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 3eoa_1_J DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKI 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 3.958 3.960 -0.003 0.000 0.244 128 G C 0.000 174.852 174.900 -0.081 0.000 0.946 128 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 129 N N 0.355 118.988 118.700 -0.112 0.000 2.456 129 N HA 0.637 5.375 4.740 -0.003 0.000 0.288 129 N C -0.261 175.080 175.510 -0.282 0.000 1.059 129 N CA -0.873 52.068 53.050 -0.182 0.000 0.946 129 N CB 3.039 41.456 38.487 -0.118 0.000 1.150 129 N HN 0.568 nan 8.380 nan 0.000 0.479 130 V N -0.557 119.063 119.914 -0.490 0.000 2.680 130 V HA 0.392 4.510 4.120 -0.003 0.000 0.309 130 V C -1.191 174.649 176.094 -0.423 0.000 1.052 130 V CA -0.854 61.152 62.300 -0.489 0.000 0.908 130 V CB 1.845 33.303 31.823 -0.608 0.000 1.001 130 V HN 0.583 nan 8.190 nan 0.000 0.431 131 D N 5.157 125.411 120.400 -0.243 0.000 2.347 131 D HA 0.437 5.075 4.640 -0.003 0.000 0.235 131 D C -0.451 175.932 176.300 0.138 0.000 1.149 131 D CA 0.466 54.401 54.000 -0.108 0.000 0.850 131 D CB 1.624 42.290 40.800 -0.223 0.000 1.061 131 D HN 0.701 nan 8.370 nan 0.000 0.487 132 L N 2.721 123.985 121.223 0.069 0.000 2.307 132 L HA 0.449 4.787 4.340 -0.003 0.000 0.284 132 L C -1.040 175.850 176.870 0.033 0.000 1.023 132 L CA -0.683 54.175 54.840 0.031 0.000 0.810 132 L CB 1.519 43.508 42.059 -0.117 0.000 1.231 132 L HN 0.033 nan 8.230 nan 0.000 0.423 133 V N 4.725 124.633 119.914 -0.011 0.000 2.409 133 V HA 0.362 4.480 4.120 -0.003 0.000 0.291 133 V C -0.610 175.417 176.094 -0.110 0.000 1.020 133 V CA -0.459 61.768 62.300 -0.123 0.000 0.848 133 V CB 1.401 33.110 31.823 -0.190 0.000 0.990 133 V HN 0.438 nan 8.190 nan 0.000 0.430 134 F N 5.262 125.284 119.950 0.120 0.000 2.413 134 F HA 0.454 4.980 4.527 -0.003 0.000 0.359 134 F C 0.025 175.969 175.800 0.239 0.000 1.122 134 F CA -0.537 57.580 58.000 0.195 0.000 1.160 134 F CB 1.193 40.292 39.000 0.165 0.000 1.146 134 F HN 0.299 nan 8.300 nan 0.000 0.514 135 L N 7.690 129.159 121.223 0.410 0.000 2.287 135 L HA 0.447 4.785 4.340 -0.003 0.000 0.280 135 L C -0.840 176.368 176.870 0.563 0.000 1.055 135 L CA -0.673 54.385 54.840 0.363 0.000 0.863 135 L CB -0.632 41.511 42.059 0.139 0.000 1.245 135 L HN 0.339 nan 8.230 nan 0.000 0.432 136 F N 1.428 121.616 119.950 0.396 0.000 2.422 136 F HA 0.611 5.136 4.527 -0.003 0.000 0.333 136 F C 0.025 175.894 175.800 0.116 0.000 1.095 136 F CA -1.412 56.769 58.000 0.302 0.000 1.038 136 F CB 0.482 39.578 39.000 0.161 0.000 1.156 136 F HN 0.435 nan 8.300 nan 0.000 0.483 137 D N 1.708 122.100 120.400 -0.013 0.000 2.350 137 D HA 0.372 5.010 4.640 -0.003 0.000 0.249 137 D C 0.362 176.596 176.300 -0.110 0.000 1.119 137 D CA -0.228 53.428 54.000 -0.573 0.000 0.886 137 D CB 1.545 42.184 40.800 -0.268 0.000 1.195 137 D HN 0.916 nan 8.370 nan 0.000 0.437 138 G N 2.035 110.681 108.800 -0.257 0.000 4.637 138 G HA2 0.231 4.189 3.960 -0.003 0.000 0.294 138 G HA3 0.231 4.189 3.960 -0.003 0.000 0.294 138 G C -0.041 174.837 174.900 -0.036 0.000 1.215 138 G CA -0.412 44.673 45.100 -0.024 0.000 0.943 138 G HN 0.396 nan 8.290 nan 0.000 0.572 139 S N 0.505 116.184 115.700 -0.036 0.000 2.624 139 S HA 0.201 4.669 4.470 -0.003 0.000 0.263 139 S C 1.874 176.434 174.600 -0.066 0.000 1.287 139 S CA -0.336 57.817 58.200 -0.078 0.000 0.990 139 S CB 1.036 64.199 63.200 -0.060 0.000 0.950 139 S HN 0.518 nan 8.310 nan 0.000 0.561 140 M N 0.696 120.219 119.600 -0.128 0.000 2.557 140 M HA 0.001 4.479 4.480 -0.003 0.000 0.259 140 M C 1.406 177.682 176.300 -0.039 0.000 1.086 140 M CA 1.189 56.408 55.300 -0.136 0.000 1.096 140 M CB -0.668 31.853 32.600 -0.131 0.000 1.424 140 M HN 0.506 nan 8.290 nan 0.000 0.488 141 S N -0.160 115.548 115.700 0.013 0.000 2.603 141 S HA 0.205 4.673 4.470 -0.003 0.000 0.220 141 S C 0.462 175.127 174.600 0.107 0.000 0.967 141 S CA -0.354 57.898 58.200 0.086 0.000 0.920 141 S CB -0.194 63.096 63.200 0.150 0.000 0.773 141 S HN 0.418 nan 8.310 nan 0.000 0.529 142 L N 2.926 124.208 121.223 0.098 0.000 2.289 142 L HA 0.482 4.820 4.340 -0.003 0.000 0.285 142 L C -0.130 176.775 176.870 0.058 0.000 1.049 142 L CA -0.314 54.571 54.840 0.076 0.000 0.804 142 L CB 1.341 43.469 42.059 0.114 0.000 1.195 142 L HN 0.235 nan 8.230 nan 0.000 0.428 143 Q N 5.661 125.424 119.800 -0.063 0.000 2.260 143 Q HA 0.307 4.645 4.340 -0.003 0.000 0.242 143 Q C -1.729 174.249 176.000 -0.037 0.000 0.932 143 Q CA -1.760 54.013 55.803 -0.051 0.000 0.891 143 Q CB 0.601 29.277 28.738 -0.102 0.000 1.222 143 Q HN 0.395 nan 8.270 nan 0.000 0.453 144 P HA -0.166 nan 4.420 nan 0.000 0.220 144 P C 0.708 178.019 177.300 0.017 0.000 1.148 144 P CA 1.334 64.471 63.100 0.062 0.000 0.803 144 P CB 0.268 32.008 31.700 0.066 0.000 0.782 145 D N 0.718 121.091 120.400 -0.044 0.000 2.117 145 D HA -0.191 4.447 4.640 -0.003 0.000 0.198 145 D C 1.827 178.043 176.300 -0.139 0.000 0.982 145 D CA 1.178 55.133 54.000 -0.076 0.000 0.828 145 D CB -0.312 40.445 40.800 -0.072 0.000 0.967 145 D HN 0.273 nan 8.370 nan 0.000 0.464 146 E N -1.156 118.886 120.200 -0.264 0.000 2.400 146 E HA -0.059 4.289 4.350 -0.003 0.000 0.195 146 E C 1.741 178.138 176.600 -0.338 0.000 1.012 146 E CA -0.050 56.027 56.400 -0.538 0.000 0.875 146 E CB -0.544 28.331 29.700 -1.376 0.000 0.859 146 E HN 0.398 nan 8.360 nan 0.000 0.498 147 F N 2.574 122.320 119.950 -0.340 0.000 2.163 147 F HA -0.065 4.460 4.527 -0.003 0.000 0.297 147 F C 2.439 178.128 175.800 -0.184 0.000 1.094 147 F CA 1.594 59.431 58.000 -0.271 0.000 1.290 147 F CB -0.122 38.574 39.000 -0.507 0.000 1.017 147 F HN -0.028 nan 8.300 nan 0.000 0.483 148 Q N 1.121 120.778 119.800 -0.238 0.000 2.096 148 Q HA -0.247 4.091 4.340 -0.003 0.000 0.204 148 Q C 2.206 178.053 176.000 -0.256 0.000 0.982 148 Q CA 2.194 57.829 55.803 -0.280 0.000 0.850 148 Q CB -0.409 28.252 28.738 -0.128 0.000 0.901 148 Q HN 0.423 nan 8.270 nan 0.000 0.422 149 K N -0.408 119.899 120.400 -0.155 0.000 2.103 149 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 149 K C 1.909 178.471 176.600 -0.064 0.000 1.048 149 K CA 1.514 57.760 56.287 -0.069 0.000 0.930 149 K CB -0.184 32.334 32.500 0.030 0.000 0.716 149 K HN 0.309 nan 8.250 nan 0.000 0.444 150 I N 0.582 121.092 120.570 -0.101 0.000 2.179 150 I HA -0.314 3.854 4.170 -0.003 0.000 0.242 150 I C 1.994 177.929 176.117 -0.304 0.000 1.088 150 I CA 1.136 62.358 61.300 -0.130 0.000 1.357 150 I CB -0.247 37.698 38.000 -0.091 0.000 1.051 150 I HN 0.134 nan 8.210 nan 0.000 0.409 151 L N 0.348 121.266 121.223 -0.508 0.000 2.043 151 L HA -0.280 4.058 4.340 -0.003 0.000 0.212 151 L C 2.110 178.735 176.870 -0.409 0.000 1.075 151 L CA 1.414 55.911 54.840 -0.572 0.000 0.752 151 L CB -0.708 41.003 42.059 -0.580 0.000 0.891 151 L HN 0.263 nan 8.230 nan 0.000 0.432 152 D N -0.750 119.470 120.400 -0.299 0.000 2.178 152 D HA -0.193 4.445 4.640 -0.003 0.000 0.202 152 D C 1.880 178.003 176.300 -0.295 0.000 0.974 152 D CA 1.007 54.850 54.000 -0.262 0.000 0.841 152 D CB -0.138 40.552 40.800 -0.183 0.000 0.953 152 D HN 0.253 nan 8.370 nan 0.000 0.478 153 F N 0.789 120.518 119.950 -0.368 0.000 2.146 153 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 153 F C 2.234 177.731 175.800 -0.504 0.000 1.096 153 F CA 1.145 58.917 58.000 -0.380 0.000 1.275 153 F CB -0.138 38.723 39.000 -0.231 0.000 1.008 153 F HN -0.170 nan 8.300 nan 0.000 0.480 154 M N 0.327 119.589 119.600 -0.562 0.000 2.117 154 M HA -0.218 4.260 4.480 -0.003 0.000 0.262 154 M C 2.105 177.900 176.300 -0.841 0.000 1.065 154 M CA 1.864 56.529 55.300 -1.058 0.000 1.114 154 M CB -0.418 31.502 32.600 -1.133 0.000 1.361 154 M HN 0.007 nan 8.290 nan 0.000 0.408 155 K N 0.182 120.225 120.400 -0.596 0.000 2.063 155 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 155 K C 1.583 177.886 176.600 -0.495 0.000 1.048 155 K CA 1.501 57.514 56.287 -0.456 0.000 0.928 155 K CB -0.287 32.002 32.500 -0.352 0.000 0.713 155 K HN 0.268 nan 8.250 nan 0.000 0.442 156 D N 0.440 120.438 120.400 -0.670 0.000 2.104 156 D HA -0.136 4.502 4.640 -0.003 0.000 0.194 156 D C 1.993 177.869 176.300 -0.708 0.000 0.994 156 D CA 1.019 54.471 54.000 -0.914 0.000 0.830 156 D CB -0.317 39.465 40.800 -1.698 0.000 0.959 156 D HN -0.066 nan 8.370 nan 0.000 0.452 157 V N 0.892 120.401 119.914 -0.675 0.000 2.295 157 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 157 V C 2.550 178.502 176.094 -0.236 0.000 1.049 157 V CA 1.431 63.576 62.300 -0.259 0.000 1.024 157 V CB -0.436 31.267 31.823 -0.200 0.000 0.648 157 V HN 0.217 nan 8.190 nan 0.000 0.447 158 M N -0.716 118.603 119.600 -0.469 0.000 2.159 158 M HA -0.215 4.263 4.480 -0.003 0.000 0.263 158 M C 2.342 178.527 176.300 -0.191 0.000 1.063 158 M CA 1.808 56.731 55.300 -0.628 0.000 1.110 158 M CB -0.408 31.813 32.600 -0.631 0.000 1.374 158 M HN 0.206 nan 8.290 nan 0.000 0.411 159 K N 0.860 121.159 120.400 -0.168 0.000 2.103 159 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 159 K C 1.858 178.464 176.600 0.009 0.000 1.052 159 K CA 1.222 57.468 56.287 -0.069 0.000 0.945 159 K CB 0.106 32.536 32.500 -0.117 0.000 0.722 159 K HN 0.318 nan 8.250 nan 0.000 0.443 160 K N -0.131 120.292 120.400 0.040 0.000 2.400 160 K HA 0.017 4.335 4.320 -0.003 0.000 0.194 160 K C 0.988 177.619 176.600 0.051 0.000 1.033 160 K CA 0.627 56.961 56.287 0.078 0.000 1.021 160 K CB 0.297 32.892 32.500 0.158 0.000 0.808 160 K HN 0.053 nan 8.250 nan 0.000 0.505 161 L N 1.865 123.127 121.223 0.065 0.000 2.872 161 L HA 0.213 4.551 4.340 -0.003 0.000 0.245 161 L C 0.355 177.380 176.870 0.258 0.000 1.211 161 L CA -0.650 54.250 54.840 0.100 0.000 1.013 161 L CB 0.700 42.799 42.059 0.067 0.000 1.326 161 L HN 0.167 nan 8.230 nan 0.000 0.525 162 S N 0.185 116.008 115.700 0.204 0.000 2.593 162 S HA 0.045 4.513 4.470 -0.003 0.000 0.269 162 S C 0.886 175.597 174.600 0.184 0.000 1.334 162 S CA -0.228 58.111 58.200 0.233 0.000 1.015 162 S CB 0.379 63.658 63.200 0.131 0.000 0.912 162 S HN 0.555 nan 8.310 nan 0.000 0.541 163 N N 1.453 120.259 118.700 0.177 0.000 2.696 163 N HA -0.154 4.584 4.740 -0.003 0.000 0.271 163 N C -0.771 174.825 175.510 0.144 0.000 0.997 163 N CA 1.377 54.508 53.050 0.136 0.000 0.801 163 N CB -0.987 37.549 38.487 0.081 0.000 0.913 163 N HN 0.622 nan 8.380 nan 0.000 0.557 164 T N -1.927 112.747 114.554 0.200 0.000 2.804 164 T HA 0.384 4.732 4.350 -0.003 0.000 0.290 164 T C 1.201 176.030 174.700 0.214 0.000 1.099 164 T CA -0.170 62.052 62.100 0.202 0.000 1.011 164 T CB 1.122 70.134 68.868 0.239 0.000 1.291 164 T HN 0.170 nan 8.240 nan 0.000 0.523 165 S N -0.933 114.882 115.700 0.191 0.000 2.474 165 S HA 0.002 4.470 4.470 -0.003 0.000 0.235 165 S C 0.482 175.116 174.600 0.055 0.000 0.997 165 S CA 0.388 58.648 58.200 0.101 0.000 0.949 165 S CB -0.779 62.442 63.200 0.035 0.000 0.766 165 S HN 0.548 nan 8.310 nan 0.000 0.517 166 Y N 2.235 122.517 120.300 -0.030 0.000 2.597 166 Y HA 0.364 4.912 4.550 -0.003 0.000 0.336 166 Y C 0.808 176.538 175.900 -0.283 0.000 1.216 166 Y CA 0.275 58.242 58.100 -0.222 0.000 1.463 166 Y CB 0.308 38.613 38.460 -0.260 0.000 1.303 166 Y HN 0.300 nan 8.280 nan 0.000 0.576 167 Q N 2.433 121.997 119.800 -0.393 0.000 2.331 167 Q HA 0.528 4.866 4.340 -0.003 0.000 0.272 167 Q C -1.857 173.907 176.000 -0.395 0.000 1.062 167 Q CA -0.659 55.023 55.803 -0.202 0.000 0.806 167 Q CB 1.541 30.340 28.738 0.102 0.000 1.312 167 Q HN 0.589 nan 8.270 nan 0.000 0.431 168 F N 0.796 120.662 119.950 -0.140 0.000 2.546 168 F HA 0.859 5.384 4.527 -0.003 0.000 0.320 168 F C -0.067 175.612 175.800 -0.203 0.000 1.076 168 F CA -0.794 57.130 58.000 -0.126 0.000 0.928 168 F CB 2.219 41.094 39.000 -0.208 0.000 1.189 168 F HN 0.526 nan 8.300 nan 0.000 0.465 169 A N 1.461 124.067 122.820 -0.357 0.000 2.455 169 A HA 0.876 5.194 4.320 -0.003 0.000 0.300 169 A C -1.558 175.642 177.584 -0.640 0.000 1.040 169 A CA -0.708 50.825 52.037 -0.841 0.000 0.697 169 A CB 1.209 19.354 19.000 -1.425 0.000 1.265 169 A HN 0.982 nan 8.150 nan 0.000 0.407 170 A N 1.539 123.751 122.820 -1.014 0.000 2.303 170 A HA 0.706 5.024 4.320 -0.003 0.000 0.320 170 A C -0.851 176.677 177.584 -0.092 0.000 1.192 170 A CA -0.463 51.346 52.037 -0.380 0.000 0.821 170 A CB 0.925 19.681 19.000 -0.406 0.000 1.188 170 A HN 1.330 nan 8.150 nan 0.000 0.492 171 V N 2.990 122.983 119.914 0.130 0.000 2.483 171 V HA 0.379 4.498 4.120 -0.003 0.000 0.297 171 V C -0.015 176.030 176.094 -0.082 0.000 1.027 171 V CA -0.543 61.805 62.300 0.080 0.000 0.855 171 V CB 1.457 33.351 31.823 0.118 0.000 0.995 171 V HN 0.995 nan 8.190 nan 0.000 0.424 172 Q N 3.906 123.488 119.800 -0.363 0.000 2.243 172 Q HA 0.636 4.974 4.340 -0.003 0.000 0.252 172 Q C -1.391 174.498 176.000 -0.186 0.000 0.909 172 Q CA -0.554 54.785 55.803 -0.772 0.000 0.922 172 Q CB 1.539 29.781 28.738 -0.826 0.000 1.215 172 Q HN 0.743 nan 8.270 nan 0.000 0.427 173 F N 0.819 120.607 119.950 -0.271 0.000 2.551 173 F HA 0.743 5.268 4.527 -0.003 0.000 0.316 173 F C -0.410 175.338 175.800 -0.088 0.000 1.089 173 F CA -0.665 57.287 58.000 -0.081 0.000 0.915 173 F CB 1.828 40.891 39.000 0.105 0.000 1.186 173 F HN 0.472 nan 8.300 nan 0.000 0.456 174 S N 1.139 116.763 115.700 -0.128 0.000 4.167 174 S HA 0.201 4.669 4.470 -0.003 0.000 0.168 174 S C 1.145 175.693 174.600 -0.086 0.000 1.032 174 S CA 0.717 58.804 58.200 -0.189 0.000 1.146 174 S CB 0.299 63.368 63.200 -0.218 0.000 1.888 174 S HN 0.791 nan 8.310 nan 0.000 0.844 175 T N 1.801 116.252 114.554 -0.172 0.000 2.901 175 T HA 0.245 4.593 4.350 -0.003 0.000 0.252 175 T C 0.997 175.440 174.700 -0.427 0.000 1.035 175 T CA 1.065 63.053 62.100 -0.186 0.000 1.142 175 T CB -0.114 68.662 68.868 -0.154 0.000 0.869 175 T HN 0.553 nan 8.240 nan 0.000 0.442 176 S N -0.072 115.299 115.700 -0.549 0.000 2.786 176 S HA 0.654 5.122 4.470 -0.003 0.000 0.307 176 S C -1.708 172.302 174.600 -0.984 0.000 1.121 176 S CA -0.872 56.744 58.200 -0.973 0.000 0.975 176 S CB 0.766 63.673 63.200 -0.489 0.000 1.220 176 S HN 0.255 nan 8.310 nan 0.000 0.550 177 Y N -0.035 120.095 120.300 -0.283 0.000 2.425 177 Y HA 0.739 5.288 4.550 -0.003 0.000 0.344 177 Y C -0.225 175.372 175.900 -0.504 0.000 0.969 177 Y CA -0.928 56.850 58.100 -0.536 0.000 1.052 177 Y CB 1.623 39.405 38.460 -1.131 0.000 1.215 177 Y HN 0.790 nan 8.280 nan 0.000 0.451 178 K N 0.937 121.219 120.400 -0.196 0.000 2.541 178 K HA 0.479 4.797 4.320 -0.003 0.000 0.250 178 K C -1.289 175.331 176.600 0.034 0.000 0.950 178 K CA -0.415 55.841 56.287 -0.052 0.000 0.805 178 K CB 1.335 33.812 32.500 -0.038 0.000 1.166 178 K HN 0.631 nan 8.250 nan 0.000 0.430 179 T N 4.922 119.558 114.554 0.136 0.000 2.738 179 T HA 0.077 4.425 4.350 -0.003 0.000 0.294 179 T C 0.754 175.515 174.700 0.100 0.000 0.914 179 T CA -0.389 61.781 62.100 0.116 0.000 1.052 179 T CB 0.695 69.641 68.868 0.131 0.000 0.897 179 T HN 0.533 nan 8.240 nan 0.000 0.522 180 E N 2.444 122.706 120.200 0.103 0.000 2.072 180 E HA 0.025 4.373 4.350 -0.003 0.000 0.190 180 E C 0.445 177.220 176.600 0.293 0.000 0.982 180 E CA 1.022 57.549 56.400 0.211 0.000 0.803 180 E CB 0.070 29.964 29.700 0.323 0.000 0.755 180 E HN 0.775 nan 8.360 nan 0.000 0.453 181 F N -0.028 119.996 119.950 0.124 0.000 2.654 181 F HA 0.431 4.957 4.527 -0.003 0.000 0.308 181 F C -1.105 174.702 175.800 0.012 0.000 1.108 181 F CA -1.598 56.455 58.000 0.088 0.000 0.957 181 F CB 1.033 40.101 39.000 0.113 0.000 1.309 181 F HN -0.266 nan 8.300 nan 0.000 0.446 182 D N 1.323 121.813 120.400 0.150 0.000 2.595 182 D HA 0.374 5.013 4.640 -0.003 0.000 0.268 182 D C 0.552 176.902 176.300 0.083 0.000 1.181 182 D CA -0.513 53.433 54.000 -0.091 0.000 1.085 182 D CB 0.207 41.001 40.800 -0.010 0.000 1.186 182 D HN 0.370 nan 8.370 nan 0.000 0.621 183 F N -0.253 119.825 119.950 0.212 0.000 2.186 183 F HA -0.056 4.469 4.527 -0.003 0.000 0.299 183 F C 2.646 178.612 175.800 0.277 0.000 1.090 183 F CA 1.059 59.211 58.000 0.253 0.000 1.307 183 F CB -0.706 38.376 39.000 0.136 0.000 1.019 183 F HN 0.143 nan 8.300 nan 0.000 0.489 184 S N -0.070 115.853 115.700 0.373 0.000 2.382 184 S HA -0.182 4.286 4.470 -0.003 0.000 0.228 184 S C 1.566 176.300 174.600 0.223 0.000 1.027 184 S CA 1.501 59.852 58.200 0.253 0.000 0.991 184 S CB -0.383 62.929 63.200 0.187 0.000 0.823 184 S HN 0.341 nan 8.310 nan 0.000 0.469 185 D N 0.246 120.801 120.400 0.257 0.000 2.097 185 D HA -0.088 4.550 4.640 -0.003 0.000 0.195 185 D C 1.641 178.048 176.300 0.178 0.000 0.989 185 D CA 1.029 55.158 54.000 0.215 0.000 0.827 185 D CB -0.463 40.511 40.800 0.289 0.000 0.966 185 D HN 0.490 nan 8.370 nan 0.000 0.456 186 Y N 1.733 122.145 120.300 0.187 0.000 2.089 186 Y HA -0.219 4.329 4.550 -0.003 0.000 0.282 186 Y C 2.294 178.274 175.900 0.133 0.000 1.139 186 Y CA 1.200 59.377 58.100 0.129 0.000 1.123 186 Y CB -0.543 38.129 38.460 0.354 0.000 0.980 186 Y HN -0.226 nan 8.280 nan 0.000 0.493 187 V N 1.102 121.144 119.914 0.213 0.000 2.439 187 V HA -0.370 3.748 4.120 -0.003 0.000 0.253 187 V C 2.408 178.478 176.094 -0.039 0.000 1.074 187 V CA 2.559 64.907 62.300 0.080 0.000 1.076 187 V CB -0.626 31.309 31.823 0.188 0.000 0.664 187 V HN 0.475 nan 8.190 nan 0.000 0.461 188 K N -1.214 119.177 120.400 -0.016 0.000 2.190 188 K HA -0.013 4.305 4.320 -0.003 0.000 0.202 188 K C 2.343 178.901 176.600 -0.071 0.000 1.045 188 K CA 0.303 56.577 56.287 -0.021 0.000 0.976 188 K CB 0.142 32.657 32.500 0.025 0.000 0.849 188 K HN 0.178 nan 8.250 nan 0.000 0.468 189 R N 0.693 121.133 120.500 -0.100 0.000 2.075 189 R HA 0.177 4.516 4.340 -0.003 0.000 0.220 189 R C 0.809 176.986 176.300 -0.204 0.000 1.118 189 R CA 0.977 57.002 56.100 -0.126 0.000 0.986 189 R CB 0.003 30.234 30.300 -0.114 0.000 0.884 189 R HN 0.163 nan 8.270 nan 0.000 0.439 190 K N -0.590 119.598 120.400 -0.353 0.000 3.571 190 K HA -0.209 4.109 4.320 -0.003 0.000 0.275 190 K C -0.414 176.022 176.600 -0.274 0.000 1.034 190 K CA 1.620 57.602 56.287 -0.508 0.000 1.116 190 K CB -1.245 31.020 32.500 -0.392 0.000 1.386 190 K HN 0.272 nan 8.250 nan 0.000 0.466 191 D N 1.139 121.419 120.400 -0.200 0.000 2.380 191 D HA 0.180 4.818 4.640 -0.003 0.000 0.230 191 D C -1.677 174.512 176.300 -0.184 0.000 1.154 191 D CA -2.365 51.544 54.000 -0.152 0.000 0.859 191 D CB 1.384 42.110 40.800 -0.124 0.000 1.045 191 D HN -0.088 nan 8.370 nan 0.000 0.495 192 P HA -0.109 nan 4.420 nan 0.000 0.218 192 P C 0.833 178.014 177.300 -0.198 0.000 1.148 192 P CA 0.758 63.730 63.100 -0.213 0.000 0.822 192 P CB 0.381 31.966 31.700 -0.192 0.000 0.784 193 D N -0.678 119.622 120.400 -0.167 0.000 2.117 193 D HA -0.128 4.510 4.640 -0.003 0.000 0.197 193 D C 1.946 178.160 176.300 -0.142 0.000 0.987 193 D CA 1.663 55.574 54.000 -0.148 0.000 0.829 193 D CB -0.412 40.311 40.800 -0.127 0.000 0.961 193 D HN 0.084 nan 8.370 nan 0.000 0.460 194 A N 0.480 123.215 122.820 -0.141 0.000 1.929 194 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 194 A C 2.401 179.910 177.584 -0.125 0.000 1.176 194 A CA 0.527 52.487 52.037 -0.128 0.000 0.628 194 A CB -0.553 18.384 19.000 -0.105 0.000 0.816 194 A HN 0.166 nan 8.150 nan 0.000 0.444 195 L N -1.079 120.028 121.223 -0.192 0.000 2.093 195 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 195 L C 1.533 178.390 176.870 -0.021 0.000 1.085 195 L CA 0.859 55.547 54.840 -0.253 0.000 0.755 195 L CB -0.194 41.374 42.059 -0.818 0.000 0.904 195 L HN 0.307 nan 8.230 nan 0.000 0.435 196 L N -0.092 121.116 121.223 -0.026 0.000 2.741 196 L HA 0.055 4.393 4.340 -0.003 0.000 0.237 196 L C 2.053 178.923 176.870 0.001 0.000 1.178 196 L CA -0.070 54.812 54.840 0.070 0.000 0.973 196 L CB -0.055 42.005 42.059 0.002 0.000 1.255 196 L HN 0.136 nan 8.230 nan 0.000 0.498 197 K N -0.079 120.276 120.400 -0.074 0.000 2.296 197 K HA -0.106 4.212 4.320 -0.003 0.000 0.200 197 K C 0.774 177.249 176.600 -0.209 0.000 1.048 197 K CA 1.276 57.451 56.287 -0.186 0.000 0.966 197 K CB 0.064 32.390 32.500 -0.291 0.000 0.754 197 K HN 0.426 nan 8.250 nan 0.000 0.466 198 H N 0.100 119.212 119.070 0.071 0.000 2.529 198 H HA 0.187 4.741 4.556 -0.003 0.000 0.277 198 H C -0.332 175.065 175.328 0.116 0.000 1.004 198 H CA -0.498 55.599 56.048 0.082 0.000 1.167 198 H CB 0.726 30.535 29.762 0.079 0.000 1.445 198 H HN -0.143 nan 8.280 nan 0.000 0.554 199 V N 2.918 122.965 119.914 0.221 0.000 2.485 199 V HA -0.010 4.108 4.120 -0.003 0.000 0.287 199 V C 0.359 176.611 176.094 0.264 0.000 1.022 199 V CA 0.026 62.486 62.300 0.267 0.000 1.067 199 V CB 0.389 32.393 31.823 0.302 0.000 0.967 199 V HN 0.246 nan 8.190 nan 0.000 0.479 200 K N 3.653 124.198 120.400 0.241 0.000 2.159 200 K HA 0.335 4.653 4.320 -0.003 0.000 0.266 200 K C -0.108 176.623 176.600 0.218 0.000 0.975 200 K CA -0.619 55.785 56.287 0.196 0.000 0.865 200 K CB 1.456 34.020 32.500 0.107 0.000 1.087 200 K HN 0.798 nan 8.250 nan 0.000 0.446 201 H N 3.570 122.633 119.070 -0.011 0.000 2.878 201 H HA 0.065 4.619 4.556 -0.003 0.000 0.290 201 H C 0.885 176.040 175.328 -0.289 0.000 1.065 201 H CA -0.166 55.651 56.048 -0.386 0.000 1.477 201 H CB 0.582 29.919 29.762 -0.709 0.000 1.484 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 M N 4.484 123.969 119.600 -0.191 0.000 2.159 202 M HA -0.134 4.344 4.480 -0.003 0.000 0.263 202 M C 1.164 177.234 176.300 -0.383 0.000 1.063 202 M CA 0.971 56.127 55.300 -0.239 0.000 1.110 202 M CB 0.115 32.604 32.600 -0.185 0.000 1.374 202 M HN 0.749 nan 8.290 nan 0.000 0.411 203 L N 0.870 121.692 121.223 -0.668 0.000 3.634 203 L HA -0.280 4.058 4.340 -0.003 0.000 0.423 203 L C -0.161 176.519 176.870 -0.316 0.000 1.253 203 L CA -0.015 54.453 54.840 -0.619 0.000 0.885 203 L CB -1.580 40.134 42.059 -0.575 0.000 1.789 203 L HN 0.362 nan 8.230 nan 0.000 0.904 204 L N -1.829 119.246 121.223 -0.247 0.000 2.876 204 L HA 0.495 4.833 4.340 -0.003 0.000 0.227 204 L C 0.854 177.647 176.870 -0.129 0.000 2.036 204 L CA -1.009 53.730 54.840 -0.168 0.000 2.532 204 L CB 0.239 42.204 42.059 -0.156 0.000 2.567 204 L HN -0.021 nan 8.230 nan 0.000 0.601 205 L N -0.667 120.497 121.223 -0.098 0.000 2.777 205 L HA 0.294 4.632 4.340 -0.003 0.000 0.195 205 L C -0.158 176.691 176.870 -0.035 0.000 1.190 205 L CA -0.085 54.725 54.840 -0.050 0.000 0.933 205 L CB 0.310 42.361 42.059 -0.013 0.000 1.758 205 L HN 0.462 nan 8.230 nan 0.000 0.515 206 T N 0.127 114.712 114.554 0.053 0.000 3.504 206 T HA 0.193 4.541 4.350 -0.003 0.000 0.286 206 T C -0.183 174.717 174.700 0.334 0.000 1.530 206 T CA -0.446 61.749 62.100 0.158 0.000 1.652 206 T CB -0.389 68.553 68.868 0.123 0.000 0.895 206 T HN 0.278 nan 8.240 nan 0.000 0.674 207 N N 2.072 121.007 118.700 0.391 0.000 3.103 207 N HA 0.072 4.810 4.740 -0.003 0.000 0.305 207 N C 1.398 177.102 175.510 0.323 0.000 1.232 207 N CA 0.035 53.314 53.050 0.381 0.000 1.190 207 N CB 0.556 39.260 38.487 0.362 0.000 1.461 207 N HN 0.408 nan 8.380 nan 0.000 0.538 208 T N -0.123 114.506 114.554 0.125 0.000 2.652 208 T HA -0.147 4.201 4.350 -0.003 0.000 0.267 208 T C 1.552 176.041 174.700 -0.351 0.000 1.039 208 T CA 1.174 63.009 62.100 -0.441 0.000 1.153 208 T CB -0.318 68.091 68.868 -0.765 0.000 0.863 208 T HN 0.311 nan 8.240 nan 0.000 0.428 209 F N 1.649 121.586 119.950 -0.021 0.000 2.043 209 F HA -0.073 4.451 4.527 -0.003 0.000 0.297 209 F C 2.818 178.592 175.800 -0.043 0.000 1.118 209 F CA 1.564 59.613 58.000 0.082 0.000 1.202 209 F CB -1.104 37.997 39.000 0.169 0.000 0.965 209 F HN 0.266 nan 8.300 nan 0.000 0.482 210 G N -1.197 107.709 108.800 0.176 0.000 2.470 210 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.220 210 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.220 210 G C 1.748 176.242 174.900 -0.676 0.000 1.121 210 G CA 0.767 45.841 45.100 -0.043 0.000 0.766 210 G HN 0.512 nan 8.290 nan 0.000 0.553 211 A N 0.650 123.111 122.820 -0.598 0.000 1.898 211 A HA 0.190 4.508 4.320 -0.003 0.000 0.214 211 A C 2.342 179.690 177.584 -0.394 0.000 1.183 211 A CA 0.902 52.506 52.037 -0.721 0.000 0.622 211 A CB -0.250 18.317 19.000 -0.722 0.000 0.824 211 A HN 0.330 nan 8.150 nan 0.000 0.444 212 I N 0.248 120.627 120.570 -0.318 0.000 2.179 212 I HA -0.267 3.902 4.170 -0.003 0.000 0.242 212 I C 2.170 178.250 176.117 -0.061 0.000 1.088 212 I CA 1.150 62.356 61.300 -0.157 0.000 1.357 212 I CB -0.432 37.490 38.000 -0.131 0.000 1.051 212 I HN 0.311 nan 8.210 nan 0.000 0.409 213 N N 0.296 118.965 118.700 -0.052 0.000 2.104 213 N HA -0.264 4.474 4.740 -0.003 0.000 0.190 213 N C 1.846 177.337 175.510 -0.032 0.000 1.024 213 N CA 1.554 54.596 53.050 -0.013 0.000 0.853 213 N CB -0.529 37.968 38.487 0.016 0.000 1.008 213 N HN 0.423 nan 8.380 nan 0.000 0.424 214 Y N 1.943 122.094 120.300 -0.248 0.000 2.128 214 Y HA -0.206 4.342 4.550 -0.003 0.000 0.284 214 Y C 2.327 178.160 175.900 -0.111 0.000 1.154 214 Y CA 1.368 59.332 58.100 -0.226 0.000 1.149 214 Y CB -0.417 37.765 38.460 -0.463 0.000 0.976 214 Y HN -0.209 nan 8.280 nan 0.000 0.505 215 V N 0.612 120.530 119.914 0.006 0.000 2.295 215 V HA -0.355 3.763 4.120 -0.003 0.000 0.246 215 V C 2.700 178.812 176.094 0.031 0.000 1.049 215 V CA 1.908 64.188 62.300 -0.032 0.000 1.024 215 V CB -1.586 30.256 31.823 0.032 0.000 0.648 215 V HN 0.607 nan 8.190 nan 0.000 0.447 216 A N 0.497 123.377 122.820 0.101 0.000 1.902 216 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 216 A C 2.380 180.018 177.584 0.090 0.000 1.181 216 A CA 2.660 54.797 52.037 0.166 0.000 0.623 216 A CB -0.761 18.283 19.000 0.074 0.000 0.818 216 A HN 0.645 nan 8.150 nan 0.000 0.443 217 T N -3.820 110.721 114.554 -0.021 0.000 3.040 217 T HA 0.133 4.481 4.350 -0.003 0.000 0.252 217 T C 1.376 176.005 174.700 -0.118 0.000 1.064 217 T CA 0.831 62.901 62.100 -0.050 0.000 1.110 217 T CB 0.180 69.019 68.868 -0.048 0.000 0.921 217 T HN 0.350 nan 8.240 nan 0.000 0.480 218 E N 1.159 121.188 120.200 -0.285 0.000 2.290 218 E HA 0.156 4.504 4.350 -0.003 0.000 0.197 218 E C 2.386 178.818 176.600 -0.279 0.000 0.948 218 E CA 0.826 56.984 56.400 -0.403 0.000 0.895 218 E CB 0.434 29.556 29.700 -0.964 0.000 0.865 218 E HN 0.528 nan 8.360 nan 0.000 0.486 219 V N -2.061 117.700 119.914 -0.255 0.000 3.085 219 V HA 0.215 4.333 4.120 -0.003 0.000 0.245 219 V C 0.745 176.824 176.094 -0.024 0.000 1.114 219 V CA 0.167 62.361 62.300 -0.176 0.000 1.108 219 V CB -0.395 31.257 31.823 -0.286 0.000 0.798 219 V HN -0.102 nan 8.190 nan 0.000 0.471 220 F N 3.653 123.659 119.950 0.093 0.000 2.679 220 F HA 0.580 5.106 4.527 -0.002 0.000 0.351 220 F C 0.776 176.586 175.800 0.016 0.000 1.279 220 F CA -0.090 57.958 58.000 0.081 0.000 1.227 220 F CB -0.642 38.368 39.000 0.017 0.000 1.623 220 F HN 0.139 nan 8.300 nan 0.000 0.666 221 R N 0.883 121.493 120.500 0.183 0.000 2.584 221 R HA 0.106 4.444 4.340 -0.003 0.000 0.276 221 R C 0.941 177.291 176.300 0.084 0.000 1.046 221 R CA -0.668 55.492 56.100 0.099 0.000 0.906 221 R CB 1.841 32.179 30.300 0.064 0.000 1.215 221 R HN 0.403 nan 8.270 nan 0.000 0.449 222 E N 1.596 121.823 120.200 0.045 0.000 2.267 222 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 222 E C 0.102 176.734 176.600 0.053 0.000 0.998 222 E CA 1.493 57.912 56.400 0.031 0.000 0.830 222 E CB 0.340 30.047 29.700 0.012 0.000 0.751 222 E HN 0.509 nan 8.360 nan 0.000 0.491 223 E N -0.628 119.607 120.200 0.059 0.000 2.494 223 E HA -0.036 4.312 4.350 -0.003 0.000 0.193 223 E C 0.343 176.995 176.600 0.087 0.000 1.074 223 E CA 0.096 56.533 56.400 0.062 0.000 0.867 223 E CB 0.372 30.100 29.700 0.047 0.000 0.924 223 E HN 0.183 nan 8.360 nan 0.000 0.502 224 L N -1.513 119.785 121.223 0.126 0.000 3.386 224 L HA 0.341 4.679 4.340 -0.003 0.000 0.307 224 L C 1.074 178.115 176.870 0.284 0.000 1.235 224 L CA 0.187 55.135 54.840 0.180 0.000 1.056 224 L CB 1.452 43.615 42.059 0.173 0.000 1.453 224 L HN 0.142 nan 8.230 nan 0.000 0.615 225 G N -0.496 108.432 108.800 0.214 0.000 2.179 225 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.220 225 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.220 225 G C 0.502 175.435 174.900 0.055 0.000 0.990 225 G CA -0.123 45.102 45.100 0.210 0.000 0.646 225 G HN 0.526 nan 8.290 nan 0.000 0.517 226 A N 0.440 123.223 122.820 -0.062 0.000 2.477 226 A HA 0.668 4.987 4.320 -0.003 0.000 0.246 226 A C 0.688 178.149 177.584 -0.205 0.000 1.078 226 A CA 0.333 52.130 52.037 -0.401 0.000 0.770 226 A CB 0.169 19.024 19.000 -0.241 0.000 1.011 226 A HN 0.529 nan 8.150 nan 0.000 0.494 227 R N 3.616 123.969 120.500 -0.246 0.000 2.229 227 R HA 0.315 4.653 4.340 -0.003 0.000 0.332 227 R C -1.901 174.319 176.300 -0.135 0.000 0.989 227 R CA -1.726 54.288 56.100 -0.144 0.000 0.842 227 R CB 1.225 31.448 30.300 -0.129 0.000 1.119 227 R HN 0.554 nan 8.270 nan 0.000 0.456 228 P HA -0.220 nan 4.420 nan 0.000 0.220 228 P C 0.209 177.451 177.300 -0.096 0.000 1.148 228 P CA 1.287 64.332 63.100 -0.090 0.000 0.803 228 P CB 0.222 31.885 31.700 -0.063 0.000 0.782 229 D N 0.111 120.459 120.400 -0.088 0.000 2.224 229 D HA -0.046 4.593 4.640 -0.003 0.000 0.205 229 D C 0.890 177.127 176.300 -0.105 0.000 0.965 229 D CA 0.199 54.149 54.000 -0.083 0.000 0.852 229 D CB -0.423 40.337 40.800 -0.066 0.000 0.947 229 D HN 0.066 nan 8.370 nan 0.000 0.494 230 A N 1.123 123.864 122.820 -0.132 0.000 2.386 230 A HA 0.326 4.644 4.320 -0.003 0.000 0.248 230 A C 0.449 177.928 177.584 -0.175 0.000 1.082 230 A CA -0.055 51.886 52.037 -0.161 0.000 0.789 230 A CB 0.603 19.484 19.000 -0.197 0.000 1.025 230 A HN 0.171 nan 8.150 nan 0.000 0.490 231 T N 1.312 115.760 114.554 -0.176 0.000 2.832 231 T HA 0.336 4.684 4.350 -0.003 0.000 0.296 231 T C -0.038 174.545 174.700 -0.196 0.000 0.968 231 T CA -0.396 61.600 62.100 -0.174 0.000 1.107 231 T CB -0.181 68.609 68.868 -0.130 0.000 0.916 231 T HN 0.538 nan 8.240 nan 0.000 0.517 232 K N 3.514 123.757 120.400 -0.262 0.000 2.276 232 K HA 0.557 4.875 4.320 -0.003 0.000 0.283 232 K C -0.869 175.657 176.600 -0.124 0.000 1.044 232 K CA -0.749 55.332 56.287 -0.343 0.000 0.944 232 K CB 1.442 33.372 32.500 -0.951 0.000 1.012 232 K HN 0.402 nan 8.250 nan 0.000 0.472 233 V N 3.998 123.972 119.914 0.099 0.000 2.709 233 V HA 0.336 4.455 4.120 -0.003 0.000 0.308 233 V C -1.241 175.023 176.094 0.284 0.000 1.062 233 V CA -1.024 61.383 62.300 0.179 0.000 0.901 233 V CB 1.817 33.745 31.823 0.176 0.000 1.003 233 V HN 0.513 nan 8.190 nan 0.000 0.425 234 L N 5.687 127.069 121.223 0.266 0.000 2.372 234 L HA 0.677 5.015 4.340 -0.003 0.000 0.274 234 L C -0.920 176.104 176.870 0.255 0.000 0.988 234 L CA -0.165 54.818 54.840 0.238 0.000 0.833 234 L CB 1.316 43.508 42.059 0.221 0.000 1.236 234 L HN 0.560 nan 8.230 nan 0.000 0.410 235 I N 6.340 127.030 120.570 0.200 0.000 2.297 235 I HA 0.356 4.524 4.170 -0.003 0.000 0.291 235 I C -0.161 176.132 176.117 0.293 0.000 1.033 235 I CA 0.185 61.650 61.300 0.275 0.000 1.253 235 I CB 0.802 38.967 38.000 0.274 0.000 1.396 235 I HN 0.436 nan 8.210 nan 0.000 0.476 236 I N 7.653 128.371 120.570 0.247 0.000 2.342 236 I HA 0.377 4.545 4.170 -0.003 0.000 0.291 236 I C -0.308 175.952 176.117 0.238 0.000 1.010 236 I CA -0.346 61.080 61.300 0.210 0.000 1.308 236 I CB 0.678 38.717 38.000 0.064 0.000 1.400 236 I HN 0.317 nan 8.210 nan 0.000 0.488 237 I N 5.397 126.158 120.570 0.318 0.000 2.389 237 I HA 0.446 4.614 4.170 -0.003 0.000 0.288 237 I C -0.046 176.255 176.117 0.308 0.000 0.999 237 I CA -0.179 61.274 61.300 0.254 0.000 1.129 237 I CB 1.971 40.115 38.000 0.240 0.000 1.288 237 I HN 0.532 nan 8.210 nan 0.000 0.444 238 T N 2.837 117.538 114.554 0.244 0.000 2.883 238 T HA 0.290 4.638 4.350 -0.003 0.000 0.301 238 T C -0.517 174.410 174.700 0.378 0.000 1.158 238 T CA -0.499 61.787 62.100 0.310 0.000 1.007 238 T CB 1.593 70.685 68.868 0.373 0.000 1.186 238 T HN 0.782 nan 8.240 nan 0.000 0.499 239 D N 0.785 121.435 120.400 0.416 0.000 2.500 239 D HA 0.277 4.915 4.640 -0.003 0.000 0.217 239 D C 0.588 177.084 176.300 0.327 0.000 1.159 239 D CA -0.178 54.108 54.000 0.477 0.000 0.828 239 D CB 0.458 41.574 40.800 0.526 0.000 1.039 239 D HN 0.692 nan 8.370 nan 0.000 0.512 240 G N -0.133 108.790 108.800 0.205 0.000 2.672 240 G HA2 0.431 4.389 3.960 -0.003 0.000 0.292 240 G HA3 0.431 4.389 3.960 -0.003 0.000 0.292 240 G C -0.938 174.005 174.900 0.071 0.000 1.375 240 G CA -0.739 44.263 45.100 -0.163 0.000 0.890 240 G HN -0.010 nan 8.290 nan 0.000 0.476 241 E N 0.049 120.210 120.200 -0.063 0.000 2.383 241 E HA 0.415 4.763 4.350 -0.003 0.000 0.264 241 E C 0.740 177.455 176.600 0.191 0.000 1.050 241 E CA -0.160 56.352 56.400 0.187 0.000 0.896 241 E CB 1.298 31.072 29.700 0.123 0.000 0.982 241 E HN 0.654 nan 8.360 nan 0.000 0.424 242 A N 1.832 124.827 122.820 0.292 0.000 2.561 242 A HA -0.020 4.298 4.320 -0.003 0.000 0.234 242 A C 1.158 178.891 177.584 0.247 0.000 1.055 242 A CA 0.533 52.744 52.037 0.290 0.000 0.756 242 A CB 0.017 19.295 19.000 0.463 0.000 0.986 242 A HN 0.775 nan 8.150 nan 0.000 0.505 243 T N -1.466 113.218 114.554 0.217 0.000 3.044 243 T HA 0.179 4.527 4.350 -0.003 0.000 0.250 243 T C 0.300 175.097 174.700 0.161 0.000 1.081 243 T CA 0.597 62.788 62.100 0.150 0.000 1.040 243 T CB -0.289 68.639 68.868 0.100 0.000 0.962 243 T HN 0.805 nan 8.240 nan 0.000 0.506 244 D N 1.607 122.150 120.400 0.237 0.000 2.666 244 D HA 0.658 5.296 4.640 -0.003 0.000 0.252 244 D C -0.180 176.220 176.300 0.166 0.000 1.143 244 D CA -0.678 53.436 54.000 0.189 0.000 1.096 244 D CB 1.224 42.147 40.800 0.204 0.000 1.260 244 D HN 0.330 nan 8.370 nan 0.000 0.633 245 S N -3.156 112.488 115.700 -0.094 0.000 2.776 245 S HA 0.886 5.354 4.470 -0.003 0.000 0.292 245 S C 0.283 174.386 174.600 -0.829 0.000 1.187 245 S CA -0.233 57.606 58.200 -0.603 0.000 0.834 245 S CB 1.500 64.507 63.200 -0.322 0.000 1.199 245 S HN 1.513 nan 8.310 nan 0.000 0.514 246 G N 0.736 108.940 108.800 -0.995 0.000 2.236 246 G HA2 0.149 4.107 3.960 -0.003 0.000 0.231 246 G HA3 0.149 4.107 3.960 -0.003 0.000 0.231 246 G C -1.727 172.904 174.900 -0.450 0.000 1.334 246 G CA -0.293 44.484 45.100 -0.540 0.000 1.137 246 G HN 1.501 nan 8.290 nan 0.000 0.482 247 N N -0.796 117.897 118.700 -0.011 0.000 2.571 247 N HA 0.607 5.345 4.740 -0.003 0.000 0.273 247 N C 0.312 176.030 175.510 0.346 0.000 1.340 247 N CA -0.381 52.808 53.050 0.232 0.000 0.789 247 N CB 2.359 40.899 38.487 0.089 0.000 1.514 247 N HN 1.217 nan 8.380 nan 0.000 0.499 248 I N -3.224 117.501 120.570 0.258 0.000 3.856 248 I HA 0.350 4.518 4.170 -0.003 0.000 0.330 248 I C -0.020 176.137 176.117 0.067 0.000 1.546 248 I CA -0.423 60.969 61.300 0.153 0.000 1.132 248 I CB 0.188 38.249 38.000 0.101 0.000 1.157 248 I HN 0.195 nan 8.210 nan 0.000 0.440 249 D N 2.907 123.341 120.400 0.057 0.000 2.203 249 D HA -0.212 4.426 4.640 -0.003 0.000 0.199 249 D C 2.252 178.554 176.300 0.004 0.000 0.997 249 D CA 1.865 55.876 54.000 0.018 0.000 0.863 249 D CB 0.126 40.935 40.800 0.015 0.000 0.928 249 D HN 0.605 nan 8.370 nan 0.000 0.458 250 A N -0.012 122.818 122.820 0.016 0.000 2.216 250 A HA 0.174 4.492 4.320 -0.003 0.000 0.214 250 A C 1.717 179.297 177.584 -0.006 0.000 1.160 250 A CA 1.342 53.381 52.037 0.005 0.000 0.725 250 A CB -0.032 18.977 19.000 0.015 0.000 0.784 250 A HN 0.185 nan 8.150 nan 0.000 0.472 251 A N -1.133 121.682 122.820 -0.008 0.000 2.631 251 A HA 0.392 4.710 4.320 -0.003 0.000 0.294 251 A C 1.219 178.767 177.584 -0.059 0.000 1.156 251 A CA -0.289 51.735 52.037 -0.023 0.000 0.963 251 A CB 0.091 19.097 19.000 0.010 0.000 1.202 251 A HN 0.143 nan 8.150 nan 0.000 0.523 252 K N 1.045 121.405 120.400 -0.067 0.000 2.296 252 K HA -0.069 4.249 4.320 -0.003 0.000 0.200 252 K C 0.740 177.271 176.600 -0.115 0.000 1.048 252 K CA 1.245 57.479 56.287 -0.088 0.000 0.966 252 K CB -0.038 32.419 32.500 -0.072 0.000 0.754 252 K HN 0.727 nan 8.250 nan 0.000 0.466 253 D N 0.390 120.716 120.400 -0.123 0.000 2.363 253 D HA -0.066 4.572 4.640 -0.003 0.000 0.226 253 D C 0.573 176.751 176.300 -0.204 0.000 1.020 253 D CA 0.148 54.056 54.000 -0.154 0.000 0.892 253 D CB -0.207 40.499 40.800 -0.157 0.000 0.900 253 D HN 0.132 nan 8.370 nan 0.000 0.531 254 I N 1.007 121.461 120.570 -0.195 0.000 2.354 254 I HA 0.239 4.407 4.170 -0.003 0.000 0.292 254 I C 0.290 176.320 176.117 -0.145 0.000 0.989 254 I CA -1.037 60.141 61.300 -0.204 0.000 1.188 254 I CB 1.940 39.846 38.000 -0.156 0.000 1.342 254 I HN -0.292 nan 8.210 nan 0.000 0.457 255 I N 6.766 127.265 120.570 -0.119 0.000 2.471 255 I HA 0.180 4.348 4.170 -0.003 0.000 0.286 255 I C 0.221 176.300 176.117 -0.063 0.000 1.079 255 I CA 0.126 61.349 61.300 -0.129 0.000 1.398 255 I CB 0.116 38.102 38.000 -0.024 0.000 1.403 255 I HN 0.479 nan 8.210 nan 0.000 0.530 256 R N 6.056 126.440 120.500 -0.194 0.000 2.439 256 R HA 0.506 4.845 4.340 -0.003 0.000 0.310 256 R C -1.519 174.734 176.300 -0.078 0.000 0.955 256 R CA -0.751 55.315 56.100 -0.056 0.000 0.853 256 R CB 1.518 31.787 30.300 -0.053 0.000 1.171 256 R HN 0.393 nan 8.270 nan 0.000 0.449 257 Y N 2.331 122.744 120.300 0.188 0.000 2.387 257 Y HA 0.514 5.062 4.550 -0.003 0.000 0.336 257 Y C 0.094 176.078 175.900 0.141 0.000 1.067 257 Y CA -0.932 57.298 58.100 0.217 0.000 1.114 257 Y CB 1.645 40.234 38.460 0.215 0.000 1.208 257 Y HN 0.447 nan 8.280 nan 0.000 0.458 258 I N 4.164 124.885 120.570 0.252 0.000 2.466 258 I HA 0.495 4.663 4.170 -0.003 0.000 0.289 258 I C -1.498 174.665 176.117 0.077 0.000 1.026 258 I CA -0.603 60.782 61.300 0.142 0.000 1.078 258 I CB 0.907 38.966 38.000 0.097 0.000 1.249 258 I HN 0.537 nan 8.210 nan 0.000 0.429 259 I N 7.733 128.330 120.570 0.045 0.000 2.371 259 I HA 0.393 4.562 4.170 -0.003 0.000 0.282 259 I C 0.565 176.617 176.117 -0.109 0.000 1.031 259 I CA -0.413 60.862 61.300 -0.041 0.000 1.180 259 I CB 1.325 39.286 38.000 -0.065 0.000 1.336 259 I HN 0.651 nan 8.210 nan 0.000 0.467 260 G N 7.586 116.235 108.800 -0.251 0.000 2.320 260 G HA2 0.667 4.625 3.960 -0.003 0.000 0.300 260 G HA3 0.667 4.625 3.960 -0.003 0.000 0.300 260 G C -0.467 174.355 174.900 -0.130 0.000 1.126 260 G CA -0.328 44.501 45.100 -0.451 0.000 0.896 260 G HN 0.513 nan 8.290 nan 0.000 0.436 261 I N 2.387 122.995 120.570 0.062 0.000 2.404 261 I HA 0.651 4.819 4.170 -0.003 0.000 0.293 261 I C 0.944 177.014 176.117 -0.078 0.000 0.992 261 I CA 0.032 61.210 61.300 -0.203 0.000 1.149 261 I CB 1.655 39.209 38.000 -0.743 0.000 1.315 261 I HN 0.892 nan 8.210 nan 0.000 0.446 262 G N 5.307 114.046 108.800 -0.101 0.000 2.545 262 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.240 262 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.240 262 G C 0.423 175.338 174.900 0.024 0.000 1.172 262 G CA 0.250 45.330 45.100 -0.034 0.000 0.949 262 G HN 0.606 nan 8.290 nan 0.000 0.574 263 K N 0.088 120.450 120.400 -0.064 0.000 2.305 263 K HA 0.255 4.573 4.320 -0.003 0.000 0.199 263 K C 2.090 178.551 176.600 -0.230 0.000 1.047 263 K CA 1.780 57.970 56.287 -0.161 0.000 0.976 263 K CB -0.340 32.014 32.500 -0.243 0.000 0.765 263 K HN 0.671 nan 8.250 nan 0.000 0.474 264 H N -2.018 116.955 119.070 -0.161 0.000 2.535 264 H HA 0.097 4.651 4.556 -0.003 0.000 0.273 264 H C -0.162 174.878 175.328 -0.479 0.000 0.983 264 H CA 0.598 56.424 56.048 -0.370 0.000 1.238 264 H CB 0.225 29.653 29.762 -0.556 0.000 1.412 264 H HN 0.027 nan 8.280 nan 0.000 0.562 265 F N 1.084 121.111 119.950 0.128 0.000 2.963 265 F HA 0.164 4.689 4.527 -0.003 0.000 0.321 265 F C 1.129 176.962 175.800 0.055 0.000 1.234 265 F CA -0.423 57.633 58.000 0.093 0.000 1.296 265 F CB 0.321 39.372 39.000 0.084 0.000 0.981 265 F HN 0.248 nan 8.300 nan 0.000 0.507 266 Q N -0.787 119.100 119.800 0.144 0.000 2.319 266 Q HA 0.131 4.469 4.340 -0.003 0.000 0.209 266 Q C 0.458 176.509 176.000 0.085 0.000 0.884 266 Q CA 0.198 56.060 55.803 0.098 0.000 0.938 266 Q CB 0.043 28.812 28.738 0.051 0.000 1.098 266 Q HN 0.326 nan 8.270 nan 0.000 0.517 267 T N -2.400 112.212 114.554 0.095 0.000 2.934 267 T HA 0.325 4.673 4.350 -0.003 0.000 0.283 267 T C 0.749 175.508 174.700 0.098 0.000 1.005 267 T CA -0.900 61.248 62.100 0.080 0.000 1.041 267 T CB 2.088 70.995 68.868 0.066 0.000 1.042 267 T HN -0.060 nan 8.240 nan 0.000 0.505 268 K N 0.466 120.909 120.400 0.072 0.000 2.026 268 K HA -0.156 4.163 4.320 -0.003 0.000 0.208 268 K C 2.133 178.767 176.600 0.056 0.000 1.048 268 K CA 1.635 57.961 56.287 0.064 0.000 0.929 268 K CB -0.256 32.269 32.500 0.041 0.000 0.713 268 K HN 0.871 nan 8.250 nan 0.000 0.439 269 E N 0.609 120.839 120.200 0.049 0.000 2.130 269 E HA -0.198 4.150 4.350 -0.003 0.000 0.196 269 E C 1.835 178.485 176.600 0.082 0.000 0.998 269 E CA 1.798 58.223 56.400 0.042 0.000 0.806 269 E CB 0.098 29.822 29.700 0.040 0.000 0.738 269 E HN 0.327 nan 8.360 nan 0.000 0.459 270 S N -0.093 115.691 115.700 0.140 0.000 2.377 270 S HA -0.142 4.326 4.470 -0.003 0.000 0.223 270 S C 1.921 176.767 174.600 0.410 0.000 1.030 270 S CA 0.720 59.071 58.200 0.251 0.000 0.970 270 S CB -0.248 63.084 63.200 0.221 0.000 0.830 270 S HN 0.277 nan 8.310 nan 0.000 0.473 271 Q N 0.939 120.924 119.800 0.310 0.000 2.167 271 Q HA -0.040 4.298 4.340 -0.003 0.000 0.202 271 Q C 2.083 178.152 176.000 0.114 0.000 0.970 271 Q CA 1.403 57.329 55.803 0.204 0.000 0.855 271 Q CB -0.253 28.579 28.738 0.157 0.000 0.911 271 Q HN 0.652 nan 8.270 nan 0.000 0.438 272 E N 0.214 120.394 120.200 -0.034 0.000 2.333 272 E HA -0.131 4.217 4.350 -0.003 0.000 0.198 272 E C 1.537 177.979 176.600 -0.262 0.000 1.007 272 E CA 1.088 57.247 56.400 -0.401 0.000 0.845 272 E CB -0.041 29.514 29.700 -0.242 0.000 0.766 272 E HN 0.098 nan 8.360 nan 0.000 0.507 273 T N -0.763 113.807 114.554 0.027 0.000 3.081 273 T HA 0.128 4.476 4.350 -0.003 0.000 0.255 273 T C 1.164 175.971 174.700 0.179 0.000 1.113 273 T CA 0.220 62.382 62.100 0.104 0.000 1.082 273 T CB 0.020 69.006 68.868 0.197 0.000 0.939 273 T HN 0.151 nan 8.240 nan 0.000 0.506 274 L N -0.533 120.842 121.223 0.254 0.000 2.509 274 L HA 0.174 4.513 4.340 -0.003 0.000 0.222 274 L C 2.175 179.214 176.870 0.282 0.000 1.123 274 L CA 0.424 55.479 54.840 0.360 0.000 0.856 274 L CB -0.388 41.773 42.059 0.169 0.000 0.985 274 L HN 0.405 nan 8.230 nan 0.000 0.456 275 H N 1.411 120.481 119.070 0.000 0.000 2.387 275 H HA -0.184 4.370 4.556 -0.003 0.000 0.299 275 H C 1.891 177.151 175.328 -0.114 0.000 1.099 275 H CA 1.538 57.566 56.048 -0.032 0.000 1.315 275 H CB 0.115 29.863 29.762 -0.024 0.000 1.380 275 H HN 0.423 nan 8.280 nan 0.000 0.513 276 K N 0.509 120.832 120.400 -0.128 0.000 2.442 276 K HA -0.078 4.240 4.320 -0.003 0.000 0.198 276 K C 1.033 177.386 176.600 -0.410 0.000 1.042 276 K CA 1.222 57.330 56.287 -0.298 0.000 0.958 276 K CB -0.051 32.224 32.500 -0.376 0.000 0.766 276 K HN 0.159 nan 8.250 nan 0.000 0.474 277 F N 1.676 121.567 119.950 -0.098 0.000 2.446 277 F HA 0.280 4.805 4.527 -0.003 0.000 0.292 277 F C 1.510 177.233 175.800 -0.128 0.000 1.096 277 F CA -0.275 57.626 58.000 -0.165 0.000 1.438 277 F CB -0.311 38.576 39.000 -0.188 0.000 1.107 277 F HN 0.018 nan 8.300 nan 0.000 0.546 278 A N -0.066 122.790 122.820 0.060 0.000 2.272 278 A HA 0.522 4.840 4.320 -0.003 0.000 0.275 278 A C 0.567 178.030 177.584 -0.201 0.000 1.096 278 A CA -0.432 51.578 52.037 -0.045 0.000 0.822 278 A CB -0.050 18.950 19.000 0.002 0.000 1.088 278 A HN 0.094 nan 8.150 nan 0.000 0.495 279 S N 0.274 115.706 115.700 -0.446 0.000 2.585 279 S HA 0.196 4.664 4.470 -0.003 0.000 0.273 279 S C 0.181 174.410 174.600 -0.618 0.000 1.339 279 S CA -0.295 57.479 58.200 -0.710 0.000 1.028 279 S CB 0.378 62.780 63.200 -1.330 0.000 0.906 279 S HN 0.533 nan 8.310 nan 0.000 0.528 280 K N 2.473 122.620 120.400 -0.422 0.000 2.218 280 K HA 0.300 4.619 4.320 -0.003 0.000 0.276 280 K C -2.311 174.204 176.600 -0.142 0.000 1.022 280 K CA -1.452 54.711 56.287 -0.208 0.000 0.946 280 K CB 0.267 32.692 32.500 -0.126 0.000 1.000 280 K HN 0.388 nan 8.250 nan 0.000 0.468 281 P HA 0.129 nan 4.420 nan 0.000 0.290 281 P C -0.122 177.251 177.300 0.122 0.000 1.276 281 P CA -0.274 62.869 63.100 0.071 0.000 0.808 281 P CB 1.568 33.312 31.700 0.075 0.000 0.966 282 A N 3.395 126.204 122.820 -0.017 0.000 1.948 282 A HA -0.220 4.099 4.320 -0.003 0.000 0.220 282 A C 2.142 179.634 177.584 -0.153 0.000 1.177 282 A CA 2.393 54.330 52.037 -0.167 0.000 0.636 282 A CB -1.657 17.024 19.000 -0.531 0.000 0.815 282 A HN 0.671 nan 8.150 nan 0.000 0.449 283 S N -0.659 114.990 115.700 -0.085 0.000 2.440 283 S HA -0.177 4.291 4.470 -0.003 0.000 0.240 283 S C 1.389 175.967 174.600 -0.038 0.000 1.014 283 S CA 1.691 59.862 58.200 -0.048 0.000 0.980 283 S CB -0.150 63.050 63.200 0.001 0.000 0.775 283 S HN 0.630 nan 8.310 nan 0.000 0.499 284 E N -0.752 119.430 120.200 -0.030 0.000 2.583 284 E HA 0.386 4.734 4.350 -0.003 0.000 0.213 284 E C 0.323 176.700 176.600 -0.371 0.000 0.989 284 E CA -0.165 56.138 56.400 -0.162 0.000 0.991 284 E CB 0.091 29.673 29.700 -0.196 0.000 1.040 284 E HN 0.574 nan 8.360 nan 0.000 0.481 285 F N -1.094 118.816 119.950 -0.066 0.000 2.834 285 F HA 0.304 4.830 4.527 -0.003 0.000 0.332 285 F C 0.143 175.932 175.800 -0.017 0.000 1.056 285 F CA -0.273 57.669 58.000 -0.097 0.000 1.178 285 F CB 1.149 39.982 39.000 -0.279 0.000 1.037 285 F HN -0.203 nan 8.300 nan 0.000 0.580 286 V N 1.324 121.280 119.914 0.069 0.000 2.427 286 V HA 0.356 4.474 4.120 -0.003 0.000 0.286 286 V C -0.431 175.669 176.094 0.011 0.000 1.034 286 V CA -0.701 61.606 62.300 0.012 0.000 0.893 286 V CB 1.552 33.302 31.823 -0.120 0.000 0.982 286 V HN -0.051 nan 8.190 nan 0.000 0.452 287 K N 4.782 125.191 120.400 0.015 0.000 2.450 287 K HA 0.551 4.869 4.320 -0.003 0.000 0.257 287 K C -1.110 175.454 176.600 -0.060 0.000 0.953 287 K CA -0.376 55.907 56.287 -0.007 0.000 0.844 287 K CB 0.936 33.447 32.500 0.017 0.000 1.103 287 K HN 0.459 nan 8.250 nan 0.000 0.429 288 I N 5.875 126.415 120.570 -0.051 0.000 2.307 288 I HA 0.249 4.417 4.170 -0.003 0.000 0.289 288 I C -0.672 175.416 176.117 -0.049 0.000 1.021 288 I CA -0.856 60.406 61.300 -0.064 0.000 1.224 288 I CB 0.616 38.605 38.000 -0.018 0.000 1.376 288 I HN 0.457 nan 8.210 nan 0.000 0.470 289 L N 5.927 127.101 121.223 -0.081 0.000 2.322 289 L HA 0.346 4.684 4.340 -0.003 0.000 0.279 289 L C 1.151 177.974 176.870 -0.078 0.000 1.036 289 L CA 0.246 55.030 54.840 -0.093 0.000 0.807 289 L CB 1.260 43.220 42.059 -0.165 0.000 1.226 289 L HN 0.401 nan 8.230 nan 0.000 0.433 290 D N -0.373 119.996 120.400 -0.052 0.000 2.240 290 D HA 0.011 4.649 4.640 -0.003 0.000 0.206 290 D C 0.402 176.679 176.300 -0.037 0.000 0.963 290 D CA 0.772 54.759 54.000 -0.021 0.000 0.863 290 D CB 0.626 41.427 40.800 0.002 0.000 0.973 290 D HN 0.540 nan 8.370 nan 0.000 0.501 291 T N -2.466 112.052 114.554 -0.061 0.000 2.868 291 T HA 0.240 4.588 4.350 -0.003 0.000 0.306 291 T C 0.053 174.708 174.700 -0.074 0.000 1.224 291 T CA -0.651 61.439 62.100 -0.016 0.000 1.012 291 T CB 0.202 69.114 68.868 0.073 0.000 1.221 291 T HN -0.182 nan 8.240 nan 0.000 0.499 292 F N 0.924 120.877 119.950 0.004 0.000 2.546 292 F HA 0.146 4.671 4.527 -0.003 0.000 0.298 292 F C 2.171 177.963 175.800 -0.013 0.000 1.120 292 F CA 0.402 58.395 58.000 -0.012 0.000 1.456 292 F CB -0.202 38.794 39.000 -0.006 0.000 1.088 292 F HN 0.559 nan 8.300 nan 0.000 0.572 293 E N 0.450 120.740 120.200 0.150 0.000 2.274 293 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 293 E C 1.735 178.371 176.600 0.059 0.000 0.996 293 E CA 0.795 57.250 56.400 0.091 0.000 0.840 293 E CB -0.252 29.492 29.700 0.073 0.000 0.772 293 E HN 0.303 nan 8.360 nan 0.000 0.491 294 K N 0.021 120.437 120.400 0.027 0.000 2.486 294 K HA 0.065 4.383 4.320 -0.003 0.000 0.194 294 K C 1.651 178.257 176.600 0.011 0.000 1.033 294 K CA 0.200 56.493 56.287 0.010 0.000 1.004 294 K CB 0.099 32.587 32.500 -0.020 0.000 0.798 294 K HN 0.148 nan 8.250 nan 0.000 0.495 295 L N 1.107 122.328 121.223 -0.003 0.000 2.191 295 L HA -0.176 4.163 4.340 -0.003 0.000 0.212 295 L C 2.152 179.156 176.870 0.223 0.000 1.103 295 L CA 1.290 56.134 54.840 0.006 0.000 0.769 295 L CB -0.256 41.768 42.059 -0.058 0.000 0.908 295 L HN 0.131 nan 8.230 nan 0.000 0.438 296 K N -0.158 120.340 120.400 0.164 0.000 2.057 296 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 296 K C 1.653 178.372 176.600 0.199 0.000 1.049 296 K CA 1.505 57.905 56.287 0.188 0.000 0.931 296 K CB -0.115 32.455 32.500 0.116 0.000 0.714 296 K HN 0.270 nan 8.250 nan 0.000 0.440 297 D N 1.150 121.628 120.400 0.131 0.000 2.084 297 D HA -0.146 4.492 4.640 -0.003 0.000 0.196 297 D C 1.867 178.238 176.300 0.118 0.000 0.985 297 D CA 0.694 54.751 54.000 0.094 0.000 0.826 297 D CB -0.324 40.508 40.800 0.053 0.000 0.978 297 D HN 0.052 nan 8.370 nan 0.000 0.456 298 L N -0.098 121.215 121.223 0.150 0.000 2.081 298 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 298 L C 2.217 179.267 176.870 0.300 0.000 1.080 298 L CA 1.103 56.060 54.840 0.194 0.000 0.754 298 L CB -0.160 42.008 42.059 0.182 0.000 0.893 298 L HN -0.002 nan 8.230 nan 0.000 0.433 299 F N 0.428 120.501 119.950 0.206 0.000 2.234 299 F HA -0.174 4.351 4.527 -0.003 0.000 0.296 299 F C 2.669 178.480 175.800 0.018 0.000 1.089 299 F CA 1.728 59.782 58.000 0.089 0.000 1.343 299 F CB -0.484 38.530 39.000 0.024 0.000 1.040 299 F HN 0.166 nan 8.300 nan 0.000 0.498 300 T N -2.263 112.233 114.554 -0.097 0.000 2.857 300 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 300 T C 1.724 176.326 174.700 -0.163 0.000 1.048 300 T CA 1.337 63.318 62.100 -0.198 0.000 1.139 300 T CB -0.592 68.240 68.868 -0.060 0.000 0.874 300 T HN 0.423 nan 8.240 nan 0.000 0.455 301 E N 1.786 121.943 120.200 -0.072 0.000 1.997 301 E HA -0.110 4.238 4.350 -0.003 0.000 0.201 301 E C 2.221 178.768 176.600 -0.088 0.000 1.011 301 E CA 1.564 57.931 56.400 -0.054 0.000 0.847 301 E CB -0.519 29.178 29.700 -0.006 0.000 0.787 301 E HN 0.569 nan 8.360 nan 0.000 0.472 302 L N 0.552 121.739 121.223 -0.060 0.000 2.326 302 L HA -0.310 4.028 4.340 -0.003 0.000 0.218 302 L C 1.922 178.690 176.870 -0.169 0.000 1.098 302 L CA 1.854 56.638 54.840 -0.094 0.000 0.778 302 L CB -1.059 40.986 42.059 -0.025 0.000 0.893 302 L HN 0.115 nan 8.230 nan 0.000 0.440 303 Q N 0.418 120.050 119.800 -0.281 0.000 2.083 303 Q HA -0.066 4.272 4.340 -0.003 0.000 0.198 303 Q C 1.434 177.339 176.000 -0.158 0.000 0.969 303 Q CA 1.293 56.931 55.803 -0.275 0.000 0.838 303 Q CB -0.126 28.381 28.738 -0.385 0.000 0.900 303 Q HN 0.611 nan 8.270 nan 0.000 0.436 304 K N 1.230 121.552 120.400 -0.130 0.000 2.878 304 K HA 0.048 4.366 4.320 -0.003 0.000 0.242 304 K C -0.502 176.060 176.600 -0.063 0.000 0.985 304 K CA 0.422 56.659 56.287 -0.083 0.000 1.168 304 K CB 0.041 32.500 32.500 -0.068 0.000 0.993 304 K HN 0.013 nan 8.250 nan 0.000 0.476 305 K N 1.269 121.629 120.400 -0.067 0.000 2.579 305 K HA 0.249 4.567 4.320 -0.003 0.000 0.250 305 K C 0.203 176.784 176.600 -0.031 0.000 0.952 305 K CA -0.581 55.678 56.287 -0.047 0.000 0.857 305 K CB 1.885 34.355 32.500 -0.050 0.000 1.123 305 K HN 0.013 nan 8.250 nan 0.000 0.433 306 I N 0.000 120.559 120.570 -0.018 0.000 2.984 306 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 306 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 306 I CB 0.000 38.002 38.000 0.003 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494