640 5.290 4.640 0.016 0.000 0.273 244 D C -0.594 175.822 176.300 0.193 0.000 1.145 244 D CA -0.593 53.548 54.000 0.237 0.000 1.091 244 D CB 1.297 42.255 40.800 0.263 0.000 1.364 244 D HN 0.293 nan 8.370 nan 0.000 0.613 245 S N -2.714 112.961 115.700 -0.041 0.000 2.615 245 S HA 0.823 5.302 4.470 0.016 0.000 0.269 245 S C -0.305 174.026 174.600 -0.449 0.000 1.161 245 S CA -0.287 57.526 58.200 -0.645 0.000 0.817 245 S CB 1.629 64.576 63.200 -0.422 0.000 1.131 245 S HN 1.491 nan 8.310 nan 0.000 0.467 246 G N 0.743 109.168 108.800 -0.625 0.000 2.352 246 G HA2 0.239 4.208 3.960 0.016 0.000 0.305 246 G HA3 0.239 4.208 3.960 0.016 0.000 0.305 246 G C -1.884 172.995 174.900 -0.034 0.000 1.537 246 G CA -0.950 44.053 45.100 -0.162 0.000 0.959 246 G HN 0.837 nan 8.290 nan 0.000 0.668 247 N N 0.051 118.764 118.700 0.022 0.000 2.520 247 N HA 0.320 5.069 4.740 0.016 0.000 0.273 247 N C 1.025 176.604 175.510 0.115 0.000 1.155 247 N CA -0.118 52.967 53.050 0.057 0.000 0.967 247 N CB 0.879 39.381 38.487 0.025 0.000 1.092 247 N HN 0.858 nan 8.380 nan 0.000 0.457 248 I N -0.417 120.233 120.570 0.133 0.000 3.707 248 I HA 0.303 4.483 4.170 0.016 0.000 0.330 248 I C -0.106 176.045 176.117 0.057 0.000 1.572 248 I CA -0.530 60.841 61.300 0.119 0.000 1.104 248 I CB 0.383 38.489 38.000 0.177 0.000 1.240 248 I HN 0.129 nan 8.210 nan 0.000 0.475 249 D N 2.624 123.046 120.400 0.036 0.000 2.309 249 D HA -0.088 4.562 4.640 0.016 0.000 0.212 249 D C 2.243 178.540 176.300 -0.005 0.000 0.968 249 D CA 1.339 55.343 54.000 0.007 0.000 0.882 249 D CB 0.361 41.162 40.800 0.002 0.000 0.918 249 D HN 0.620 nan 8.370 nan 0.000 0.503 250 A N 0.743 123.566 122.820 0.005 0.000 2.070 250 A HA 0.039 4.368 4.320 0.016 0.000 0.220 250 A C 2.021 179.592 177.584 -0.021 0.000 1.159 250 A CA 1.451 53.485 52.037 -0.004 0.000 0.656 250 A CB -0.142 18.864 19.000 0.009 0.000 0.800 250 A HN 0.201 nan 8.150 nan 0.000 0.453 251 A N -1.087 121.721 122.820 -0.021 0.000 2.460 251 A HA 0.301 4.630 4.320 0.016 0.000 0.258 251 A C 1.433 178.967 177.584 -0.083 0.000 1.300 251 A CA -0.056 51.952 52.037 -0.047 0.000 0.913 251 A CB -0.102 18.887 19.000 -0.019 0.000 1.031 251 A HN 0.187 nan 8.150 nan 0.000 0.512 252 K N 0.802 121.156 120.400 -0.076 0.000 2.209 252 K HA -0.090 4.239 4.320 0.016 0.000 0.204 252 K C 0.147 176.674 176.600 -0.122 0.000 1.048 252 K CA 0.981 57.213 56.287 -0.091 0.000 0.940 252 K CB -0.069 32.390 32.500 -0.069 0.000 0.729 252 K HN 0.438 nan 8.250 nan 0.000 0.451 253 D N 0.207 120.523 120.400 -0.141 0.000 2.325 253 D HA 0.114 4.764 4.640 0.016 0.000 0.225 253 D C 0.217 176.381 176.300 -0.227 0.000 1.096 253 D CA 0.099 53.998 54.000 -0.167 0.000 0.844 253 D CB 0.392 41.096 40.800 -0.160 0.000 0.925 253 D HN 0.155 nan 8.370 nan 0.000 0.513 254 I N 1.295 121.725 120.570 -0.233 0.000 2.377 254 I HA 0.253 4.433 4.170 0.016 0.000 0.293 254 I C 0.396 176.391 176.117 -0.203 0.000 0.987 254 I CA -0.817 60.324 61.300 -0.266 0.000 1.185 254 I CB 2.175 40.017 38.000 -0.263 0.000 1.341 254 I HN -0.360 nan 8.210 nan 0.000 0.455 255 I N 6.563 127.032 120.570 -0.167 0.000 2.452 255 I HA 0.197 4.376 4.170 0.016 0.000 0.287 255 I C 0.138 176.177 176.117 -0.129 0.000 1.079 255 I CA -0.038 61.148 61.300 -0.190 0.000 1.387 255 I CB 0.170 38.150 38.000 -0.032 0.000 1.404 255 I HN 0.464 nan 8.210 nan 0.000 0.522 256 R N 6.281 126.600 120.500 -0.302 0.000 2.393 256 R HA 0.526 4.876 4.340 0.016 0.000 0.315 256 R C -1.487 174.732 176.300 -0.135 0.000 0.952 256 R CA -0.753 55.272 56.100 -0.124 0.000 0.842 256 R CB 1.546 31.786 30.300 -0.100 0.000 1.163 256 R HN 0.409 nan 8.270 nan 0.000 0.450 257 Y N 2.105 122.503 120.300 0.163 0.000 2.446 257 Y HA 0.547 5.106 4.550 0.014 0.000 0.338 257 Y C 0.052 176.046 175.900 0.156 0.000 1.055 257 Y CA -0.948 57.295 58.100 0.239 0.000 1.101 257 Y CB 1.965 40.579 38.460 0.257 0.000 1.221 257 Y HN 0.445 nan 8.280 nan 0.000 0.460 258 I N 3.784 124.525 120.570 0.284 0.000 2.533 258 I HA 0.505 4.684 4.170 0.016 0.000 0.290 258 I C -1.599 174.583 176.117 0.109 0.000 1.056 258 I CA -0.675 60.726 61.300 0.167 0.000 1.057 258 I CB 1.194 39.268 38.000 0.123 0.000 1.240 258 I HN 0.537 nan 8.210 nan 0.000 0.423 259 I N 7.355 127.962 120.570 0.061 0.000 2.359 259 I HA 0.405 4.584 4.170 0.016 0.000 0.284 259 I C 0.459 176.514 176.117 -0.105 0.000 1.018 259 I CA -0.445 60.837 61.300 -0.031 0.000 1.173 259 I CB 1.447 39.410 38.000 -0.062 0.000 1.326 259 I HN 0.654 nan 8.210 nan 0.000 0.462 260 G N 7.668 116.327 108.800 -0.235 0.000 2.319 260 G HA2 0.713 4.682 3.960 0.016 0.000 0.308 260 G HA3 0.713 4.682 3.960 0.016 0.000 0.308 260 G C -0.561 174.245 174.900 -0.157 0.000 1.117 260 G CA -0.343 44.493 45.100 -0.440 0.000 0.903 260 G HN 0.504 nan 8.290 nan 0.000 0.436 261 I N 1.794 122.378 120.570 0.024 0.000 2.474 261 I HA 0.749 4.928 4.170 0.016 0.000 0.294 261 I C 0.687 176.743 176.117 -0.103 0.000 1.005 261 I CA -0.372 60.806 61.300 -0.202 0.000 1.113 261 I CB 1.922 39.479 38.000 -0.738 0.000 1.289 261 I HN 0.927 nan 8.210 nan 0.000 0.436 262 G N 4.751 113.478 108.800 -0.123 0.000 2.655 262 G HA2 -0.192 3.777 3.960 0.016 0.000 0.680 262 G HA3 -0.192 3.777 3.960 0.016 0.000 0.680 262 G C 0.298 175.214 174.900 0.026 0.000 1.302 262 G CA -0.063 45.005 45.100 -0.053 0.000 0.872 262 G HN 0.927 nan 8.290 nan 0.000 0.540 263 K N -0.909 119.492 120.400 0.002 0.000 2.211 263 K HA -0.127 4.202 4.320 0.016 0.000 0.204 263 K C 1.706 178.361 176.600 0.091 0.000 1.047 263 K CA 2.159 58.480 56.287 0.056 0.000 0.935 263 K CB -0.332 32.213 32.500 0.074 0.000 0.728 263 K HN 0.761 nan 8.250 nan 0.000 0.452 264 H N -0.979 117.999 119.070 -0.154 0.000 2.518 264 H HA -0.064 4.500 4.556 0.014 0.000 0.289 264 H C 0.306 175.338 175.328 -0.494 0.000 1.051 264 H CA 0.616 56.442 56.048 -0.371 0.000 1.280 264 H CB 0.021 29.436 29.762 -0.578 0.000 1.380 264 H HN 0.219 nan 8.280 nan 0.000 0.566 265 F N 0.723 120.762 119.950 0.149 0.000 2.772 265 F HA 0.090 4.626 4.527 0.016 0.000 0.302 265 F C 1.815 177.652 175.800 0.062 0.000 1.136 265 F CA -0.383 57.672 58.000 0.093 0.000 1.322 265 F CB 0.229 39.273 39.000 0.073 0.000 0.967 265 F HN 0.191 nan 8.300 nan 0.000 0.513 266 Q N 0.116 120.016 119.800 0.167 0.000 2.291 266 Q HA -0.046 4.303 4.340 0.016 0.000 0.205 266 Q C 0.690 176.750 176.000 0.101 0.000 0.970 266 Q CA 1.238 57.111 55.803 0.117 0.000 0.876 266 Q CB -0.512 28.275 28.738 0.080 0.000 0.935 266 Q HN 0.348 nan 8.270 nan 0.000 0.455 267 T N -2.528 112.088 114.554 0.103 0.000 2.928 267 T HA 0.271 4.630 4.350 0.016 0.000 0.284 267 T C 0.553 175.309 174.700 0.092 0.000 1.008 267 T CA -0.792 61.356 62.100 0.079 0.000 1.057 267 T CB 2.137 71.040 68.868 0.057 0.000 1.018 267 T HN 0.195 nan 8.240 nan 0.000 0.493 268 K N 0.750 121.189 120.400 0.066 0.000 2.097 268 K HA -0.193 4.136 4.320 0.016 0.000 0.206 268 K C 2.071 178.693 176.600 0.037 0.000 1.049 268 K CA 1.735 58.056 56.287 0.056 0.000 0.933 268 K CB -0.142 32.383 32.500 0.042 0.000 0.717 268 K HN 0.866 nan 8.250 nan 0.000 0.442 269 E N 0.360 120.581 120.200 0.034 0.000 2.058 269 E HA -0.200 4.159 4.350 0.016 0.000 0.194 269 E C 1.839 178.464 176.600 0.042 0.000 0.997 269 E CA 1.799 58.210 56.400 0.019 0.000 0.801 269 E CB -0.070 29.643 29.700 0.021 0.000 0.746 269 E HN 0.460 nan 8.360 nan 0.000 0.450 270 S N 0.005 115.763 115.700 0.097 0.000 2.383 270 S HA -0.194 4.286 4.470 0.016 0.000 0.227 270 S C 1.972 176.757 174.600 0.309 0.000 1.026 270 S CA 1.075 59.386 58.200 0.186 0.000 0.981 270 S CB -0.306 62.999 63.200 0.175 0.000 0.818 270 S HN 0.323 nan 8.310 nan 0.000 0.472 271 Q N 1.102 121.040 119.800 0.229 0.000 2.124 271 Q HA -0.065 4.285 4.340 0.016 0.000 0.202 271 Q C 2.130 178.109 176.000 -0.034 0.000 0.977 271 Q CA 1.533 57.419 55.803 0.139 0.000 0.850 271 Q CB -0.271 28.534 28.738 0.111 0.000 0.901 271 Q HN 0.720 nan 8.270 nan 0.000 0.429 272 E N 0.079 120.161 120.200 -0.197 0.000 2.338 272 E HA -0.128 4.231 4.350 0.016 0.000 0.197 272 E C 1.916 178.287 176.600 -0.381 0.000 1.007 272 E CA 1.355 57.359 56.400 -0.660 0.000 0.849 272 E CB -0.029 29.393 29.700 -0.463 0.000 0.774 272 E HN 0.474 nan 8.360 nan 0.000 0.506 273 T N -1.052 113.451 114.554 -0.085 0.000 3.007 273 T HA -0.037 4.322 4.350 0.016 0.000 0.270 273 T C 1.791 176.494 174.700 0.004 0.000 1.107 273 T CA 0.478 62.578 62.100 0.000 0.000 1.118 273 T CB -0.120 68.829 68.868 0.135 0.000 0.889 273 T HN 0.102 nan 8.240 nan 0.000 0.506 274 L N -0.346 120.925 121.223 0.080 0.000 2.418 274 L HA 0.163 4.512 4.340 0.016 0.000 0.218 274 L C 2.637 179.619 176.870 0.187 0.000 1.125 274 L CA 0.597 55.557 54.840 0.201 0.000 0.835 274 L CB -0.659 41.475 42.059 0.125 0.000 0.953 274 L HN 0.409 nan 8.230 nan 0.000 0.454 275 H N 1.208 120.259 119.070 -0.031 0.000 2.387 275 H HA -0.206 4.355 4.556 0.009 0.000 0.299 275 H C 2.095 177.365 175.328 -0.096 0.000 1.099 275 H CA 1.476 57.503 56.048 -0.035 0.000 1.315 275 H CB 0.069 29.817 29.762 -0.023 0.000 1.380 275 H HN 0.414 nan 8.280 nan 0.000 0.513 276 K N 0.749 121.091 120.400 -0.096 0.000 2.280 276 K HA -0.114 4.216 4.320 0.016 0.000 0.202 276 K C 1.088 177.544 176.600 -0.239 0.000 1.047 276 K CA 1.435 57.597 56.287 -0.209 0.000 0.942 276 K CB -0.106 32.212 32.500 -0.302 0.000 0.739 276 K HN 0.165 nan 8.250 nan 0.000 0.457 277 F N 1.663 121.593 119.950 -0.033 0.000 2.473 277 F HA 0.275 4.812 4.527 0.016 0.000 0.294 277 F C 1.471 177.218 175.800 -0.087 0.000 1.103 277 F CA -0.180 57.761 58.000 -0.099 0.000 1.442 277 F CB -0.217 38.696 39.000 -0.145 0.000 1.097 277 F HN 0.054 nan 8.300 nan 0.000 0.547 278 A N -0.356 122.521 122.820 0.095 0.000 2.252 278 A HA 0.592 4.921 4.320 0.016 0.000 0.305 278 A C 0.611 178.084 177.584 -0.185 0.000 1.097 278 A CA -0.429 51.593 52.037 -0.026 0.000 0.849 278 A CB 0.155 19.178 19.000 0.038 0.000 1.142 278 A HN 0.069 nan 8.150 nan 0.000 0.499 279 S N -0.325 115.090 115.700 -0.475 0.000 2.634 279 S HA 0.290 4.769 4.470 0.016 0.000 0.261 279 S C 0.063 174.390 174.600 -0.456 0.000 1.271 279 S CA -0.291 57.475 58.200 -0.723 0.000 0.985 279 S CB 0.334 62.609 63.200 -1.540 0.000 0.968 279 S HN 0.551 nan 8.310 nan 0.000 0.568 280 K N 1.886 122.109 120.400 -0.296 0.000 2.164 280 K HA 0.457 4.786 4.320 0.016 0.000 0.258 280 K C -2.456 174.264 176.600 0.199 0.000 0.951 280 K CA -1.765 54.513 56.287 -0.015 0.000 0.844 280 K CB 0.832 33.308 32.500 -0.040 0.000 1.099 280 K HN 0.409 nan 8.250 nan 0.000 0.435 281 P HA 0.118 nan 4.420 nan 0.000 0.281 281 P C -0.111 177.240 177.300 0.085 0.000 1.249 281 P CA -0.315 62.838 63.100 0.088 0.000 0.810 281 P CB 1.531 33.250 31.700 0.032 0.000 1.008 282 A N 2.530 125.293 122.820 -0.095 0.000 2.024 282 A HA -0.173 4.156 4.320 0.016 0.000 0.220 282 A C 2.156 179.630 177.584 -0.182 0.000 1.164 282 A CA 2.082 53.959 52.037 -0.267 0.000 0.643 282 A CB -1.573 16.850 19.000 -0.962 0.000 0.806 282 A HN 0.691 nan 8.150 nan 0.000 0.451 283 S N -0.481 115.144 115.700 -0.126 0.000 2.440 283 S HA -0.186 4.294 4.470 0.016 0.000 0.238 283 S C 1.582 176.129 174.600 -0.089 0.000 1.010 283 S CA 1.666 59.819 58.200 -0.079 0.000 0.972 283 S CB -0.105 63.067 63.200 -0.048 0.000 0.774 283 S HN 0.647 nan 8.310 nan 0.000 0.501 284 E N 0.246 120.356 120.200 -0.150 0.000 2.330 284 E HA 0.277 4.637 4.350 0.016 0.000 0.200 284 E C 0.970 177.346 176.600 -0.374 0.000 0.922 284 E CA 0.254 56.476 56.400 -0.298 0.000 0.935 284 E CB -0.301 29.100 29.700 -0.498 0.000 0.917 284 E HN 0.528 nan 8.360 nan 0.000 0.491 285 F N 0.054 119.955 119.950 -0.081 0.000 2.776 285 F HA 0.285 4.820 4.527 0.015 0.000 0.300 285 F C 0.254 176.055 175.800 0.002 0.000 1.116 285 F CA -0.014 57.891 58.000 -0.158 0.000 1.375 285 F CB 0.760 39.531 39.000 -0.382 0.000 1.109 285 F HN -0.207 nan 8.300 nan 0.000 0.585 286 V N 2.266 122.243 119.914 0.105 0.000 2.370 286 V HA 0.317 4.447 4.120 0.016 0.000 0.283 286 V C -0.295 175.834 176.094 0.057 0.000 1.023 286 V CA -0.914 61.434 62.300 0.080 0.000 0.857 286 V CB 1.276 33.117 31.823 0.030 0.000 0.985 286 V HN -0.111 nan 8.190 nan 0.000 0.443 287 K N 5.535 125.968 120.400 0.055 0.000 2.307 287 K HA 0.569 4.898 4.320 0.016 0.000 0.263 287 K C -0.964 175.609 176.600 -0.045 0.000 0.973 287 K CA -0.595 55.702 56.287 0.017 0.000 0.846 287 K CB 2.222 34.741 32.500 0.031 0.000 1.100 287 K HN 0.371 nan 8.250 nan 0.000 0.438 288 I N 4.789 125.335 120.570 -0.040 0.000 2.339 288 I HA 0.357 4.536 4.170 0.016 0.000 0.290 288 I C 0.003 176.092 176.117 -0.046 0.000 0.994 288 I CA -0.739 60.525 61.300 -0.060 0.000 1.191 288 I CB 0.724 38.716 38.000 -0.013 0.000 1.343 288 I HN 0.359 nan 8.210 nan 0.000 0.458 289 L N 5.855 127.032 121.223 -0.077 0.000 2.333 289 L HA 0.317 4.666 4.340 0.016 0.000 0.280 289 L C 0.883 177.709 176.870 -0.073 0.000 1.004 289 L CA -0.686 54.100 54.840 -0.090 0.000 0.820 289 L CB 1.882 43.841 42.059 -0.167 0.000 1.247 289 L HN 0.533 nan 8.230 nan 0.000 0.416 290 D N -0.322 120.057 120.400 -0.035 0.000 2.219 290 D HA -0.073 4.577 4.640 0.016 0.000 0.205 290 D C 0.713 176.994 176.300 -0.032 0.000 0.970 290 D CA 0.813 54.807 54.000 -0.010 0.000 0.851 290 D CB 0.107 40.915 40.800 0.014 0.000 0.943 290 D HN 0.542 nan 8.370 nan 0.000 0.488 291 T N -4.935 109.582 114.554 -0.062 0.000 2.864 291 T HA 0.437 4.796 4.350 0.016 0.000 0.299 291 T C 0.104 174.740 174.700 -0.107 0.000 1.166 291 T CA -0.967 61.117 62.100 -0.027 0.000 1.007 291 T CB 0.642 69.540 68.868 0.051 0.000 1.219 291 T HN -0.150 nan 8.240 nan 0.000 0.506 292 F N 0.492 120.430 119.950 -0.019 0.000 2.407 292 F HA 0.123 4.661 4.527 0.019 0.000 0.299 292 F C 2.565 178.342 175.800 -0.040 0.000 1.097 292 F CA 0.572 58.548 58.000 -0.040 0.000 1.422 292 F CB -0.221 38.758 39.000 -0.035 0.000 1.067 292 F HN 0.574 nan 8.300 nan 0.000 0.539 293 E N 0.402 120.683 120.200 0.134 0.000 2.204 293 E HA -0.138 4.221 4.350 0.016 0.000 0.194 293 E C 1.934 178.558 176.600 0.040 0.000 0.989 293 E CA 0.641 57.089 56.400 0.078 0.000 0.824 293 E CB -0.153 29.586 29.700 0.065 0.000 0.756 293 E HN 0.263 nan 8.360 nan 0.000 0.477 294 K N 0.558 120.961 120.400 0.004 0.000 2.515 294 K HA -0.025 4.305 4.320 0.016 0.000 0.196 294 K C 2.076 178.655 176.600 -0.035 0.000 1.038 294 K CA 0.175 56.451 56.287 -0.018 0.000 0.967 294 K CB -0.225 32.247 32.500 -0.047 0.000 0.780 294 K HN 0.233 nan 8.250 nan 0.000 0.483 295 L N 0.639 121.823 121.223 -0.065 0.000 2.131 295 L HA -0.158 4.191 4.340 0.016 0.000 0.210 295 L C 2.569 179.503 176.870 0.106 0.000 1.092 295 L CA 1.168 55.929 54.840 -0.130 0.000 0.759 295 L CB -0.299 41.631 42.059 -0.215 0.000 0.903 295 L HN 0.167 nan 8.230 nan 0.000 0.435 296 K N 0.438 120.912 120.400 0.123 0.000 2.025 296 K HA -0.198 4.131 4.320 0.016 0.000 0.207 296 K C 1.518 178.232 176.600 0.188 0.000 1.049 296 K CA 1.983 58.385 56.287 0.191 0.000 0.933 296 K CB 0.019 32.593 32.500 0.123 0.000 0.714 296 K HN 0.226 nan 8.250 nan 0.000 0.438 297 D N 0.948 121.412 120.400 0.108 0.000 2.117 297 D HA -0.187 4.462 4.640 0.016 0.000 0.197 297 D C 1.771 178.130 176.300 0.098 0.000 0.987 297 D CA 0.944 54.990 54.000 0.077 0.000 0.829 297 D CB -0.161 40.663 40.800 0.040 0.000 0.961 297 D HN 0.131 nan 8.370 nan 0.000 0.460 298 L N -0.140 121.150 121.223 0.111 0.000 2.012 298 L HA -0.119 4.231 4.340 0.016 0.000 0.210 298 L C 1.929 178.962 176.870 0.273 0.000 1.073 298 L CA 1.490 56.412 54.840 0.136 0.000 0.748 298 L CB -0.704 41.393 42.059 0.063 0.000 0.891 298 L HN -0.005 nan 8.230 nan 0.000 0.431 299 F N 0.293 120.370 119.950 0.212 0.000 2.126 299 F HA -0.214 4.321 4.527 0.014 0.000 0.299 299 F C 2.338 178.184 175.800 0.077 0.000 1.096 299 F CA 2.101 60.218 58.000 0.194 0.000 1.255 299 F CB -1.062 38.048 39.000 0.183 0.000 0.997 299 F HN 0.120 nan 8.300 nan 0.000 0.479 300 T N -0.068 114.485 114.554 -0.002 0.000 2.746 300 T HA -0.247 4.113 4.350 0.016 0.000 0.267 300 T C 1.883 176.525 174.700 -0.097 0.000 1.039 300 T CA 1.614 63.631 62.100 -0.138 0.000 1.142 300 T CB -0.409 68.433 68.868 -0.043 0.000 0.866 300 T HN 0.493 nan 8.240 nan 0.000 0.444 301 E N 0.697 120.888 120.200 -0.014 0.000 2.077 301 E HA -0.129 4.230 4.350 0.016 0.000 0.193 301 E C 2.138 178.734 176.600 -0.008 0.000 0.989 301 E CA 0.936 57.333 56.400 -0.004 0.000 0.800 301 E CB -0.240 29.474 29.700 0.023 0.000 0.746 301 E HN 0.453 nan 8.360 nan 0.000 0.452 302 L N 0.471 121.699 121.223 0.009 0.000 2.027 302 L HA -0.204 4.146 4.340 0.016 0.000 0.206 302 L C 2.801 179.641 176.870 -0.050 0.000 1.074 302 L CA 1.435 56.281 54.840 0.010 0.000 0.745 302 L CB -0.453 41.663 42.059 0.094 0.000 0.898 302 L HN 0.195 nan 8.230 nan 0.000 0.433 303 Q N 0.190 119.891 119.800 -0.166 0.000 2.135 303 Q HA -0.247 4.103 4.340 0.016 0.000 0.204 303 Q C 2.096 178.050 176.000 -0.076 0.000 0.981 303 Q CA 1.464 57.152 55.803 -0.193 0.000 0.856 303 Q CB -0.169 28.348 28.738 -0.368 0.000 0.902 303 Q HN 0.463 nan 8.270 nan 0.000 0.425 304 K N 0.640 121.007 120.400 -0.055 0.000 2.280 304 K HA -0.092 4.238 4.320 0.016 0.000 0.202 304 K C 1.806 178.467 176.600 0.102 0.000 1.047 304 K CA 0.758 57.044 56.287 -0.001 0.000 0.942 304 K CB 0.079 32.563 32.500 -0.028 0.000 0.739 304 K HN 0.139 nan 8.250 nan 0.000 0.457 305 K N 0.978 121.431 120.400 0.088 0.000 2.217 305 K HA -0.027 4.302 4.320 0.016 0.000 0.202 305 K C 1.108 177.789 176.600 0.135 0.000 1.051 305 K CA 0.682 57.050 56.287 0.137 0.000 0.952 305 K CB -0.081 32.457 32.500 0.063 0.000 0.736 305 K HN 0.289 nan 8.250 nan 0.000 0.453 306 I N -0.282 120.339 120.570 0.085 0.000 2.276 306 I HA 0.277 4.456 4.170 0.016 0.000 0.290 306 I C -0.561 175.598 176.117 0.069 0.000 1.109 306 I CA -1.055 60.254 61.300 0.015 0.000 1.229 306 I CB -0.145 37.859 38.000 0.008 0.000 1.452 306 I HN -0.078 nan 8.210 nan 0.000 0.497 307 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 307 Y HA 0.000 4.558 4.550 0.014 0.000 0.201 307 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 307 Y CB 0.000 38.451 38.460 -0.014 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758