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 2eu9_1_A DATA FIRST_RESID 136 DATA SEQUENCE VEDDKEGHLV CRIGDWLQER YEIVGNLGEG TFGKVVECLD HARGKSQVAL DATA SEQUENCE KIIRNVGKYR EAARLEINVL KKIKEKDKEN KFLCVLMSDW FNFHGHMCIA DATA SEQUENCE FELLGKNTFE FLKENNFQPY PLPHVRHMAY QLCHALRFLH ENQLTHTDLK DATA SEQUENCE PENILFVNSE FETLYNEHXS CEEKSVKNTS IRVADFGSAT FDHEHHTTIV DATA SEQUENCE ATRHYRPPEV ILELGWAQPC DVWSIGCILF EYYRGFTLFQ THENREHLVM DATA SEQUENCE MEKILGPIPS HMIHRTRKQK YFYKGGLVWD ENSSDGRYVK ENCKPLKSYM DATA SEQUENCE LQDSLEHVQL FDLMRRMLEF DPAQRITLAE ALLHPFFAGL TPEERS 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 136 V HA 0.000 nan 4.120 nan 0.000 0.244 136 V C 0.000 176.058 176.094 -0.059 0.000 1.182 136 V CA 0.000 62.261 62.300 -0.064 0.000 1.235 136 V CB 0.000 31.724 31.823 -0.166 0.000 1.184 137 E N 1.383 121.595 120.200 0.020 0.000 2.423 137 E HA 0.762 5.111 4.350 -0.002 0.000 0.280 137 E C -1.931 174.731 176.600 0.104 0.000 1.030 137 E CA -0.910 55.515 56.400 0.042 0.000 0.812 137 E CB 2.714 32.435 29.700 0.035 0.000 1.313 137 E HN 0.551 nan 8.360 nan 0.000 0.456 138 D N 0.866 121.338 120.400 0.120 0.000 2.299 138 D HA 0.266 4.905 4.640 -0.002 0.000 0.243 138 D C -0.815 175.551 176.300 0.110 0.000 0.982 138 D CA -0.216 53.880 54.000 0.159 0.000 0.924 138 D CB 1.465 42.379 40.800 0.191 0.000 1.238 138 D HN 0.544 nan 8.370 nan 0.000 0.484 139 D N -1.091 119.382 120.400 0.121 0.000 2.451 139 D HA 0.122 4.761 4.640 -0.002 0.000 0.259 139 D C 0.449 176.794 176.300 0.076 0.000 1.201 139 D CA -0.352 53.703 54.000 0.092 0.000 1.028 139 D CB 0.799 41.661 40.800 0.103 0.000 1.095 139 D HN 0.101 nan 8.370 nan 0.000 0.539 140 K N -0.964 119.471 120.400 0.059 0.000 2.439 140 K HA -0.022 4.297 4.320 -0.002 0.000 0.197 140 K C 1.147 177.768 176.600 0.035 0.000 1.041 140 K CA 0.618 56.931 56.287 0.043 0.000 0.970 140 K CB 0.169 32.690 32.500 0.036 0.000 0.773 140 K HN 0.373 nan 8.250 nan 0.000 0.479 141 E N -0.370 119.851 120.200 0.036 0.000 2.478 141 E HA 0.009 4.358 4.350 -0.002 0.000 0.194 141 E C 1.068 177.630 176.600 -0.063 0.000 1.045 141 E CA 0.581 56.973 56.400 -0.014 0.000 0.868 141 E CB 0.721 30.414 29.700 -0.011 0.000 0.885 141 E HN 0.458 nan 8.360 nan 0.000 0.505 142 G N 1.760 110.565 108.800 0.008 0.000 2.141 142 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.231 142 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.231 142 G C 0.100 175.067 174.900 0.112 0.000 0.984 142 G CA -0.161 44.967 45.100 0.045 0.000 0.660 142 G HN 0.283 nan 8.290 nan 0.000 0.525 143 H N -0.459 118.684 119.070 0.121 0.000 2.732 143 H HA 0.355 4.910 4.556 -0.002 0.000 0.351 143 H C 0.831 176.217 175.328 0.097 0.000 1.090 143 H CA -0.183 55.915 56.048 0.082 0.000 1.431 143 H CB 1.469 31.224 29.762 -0.012 0.000 1.447 143 H HN 0.302 nan 8.280 nan 0.000 0.582 144 L N 3.623 124.870 121.223 0.040 0.000 2.499 144 L HA -0.030 4.309 4.340 -0.002 0.000 0.273 144 L C -0.305 176.588 176.870 0.038 0.000 1.195 144 L CA 0.060 54.857 54.840 -0.071 0.000 0.882 144 L CB 0.343 42.171 42.059 -0.384 0.000 1.133 144 L HN 0.303 nan 8.230 nan 0.000 0.483 145 V N 6.132 126.092 119.914 0.077 0.000 2.397 145 V HA 0.232 4.351 4.120 -0.002 0.000 0.262 145 V C 0.278 176.397 176.094 0.042 0.000 1.047 145 V CA 0.026 62.359 62.300 0.055 0.000 1.003 145 V CB -0.577 31.284 31.823 0.063 0.000 1.037 145 V HN 1.025 nan 8.190 nan 0.000 0.480 146 C N 4.159 123.465 119.300 0.010 0.000 3.173 146 C HA 0.890 5.349 4.460 -0.002 0.000 0.310 146 C C -0.652 174.335 174.990 -0.004 0.000 1.306 146 C CA -1.257 57.769 59.018 0.013 0.000 1.426 146 C CB 1.938 29.677 27.740 -0.000 0.000 1.800 146 C HN 0.802 nan 8.230 nan 0.000 0.470 147 R N 0.364 120.871 120.500 0.013 0.000 2.836 147 R HA 0.683 5.022 4.340 -0.002 0.000 0.269 147 R C -0.864 175.445 176.300 0.016 0.000 1.010 147 R CA -0.890 55.215 56.100 0.009 0.000 0.930 147 R CB 1.688 32.001 30.300 0.022 0.000 1.218 147 R HN 0.829 nan 8.270 nan 0.000 0.473 148 I N 1.780 122.355 120.570 0.008 0.000 2.826 148 I HA -0.129 4.040 4.170 -0.002 0.000 0.295 148 I C 1.342 177.480 176.117 0.036 0.000 1.213 148 I CA 1.923 63.231 61.300 0.013 0.000 1.436 148 I CB 0.446 38.451 38.000 0.009 0.000 1.348 148 I HN 1.058 nan 8.210 nan 0.000 0.570 149 G N 4.011 112.838 108.800 0.046 0.000 2.307 149 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.210 149 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.210 149 G C 0.065 175.074 174.900 0.182 0.000 1.005 149 G CA -0.435 44.727 45.100 0.103 0.000 0.634 149 G HN 0.549 nan 8.290 nan 0.000 0.496 150 D N -0.100 120.387 120.400 0.144 0.000 2.358 150 D HA 0.552 5.191 4.640 -0.002 0.000 0.244 150 D C -0.065 176.385 176.300 0.251 0.000 1.163 150 D CA 0.263 54.398 54.000 0.226 0.000 0.945 150 D CB 0.600 41.481 40.800 0.135 0.000 1.152 150 D HN 0.255 nan 8.370 nan 0.000 0.451 151 W N 0.098 121.417 121.300 0.032 0.000 2.799 151 W HA 0.542 5.201 4.660 -0.002 0.000 0.349 151 W C -0.796 175.737 176.519 0.022 0.000 1.100 151 W CA -0.577 56.790 57.345 0.036 0.000 1.174 151 W CB 0.687 30.152 29.460 0.009 0.000 1.427 151 W HN 0.014 nan 8.180 nan 0.000 0.547 152 L N 2.163 123.528 121.223 0.237 0.000 2.401 152 L HA 0.398 4.737 4.340 -0.002 0.000 0.266 152 L C 0.212 177.182 176.870 0.167 0.000 0.991 152 L CA -0.931 53.944 54.840 0.059 0.000 0.818 152 L CB 1.810 43.730 42.059 -0.232 0.000 1.321 152 L HN 0.490 nan 8.230 nan 0.000 0.413 153 Q N 0.518 120.415 119.800 0.162 0.000 2.460 153 Q HA -0.289 4.050 4.340 -0.002 0.000 0.248 153 Q C 0.705 176.737 176.000 0.053 0.000 0.847 153 Q CA 1.458 57.284 55.803 0.038 0.000 1.214 153 Q CB -2.150 26.445 28.738 -0.238 0.000 1.523 153 Q HN 1.105 nan 8.270 nan 0.000 0.602 154 E N -0.513 119.776 120.200 0.148 0.000 2.403 154 E HA -0.326 4.023 4.350 -0.002 0.000 0.241 154 E C 0.760 177.478 176.600 0.196 0.000 1.201 154 E CA 2.424 58.904 56.400 0.133 0.000 0.721 154 E CB -2.024 27.682 29.700 0.011 0.000 1.245 154 E HN 0.696 nan 8.360 nan 0.000 0.392 155 R N -2.435 118.202 120.500 0.228 0.000 3.062 155 R HA 0.245 4.584 4.340 -0.002 0.000 0.161 155 R C -0.223 175.949 176.300 -0.213 0.000 0.778 155 R CA 0.349 56.420 56.100 -0.048 0.000 1.168 155 R CB 0.884 30.938 30.300 -0.411 0.000 1.618 155 R HN 0.391 nan 8.270 nan 0.000 0.566 156 Y N 2.214 122.531 120.300 0.028 0.000 2.341 156 Y HA 0.338 4.887 4.550 -0.002 0.000 0.340 156 Y C -0.472 175.179 175.900 -0.414 0.000 0.997 156 Y CA -0.564 57.460 58.100 -0.127 0.000 1.149 156 Y CB 1.422 39.861 38.460 -0.033 0.000 1.171 156 Y HN 0.048 nan 8.280 nan 0.000 0.494 157 E N 4.684 124.544 120.200 -0.568 0.000 2.109 157 E HA 0.331 4.680 4.350 -0.002 0.000 0.278 157 E C -0.822 175.574 176.600 -0.339 0.000 0.954 157 E CA -0.534 55.312 56.400 -0.923 0.000 0.779 157 E CB 0.620 29.667 29.700 -1.089 0.000 1.093 157 E HN 0.642 nan 8.360 nan 0.000 0.401 158 I N 5.486 125.925 120.570 -0.217 0.000 2.587 158 I HA -0.059 4.110 4.170 -0.002 0.000 0.284 158 I C 1.232 177.309 176.117 -0.066 0.000 1.134 158 I CA 0.027 61.273 61.300 -0.090 0.000 1.410 158 I CB 0.607 38.581 38.000 -0.044 0.000 1.392 158 I HN 0.501 nan 8.210 nan 0.000 0.545 159 V N 2.539 122.426 119.914 -0.045 0.000 3.548 159 V HA 0.601 4.720 4.120 -0.002 0.000 0.279 159 V C 0.584 176.674 176.094 -0.007 0.000 1.446 159 V CA 0.342 62.629 62.300 -0.022 0.000 1.023 159 V CB 0.198 32.006 31.823 -0.025 0.000 0.820 159 V HN 0.801 nan 8.190 nan 0.000 0.438 160 G N -0.117 108.679 108.800 -0.006 0.000 2.623 160 G HA2 0.451 4.410 3.960 -0.002 0.000 0.290 160 G HA3 0.451 4.410 3.960 -0.002 0.000 0.290 160 G C -1.995 172.905 174.900 0.000 0.000 1.437 160 G CA -0.812 44.288 45.100 0.001 0.000 0.798 160 G HN 0.051 nan 8.290 nan 0.000 0.488 161 N N 0.104 118.806 118.700 0.002 0.000 2.430 161 N HA 0.450 5.189 4.740 -0.002 0.000 0.292 161 N C 0.537 176.057 175.510 0.017 0.000 1.051 161 N CA -0.476 52.574 53.050 0.000 0.000 0.917 161 N CB 2.446 40.926 38.487 -0.011 0.000 1.164 161 N HN 0.320 nan 8.380 nan 0.000 0.484 162 L N 0.318 121.556 121.223 0.026 0.000 2.642 162 L HA 0.385 4.724 4.340 -0.002 0.000 0.233 162 L C 1.094 177.997 176.870 0.055 0.000 1.077 162 L CA -0.009 54.857 54.840 0.043 0.000 0.879 162 L CB 0.399 42.488 42.059 0.050 0.000 1.151 162 L HN 0.687 nan 8.230 nan 0.000 0.495 163 G N 0.312 109.145 108.800 0.054 0.000 2.341 163 G HA2 0.318 4.277 3.960 -0.002 0.000 0.293 163 G HA3 0.318 4.277 3.960 -0.002 0.000 0.293 163 G C -1.912 173.020 174.900 0.054 0.000 1.298 163 G CA -0.352 44.786 45.100 0.063 0.000 0.868 163 G HN 0.085 nan 8.290 nan 0.000 0.540 164 E N -1.815 118.411 120.200 0.043 0.000 2.439 164 E HA 0.731 5.080 4.350 -0.002 0.000 0.279 164 E C -0.096 176.436 176.600 -0.112 0.000 1.077 164 E CA -0.640 55.689 56.400 -0.118 0.000 0.849 164 E CB 1.405 30.977 29.700 -0.213 0.000 1.408 164 E HN 1.950 nan 8.360 nan 0.000 0.457 165 G N -0.623 107.881 108.800 -0.493 0.000 2.570 165 G HA2 0.344 4.303 3.960 -0.002 0.000 0.310 165 G HA3 0.344 4.303 3.960 -0.002 0.000 0.310 165 G C 0.282 174.956 174.900 -0.377 0.000 1.266 165 G CA 0.040 45.011 45.100 -0.214 0.000 0.825 165 G HN 0.661 nan 8.290 nan 0.000 0.483 166 T N -1.119 113.351 114.554 -0.140 0.000 3.072 166 T HA 0.011 4.360 4.350 -0.002 0.000 0.266 166 T C 2.007 176.374 174.700 -0.554 0.000 1.127 166 T CA 1.930 63.901 62.100 -0.214 0.000 1.107 166 T CB -0.483 68.373 68.868 -0.021 0.000 0.910 166 T HN 0.716 nan 8.240 nan 0.000 0.513 167 F N 1.406 121.108 119.950 -0.413 0.000 2.325 167 F HA 0.542 5.068 4.527 -0.002 0.000 0.299 167 F C 1.127 176.739 175.800 -0.313 0.000 1.090 167 F CA -0.073 57.605 58.000 -0.537 0.000 1.392 167 F CB -0.662 38.255 39.000 -0.139 0.000 1.053 167 F HN 0.506 nan 8.300 nan 0.000 0.521 168 G N -0.178 108.122 108.800 -0.834 0.000 2.332 168 G HA2 0.362 4.321 3.960 -0.002 0.000 0.265 168 G HA3 0.362 4.321 3.960 -0.002 0.000 0.265 168 G C -1.669 172.856 174.900 -0.625 0.000 1.329 168 G CA -0.555 44.329 45.100 -0.360 0.000 0.949 168 G HN 0.192 nan 8.290 nan 0.000 0.476 169 K N -1.402 118.876 120.400 -0.204 0.000 2.477 169 K HA 0.826 5.145 4.320 -0.002 0.000 0.255 169 K C -0.770 175.880 176.600 0.084 0.000 0.952 169 K CA -0.552 55.642 56.287 -0.155 0.000 0.826 169 K CB 1.987 34.371 32.500 -0.194 0.000 1.331 169 K HN 1.160 nan 8.250 nan 0.000 0.437 170 V N 1.511 121.493 119.914 0.114 0.000 2.448 170 V HA 0.627 4.746 4.120 -0.002 0.000 0.295 170 V C -0.204 175.924 176.094 0.056 0.000 1.025 170 V CA -0.764 61.615 62.300 0.132 0.000 0.859 170 V CB 1.378 33.306 31.823 0.174 0.000 0.988 170 V HN 0.729 nan 8.190 nan 0.000 0.431 171 V N 1.244 121.180 119.914 0.036 0.000 2.769 171 V HA 0.677 4.796 4.120 -0.002 0.000 0.312 171 V C -0.343 175.762 176.094 0.019 0.000 1.061 171 V CA -0.869 61.437 62.300 0.010 0.000 0.931 171 V CB 1.936 33.748 31.823 -0.018 0.000 1.010 171 V HN 0.904 nan 8.190 nan 0.000 0.433 172 E N 1.447 121.656 120.200 0.015 0.000 2.289 172 E HA 0.508 4.857 4.350 -0.002 0.000 0.278 172 E C -1.148 175.453 176.600 0.002 0.000 1.032 172 E CA -0.358 56.053 56.400 0.019 0.000 0.854 172 E CB 1.143 30.854 29.700 0.018 0.000 1.046 172 E HN 0.935 nan 8.360 nan 0.000 0.409 173 C N 3.991 123.299 119.300 0.013 0.000 2.889 173 C HA 0.489 4.948 4.460 -0.002 0.000 0.307 173 C C -0.496 174.494 174.990 -0.001 0.000 1.251 173 C CA -0.899 58.121 59.018 0.003 0.000 1.593 173 C CB 0.848 28.627 27.740 0.066 0.000 2.104 173 C HN 0.692 nan 8.230 nan 0.000 0.476 174 L N 1.986 123.163 121.223 -0.077 0.000 2.275 174 L HA 0.342 4.680 4.340 -0.002 0.000 0.288 174 L C -0.239 176.537 176.870 -0.155 0.000 1.046 174 L CA 0.086 54.831 54.840 -0.158 0.000 0.805 174 L CB 0.674 42.553 42.059 -0.300 0.000 1.193 174 L HN 0.635 nan 8.230 nan 0.000 0.426 175 D N 2.109 122.441 120.400 -0.115 0.000 2.411 175 D HA 0.062 4.701 4.640 -0.002 0.000 0.225 175 D C 0.933 177.119 176.300 -0.190 0.000 1.156 175 D CA -0.085 53.835 54.000 -0.133 0.000 0.874 175 D CB 0.500 41.295 40.800 -0.008 0.000 1.034 175 D HN 0.420 nan 8.370 nan 0.000 0.502 176 H N 2.293 121.252 119.070 -0.184 0.000 2.556 176 H HA 0.075 4.630 4.556 -0.002 0.000 0.268 176 H C 1.177 176.482 175.328 -0.039 0.000 0.996 176 H CA 0.495 56.514 56.048 -0.048 0.000 1.157 176 H CB 0.668 30.493 29.762 0.105 0.000 1.355 176 H HN 0.476 nan 8.280 nan 0.000 0.597 177 A N 0.771 123.582 122.820 -0.016 0.000 2.238 177 A HA 0.050 4.369 4.320 -0.002 0.000 0.210 177 A C 1.277 178.839 177.584 -0.036 0.000 1.179 177 A CA 0.172 52.187 52.037 -0.036 0.000 0.827 177 A CB 0.292 19.237 19.000 -0.090 0.000 0.856 177 A HN 0.037 nan 8.150 nan 0.000 0.488 178 R N -0.759 119.713 120.500 -0.047 0.000 2.772 178 R HA 0.279 4.618 4.340 -0.002 0.000 0.358 178 R C 0.665 176.939 176.300 -0.042 0.000 1.143 178 R CA 0.048 56.129 56.100 -0.032 0.000 1.153 178 R CB -0.492 29.798 30.300 -0.018 0.000 1.329 178 R HN 0.628 nan 8.270 nan 0.000 0.615 179 G N 1.425 110.200 108.800 -0.042 0.000 2.283 179 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.280 179 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.280 179 G C 0.232 175.066 174.900 -0.110 0.000 1.029 179 G CA 0.856 45.925 45.100 -0.051 0.000 0.840 179 G HN 0.154 nan 8.290 nan 0.000 0.505 180 K N -2.690 117.583 120.400 -0.213 0.000 3.129 180 K HA -0.229 4.090 4.320 -0.002 0.000 0.273 180 K C 1.382 177.876 176.600 -0.177 0.000 1.123 180 K CA 1.823 57.904 56.287 -0.342 0.000 0.800 180 K CB -2.596 29.679 32.500 -0.375 0.000 1.238 180 K HN 2.474 nan 8.250 nan 0.000 0.492 181 S N -0.190 115.448 115.700 -0.104 0.000 2.584 181 S HA 0.324 4.793 4.470 -0.002 0.000 0.270 181 S C 0.336 174.919 174.600 -0.028 0.000 1.346 181 S CA -0.785 57.387 58.200 -0.045 0.000 1.018 181 S CB 0.780 63.973 63.200 -0.011 0.000 0.899 181 S HN 0.447 nan 8.310 nan 0.000 0.542 182 Q N 0.482 120.280 119.800 -0.003 0.000 2.288 182 Q HA 0.559 4.898 4.340 -0.002 0.000 0.254 182 Q C -0.194 175.841 176.000 0.058 0.000 0.932 182 Q CA -0.705 55.109 55.803 0.017 0.000 0.902 182 Q CB 1.367 30.115 28.738 0.018 0.000 1.203 182 Q HN 0.697 nan 8.270 nan 0.000 0.415 183 V N -1.809 118.152 119.914 0.079 0.000 3.078 183 V HA 0.924 5.043 4.120 -0.002 0.000 0.311 183 V C -1.010 175.145 176.094 0.100 0.000 1.138 183 V CA -1.264 61.104 62.300 0.112 0.000 1.007 183 V CB 1.799 33.710 31.823 0.147 0.000 1.045 183 V HN 0.769 nan 8.190 nan 0.000 0.432 184 A N 3.063 125.970 122.820 0.146 0.000 2.260 184 A HA 0.827 5.146 4.320 -0.002 0.000 0.314 184 A C -0.851 176.847 177.584 0.190 0.000 1.257 184 A CA -0.431 51.696 52.037 0.149 0.000 0.871 184 A CB 0.760 19.849 19.000 0.149 0.000 1.166 184 A HN 1.383 nan 8.150 nan 0.000 0.522 185 L N 2.616 123.892 121.223 0.088 0.000 2.325 185 L HA 0.477 4.816 4.340 -0.002 0.000 0.281 185 L C 0.002 176.916 176.870 0.073 0.000 1.004 185 L CA -0.254 54.594 54.840 0.013 0.000 0.823 185 L CB 1.352 43.322 42.059 -0.148 0.000 1.236 185 L HN 0.652 nan 8.230 nan 0.000 0.415 186 K N 6.263 126.746 120.400 0.138 0.000 2.253 186 K HA 0.472 4.791 4.320 -0.002 0.000 0.277 186 K C -1.195 175.469 176.600 0.108 0.000 1.053 186 K CA -0.394 56.012 56.287 0.198 0.000 0.892 186 K CB 0.549 33.225 32.500 0.294 0.000 1.102 186 K HN 0.693 nan 8.250 nan 0.000 0.469 187 I N 6.542 127.181 120.570 0.115 0.000 2.359 187 I HA 0.219 4.387 4.170 -0.002 0.000 0.284 187 I C -0.103 176.116 176.117 0.170 0.000 1.018 187 I CA -0.849 60.493 61.300 0.070 0.000 1.173 187 I CB 1.039 39.029 38.000 -0.018 0.000 1.326 187 I HN 0.438 nan 8.210 nan 0.000 0.462 188 I N 5.833 126.537 120.570 0.223 0.000 2.532 188 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 188 I C 0.963 177.272 176.117 0.321 0.000 1.014 188 I CA -0.428 61.032 61.300 0.267 0.000 1.340 188 I CB 0.793 38.941 38.000 0.247 0.000 1.422 188 I HN 0.534 nan 8.210 nan 0.000 0.528 189 R N 3.115 123.721 120.500 0.177 0.000 2.734 189 R HA -0.002 4.337 4.340 -0.002 0.000 0.266 189 R C 0.465 176.862 176.300 0.162 0.000 1.044 189 R CA -0.214 55.971 56.100 0.142 0.000 1.128 189 R CB 0.239 30.449 30.300 -0.149 0.000 1.010 189 R HN 0.397 nan 8.270 nan 0.000 0.461 190 N N 1.871 120.597 118.700 0.045 0.000 3.254 190 N HA 0.075 4.814 4.740 -0.002 0.000 0.308 190 N C -1.498 174.014 175.510 0.003 0.000 1.281 190 N CA 0.183 53.157 53.050 -0.126 0.000 1.212 190 N CB 0.178 38.472 38.487 -0.322 0.000 1.478 190 N HN 0.169 nan 8.380 nan 0.000 0.548 191 V N -0.189 119.778 119.914 0.090 0.000 2.577 191 V HA 0.341 4.460 4.120 -0.002 0.000 0.303 191 V C 1.525 177.676 176.094 0.095 0.000 1.042 191 V CA -0.876 61.496 62.300 0.120 0.000 0.872 191 V CB 1.751 33.728 31.823 0.256 0.000 0.998 191 V HN 0.397 nan 8.190 nan 0.000 0.423 192 G N 3.249 112.066 108.800 0.029 0.000 2.476 192 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 192 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 192 G C 1.628 176.509 174.900 -0.031 0.000 1.164 192 G CA 1.562 46.663 45.100 0.002 0.000 0.768 192 G HN 0.758 nan 8.290 nan 0.000 0.560 193 K N -0.436 119.894 120.400 -0.117 0.000 2.097 193 K HA -0.015 4.304 4.320 -0.002 0.000 0.206 193 K C 2.218 178.687 176.600 -0.218 0.000 1.049 193 K CA 1.492 57.646 56.287 -0.221 0.000 0.933 193 K CB -1.143 31.137 32.500 -0.367 0.000 0.717 193 K HN 0.500 nan 8.250 nan 0.000 0.442 194 Y N 0.928 121.252 120.300 0.040 0.000 2.286 194 Y HA 0.251 4.800 4.550 -0.002 0.000 0.293 194 Y C 2.813 178.749 175.900 0.060 0.000 1.124 194 Y CA 0.905 59.044 58.100 0.066 0.000 1.178 194 Y CB -0.470 38.046 38.460 0.094 0.000 1.010 194 Y HN 0.127 nan 8.280 nan 0.000 0.536 195 R N 0.631 121.234 120.500 0.172 0.000 2.073 195 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 195 R C 1.863 178.200 176.300 0.061 0.000 1.134 195 R CA 1.750 57.916 56.100 0.109 0.000 0.952 195 R CB -0.010 30.336 30.300 0.077 0.000 0.850 195 R HN 0.172 nan 8.270 nan 0.000 0.433 196 E N 0.443 120.662 120.200 0.032 0.000 2.110 196 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 196 E C 1.858 178.464 176.600 0.010 0.000 0.988 196 E CA 1.293 57.698 56.400 0.009 0.000 0.804 196 E CB -0.348 29.347 29.700 -0.009 0.000 0.745 196 E HN 0.479 nan 8.360 nan 0.000 0.458 197 A N 1.287 124.121 122.820 0.023 0.000 1.933 197 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 197 A C 2.368 179.970 177.584 0.029 0.000 1.175 197 A CA 2.017 54.072 52.037 0.031 0.000 0.628 197 A CB -0.464 18.568 19.000 0.053 0.000 0.814 197 A HN 0.261 nan 8.150 nan 0.000 0.444 198 A N -0.458 122.389 122.820 0.046 0.000 1.968 198 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 198 A C 2.193 179.745 177.584 -0.053 0.000 1.169 198 A CA 1.151 53.201 52.037 0.022 0.000 0.638 198 A CB -0.384 18.653 19.000 0.061 0.000 0.812 198 A HN 0.532 nan 8.150 nan 0.000 0.446 199 R N -0.420 120.045 120.500 -0.060 0.000 2.091 199 R HA -0.064 4.275 4.340 -0.002 0.000 0.238 199 R C 1.929 178.157 176.300 -0.120 0.000 1.136 199 R CA 1.514 57.534 56.100 -0.133 0.000 0.959 199 R CB -0.491 29.759 30.300 -0.083 0.000 0.856 199 R HN 0.499 nan 8.270 nan 0.000 0.437 200 L N 0.237 121.433 121.223 -0.046 0.000 2.093 200 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 200 L C 2.573 179.438 176.870 -0.009 0.000 1.085 200 L CA 1.165 56.002 54.840 -0.005 0.000 0.755 200 L CB -0.460 41.613 42.059 0.023 0.000 0.904 200 L HN 0.296 nan 8.230 nan 0.000 0.435 201 E N 1.084 121.269 120.200 -0.025 0.000 2.058 201 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 201 E C 2.288 178.857 176.600 -0.051 0.000 0.997 201 E CA 1.459 57.853 56.400 -0.011 0.000 0.801 201 E CB -0.067 29.641 29.700 0.014 0.000 0.746 201 E HN 0.446 nan 8.360 nan 0.000 0.450 202 I N 1.403 121.879 120.570 -0.156 0.000 2.264 202 I HA -0.298 3.870 4.170 -0.002 0.000 0.248 202 I C 2.111 178.092 176.117 -0.226 0.000 1.111 202 I CA 0.851 61.967 61.300 -0.307 0.000 1.382 202 I CB -0.332 37.269 38.000 -0.665 0.000 1.060 202 I HN 0.170 nan 8.210 nan 0.000 0.418 203 N N 0.442 119.057 118.700 -0.142 0.000 2.120 203 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 203 N C 1.933 177.512 175.510 0.115 0.000 1.024 203 N CA 1.226 54.272 53.050 -0.007 0.000 0.852 203 N CB -0.550 37.970 38.487 0.055 0.000 1.003 203 N HN 0.177 nan 8.380 nan 0.000 0.424 204 V N 1.668 121.634 119.914 0.086 0.000 2.295 204 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 204 V C 2.387 178.428 176.094 -0.088 0.000 1.049 204 V CA 1.215 63.507 62.300 -0.014 0.000 1.024 204 V CB -0.532 31.207 31.823 -0.140 0.000 0.648 204 V HN 0.228 nan 8.190 nan 0.000 0.447 205 L N -0.658 120.508 121.223 -0.096 0.000 2.141 205 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 205 L C 2.567 179.417 176.870 -0.034 0.000 1.094 205 L CA 1.557 56.333 54.840 -0.108 0.000 0.763 205 L CB -0.581 41.451 42.059 -0.046 0.000 0.908 205 L HN 0.290 nan 8.230 nan 0.000 0.437 206 K N 0.097 120.495 120.400 -0.003 0.000 2.057 206 K HA -0.234 4.085 4.320 -0.002 0.000 0.207 206 K C 2.169 178.811 176.600 0.070 0.000 1.049 206 K CA 1.360 57.677 56.287 0.051 0.000 0.931 206 K CB -0.068 32.464 32.500 0.054 0.000 0.714 206 K HN -0.018 nan 8.250 nan 0.000 0.440 207 K N 1.679 122.129 120.400 0.083 0.000 2.026 207 K HA -0.073 4.246 4.320 -0.002 0.000 0.208 207 K C 1.752 178.405 176.600 0.089 0.000 1.048 207 K CA 1.262 57.614 56.287 0.109 0.000 0.929 207 K CB -0.332 32.295 32.500 0.212 0.000 0.713 207 K HN 0.061 nan 8.250 nan 0.000 0.439 208 I N 0.714 121.308 120.570 0.041 0.000 2.151 208 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 208 I C 2.501 178.733 176.117 0.190 0.000 1.080 208 I CA 1.679 63.058 61.300 0.133 0.000 1.339 208 I CB -0.284 37.702 38.000 -0.024 0.000 1.039 208 I HN 0.256 nan 8.210 nan 0.000 0.409 209 K N 0.842 121.304 120.400 0.103 0.000 2.057 209 K HA -0.242 4.077 4.320 -0.002 0.000 0.206 209 K C 2.146 178.815 176.600 0.115 0.000 1.050 209 K CA 1.520 57.866 56.287 0.099 0.000 0.935 209 K CB -0.100 32.448 32.500 0.080 0.000 0.715 209 K HN 0.263 nan 8.250 nan 0.000 0.439 210 E N 0.194 120.463 120.200 0.115 0.000 2.160 210 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 210 E C 1.105 177.787 176.600 0.136 0.000 0.991 210 E CA 1.236 57.701 56.400 0.109 0.000 0.810 210 E CB 0.268 30.024 29.700 0.094 0.000 0.742 210 E HN 0.032 nan 8.360 nan 0.000 0.466 211 K N -0.188 120.333 120.400 0.202 0.000 2.353 211 K HA 0.040 4.359 4.320 -0.002 0.000 0.195 211 K C -0.016 176.795 176.600 0.352 0.000 1.031 211 K CA 0.640 57.095 56.287 0.280 0.000 1.079 211 K CB 0.376 33.059 32.500 0.304 0.000 0.857 211 K HN 0.166 nan 8.250 nan 0.000 0.535 212 D N 0.470 121.021 120.400 0.252 0.000 2.517 212 D HA 0.256 4.895 4.640 -0.002 0.000 0.301 212 D C 0.964 177.297 176.300 0.055 0.000 1.202 212 D CA -0.036 54.038 54.000 0.123 0.000 0.910 212 D CB 0.548 41.322 40.800 -0.043 0.000 1.021 212 D HN 0.126 nan 8.370 nan 0.000 0.499 213 K N 1.103 121.541 120.400 0.064 0.000 2.288 213 K HA -0.024 4.295 4.320 -0.002 0.000 0.201 213 K C 1.459 178.058 176.600 -0.002 0.000 1.048 213 K CA 0.978 57.287 56.287 0.037 0.000 0.956 213 K CB -0.437 32.091 32.500 0.046 0.000 0.746 213 K HN 0.466 nan 8.250 nan 0.000 0.461 214 E N 0.054 120.229 120.200 -0.041 0.000 2.465 214 E HA 0.018 4.367 4.350 -0.002 0.000 0.191 214 E C -0.559 175.981 176.600 -0.100 0.000 1.053 214 E CA -0.074 56.282 56.400 -0.074 0.000 0.869 214 E CB -0.053 29.585 29.700 -0.104 0.000 0.977 214 E HN 0.517 nan 8.360 nan 0.000 0.483 215 N N 1.550 120.195 118.700 -0.092 0.000 2.688 215 N HA -0.211 4.528 4.740 -0.002 0.000 0.258 215 N C 0.527 175.945 175.510 -0.153 0.000 1.016 215 N CA 1.370 54.367 53.050 -0.089 0.000 0.747 215 N CB -1.618 36.846 38.487 -0.038 0.000 0.895 215 N HN 0.530 nan 8.380 nan 0.000 0.543 216 K N -1.847 118.373 120.400 -0.299 0.000 2.402 216 K HA 0.269 4.588 4.320 -0.002 0.000 0.204 216 K C 0.598 176.932 176.600 -0.443 0.000 1.056 216 K CA -0.153 55.904 56.287 -0.383 0.000 1.069 216 K CB 0.427 32.633 32.500 -0.489 0.000 0.888 216 K HN 0.434 nan 8.250 nan 0.000 0.546 217 F N 1.928 121.726 119.950 -0.253 0.000 2.693 217 F HA 0.367 4.893 4.527 -0.002 0.000 0.303 217 F C 0.195 175.887 175.800 -0.180 0.000 1.097 217 F CA -0.380 57.380 58.000 -0.399 0.000 1.330 217 F CB 0.105 38.396 39.000 -1.181 0.000 1.067 217 F HN -0.118 nan 8.300 nan 0.000 0.565 218 L N -1.770 119.475 121.223 0.036 0.000 4.351 218 L HA -0.277 4.062 4.340 -0.002 0.000 0.410 218 L C -0.296 176.639 176.870 0.109 0.000 1.150 218 L CA -0.441 54.437 54.840 0.064 0.000 0.961 218 L CB -3.012 39.096 42.059 0.081 0.000 2.130 218 L HN 0.172 nan 8.230 nan 0.000 0.787 219 C N 0.068 119.452 119.300 0.139 0.000 2.405 219 C HA 0.563 5.022 4.460 -0.002 0.000 0.365 219 C C 1.261 176.363 174.990 0.187 0.000 1.233 219 C CA -0.580 58.580 59.018 0.237 0.000 2.230 219 C CB 1.720 29.596 27.740 0.228 0.000 2.443 219 C HN 0.217 nan 8.230 nan 0.000 0.556 220 V N 4.138 124.216 119.914 0.274 0.000 2.673 220 V HA 0.184 4.303 4.120 -0.002 0.000 0.303 220 V C -0.164 176.076 176.094 0.243 0.000 1.046 220 V CA 0.021 62.456 62.300 0.224 0.000 1.126 220 V CB 0.857 32.789 31.823 0.182 0.000 0.934 220 V HN 0.676 nan 8.190 nan 0.000 0.487 221 L N 8.075 129.437 121.223 0.232 0.000 2.264 221 L HA 0.477 4.816 4.340 -0.002 0.000 0.289 221 L C -0.071 176.935 176.870 0.226 0.000 1.044 221 L CA 0.050 54.998 54.840 0.180 0.000 0.807 221 L CB 1.112 43.242 42.059 0.119 0.000 1.192 221 L HN 0.837 nan 8.230 nan 0.000 0.425 222 M N 3.899 123.571 119.600 0.119 0.000 2.162 222 M HA 0.180 4.659 4.480 -0.002 0.000 0.356 222 M C 0.726 177.018 176.300 -0.013 0.000 1.303 222 M CA 0.263 55.506 55.300 -0.095 0.000 1.116 222 M CB 1.069 33.585 32.600 -0.139 0.000 1.632 222 M HN 0.884 nan 8.290 nan 0.000 0.469 223 S N 2.252 117.938 115.700 -0.023 0.000 2.492 223 S HA 0.209 4.678 4.470 -0.002 0.000 0.218 223 S C -0.022 174.630 174.600 0.086 0.000 1.016 223 S CA -0.111 58.122 58.200 0.055 0.000 0.916 223 S CB 0.225 63.477 63.200 0.086 0.000 0.791 223 S HN 0.818 nan 8.310 nan 0.000 0.513 224 D N -0.486 119.963 120.400 0.081 0.000 2.648 224 D HA 0.449 5.088 4.640 -0.002 0.000 0.244 224 D C -1.892 174.530 176.300 0.204 0.000 1.244 224 D CA -0.618 53.475 54.000 0.155 0.000 0.772 224 D CB 1.434 42.406 40.800 0.285 0.000 1.379 224 D HN 0.347 nan 8.370 nan 0.000 0.428 225 W N 1.977 123.341 121.300 0.107 0.000 3.137 225 W HA 0.714 5.373 4.660 -0.003 0.000 0.324 225 W C -1.949 174.718 176.519 0.246 0.000 1.253 225 W CA -1.271 56.090 57.345 0.026 0.000 1.183 225 W CB 0.331 29.756 29.460 -0.058 0.000 1.424 225 W HN 0.411 nan 8.180 nan 0.000 0.566 226 F N 0.056 120.164 119.950 0.262 0.000 2.741 226 F HA 0.437 4.962 4.527 -0.002 0.000 0.311 226 F C -1.508 174.484 175.800 0.321 0.000 1.149 226 F CA -1.241 56.824 58.000 0.108 0.000 0.930 226 F CB 1.150 40.166 39.000 0.025 0.000 1.312 226 F HN 0.287 nan 8.300 nan 0.000 0.450 227 N N 1.760 120.715 118.700 0.425 0.000 2.485 227 N HA 0.243 4.982 4.740 -0.002 0.000 0.243 227 N C -1.955 173.797 175.510 0.403 0.000 0.987 227 N CA -0.429 52.826 53.050 0.342 0.000 0.940 227 N CB 0.781 39.426 38.487 0.265 0.000 1.122 227 N HN 0.699 nan 8.380 nan 0.000 0.509 228 F N 5.513 125.650 119.950 0.311 0.000 2.303 228 F HA 0.299 4.825 4.527 -0.002 0.000 0.368 228 F C 0.476 176.499 175.800 0.371 0.000 1.105 228 F CA -0.296 57.920 58.000 0.361 0.000 1.153 228 F CB -0.267 39.048 39.000 0.525 0.000 1.362 228 F HN 0.568 nan 8.300 nan 0.000 0.511 229 H N 3.627 122.650 119.070 -0.078 0.000 2.713 229 H HA -0.208 4.347 4.556 -0.001 0.000 0.311 229 H C 1.481 176.788 175.328 -0.034 0.000 1.175 229 H CA 1.010 57.002 56.048 -0.092 0.000 1.143 229 H CB -1.287 28.348 29.762 -0.212 0.000 1.434 229 H HN 1.082 nan 8.280 nan 0.000 0.418 230 G N -0.512 108.321 108.800 0.054 0.000 2.241 230 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 230 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 230 G C 0.039 174.909 174.900 -0.049 0.000 0.998 230 G CA 0.307 45.390 45.100 -0.028 0.000 0.621 230 G HN 0.663 nan 8.290 nan 0.000 0.519 231 H N 1.528 120.726 119.070 0.214 0.000 2.800 231 H HA 0.356 4.911 4.556 -0.002 0.000 0.291 231 H C 0.978 176.410 175.328 0.174 0.000 1.076 231 H CA -0.133 56.041 56.048 0.210 0.000 1.452 231 H CB 0.522 30.454 29.762 0.283 0.000 1.461 231 H HN 0.150 nan 8.280 nan 0.000 0.488 232 M N 2.993 122.724 119.600 0.218 0.000 2.246 232 M HA 0.050 4.529 4.480 -0.002 0.000 0.350 232 M C 0.203 176.525 176.300 0.037 0.000 1.406 232 M CA -0.012 55.370 55.300 0.136 0.000 1.089 232 M CB -0.368 32.297 32.600 0.109 0.000 1.782 232 M HN 0.479 nan 8.290 nan 0.000 0.457 233 C N 5.628 124.815 119.300 -0.189 0.000 2.455 233 C HA 0.774 5.233 4.460 -0.002 0.000 0.320 233 C C 0.133 174.902 174.990 -0.370 0.000 1.226 233 C CA -0.870 57.890 59.018 -0.430 0.000 1.569 233 C CB 1.008 28.078 27.740 -1.117 0.000 2.200 233 C HN 0.818 nan 8.230 nan 0.000 0.491 234 I N 2.744 123.179 120.570 -0.225 0.000 2.478 234 I HA 0.563 4.731 4.170 -0.002 0.000 0.287 234 I C 0.157 176.063 176.117 -0.351 0.000 1.042 234 I CA -0.201 60.951 61.300 -0.246 0.000 1.067 234 I CB 1.432 39.310 38.000 -0.203 0.000 1.233 234 I HN 0.725 nan 8.210 nan 0.000 0.431 235 A N 6.756 129.342 122.820 -0.391 0.000 2.292 235 A HA 0.905 5.224 4.320 -0.002 0.000 0.319 235 A C -1.055 176.271 177.584 -0.430 0.000 1.206 235 A CA -0.139 51.733 52.037 -0.275 0.000 0.835 235 A CB 0.369 19.298 19.000 -0.118 0.000 1.164 235 A HN 0.582 nan 8.150 nan 0.000 0.505 236 F N -0.066 119.912 119.950 0.046 0.000 2.629 236 F HA 0.396 4.922 4.527 -0.002 0.000 0.316 236 F C 0.565 176.400 175.800 0.059 0.000 1.081 236 F CA -0.879 57.158 58.000 0.062 0.000 0.954 236 F CB 1.384 40.419 39.000 0.058 0.000 1.337 236 F HN 0.759 nan 8.300 nan 0.000 0.474 237 E N 1.317 121.701 120.200 0.306 0.000 2.452 237 E HA 0.130 4.479 4.350 -0.002 0.000 0.261 237 E C -1.069 175.624 176.600 0.154 0.000 0.987 237 E CA -0.451 56.059 56.400 0.183 0.000 0.926 237 E CB 0.974 30.757 29.700 0.139 0.000 0.934 237 E HN 0.495 nan 8.360 nan 0.000 0.452 238 L N 4.850 126.139 121.223 0.109 0.000 2.278 238 L HA 0.298 4.637 4.340 -0.002 0.000 0.287 238 L C -0.930 175.979 176.870 0.065 0.000 1.072 238 L CA 0.024 54.913 54.840 0.081 0.000 0.819 238 L CB 0.385 42.484 42.059 0.066 0.000 1.176 238 L HN 0.647 nan 8.230 nan 0.000 0.435 239 L N 3.417 124.674 121.223 0.057 0.000 2.391 239 L HA 0.780 5.119 4.340 -0.002 0.000 0.266 239 L C 0.978 177.891 176.870 0.071 0.000 1.035 239 L CA -0.743 54.132 54.840 0.058 0.000 0.877 239 L CB 0.842 42.928 42.059 0.046 0.000 1.504 239 L HN 0.649 nan 8.230 nan 0.000 0.503 240 G N -0.691 108.167 108.800 0.097 0.000 2.509 240 G HA2 0.301 4.260 3.960 -0.002 0.000 0.269 240 G HA3 0.301 4.260 3.960 -0.002 0.000 0.269 240 G C -0.638 174.357 174.900 0.159 0.000 1.416 240 G CA -0.670 44.510 45.100 0.134 0.000 1.052 240 G HN 0.428 nan 8.290 nan 0.000 0.542 241 K N 0.491 121.028 120.400 0.228 0.000 2.414 241 K HA 0.045 4.364 4.320 -0.002 0.000 0.272 241 K C 0.372 177.118 176.600 0.243 0.000 0.993 241 K CA 0.015 56.451 56.287 0.248 0.000 0.964 241 K CB 0.393 33.094 32.500 0.336 0.000 0.925 241 K HN 0.663 nan 8.250 nan 0.000 0.487 242 N N -0.502 118.298 118.700 0.167 0.000 2.399 242 N HA -0.054 4.685 4.740 -0.002 0.000 0.250 242 N C 0.783 176.379 175.510 0.142 0.000 1.272 242 N CA -0.015 53.087 53.050 0.087 0.000 0.928 242 N CB 0.606 39.143 38.487 0.083 0.000 1.158 242 N HN 0.569 nan 8.380 nan 0.000 0.463 243 T N -2.851 111.697 114.554 -0.010 0.000 2.995 243 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 243 T C 1.262 176.191 174.700 0.383 0.000 1.091 243 T CA 0.486 62.626 62.100 0.067 0.000 1.128 243 T CB -0.602 68.145 68.868 -0.202 0.000 0.891 243 T HN 0.478 nan 8.240 nan 0.000 0.492 244 F N 2.503 122.582 119.950 0.215 0.000 2.128 244 F HA 0.109 4.635 4.527 -0.002 0.000 0.295 244 F C 2.371 178.265 175.800 0.158 0.000 1.100 244 F CA 1.484 59.617 58.000 0.222 0.000 1.260 244 F CB -0.488 38.619 39.000 0.179 0.000 1.009 244 F HN 0.139 nan 8.300 nan 0.000 0.476 245 E N 0.033 120.323 120.200 0.151 0.000 2.058 245 E HA -0.299 4.050 4.350 -0.002 0.000 0.194 245 E C 2.151 178.710 176.600 -0.068 0.000 0.997 245 E CA 1.928 58.338 56.400 0.016 0.000 0.801 245 E CB -0.897 28.892 29.700 0.149 0.000 0.746 245 E HN 0.458 nan 8.360 nan 0.000 0.450 246 F N -0.046 119.908 119.950 0.008 0.000 2.134 246 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 246 F C 1.997 177.660 175.800 -0.229 0.000 1.097 246 F CA 1.352 59.352 58.000 -0.000 0.000 1.264 246 F CB -0.346 38.843 39.000 0.315 0.000 1.001 246 F HN 0.199 nan 8.300 nan 0.000 0.479 247 L N 1.104 122.290 121.223 -0.063 0.000 2.012 247 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 247 L C 2.499 178.838 176.870 -0.884 0.000 1.073 247 L CA 1.943 56.544 54.840 -0.398 0.000 0.748 247 L CB -1.116 40.833 42.059 -0.184 0.000 0.891 247 L HN 0.094 nan 8.230 nan 0.000 0.431 248 K N -0.299 119.411 120.400 -1.151 0.000 2.063 248 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 248 K C 1.843 177.965 176.600 -0.797 0.000 1.048 248 K CA 1.653 57.088 56.287 -1.421 0.000 0.928 248 K CB -0.211 31.709 32.500 -0.966 0.000 0.713 248 K HN 0.425 nan 8.250 nan 0.000 0.442 249 E N 0.554 120.387 120.200 -0.612 0.000 2.268 249 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 249 E C 1.102 177.342 176.600 -0.600 0.000 0.995 249 E CA 0.647 56.732 56.400 -0.525 0.000 0.836 249 E CB -0.251 29.140 29.700 -0.514 0.000 0.763 249 E HN 0.271 nan 8.360 nan 0.000 0.491 250 N N 1.082 119.375 118.700 -0.678 0.000 2.295 250 N HA -0.053 4.686 4.740 -0.002 0.000 0.221 250 N C -0.148 175.136 175.510 -0.377 0.000 1.129 250 N CA 0.000 52.718 53.050 -0.554 0.000 0.836 250 N CB -0.324 37.822 38.487 -0.568 0.000 1.040 250 N HN -0.078 nan 8.380 nan 0.000 0.494 251 N N 0.152 118.633 118.700 -0.365 0.000 2.725 251 N HA -0.271 4.468 4.740 -0.002 0.000 0.249 251 N C -0.784 174.735 175.510 0.014 0.000 1.103 251 N CA 0.775 53.735 53.050 -0.150 0.000 0.707 251 N CB -1.782 36.658 38.487 -0.078 0.000 1.043 251 N HN 0.323 nan 8.380 nan 0.000 0.553 252 F N -3.194 116.671 119.950 -0.142 0.000 3.006 252 F HA -0.310 4.216 4.527 -0.002 0.000 0.289 252 F C 0.590 176.345 175.800 -0.075 0.000 0.772 252 F CA 1.122 59.068 58.000 -0.090 0.000 1.162 252 F CB -1.513 37.480 39.000 -0.013 0.000 1.382 252 F HN 0.222 nan 8.300 nan 0.000 0.406 253 Q N 2.061 121.839 119.800 -0.036 0.000 2.311 253 Q HA 0.233 4.572 4.340 -0.002 0.000 0.272 253 Q C -1.753 174.168 176.000 -0.132 0.000 1.012 253 Q CA -1.466 54.299 55.803 -0.063 0.000 0.891 253 Q CB 0.195 28.879 28.738 -0.089 0.000 1.201 253 Q HN 0.104 nan 8.270 nan 0.000 0.391 254 P HA 0.049 nan 4.420 nan 0.000 0.274 254 P C -0.717 176.506 177.300 -0.129 0.000 1.246 254 P CA -0.262 62.772 63.100 -0.109 0.000 0.795 254 P CB 0.450 32.080 31.700 -0.117 0.000 1.006 255 Y N 0.089 120.421 120.300 0.053 0.000 2.411 255 Y HA 0.161 4.711 4.550 -0.002 0.000 0.333 255 Y C -1.331 174.567 175.900 -0.003 0.000 1.186 255 Y CA -1.445 56.689 58.100 0.057 0.000 1.381 255 Y CB -1.114 37.404 38.460 0.097 0.000 1.273 255 Y HN 0.299 nan 8.280 nan 0.000 0.546 256 P HA -0.103 nan 4.420 nan 0.000 0.268 256 P C 0.934 178.293 177.300 0.097 0.000 1.208 256 P CA -0.210 62.865 63.100 -0.042 0.000 0.777 256 P CB 0.731 32.255 31.700 -0.294 0.000 0.875 257 L N 4.499 125.802 121.223 0.133 0.000 2.043 257 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 257 L C -1.005 175.979 176.870 0.189 0.000 1.075 257 L CA 2.810 57.767 54.840 0.195 0.000 0.752 257 L CB -2.329 39.788 42.059 0.097 0.000 0.891 257 L HN 0.308 nan 8.230 nan 0.000 0.432 258 P HA -0.119 nan 4.420 nan 0.000 0.218 258 P C 1.331 178.796 177.300 0.275 0.000 1.149 258 P CA 1.375 64.567 63.100 0.153 0.000 0.817 258 P CB -0.140 31.636 31.700 0.126 0.000 0.785 259 H N -1.170 117.968 119.070 0.115 0.000 2.326 259 H HA -0.058 4.497 4.556 -0.002 0.000 0.301 259 H C 1.852 177.230 175.328 0.083 0.000 1.081 259 H CA 0.742 56.851 56.048 0.101 0.000 1.334 259 H CB -0.456 29.373 29.762 0.112 0.000 1.385 259 H HN -0.113 nan 8.280 nan 0.000 0.504 260 V N 1.088 121.176 119.914 0.290 0.000 2.287 260 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 260 V C 2.521 178.819 176.094 0.339 0.000 1.053 260 V CA 2.032 64.506 62.300 0.289 0.000 1.027 260 V CB -0.535 31.510 31.823 0.370 0.000 0.646 260 V HN 0.350 nan 8.190 nan 0.000 0.447 261 R N -0.840 119.859 120.500 0.332 0.000 2.073 261 R HA -0.214 4.125 4.340 -0.002 0.000 0.234 261 R C 2.497 178.982 176.300 0.309 0.000 1.134 261 R CA 2.024 58.257 56.100 0.222 0.000 0.952 261 R CB -0.498 29.682 30.300 -0.201 0.000 0.850 261 R HN 0.738 nan 8.270 nan 0.000 0.433 262 H N -0.225 118.913 119.070 0.114 0.000 2.357 262 H HA -0.082 4.473 4.556 -0.002 0.000 0.301 262 H C 2.066 177.460 175.328 0.111 0.000 1.082 262 H CA 1.789 57.886 56.048 0.081 0.000 1.342 262 H CB 0.066 29.829 29.762 0.002 0.000 1.389 262 H HN 0.241 nan 8.280 nan 0.000 0.511 263 M N 0.287 119.882 119.600 -0.010 0.000 2.117 263 M HA -0.145 4.334 4.480 -0.002 0.000 0.262 263 M C 2.845 179.190 176.300 0.074 0.000 1.065 263 M CA 1.332 56.579 55.300 -0.089 0.000 1.114 263 M CB -0.253 32.245 32.600 -0.170 0.000 1.361 263 M HN 0.365 nan 8.290 nan 0.000 0.408 264 A N -0.182 122.791 122.820 0.254 0.000 1.883 264 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 264 A C 2.024 179.785 177.584 0.296 0.000 1.186 264 A CA 1.775 54.028 52.037 0.358 0.000 0.624 264 A CB -1.235 18.117 19.000 0.587 0.000 0.822 264 A HN 0.575 nan 8.150 nan 0.000 0.444 265 Y N 0.577 120.917 120.300 0.066 0.000 2.165 265 Y HA -0.262 4.287 4.550 -0.002 0.000 0.286 265 Y C 2.563 178.335 175.900 -0.213 0.000 1.155 265 Y CA 2.330 60.157 58.100 -0.455 0.000 1.164 265 Y CB -0.492 37.670 38.460 -0.497 0.000 0.978 265 Y HN 0.470 nan 8.280 nan 0.000 0.513 266 Q N -0.271 119.452 119.800 -0.129 0.000 2.084 266 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 266 Q C 2.342 178.288 176.000 -0.091 0.000 0.978 266 Q CA 1.925 57.628 55.803 -0.167 0.000 0.844 266 Q CB -0.268 28.345 28.738 -0.209 0.000 0.898 266 Q HN 0.508 nan 8.270 nan 0.000 0.426 267 L N -0.315 120.869 121.223 -0.065 0.000 2.046 267 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 267 L C 2.569 179.402 176.870 -0.063 0.000 1.077 267 L CA 0.745 55.552 54.840 -0.055 0.000 0.747 267 L CB -0.480 41.559 42.059 -0.032 0.000 0.896 267 L HN 0.389 nan 8.230 nan 0.000 0.432 268 C N -1.086 118.179 119.300 -0.060 0.000 2.429 268 C HA -0.215 4.244 4.460 -0.002 0.000 0.277 268 C C 2.811 177.739 174.990 -0.103 0.000 1.262 268 C CA 1.160 60.138 59.018 -0.066 0.000 1.733 268 C CB -1.066 26.657 27.740 -0.027 0.000 2.010 268 C HN 0.595 nan 8.230 nan 0.000 0.483 269 H N 1.190 120.096 119.070 -0.274 0.000 2.357 269 H HA -0.006 4.549 4.556 -0.002 0.000 0.301 269 H C 2.146 177.464 175.328 -0.017 0.000 1.082 269 H CA 2.055 57.980 56.048 -0.205 0.000 1.342 269 H CB -0.243 29.297 29.762 -0.370 0.000 1.389 269 H HN 0.326 nan 8.280 nan 0.000 0.511 270 A N 0.948 123.744 122.820 -0.040 0.000 1.877 270 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 270 A C 2.269 179.840 177.584 -0.021 0.000 1.186 270 A CA 1.467 53.508 52.037 0.005 0.000 0.620 270 A CB -0.593 18.444 19.000 0.062 0.000 0.822 270 A HN 0.450 nan 8.150 nan 0.000 0.443 271 L N -0.622 120.515 121.223 -0.142 0.000 2.240 271 L HA -0.027 4.312 4.340 -0.002 0.000 0.211 271 L C 2.542 179.074 176.870 -0.563 0.000 1.106 271 L CA 1.335 55.957 54.840 -0.362 0.000 0.793 271 L CB -1.171 40.641 42.059 -0.411 0.000 0.927 271 L HN 0.525 nan 8.230 nan 0.000 0.446 272 R N -0.104 120.213 120.500 -0.305 0.000 2.081 272 R HA -0.240 4.099 4.340 -0.002 0.000 0.235 272 R C 2.400 178.577 176.300 -0.204 0.000 1.131 272 R CA 1.533 57.514 56.100 -0.199 0.000 0.960 272 R CB -0.493 29.750 30.300 -0.094 0.000 0.856 272 R HN 0.226 nan 8.270 nan 0.000 0.436 273 F N 1.420 121.106 119.950 -0.440 0.000 2.069 273 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 273 F C 2.017 177.611 175.800 -0.342 0.000 1.113 273 F CA 1.448 59.090 58.000 -0.596 0.000 1.214 273 F CB -0.673 37.718 39.000 -1.015 0.000 0.978 273 F HN 0.056 nan 8.300 nan 0.000 0.474 274 L N 0.688 121.617 121.223 -0.490 0.000 1.989 274 L HA -0.269 4.070 4.340 -0.002 0.000 0.211 274 L C 2.568 179.317 176.870 -0.202 0.000 1.071 274 L CA 2.353 56.944 54.840 -0.414 0.000 0.749 274 L CB -1.249 40.757 42.059 -0.089 0.000 0.890 274 L HN 0.321 nan 8.230 nan 0.000 0.431 275 H N -1.782 117.187 119.070 -0.170 0.000 2.387 275 H HA -0.148 4.407 4.556 -0.002 0.000 0.299 275 H C 1.903 177.161 175.328 -0.117 0.000 1.099 275 H CA 1.017 57.006 56.048 -0.098 0.000 1.315 275 H CB 0.124 29.862 29.762 -0.040 0.000 1.380 275 H HN 0.318 nan 8.280 nan 0.000 0.513 276 E N 0.569 120.736 120.200 -0.054 0.000 2.418 276 E HA -0.048 4.300 4.350 -0.002 0.000 0.197 276 E C 0.885 177.412 176.600 -0.122 0.000 1.026 276 E CA 0.226 56.574 56.400 -0.087 0.000 0.862 276 E CB -0.065 29.561 29.700 -0.123 0.000 0.799 276 E HN 0.488 nan 8.360 nan 0.000 0.518 277 N N 0.511 119.094 118.700 -0.196 0.000 2.321 277 N HA 0.057 4.796 4.740 -0.002 0.000 0.242 277 N C -0.513 174.996 175.510 -0.003 0.000 1.141 277 N CA 0.078 53.038 53.050 -0.150 0.000 0.864 277 N CB 0.992 39.278 38.487 -0.336 0.000 1.100 277 N HN 0.115 nan 8.380 nan 0.000 0.510 278 Q N -0.337 119.480 119.800 0.027 0.000 2.475 278 Q HA -0.140 4.199 4.340 -0.002 0.000 0.280 278 Q C -0.968 175.080 176.000 0.080 0.000 1.234 278 Q CA 0.817 56.681 55.803 0.102 0.000 0.873 278 Q CB -1.825 27.031 28.738 0.197 0.000 1.256 278 Q HN 0.455 nan 8.270 nan 0.000 0.475 279 L N -0.743 120.463 121.223 -0.029 0.000 2.370 279 L HA 0.781 5.120 4.340 -0.002 0.000 0.266 279 L C -0.070 176.821 176.870 0.034 0.000 1.002 279 L CA -0.695 54.062 54.840 -0.140 0.000 0.818 279 L CB 2.359 44.241 42.059 -0.295 0.000 1.325 279 L HN -0.025 nan 8.230 nan 0.000 0.418 280 T N -0.175 114.399 114.554 0.033 0.000 2.881 280 T HA 0.218 4.567 4.350 -0.002 0.000 0.290 280 T C 0.446 175.206 174.700 0.101 0.000 1.000 280 T CA -0.425 61.758 62.100 0.139 0.000 0.978 280 T CB 1.543 70.528 68.868 0.196 0.000 0.997 280 T HN 0.570 nan 8.240 nan 0.000 0.443 281 H N 3.306 122.400 119.070 0.041 0.000 2.299 281 H HA -0.135 4.420 4.556 -0.002 0.000 0.302 281 H C 1.815 177.056 175.328 -0.145 0.000 1.078 281 H CA 3.065 59.071 56.048 -0.070 0.000 1.323 281 H CB 0.066 29.746 29.762 -0.136 0.000 1.381 281 H HN 0.994 nan 8.280 nan 0.000 0.498 282 T N -2.420 112.168 114.554 0.057 0.000 7.013 282 T HA -0.251 4.098 4.350 -0.002 0.000 0.288 282 T C 0.287 174.948 174.700 -0.066 0.000 2.146 282 T CA 1.722 63.729 62.100 -0.156 0.000 3.498 282 T CB -2.008 66.624 68.868 -0.394 0.000 1.517 282 T HN 0.471 nan 8.240 nan 0.000 1.113 283 D N 0.695 121.203 120.400 0.180 0.000 2.952 283 D HA 0.471 5.110 4.640 -0.002 0.000 0.373 283 D C 0.061 176.332 176.300 -0.049 0.000 1.360 283 D CA -0.535 53.497 54.000 0.053 0.000 0.788 283 D CB -0.112 40.690 40.800 0.003 0.000 1.192 283 D HN 0.708 nan 8.370 nan 0.000 0.462 284 L N 1.650 122.738 121.223 -0.226 0.000 2.380 284 L HA 0.379 4.718 4.340 -0.002 0.000 0.273 284 L C 0.506 177.101 176.870 -0.458 0.000 1.138 284 L CA 0.209 54.775 54.840 -0.456 0.000 0.832 284 L CB 0.603 42.409 42.059 -0.422 0.000 1.124 284 L HN 0.125 nan 8.230 nan 0.000 0.454 285 K N 1.761 121.833 120.400 -0.547 0.000 2.642 285 K HA 0.372 4.691 4.320 -0.002 0.000 0.290 285 K C -2.804 173.514 176.600 -0.470 0.000 1.006 285 K CA -1.468 54.303 56.287 -0.861 0.000 0.869 285 K CB 1.198 33.229 32.500 -0.782 0.000 1.499 285 K HN -0.066 nan 8.250 nan 0.000 0.403 286 P HA -0.142 nan 4.420 nan 0.000 0.219 286 P C 0.274 177.602 177.300 0.046 0.000 1.146 286 P CA 1.266 64.365 63.100 -0.003 0.000 0.808 286 P CB 0.146 32.011 31.700 0.275 0.000 0.779 287 E N -0.854 119.336 120.200 -0.015 0.000 2.204 287 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 287 E C 1.163 177.736 176.600 -0.046 0.000 0.989 287 E CA 0.822 57.234 56.400 0.020 0.000 0.824 287 E CB -0.692 28.987 29.700 -0.036 0.000 0.756 287 E HN 0.242 nan 8.360 nan 0.000 0.477 288 N N 0.033 118.657 118.700 -0.126 0.000 2.268 288 N HA 0.061 4.800 4.740 -0.002 0.000 0.204 288 N C -0.685 174.715 175.510 -0.183 0.000 1.124 288 N CA 0.193 53.148 53.050 -0.159 0.000 0.838 288 N CB 0.651 39.020 38.487 -0.196 0.000 0.994 288 N HN 0.060 nan 8.380 nan 0.000 0.489 289 I N 1.684 122.157 120.570 -0.163 0.000 2.355 289 I HA 0.319 4.488 4.170 -0.002 0.000 0.288 289 I C -0.428 175.549 176.117 -0.233 0.000 0.999 289 I CA -0.864 60.321 61.300 -0.191 0.000 1.163 289 I CB 1.013 38.913 38.000 -0.166 0.000 1.316 289 I HN -0.261 nan 8.210 nan 0.000 0.454 290 L N 6.288 127.379 121.223 -0.220 0.000 2.334 290 L HA 0.514 4.853 4.340 -0.002 0.000 0.276 290 L C -0.223 176.503 176.870 -0.240 0.000 1.014 290 L CA -0.445 54.282 54.840 -0.188 0.000 0.815 290 L CB 0.996 43.015 42.059 -0.067 0.000 1.268 290 L HN 0.166 nan 8.230 nan 0.000 0.428 291 F N 1.507 121.428 119.950 -0.049 0.000 2.484 291 F HA 0.139 4.665 4.527 -0.002 0.000 0.360 291 F C 1.563 177.338 175.800 -0.041 0.000 1.101 291 F CA -0.113 57.840 58.000 -0.079 0.000 1.251 291 F CB 0.608 39.547 39.000 -0.102 0.000 1.132 291 F HN 0.221 nan 8.300 nan 0.000 0.570 292 V N 1.368 121.374 119.914 0.154 0.000 2.332 292 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 292 V C 0.781 176.926 176.094 0.085 0.000 1.055 292 V CA 1.717 64.069 62.300 0.086 0.000 1.038 292 V CB -0.563 31.293 31.823 0.055 0.000 0.651 292 V HN 0.761 nan 8.190 nan 0.000 0.450 293 N N -0.829 117.922 118.700 0.084 0.000 2.500 293 N HA 0.108 4.847 4.740 -0.002 0.000 0.291 293 N C 0.141 175.643 175.510 -0.014 0.000 1.092 293 N CA 0.420 53.494 53.050 0.040 0.000 0.890 293 N CB 2.120 40.607 38.487 -0.001 0.000 1.466 293 N HN 0.165 nan 8.380 nan 0.000 0.507 294 S N 1.020 116.742 115.700 0.037 0.000 2.614 294 S HA 0.184 4.653 4.470 -0.002 0.000 0.230 294 S C 0.330 174.995 174.600 0.108 0.000 0.952 294 S CA -0.411 57.785 58.200 -0.006 0.000 0.949 294 S CB 0.081 63.434 63.200 0.256 0.000 0.786 294 S HN 0.439 nan 8.310 nan 0.000 0.478 295 E N 2.297 122.509 120.200 0.020 0.000 2.452 295 E HA 0.208 4.557 4.350 -0.002 0.000 0.261 295 E C -0.246 176.385 176.600 0.051 0.000 0.987 295 E CA 0.212 56.599 56.400 -0.023 0.000 0.926 295 E CB 0.274 29.919 29.700 -0.091 0.000 0.934 295 E HN 0.619 nan 8.360 nan 0.000 0.452 296 F N -0.638 119.347 119.950 0.059 0.000 2.598 296 F HA 0.551 5.077 4.527 -0.002 0.000 0.327 296 F C 0.106 175.925 175.800 0.031 0.000 1.057 296 F CA -1.341 56.714 58.000 0.092 0.000 0.957 296 F CB 0.805 39.936 39.000 0.218 0.000 1.278 296 F HN 0.255 nan 8.300 nan 0.000 0.484 297 E N -0.248 120.126 120.200 0.290 0.000 2.207 297 E HA 0.535 4.884 4.350 -0.002 0.000 0.270 297 E C -1.279 175.488 176.600 0.278 0.000 0.927 297 E CA -1.080 55.416 56.400 0.160 0.000 0.799 297 E CB 1.749 31.493 29.700 0.074 0.000 1.172 297 E HN 0.586 nan 8.360 nan 0.000 0.404 298 T N 3.074 117.729 114.554 0.169 0.000 2.771 298 T HA 0.155 4.504 4.350 -0.002 0.000 0.291 298 T C 0.577 175.266 174.700 -0.019 0.000 0.954 298 T CA -0.489 61.688 62.100 0.128 0.000 1.045 298 T CB 0.743 69.673 68.868 0.103 0.000 0.917 298 T HN 0.361 nan 8.240 nan 0.000 0.484 299 L N 2.944 124.124 121.223 -0.072 0.000 2.145 299 L HA 0.332 4.671 4.340 -0.002 0.000 0.201 299 L C -0.156 176.327 176.870 -0.644 0.000 1.075 299 L CA 1.269 55.919 54.840 -0.316 0.000 0.773 299 L CB -0.318 41.624 42.059 -0.195 0.000 0.936 299 L HN 0.636 nan 8.230 nan 0.000 0.451 300 Y N -2.108 118.198 120.300 0.009 0.000 2.588 300 Y HA 0.375 4.924 4.550 -0.002 0.000 0.343 300 Y C 0.026 175.930 175.900 0.007 0.000 1.065 300 Y CA -1.061 57.043 58.100 0.006 0.000 1.038 300 Y CB 1.468 39.926 38.460 -0.004 0.000 1.297 300 Y HN -0.122 nan 8.280 nan 0.000 0.467 301 N N 1.598 120.410 118.700 0.188 0.000 2.722 301 N HA 0.086 4.825 4.740 -0.002 0.000 0.242 301 N C -1.642 173.934 175.510 0.110 0.000 1.398 301 N CA -0.133 52.985 53.050 0.113 0.000 0.755 301 N CB 0.579 39.116 38.487 0.084 0.000 1.268 301 N HN 0.808 nan 8.380 nan 0.000 0.522 302 E N 1.508 121.767 120.200 0.097 0.000 2.331 302 E HA 0.034 4.383 4.350 -0.002 0.000 0.272 302 E C -0.228 176.431 176.600 0.098 0.000 1.036 302 E CA -0.365 56.085 56.400 0.083 0.000 0.864 302 E CB 0.918 30.638 29.700 0.034 0.000 1.035 302 E HN 0.454 nan 8.360 nan 0.000 0.408 306 C N 1.746 121.020 119.300 -0.043 0.000 2.652 306 C HA 0.524 4.983 4.460 -0.002 0.000 0.412 306 C C 1.035 175.998 174.990 -0.044 0.000 1.294 306 C CA -0.084 58.903 59.018 -0.053 0.000 2.127 306 C CB -0.269 27.427 27.740 -0.072 0.000 2.691 306 C HN 0.961 nan 8.230 nan 0.000 0.615 307 E N 1.595 121.762 120.200 -0.054 0.000 2.417 307 E HA 0.015 4.363 4.350 -0.002 0.000 0.261 307 E C -0.065 176.484 176.600 -0.085 0.000 1.000 307 E CA 0.256 56.631 56.400 -0.041 0.000 0.919 307 E CB 0.437 30.107 29.700 -0.049 0.000 0.955 307 E HN 0.680 nan 8.360 nan 0.000 0.455 308 E N 4.424 124.615 120.200 -0.015 0.000 2.130 308 E HA 0.154 4.503 4.350 -0.002 0.000 0.284 308 E C -1.079 175.491 176.600 -0.050 0.000 1.018 308 E CA -0.372 56.014 56.400 -0.024 0.000 0.817 308 E CB 0.644 30.401 29.700 0.096 0.000 1.078 308 E HN 0.307 nan 8.360 nan 0.000 0.396 309 K N 2.120 122.433 120.400 -0.146 0.000 2.318 309 K HA 0.493 4.812 4.320 -0.002 0.000 0.249 309 K C -1.095 175.526 176.600 0.036 0.000 0.942 309 K CA -0.832 55.367 56.287 -0.147 0.000 0.808 309 K CB 2.271 34.376 32.500 -0.659 0.000 1.189 309 K HN 0.221 nan 8.250 nan 0.000 0.428 310 S N 0.873 116.696 115.700 0.204 0.000 2.538 310 S HA 0.281 4.750 4.470 -0.002 0.000 0.288 310 S C -1.037 173.774 174.600 0.353 0.000 1.108 310 S CA -0.741 57.631 58.200 0.286 0.000 0.971 310 S CB 1.981 65.297 63.200 0.195 0.000 1.041 310 S HN 0.368 nan 8.310 nan 0.000 0.483 311 V N 4.448 124.456 119.914 0.157 0.000 2.715 311 V HA 0.206 4.325 4.120 -0.002 0.000 0.299 311 V C 0.964 176.982 176.094 -0.125 0.000 1.054 311 V CA 0.503 62.651 62.300 -0.253 0.000 1.077 311 V CB 0.984 32.093 31.823 -1.190 0.000 0.972 311 V HN 0.946 nan 8.190 nan 0.000 0.484 312 K N 3.648 123.978 120.400 -0.118 0.000 2.116 312 K HA 0.021 4.340 4.320 -0.002 0.000 0.203 312 K C 0.525 177.038 176.600 -0.145 0.000 1.052 312 K CA 0.764 57.001 56.287 -0.084 0.000 0.952 312 K CB 0.033 32.498 32.500 -0.059 0.000 0.729 312 K HN 0.641 nan 8.250 nan 0.000 0.446 313 N N 0.454 119.027 118.700 -0.213 0.000 2.448 313 N HA 0.035 4.774 4.740 -0.002 0.000 0.279 313 N C -0.337 175.045 175.510 -0.214 0.000 1.025 313 N CA -0.300 52.651 53.050 -0.164 0.000 0.898 313 N CB 1.697 40.125 38.487 -0.097 0.000 1.303 313 N HN -0.039 nan 8.380 nan 0.000 0.495 314 T N -0.805 113.669 114.554 -0.134 0.000 3.188 314 T HA 0.187 4.536 4.350 -0.002 0.000 0.250 314 T C 0.194 174.920 174.700 0.043 0.000 1.077 314 T CA -0.355 61.712 62.100 -0.055 0.000 0.967 314 T CB -0.447 68.365 68.868 -0.093 0.000 1.006 314 T HN 0.280 nan 8.240 nan 0.000 0.552 315 S N 2.628 118.372 115.700 0.072 0.000 2.533 315 S HA 0.469 4.938 4.470 -0.002 0.000 0.282 315 S C 0.401 175.017 174.600 0.027 0.000 1.304 315 S CA -0.724 57.488 58.200 0.019 0.000 1.063 315 S CB -0.094 63.132 63.200 0.043 0.000 0.881 315 S HN 0.671 nan 8.310 nan 0.000 0.493 316 I N 0.299 120.816 120.570 -0.088 0.000 3.108 316 I HA 0.791 4.960 4.170 -0.002 0.000 0.312 316 I C -0.594 175.469 176.117 -0.089 0.000 1.095 316 I CA -1.335 59.881 61.300 -0.140 0.000 1.000 316 I CB 1.666 39.491 38.000 -0.292 0.000 1.229 316 I HN 0.250 nan 8.210 nan 0.000 0.454 317 R N 2.116 122.566 120.500 -0.085 0.000 2.795 317 R HA 0.627 4.966 4.340 -0.002 0.000 0.275 317 R C -1.389 174.886 176.300 -0.042 0.000 0.981 317 R CA -1.032 55.052 56.100 -0.026 0.000 0.917 317 R CB 2.449 32.759 30.300 0.017 0.000 1.202 317 R HN 0.558 nan 8.270 nan 0.000 0.469 318 V N 1.805 121.733 119.914 0.023 0.000 2.432 318 V HA 0.593 4.712 4.120 -0.002 0.000 0.275 318 V C 0.462 176.592 176.094 0.060 0.000 1.043 318 V CA -0.362 61.928 62.300 -0.017 0.000 0.925 318 V CB 1.130 32.961 31.823 0.013 0.000 0.985 318 V HN 0.910 nan 8.190 nan 0.000 0.466 319 A N 3.296 126.055 122.820 -0.101 0.000 2.389 319 A HA 0.764 5.083 4.320 -0.002 0.000 0.293 319 A C 0.039 177.468 177.584 -0.259 0.000 1.186 319 A CA -0.426 51.548 52.037 -0.105 0.000 0.828 319 A CB 0.840 19.757 19.000 -0.139 0.000 1.369 319 A HN 0.847 nan 8.150 nan 0.000 0.446 320 D N -1.571 118.695 120.400 -0.223 0.000 3.187 320 D HA -0.146 4.493 4.640 -0.002 0.000 0.244 320 D C -0.694 175.346 176.300 -0.434 0.000 1.114 320 D CA 0.596 54.446 54.000 -0.250 0.000 0.920 320 D CB -1.291 39.381 40.800 -0.213 0.000 0.970 320 D HN 0.416 nan 8.370 nan 0.000 0.418 321 F N -0.251 119.589 119.950 -0.184 0.000 2.676 321 F HA 0.306 4.832 4.527 -0.001 0.000 0.300 321 F C 2.324 177.976 175.800 -0.247 0.000 1.160 321 F CA 0.347 58.172 58.000 -0.291 0.000 1.401 321 F CB 0.419 39.332 39.000 -0.144 0.000 1.037 321 F HN 0.333 nan 8.300 nan 0.000 0.522 322 G N -0.912 107.808 108.800 -0.132 0.000 2.598 322 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.215 322 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.215 322 G C 1.492 176.323 174.900 -0.115 0.000 1.131 322 G CA 0.675 45.714 45.100 -0.101 0.000 0.785 322 G HN 0.335 nan 8.290 nan 0.000 0.539 323 S N -0.195 115.387 115.700 -0.196 0.000 2.559 323 S HA 0.528 4.997 4.470 -0.002 0.000 0.226 323 S C 1.115 175.606 174.600 -0.181 0.000 1.000 323 S CA -0.042 58.058 58.200 -0.167 0.000 0.948 323 S CB 0.653 63.745 63.200 -0.179 0.000 0.870 323 S HN 0.562 nan 8.310 nan 0.000 0.497 324 A N 1.917 124.606 122.820 -0.219 0.000 2.462 324 A HA 0.517 4.836 4.320 -0.002 0.000 0.243 324 A C 0.192 177.673 177.584 -0.172 0.000 1.076 324 A CA 0.322 52.245 52.037 -0.190 0.000 0.773 324 A CB 0.121 19.061 19.000 -0.100 0.000 1.010 324 A HN 0.201 nan 8.150 nan 0.000 0.493 325 T N 2.673 117.121 114.554 -0.176 0.000 2.841 325 T HA 0.509 4.858 4.350 -0.002 0.000 0.285 325 T C -0.526 174.020 174.700 -0.256 0.000 0.991 325 T CA -0.091 61.896 62.100 -0.189 0.000 0.966 325 T CB 0.411 69.185 68.868 -0.157 0.000 0.962 325 T HN 0.362 nan 8.240 nan 0.000 0.438 326 F N 1.702 121.540 119.950 -0.186 0.000 2.450 326 F HA 0.185 4.712 4.527 -0.000 0.000 0.339 326 F C 1.761 177.444 175.800 -0.195 0.000 1.146 326 F CA -0.384 57.502 58.000 -0.190 0.000 1.267 326 F CB 0.504 39.324 39.000 -0.299 0.000 1.178 326 F HN 0.543 nan 8.300 nan 0.000 0.585 327 D N -0.106 120.400 120.400 0.175 0.000 2.158 327 D HA -0.209 4.430 4.640 -0.002 0.000 0.197 327 D C 2.026 178.423 176.300 0.160 0.000 0.995 327 D CA 1.702 55.804 54.000 0.169 0.000 0.846 327 D CB -0.378 40.510 40.800 0.146 0.000 0.941 327 D HN 0.617 nan 8.370 nan 0.000 0.456 328 H N -0.429 118.726 119.070 0.141 0.000 2.551 328 H HA 0.246 4.801 4.556 -0.001 0.000 0.266 328 H C 0.320 175.706 175.328 0.095 0.000 0.964 328 H CA 0.109 56.200 56.048 0.072 0.000 1.180 328 H CB 0.005 29.777 29.762 0.017 0.000 1.408 328 H HN 0.108 nan 8.280 nan 0.000 0.563 329 E N 1.091 121.134 120.200 -0.262 0.000 2.314 329 E HA 0.052 4.401 4.350 -0.002 0.000 0.262 329 E C -0.557 176.097 176.600 0.091 0.000 1.093 329 E CA -0.826 55.508 56.400 -0.110 0.000 0.908 329 E CB 1.069 30.677 29.700 -0.152 0.000 1.091 329 E HN 0.348 nan 8.360 nan 0.000 0.425 330 H N 1.046 120.140 119.070 0.040 0.000 3.094 330 H HA -0.050 4.504 4.556 -0.002 0.000 0.320 330 H C -0.939 174.458 175.328 0.114 0.000 1.000 330 H CA 0.495 56.589 56.048 0.076 0.000 1.413 330 H CB 0.103 29.888 29.762 0.039 0.000 1.405 330 H HN 0.293 nan 8.280 nan 0.000 0.586 331 H N 3.395 121.995 119.070 -0.783 0.000 2.594 331 H HA 0.201 4.756 4.556 -0.002 0.000 0.304 331 H C 0.180 175.184 175.328 -0.541 0.000 1.068 331 H CA -0.469 55.236 56.048 -0.573 0.000 1.308 331 H CB 0.669 29.923 29.762 -0.848 0.000 1.409 331 H HN 0.694 nan 8.280 nan 0.000 0.460 332 T N 2.725 117.290 114.554 0.018 0.000 2.934 332 T HA -0.044 4.305 4.350 -0.002 0.000 0.306 332 T C 1.354 176.255 174.700 0.335 0.000 1.042 332 T CA 0.404 62.616 62.100 0.187 0.000 1.145 332 T CB 0.621 69.602 68.868 0.188 0.000 0.982 332 T HN 0.698 nan 8.240 nan 0.000 0.544 333 T N 2.844 117.543 114.554 0.241 0.000 2.732 333 T HA 0.036 4.385 4.350 -0.002 0.000 0.261 333 T C 0.994 175.819 174.700 0.209 0.000 1.040 333 T CA 0.684 62.937 62.100 0.254 0.000 1.145 333 T CB 0.076 69.034 68.868 0.149 0.000 0.866 333 T HN 0.392 nan 8.240 nan 0.000 0.427 334 I N 3.928 124.559 120.570 0.102 0.000 2.306 334 I HA 0.347 4.516 4.170 -0.002 0.000 0.288 334 I C 0.178 176.260 176.117 -0.058 0.000 1.036 334 I CA -0.944 60.361 61.300 0.010 0.000 1.221 334 I CB 0.091 38.099 38.000 0.013 0.000 1.385 334 I HN 0.024 nan 8.210 nan 0.000 0.472 335 V N 3.370 123.162 119.914 -0.203 0.000 3.103 335 V HA 1.033 5.152 4.120 -0.002 0.000 0.318 335 V C 0.288 176.229 176.094 -0.256 0.000 1.114 335 V CA -0.657 61.462 62.300 -0.303 0.000 1.020 335 V CB 1.410 32.842 31.823 -0.653 0.000 1.085 335 V HN 1.143 nan 8.190 nan 0.000 0.446 336 A N 0.669 123.368 122.820 -0.201 0.000 2.454 336 A HA 0.037 4.356 4.320 -0.002 0.000 0.685 336 A C 0.126 177.696 177.584 -0.023 0.000 0.152 336 A CA 0.290 52.270 52.037 -0.096 0.000 0.038 336 A CB -2.459 16.492 19.000 -0.081 0.000 3.970 336 A HN 1.801 nan 8.150 nan 0.000 0.548 337 T N 1.714 116.308 114.554 0.065 0.000 2.913 337 T HA 0.398 4.747 4.350 -0.002 0.000 0.297 337 T C 1.593 176.325 174.700 0.053 0.000 1.029 337 T CA 0.485 62.641 62.100 0.092 0.000 1.104 337 T CB 1.301 70.294 68.868 0.207 0.000 0.964 337 T HN 1.150 nan 8.240 nan 0.000 0.532 338 R N 1.871 122.315 120.500 -0.094 0.000 2.191 338 R HA -0.248 4.091 4.340 -0.002 0.000 0.248 338 R C 1.904 178.054 176.300 -0.250 0.000 1.127 338 R CA 2.221 58.188 56.100 -0.222 0.000 0.943 338 R CB -1.007 29.034 30.300 -0.431 0.000 0.891 338 R HN 0.770 nan 8.270 nan 0.000 0.439 339 H N -1.688 117.243 119.070 -0.231 0.000 2.521 339 H HA -0.089 4.466 4.556 -0.002 0.000 0.286 339 H C 0.828 175.875 175.328 -0.468 0.000 1.034 339 H CA 1.478 57.242 56.048 -0.474 0.000 1.278 339 H CB -0.036 29.248 29.762 -0.797 0.000 1.386 339 H HN 0.418 nan 8.280 nan 0.000 0.567 340 Y N 0.065 120.512 120.300 0.245 0.000 2.555 340 Y HA 0.228 4.776 4.550 -0.002 0.000 0.259 340 Y C 1.126 177.164 175.900 0.231 0.000 1.179 340 Y CA -0.442 57.801 58.100 0.238 0.000 1.230 340 Y CB 0.483 39.009 38.460 0.109 0.000 1.146 340 Y HN -0.109 nan 8.280 nan 0.000 0.526 341 R N 3.220 123.827 120.500 0.179 0.000 2.297 341 R HA 0.300 4.639 4.340 -0.002 0.000 0.308 341 R C -2.839 173.224 176.300 -0.396 0.000 1.029 341 R CA -1.773 54.290 56.100 -0.062 0.000 0.929 341 R CB 0.769 31.010 30.300 -0.099 0.000 1.046 341 R HN -0.050 nan 8.270 nan 0.000 0.461 342 P HA 0.202 nan 4.420 nan 0.000 0.278 342 P C -2.390 174.348 177.300 -0.937 0.000 1.258 342 P CA -1.610 60.663 63.100 -1.378 0.000 0.811 342 P CB 1.126 32.304 31.700 -0.870 0.000 1.063 343 P HA -0.167 nan 4.420 nan 0.000 0.218 343 P C 1.325 178.456 177.300 -0.282 0.000 1.149 343 P CA 1.620 64.407 63.100 -0.522 0.000 0.817 343 P CB -0.122 31.391 31.700 -0.312 0.000 0.785 344 E N 0.324 120.382 120.200 -0.238 0.000 2.268 344 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 344 E C 1.867 178.446 176.600 -0.035 0.000 0.995 344 E CA 0.905 57.256 56.400 -0.081 0.000 0.836 344 E CB -1.356 28.336 29.700 -0.014 0.000 0.763 344 E HN 0.104 nan 8.360 nan 0.000 0.491 345 V N 1.952 121.803 119.914 -0.106 0.000 2.283 345 V HA -0.199 3.920 4.120 -0.002 0.000 0.243 345 V C 2.654 178.709 176.094 -0.065 0.000 1.039 345 V CA 1.491 63.751 62.300 -0.066 0.000 1.016 345 V CB -0.469 31.233 31.823 -0.202 0.000 0.650 345 V HN 0.161 nan 8.190 nan 0.000 0.449 346 I N -0.090 120.392 120.570 -0.147 0.000 2.194 346 I HA -0.284 3.885 4.170 -0.002 0.000 0.246 346 I C 2.042 178.170 176.117 0.019 0.000 1.093 346 I CA 1.767 63.011 61.300 -0.094 0.000 1.355 346 I CB -0.280 37.598 38.000 -0.204 0.000 1.046 346 I HN 0.261 nan 8.210 nan 0.000 0.413 347 L N 0.108 121.336 121.223 0.008 0.000 2.591 347 L HA 0.056 4.395 4.340 -0.002 0.000 0.228 347 L C 0.234 177.128 176.870 0.041 0.000 1.133 347 L CA 0.207 55.084 54.840 0.062 0.000 0.880 347 L CB -0.427 41.659 42.059 0.045 0.000 1.033 347 L HN 0.264 nan 8.230 nan 0.000 0.450 348 E N 0.133 120.358 120.200 0.041 0.000 2.320 348 E HA -0.232 4.117 4.350 -0.002 0.000 0.234 348 E C 0.504 177.124 176.600 0.034 0.000 1.183 348 E CA 0.051 56.483 56.400 0.052 0.000 0.713 348 E CB -1.544 28.181 29.700 0.043 0.000 1.226 348 E HN 0.505 nan 8.360 nan 0.000 0.382 349 L N -0.284 120.960 121.223 0.035 0.000 2.667 349 L HA 0.271 4.610 4.340 -0.002 0.000 0.232 349 L C 1.075 177.946 176.870 0.000 0.000 1.138 349 L CA 0.404 55.252 54.840 0.014 0.000 0.921 349 L CB 0.381 42.447 42.059 0.012 0.000 1.180 349 L HN 0.443 nan 8.230 nan 0.000 0.487 350 G N 0.308 109.113 108.800 0.007 0.000 2.719 350 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.686 350 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.686 350 G C -1.167 173.752 174.900 0.031 0.000 1.201 350 G CA -0.317 44.732 45.100 -0.086 0.000 0.768 350 G HN 0.268 nan 8.290 nan 0.000 0.629 351 W N 0.323 121.601 121.300 -0.037 0.000 3.075 351 W HA 0.878 5.538 4.660 -0.001 0.000 0.334 351 W C -0.095 176.446 176.519 0.037 0.000 1.243 351 W CA -0.849 56.491 57.345 -0.007 0.000 1.170 351 W CB 1.025 30.480 29.460 -0.008 0.000 1.452 351 W HN 1.918 nan 8.180 nan 0.000 0.572 352 A N 0.546 123.600 122.820 0.389 0.000 3.865 352 A HA 0.346 4.665 4.320 -0.002 0.000 0.284 352 A C 0.715 178.434 177.584 0.224 0.000 1.105 352 A CA -0.203 51.993 52.037 0.266 0.000 0.605 352 A CB 0.261 19.285 19.000 0.040 0.000 1.594 352 A HN 0.534 nan 8.150 nan 0.000 0.741 353 Q N 0.060 119.848 119.800 -0.019 0.000 2.152 353 Q HA -0.076 4.263 4.340 -0.002 0.000 0.206 353 Q C -1.203 174.695 176.000 -0.170 0.000 0.985 353 Q CA 2.982 58.586 55.803 -0.330 0.000 0.863 353 Q CB -1.316 27.005 28.738 -0.695 0.000 0.904 353 Q HN 0.556 nan 8.270 nan 0.000 0.422 354 P HA -0.169 nan 4.420 nan 0.000 0.221 354 P C 0.980 178.354 177.300 0.123 0.000 1.145 354 P CA 0.853 63.996 63.100 0.072 0.000 0.795 354 P CB -0.171 31.582 31.700 0.090 0.000 0.775 355 C N 0.120 119.486 119.300 0.110 0.000 2.376 355 C HA -0.214 4.245 4.460 -0.002 0.000 0.275 355 C C 2.292 177.350 174.990 0.113 0.000 1.200 355 C CA 1.731 60.791 59.018 0.070 0.000 1.756 355 C CB -1.735 25.985 27.740 -0.034 0.000 2.050 355 C HN 0.212 nan 8.230 nan 0.000 0.460 356 D N -0.049 120.422 120.400 0.118 0.000 2.178 356 D HA -0.082 4.557 4.640 -0.002 0.000 0.201 356 D C 2.278 178.672 176.300 0.156 0.000 0.980 356 D CA 1.335 55.423 54.000 0.147 0.000 0.842 356 D CB -0.283 40.687 40.800 0.282 0.000 0.948 356 D HN 0.451 nan 8.370 nan 0.000 0.472 357 V N 0.652 120.681 119.914 0.191 0.000 2.358 357 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 357 V C 2.212 178.383 176.094 0.128 0.000 1.047 357 V CA 1.166 63.558 62.300 0.153 0.000 1.035 357 V CB -0.510 31.407 31.823 0.157 0.000 0.658 357 V HN 0.379 nan 8.190 nan 0.000 0.452 358 W N 1.371 122.676 121.300 0.009 0.000 2.335 358 W HA -0.229 4.430 4.660 -0.002 0.000 0.311 358 W C 2.532 179.061 176.519 0.017 0.000 1.213 358 W CA 2.286 59.627 57.345 -0.007 0.000 1.274 358 W CB -0.523 28.921 29.460 -0.027 0.000 1.148 358 W HN 0.345 nan 8.180 nan 0.000 0.498 359 S N 1.202 117.076 115.700 0.289 0.000 2.370 359 S HA -0.227 4.242 4.470 -0.002 0.000 0.226 359 S C 1.846 176.467 174.600 0.036 0.000 1.033 359 S CA 1.848 60.174 58.200 0.210 0.000 1.011 359 S CB -0.661 62.614 63.200 0.125 0.000 0.852 359 S HN 0.274 nan 8.310 nan 0.000 0.457 360 I N 1.599 122.155 120.570 -0.024 0.000 2.208 360 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 360 I C 2.722 178.760 176.117 -0.131 0.000 1.097 360 I CA 1.228 62.476 61.300 -0.087 0.000 1.363 360 I CB -0.899 37.072 38.000 -0.048 0.000 1.051 360 I HN 0.386 nan 8.210 nan 0.000 0.413 361 G N 0.004 108.700 108.800 -0.174 0.000 2.440 361 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 361 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 361 G C 1.701 176.438 174.900 -0.271 0.000 1.154 361 G CA 1.072 46.007 45.100 -0.276 0.000 0.767 361 G HN 0.422 nan 8.290 nan 0.000 0.552 362 C N 0.322 119.483 119.300 -0.232 0.000 2.432 362 C HA 0.034 4.493 4.460 -0.002 0.000 0.277 362 C C 2.831 177.826 174.990 0.008 0.000 1.249 362 C CA 0.510 59.466 59.018 -0.102 0.000 1.725 362 C CB -1.036 26.760 27.740 0.093 0.000 2.028 362 C HN 0.479 nan 8.230 nan 0.000 0.477 363 I N 0.824 121.374 120.570 -0.034 0.000 2.208 363 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 363 I C 2.387 178.219 176.117 -0.475 0.000 1.097 363 I CA 1.588 62.717 61.300 -0.286 0.000 1.363 363 I CB -0.422 37.308 38.000 -0.451 0.000 1.051 363 I HN 0.349 nan 8.210 nan 0.000 0.413 364 L N -0.522 120.525 121.223 -0.295 0.000 2.083 364 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 364 L C 2.590 179.404 176.870 -0.094 0.000 1.083 364 L CA 1.307 56.043 54.840 -0.172 0.000 0.752 364 L CB -0.712 41.262 42.059 -0.142 0.000 0.899 364 L HN 0.204 nan 8.230 nan 0.000 0.433 365 F N 1.235 121.020 119.950 -0.275 0.000 2.095 365 F HA -0.294 4.232 4.527 -0.002 0.000 0.298 365 F C 2.605 178.319 175.800 -0.143 0.000 1.104 365 F CA 2.142 59.982 58.000 -0.268 0.000 1.232 365 F CB -0.062 38.708 39.000 -0.382 0.000 0.987 365 F HN 0.082 nan 8.300 nan 0.000 0.475 366 E N -1.129 119.118 120.200 0.078 0.000 2.106 366 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 366 E C 2.153 178.860 176.600 0.178 0.000 0.984 366 E CA 1.224 57.678 56.400 0.090 0.000 0.806 366 E CB -0.302 29.508 29.700 0.182 0.000 0.750 366 E HN 0.494 nan 8.360 nan 0.000 0.458 367 Y N -0.904 119.484 120.300 0.147 0.000 2.242 367 Y HA -0.183 4.366 4.550 -0.002 0.000 0.291 367 Y C 2.039 178.075 175.900 0.225 0.000 1.137 367 Y CA 0.893 59.166 58.100 0.288 0.000 1.181 367 Y CB -0.995 37.581 38.460 0.193 0.000 0.989 367 Y HN 0.257 nan 8.280 nan 0.000 0.527 368 Y N 0.474 120.819 120.300 0.075 0.000 2.263 368 Y HA -0.090 4.459 4.550 -0.002 0.000 0.292 368 Y C 2.042 177.825 175.900 -0.195 0.000 1.130 368 Y CA 1.381 59.449 58.100 -0.054 0.000 1.179 368 Y CB 0.157 38.520 38.460 -0.162 0.000 0.998 368 Y HN -0.191 nan 8.280 nan 0.000 0.532 369 R N -1.136 119.103 120.500 -0.435 0.000 2.250 369 R HA 0.307 4.646 4.340 -0.002 0.000 0.194 369 R C 1.751 177.769 176.300 -0.469 0.000 0.927 369 R CA 0.841 56.517 56.100 -0.707 0.000 1.052 369 R CB -0.201 29.207 30.300 -1.486 0.000 1.055 369 R HN 0.454 nan 8.270 nan 0.000 0.537 370 G N 1.015 109.670 108.800 -0.241 0.000 2.213 370 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.236 370 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.236 370 G C 0.082 175.109 174.900 0.212 0.000 0.991 370 G CA 0.365 45.509 45.100 0.073 0.000 0.629 370 G HN 0.321 nan 8.290 nan 0.000 0.517 371 F N 1.211 121.241 119.950 0.134 0.000 2.556 371 F HA 0.821 5.347 4.527 -0.002 0.000 0.327 371 F C 0.508 176.395 175.800 0.145 0.000 1.059 371 F CA -0.937 57.120 58.000 0.095 0.000 0.953 371 F CB 0.552 39.574 39.000 0.037 0.000 1.227 371 F HN 0.290 nan 8.300 nan 0.000 0.478 372 T N 0.219 114.934 114.554 0.268 0.000 2.918 372 T HA 0.166 4.515 4.350 -0.002 0.000 0.302 372 T C 0.768 175.467 174.700 -0.001 0.000 1.045 372 T CA -0.546 61.590 62.100 0.060 0.000 1.114 372 T CB 1.225 69.943 68.868 -0.250 0.000 0.965 372 T HN 0.827 nan 8.240 nan 0.000 0.540 373 L N 0.819 121.826 121.223 -0.361 0.000 2.056 373 L HA 0.325 4.664 4.340 -0.002 0.000 0.207 373 L C 0.193 176.481 176.870 -0.970 0.000 1.078 373 L CA 1.401 55.592 54.840 -1.081 0.000 0.749 373 L CB -0.559 40.583 42.059 -1.528 0.000 0.901 373 L HN 0.739 nan 8.230 nan 0.000 0.433 374 F N 0.606 120.404 119.950 -0.255 0.000 2.443 374 F HA 0.427 4.953 4.527 -0.002 0.000 0.369 374 F C 0.016 175.704 175.800 -0.187 0.000 1.090 374 F CA -0.774 57.090 58.000 -0.227 0.000 1.129 374 F CB 0.400 39.246 39.000 -0.257 0.000 1.367 374 F HN -0.031 nan 8.300 nan 0.000 0.465 375 Q N 2.192 121.989 119.800 -0.004 0.000 2.566 375 Q HA 0.417 4.756 4.340 -0.002 0.000 0.221 375 Q C 0.103 176.083 176.000 -0.033 0.000 1.195 375 Q CA -0.224 55.569 55.803 -0.017 0.000 0.967 375 Q CB 1.289 30.036 28.738 0.014 0.000 1.337 375 Q HN 0.544 nan 8.270 nan 0.000 0.553 376 T N -0.235 114.191 114.554 -0.213 0.000 2.840 376 T HA 0.269 4.618 4.350 -0.002 0.000 0.317 376 T C -0.980 173.316 174.700 -0.673 0.000 1.401 376 T CA -0.531 61.389 62.100 -0.301 0.000 1.028 376 T CB 1.161 69.888 68.868 -0.235 0.000 1.317 376 T HN 0.544 nan 8.240 nan 0.000 0.495 377 H N 1.419 120.446 119.070 -0.070 0.000 2.665 377 H HA 0.420 4.975 4.556 -0.002 0.000 0.248 377 H C -0.246 175.050 175.328 -0.053 0.000 1.175 377 H CA -0.238 55.762 56.048 -0.080 0.000 0.952 377 H CB 0.803 30.535 29.762 -0.051 0.000 1.883 377 H HN 0.495 nan 8.280 nan 0.000 0.623 378 E N 1.029 121.229 120.200 -0.001 0.000 2.321 378 E HA 0.146 4.495 4.350 -0.002 0.000 0.278 378 E C 0.012 176.575 176.600 -0.062 0.000 0.902 378 E CA -0.400 55.999 56.400 -0.002 0.000 0.758 378 E CB 1.504 31.217 29.700 0.022 0.000 1.213 378 E HN 0.001 nan 8.360 nan 0.000 0.426 379 N N 2.453 121.078 118.700 -0.125 0.000 2.069 379 N HA -0.161 4.578 4.740 -0.002 0.000 0.191 379 N C 1.629 176.843 175.510 -0.495 0.000 1.031 379 N CA 1.293 54.179 53.050 -0.274 0.000 0.852 379 N CB -0.227 38.067 38.487 -0.321 0.000 1.018 379 N HN 0.501 nan 8.380 nan 0.000 0.423 380 R N 1.108 121.217 120.500 -0.652 0.000 2.073 380 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 380 R C 2.026 178.123 176.300 -0.338 0.000 1.134 380 R CA 1.420 57.154 56.100 -0.609 0.000 0.952 380 R CB -0.124 29.935 30.300 -0.401 0.000 0.850 380 R HN 0.324 nan 8.270 nan 0.000 0.433 381 E N -0.687 119.408 120.200 -0.176 0.000 2.085 381 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 381 E C 1.806 178.271 176.600 -0.225 0.000 0.994 381 E CA 1.584 57.842 56.400 -0.237 0.000 0.801 381 E CB -0.167 29.557 29.700 0.041 0.000 0.743 381 E HN 0.581 nan 8.360 nan 0.000 0.453 382 H N -0.111 118.801 119.070 -0.264 0.000 2.321 382 H HA -0.099 4.456 4.556 -0.002 0.000 0.300 382 H C 2.272 177.420 175.328 -0.300 0.000 1.087 382 H CA 1.368 57.257 56.048 -0.266 0.000 1.319 382 H CB 0.097 29.686 29.762 -0.288 0.000 1.379 382 H HN 0.165 nan 8.280 nan 0.000 0.501 383 L N -0.174 120.924 121.223 -0.209 0.000 2.046 383 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 383 L C 2.602 179.374 176.870 -0.163 0.000 1.077 383 L CA 0.692 55.407 54.840 -0.207 0.000 0.747 383 L CB -0.253 41.656 42.059 -0.251 0.000 0.896 383 L HN 0.195 nan 8.230 nan 0.000 0.432 384 V N -0.288 119.437 119.914 -0.315 0.000 2.343 384 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 384 V C 2.505 178.453 176.094 -0.244 0.000 1.051 384 V CA 1.940 63.985 62.300 -0.425 0.000 1.036 384 V CB -0.413 30.785 31.823 -1.043 0.000 0.654 384 V HN 0.391 nan 8.190 nan 0.000 0.451 385 M N -1.234 118.275 119.600 -0.151 0.000 2.108 385 M HA -0.249 4.230 4.480 -0.002 0.000 0.261 385 M C 2.313 178.768 176.300 0.259 0.000 1.066 385 M CA 2.091 57.438 55.300 0.078 0.000 1.107 385 M CB -0.477 32.267 32.600 0.239 0.000 1.356 385 M HN 0.283 nan 8.290 nan 0.000 0.406 386 M N -0.436 119.316 119.600 0.253 0.000 2.108 386 M HA -0.225 4.254 4.480 -0.002 0.000 0.261 386 M C 1.929 178.484 176.300 0.425 0.000 1.066 386 M CA 1.679 57.197 55.300 0.363 0.000 1.107 386 M CB -0.607 32.145 32.600 0.254 0.000 1.356 386 M HN 0.264 nan 8.290 nan 0.000 0.406 387 E N 0.274 120.657 120.200 0.305 0.000 2.106 387 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 387 E C 2.004 178.710 176.600 0.176 0.000 0.984 387 E CA 0.921 57.470 56.400 0.248 0.000 0.806 387 E CB -0.035 29.707 29.700 0.071 0.000 0.750 387 E HN 0.486 nan 8.360 nan 0.000 0.458 388 K N 0.304 120.771 120.400 0.112 0.000 2.148 388 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 388 K C 2.092 178.766 176.600 0.123 0.000 1.050 388 K CA 0.860 57.201 56.287 0.089 0.000 0.942 388 K CB 0.044 32.572 32.500 0.046 0.000 0.724 388 K HN 0.191 nan 8.250 nan 0.000 0.446 389 I N 0.125 120.788 120.570 0.155 0.000 2.731 389 I HA -0.131 4.038 4.170 -0.002 0.000 0.260 389 I C 1.820 178.016 176.117 0.132 0.000 1.138 389 I CA 0.818 62.201 61.300 0.137 0.000 1.461 389 I CB 0.217 38.255 38.000 0.063 0.000 1.128 389 I HN 0.005 nan 8.210 nan 0.000 0.438 390 L N -0.623 120.704 121.223 0.174 0.000 2.749 390 L HA 0.464 4.803 4.340 -0.002 0.000 0.242 390 L C 0.856 177.883 176.870 0.262 0.000 1.103 390 L CA 0.101 55.033 54.840 0.154 0.000 0.906 390 L CB 0.515 42.577 42.059 0.004 0.000 1.228 390 L HN 0.354 nan 8.230 nan 0.000 0.517 391 G N 0.703 109.687 108.800 0.307 0.000 2.422 391 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.607 391 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.607 391 G C -3.061 171.991 174.900 0.254 0.000 1.270 391 G CA -0.932 44.319 45.100 0.252 0.000 0.992 391 G HN -0.150 nan 8.290 nan 0.000 0.499 392 P HA 0.499 nan 4.420 nan 0.000 0.278 392 P C 0.119 177.216 177.300 -0.338 0.000 1.238 392 P CA -0.275 62.789 63.100 -0.061 0.000 0.794 392 P CB 0.780 32.464 31.700 -0.027 0.000 0.955 393 I N 3.996 124.227 120.570 -0.566 0.000 2.556 393 I HA 0.104 4.273 4.170 -0.002 0.000 0.284 393 I C -1.729 174.119 176.117 -0.448 0.000 1.114 393 I CA -1.954 58.810 61.300 -0.893 0.000 1.418 393 I CB -0.068 37.544 38.000 -0.647 0.000 1.394 393 I HN 0.171 nan 8.210 nan 0.000 0.552 394 P HA -0.041 nan 4.420 nan 0.000 0.264 394 P C 0.637 177.757 177.300 -0.300 0.000 1.193 394 P CA 0.241 63.180 63.100 -0.268 0.000 0.763 394 P CB 0.779 32.276 31.700 -0.338 0.000 0.810 395 S N 3.141 118.762 115.700 -0.132 0.000 2.383 395 S HA -0.243 4.226 4.470 -0.002 0.000 0.229 395 S C 1.688 176.294 174.600 0.010 0.000 1.030 395 S CA 1.857 60.026 58.200 -0.052 0.000 1.002 395 S CB -0.918 62.316 63.200 0.057 0.000 0.829 395 S HN 0.718 nan 8.310 nan 0.000 0.467 396 H N 0.098 119.170 119.070 0.004 0.000 2.387 396 H HA 0.063 4.618 4.556 -0.002 0.000 0.299 396 H C 2.017 177.334 175.328 -0.018 0.000 1.090 396 H CA 1.809 57.858 56.048 0.001 0.000 1.332 396 H CB -0.556 29.191 29.762 -0.025 0.000 1.386 396 H HN 0.400 nan 8.280 nan 0.000 0.516 397 M N 0.068 119.369 119.600 -0.498 0.000 2.175 397 M HA -0.016 4.463 4.480 -0.002 0.000 0.264 397 M C 2.080 178.221 176.300 -0.264 0.000 1.063 397 M CA 1.451 56.562 55.300 -0.315 0.000 1.119 397 M CB -0.088 32.290 32.600 -0.369 0.000 1.377 397 M HN 0.292 nan 8.290 nan 0.000 0.415 398 I N -1.038 119.308 120.570 -0.374 0.000 2.353 398 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 398 I C 2.047 177.874 176.117 -0.483 0.000 1.119 398 I CA 1.292 62.210 61.300 -0.637 0.000 1.417 398 I CB -0.501 36.984 38.000 -0.858 0.000 1.078 398 I HN 0.274 nan 8.210 nan 0.000 0.421 399 H N 0.364 119.278 119.070 -0.259 0.000 2.423 399 H HA -0.029 4.526 4.556 -0.002 0.000 0.297 399 H C 2.231 177.487 175.328 -0.120 0.000 1.075 399 H CA 1.248 57.197 56.048 -0.165 0.000 1.342 399 H CB 0.099 29.800 29.762 -0.103 0.000 1.395 399 H HN 0.153 nan 8.280 nan 0.000 0.530 400 R N -0.524 119.976 120.500 0.000 0.000 2.210 400 R HA 0.029 4.368 4.340 -0.002 0.000 0.203 400 R C 0.743 177.024 176.300 -0.033 0.000 1.010 400 R CA 0.465 56.565 56.100 -0.001 0.000 1.008 400 R CB 0.298 30.611 30.300 0.022 0.000 0.923 400 R HN 0.046 nan 8.270 nan 0.000 0.469 401 T N 0.930 115.441 114.554 -0.071 0.000 2.919 401 T HA 0.022 4.371 4.350 -0.002 0.000 0.302 401 T C 1.322 176.001 174.700 -0.034 0.000 1.031 401 T CA -0.374 61.701 62.100 -0.042 0.000 1.127 401 T CB 0.890 69.748 68.868 -0.017 0.000 0.952 401 T HN 0.325 nan 8.240 nan 0.000 0.540 402 R N 2.731 123.218 120.500 -0.021 0.000 2.276 402 R HA 0.101 4.440 4.340 -0.002 0.000 0.203 402 R C 0.360 176.629 176.300 -0.053 0.000 1.017 402 R CA 0.256 56.337 56.100 -0.031 0.000 1.010 402 R CB 0.050 30.335 30.300 -0.025 0.000 0.900 402 R HN 0.288 nan 8.270 nan 0.000 0.469 403 K N 2.087 122.458 120.400 -0.049 0.000 3.233 403 K HA 0.047 4.366 4.320 -0.002 0.000 0.283 403 K C 0.680 177.237 176.600 -0.072 0.000 1.209 403 K CA 0.087 56.278 56.287 -0.160 0.000 1.197 403 K CB 0.447 32.861 32.500 -0.143 0.000 1.431 403 K HN 0.275 nan 8.250 nan 0.000 0.326 404 Q N 0.468 120.250 119.800 -0.029 0.000 2.224 404 Q HA -0.152 4.187 4.340 -0.002 0.000 0.203 404 Q C 1.625 177.675 176.000 0.085 0.000 0.970 404 Q CA 1.084 56.936 55.803 0.082 0.000 0.865 404 Q CB -0.004 28.744 28.738 0.016 0.000 0.922 404 Q HN 0.575 nan 8.270 nan 0.000 0.445 405 K N -0.561 119.781 120.400 -0.097 0.000 2.281 405 K HA -0.151 4.168 4.320 -0.002 0.000 0.203 405 K C 1.026 177.619 176.600 -0.011 0.000 1.046 405 K CA 1.225 57.464 56.287 -0.080 0.000 0.938 405 K CB -0.319 32.085 32.500 -0.160 0.000 0.737 405 K HN 0.110 nan 8.250 nan 0.000 0.458 406 Y N 0.260 120.529 120.300 -0.052 0.000 2.583 406 Y HA 0.227 4.776 4.550 -0.002 0.000 0.293 406 Y C 0.185 175.751 175.900 -0.556 0.000 1.157 406 Y CA -0.581 57.307 58.100 -0.353 0.000 1.315 406 Y CB -0.309 37.786 38.460 -0.609 0.000 1.021 406 Y HN -0.090 nan 8.280 nan 0.000 0.536 407 F N -1.921 118.124 119.950 0.159 0.000 2.593 407 F HA 0.503 5.029 4.527 -0.002 0.000 0.320 407 F C -1.037 174.869 175.800 0.178 0.000 1.060 407 F CA -1.844 56.228 58.000 0.120 0.000 0.940 407 F CB 1.753 40.767 39.000 0.024 0.000 1.268 407 F HN -0.319 nan 8.300 nan 0.000 0.475 408 Y N 1.793 122.217 120.300 0.207 0.000 2.362 408 Y HA 0.313 4.862 4.550 -0.002 0.000 0.326 408 Y C -0.437 175.511 175.900 0.081 0.000 1.083 408 Y CA -1.748 56.416 58.100 0.108 0.000 1.073 408 Y CB 1.184 39.690 38.460 0.078 0.000 1.211 408 Y HN 0.589 nan 8.280 nan 0.000 0.433 409 K N 4.437 124.541 120.400 -0.494 0.000 3.035 409 K HA -0.227 4.092 4.320 -0.002 0.000 0.262 409 K C 0.895 177.404 176.600 -0.152 0.000 1.024 409 K CA 1.256 57.312 56.287 -0.384 0.000 0.748 409 K CB -1.769 30.452 32.500 -0.466 0.000 1.247 409 K HN 1.617 nan 8.250 nan 0.000 0.482 410 G N -1.704 107.024 108.800 -0.119 0.000 2.205 410 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.261 410 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.261 410 G C 0.392 175.309 174.900 0.028 0.000 0.980 410 G CA 0.531 45.560 45.100 -0.119 0.000 0.632 410 G HN 0.905 nan 8.290 nan 0.000 0.533 411 G N -0.613 108.274 108.800 0.146 0.000 2.432 411 G HA2 0.679 4.638 3.960 -0.002 0.000 0.331 411 G HA3 0.679 4.638 3.960 -0.002 0.000 0.331 411 G C 0.033 175.120 174.900 0.311 0.000 1.170 411 G CA -0.976 44.250 45.100 0.210 0.000 0.943 411 G HN 0.592 nan 8.290 nan 0.000 0.483 412 L N 0.929 122.280 121.223 0.215 0.000 2.499 412 L HA 0.069 4.408 4.340 -0.002 0.000 0.273 412 L C 0.452 177.384 176.870 0.104 0.000 1.195 412 L CA -0.353 54.494 54.840 0.012 0.000 0.882 412 L CB 0.983 42.993 42.059 -0.083 0.000 1.133 412 L HN 0.103 nan 8.230 nan 0.000 0.483 413 V N 4.226 124.187 119.914 0.078 0.000 2.439 413 V HA 0.100 4.219 4.120 -0.002 0.000 0.271 413 V C -0.246 176.007 176.094 0.265 0.000 1.040 413 V CA 0.050 62.438 62.300 0.146 0.000 1.002 413 V CB 0.265 32.148 31.823 0.099 0.000 1.000 413 V HN 0.661 nan 8.190 nan 0.000 0.477 414 W N 5.240 126.533 121.300 -0.011 0.000 3.827 414 W HA 0.240 4.899 4.660 -0.002 0.000 0.307 414 W C -1.701 174.819 176.519 0.002 0.000 1.204 414 W CA -0.738 56.601 57.345 -0.010 0.000 1.250 414 W CB 1.965 31.421 29.460 -0.006 0.000 1.281 414 W HN 0.532 nan 8.180 nan 0.000 0.494 415 D N 3.853 123.901 120.400 -0.587 0.000 2.456 415 D HA 0.108 4.747 4.640 -0.002 0.000 0.219 415 D C 0.693 176.679 176.300 -0.524 0.000 1.126 415 D CA 0.292 54.048 54.000 -0.408 0.000 0.890 415 D CB 1.089 41.678 40.800 -0.351 0.000 1.025 415 D HN 0.568 nan 8.370 nan 0.000 0.511 416 E N 2.227 122.293 120.200 -0.222 0.000 2.347 416 E HA -0.132 4.216 4.350 -0.002 0.000 0.196 416 E C 0.820 177.393 176.600 -0.045 0.000 1.008 416 E CA 0.496 56.862 56.400 -0.056 0.000 0.852 416 E CB 0.279 30.068 29.700 0.149 0.000 0.783 416 E HN 0.467 nan 8.360 nan 0.000 0.505 417 N N -0.806 117.845 118.700 -0.082 0.000 2.203 417 N HA -0.042 4.697 4.740 -0.002 0.000 0.207 417 N C 0.040 175.505 175.510 -0.076 0.000 1.130 417 N CA -0.049 52.971 53.050 -0.050 0.000 0.861 417 N CB 0.382 38.849 38.487 -0.033 0.000 1.005 417 N HN -0.070 nan 8.380 nan 0.000 0.507 418 S N -1.401 114.214 115.700 -0.141 0.000 2.641 418 S HA 0.217 4.686 4.470 -0.002 0.000 0.261 418 S C 1.269 175.812 174.600 -0.094 0.000 1.257 418 S CA -0.258 57.856 58.200 -0.144 0.000 0.983 418 S CB 1.009 64.069 63.200 -0.234 0.000 0.990 418 S HN 0.103 nan 8.310 nan 0.000 0.572 419 S N 0.326 115.982 115.700 -0.072 0.000 2.359 419 S HA -0.161 4.308 4.470 -0.002 0.000 0.224 419 S C 1.371 175.986 174.600 0.024 0.000 1.035 419 S CA 1.768 59.956 58.200 -0.021 0.000 1.018 419 S CB -1.057 62.127 63.200 -0.027 0.000 0.876 419 S HN 0.746 nan 8.310 nan 0.000 0.448 420 D N 0.462 120.849 120.400 -0.021 0.000 2.144 420 D HA 0.026 4.665 4.640 -0.002 0.000 0.200 420 D C 2.091 178.522 176.300 0.218 0.000 0.978 420 D CA 1.101 55.156 54.000 0.091 0.000 0.833 420 D CB -1.011 39.804 40.800 0.026 0.000 0.961 420 D HN 0.515 nan 8.370 nan 0.000 0.470 421 G N 0.848 109.621 108.800 -0.045 0.000 2.514 421 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.217 421 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.217 421 G C 1.911 176.933 174.900 0.204 0.000 1.198 421 G CA 2.168 47.310 45.100 0.070 0.000 0.780 421 G HN 0.451 nan 8.290 nan 0.000 0.565 422 R N -0.296 120.273 120.500 0.115 0.000 2.105 422 R HA -0.122 4.217 4.340 -0.002 0.000 0.239 422 R C 2.357 178.745 176.300 0.147 0.000 1.135 422 R CA 1.950 58.116 56.100 0.111 0.000 0.967 422 R CB -1.602 28.741 30.300 0.072 0.000 0.861 422 R HN 0.650 nan 8.270 nan 0.000 0.442 423 Y N 0.434 120.784 120.300 0.084 0.000 2.181 423 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 423 Y C 2.310 178.277 175.900 0.112 0.000 1.146 423 Y CA 1.881 60.030 58.100 0.083 0.000 1.164 423 Y CB -0.093 38.415 38.460 0.080 0.000 0.982 423 Y HN 0.039 nan 8.280 nan 0.000 0.515 424 V N 0.734 120.780 119.914 0.221 0.000 2.453 424 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 424 V C 2.687 178.808 176.094 0.045 0.000 1.048 424 V CA 2.299 64.670 62.300 0.118 0.000 1.049 424 V CB -1.306 30.706 31.823 0.316 0.000 0.672 424 V HN 0.522 nan 8.190 nan 0.000 0.457 425 K N 0.303 120.774 120.400 0.118 0.000 2.032 425 K HA -0.265 4.054 4.320 -0.002 0.000 0.209 425 K C 2.175 178.773 176.600 -0.003 0.000 1.048 425 K CA 2.382 58.712 56.287 0.072 0.000 0.927 425 K CB -1.392 31.165 32.500 0.094 0.000 0.712 425 K HN 0.688 nan 8.250 nan 0.000 0.441 426 E N 1.076 121.248 120.200 -0.047 0.000 2.072 426 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 426 E C 1.984 178.500 176.600 -0.141 0.000 0.985 426 E CA 1.687 58.033 56.400 -0.089 0.000 0.801 426 E CB -0.585 29.060 29.700 -0.092 0.000 0.750 426 E HN 0.857 nan 8.360 nan 0.000 0.452 427 N N -1.981 116.569 118.700 -0.251 0.000 2.294 427 N HA 0.160 4.899 4.740 -0.002 0.000 0.186 427 N C -0.560 174.907 175.510 -0.072 0.000 1.107 427 N CA 0.236 53.133 53.050 -0.255 0.000 0.884 427 N CB 1.046 39.183 38.487 -0.582 0.000 1.030 427 N HN 0.328 nan 8.380 nan 0.000 0.482 428 C N 2.608 121.884 119.300 -0.039 0.000 2.250 428 C HA 0.464 4.923 4.460 -0.002 0.000 0.319 428 C C -0.149 174.901 174.990 0.101 0.000 1.124 428 C CA -1.189 57.868 59.018 0.065 0.000 1.527 428 C CB -0.667 27.087 27.740 0.023 0.000 2.001 428 C HN 0.170 nan 8.230 nan 0.000 0.435 429 K N 2.005 122.514 120.400 0.181 0.000 2.313 429 K HA 0.586 4.905 4.320 -0.002 0.000 0.235 429 K C -2.928 173.764 176.600 0.153 0.000 1.035 429 K CA -2.023 54.308 56.287 0.073 0.000 0.868 429 K CB 0.411 32.847 32.500 -0.107 0.000 1.232 429 K HN 0.088 nan 8.250 nan 0.000 0.459 430 P HA -0.044 nan 4.420 nan 0.000 0.266 430 P C 0.879 178.300 177.300 0.201 0.000 1.195 430 P CA -0.147 63.024 63.100 0.119 0.000 0.768 430 P CB 0.376 32.116 31.700 0.066 0.000 0.838 431 L N 4.635 126.010 121.223 0.254 0.000 2.051 431 L HA -0.233 4.106 4.340 -0.002 0.000 0.214 431 L C 1.801 178.972 176.870 0.501 0.000 1.076 431 L CA 2.066 57.146 54.840 0.399 0.000 0.758 431 L CB -0.826 41.357 42.059 0.207 0.000 0.890 431 L HN 0.297 nan 8.230 nan 0.000 0.433 432 K N -0.831 119.722 120.400 0.256 0.000 2.362 432 K HA -0.092 4.227 4.320 -0.002 0.000 0.200 432 K C 2.126 178.690 176.600 -0.060 0.000 1.046 432 K CA 1.096 57.432 56.287 0.081 0.000 0.952 432 K CB -0.193 32.318 32.500 0.019 0.000 0.753 432 K HN 0.628 nan 8.250 nan 0.000 0.466 433 S N -0.027 115.646 115.700 -0.045 0.000 2.447 433 S HA -0.156 4.313 4.470 -0.002 0.000 0.233 433 S C 1.534 175.985 174.600 -0.249 0.000 1.006 433 S CA 0.735 58.811 58.200 -0.206 0.000 0.957 433 S CB -0.385 62.628 63.200 -0.313 0.000 0.773 433 S HN 0.303 nan 8.310 nan 0.000 0.507 434 Y N 1.667 122.055 120.300 0.147 0.000 2.529 434 Y HA 0.391 4.940 4.550 -0.002 0.000 0.290 434 Y C 1.133 177.115 175.900 0.136 0.000 1.177 434 Y CA -0.331 57.926 58.100 0.261 0.000 1.305 434 Y CB -0.734 38.078 38.460 0.588 0.000 1.047 434 Y HN 0.250 nan 8.280 nan 0.000 0.522 435 M N 0.476 119.957 119.600 -0.198 0.000 2.248 435 M HA -0.033 4.446 4.480 -0.002 0.000 0.345 435 M C 0.860 177.156 176.300 -0.007 0.000 1.243 435 M CA 0.605 55.698 55.300 -0.345 0.000 1.090 435 M CB 0.739 32.950 32.600 -0.649 0.000 1.683 435 M HN 0.256 nan 8.290 nan 0.000 0.450 436 L N 1.381 122.697 121.223 0.155 0.000 2.354 436 L HA 0.092 4.431 4.340 -0.002 0.000 0.212 436 L C 0.594 177.370 176.870 -0.157 0.000 1.091 436 L CA 0.677 55.513 54.840 -0.008 0.000 0.828 436 L CB 0.024 42.046 42.059 -0.061 0.000 0.973 436 L HN 0.709 nan 8.230 nan 0.000 0.461 437 Q N -1.222 118.378 119.800 -0.333 0.000 2.451 437 Q HA 0.202 4.541 4.340 -0.002 0.000 0.281 437 Q C -0.765 175.062 176.000 -0.287 0.000 1.099 437 Q CA -0.644 54.890 55.803 -0.448 0.000 0.806 437 Q CB 2.221 30.452 28.738 -0.845 0.000 1.419 437 Q HN -0.156 nan 8.270 nan 0.000 0.427 438 D N 0.118 120.418 120.400 -0.168 0.000 2.363 438 D HA 0.029 4.668 4.640 -0.002 0.000 0.214 438 D C 0.157 176.444 176.300 -0.022 0.000 1.093 438 D CA 0.292 54.242 54.000 -0.083 0.000 0.837 438 D CB 0.458 41.219 40.800 -0.065 0.000 0.948 438 D HN 0.449 nan 8.370 nan 0.000 0.507 439 S N -0.145 115.553 115.700 -0.003 0.000 2.600 439 S HA 0.053 4.522 4.470 -0.002 0.000 0.265 439 S C 1.394 176.084 174.600 0.150 0.000 1.325 439 S CA -0.696 57.554 58.200 0.083 0.000 1.002 439 S CB 1.320 64.588 63.200 0.114 0.000 0.921 439 S HN 0.028 nan 8.310 nan 0.000 0.554 440 L N 1.222 122.521 121.223 0.126 0.000 2.013 440 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 440 L C 2.438 179.407 176.870 0.165 0.000 1.073 440 L CA 2.046 56.958 54.840 0.119 0.000 0.753 440 L CB -1.288 40.825 42.059 0.090 0.000 0.890 440 L HN 0.919 nan 8.230 nan 0.000 0.432 441 E N -1.501 118.817 120.200 0.198 0.000 2.153 441 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 441 E C 2.048 178.750 176.600 0.169 0.000 0.988 441 E CA 1.329 57.856 56.400 0.211 0.000 0.811 441 E CB -0.236 29.562 29.700 0.164 0.000 0.746 441 E HN 0.690 nan 8.360 nan 0.000 0.466 442 H N -0.362 118.794 119.070 0.145 0.000 2.395 442 H HA -0.035 4.520 4.556 -0.002 0.000 0.299 442 H C 2.360 177.720 175.328 0.053 0.000 1.070 442 H CA 0.987 57.097 56.048 0.103 0.000 1.356 442 H CB 0.163 29.985 29.762 0.099 0.000 1.401 442 H HN 0.041 nan 8.280 nan 0.000 0.524 443 V N 1.620 121.630 119.914 0.161 0.000 2.343 443 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 443 V C 2.518 178.666 176.094 0.089 0.000 1.051 443 V CA 1.542 63.900 62.300 0.096 0.000 1.036 443 V CB -0.355 31.512 31.823 0.074 0.000 0.654 443 V HN 0.396 nan 8.190 nan 0.000 0.451 444 Q N -0.627 119.229 119.800 0.093 0.000 2.084 444 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 444 Q C 2.292 178.137 176.000 -0.259 0.000 0.978 444 Q CA 1.624 57.489 55.803 0.103 0.000 0.844 444 Q CB -0.721 28.177 28.738 0.266 0.000 0.898 444 Q HN 0.573 nan 8.270 nan 0.000 0.426 445 L N 0.013 120.873 121.223 -0.604 0.000 2.013 445 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 445 L C 2.082 178.529 176.870 -0.705 0.000 1.073 445 L CA 1.793 55.901 54.840 -1.221 0.000 0.753 445 L CB -0.759 40.677 42.059 -1.038 0.000 0.890 445 L HN 0.013 nan 8.230 nan 0.000 0.432 446 F N -0.004 119.677 119.950 -0.448 0.000 2.325 446 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 446 F C 2.301 177.973 175.800 -0.213 0.000 1.090 446 F CA 1.556 59.381 58.000 -0.292 0.000 1.392 446 F CB -0.648 38.249 39.000 -0.172 0.000 1.053 446 F HN 0.307 nan 8.300 nan 0.000 0.521 447 D N -0.073 120.307 120.400 -0.032 0.000 2.117 447 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 447 D C 2.187 178.407 176.300 -0.134 0.000 0.987 447 D CA 0.874 54.875 54.000 0.002 0.000 0.829 447 D CB -0.072 40.820 40.800 0.153 0.000 0.961 447 D HN 0.126 nan 8.370 nan 0.000 0.460 448 L N 0.074 121.026 121.223 -0.451 0.000 2.027 448 L HA -0.041 4.298 4.340 -0.002 0.000 0.206 448 L C 2.153 178.790 176.870 -0.388 0.000 1.074 448 L CA 1.634 56.100 54.840 -0.624 0.000 0.745 448 L CB -0.608 40.870 42.059 -0.968 0.000 0.898 448 L HN 0.181 nan 8.230 nan 0.000 0.433 449 M N -0.992 118.338 119.600 -0.450 0.000 2.117 449 M HA -0.228 4.251 4.480 -0.002 0.000 0.262 449 M C 2.441 178.555 176.300 -0.310 0.000 1.065 449 M CA 1.781 56.835 55.300 -0.410 0.000 1.114 449 M CB -0.542 31.725 32.600 -0.554 0.000 1.361 449 M HN 0.280 nan 8.290 nan 0.000 0.408 450 R N 0.479 120.843 120.500 -0.228 0.000 2.091 450 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 450 R C 2.175 178.411 176.300 -0.107 0.000 1.136 450 R CA 1.378 57.394 56.100 -0.140 0.000 0.959 450 R CB -0.054 30.218 30.300 -0.045 0.000 0.856 450 R HN 0.285 nan 8.270 nan 0.000 0.437 451 R N -0.004 120.447 120.500 -0.082 0.000 2.148 451 R HA -0.061 4.278 4.340 -0.002 0.000 0.227 451 R C 2.137 178.417 176.300 -0.033 0.000 1.103 451 R CA 1.249 57.336 56.100 -0.021 0.000 0.983 451 R CB -0.269 30.041 30.300 0.018 0.000 0.874 451 R HN 0.380 nan 8.270 nan 0.000 0.451 452 M N 0.158 119.695 119.600 -0.104 0.000 2.349 452 M HA -0.023 4.456 4.480 -0.002 0.000 0.266 452 M C 1.267 177.473 176.300 -0.157 0.000 1.076 452 M CA 1.119 56.359 55.300 -0.100 0.000 1.126 452 M CB 0.145 32.653 32.600 -0.154 0.000 1.392 452 M HN -0.033 nan 8.290 nan 0.000 0.440 453 L N 0.095 121.149 121.223 -0.281 0.000 2.848 453 L HA 0.161 4.500 4.340 -0.002 0.000 0.240 453 L C 0.085 176.859 176.870 -0.160 0.000 1.232 453 L CA -0.414 54.102 54.840 -0.540 0.000 1.031 453 L CB -0.261 41.341 42.059 -0.763 0.000 1.338 453 L HN 0.053 nan 8.230 nan 0.000 0.509 454 E N 0.124 120.349 120.200 0.041 0.000 2.376 454 E HA -0.005 4.344 4.350 -0.002 0.000 0.266 454 E C 0.657 177.403 176.600 0.244 0.000 1.009 454 E CA 0.088 56.564 56.400 0.126 0.000 0.902 454 E CB 0.770 30.557 29.700 0.144 0.000 0.972 454 E HN 0.115 nan 8.360 nan 0.000 0.439 455 F N 1.007 121.113 119.950 0.259 0.000 2.065 455 F HA -0.207 4.319 4.527 -0.002 0.000 0.298 455 F C 1.464 177.304 175.800 0.066 0.000 1.112 455 F CA 1.329 59.417 58.000 0.147 0.000 1.212 455 F CB -0.076 38.961 39.000 0.061 0.000 0.975 455 F HN 0.347 nan 8.300 nan 0.000 0.476 456 D N 1.389 121.969 120.400 0.300 0.000 2.339 456 D HA 0.051 4.690 4.640 -0.002 0.000 0.256 456 D C -1.676 174.729 176.300 0.175 0.000 1.214 456 D CA -2.375 51.754 54.000 0.215 0.000 0.877 456 D CB 1.063 42.020 40.800 0.261 0.000 1.111 456 D HN -0.031 nan 8.370 nan 0.000 0.478 457 P HA -0.116 nan 4.420 nan 0.000 0.222 457 P C 0.875 178.238 177.300 0.105 0.000 1.147 457 P CA 0.728 63.898 63.100 0.118 0.000 0.790 457 P CB 0.180 31.935 31.700 0.091 0.000 0.780 458 A N -0.169 122.712 122.820 0.102 0.000 2.066 458 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 458 A C 2.187 179.821 177.584 0.082 0.000 1.157 458 A CA 1.047 53.130 52.037 0.075 0.000 0.670 458 A CB -0.855 18.178 19.000 0.055 0.000 0.804 458 A HN 0.217 nan 8.150 nan 0.000 0.453 459 Q N -1.080 118.784 119.800 0.108 0.000 2.396 459 Q HA 0.097 4.436 4.340 -0.002 0.000 0.209 459 Q C 0.931 176.995 176.000 0.107 0.000 0.906 459 Q CA -0.312 55.555 55.803 0.106 0.000 0.927 459 Q CB 0.241 29.055 28.738 0.126 0.000 1.069 459 Q HN 0.568 nan 8.270 nan 0.000 0.523 460 R N 1.701 122.272 120.500 0.119 0.000 2.640 460 R HA 0.055 4.394 4.340 -0.002 0.000 0.270 460 R C -0.070 176.291 176.300 0.102 0.000 1.024 460 R CA -0.051 56.121 56.100 0.119 0.000 1.085 460 R CB 0.266 30.655 30.300 0.147 0.000 0.963 460 R HN 0.136 nan 8.270 nan 0.000 0.426 461 I N 3.432 124.058 120.570 0.093 0.000 2.815 461 I HA -0.094 4.075 4.170 -0.002 0.000 0.291 461 I C 0.547 176.729 176.117 0.109 0.000 1.209 461 I CA 0.619 61.979 61.300 0.099 0.000 1.431 461 I CB 0.743 38.801 38.000 0.097 0.000 1.351 461 I HN 0.794 nan 8.210 nan 0.000 0.585 462 T N 4.854 119.476 114.554 0.113 0.000 2.882 462 T HA 0.277 4.625 4.350 -0.002 0.000 0.287 462 T C 1.203 175.988 174.700 0.141 0.000 1.014 462 T CA -0.761 61.415 62.100 0.127 0.000 1.049 462 T CB 1.245 70.179 68.868 0.111 0.000 1.001 462 T HN 0.589 nan 8.240 nan 0.000 0.525 463 L N 1.189 122.507 121.223 0.159 0.000 2.201 463 L HA 0.040 4.379 4.340 -0.002 0.000 0.212 463 L C 3.153 180.089 176.870 0.110 0.000 1.105 463 L CA 1.189 56.104 54.840 0.124 0.000 0.775 463 L CB -1.029 41.074 42.059 0.072 0.000 0.913 463 L HN 0.945 nan 8.230 nan 0.000 0.440 464 A N 0.478 123.361 122.820 0.105 0.000 1.883 464 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 464 A C 2.172 179.833 177.584 0.129 0.000 1.186 464 A CA 1.866 53.962 52.037 0.100 0.000 0.624 464 A CB -0.422 18.630 19.000 0.087 0.000 0.822 464 A HN 0.450 nan 8.150 nan 0.000 0.444 465 E N -0.332 119.949 120.200 0.135 0.000 2.077 465 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 465 E C 2.315 179.046 176.600 0.219 0.000 0.989 465 E CA 0.957 57.451 56.400 0.156 0.000 0.800 465 E CB -0.318 29.465 29.700 0.138 0.000 0.746 465 E HN 0.618 nan 8.360 nan 0.000 0.452 466 A N 1.152 124.109 122.820 0.229 0.000 1.940 466 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 466 A C 2.151 180.026 177.584 0.485 0.000 1.176 466 A CA 1.093 53.324 52.037 0.323 0.000 0.631 466 A CB -0.663 18.494 19.000 0.262 0.000 0.814 466 A HN 0.166 nan 8.150 nan 0.000 0.446 467 L N -0.831 120.588 121.223 0.327 0.000 2.353 467 L HA -0.085 4.254 4.340 -0.002 0.000 0.220 467 L C 1.697 178.804 176.870 0.395 0.000 1.133 467 L CA 0.603 55.616 54.840 0.289 0.000 0.798 467 L CB -0.247 41.886 42.059 0.122 0.000 0.922 467 L HN 0.376 nan 8.230 nan 0.000 0.445 468 L N -1.946 119.484 121.223 0.346 0.000 2.607 468 L HA 0.086 4.425 4.340 -0.002 0.000 0.228 468 L C 1.010 178.052 176.870 0.287 0.000 1.123 468 L CA -0.319 54.684 54.840 0.273 0.000 0.890 468 L CB -0.350 41.818 42.059 0.181 0.000 1.103 468 L HN 0.215 nan 8.230 nan 0.000 0.468 469 H N 2.780 122.032 119.070 0.304 0.000 2.815 469 H HA 0.063 4.618 4.556 -0.002 0.000 0.350 469 H C -1.580 173.840 175.328 0.153 0.000 1.080 469 H CA -1.268 54.894 56.048 0.190 0.000 1.433 469 H CB 1.769 31.617 29.762 0.144 0.000 1.432 469 H HN -0.110 nan 8.280 nan 0.000 0.592 470 P HA -0.181 nan 4.420 nan 0.000 0.221 470 P C 1.511 178.906 177.300 0.159 0.000 1.145 470 P CA 0.675 63.779 63.100 0.007 0.000 0.795 470 P CB -0.239 31.398 31.700 -0.105 0.000 0.775 471 F N 0.495 120.536 119.950 0.153 0.000 2.192 471 F HA -0.164 4.362 4.527 -0.002 0.000 0.301 471 F C 1.486 177.163 175.800 -0.206 0.000 1.079 471 F CA 1.204 59.134 58.000 -0.117 0.000 1.303 471 F CB -0.861 37.896 39.000 -0.404 0.000 1.024 471 F HN -0.227 nan 8.300 nan 0.000 0.494 472 F N -0.089 119.881 119.950 0.033 0.000 2.797 472 F HA 0.301 4.827 4.527 -0.002 0.000 0.302 472 F C 2.252 177.948 175.800 -0.174 0.000 1.130 472 F CA 0.309 58.202 58.000 -0.178 0.000 1.387 472 F CB -1.438 37.542 39.000 -0.033 0.000 1.107 472 F HN 0.043 nan 8.300 nan 0.000 0.577 473 A N 0.252 123.094 122.820 0.036 0.000 2.019 473 A HA -0.045 4.274 4.320 -0.002 0.000 0.219 473 A C 2.513 180.065 177.584 -0.054 0.000 1.164 473 A CA 1.622 53.659 52.037 -0.001 0.000 0.644 473 A CB -1.229 17.780 19.000 0.015 0.000 0.805 473 A HN 0.379 nan 8.150 nan 0.000 0.449 474 G N -0.901 107.838 108.800 -0.101 0.000 2.920 474 G HA2 0.320 4.279 3.960 -0.002 0.000 0.208 474 G HA3 0.320 4.279 3.960 -0.002 0.000 0.208 474 G C 0.520 175.342 174.900 -0.131 0.000 1.159 474 G CA -0.337 44.697 45.100 -0.109 0.000 0.784 474 G HN 0.411 nan 8.290 nan 0.000 0.535 475 L N 1.896 123.021 121.223 -0.163 0.000 2.461 475 L HA 0.242 4.581 4.340 -0.002 0.000 0.272 475 L C 1.392 178.160 176.870 -0.170 0.000 1.197 475 L CA -0.407 54.313 54.840 -0.200 0.000 0.836 475 L CB 0.690 42.553 42.059 -0.327 0.000 1.105 475 L HN 0.135 nan 8.230 nan 0.000 0.477 476 T N -0.896 113.552 114.554 -0.176 0.000 2.849 476 T HA 0.242 4.591 4.350 -0.002 0.000 0.284 476 T C -1.859 172.752 174.700 -0.149 0.000 1.004 476 T CA -1.703 60.311 62.100 -0.143 0.000 1.021 476 T CB 1.272 70.057 68.868 -0.138 0.000 1.013 476 T HN 0.345 nan 8.240 nan 0.000 0.527 477 P HA -0.037 nan 4.420 nan 0.000 0.216 477 P C 1.901 179.139 177.300 -0.102 0.000 1.153 477 P CA 2.086 65.129 63.100 -0.095 0.000 0.858 477 P CB -0.314 31.345 31.700 -0.068 0.000 0.789 478 E N 0.573 120.706 120.200 -0.111 0.000 2.058 478 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 478 E C 1.905 178.413 176.600 -0.154 0.000 0.997 478 E CA 1.728 58.059 56.400 -0.115 0.000 0.801 478 E CB -1.606 28.024 29.700 -0.117 0.000 0.746 478 E HN 0.462 nan 8.360 nan 0.000 0.450 479 E N -0.737 119.315 120.200 -0.245 0.000 2.106 479 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 479 E C 2.336 178.847 176.600 -0.148 0.000 0.984 479 E CA 0.961 57.144 56.400 -0.362 0.000 0.806 479 E CB -0.071 29.313 29.700 -0.527 0.000 0.750 479 E HN 0.392 nan 8.360 nan 0.000 0.458 480 R N 0.735 121.127 120.500 -0.181 0.000 2.323 480 R HA -0.020 4.319 4.340 -0.002 0.000 0.198 480 R C -0.151 176.148 176.300 -0.002 0.000 0.988 480 R CA 0.554 56.541 56.100 -0.188 0.000 1.041 480 R CB 0.240 30.411 30.300 -0.216 0.000 0.926 480 R HN 0.092 nan 8.270 nan 0.000 0.476 481 S N 0.000 115.688 115.700 -0.020 0.000 2.498 481 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 481 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 481 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 481 S HN 0.000 nan 8.310 nan 0.000 0.517