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 3nmn_1_D DATA FIRST_RESID 125 DATA SEQUENCE SVPLYGFTSI CGRRPEMEDA VSTIPRFLQS XXXXXXXXXX DPQSAAHFFG DATA SEQUENCE VYDGHGGSQV ANYCRERMHL ALAEEIAKEK PMLCDGDTWL EKWKKALFNS DATA SEQUENCE FLRVDSEIES VAPETVGSTS VVAVVFPSHI FVANCGDSRA VLcRGKTALP DATA SEQUENCE LSVDHKPDRE DEAARIEAAG GKVIQWNGAR VFGVLAMSRS IGDRYLKPSI DATA SEQUENCE IPDPEVTAVK RVKEDDCLIL ASDGVWDVMT DEEAcEMARK RILLWHKKNA DATA SEQUENCE XXXXXXXXXX XXXXEGKDPA AMSAAEYLSK LAIQRGSKDN ISVVVVDLKP 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 125 S HA 0.000 nan 4.470 nan 0.000 0.327 125 S C 0.000 174.743 174.600 0.238 0.000 1.055 125 S CA 0.000 58.298 58.200 0.163 0.000 1.107 125 S CB 0.000 63.300 63.200 0.167 0.000 0.593 126 V N 0.328 120.356 119.914 0.189 0.000 2.532 126 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 126 V C -2.603 173.549 176.094 0.097 0.000 1.041 126 V CA -2.102 60.289 62.300 0.152 0.000 0.926 126 V CB 0.981 32.862 31.823 0.098 0.000 0.992 126 V HN 0.731 nan 8.190 nan 0.000 0.457 127 P HA 0.389 nan 4.420 nan 0.000 0.276 127 P C -1.001 176.368 177.300 0.115 0.000 1.253 127 P CA -0.023 63.030 63.100 -0.079 0.000 0.766 127 P CB 0.818 32.435 31.700 -0.137 0.000 0.845 128 L N 6.268 127.579 121.223 0.146 0.000 2.353 128 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 128 L C -0.320 176.597 176.870 0.079 0.000 1.003 128 L CA -0.844 54.019 54.840 0.039 0.000 0.862 128 L CB 0.385 42.459 42.059 0.026 0.000 1.221 128 L HN 0.461 nan 8.230 nan 0.000 0.430 129 Y N 0.993 121.272 120.300 -0.035 0.000 2.638 129 Y HA 0.952 5.502 4.550 -0.000 0.000 0.335 129 Y C -0.408 175.485 175.900 -0.011 0.000 1.155 129 Y CA -1.229 56.835 58.100 -0.060 0.000 1.046 129 Y CB 1.792 40.211 38.460 -0.069 0.000 1.303 129 Y HN 0.334 nan 8.280 nan 0.000 0.460 130 G N 0.740 109.644 108.800 0.173 0.000 2.690 130 G HA2 0.690 4.650 3.960 -0.000 0.000 0.293 130 G HA3 0.690 4.650 3.960 -0.000 0.000 0.293 130 G C -2.119 172.954 174.900 0.288 0.000 1.399 130 G CA -0.883 44.275 45.100 0.097 0.000 0.890 130 G HN 1.186 nan 8.290 nan 0.000 0.485 131 F N -1.353 118.633 119.950 0.060 0.000 2.686 131 F HA 0.883 5.410 4.527 -0.001 0.000 0.311 131 F C -0.774 175.033 175.800 0.011 0.000 1.128 131 F CA -1.147 56.878 58.000 0.041 0.000 0.946 131 F CB 1.832 40.881 39.000 0.081 0.000 1.336 131 F HN 0.542 nan 8.300 nan 0.000 0.457 132 T N 0.879 115.530 114.554 0.161 0.000 2.933 132 T HA 0.576 4.926 4.350 -0.000 0.000 0.305 132 T C -1.470 173.318 174.700 0.147 0.000 1.092 132 T CA -0.900 61.231 62.100 0.052 0.000 1.008 132 T CB 1.580 70.430 68.868 -0.030 0.000 1.102 132 T HN 0.801 nan 8.240 nan 0.000 0.469 133 S N 2.846 118.624 115.700 0.130 0.000 2.461 133 S HA 0.524 4.993 4.470 -0.000 0.000 0.216 133 S C -0.482 174.160 174.600 0.069 0.000 1.201 133 S CA -0.790 57.480 58.200 0.117 0.000 1.171 133 S CB -0.382 62.923 63.200 0.174 0.000 1.169 133 S HN 0.696 nan 8.310 nan 0.000 0.456 134 I N 0.934 121.524 120.570 0.032 0.000 2.707 134 I HA 0.568 4.738 4.170 -0.000 0.000 0.309 134 I C 1.346 177.474 176.117 0.018 0.000 1.001 134 I CA -0.982 60.328 61.300 0.016 0.000 1.129 134 I CB 1.535 39.530 38.000 -0.008 0.000 1.308 134 I HN 0.482 nan 8.210 nan 0.000 0.466 135 C N 4.084 123.394 119.300 0.017 0.000 2.468 135 C HA 0.287 4.747 4.460 -0.000 0.000 0.277 135 C C 1.723 176.720 174.990 0.012 0.000 1.400 135 C CA 0.872 59.901 59.018 0.019 0.000 1.770 135 C CB -2.104 25.648 27.740 0.020 0.000 1.905 135 C HN 1.236 nan 8.230 nan 0.000 0.519 136 G N 0.901 109.702 108.800 0.002 0.000 2.596 136 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.295 136 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.295 136 G C 0.776 175.678 174.900 0.002 0.000 1.240 136 G CA 0.512 45.610 45.100 -0.003 0.000 0.985 136 G HN 0.400 nan 8.290 nan 0.000 0.555 137 R N 1.118 121.621 120.500 0.004 0.000 2.313 137 R HA 0.134 4.474 4.340 -0.000 0.000 0.199 137 R C 1.447 177.755 176.300 0.013 0.000 0.958 137 R CA 0.176 56.281 56.100 0.007 0.000 1.047 137 R CB -0.324 29.980 30.300 0.007 0.000 0.955 137 R HN 0.367 nan 8.270 nan 0.000 0.481 138 R N 0.487 120.998 120.500 0.017 0.000 2.641 138 R HA 0.092 4.431 4.340 -0.000 0.000 0.269 138 R C -1.467 174.845 176.300 0.020 0.000 1.074 138 R CA -1.533 54.580 56.100 0.023 0.000 1.133 138 R CB -0.033 30.285 30.300 0.030 0.000 1.029 138 R HN -0.086 nan 8.270 nan 0.000 0.488 139 P HA -0.047 nan 4.420 nan 0.000 0.214 139 P C -0.366 176.947 177.300 0.020 0.000 1.162 139 P CA 1.358 64.469 63.100 0.019 0.000 0.874 139 P CB 0.373 32.085 31.700 0.020 0.000 0.784 140 E N -0.687 119.528 120.200 0.025 0.000 2.244 140 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 140 E C -0.526 176.094 176.600 0.032 0.000 0.914 140 E CA -1.037 55.379 56.400 0.026 0.000 0.794 140 E CB 1.127 30.842 29.700 0.026 0.000 1.210 140 E HN -0.085 nan 8.360 nan 0.000 0.414 141 M N 1.540 121.160 119.600 0.032 0.000 2.144 141 M HA 0.187 4.667 4.480 -0.000 0.000 0.356 141 M C -0.102 176.223 176.300 0.043 0.000 1.217 141 M CA 0.652 55.975 55.300 0.039 0.000 1.087 141 M CB 0.499 33.123 32.600 0.040 0.000 1.609 141 M HN 0.449 nan 8.290 nan 0.000 0.467 142 E N 1.531 121.761 120.200 0.050 0.000 2.641 142 E HA 0.158 4.507 4.350 -0.000 0.000 0.224 142 E C -0.748 175.890 176.600 0.063 0.000 0.951 142 E CA -0.200 56.230 56.400 0.050 0.000 1.102 142 E CB 0.639 30.370 29.700 0.051 0.000 1.091 142 E HN 0.690 nan 8.360 nan 0.000 0.507 143 D N 0.942 121.386 120.400 0.073 0.000 2.348 143 D HA 0.548 5.188 4.640 -0.000 0.000 0.249 143 D C -0.385 175.977 176.300 0.104 0.000 1.110 143 D CA -0.079 53.975 54.000 0.090 0.000 0.967 143 D CB 1.485 42.330 40.800 0.076 0.000 1.139 143 D HN 0.095 nan 8.370 nan 0.000 0.466 144 A N 0.201 123.105 122.820 0.141 0.000 2.594 144 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 144 A C -1.526 176.144 177.584 0.144 0.000 1.071 144 A CA -0.590 51.545 52.037 0.164 0.000 0.685 144 A CB 1.444 20.565 19.000 0.202 0.000 1.285 144 A HN 0.275 nan 8.150 nan 0.000 0.405 145 V N 0.811 120.758 119.914 0.056 0.000 2.709 145 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 145 V C -0.209 175.808 176.094 -0.129 0.000 1.062 145 V CA -0.507 61.722 62.300 -0.118 0.000 0.901 145 V CB 2.257 33.936 31.823 -0.240 0.000 1.003 145 V HN 0.904 nan 8.190 nan 0.000 0.425 146 S N 2.159 117.796 115.700 -0.104 0.000 2.519 146 S HA 0.693 5.163 4.470 -0.000 0.000 0.309 146 S C -0.181 174.332 174.600 -0.144 0.000 1.100 146 S CA -0.636 57.534 58.200 -0.049 0.000 1.059 146 S CB 1.690 65.035 63.200 0.242 0.000 1.008 146 S HN 0.939 nan 8.310 nan 0.000 0.478 147 T N 0.873 115.278 114.554 -0.249 0.000 3.068 147 T HA 0.523 4.873 4.350 -0.000 0.000 0.364 147 T C -0.603 173.894 174.700 -0.339 0.000 1.161 147 T CA -0.629 61.277 62.100 -0.323 0.000 1.155 147 T CB -0.157 68.512 68.868 -0.331 0.000 1.060 147 T HN 0.370 nan 8.240 nan 0.000 0.513 148 I N 3.647 123.984 120.570 -0.389 0.000 2.464 148 I HA 0.388 4.558 4.170 -0.000 0.000 0.277 148 I C -2.816 173.189 176.117 -0.187 0.000 1.040 148 I CA -3.122 58.033 61.300 -0.242 0.000 1.153 148 I CB 0.914 38.751 38.000 -0.270 0.000 1.274 148 I HN 0.279 nan 8.210 nan 0.000 0.469 149 P HA 0.262 nan 4.420 nan 0.000 0.271 149 P C -0.189 177.228 177.300 0.195 0.000 1.216 149 P CA -0.339 62.788 63.100 0.044 0.000 0.776 149 P CB 0.401 32.127 31.700 0.043 0.000 0.881 150 R N 1.332 122.043 120.500 0.352 0.000 3.251 150 R HA -0.222 4.118 4.340 -0.000 0.000 0.249 150 R C 0.742 177.088 176.300 0.076 0.000 0.949 150 R CA 0.392 56.587 56.100 0.157 0.000 0.645 150 R CB -2.562 27.815 30.300 0.129 0.000 1.065 150 R HN 0.593 nan 8.270 nan 0.000 0.452 151 F N -1.698 118.256 119.950 0.007 0.000 2.451 151 F HA 0.022 4.548 4.527 -0.001 0.000 0.299 151 F C 1.000 176.811 175.800 0.017 0.000 1.101 151 F CA 0.522 58.511 58.000 -0.019 0.000 1.436 151 F CB 0.074 39.041 39.000 -0.055 0.000 1.074 151 F HN 0.130 nan 8.300 nan 0.000 0.553 152 L N 2.090 122.868 121.223 -0.743 0.000 2.939 152 L HA 0.115 4.455 4.340 -0.000 0.000 0.239 152 L C 1.090 177.833 176.870 -0.213 0.000 1.325 152 L CA -0.234 54.264 54.840 -0.570 0.000 1.170 152 L CB -0.463 41.254 42.059 -0.571 0.000 1.538 152 L HN 0.306 nan 8.230 nan 0.000 0.452 153 Q N -2.571 117.158 119.800 -0.119 0.000 2.392 153 Q HA 0.130 4.470 4.340 -0.000 0.000 0.203 153 Q C 0.856 176.837 176.000 -0.031 0.000 0.917 153 Q CA 0.047 55.822 55.803 -0.048 0.000 0.939 153 Q CB -0.086 28.644 28.738 -0.012 0.000 1.063 153 Q HN 0.225 nan 8.270 nan 0.000 0.516 166 P HA -0.116 nan 4.420 nan 0.000 0.217 166 P C 0.293 177.706 177.300 0.189 0.000 1.151 166 P CA 1.786 64.930 63.100 0.073 0.000 0.849 166 P CB 0.010 31.703 31.700 -0.012 0.000 0.787 167 Q N -2.205 117.773 119.800 0.297 0.000 2.217 167 Q HA 0.421 4.761 4.340 -0.000 0.000 0.340 167 Q C 0.618 176.961 176.000 0.572 0.000 0.893 167 Q CA -0.150 56.047 55.803 0.657 0.000 1.142 167 Q CB 0.052 29.238 28.738 0.747 0.000 1.288 167 Q HN -0.110 nan 8.270 nan 0.000 0.426 168 S N -1.024 114.864 115.700 0.314 0.000 2.817 168 S HA 0.507 4.977 4.470 -0.000 0.000 0.262 168 S C 0.868 175.478 174.600 0.017 0.000 1.051 168 S CA 0.349 58.631 58.200 0.137 0.000 1.185 168 S CB 0.385 63.641 63.200 0.093 0.000 1.152 168 S HN 0.480 nan 8.310 nan 0.000 0.653 169 A N 1.009 123.843 122.820 0.023 0.000 2.348 169 A HA 0.785 5.104 4.320 -0.000 0.000 0.224 169 A C 0.973 178.382 177.584 -0.291 0.000 1.227 169 A CA 0.352 52.353 52.037 -0.061 0.000 0.885 169 A CB -0.418 18.582 19.000 0.001 0.000 0.933 169 A HN 0.752 nan 8.150 nan 0.000 0.506 170 A N 0.622 123.194 122.820 -0.413 0.000 2.603 170 A HA 0.254 4.574 4.320 -0.000 0.000 0.235 170 A C -0.151 177.269 177.584 -0.273 0.000 1.035 170 A CA 0.470 52.085 52.037 -0.703 0.000 0.755 170 A CB -0.481 17.930 19.000 -0.982 0.000 0.954 170 A HN 0.703 nan 8.150 nan 0.000 0.511 171 H N -0.059 118.957 119.070 -0.091 0.000 2.467 171 H HA 0.516 5.072 4.556 -0.000 0.000 0.331 171 H C -0.865 174.252 175.328 -0.352 0.000 1.120 171 H CA -0.353 55.599 56.048 -0.161 0.000 1.270 171 H CB 1.343 30.970 29.762 -0.225 0.000 1.466 171 H HN 0.639 nan 8.280 nan 0.000 0.504 172 F N 3.296 122.895 119.950 -0.586 0.000 2.427 172 F HA 0.441 4.969 4.527 0.001 0.000 0.346 172 F C -1.551 173.637 175.800 -1.020 0.000 1.120 172 F CA -0.799 56.743 58.000 -0.762 0.000 1.033 172 F CB 0.483 38.927 39.000 -0.928 0.000 1.126 172 F HN 0.402 nan 8.300 nan 0.000 0.462 173 F N 3.847 123.361 119.950 -0.726 0.000 2.557 173 F HA 0.665 5.191 4.527 -0.001 0.000 0.316 173 F C 0.169 175.556 175.800 -0.689 0.000 1.141 173 F CA -0.973 56.709 58.000 -0.531 0.000 0.922 173 F CB 2.233 41.029 39.000 -0.340 0.000 1.194 173 F HN 0.643 nan 8.300 nan 0.000 0.443 174 G N 1.778 110.374 108.800 -0.339 0.000 2.731 174 G HA2 0.617 4.577 3.960 -0.000 0.000 0.298 174 G HA3 0.617 4.577 3.960 -0.000 0.000 0.298 174 G C -2.174 172.308 174.900 -0.697 0.000 1.424 174 G CA -0.759 44.052 45.100 -0.483 0.000 1.029 174 G HN 0.458 nan 8.290 nan 0.000 0.518 175 V N 2.073 121.568 119.914 -0.698 0.000 2.448 175 V HA 0.485 4.604 4.120 -0.000 0.000 0.295 175 V C -1.276 174.440 176.094 -0.629 0.000 1.025 175 V CA -0.777 61.197 62.300 -0.543 0.000 0.859 175 V CB 1.313 33.033 31.823 -0.172 0.000 0.988 175 V HN 0.644 nan 8.190 nan 0.000 0.431 176 Y N 2.116 122.433 120.300 0.028 0.000 2.388 176 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 176 Y C 0.011 175.929 175.900 0.031 0.000 0.963 176 Y CA -1.504 56.607 58.100 0.018 0.000 1.240 176 Y CB 1.105 39.561 38.460 -0.007 0.000 1.118 176 Y HN 0.571 nan 8.280 nan 0.000 0.484 177 D N 2.918 123.415 120.400 0.162 0.000 2.456 177 D HA 0.280 4.920 4.640 -0.000 0.000 0.219 177 D C 0.473 176.848 176.300 0.125 0.000 1.126 177 D CA -0.082 54.000 54.000 0.136 0.000 0.890 177 D CB 0.678 41.563 40.800 0.142 0.000 1.025 177 D HN 0.755 nan 8.370 nan 0.000 0.511 178 G N 2.980 111.825 108.800 0.076 0.000 2.527 178 G HA2 0.382 4.342 3.960 -0.000 0.000 0.248 178 G HA3 0.382 4.342 3.960 -0.000 0.000 0.248 178 G C -0.199 174.719 174.900 0.030 0.000 1.231 178 G CA -0.338 44.747 45.100 -0.025 0.000 0.838 178 G HN 0.725 nan 8.290 nan 0.000 0.570 179 H N -1.496 117.615 119.070 0.068 0.000 3.012 179 H HA 0.494 5.050 4.556 -0.001 0.000 0.367 179 H C 0.685 176.050 175.328 0.061 0.000 1.211 179 H CA -0.585 55.503 56.048 0.066 0.000 1.139 179 H CB 1.319 31.126 29.762 0.076 0.000 1.838 179 H HN 1.456 nan 8.280 nan 0.000 0.550 180 G N 0.020 108.946 108.800 0.210 0.000 2.184 180 G HA2 0.050 4.010 3.960 -0.000 0.000 0.264 180 G HA3 0.050 4.010 3.960 -0.000 0.000 0.264 180 G C 0.565 175.497 174.900 0.053 0.000 0.975 180 G CA 0.449 45.630 45.100 0.135 0.000 0.642 180 G HN 1.850 nan 8.290 nan 0.000 0.536 181 G N -2.220 106.601 108.800 0.035 0.000 2.361 181 G HA2 0.540 4.499 3.960 -0.000 0.000 0.305 181 G HA3 0.540 4.499 3.960 -0.000 0.000 0.305 181 G C 0.400 175.298 174.900 -0.004 0.000 1.367 181 G CA 0.838 45.944 45.100 0.009 0.000 0.951 181 G HN 1.731 nan 8.290 nan 0.000 0.615 182 S N -1.222 114.477 115.700 -0.001 0.000 2.540 182 S HA 0.103 4.573 4.470 -0.000 0.000 0.218 182 S C 1.680 176.275 174.600 -0.008 0.000 0.977 182 S CA 0.908 59.108 58.200 0.001 0.000 0.918 182 S CB 0.454 63.665 63.200 0.018 0.000 0.806 182 S HN 0.564 nan 8.310 nan 0.000 0.496 183 Q N 1.341 121.128 119.800 -0.021 0.000 2.135 183 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 183 Q C 2.067 178.051 176.000 -0.027 0.000 0.981 183 Q CA 1.833 57.621 55.803 -0.025 0.000 0.856 183 Q CB -0.536 28.173 28.738 -0.048 0.000 0.902 183 Q HN 0.513 nan 8.270 nan 0.000 0.425 184 V N 0.307 120.188 119.914 -0.055 0.000 2.407 184 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 184 V C 2.104 178.166 176.094 -0.054 0.000 1.041 184 V CA 1.521 63.784 62.300 -0.062 0.000 1.040 184 V CB -0.938 30.822 31.823 -0.105 0.000 0.671 184 V HN 0.414 nan 8.190 nan 0.000 0.455 185 A N 0.572 123.364 122.820 -0.046 0.000 1.898 185 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 185 A C 2.032 179.590 177.584 -0.044 0.000 1.181 185 A CA 1.886 53.911 52.037 -0.020 0.000 0.620 185 A CB -0.615 18.418 19.000 0.055 0.000 0.819 185 A HN 0.567 nan 8.150 nan 0.000 0.442 186 N N -1.528 117.170 118.700 -0.003 0.000 2.309 186 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 186 N C 1.460 176.961 175.510 -0.015 0.000 1.018 186 N CA 1.396 54.449 53.050 0.005 0.000 0.876 186 N CB -0.527 37.977 38.487 0.028 0.000 0.972 186 N HN 0.667 nan 8.380 nan 0.000 0.434 187 Y N 1.125 121.332 120.300 -0.155 0.000 2.220 187 Y HA -0.128 4.422 4.550 -0.001 0.000 0.291 187 Y C 2.355 178.090 175.900 -0.274 0.000 1.129 187 Y CA 0.898 58.892 58.100 -0.177 0.000 1.161 187 Y CB -0.484 37.880 38.460 -0.160 0.000 0.997 187 Y HN 0.025 nan 8.280 nan 0.000 0.522 188 C N 0.451 119.536 119.300 -0.358 0.000 2.413 188 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 188 C C 2.803 177.334 174.990 -0.766 0.000 1.248 188 C CA 1.483 60.041 59.018 -0.767 0.000 1.742 188 C CB -1.304 25.650 27.740 -1.310 0.000 2.017 188 C HN 0.561 nan 8.230 nan 0.000 0.481 189 R N 1.545 121.744 120.500 -0.503 0.000 2.103 189 R HA -0.221 4.118 4.340 -0.000 0.000 0.242 189 R C 1.901 178.184 176.300 -0.028 0.000 1.142 189 R CA 2.365 58.427 56.100 -0.063 0.000 0.960 189 R CB -0.266 30.065 30.300 0.051 0.000 0.858 189 R HN 0.819 nan 8.270 nan 0.000 0.439 190 E N -1.407 118.694 120.200 -0.165 0.000 2.474 190 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 190 E C 1.549 177.911 176.600 -0.397 0.000 1.039 190 E CA 0.028 56.342 56.400 -0.143 0.000 0.881 190 E CB 0.502 30.126 29.700 -0.126 0.000 0.970 190 E HN 0.094 nan 8.360 nan 0.000 0.486 191 R N -0.579 119.568 120.500 -0.588 0.000 2.561 191 R HA 0.315 4.655 4.340 -0.000 0.000 0.213 191 R C 1.609 177.529 176.300 -0.633 0.000 0.885 191 R CA 0.673 56.336 56.100 -0.728 0.000 1.002 191 R CB -0.432 29.226 30.300 -1.070 0.000 1.432 191 R HN 0.192 nan 8.270 nan 0.000 0.651 192 M N 0.861 120.165 119.600 -0.494 0.000 2.082 192 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 192 M C 1.670 177.776 176.300 -0.324 0.000 1.069 192 M CA 2.539 57.667 55.300 -0.287 0.000 1.102 192 M CB -0.540 32.016 32.600 -0.074 0.000 1.336 192 M HN 0.474 nan 8.290 nan 0.000 0.404 193 H N -2.338 116.372 119.070 -0.600 0.000 2.423 193 H HA -0.002 4.554 4.556 -0.001 0.000 0.297 193 H C 1.620 176.753 175.328 -0.326 0.000 1.075 193 H CA 1.350 56.825 56.048 -0.956 0.000 1.342 193 H CB -0.671 28.177 29.762 -1.524 0.000 1.395 193 H HN 0.344 nan 8.280 nan 0.000 0.530 194 L N 1.144 121.933 121.223 -0.724 0.000 2.027 194 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 194 L C 2.759 179.505 176.870 -0.207 0.000 1.074 194 L CA 1.690 56.302 54.840 -0.380 0.000 0.745 194 L CB -1.214 40.566 42.059 -0.465 0.000 0.898 194 L HN 0.543 nan 8.230 nan 0.000 0.433 195 A N -0.889 121.795 122.820 -0.227 0.000 1.908 195 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 195 A C 2.258 179.817 177.584 -0.041 0.000 1.181 195 A CA 1.931 53.899 52.037 -0.115 0.000 0.627 195 A CB -0.845 18.092 19.000 -0.105 0.000 0.818 195 A HN 0.359 nan 8.150 nan 0.000 0.445 196 L N -0.302 120.919 121.223 -0.003 0.000 2.027 196 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 196 L C 2.650 179.577 176.870 0.096 0.000 1.074 196 L CA 2.161 57.057 54.840 0.093 0.000 0.745 196 L CB -0.879 41.305 42.059 0.209 0.000 0.898 196 L HN 0.325 nan 8.230 nan 0.000 0.433 197 A N -0.628 122.282 122.820 0.150 0.000 1.986 197 A HA -0.254 4.065 4.320 -0.000 0.000 0.220 197 A C 2.126 179.696 177.584 -0.022 0.000 1.171 197 A CA 2.027 54.116 52.037 0.086 0.000 0.640 197 A CB -0.638 18.407 19.000 0.076 0.000 0.811 197 A HN 0.670 nan 8.150 nan 0.000 0.451 198 E N -0.566 119.614 120.200 -0.034 0.000 2.107 198 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 198 E C 1.884 178.446 176.600 -0.063 0.000 0.982 198 E CA 0.939 57.310 56.400 -0.050 0.000 0.809 198 E CB -0.109 29.562 29.700 -0.048 0.000 0.756 198 E HN 0.537 nan 8.360 nan 0.000 0.459 199 E N 0.769 120.929 120.200 -0.066 0.000 2.106 199 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 199 E C 2.124 178.625 176.600 -0.166 0.000 0.984 199 E CA 0.534 56.879 56.400 -0.091 0.000 0.806 199 E CB -0.029 29.629 29.700 -0.070 0.000 0.750 199 E HN 0.260 nan 8.360 nan 0.000 0.458 200 I N 1.245 121.682 120.570 -0.222 0.000 2.286 200 I HA -0.218 3.951 4.170 -0.000 0.000 0.248 200 I C 2.352 178.345 176.117 -0.206 0.000 1.115 200 I CA 0.975 62.070 61.300 -0.342 0.000 1.392 200 I CB -1.264 36.501 38.000 -0.391 0.000 1.065 200 I HN -0.054 nan 8.210 nan 0.000 0.418 201 A N 0.970 123.712 122.820 -0.130 0.000 1.902 201 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 201 A C 2.152 179.690 177.584 -0.078 0.000 1.181 201 A CA 1.435 53.420 52.037 -0.085 0.000 0.623 201 A CB -0.519 18.444 19.000 -0.062 0.000 0.818 201 A HN 0.393 nan 8.150 nan 0.000 0.443 202 K N -0.528 119.822 120.400 -0.083 0.000 2.551 202 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 202 K C 0.834 177.387 176.600 -0.079 0.000 1.027 202 K CA 0.666 56.912 56.287 -0.067 0.000 1.059 202 K CB 0.177 32.643 32.500 -0.056 0.000 0.831 202 K HN 0.477 nan 8.250 nan 0.000 0.508 203 E N 0.333 120.467 120.200 -0.110 0.000 2.406 203 E HA 0.068 4.417 4.350 -0.000 0.000 0.204 203 E C -0.409 176.138 176.600 -0.090 0.000 0.820 203 E CA 0.166 56.493 56.400 -0.120 0.000 1.136 203 E CB 0.552 30.130 29.700 -0.205 0.000 1.129 203 E HN 0.039 nan 8.360 nan 0.000 0.530 204 K N 1.176 121.521 120.400 -0.090 0.000 3.898 204 K HA -0.121 4.199 4.320 -0.000 0.000 0.282 204 K C -2.694 173.910 176.600 0.007 0.000 1.014 204 K CA 0.049 56.315 56.287 -0.034 0.000 0.848 204 K CB -1.308 31.184 32.500 -0.013 0.000 1.469 204 K HN 0.139 nan 8.250 nan 0.000 0.446 205 P HA 0.256 nan 4.420 nan 0.000 0.274 205 P C -0.554 176.935 177.300 0.315 0.000 1.237 205 P CA -0.342 62.861 63.100 0.171 0.000 0.793 205 P CB 0.604 32.366 31.700 0.103 0.000 0.977 206 M N 1.615 121.475 119.600 0.432 0.000 2.206 206 M HA 0.174 4.654 4.480 -0.000 0.000 0.272 206 M C 0.440 176.753 176.300 0.022 0.000 1.012 206 M CA -0.346 55.097 55.300 0.239 0.000 0.986 206 M CB 1.749 34.419 32.600 0.116 0.000 1.740 206 M HN 0.075 nan 8.290 nan 0.000 0.472 207 L N 3.256 124.307 121.223 -0.286 0.000 2.197 207 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 207 L C 1.696 178.140 176.870 -0.709 0.000 1.095 207 L CA 2.015 56.219 54.840 -1.060 0.000 0.764 207 L CB -0.346 41.296 42.059 -0.695 0.000 0.897 207 L HN 0.986 nan 8.230 nan 0.000 0.436 208 C N -2.712 116.403 119.300 -0.310 0.000 2.379 208 C HA 0.297 4.757 4.460 -0.000 0.000 0.346 208 C C 1.241 176.178 174.990 -0.088 0.000 1.305 208 C CA -0.294 58.620 59.018 -0.173 0.000 1.657 208 C CB -2.104 25.578 27.740 -0.096 0.000 1.739 208 C HN 0.460 nan 8.230 nan 0.000 0.594 209 D N -0.100 120.260 120.400 -0.066 0.000 2.449 209 D HA 0.342 4.982 4.640 -0.000 0.000 0.210 209 D C 1.978 178.329 176.300 0.085 0.000 1.094 209 D CA 1.405 55.440 54.000 0.059 0.000 0.846 209 D CB 0.741 41.642 40.800 0.168 0.000 1.003 209 D HN 0.624 nan 8.370 nan 0.000 0.504 210 G N 1.396 110.224 108.800 0.048 0.000 2.620 210 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.315 210 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.315 210 G C 0.954 175.959 174.900 0.174 0.000 1.179 210 G CA 0.700 45.849 45.100 0.081 0.000 0.971 210 G HN 0.232 nan 8.290 nan 0.000 0.544 211 D N 0.105 120.577 120.400 0.119 0.000 2.077 211 D HA -0.061 4.579 4.640 -0.000 0.000 0.196 211 D C 2.698 179.077 176.300 0.132 0.000 0.986 211 D CA 2.245 56.310 54.000 0.107 0.000 0.829 211 D CB -0.851 39.988 40.800 0.066 0.000 0.983 211 D HN 0.476 nan 8.370 nan 0.000 0.453 212 T N 0.462 115.090 114.554 0.123 0.000 2.737 212 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 212 T C 1.545 176.356 174.700 0.185 0.000 1.040 212 T CA 1.334 63.505 62.100 0.118 0.000 1.142 212 T CB -0.467 68.458 68.868 0.096 0.000 0.861 212 T HN 0.325 nan 8.240 nan 0.000 0.456 213 W N 1.394 122.721 121.300 0.046 0.000 2.355 213 W HA -0.002 4.654 4.660 -0.006 0.000 0.309 213 W C 1.965 178.594 176.519 0.183 0.000 1.206 213 W CA 0.607 58.011 57.345 0.099 0.000 1.284 213 W CB -0.691 28.801 29.460 0.053 0.000 1.145 213 W HN 0.190 nan 8.180 nan 0.000 0.502 214 L N 0.698 122.068 121.223 0.246 0.000 2.131 214 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 214 L C 2.307 179.230 176.870 0.088 0.000 1.092 214 L CA 2.134 57.036 54.840 0.102 0.000 0.759 214 L CB -0.467 41.656 42.059 0.106 0.000 0.903 214 L HN -0.034 nan 8.230 nan 0.000 0.435 215 E N -0.069 120.167 120.200 0.061 0.000 2.122 215 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 215 E C 2.101 178.685 176.600 -0.026 0.000 0.977 215 E CA 0.999 57.413 56.400 0.025 0.000 0.820 215 E CB 0.112 29.823 29.700 0.019 0.000 0.770 215 E HN 0.296 nan 8.360 nan 0.000 0.462 216 K N -0.878 119.491 120.400 -0.052 0.000 2.063 216 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 216 K C 1.998 178.453 176.600 -0.242 0.000 1.048 216 K CA 1.481 57.686 56.287 -0.136 0.000 0.928 216 K CB -0.314 32.102 32.500 -0.141 0.000 0.713 216 K HN 0.209 nan 8.250 nan 0.000 0.442 217 W N 1.749 122.804 121.300 -0.409 0.000 2.358 217 W HA -0.113 4.547 4.660 -0.001 0.000 0.303 217 W C 2.148 178.419 176.519 -0.413 0.000 1.208 217 W CA 1.035 58.035 57.345 -0.574 0.000 1.274 217 W CB 0.012 28.725 29.460 -1.245 0.000 1.138 217 W HN 0.014 nan 8.180 nan 0.000 0.515 218 K N 0.323 120.705 120.400 -0.030 0.000 2.032 218 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 218 K C 1.958 178.578 176.600 0.032 0.000 1.048 218 K CA 1.820 58.135 56.287 0.047 0.000 0.927 218 K CB -0.421 32.128 32.500 0.083 0.000 0.712 218 K HN 0.080 nan 8.250 nan 0.000 0.441 219 K N 0.693 121.081 120.400 -0.021 0.000 2.057 219 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 219 K C 2.095 178.705 176.600 0.016 0.000 1.049 219 K CA 1.212 57.491 56.287 -0.013 0.000 0.931 219 K CB -0.088 32.373 32.500 -0.065 0.000 0.714 219 K HN 0.140 nan 8.250 nan 0.000 0.440 220 A N 1.286 124.056 122.820 -0.084 0.000 1.877 220 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 220 A C 2.119 179.715 177.584 0.019 0.000 1.186 220 A CA 1.369 53.337 52.037 -0.115 0.000 0.620 220 A CB -0.652 18.140 19.000 -0.347 0.000 0.822 220 A HN 0.322 nan 8.150 nan 0.000 0.443 221 L N -2.255 119.004 121.223 0.060 0.000 1.994 221 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 221 L C 2.462 179.368 176.870 0.061 0.000 1.071 221 L CA 1.795 56.700 54.840 0.108 0.000 0.745 221 L CB -0.551 41.559 42.059 0.086 0.000 0.892 221 L HN 0.507 nan 8.230 nan 0.000 0.431 222 F N 1.168 121.060 119.950 -0.097 0.000 2.043 222 F HA -0.315 4.212 4.527 0.000 0.000 0.297 222 F C 2.257 178.057 175.800 0.000 0.000 1.121 222 F CA 2.320 60.252 58.000 -0.114 0.000 1.199 222 F CB -0.415 38.537 39.000 -0.080 0.000 0.968 222 F HN 0.118 nan 8.300 nan 0.000 0.478 223 N N -0.582 118.261 118.700 0.239 0.000 2.289 223 N HA -0.177 4.562 4.740 -0.000 0.000 0.184 223 N C 1.902 177.466 175.510 0.089 0.000 1.016 223 N CA 1.103 54.241 53.050 0.146 0.000 0.872 223 N CB -0.212 38.354 38.487 0.131 0.000 0.973 223 N HN 0.381 nan 8.380 nan 0.000 0.433 224 S N 0.343 116.119 115.700 0.126 0.000 2.402 224 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 224 S C 1.669 176.388 174.600 0.199 0.000 1.021 224 S CA 0.618 58.905 58.200 0.145 0.000 0.974 224 S CB -0.519 62.790 63.200 0.182 0.000 0.800 224 S HN 0.149 nan 8.310 nan 0.000 0.484 225 F N 1.636 121.549 119.950 -0.061 0.000 2.102 225 F HA 0.130 4.659 4.527 0.003 0.000 0.298 225 F C 2.108 177.839 175.800 -0.116 0.000 1.105 225 F CA 0.291 58.237 58.000 -0.090 0.000 1.239 225 F CB -0.994 37.912 39.000 -0.156 0.000 0.991 225 F HN 0.164 nan 8.300 nan 0.000 0.474 226 L N -0.196 121.048 121.223 0.035 0.000 2.012 226 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 226 L C 2.575 179.448 176.870 0.006 0.000 1.073 226 L CA 1.654 56.480 54.840 -0.023 0.000 0.748 226 L CB -0.958 41.070 42.059 -0.052 0.000 0.891 226 L HN 0.026 nan 8.230 nan 0.000 0.431 227 R N -0.534 119.979 120.500 0.021 0.000 2.080 227 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 227 R C 2.227 178.537 176.300 0.015 0.000 1.137 227 R CA 1.895 58.005 56.100 0.016 0.000 0.943 227 R CB -0.385 29.923 30.300 0.013 0.000 0.846 227 R HN 0.201 nan 8.270 nan 0.000 0.431 228 V N 1.520 121.438 119.914 0.006 0.000 2.324 228 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 228 V C 1.999 178.107 176.094 0.024 0.000 1.060 228 V CA 2.349 64.662 62.300 0.021 0.000 1.042 228 V CB -0.686 31.098 31.823 -0.065 0.000 0.650 228 V HN 0.503 nan 8.190 nan 0.000 0.450 229 D N 0.183 120.574 120.400 -0.016 0.000 2.144 229 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 229 D C 2.256 178.540 176.300 -0.027 0.000 0.984 229 D CA 1.548 55.532 54.000 -0.027 0.000 0.834 229 D CB -0.082 40.704 40.800 -0.025 0.000 0.955 229 D HN 0.564 nan 8.370 nan 0.000 0.465 230 S N -0.546 115.146 115.700 -0.014 0.000 2.395 230 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 230 S C 1.837 176.418 174.600 -0.031 0.000 1.027 230 S CA 0.657 58.846 58.200 -0.018 0.000 0.965 230 S CB -0.440 62.756 63.200 -0.007 0.000 0.812 230 S HN 0.344 nan 8.310 nan 0.000 0.482 231 E N 1.022 121.213 120.200 -0.015 0.000 2.153 231 E HA -0.054 4.295 4.350 -0.000 0.000 0.194 231 E C 1.881 178.370 176.600 -0.185 0.000 0.988 231 E CA 1.049 57.426 56.400 -0.037 0.000 0.811 231 E CB -0.256 29.512 29.700 0.114 0.000 0.746 231 E HN 0.442 nan 8.360 nan 0.000 0.466 232 I N 1.695 122.148 120.570 -0.194 0.000 2.226 232 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 232 I C 2.045 178.048 176.117 -0.190 0.000 1.100 232 I CA 1.393 62.527 61.300 -0.277 0.000 1.374 232 I CB -1.016 36.882 38.000 -0.169 0.000 1.057 232 I HN 0.161 nan 8.210 nan 0.000 0.413 233 E N 0.358 120.490 120.200 -0.113 0.000 2.253 233 E HA -0.212 4.137 4.350 -0.000 0.000 0.202 233 E C 1.765 178.312 176.600 -0.089 0.000 1.014 233 E CA 1.522 57.876 56.400 -0.077 0.000 0.823 233 E CB -0.069 29.602 29.700 -0.049 0.000 0.736 233 E HN 0.337 nan 8.360 nan 0.000 0.478 234 S N -0.746 114.882 115.700 -0.120 0.000 2.539 234 S HA 0.099 4.569 4.470 -0.000 0.000 0.221 234 S C 1.206 175.716 174.600 -0.150 0.000 0.987 234 S CA -0.158 57.976 58.200 -0.111 0.000 0.929 234 S CB 1.132 64.278 63.200 -0.090 0.000 0.832 234 S HN 0.009 nan 8.310 nan 0.000 0.492 235 V N 0.048 119.829 119.914 -0.222 0.000 3.539 235 V HA 0.498 4.618 4.120 -0.000 0.000 0.262 235 V C 0.484 176.455 176.094 -0.205 0.000 1.381 235 V CA 0.494 62.639 62.300 -0.259 0.000 1.060 235 V CB 0.589 32.116 31.823 -0.495 0.000 0.842 235 V HN 0.358 nan 8.190 nan 0.000 0.445 236 A N 0.555 123.267 122.820 -0.181 0.000 2.401 236 A HA 0.864 5.184 4.320 -0.000 0.000 0.310 236 A C -2.932 174.603 177.584 -0.082 0.000 1.075 236 A CA -1.660 50.300 52.037 -0.128 0.000 0.746 236 A CB 0.981 19.898 19.000 -0.139 0.000 1.277 236 A HN 0.136 nan 8.150 nan 0.000 0.425 237 P HA 0.037 nan 4.420 nan 0.000 0.266 237 P C 0.663 177.947 177.300 -0.027 0.000 1.193 237 P CA 0.090 63.161 63.100 -0.048 0.000 0.770 237 P CB 0.479 32.150 31.700 -0.048 0.000 0.836 238 E N 0.409 120.597 120.200 -0.019 0.000 2.333 238 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 238 E C 0.568 177.242 176.600 0.125 0.000 1.007 238 E CA 1.397 57.825 56.400 0.046 0.000 0.845 238 E CB -0.738 28.987 29.700 0.042 0.000 0.766 238 E HN 0.511 nan 8.360 nan 0.000 0.507 239 T N -1.324 113.220 114.554 -0.017 0.000 3.122 239 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 239 T C 0.472 175.258 174.700 0.144 0.000 1.067 239 T CA -0.445 61.642 62.100 -0.021 0.000 0.966 239 T CB 0.249 68.951 68.868 -0.278 0.000 1.002 239 T HN -0.049 nan 8.240 nan 0.000 0.542 240 V N 1.232 121.197 119.914 0.086 0.000 2.472 240 V HA 0.813 4.932 4.120 -0.000 0.000 0.290 240 V C 0.793 176.881 176.094 -0.010 0.000 1.037 240 V CA -0.403 61.917 62.300 0.033 0.000 0.908 240 V CB 1.214 33.019 31.823 -0.029 0.000 0.985 240 V HN 0.607 nan 8.190 nan 0.000 0.454 241 G N 2.031 110.695 108.800 -0.226 0.000 2.921 241 G HA2 0.739 4.699 3.960 -0.000 0.000 0.291 241 G HA3 0.739 4.699 3.960 -0.000 0.000 0.291 241 G C -1.138 173.347 174.900 -0.692 0.000 1.370 241 G CA -0.483 44.392 45.100 -0.375 0.000 0.847 241 G HN 0.810 nan 8.290 nan 0.000 0.532 242 S N -1.404 114.067 115.700 -0.383 0.000 2.558 242 S HA 0.607 5.077 4.470 -0.000 0.000 0.277 242 S C -0.193 174.447 174.600 0.066 0.000 1.143 242 S CA 0.073 58.173 58.200 -0.166 0.000 0.865 242 S CB 1.123 64.273 63.200 -0.082 0.000 1.102 242 S HN 1.456 nan 8.310 nan 0.000 0.454 243 T N 0.657 115.306 114.554 0.159 0.000 2.849 243 T HA 0.728 5.077 4.350 -0.000 0.000 0.284 243 T C -0.022 174.790 174.700 0.187 0.000 1.004 243 T CA -0.471 61.745 62.100 0.194 0.000 1.021 243 T CB 1.406 70.399 68.868 0.209 0.000 1.013 243 T HN 0.742 nan 8.240 nan 0.000 0.527 244 S N 0.657 116.479 115.700 0.203 0.000 2.720 244 S HA 0.495 4.965 4.470 -0.000 0.000 0.278 244 S C -1.423 173.349 174.600 0.285 0.000 1.172 244 S CA -0.777 57.544 58.200 0.201 0.000 1.019 244 S CB 1.211 64.367 63.200 -0.074 0.000 1.049 244 S HN 0.998 nan 8.310 nan 0.000 0.483 245 V N 6.545 126.552 119.914 0.156 0.000 2.409 245 V HA 0.799 4.918 4.120 -0.000 0.000 0.291 245 V C -1.019 175.111 176.094 0.060 0.000 1.020 245 V CA -0.186 62.209 62.300 0.158 0.000 0.848 245 V CB 1.407 33.286 31.823 0.094 0.000 0.990 245 V HN 0.765 nan 8.190 nan 0.000 0.430 246 V N 6.073 126.073 119.914 0.143 0.000 2.680 246 V HA 0.900 5.020 4.120 -0.000 0.000 0.309 246 V C 0.160 176.219 176.094 -0.059 0.000 1.052 246 V CA -0.188 62.086 62.300 -0.043 0.000 0.908 246 V CB 1.878 33.751 31.823 0.082 0.000 1.001 246 V HN 1.086 nan 8.190 nan 0.000 0.431 247 A N 3.940 126.652 122.820 -0.180 0.000 2.343 247 A HA 0.832 5.152 4.320 -0.000 0.000 0.308 247 A C -1.019 176.502 177.584 -0.105 0.000 1.092 247 A CA -0.512 51.502 52.037 -0.038 0.000 0.751 247 A CB 1.577 20.609 19.000 0.054 0.000 1.203 247 A HN 0.665 nan 8.150 nan 0.000 0.452 248 V N 3.303 123.224 119.914 0.013 0.000 2.347 248 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 248 V C -0.196 175.960 176.094 0.103 0.000 1.021 248 V CA -0.514 61.777 62.300 -0.015 0.000 0.847 248 V CB 1.296 33.097 31.823 -0.037 0.000 0.990 248 V HN 0.606 nan 8.190 nan 0.000 0.444 249 V N 6.055 126.005 119.914 0.060 0.000 2.350 249 V HA 0.484 4.603 4.120 -0.000 0.000 0.276 249 V C -0.300 175.742 176.094 -0.087 0.000 1.028 249 V CA -0.303 62.074 62.300 0.129 0.000 0.860 249 V CB 0.885 32.902 31.823 0.323 0.000 0.990 249 V HN 0.610 nan 8.190 nan 0.000 0.453 250 F N 5.527 125.543 119.950 0.110 0.000 2.457 250 F HA 0.482 5.009 4.527 0.000 0.000 0.330 250 F C -1.243 174.600 175.800 0.072 0.000 1.069 250 F CA -1.953 56.102 58.000 0.093 0.000 1.009 250 F CB 1.379 40.536 39.000 0.262 0.000 1.276 250 F HN 0.313 nan 8.300 nan 0.000 0.492 251 P HA -0.121 nan 4.420 nan 0.000 0.218 251 P C 1.086 178.440 177.300 0.089 0.000 1.149 251 P CA 1.779 64.965 63.100 0.145 0.000 0.817 251 P CB 0.136 31.901 31.700 0.109 0.000 0.785 252 S N -3.315 112.442 115.700 0.095 0.000 2.502 252 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 252 S C 0.818 175.252 174.600 -0.277 0.000 1.061 252 S CA 0.105 58.250 58.200 -0.092 0.000 0.935 252 S CB -0.499 62.643 63.200 -0.096 0.000 0.809 252 S HN 0.098 nan 8.310 nan 0.000 0.510 253 H N -0.179 118.962 119.070 0.119 0.000 2.747 253 H HA 0.594 5.147 4.556 -0.005 0.000 0.371 253 H C -1.272 174.064 175.328 0.014 0.000 1.161 253 H CA -0.810 55.232 56.048 -0.010 0.000 1.167 253 H CB 1.839 31.518 29.762 -0.138 0.000 1.732 253 H HN 0.178 nan 8.280 nan 0.000 0.544 254 I N 2.269 122.826 120.570 -0.020 0.000 2.433 254 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 254 I C -0.806 175.216 176.117 -0.158 0.000 1.001 254 I CA -0.464 60.840 61.300 0.008 0.000 1.119 254 I CB 1.152 39.169 38.000 0.028 0.000 1.289 254 I HN 0.232 nan 8.210 nan 0.000 0.438 255 F N 5.159 125.156 119.950 0.078 0.000 2.492 255 F HA 0.688 5.218 4.527 0.004 0.000 0.327 255 F C -0.145 175.671 175.800 0.026 0.000 1.079 255 F CA -0.815 57.210 58.000 0.041 0.000 0.967 255 F CB 1.935 40.949 39.000 0.023 0.000 1.169 255 F HN -0.040 nan 8.300 nan 0.000 0.472 256 V N 2.133 122.175 119.914 0.214 0.000 2.612 256 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 256 V C -0.838 175.309 176.094 0.089 0.000 1.059 256 V CA -0.946 61.424 62.300 0.116 0.000 0.886 256 V CB 1.643 33.502 31.823 0.061 0.000 1.007 256 V HN 0.902 nan 8.190 nan 0.000 0.426 257 A N 4.021 126.878 122.820 0.061 0.000 2.318 257 A HA 0.846 5.166 4.320 -0.000 0.000 0.324 257 A C -0.525 177.084 177.584 0.042 0.000 1.170 257 A CA -0.559 51.431 52.037 -0.078 0.000 0.810 257 A CB 1.031 19.834 19.000 -0.328 0.000 1.198 257 A HN 0.724 nan 8.150 nan 0.000 0.484 258 N N 1.065 119.786 118.700 0.035 0.000 2.295 258 N HA 0.445 5.185 4.740 -0.000 0.000 0.293 258 N C -1.897 173.825 175.510 0.354 0.000 1.040 258 N CA -0.180 52.997 53.050 0.211 0.000 0.840 258 N CB 1.971 40.527 38.487 0.115 0.000 1.468 258 N HN 0.760 nan 8.380 nan 0.000 0.478 259 C N 3.635 123.217 119.300 0.470 0.000 2.660 259 C HA 0.870 5.330 4.460 -0.000 0.000 0.336 259 C C 0.367 175.572 174.990 0.358 0.000 1.058 259 C CA 0.793 60.061 59.018 0.416 0.000 1.368 259 C CB -0.749 27.268 27.740 0.462 0.000 1.884 259 C HN 1.021 nan 8.230 nan 0.000 0.454 260 G N 5.514 114.602 108.800 0.481 0.000 2.280 260 G HA2 0.104 4.064 3.960 -0.000 0.000 0.277 260 G HA3 0.104 4.064 3.960 -0.000 0.000 0.277 260 G C -0.370 174.679 174.900 0.249 0.000 1.288 260 G CA 0.341 45.630 45.100 0.315 0.000 1.075 260 G HN 0.880 nan 8.290 nan 0.000 0.480 261 D N -0.123 120.384 120.400 0.178 0.000 2.368 261 D HA 0.407 5.047 4.640 -0.000 0.000 0.218 261 D C 1.149 177.540 176.300 0.152 0.000 1.112 261 D CA 0.587 54.662 54.000 0.126 0.000 0.834 261 D CB 0.409 41.282 40.800 0.121 0.000 0.953 261 D HN 0.433 nan 8.370 nan 0.000 0.505 262 S N 0.200 116.003 115.700 0.172 0.000 2.617 262 S HA 0.432 4.901 4.470 -0.000 0.000 0.259 262 S C 0.143 174.814 174.600 0.118 0.000 1.301 262 S CA -0.557 57.766 58.200 0.204 0.000 0.984 262 S CB 1.069 64.374 63.200 0.176 0.000 0.954 262 S HN 0.311 nan 8.310 nan 0.000 0.572 263 R N -0.482 120.112 120.500 0.158 0.000 2.629 263 R HA 0.563 4.903 4.340 -0.000 0.000 0.266 263 R C -2.030 174.283 176.300 0.022 0.000 1.051 263 R CA -0.523 55.526 56.100 -0.085 0.000 0.895 263 R CB 1.244 31.160 30.300 -0.640 0.000 1.246 263 R HN 0.699 nan 8.270 nan 0.000 0.459 264 A N 2.729 125.510 122.820 -0.065 0.000 2.350 264 A HA 0.738 5.058 4.320 -0.000 0.000 0.324 264 A C -1.223 176.311 177.584 -0.083 0.000 1.118 264 A CA -0.565 51.470 52.037 -0.005 0.000 0.783 264 A CB 1.827 20.831 19.000 0.006 0.000 1.236 264 A HN 0.326 nan 8.150 nan 0.000 0.457 265 V N 2.479 122.384 119.914 -0.015 0.000 2.686 265 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 265 V C -1.092 175.007 176.094 0.010 0.000 1.065 265 V CA -0.516 61.762 62.300 -0.037 0.000 0.894 265 V CB 1.659 33.466 31.823 -0.027 0.000 1.004 265 V HN 0.861 nan 8.190 nan 0.000 0.424 266 L N 5.066 126.283 121.223 -0.010 0.000 2.287 266 L HA 0.611 4.951 4.340 -0.000 0.000 0.287 266 L C -0.199 176.672 176.870 0.002 0.000 1.022 266 L CA 0.040 54.878 54.840 -0.003 0.000 0.814 266 L CB 1.010 43.062 42.059 -0.012 0.000 1.217 266 L HN 0.803 nan 8.230 nan 0.000 0.420 267 c N 5.076 123.682 118.600 0.011 0.000 2.252 267 c HA 0.381 4.950 4.570 -0.000 0.000 0.342 267 c C 0.862 174.954 174.090 0.002 0.000 1.110 267 c CA -0.662 55.674 56.329 0.012 0.000 1.581 267 c CB -1.346 41.176 42.510 0.020 0.000 2.087 267 c HN 0.770 nan 8.230 nan 0.000 0.500 268 R N 2.595 123.093 120.500 -0.003 0.000 2.755 268 R HA 0.460 4.799 4.340 -0.000 0.000 0.268 268 R C 1.266 177.563 176.300 -0.005 0.000 1.295 268 R CA 0.836 56.932 56.100 -0.007 0.000 1.379 268 R CB -0.460 29.832 30.300 -0.012 0.000 1.170 268 R HN 1.055 nan 8.270 nan 0.000 0.584 269 G N 3.100 111.898 108.800 -0.003 0.000 2.675 269 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.312 269 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.312 269 G C 0.745 175.644 174.900 -0.000 0.000 1.186 269 G CA 0.553 45.651 45.100 -0.003 0.000 0.965 269 G HN 0.558 nan 8.290 nan 0.000 0.548 270 K N 1.187 121.586 120.400 -0.002 0.000 2.057 270 K HA 0.086 4.405 4.320 -0.000 0.000 0.206 270 K C 1.646 178.247 176.600 0.002 0.000 1.050 270 K CA 1.554 57.841 56.287 0.000 0.000 0.935 270 K CB -0.348 32.151 32.500 -0.002 0.000 0.715 270 K HN 0.784 nan 8.250 nan 0.000 0.439 271 T N -1.235 113.318 114.554 -0.001 0.000 2.907 271 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 271 T C -0.402 174.298 174.700 -0.001 0.000 1.004 271 T CA -1.107 60.991 62.100 -0.002 0.000 1.063 271 T CB 1.877 70.741 68.868 -0.008 0.000 0.992 271 T HN 0.095 nan 8.240 nan 0.000 0.483 272 A N 3.732 126.552 122.820 -0.001 0.000 2.256 272 A HA 0.661 4.980 4.320 -0.000 0.000 0.317 272 A C -0.200 177.371 177.584 -0.021 0.000 1.318 272 A CA -0.915 51.121 52.037 -0.002 0.000 0.894 272 A CB -0.014 18.992 19.000 0.011 0.000 1.165 272 A HN 0.896 nan 8.150 nan 0.000 0.525 273 L N 4.469 125.676 121.223 -0.027 0.000 2.280 273 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 273 L C -2.401 174.430 176.870 -0.065 0.000 1.023 273 L CA -2.088 52.727 54.840 -0.042 0.000 0.819 273 L CB 1.835 43.875 42.059 -0.033 0.000 1.212 273 L HN 0.419 nan 8.230 nan 0.000 0.420 274 P HA 0.087 nan 4.420 nan 0.000 0.267 274 P C 0.171 177.412 177.300 -0.098 0.000 1.205 274 P CA 0.035 63.054 63.100 -0.134 0.000 0.765 274 P CB 0.735 32.340 31.700 -0.158 0.000 0.828 275 L N 1.504 122.671 121.223 -0.094 0.000 2.857 275 L HA 0.233 4.573 4.340 -0.000 0.000 0.249 275 L C 0.438 177.272 176.870 -0.060 0.000 1.172 275 L CA 0.140 54.945 54.840 -0.059 0.000 0.980 275 L CB 0.049 42.086 42.059 -0.036 0.000 1.299 275 L HN 0.485 nan 8.230 nan 0.000 0.535 276 S N -1.492 114.148 115.700 -0.100 0.000 2.587 276 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 276 S C -1.058 173.441 174.600 -0.169 0.000 1.154 276 S CA -0.741 57.392 58.200 -0.112 0.000 0.824 276 S CB 2.506 65.653 63.200 -0.088 0.000 1.118 276 S HN -0.219 nan 8.310 nan 0.000 0.462 277 V N 1.829 121.622 119.914 -0.203 0.000 2.638 277 V HA 0.437 4.557 4.120 -0.000 0.000 0.306 277 V C -1.047 174.847 176.094 -0.334 0.000 1.052 277 V CA -0.826 61.337 62.300 -0.228 0.000 0.885 277 V CB 1.878 33.598 31.823 -0.172 0.000 0.999 277 V HN 0.990 nan 8.190 nan 0.000 0.424 278 D N 2.151 122.405 120.400 -0.243 0.000 2.493 278 D HA 0.066 4.705 4.640 -0.000 0.000 0.240 278 D C 0.113 176.295 176.300 -0.196 0.000 1.142 278 D CA 0.395 54.279 54.000 -0.192 0.000 0.872 278 D CB 0.505 41.257 40.800 -0.080 0.000 1.173 278 D HN 0.609 nan 8.370 nan 0.000 0.467 279 H N 1.913 120.995 119.070 0.021 0.000 3.045 279 H HA 0.094 4.650 4.556 -0.000 0.000 0.254 279 H C 0.102 175.442 175.328 0.019 0.000 1.747 279 H CA -0.295 55.767 56.048 0.023 0.000 1.444 279 H CB 0.212 29.997 29.762 0.038 0.000 1.778 279 H HN -0.174 nan 8.280 nan 0.000 0.544 280 K N 2.485 122.937 120.400 0.087 0.000 2.143 280 K HA 0.127 4.447 4.320 -0.000 0.000 0.272 280 K C -1.843 174.785 176.600 0.048 0.000 1.001 280 K CA -2.584 53.737 56.287 0.058 0.000 0.915 280 K CB 1.303 33.822 32.500 0.031 0.000 1.047 280 K HN 0.238 nan 8.250 nan 0.000 0.458 281 P HA -0.078 nan 4.420 nan 0.000 0.230 281 P C 0.411 177.714 177.300 0.005 0.000 1.158 281 P CA 0.805 63.910 63.100 0.009 0.000 0.769 281 P CB 0.384 32.077 31.700 -0.012 0.000 0.807 282 D N -0.482 119.926 120.400 0.014 0.000 2.117 282 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 282 D C 0.827 177.132 176.300 0.008 0.000 0.987 282 D CA 0.663 54.669 54.000 0.011 0.000 0.829 282 D CB -0.351 40.458 40.800 0.014 0.000 0.961 282 D HN -0.002 nan 8.370 nan 0.000 0.460 283 R N 1.218 121.725 120.500 0.012 0.000 2.494 283 R HA -0.079 4.261 4.340 -0.000 0.000 0.291 283 R C 1.379 177.684 176.300 0.009 0.000 0.953 283 R CA 0.195 56.300 56.100 0.010 0.000 1.098 283 R CB 0.332 30.642 30.300 0.017 0.000 0.911 283 R HN 0.271 nan 8.270 nan 0.000 0.407 284 E N 2.856 123.059 120.200 0.004 0.000 2.097 284 E HA -0.306 4.043 4.350 -0.000 0.000 0.196 284 E C 0.988 177.591 176.600 0.005 0.000 1.000 284 E CA 2.046 58.448 56.400 0.002 0.000 0.804 284 E CB 0.149 29.850 29.700 0.001 0.000 0.740 284 E HN 0.719 nan 8.360 nan 0.000 0.454 285 D N 0.112 120.519 120.400 0.011 0.000 2.144 285 D HA -0.209 4.430 4.640 -0.000 0.000 0.200 285 D C 1.616 177.928 176.300 0.020 0.000 0.978 285 D CA 0.920 54.930 54.000 0.016 0.000 0.833 285 D CB -0.453 40.360 40.800 0.023 0.000 0.961 285 D HN 0.215 nan 8.370 nan 0.000 0.470 286 E N 0.929 121.146 120.200 0.028 0.000 2.107 286 E HA -0.010 4.339 4.350 -0.000 0.000 0.191 286 E C 2.263 178.864 176.600 0.001 0.000 0.982 286 E CA 0.955 57.372 56.400 0.028 0.000 0.809 286 E CB -0.299 29.432 29.700 0.051 0.000 0.756 286 E HN 0.425 nan 8.360 nan 0.000 0.459 287 A N 1.664 124.482 122.820 -0.005 0.000 1.902 287 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 287 A C 2.434 180.003 177.584 -0.025 0.000 1.181 287 A CA 2.118 54.142 52.037 -0.022 0.000 0.623 287 A CB -0.590 18.401 19.000 -0.016 0.000 0.818 287 A HN 0.267 nan 8.150 nan 0.000 0.443 288 A N -0.303 122.510 122.820 -0.012 0.000 1.877 288 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 288 A C 2.276 179.853 177.584 -0.012 0.000 1.186 288 A CA 1.820 53.851 52.037 -0.011 0.000 0.620 288 A CB -0.528 18.471 19.000 -0.003 0.000 0.822 288 A HN 0.578 nan 8.150 nan 0.000 0.443 289 R N -0.429 120.067 120.500 -0.007 0.000 2.081 289 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 289 R C 1.852 178.141 176.300 -0.019 0.000 1.131 289 R CA 1.698 57.795 56.100 -0.005 0.000 0.960 289 R CB -0.322 29.980 30.300 0.005 0.000 0.856 289 R HN 0.422 nan 8.270 nan 0.000 0.436 290 I N 1.766 122.315 120.570 -0.035 0.000 2.163 290 I HA -0.243 3.926 4.170 -0.000 0.000 0.243 290 I C 2.220 178.295 176.117 -0.070 0.000 1.085 290 I CA 1.441 62.702 61.300 -0.066 0.000 1.347 290 I CB -1.202 36.735 38.000 -0.105 0.000 1.044 290 I HN 0.279 nan 8.210 nan 0.000 0.408 291 E N 1.095 121.260 120.200 -0.060 0.000 2.031 291 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 291 E C 2.319 178.905 176.600 -0.024 0.000 0.994 291 E CA 1.561 57.933 56.400 -0.048 0.000 0.800 291 E CB -0.373 29.306 29.700 -0.035 0.000 0.752 291 E HN 0.463 nan 8.360 nan 0.000 0.447 292 A N 1.540 124.351 122.820 -0.015 0.000 1.978 292 A HA -0.097 4.222 4.320 -0.000 0.000 0.220 292 A C 2.357 179.942 177.584 0.001 0.000 1.170 292 A CA 1.978 54.012 52.037 -0.004 0.000 0.636 292 A CB -0.476 18.524 19.000 -0.001 0.000 0.810 292 A HN 0.265 nan 8.150 nan 0.000 0.448 293 A N -2.244 120.575 122.820 -0.002 0.000 2.119 293 A HA 0.378 4.698 4.320 -0.000 0.000 0.216 293 A C 1.876 179.473 177.584 0.021 0.000 1.152 293 A CA 1.468 53.510 52.037 0.008 0.000 0.708 293 A CB -0.658 18.344 19.000 0.004 0.000 0.805 293 A HN 1.850 nan 8.150 nan 0.000 0.460 294 G N -2.755 106.053 108.800 0.015 0.000 2.192 294 G HA2 0.030 3.990 3.960 -0.000 0.000 0.193 294 G HA3 0.030 3.990 3.960 -0.000 0.000 0.193 294 G C 0.703 175.638 174.900 0.058 0.000 0.999 294 G CA 0.166 45.291 45.100 0.042 0.000 0.659 294 G HN 1.264 nan 8.290 nan 0.000 0.503 295 G N -0.548 108.234 108.800 -0.031 0.000 2.525 295 G HA2 0.631 4.591 3.960 -0.000 0.000 0.287 295 G HA3 0.631 4.591 3.960 -0.000 0.000 0.287 295 G C -0.362 174.293 174.900 -0.409 0.000 1.350 295 G CA -0.059 44.886 45.100 -0.258 0.000 1.039 295 G HN 0.459 nan 8.290 nan 0.000 0.513 296 K N -1.107 118.797 120.400 -0.826 0.000 2.550 296 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 296 K C -1.345 174.980 176.600 -0.457 0.000 0.943 296 K CA -0.574 55.416 56.287 -0.496 0.000 0.806 296 K CB 2.635 34.939 32.500 -0.326 0.000 1.289 296 K HN 0.274 nan 8.250 nan 0.000 0.435 297 V N 5.231 125.007 119.914 -0.229 0.000 2.439 297 V HA 0.502 4.622 4.120 -0.000 0.000 0.282 297 V C -0.113 175.947 176.094 -0.058 0.000 1.039 297 V CA -0.506 61.711 62.300 -0.138 0.000 0.913 297 V CB 1.138 32.910 31.823 -0.086 0.000 0.983 297 V HN 0.602 nan 8.190 nan 0.000 0.460 298 I N 3.404 123.970 120.570 -0.007 0.000 2.499 298 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 298 I C -0.453 175.746 176.117 0.137 0.000 1.048 298 I CA -0.814 60.533 61.300 0.077 0.000 1.062 298 I CB 2.187 40.251 38.000 0.107 0.000 1.238 298 I HN 0.519 nan 8.210 nan 0.000 0.426 299 Q N 6.095 125.977 119.800 0.137 0.000 2.300 299 Q HA 0.061 4.400 4.340 -0.000 0.000 0.262 299 Q C -1.414 174.723 176.000 0.229 0.000 1.109 299 Q CA 0.607 56.489 55.803 0.132 0.000 0.905 299 Q CB 0.490 29.270 28.738 0.069 0.000 1.280 299 Q HN 0.596 nan 8.270 nan 0.000 0.426 300 W N 5.945 127.253 121.300 0.013 0.000 2.113 300 W HA 0.202 4.862 4.660 -0.001 0.000 0.290 300 W C -0.811 175.719 176.519 0.019 0.000 1.033 300 W CA -0.575 56.781 57.345 0.019 0.000 1.156 300 W CB 0.067 29.544 29.460 0.028 0.000 1.109 300 W HN 0.889 nan 8.180 nan 0.000 0.290 301 N N 2.793 121.521 118.700 0.046 0.000 2.771 301 N HA -0.089 4.651 4.740 -0.000 0.000 0.249 301 N C -0.107 175.458 175.510 0.092 0.000 1.069 301 N CA 2.398 55.484 53.050 0.060 0.000 0.688 301 N CB -0.996 37.567 38.487 0.128 0.000 0.928 301 N HN 0.998 nan 8.380 nan 0.000 0.551 302 G N -1.256 107.587 108.800 0.070 0.000 2.699 302 G HA2 0.331 4.291 3.960 -0.000 0.000 0.686 302 G HA3 0.331 4.291 3.960 -0.000 0.000 0.686 302 G C -0.051 174.900 174.900 0.085 0.000 1.301 302 G CA -0.079 45.061 45.100 0.066 0.000 0.816 302 G HN 1.198 nan 8.290 nan 0.000 0.595 303 A N 1.079 123.936 122.820 0.061 0.000 2.491 303 A HA 0.689 5.009 4.320 -0.000 0.000 0.261 303 A C 0.888 178.502 177.584 0.050 0.000 1.101 303 A CA 0.738 52.807 52.037 0.054 0.000 0.772 303 A CB 0.158 19.177 19.000 0.031 0.000 1.043 303 A HN 0.891 nan 8.150 nan 0.000 0.501 304 R N 1.629 122.160 120.500 0.051 0.000 2.651 304 R HA 0.437 4.777 4.340 -0.000 0.000 0.278 304 R C -1.374 174.918 176.300 -0.013 0.000 1.010 304 R CA -0.937 55.182 56.100 0.031 0.000 0.896 304 R CB 2.193 32.533 30.300 0.066 0.000 1.211 304 R HN 0.451 nan 8.270 nan 0.000 0.456 305 V N 4.534 124.425 119.914 -0.038 0.000 2.450 305 V HA 0.026 4.145 4.120 -0.000 0.000 0.281 305 V C 0.311 176.397 176.094 -0.013 0.000 1.019 305 V CA 0.631 62.865 62.300 -0.111 0.000 1.062 305 V CB -0.594 31.170 31.823 -0.099 0.000 0.979 305 V HN 0.772 nan 8.190 nan 0.000 0.477 306 F N 3.629 123.549 119.950 -0.049 0.000 3.057 306 F HA -0.238 4.289 4.527 0.000 0.000 0.287 306 F C 1.684 177.413 175.800 -0.119 0.000 0.834 306 F CA 1.397 59.355 58.000 -0.070 0.000 1.147 306 F CB -1.780 37.180 39.000 -0.067 0.000 1.245 306 F HN 0.875 nan 8.300 nan 0.000 0.509 307 G N -1.733 107.075 108.800 0.013 0.000 2.257 307 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 307 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 307 G C 0.905 175.758 174.900 -0.077 0.000 0.984 307 G CA 0.587 45.627 45.100 -0.100 0.000 0.626 307 G HN 0.651 nan 8.290 nan 0.000 0.540 308 V N -0.241 119.679 119.914 0.010 0.000 2.391 308 V HA 0.444 4.564 4.120 -0.000 0.000 0.237 308 V C 1.287 177.408 176.094 0.044 0.000 1.046 308 V CA 1.517 63.841 62.300 0.040 0.000 1.053 308 V CB -0.155 31.738 31.823 0.117 0.000 0.704 308 V HN 0.349 nan 8.190 nan 0.000 0.475 309 L N 0.093 121.331 121.223 0.025 0.000 2.309 309 L HA 0.672 5.012 4.340 -0.000 0.000 0.282 309 L C 0.842 177.699 176.870 -0.022 0.000 1.036 309 L CA 0.138 54.962 54.840 -0.026 0.000 0.806 309 L CB 1.392 43.413 42.059 -0.064 0.000 1.220 309 L HN 0.132 nan 8.230 nan 0.000 0.429 310 A N 6.459 129.258 122.820 -0.034 0.000 2.302 310 A HA 0.309 4.628 4.320 -0.000 0.000 0.219 310 A C 0.282 177.869 177.584 0.005 0.000 1.243 310 A CA 0.287 52.323 52.037 -0.001 0.000 0.856 310 A CB -0.769 18.241 19.000 0.017 0.000 0.893 310 A HN 0.715 nan 8.150 nan 0.000 0.491 311 M N -3.098 116.497 119.600 -0.009 0.000 2.531 311 M HA 0.467 4.947 4.480 -0.000 0.000 0.286 311 M C 0.231 176.544 176.300 0.022 0.000 1.232 311 M CA -0.167 55.152 55.300 0.033 0.000 0.877 311 M CB 1.869 34.507 32.600 0.062 0.000 1.726 311 M HN 0.036 nan 8.290 nan 0.000 0.463 312 S N 0.051 115.781 115.700 0.049 0.000 2.548 312 S HA 0.330 4.800 4.470 -0.000 0.000 0.215 312 S C 0.423 175.006 174.600 -0.028 0.000 0.976 312 S CA -0.312 57.895 58.200 0.011 0.000 0.908 312 S CB -0.083 63.135 63.200 0.029 0.000 0.781 312 S HN 0.798 nan 8.310 nan 0.000 0.519 313 R N 0.730 121.215 120.500 -0.026 0.000 2.698 313 R HA 0.670 5.010 4.340 -0.000 0.000 0.275 313 R C -1.358 174.955 176.300 0.022 0.000 1.001 313 R CA -0.175 55.872 56.100 -0.087 0.000 0.896 313 R CB 2.284 32.364 30.300 -0.368 0.000 1.218 313 R HN 0.400 nan 8.270 nan 0.000 0.462 314 S N 1.011 116.734 115.700 0.039 0.000 2.643 314 S HA 0.459 4.929 4.470 -0.000 0.000 0.266 314 S C -1.151 173.481 174.600 0.053 0.000 1.130 314 S CA -1.023 57.237 58.200 0.100 0.000 0.817 314 S CB 0.949 64.263 63.200 0.190 0.000 1.107 314 S HN 0.305 nan 8.310 nan 0.000 0.471 315 I N 2.380 122.967 120.570 0.029 0.000 2.342 315 I HA 0.699 4.869 4.170 -0.000 0.000 0.291 315 I C 1.393 177.497 176.117 -0.022 0.000 1.010 315 I CA 1.554 62.839 61.300 -0.024 0.000 1.308 315 I CB -0.035 37.911 38.000 -0.091 0.000 1.400 315 I HN 1.415 nan 8.210 nan 0.000 0.488 316 G N 6.251 115.041 108.800 -0.017 0.000 2.508 316 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 316 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 316 G C -0.284 174.642 174.900 0.043 0.000 1.287 316 G CA -0.278 44.819 45.100 -0.004 0.000 0.916 316 G HN 0.644 nan 8.290 nan 0.000 0.574 317 D N -0.102 120.361 120.400 0.105 0.000 2.689 317 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 317 D C 1.755 178.072 176.300 0.028 0.000 1.148 317 D CA 1.434 55.520 54.000 0.142 0.000 0.656 317 D CB -0.703 40.148 40.800 0.086 0.000 1.050 317 D HN 0.996 nan 8.370 nan 0.000 0.426 318 R N 0.065 120.620 120.500 0.091 0.000 2.189 318 R HA -0.183 4.157 4.340 -0.000 0.000 0.223 318 R C 2.360 178.695 176.300 0.059 0.000 1.092 318 R CA 1.431 57.559 56.100 0.047 0.000 0.989 318 R CB -0.900 29.426 30.300 0.044 0.000 0.876 318 R HN 0.557 nan 8.270 nan 0.000 0.457 319 Y N 0.063 120.363 120.300 0.000 0.000 2.497 319 Y HA 0.122 4.673 4.550 0.000 0.000 0.292 319 Y C 1.354 177.250 175.900 -0.007 0.000 1.137 319 Y CA 0.441 58.533 58.100 -0.014 0.000 1.285 319 Y CB -0.030 38.417 38.460 -0.023 0.000 0.991 319 Y HN -0.038 nan 8.280 nan 0.000 0.556 320 L N 0.924 121.838 121.223 -0.514 0.000 2.700 320 L HA 0.226 4.566 4.340 -0.000 0.000 0.234 320 L C 0.305 177.113 176.870 -0.103 0.000 1.156 320 L CA -0.125 54.497 54.840 -0.362 0.000 0.946 320 L CB -0.026 41.727 42.059 -0.510 0.000 1.216 320 L HN 0.066 nan 8.230 nan 0.000 0.493 321 K N 0.654 121.016 120.400 -0.064 0.000 2.168 321 K HA 0.164 4.483 4.320 -0.000 0.000 0.258 321 K C -1.462 175.151 176.600 0.022 0.000 1.010 321 K CA -1.378 54.901 56.287 -0.012 0.000 0.929 321 K CB 0.569 33.064 32.500 -0.008 0.000 0.998 321 K HN -0.205 nan 8.250 nan 0.000 0.479 322 P HA 0.060 nan 4.420 nan 0.000 0.249 322 P C 0.485 177.795 177.300 0.017 0.000 1.229 322 P CA 0.426 63.539 63.100 0.022 0.000 0.788 322 P CB 0.440 32.155 31.700 0.025 0.000 1.072 323 S N -0.225 115.496 115.700 0.035 0.000 2.374 323 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 323 S C 1.038 175.624 174.600 -0.024 0.000 1.037 323 S CA 0.874 59.074 58.200 -0.001 0.000 1.024 323 S CB -0.426 62.770 63.200 -0.006 0.000 0.861 323 S HN 0.084 nan 8.310 nan 0.000 0.456 324 I N 2.640 123.193 120.570 -0.028 0.000 2.385 324 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 324 I C 0.103 176.201 176.117 -0.032 0.000 0.988 324 I CA -0.657 60.619 61.300 -0.039 0.000 1.265 324 I CB 0.708 38.677 38.000 -0.052 0.000 1.388 324 I HN 0.212 nan 8.210 nan 0.000 0.480 325 I N 4.903 125.449 120.570 -0.040 0.000 2.892 325 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 325 I C -2.251 173.836 176.117 -0.049 0.000 1.078 325 I CA -1.983 59.294 61.300 -0.038 0.000 1.032 325 I CB 2.774 40.755 38.000 -0.031 0.000 1.229 325 I HN 0.199 nan 8.210 nan 0.000 0.435 326 P HA 0.068 nan 4.420 nan 0.000 0.239 326 P C -0.280 176.990 177.300 -0.050 0.000 1.188 326 P CA 0.256 63.346 63.100 -0.017 0.000 0.794 326 P CB -0.106 31.586 31.700 -0.014 0.000 0.937 327 D N 3.766 124.066 120.400 -0.166 0.000 2.662 327 D HA -0.009 4.630 4.640 -0.000 0.000 0.237 327 D C -1.884 174.283 176.300 -0.223 0.000 1.154 327 D CA 0.061 53.865 54.000 -0.327 0.000 0.861 327 D CB -0.142 40.628 40.800 -0.051 0.000 1.146 327 D HN 0.338 nan 8.370 nan 0.000 0.518 328 P HA 0.175 nan 4.420 nan 0.000 0.285 328 P C -0.595 176.736 177.300 0.052 0.000 1.269 328 P CA -0.736 62.248 63.100 -0.194 0.000 0.844 328 P CB 1.216 32.469 31.700 -0.746 0.000 1.094 329 E N 0.671 120.957 120.200 0.143 0.000 2.289 329 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 329 E C -0.387 176.251 176.600 0.062 0.000 1.032 329 E CA -0.483 56.001 56.400 0.139 0.000 0.854 329 E CB 1.028 30.821 29.700 0.155 0.000 1.046 329 E HN 0.183 nan 8.360 nan 0.000 0.409 330 V N 2.628 122.587 119.914 0.075 0.000 2.540 330 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 330 V C 0.220 176.361 176.094 0.079 0.000 1.035 330 V CA -0.681 61.663 62.300 0.073 0.000 0.873 330 V CB 1.847 33.729 31.823 0.098 0.000 0.992 330 V HN 0.852 nan 8.190 nan 0.000 0.428 331 T N 1.305 115.911 114.554 0.085 0.000 2.906 331 T HA 0.913 5.263 4.350 -0.000 0.000 0.295 331 T C -0.630 174.103 174.700 0.054 0.000 1.061 331 T CA -0.536 61.598 62.100 0.056 0.000 1.000 331 T CB 2.178 71.057 68.868 0.018 0.000 1.103 331 T HN 1.178 nan 8.240 nan 0.000 0.486 332 A N 1.506 124.316 122.820 -0.016 0.000 2.386 332 A HA 0.885 5.205 4.320 -0.000 0.000 0.311 332 A C -0.378 177.150 177.584 -0.093 0.000 1.068 332 A CA -0.780 51.154 52.037 -0.173 0.000 0.743 332 A CB 1.605 20.430 19.000 -0.291 0.000 1.258 332 A HN 1.907 nan 8.150 nan 0.000 0.429 333 V N -0.561 119.297 119.914 -0.093 0.000 2.760 333 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 333 V C -0.304 175.784 176.094 -0.011 0.000 1.077 333 V CA -1.035 61.248 62.300 -0.028 0.000 0.910 333 V CB 1.567 33.367 31.823 -0.038 0.000 1.008 333 V HN 0.983 nan 8.190 nan 0.000 0.424 334 K N 3.884 124.265 120.400 -0.031 0.000 2.339 334 K HA 0.361 4.680 4.320 -0.000 0.000 0.286 334 K C 0.195 176.687 176.600 -0.180 0.000 1.050 334 K CA -0.425 55.713 56.287 -0.248 0.000 0.956 334 K CB 0.591 32.988 32.500 -0.172 0.000 0.990 334 K HN 0.824 nan 8.250 nan 0.000 0.475 335 R N 1.630 122.003 120.500 -0.211 0.000 2.738 335 R HA 0.172 4.512 4.340 -0.000 0.000 0.268 335 R C -0.142 176.102 176.300 -0.095 0.000 1.062 335 R CA -0.326 55.709 56.100 -0.109 0.000 1.158 335 R CB 0.763 31.019 30.300 -0.072 0.000 1.046 335 R HN 0.533 nan 8.270 nan 0.000 0.493 336 V N -1.748 118.132 119.914 -0.056 0.000 3.087 336 V HA 0.231 4.351 4.120 -0.000 0.000 0.306 336 V C 0.677 176.754 176.094 -0.029 0.000 1.187 336 V CA -1.155 61.118 62.300 -0.045 0.000 0.999 336 V CB 2.078 33.877 31.823 -0.040 0.000 1.049 336 V HN 0.868 nan 8.190 nan 0.000 0.431 337 K N -0.048 120.337 120.400 -0.024 0.000 2.360 337 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 337 K C 1.022 177.613 176.600 -0.015 0.000 1.046 337 K CA 2.083 58.360 56.287 -0.017 0.000 0.940 337 K CB -0.036 32.455 32.500 -0.015 0.000 0.748 337 K HN 0.723 nan 8.250 nan 0.000 0.465 338 E N 1.513 121.703 120.200 -0.016 0.000 2.285 338 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 338 E C -0.307 176.286 176.600 -0.012 0.000 0.997 338 E CA 0.555 56.947 56.400 -0.014 0.000 0.845 338 E CB -0.092 29.599 29.700 -0.014 0.000 0.782 338 E HN 0.349 nan 8.360 nan 0.000 0.491 339 D N 0.787 121.179 120.400 -0.013 0.000 2.424 339 D HA -0.010 4.629 4.640 -0.000 0.000 0.244 339 D C 0.402 176.699 176.300 -0.006 0.000 1.134 339 D CA 0.332 54.327 54.000 -0.009 0.000 0.881 339 D CB 0.961 41.756 40.800 -0.009 0.000 1.191 339 D HN 0.030 nan 8.370 nan 0.000 0.445 340 D N 0.180 120.578 120.400 -0.004 0.000 2.566 340 D HA 0.054 4.694 4.640 -0.000 0.000 0.253 340 D C 0.745 177.044 176.300 -0.001 0.000 0.992 340 D CA 0.608 54.606 54.000 -0.003 0.000 0.940 340 D CB 0.561 41.361 40.800 0.000 0.000 1.095 340 D HN 0.563 nan 8.370 nan 0.000 0.480 341 C N -0.385 118.915 119.300 0.000 0.000 3.306 341 C HA 0.752 5.212 4.460 -0.000 0.000 0.335 341 C C -1.626 173.360 174.990 -0.006 0.000 1.382 341 C CA -1.229 57.786 59.018 -0.006 0.000 1.254 341 C CB 0.961 28.698 27.740 -0.005 0.000 1.555 341 C HN 0.183 nan 8.230 nan 0.000 0.463 342 L N 1.369 122.576 121.223 -0.027 0.000 2.362 342 L HA 0.857 5.197 4.340 -0.000 0.000 0.275 342 L C -0.898 175.952 176.870 -0.032 0.000 0.998 342 L CA -0.821 54.004 54.840 -0.027 0.000 0.820 342 L CB 1.202 43.234 42.059 -0.046 0.000 1.270 342 L HN 0.779 nan 8.230 nan 0.000 0.415 343 I N 5.907 126.497 120.570 0.032 0.000 2.406 343 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 343 I C -0.875 175.323 176.117 0.135 0.000 0.999 343 I CA -0.524 60.824 61.300 0.080 0.000 1.124 343 I CB 1.653 39.752 38.000 0.166 0.000 1.289 343 I HN 0.423 nan 8.210 nan 0.000 0.441 344 L N 6.148 127.423 121.223 0.086 0.000 2.322 344 L HA 0.910 5.250 4.340 -0.000 0.000 0.281 344 L C -0.197 176.756 176.870 0.138 0.000 1.014 344 L CA -0.502 54.409 54.840 0.118 0.000 0.815 344 L CB 1.758 43.823 42.059 0.010 0.000 1.247 344 L HN 0.737 nan 8.230 nan 0.000 0.421 345 A N 1.576 124.554 122.820 0.263 0.000 2.604 345 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 345 A C -0.481 177.247 177.584 0.241 0.000 1.067 345 A CA -0.555 51.554 52.037 0.122 0.000 0.683 345 A CB 1.790 20.640 19.000 -0.250 0.000 1.281 345 A HN 0.661 nan 8.150 nan 0.000 0.407 346 S N 0.183 115.925 115.700 0.070 0.000 2.614 346 S HA 0.353 4.822 4.470 -0.000 0.000 0.265 346 S C 0.666 175.332 174.600 0.110 0.000 1.303 346 S CA 0.367 58.640 58.200 0.122 0.000 1.000 346 S CB 0.862 64.102 63.200 0.067 0.000 0.935 346 S HN 0.985 nan 8.310 nan 0.000 0.551 347 D N 0.550 121.080 120.400 0.217 0.000 2.354 347 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 347 D C 1.666 178.010 176.300 0.073 0.000 0.970 347 D CA 1.139 55.283 54.000 0.240 0.000 0.905 347 D CB -0.851 40.071 40.800 0.203 0.000 0.903 347 D HN 0.666 nan 8.370 nan 0.000 0.508 348 G N 0.102 108.905 108.800 0.005 0.000 2.448 348 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 348 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 348 G C 1.615 176.445 174.900 -0.117 0.000 1.127 348 G CA 0.934 46.014 45.100 -0.033 0.000 0.766 348 G HN 0.348 nan 8.290 nan 0.000 0.552 349 V N -0.752 118.994 119.914 -0.280 0.000 2.374 349 V HA -0.010 4.110 4.120 -0.000 0.000 0.241 349 V C 2.338 178.203 176.094 -0.382 0.000 1.034 349 V CA 1.189 63.218 62.300 -0.452 0.000 1.037 349 V CB -0.667 30.657 31.823 -0.833 0.000 0.682 349 V HN 0.598 nan 8.190 nan 0.000 0.463 350 W N 0.450 121.761 121.300 0.019 0.000 2.465 350 W HA -0.093 4.570 4.660 0.004 0.000 0.268 350 W C 1.990 178.519 176.519 0.016 0.000 1.242 350 W CA 0.530 57.884 57.345 0.015 0.000 1.248 350 W CB -0.421 29.047 29.460 0.013 0.000 1.118 350 W HN 0.271 nan 8.180 nan 0.000 0.587 351 D N -0.130 120.373 120.400 0.172 0.000 2.264 351 D HA -0.127 4.512 4.640 -0.000 0.000 0.208 351 D C 1.997 178.343 176.300 0.076 0.000 0.966 351 D CA 1.474 55.542 54.000 0.114 0.000 0.864 351 D CB -0.279 40.567 40.800 0.078 0.000 0.933 351 D HN 0.228 nan 8.370 nan 0.000 0.499 352 V N -2.208 117.734 119.914 0.048 0.000 3.253 352 V HA 0.404 4.523 4.120 -0.000 0.000 0.320 352 V C 0.068 176.183 176.094 0.035 0.000 1.442 352 V CA -0.461 61.857 62.300 0.030 0.000 1.097 352 V CB -0.735 31.090 31.823 0.003 0.000 1.008 352 V HN 0.076 nan 8.190 nan 0.000 0.463 353 M N -0.285 119.358 119.600 0.071 0.000 2.490 353 M HA 0.636 5.116 4.480 -0.000 0.000 0.286 353 M C -0.502 175.921 176.300 0.205 0.000 1.185 353 M CA -0.043 55.312 55.300 0.092 0.000 0.912 353 M CB 1.701 34.321 32.600 0.034 0.000 1.744 353 M HN 0.144 nan 8.290 nan 0.000 0.494 354 T N -2.253 112.408 114.554 0.178 0.000 2.788 354 T HA 0.328 4.678 4.350 -0.000 0.000 0.280 354 T C 0.376 175.236 174.700 0.267 0.000 0.984 354 T CA 0.022 62.239 62.100 0.195 0.000 0.972 354 T CB 0.750 69.679 68.868 0.102 0.000 1.039 354 T HN 0.689 nan 8.240 nan 0.000 0.530 355 D N 0.527 121.034 120.400 0.178 0.000 2.084 355 D HA -0.077 4.562 4.640 -0.000 0.000 0.194 355 D C 2.021 178.403 176.300 0.136 0.000 0.990 355 D CA 1.387 55.478 54.000 0.151 0.000 0.826 355 D CB -0.289 40.494 40.800 -0.028 0.000 0.971 355 D HN 0.677 nan 8.370 nan 0.000 0.453 356 E N 0.962 121.210 120.200 0.081 0.000 2.049 356 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 356 E C 1.955 178.597 176.600 0.070 0.000 1.007 356 E CA 1.071 57.506 56.400 0.059 0.000 0.809 356 E CB -0.219 29.505 29.700 0.039 0.000 0.749 356 E HN 0.412 nan 8.360 nan 0.000 0.450 357 E N -0.083 120.166 120.200 0.081 0.000 2.038 357 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 357 E C 2.027 178.672 176.600 0.074 0.000 1.000 357 E CA 1.143 57.585 56.400 0.069 0.000 0.803 357 E CB -0.178 29.562 29.700 0.066 0.000 0.750 357 E HN 0.249 nan 8.360 nan 0.000 0.448 358 A N 0.527 123.415 122.820 0.113 0.000 1.917 358 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 358 A C 2.522 180.159 177.584 0.089 0.000 1.182 358 A CA 1.642 53.736 52.037 0.094 0.000 0.633 358 A CB -1.121 17.971 19.000 0.154 0.000 0.819 358 A HN 0.543 nan 8.150 nan 0.000 0.448 359 c N -0.806 117.857 118.600 0.105 0.000 2.436 359 c HA -0.072 4.498 4.570 -0.000 0.000 0.277 359 c C 2.760 176.877 174.090 0.045 0.000 1.241 359 c CA 1.216 57.589 56.329 0.073 0.000 1.721 359 c CB -1.038 41.510 42.510 0.064 0.000 2.043 359 c HN 0.617 nan 8.230 nan 0.000 0.472 360 E N 0.101 120.325 120.200 0.040 0.000 2.150 360 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 360 E C 1.882 178.493 176.600 0.018 0.000 0.985 360 E CA 1.098 57.513 56.400 0.025 0.000 0.814 360 E CB -0.465 29.248 29.700 0.022 0.000 0.752 360 E HN 0.676 nan 8.360 nan 0.000 0.466 361 M N 0.659 120.272 119.600 0.023 0.000 2.200 361 M HA -0.000 4.480 4.480 -0.000 0.000 0.265 361 M C 1.998 178.303 176.300 0.008 0.000 1.066 361 M CA 1.594 56.901 55.300 0.012 0.000 1.127 361 M CB -0.086 32.528 32.600 0.024 0.000 1.379 361 M HN 0.006 nan 8.290 nan 0.000 0.420 362 A N 0.064 122.897 122.820 0.021 0.000 1.898 362 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 362 A C 2.216 179.810 177.584 0.018 0.000 1.183 362 A CA 1.374 53.423 52.037 0.021 0.000 0.622 362 A CB -0.533 18.484 19.000 0.027 0.000 0.824 362 A HN 0.543 nan 8.150 nan 0.000 0.444 363 R N -0.190 120.322 120.500 0.019 0.000 2.094 363 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 363 R C 2.376 178.688 176.300 0.020 0.000 1.137 363 R CA 2.026 58.138 56.100 0.019 0.000 0.943 363 R CB -0.309 30.000 30.300 0.015 0.000 0.850 363 R HN 0.586 nan 8.270 nan 0.000 0.433 364 K N 0.240 120.643 120.400 0.006 0.000 2.032 364 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 364 K C 2.230 178.826 176.600 -0.008 0.000 1.048 364 K CA 1.485 57.769 56.287 -0.005 0.000 0.927 364 K CB -0.008 32.477 32.500 -0.025 0.000 0.712 364 K HN -0.123 nan 8.250 nan 0.000 0.441 365 R N 1.155 121.636 120.500 -0.032 0.000 2.081 365 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 365 R C 1.981 178.317 176.300 0.060 0.000 1.131 365 R CA 1.532 57.599 56.100 -0.054 0.000 0.960 365 R CB -0.452 29.797 30.300 -0.085 0.000 0.856 365 R HN 0.329 nan 8.270 nan 0.000 0.436 366 I N -0.159 120.461 120.570 0.083 0.000 2.252 366 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 366 I C 2.039 178.340 176.117 0.307 0.000 1.102 366 I CA 0.938 62.343 61.300 0.175 0.000 1.385 366 I CB -0.258 37.814 38.000 0.120 0.000 1.064 366 I HN 0.136 nan 8.210 nan 0.000 0.414 367 L N 0.826 122.152 121.223 0.170 0.000 2.017 367 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 367 L C 2.525 179.490 176.870 0.158 0.000 1.073 367 L CA 1.445 56.372 54.840 0.145 0.000 0.745 367 L CB -0.452 41.644 42.059 0.060 0.000 0.894 367 L HN 0.383 nan 8.230 nan 0.000 0.432 368 L N -3.548 117.740 121.223 0.108 0.000 2.492 368 L HA -0.090 4.250 4.340 -0.000 0.000 0.223 368 L C 2.132 179.044 176.870 0.070 0.000 1.132 368 L CA 0.548 55.422 54.840 0.056 0.000 0.850 368 L CB -0.601 41.455 42.059 -0.004 0.000 0.966 368 L HN 0.307 nan 8.230 nan 0.000 0.454 369 W N 1.610 122.895 121.300 -0.024 0.000 2.409 369 W HA -0.115 4.544 4.660 -0.000 0.000 0.299 369 W C 1.970 178.417 176.519 -0.120 0.000 1.203 369 W CA 1.498 58.791 57.345 -0.087 0.000 1.298 369 W CB -0.134 29.246 29.460 -0.133 0.000 1.127 369 W HN 0.236 nan 8.180 nan 0.000 0.528 370 H N -0.081 119.119 119.070 0.216 0.000 2.553 370 H HA 0.036 4.593 4.556 0.000 0.000 0.269 370 H C 1.564 176.844 175.328 -0.079 0.000 1.011 370 H CA 0.841 56.934 56.048 0.076 0.000 1.150 370 H CB 0.076 29.951 29.762 0.188 0.000 1.339 370 H HN -0.118 nan 8.280 nan 0.000 0.604 371 K N -0.038 120.340 120.400 -0.036 0.000 2.353 371 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 371 K C 0.979 177.477 176.600 -0.170 0.000 1.031 371 K CA 0.253 56.496 56.287 -0.074 0.000 1.079 371 K CB 0.609 33.086 32.500 -0.039 0.000 0.857 371 K HN 0.298 nan 8.250 nan 0.000 0.535 372 K N 0.602 120.808 120.400 -0.323 0.000 2.444 372 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 372 K C 0.912 177.270 176.600 -0.404 0.000 1.024 372 K CA 0.303 56.363 56.287 -0.378 0.000 1.077 372 K CB 0.321 32.512 32.500 -0.516 0.000 0.833 372 K HN 0.113 nan 8.250 nan 0.000 0.517 373 N N -0.125 118.346 118.700 -0.383 0.000 2.239 373 N HA 0.079 4.818 4.740 -0.000 0.000 0.208 373 N C 0.124 175.562 175.510 -0.120 0.000 1.200 373 N CA 0.034 52.914 53.050 -0.283 0.000 0.895 373 N CB 1.005 39.268 38.487 -0.373 0.000 1.085 373 N HN 0.010 nan 8.380 nan 0.000 0.500 390 G N 0.225 108.974 108.800 -0.085 0.000 2.612 390 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.200 390 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.200 390 G C -0.373 174.210 174.900 -0.527 0.000 1.053 390 G CA 0.044 45.080 45.100 -0.107 0.000 0.707 390 G HN 0.145 nan 8.290 nan 0.000 0.497 391 K N 1.904 122.072 120.400 -0.386 0.000 2.402 391 K HA 0.362 4.681 4.320 -0.000 0.000 0.285 391 K C -0.788 175.575 176.600 -0.395 0.000 1.054 391 K CA -0.030 55.979 56.287 -0.464 0.000 1.001 391 K CB 0.956 33.296 32.500 -0.267 0.000 0.946 391 K HN 0.318 nan 8.250 nan 0.000 0.473 392 D N 4.517 124.647 120.400 -0.450 0.000 2.339 392 D HA 0.071 4.711 4.640 -0.000 0.000 0.256 392 D C -1.760 174.266 176.300 -0.456 0.000 1.214 392 D CA -2.153 51.623 54.000 -0.374 0.000 0.877 392 D CB 1.179 41.798 40.800 -0.303 0.000 1.111 392 D HN 0.168 nan 8.370 nan 0.000 0.478 393 P HA -0.234 nan 4.420 nan 0.000 0.217 393 P C 0.862 177.548 177.300 -1.023 0.000 1.151 393 P CA 1.688 64.368 63.100 -0.699 0.000 0.849 393 P CB 0.158 31.447 31.700 -0.685 0.000 0.787 394 A N -0.129 121.858 122.820 -1.389 0.000 1.858 394 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 394 A C 2.354 179.720 177.584 -0.364 0.000 1.190 394 A CA 2.283 53.754 52.037 -0.943 0.000 0.617 394 A CB -1.649 17.001 19.000 -0.583 0.000 0.827 394 A HN 0.196 nan 8.150 nan 0.000 0.443 395 A N -1.214 121.440 122.820 -0.277 0.000 1.908 395 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 395 A C 2.180 179.682 177.584 -0.137 0.000 1.181 395 A CA 2.385 54.336 52.037 -0.144 0.000 0.627 395 A CB -0.526 18.404 19.000 -0.116 0.000 0.818 395 A HN 0.551 nan 8.150 nan 0.000 0.445 396 M N -0.050 119.422 119.600 -0.214 0.000 2.149 396 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 396 M C 2.265 178.502 176.300 -0.105 0.000 1.064 396 M CA 2.131 57.322 55.300 -0.183 0.000 1.102 396 M CB -0.658 31.795 32.600 -0.246 0.000 1.369 396 M HN 0.392 nan 8.290 nan 0.000 0.408 397 S N -0.457 115.183 115.700 -0.100 0.000 2.383 397 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 397 S C 2.009 176.717 174.600 0.179 0.000 1.026 397 S CA 1.304 59.560 58.200 0.093 0.000 0.981 397 S CB -0.499 62.753 63.200 0.086 0.000 0.818 397 S HN 0.628 nan 8.310 nan 0.000 0.472 398 A N 1.519 124.370 122.820 0.053 0.000 1.877 398 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 398 A C 2.495 180.119 177.584 0.067 0.000 1.186 398 A CA 1.949 54.023 52.037 0.060 0.000 0.620 398 A CB -1.503 17.506 19.000 0.014 0.000 0.822 398 A HN 0.755 nan 8.150 nan 0.000 0.443 399 A N -0.163 122.669 122.820 0.021 0.000 1.883 399 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 399 A C 1.912 179.488 177.584 -0.013 0.000 1.186 399 A CA 1.831 53.868 52.037 0.001 0.000 0.624 399 A CB -0.639 18.358 19.000 -0.005 0.000 0.822 399 A HN 0.644 nan 8.150 nan 0.000 0.444 400 E N -1.542 118.643 120.200 -0.025 0.000 2.077 400 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 400 E C 1.777 178.304 176.600 -0.123 0.000 0.989 400 E CA 1.580 57.919 56.400 -0.101 0.000 0.800 400 E CB -0.310 29.295 29.700 -0.159 0.000 0.746 400 E HN 0.803 nan 8.360 nan 0.000 0.452 401 Y N 0.496 120.770 120.300 -0.043 0.000 2.395 401 Y HA -0.064 4.486 4.550 -0.001 0.000 0.293 401 Y C 1.987 177.861 175.900 -0.043 0.000 1.123 401 Y CA 0.643 58.724 58.100 -0.033 0.000 1.227 401 Y CB 0.089 38.539 38.460 -0.017 0.000 1.012 401 Y HN 0.001 nan 8.280 nan 0.000 0.552 402 L N -0.834 120.433 121.223 0.075 0.000 2.056 402 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 402 L C 2.605 179.440 176.870 -0.058 0.000 1.078 402 L CA 1.571 56.404 54.840 -0.011 0.000 0.749 402 L CB -0.817 41.209 42.059 -0.055 0.000 0.901 402 L HN 0.260 nan 8.230 nan 0.000 0.433 403 S N -0.049 115.611 115.700 -0.066 0.000 2.368 403 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 403 S C 1.931 176.485 174.600 -0.077 0.000 1.030 403 S CA 0.980 59.132 58.200 -0.081 0.000 0.999 403 S CB -0.329 62.825 63.200 -0.075 0.000 0.844 403 S HN 0.355 nan 8.310 nan 0.000 0.459 404 K N 0.562 120.908 120.400 -0.090 0.000 2.097 404 K HA 0.081 4.400 4.320 -0.000 0.000 0.205 404 K C 2.097 178.668 176.600 -0.048 0.000 1.050 404 K CA 1.065 57.296 56.287 -0.093 0.000 0.938 404 K CB -0.440 31.959 32.500 -0.169 0.000 0.718 404 K HN 0.259 nan 8.250 nan 0.000 0.442 405 L N 1.162 122.372 121.223 -0.021 0.000 2.083 405 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 405 L C 2.187 179.041 176.870 -0.026 0.000 1.083 405 L CA 1.645 56.483 54.840 -0.004 0.000 0.752 405 L CB -0.565 41.502 42.059 0.014 0.000 0.899 405 L HN 0.121 nan 8.230 nan 0.000 0.433 406 A N -0.518 122.272 122.820 -0.050 0.000 1.930 406 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 406 A C 2.222 179.782 177.584 -0.040 0.000 1.175 406 A CA 1.890 53.892 52.037 -0.059 0.000 0.627 406 A CB -0.741 18.202 19.000 -0.095 0.000 0.815 406 A HN 0.494 nan 8.150 nan 0.000 0.443 407 I N -0.679 119.867 120.570 -0.040 0.000 2.202 407 I HA -0.287 3.882 4.170 -0.000 0.000 0.242 407 I C 2.716 178.821 176.117 -0.021 0.000 1.091 407 I CA 1.408 62.690 61.300 -0.030 0.000 1.368 407 I CB -0.565 37.413 38.000 -0.037 0.000 1.058 407 I HN 0.392 nan 8.210 nan 0.000 0.410 408 Q N 0.712 120.500 119.800 -0.019 0.000 2.124 408 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 408 Q C 2.109 178.106 176.000 -0.005 0.000 0.977 408 Q CA 1.316 57.113 55.803 -0.010 0.000 0.850 408 Q CB -0.167 28.568 28.738 -0.004 0.000 0.901 408 Q HN 0.445 nan 8.270 nan 0.000 0.429 409 R N -0.582 119.915 120.500 -0.006 0.000 2.323 409 R HA 0.015 4.354 4.340 -0.000 0.000 0.198 409 R C 0.906 177.205 176.300 -0.001 0.000 0.988 409 R CA 0.558 56.657 56.100 -0.002 0.000 1.041 409 R CB 0.161 30.459 30.300 -0.002 0.000 0.926 409 R HN 0.416 nan 8.270 nan 0.000 0.476 410 G N 0.465 109.263 108.800 -0.004 0.000 2.141 410 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.231 410 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.231 410 G C 0.113 175.014 174.900 0.001 0.000 0.984 410 G CA 0.251 45.351 45.100 -0.000 0.000 0.660 410 G HN 0.335 nan 8.290 nan 0.000 0.525 411 S N -0.096 115.601 115.700 -0.004 0.000 2.544 411 S HA 0.297 4.767 4.470 -0.000 0.000 0.290 411 S C 1.524 176.124 174.600 0.000 0.000 1.276 411 S CA 0.926 59.124 58.200 -0.003 0.000 1.075 411 S CB 0.503 63.692 63.200 -0.018 0.000 0.849 411 S HN 0.447 nan 8.310 nan 0.000 0.494 412 K N 2.603 123.009 120.400 0.010 0.000 2.361 412 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 412 K C -0.209 176.403 176.600 0.019 0.000 1.032 412 K CA 0.153 56.448 56.287 0.014 0.000 1.048 412 K CB 0.175 32.686 32.500 0.018 0.000 0.842 412 K HN 0.635 nan 8.250 nan 0.000 0.526 413 D N 0.853 121.267 120.400 0.023 0.000 2.383 413 D HA 0.062 4.702 4.640 -0.000 0.000 0.248 413 D C -0.262 176.052 176.300 0.023 0.000 1.170 413 D CA -0.247 53.772 54.000 0.032 0.000 0.977 413 D CB 0.479 41.306 40.800 0.045 0.000 1.120 413 D HN -0.027 nan 8.370 nan 0.000 0.481 414 N N 0.002 118.723 118.700 0.034 0.000 2.395 414 N HA 0.114 4.853 4.740 -0.000 0.000 0.246 414 N C -0.543 174.975 175.510 0.014 0.000 1.246 414 N CA 0.120 53.187 53.050 0.029 0.000 0.879 414 N CB 0.590 39.104 38.487 0.045 0.000 1.098 414 N HN 0.264 nan 8.380 nan 0.000 0.444 415 I N 1.411 121.982 120.570 0.001 0.000 2.382 415 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 415 I C -0.571 175.540 176.117 -0.010 0.000 1.007 415 I CA -0.330 60.954 61.300 -0.026 0.000 1.142 415 I CB 1.368 39.340 38.000 -0.045 0.000 1.289 415 I HN 0.324 nan 8.210 nan 0.000 0.453 416 S N 5.259 120.951 115.700 -0.013 0.000 2.519 416 S HA 0.731 5.201 4.470 -0.000 0.000 0.309 416 S C -0.460 174.133 174.600 -0.011 0.000 1.100 416 S CA -0.630 57.579 58.200 0.015 0.000 1.059 416 S CB 2.216 65.434 63.200 0.030 0.000 1.008 416 S HN 0.291 nan 8.310 nan 0.000 0.478 417 V N 3.248 123.177 119.914 0.024 0.000 2.686 417 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 417 V C -0.830 175.309 176.094 0.075 0.000 1.065 417 V CA -0.723 61.580 62.300 0.006 0.000 0.894 417 V CB 1.981 33.779 31.823 -0.042 0.000 1.004 417 V HN 0.648 nan 8.190 nan 0.000 0.424 418 V N 4.790 124.730 119.914 0.042 0.000 2.487 418 V HA 0.605 4.724 4.120 -0.000 0.000 0.298 418 V C -0.444 175.639 176.094 -0.019 0.000 1.028 418 V CA -0.605 61.723 62.300 0.047 0.000 0.860 418 V CB 2.068 33.878 31.823 -0.022 0.000 0.991 418 V HN 0.628 nan 8.190 nan 0.000 0.427 419 V N 5.336 125.243 119.914 -0.011 0.000 2.448 419 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 419 V C -0.382 175.653 176.094 -0.100 0.000 1.025 419 V CA -0.620 61.650 62.300 -0.049 0.000 0.859 419 V CB 2.057 33.871 31.823 -0.016 0.000 0.988 419 V HN 0.603 nan 8.190 nan 0.000 0.431 420 V N 3.216 123.027 119.914 -0.172 0.000 2.378 420 V HA 0.354 4.473 4.120 -0.000 0.000 0.288 420 V C -0.283 175.765 176.094 -0.077 0.000 1.016 420 V CA -0.617 61.561 62.300 -0.202 0.000 0.840 420 V CB 1.756 33.306 31.823 -0.454 0.000 0.994 420 V HN 0.899 nan 8.190 nan 0.000 0.431 421 D N 4.103 124.487 120.400 -0.027 0.000 2.358 421 D HA 0.194 4.834 4.640 -0.000 0.000 0.258 421 D C 0.597 176.907 176.300 0.016 0.000 1.223 421 D CA 0.194 54.193 54.000 -0.002 0.000 0.886 421 D CB 1.291 42.097 40.800 0.010 0.000 1.120 421 D HN 0.480 nan 8.370 nan 0.000 0.482 422 L N 3.279 124.509 121.223 0.012 0.000 2.640 422 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 422 L C 0.878 177.760 176.870 0.020 0.000 1.123 422 L CA -0.089 54.768 54.840 0.028 0.000 0.900 422 L CB 0.061 42.132 42.059 0.020 0.000 1.146 422 L HN 0.070 nan 8.230 nan 0.000 0.484 423 K N 1.915 122.317 120.400 0.003 0.000 2.349 423 K HA 0.301 4.621 4.320 -0.000 0.000 0.289 423 K C -1.867 174.732 176.600 -0.002 0.000 1.064 423 K CA -1.341 54.939 56.287 -0.012 0.000 0.947 423 K CB 0.539 33.012 32.500 -0.045 0.000 1.007 423 K HN -0.081 nan 8.250 nan 0.000 0.478 424 P HA 0.000 nan 4.420 nan 0.000 0.216 424 P CA 0.000 63.113 63.100 0.021 0.000 0.800 424 P CB 0.000 31.711 31.700 0.018 0.000 0.726