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 1xm4_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMX DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.521 176.600 -0.131 0.000 1.382 163 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 163 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 164 D N -0.110 120.172 120.400 -0.197 0.000 2.144 164 D HA -0.220 4.420 4.640 0.000 0.000 0.199 164 D C 1.453 177.532 176.300 -0.369 0.000 0.984 164 D CA 1.886 55.722 54.000 -0.274 0.000 0.834 164 D CB -0.530 40.084 40.800 -0.311 0.000 0.955 164 D HN 0.429 nan 8.370 nan 0.000 0.465 165 H N -0.473 118.374 119.070 -0.372 0.000 2.395 165 H HA 0.060 4.616 4.556 0.000 0.000 0.299 165 H C 2.180 177.208 175.328 -0.501 0.000 1.070 165 H CA 0.812 56.507 56.048 -0.588 0.000 1.356 165 H CB -0.193 28.828 29.762 -1.235 0.000 1.401 165 H HN 0.164 nan 8.280 nan 0.000 0.524 166 L N 1.161 122.206 121.223 -0.296 0.000 2.017 166 L HA -0.052 4.288 4.340 0.000 0.000 0.208 166 L C 2.548 179.428 176.870 0.016 0.000 1.073 166 L CA 1.814 56.650 54.840 -0.007 0.000 0.745 166 L CB -0.846 41.253 42.059 0.065 0.000 0.894 166 L HN 0.146 nan 8.230 nan 0.000 0.432 167 A N -0.530 122.274 122.820 -0.027 0.000 1.902 167 A HA -0.274 4.046 4.320 0.000 0.000 0.217 167 A C 2.474 180.057 177.584 -0.001 0.000 1.181 167 A CA 2.054 54.087 52.037 -0.006 0.000 0.623 167 A CB -0.676 18.308 19.000 -0.026 0.000 0.818 167 A HN 0.522 nan 8.150 nan 0.000 0.443 168 K N -0.515 119.868 120.400 -0.029 0.000 2.057 168 K HA -0.225 4.095 4.320 0.000 0.000 0.207 168 K C 2.031 178.655 176.600 0.039 0.000 1.049 168 K CA 1.800 58.086 56.287 -0.002 0.000 0.931 168 K CB -0.139 32.352 32.500 -0.014 0.000 0.714 168 K HN 0.385 nan 8.250 nan 0.000 0.440 169 E N 0.980 121.218 120.200 0.063 0.000 2.077 169 E HA -0.130 4.220 4.350 0.000 0.000 0.193 169 E C 1.816 178.468 176.600 0.088 0.000 0.989 169 E CA 1.203 57.663 56.400 0.100 0.000 0.800 169 E CB -0.157 29.643 29.700 0.166 0.000 0.746 169 E HN 0.369 nan 8.360 nan 0.000 0.452 170 L N 0.557 121.830 121.223 0.082 0.000 2.551 170 L HA -0.020 4.320 4.340 0.000 0.000 0.228 170 L C 1.916 178.832 176.870 0.078 0.000 1.153 170 L CA 0.616 55.507 54.840 0.084 0.000 0.851 170 L CB -0.277 41.833 42.059 0.086 0.000 0.959 170 L HN 0.139 nan 8.230 nan 0.000 0.451 171 E N 0.117 120.355 120.200 0.064 0.000 2.331 171 E HA -0.201 4.149 4.350 0.000 0.000 0.199 171 E C 0.625 177.267 176.600 0.071 0.000 1.008 171 E CA 0.831 57.267 56.400 0.059 0.000 0.843 171 E CB 0.035 29.761 29.700 0.044 0.000 0.761 171 E HN 0.438 nan 8.360 nan 0.000 0.507 172 D N 0.011 120.458 120.400 0.078 0.000 2.336 172 D HA -0.003 4.637 4.640 0.000 0.000 0.228 172 D C 1.324 177.690 176.300 0.109 0.000 1.120 172 D CA -0.061 53.991 54.000 0.087 0.000 0.839 172 D CB 0.265 41.113 40.800 0.080 0.000 0.932 172 D HN 0.070 nan 8.370 nan 0.000 0.509 173 L N 0.884 122.181 121.223 0.124 0.000 2.081 173 L HA -0.136 4.204 4.340 0.000 0.000 0.212 173 L C 1.013 178.030 176.870 0.246 0.000 1.080 173 L CA 1.664 56.607 54.840 0.171 0.000 0.754 173 L CB -0.269 41.886 42.059 0.160 0.000 0.893 173 L HN -0.049 nan 8.230 nan 0.000 0.433 174 N N -0.026 118.788 118.700 0.191 0.000 2.313 174 N HA 0.074 4.814 4.740 0.000 0.000 0.207 174 N C -0.425 175.137 175.510 0.086 0.000 1.141 174 N CA 0.284 53.395 53.050 0.102 0.000 0.830 174 N CB 0.124 38.659 38.487 0.080 0.000 1.008 174 N HN 0.475 nan 8.380 nan 0.000 0.481 175 K N -0.960 119.517 120.400 0.130 0.000 2.318 175 K HA 0.173 4.493 4.320 0.000 0.000 0.249 175 K C 0.222 176.952 176.600 0.216 0.000 0.942 175 K CA -0.818 55.566 56.287 0.161 0.000 0.808 175 K CB 2.023 34.601 32.500 0.129 0.000 1.189 175 K HN 0.001 nan 8.250 nan 0.000 0.428 176 W N 1.978 123.291 121.300 0.022 0.000 2.374 176 W HA -0.113 4.547 4.660 0.000 0.000 0.288 176 W C 1.165 177.702 176.519 0.031 0.000 1.218 176 W CA 1.853 59.208 57.345 0.017 0.000 1.245 176 W CB 0.246 29.701 29.460 -0.009 0.000 1.126 176 W HN 0.917 nan 8.180 nan 0.000 0.545 177 G N 0.941 109.835 108.800 0.157 0.000 2.776 177 G HA2 -0.103 3.857 3.960 0.000 0.000 0.209 177 G HA3 -0.103 3.857 3.960 0.000 0.000 0.209 177 G C 0.403 175.326 174.900 0.039 0.000 1.145 177 G CA -0.376 44.770 45.100 0.077 0.000 0.791 177 G HN 0.105 nan 8.290 nan 0.000 0.530 178 L N 0.881 122.120 121.223 0.027 0.000 2.525 178 L HA 0.163 4.503 4.340 0.000 0.000 0.278 178 L C -0.041 176.843 176.870 0.023 0.000 1.218 178 L CA -0.262 54.598 54.840 0.033 0.000 0.878 178 L CB 0.611 42.694 42.059 0.039 0.000 1.127 178 L HN -0.014 nan 8.230 nan 0.000 0.492 179 N N 4.649 123.380 118.700 0.051 0.000 2.589 179 N HA 0.064 4.804 4.740 0.000 0.000 0.232 179 N C 0.641 176.176 175.510 0.043 0.000 1.015 179 N CA -0.258 52.836 53.050 0.073 0.000 0.931 179 N CB 0.833 39.370 38.487 0.083 0.000 1.150 179 N HN 0.737 nan 8.380 nan 0.000 0.512 180 I N 3.572 124.126 120.570 -0.026 0.000 2.493 180 I HA -0.032 4.138 4.170 0.000 0.000 0.254 180 I C 1.120 177.085 176.117 -0.253 0.000 1.160 180 I CA 1.011 62.224 61.300 -0.145 0.000 1.445 180 I CB -0.207 37.684 38.000 -0.182 0.000 1.086 180 I HN 0.432 nan 8.210 nan 0.000 0.433 181 F N 0.462 120.312 119.950 -0.166 0.000 2.171 181 F HA -0.200 4.327 4.527 0.000 0.000 0.300 181 F C 2.306 177.966 175.800 -0.232 0.000 1.090 181 F CA 1.203 59.061 58.000 -0.238 0.000 1.293 181 F CB -1.018 37.797 39.000 -0.309 0.000 1.013 181 F HN 0.131 nan 8.300 nan 0.000 0.486 182 N N 0.476 119.171 118.700 -0.007 0.000 2.142 182 N HA -0.150 4.590 4.740 0.000 0.000 0.186 182 N C 2.302 177.718 175.510 -0.156 0.000 1.023 182 N CA 1.526 54.499 53.050 -0.129 0.000 0.852 182 N CB -1.011 37.515 38.487 0.065 0.000 0.998 182 N HN 0.313 nan 8.380 nan 0.000 0.424 183 V N 0.640 120.549 119.914 -0.008 0.000 2.407 183 V HA -0.137 3.983 4.120 0.000 0.000 0.248 183 V C 2.117 178.178 176.094 -0.054 0.000 1.055 183 V CA 2.087 64.411 62.300 0.040 0.000 1.049 183 V CB -0.927 30.929 31.823 0.055 0.000 0.662 183 V HN 0.245 nan 8.190 nan 0.000 0.455 184 A N 0.802 123.546 122.820 -0.125 0.000 1.883 184 A HA -0.047 4.273 4.320 0.000 0.000 0.217 184 A C 2.478 179.950 177.584 -0.188 0.000 1.186 184 A CA 2.190 54.142 52.037 -0.140 0.000 0.624 184 A CB -1.710 17.195 19.000 -0.159 0.000 0.822 184 A HN 0.836 nan 8.150 nan 0.000 0.444 185 G N -1.838 106.766 108.800 -0.328 0.000 2.442 185 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 185 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 185 G C 1.186 175.826 174.900 -0.433 0.000 1.141 185 G CA 1.249 46.070 45.100 -0.466 0.000 0.763 185 G HN 0.599 nan 8.290 nan 0.000 0.554 186 Y N 0.610 120.858 120.300 -0.087 0.000 2.457 186 Y HA 0.259 4.809 4.550 0.000 0.000 0.263 186 Y C 2.065 177.883 175.900 -0.137 0.000 1.164 186 Y CA -0.170 57.868 58.100 -0.102 0.000 1.274 186 Y CB 0.211 38.654 38.460 -0.028 0.000 1.097 186 Y HN 0.240 nan 8.280 nan 0.000 0.523 187 S N -1.769 113.914 115.700 -0.029 0.000 2.664 187 S HA 0.160 4.630 4.470 0.000 0.000 0.245 187 S C -0.310 174.299 174.600 0.016 0.000 1.019 187 S CA -0.319 57.876 58.200 -0.008 0.000 0.996 187 S CB -0.627 62.589 63.200 0.027 0.000 0.878 187 S HN 0.456 nan 8.310 nan 0.000 0.493 188 H N 1.623 120.695 119.070 0.003 0.000 2.819 188 H HA -0.143 4.413 4.556 0.000 0.000 0.315 188 H C 0.445 175.756 175.328 -0.030 0.000 1.242 188 H CA 0.801 56.842 56.048 -0.013 0.000 1.157 188 H CB -2.070 27.686 29.762 -0.010 0.000 1.451 188 H HN 0.724 nan 8.280 nan 0.000 0.430 189 N N 0.178 118.884 118.700 0.010 0.000 2.707 189 N HA -0.215 4.525 4.740 0.000 0.000 0.253 189 N C -0.159 175.347 175.510 -0.006 0.000 0.998 189 N CA 1.264 54.304 53.050 -0.016 0.000 0.751 189 N CB -0.357 38.122 38.487 -0.014 0.000 0.920 189 N HN 0.593 nan 8.380 nan 0.000 0.539 190 R N -0.079 120.422 120.500 0.002 0.000 2.989 190 R HA 0.174 4.514 4.340 0.000 0.000 0.340 190 R C -1.564 174.718 176.300 -0.031 0.000 1.205 190 R CA -1.153 54.940 56.100 -0.012 0.000 1.235 190 R CB 0.818 31.124 30.300 0.010 0.000 1.394 190 R HN 0.304 nan 8.270 nan 0.000 0.598 191 P HA -0.204 nan 4.420 nan 0.000 0.216 191 P C 1.264 178.524 177.300 -0.066 0.000 1.150 191 P CA 0.874 63.933 63.100 -0.069 0.000 0.837 191 P CB 0.379 32.006 31.700 -0.121 0.000 0.786 192 L N -0.323 120.838 121.223 -0.104 0.000 2.056 192 L HA 0.011 4.351 4.340 0.000 0.000 0.207 192 L C 1.143 177.981 176.870 -0.053 0.000 1.078 192 L CA 1.710 56.482 54.840 -0.113 0.000 0.749 192 L CB -1.625 40.317 42.059 -0.195 0.000 0.901 192 L HN -0.107 nan 8.230 nan 0.000 0.433 196 M N -0.282 119.421 119.600 0.171 0.000 2.175 196 M HA -0.105 4.375 4.480 0.000 0.000 0.264 196 M C 2.200 178.742 176.300 0.404 0.000 1.063 196 M CA 1.989 57.453 55.300 0.274 0.000 1.119 196 M CB -1.108 31.593 32.600 0.168 0.000 1.377 196 M HN 0.436 nan 8.290 nan 0.000 0.415 197 Y N 0.978 121.453 120.300 0.292 0.000 2.200 197 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 197 Y C 2.386 178.379 175.900 0.155 0.000 1.137 197 Y CA 1.853 60.121 58.100 0.280 0.000 1.163 197 Y CB -0.219 38.385 38.460 0.240 0.000 0.988 197 Y HN 0.200 nan 8.280 nan 0.000 0.518 198 A N 0.514 123.476 122.820 0.236 0.000 1.858 198 A HA -0.198 4.122 4.320 0.000 0.000 0.216 198 A C 2.241 179.823 177.584 -0.004 0.000 1.190 198 A CA 2.060 54.161 52.037 0.107 0.000 0.617 198 A CB -1.215 17.856 19.000 0.119 0.000 0.827 198 A HN 0.548 nan 8.150 nan 0.000 0.443 199 I N -1.761 118.806 120.570 -0.004 0.000 2.151 199 I HA -0.301 3.869 4.170 0.000 0.000 0.243 199 I C 2.267 178.333 176.117 -0.085 0.000 1.080 199 I CA 1.596 62.790 61.300 -0.177 0.000 1.339 199 I CB -0.369 37.567 38.000 -0.107 0.000 1.039 199 I HN 0.303 nan 8.210 nan 0.000 0.409 200 F N 0.414 120.231 119.950 -0.221 0.000 2.259 200 F HA -0.159 4.368 4.527 0.000 0.000 0.298 200 F C 2.666 178.277 175.800 -0.316 0.000 1.088 200 F CA 1.135 58.956 58.000 -0.298 0.000 1.358 200 F CB -0.495 38.168 39.000 -0.562 0.000 1.040 200 F HN 0.083 nan 8.300 nan 0.000 0.505 201 Q N -0.017 119.661 119.800 -0.203 0.000 2.049 201 Q HA -0.198 4.142 4.340 0.000 0.000 0.198 201 Q C 2.222 178.155 176.000 -0.110 0.000 0.971 201 Q CA 1.494 57.171 55.803 -0.210 0.000 0.833 201 Q CB -0.508 28.074 28.738 -0.259 0.000 0.896 201 Q HN 0.387 nan 8.270 nan 0.000 0.434 202 E N 1.239 121.389 120.200 -0.084 0.000 2.070 202 E HA -0.186 4.164 4.350 0.000 0.000 0.197 202 E C 1.513 178.097 176.600 -0.027 0.000 1.004 202 E CA 1.507 57.888 56.400 -0.031 0.000 0.805 202 E CB -0.039 29.654 29.700 -0.012 0.000 0.744 202 E HN 0.123 nan 8.360 nan 0.000 0.451 203 R N -0.028 120.430 120.500 -0.070 0.000 2.310 203 R HA 0.053 4.393 4.340 0.000 0.000 0.202 203 R C -0.098 176.147 176.300 -0.092 0.000 0.933 203 R CA 0.654 56.716 56.100 -0.063 0.000 1.054 203 R CB 0.182 30.421 30.300 -0.101 0.000 0.985 203 R HN 0.214 nan 8.270 nan 0.000 0.489 204 D N 0.318 120.657 120.400 -0.101 0.000 2.837 204 D HA -0.212 4.428 4.640 0.000 0.000 0.230 204 D C 0.610 176.846 176.300 -0.107 0.000 1.152 204 D CA 0.606 54.548 54.000 -0.097 0.000 0.736 204 D CB -0.921 39.833 40.800 -0.077 0.000 1.084 204 D HN 0.318 nan 8.370 nan 0.000 0.429 205 L N -0.244 120.898 121.223 -0.135 0.000 2.156 205 L HA -0.089 4.251 4.340 0.000 0.000 0.208 205 L C 2.723 179.643 176.870 0.084 0.000 1.095 205 L CA 0.660 55.463 54.840 -0.062 0.000 0.770 205 L CB -0.183 41.647 42.059 -0.382 0.000 0.914 205 L HN 0.196 nan 8.230 nan 0.000 0.439 206 L N -0.518 120.716 121.223 0.018 0.000 2.046 206 L HA -0.223 4.117 4.340 0.000 0.000 0.208 206 L C 2.602 179.483 176.870 0.018 0.000 1.077 206 L CA 1.232 56.084 54.840 0.020 0.000 0.747 206 L CB -0.484 41.527 42.059 -0.079 0.000 0.896 206 L HN 0.154 nan 8.230 nan 0.000 0.432 207 K N -0.053 120.329 120.400 -0.031 0.000 1.985 207 K HA -0.118 4.202 4.320 0.000 0.000 0.210 207 K C 2.122 178.670 176.600 -0.086 0.000 1.047 207 K CA 1.876 58.135 56.287 -0.047 0.000 0.932 207 K CB -0.597 31.867 32.500 -0.061 0.000 0.716 207 K HN 0.133 nan 8.250 nan 0.000 0.439 208 T N 0.049 114.504 114.554 -0.164 0.000 2.699 208 T HA -0.139 4.211 4.350 0.000 0.000 0.268 208 T C 0.827 175.224 174.700 -0.505 0.000 1.036 208 T CA 1.442 63.314 62.100 -0.380 0.000 1.147 208 T CB -0.238 68.300 68.868 -0.551 0.000 0.862 208 T HN 0.070 nan 8.240 nan 0.000 0.446 209 F N 0.581 120.534 119.950 0.004 0.000 2.684 209 F HA 0.448 4.975 4.527 0.000 0.000 0.298 209 F C 0.870 176.695 175.800 0.041 0.000 1.120 209 F CA -0.890 57.130 58.000 0.033 0.000 1.332 209 F CB -0.358 38.684 39.000 0.071 0.000 0.986 209 F HN -0.134 nan 8.300 nan 0.000 0.524 210 R N 0.825 121.394 120.500 0.114 0.000 3.387 210 R HA -0.206 4.134 4.340 0.000 0.000 0.254 210 R C -0.485 175.881 176.300 0.109 0.000 1.006 210 R CA 0.308 56.459 56.100 0.085 0.000 0.677 210 R CB -2.058 28.281 30.300 0.065 0.000 1.063 210 R HN 0.336 nan 8.270 nan 0.000 0.453 211 I N 0.559 121.208 120.570 0.132 0.000 2.379 211 I HA 0.022 4.192 4.170 0.000 0.000 0.290 211 I C 1.205 177.375 176.117 0.088 0.000 1.063 211 I CA -0.092 61.279 61.300 0.117 0.000 1.351 211 I CB 1.424 39.508 38.000 0.140 0.000 1.410 211 I HN 0.122 nan 8.210 nan 0.000 0.505 212 S N 4.142 119.894 115.700 0.086 0.000 2.558 212 S HA -0.049 4.421 4.470 0.000 0.000 0.288 212 S C 1.392 176.077 174.600 0.142 0.000 1.318 212 S CA 0.118 58.372 58.200 0.091 0.000 1.056 212 S CB 0.959 64.201 63.200 0.070 0.000 0.853 212 S HN 0.737 nan 8.310 nan 0.000 0.505 213 S N 2.771 118.561 115.700 0.150 0.000 2.368 213 S HA -0.093 4.377 4.470 0.000 0.000 0.224 213 S C 1.390 176.137 174.600 0.244 0.000 1.029 213 S CA 1.451 59.793 58.200 0.236 0.000 0.988 213 S CB -0.525 62.812 63.200 0.230 0.000 0.838 213 S HN 0.842 nan 8.310 nan 0.000 0.462 214 D N 0.547 121.042 120.400 0.159 0.000 2.123 214 D HA -0.037 4.603 4.640 0.000 0.000 0.200 214 D C 1.984 178.366 176.300 0.137 0.000 0.976 214 D CA 1.466 55.542 54.000 0.127 0.000 0.831 214 D CB -0.591 40.266 40.800 0.095 0.000 0.974 214 D HN 0.422 nan 8.370 nan 0.000 0.469 215 T N 0.679 115.315 114.554 0.136 0.000 2.746 215 T HA -0.172 4.179 4.350 0.000 0.000 0.267 215 T C 1.726 176.516 174.700 0.150 0.000 1.039 215 T CA 0.734 62.909 62.100 0.124 0.000 1.142 215 T CB -0.440 68.477 68.868 0.083 0.000 0.866 215 T HN 0.147 nan 8.240 nan 0.000 0.444 216 F N 1.057 121.028 119.950 0.035 0.000 2.234 216 F HA 0.101 4.628 4.527 0.000 0.000 0.299 216 F C 1.868 177.704 175.800 0.061 0.000 1.087 216 F CA 0.746 58.749 58.000 0.006 0.000 1.340 216 F CB -0.278 38.707 39.000 -0.025 0.000 1.031 216 F HN 0.072 nan 8.300 nan 0.000 0.500 217 I N -0.480 120.167 120.570 0.130 0.000 2.286 217 I HA -0.246 3.925 4.170 0.000 0.000 0.245 217 I C 2.188 178.272 176.117 -0.055 0.000 1.104 217 I CA 1.513 62.817 61.300 0.008 0.000 1.397 217 I CB -0.619 37.416 38.000 0.059 0.000 1.072 217 I HN 0.080 nan 8.210 nan 0.000 0.417 218 T N -0.135 114.424 114.554 0.009 0.000 2.746 218 T HA -0.255 4.095 4.350 0.000 0.000 0.267 218 T C 1.773 176.454 174.700 -0.031 0.000 1.039 218 T CA 1.497 63.600 62.100 0.004 0.000 1.142 218 T CB -0.468 68.440 68.868 0.066 0.000 0.866 218 T HN 0.348 nan 8.240 nan 0.000 0.444 219 Y N 1.323 121.538 120.300 -0.142 0.000 2.181 219 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 219 Y C 2.286 178.046 175.900 -0.234 0.000 1.146 219 Y CA 1.271 59.261 58.100 -0.183 0.000 1.164 219 Y CB -0.238 38.083 38.460 -0.233 0.000 0.982 219 Y HN 0.027 nan 8.280 nan 0.000 0.515 220 M N -0.583 118.875 119.600 -0.236 0.000 2.200 220 M HA -0.187 4.293 4.480 0.000 0.000 0.265 220 M C 2.177 178.346 176.300 -0.218 0.000 1.066 220 M CA 1.554 56.677 55.300 -0.295 0.000 1.127 220 M CB -0.941 31.391 32.600 -0.447 0.000 1.379 220 M HN 0.447 nan 8.290 nan 0.000 0.420 221 M N -0.824 118.676 119.600 -0.166 0.000 2.229 221 M HA -0.138 4.342 4.480 0.000 0.000 0.264 221 M C 1.928 178.174 176.300 -0.091 0.000 1.063 221 M CA 1.399 56.635 55.300 -0.106 0.000 1.114 221 M CB -0.515 32.038 32.600 -0.079 0.000 1.387 221 M HN 0.234 nan 8.290 nan 0.000 0.420 222 T N 1.034 115.509 114.554 -0.131 0.000 2.812 222 T HA -0.110 4.240 4.350 0.000 0.000 0.264 222 T C 1.679 176.362 174.700 -0.029 0.000 1.042 222 T CA 1.020 63.079 62.100 -0.068 0.000 1.140 222 T CB -0.290 68.501 68.868 -0.129 0.000 0.870 222 T HN 0.253 nan 8.240 nan 0.000 0.445 223 L N 1.504 122.543 121.223 -0.306 0.000 1.989 223 L HA -0.095 4.245 4.340 0.000 0.000 0.211 223 L C 2.483 179.386 176.870 0.056 0.000 1.071 223 L CA 2.064 56.744 54.840 -0.267 0.000 0.749 223 L CB -0.595 41.210 42.059 -0.423 0.000 0.890 223 L HN 0.251 nan 8.230 nan 0.000 0.431 224 E N -0.733 119.488 120.200 0.034 0.000 2.085 224 E HA -0.313 4.037 4.350 0.000 0.000 0.194 224 E C 1.836 178.521 176.600 0.141 0.000 0.994 224 E CA 1.676 58.135 56.400 0.098 0.000 0.801 224 E CB -0.240 29.449 29.700 -0.018 0.000 0.743 224 E HN 0.612 nan 8.360 nan 0.000 0.453 225 D N -1.239 119.204 120.400 0.073 0.000 2.310 225 D HA -0.118 4.522 4.640 0.000 0.000 0.212 225 D C 1.032 177.321 176.300 -0.018 0.000 0.965 225 D CA 0.847 54.854 54.000 0.012 0.000 0.879 225 D CB 0.020 40.785 40.800 -0.060 0.000 0.921 225 D HN 0.341 nan 8.370 nan 0.000 0.510 226 H N -1.968 117.120 119.070 0.030 0.000 2.548 226 H HA 0.149 4.705 4.556 0.000 0.000 0.265 226 H C -0.236 175.127 175.328 0.058 0.000 0.969 226 H CA 0.161 56.221 56.048 0.020 0.000 1.155 226 H CB 0.038 29.752 29.762 -0.080 0.000 1.394 226 H HN 0.130 nan 8.280 nan 0.000 0.570 227 Y N 0.699 121.082 120.300 0.139 0.000 2.304 227 Y HA 0.092 4.642 4.550 0.000 0.000 0.327 227 Y C 0.550 176.590 175.900 0.234 0.000 1.209 227 Y CA -0.234 57.940 58.100 0.123 0.000 1.299 227 Y CB 0.484 38.961 38.460 0.029 0.000 1.249 227 Y HN 0.231 nan 8.280 nan 0.000 0.519 228 H N 1.167 120.350 119.070 0.189 0.000 2.723 228 H HA 0.094 4.650 4.556 0.000 0.000 0.294 228 H C 0.731 176.129 175.328 0.116 0.000 1.079 228 H CA -0.012 56.109 56.048 0.122 0.000 1.411 228 H CB 1.014 30.850 29.762 0.123 0.000 1.439 228 H HN 0.790 nan 8.280 nan 0.000 0.474 229 S N 1.678 117.487 115.700 0.181 0.000 2.507 229 S HA -0.161 4.309 4.470 0.000 0.000 0.235 229 S C 1.098 175.757 174.600 0.097 0.000 0.988 229 S CA 0.804 59.070 58.200 0.109 0.000 0.944 229 S CB 0.031 63.264 63.200 0.055 0.000 0.762 229 S HN 0.753 nan 8.310 nan 0.000 0.526 230 D N 0.742 121.211 120.400 0.115 0.000 2.388 230 D HA 0.176 4.816 4.640 0.000 0.000 0.221 230 D C -0.148 176.230 176.300 0.129 0.000 1.133 230 D CA -0.332 53.725 54.000 0.094 0.000 0.831 230 D CB 0.026 40.863 40.800 0.062 0.000 0.962 230 D HN 0.257 nan 8.370 nan 0.000 0.502 231 V N 1.183 121.200 119.914 0.170 0.000 2.398 231 V HA 0.451 4.571 4.120 0.000 0.000 0.286 231 V C 1.327 177.509 176.094 0.147 0.000 1.026 231 V CA -0.296 62.113 62.300 0.181 0.000 0.868 231 V CB 1.377 33.340 31.823 0.235 0.000 0.982 231 V HN 0.246 nan 8.190 nan 0.000 0.443 232 A N 4.477 127.378 122.820 0.134 0.000 1.930 232 A HA -0.160 4.160 4.320 0.000 0.000 0.217 232 A C 1.714 179.383 177.584 0.143 0.000 1.175 232 A CA 1.956 54.062 52.037 0.115 0.000 0.627 232 A CB -0.256 18.800 19.000 0.094 0.000 0.815 232 A HN 0.952 nan 8.150 nan 0.000 0.443 233 Y N -1.475 118.817 120.300 -0.014 0.000 2.594 233 Y HA 0.210 4.760 4.550 0.000 0.000 0.283 233 Y C 0.950 176.733 175.900 -0.196 0.000 1.140 233 Y CA 0.372 58.399 58.100 -0.122 0.000 1.261 233 Y CB 0.359 38.634 38.460 -0.308 0.000 1.358 233 Y HN 0.346 nan 8.280 nan 0.000 0.513 234 H N 2.115 121.245 119.070 0.100 0.000 2.983 234 H HA 0.164 4.720 4.556 0.000 0.000 0.222 234 H C -0.580 174.811 175.328 0.104 0.000 1.828 234 H CA -0.167 55.870 56.048 -0.017 0.000 1.309 234 H CB -0.932 28.550 29.762 -0.466 0.000 1.644 234 H HN 0.426 nan 8.280 nan 0.000 0.561 235 N N -1.614 117.166 118.700 0.133 0.000 2.725 235 N HA 0.067 4.807 4.740 0.000 0.000 0.312 235 N C 1.232 176.673 175.510 -0.115 0.000 1.295 235 N CA -0.282 52.852 53.050 0.140 0.000 0.914 235 N CB 0.319 38.859 38.487 0.088 0.000 1.177 235 N HN 0.044 nan 8.380 nan 0.000 0.601 236 S N -1.211 114.363 115.700 -0.210 0.000 2.447 236 S HA -0.100 4.370 4.470 0.000 0.000 0.233 236 S C 1.571 175.942 174.600 -0.381 0.000 1.006 236 S CA 0.340 58.222 58.200 -0.531 0.000 0.957 236 S CB -0.572 62.437 63.200 -0.319 0.000 0.773 236 S HN 0.468 nan 8.310 nan 0.000 0.507 237 L N 1.736 122.829 121.223 -0.217 0.000 2.093 237 L HA -0.017 4.323 4.340 0.000 0.000 0.208 237 L C 2.467 179.270 176.870 -0.113 0.000 1.085 237 L CA 2.132 56.870 54.840 -0.170 0.000 0.755 237 L CB -0.896 41.062 42.059 -0.170 0.000 0.904 237 L HN 0.536 nan 8.230 nan 0.000 0.435 238 H N -0.653 118.255 119.070 -0.269 0.000 2.357 238 H HA -0.013 4.543 4.556 0.000 0.000 0.301 238 H C 2.018 177.159 175.328 -0.312 0.000 1.082 238 H CA 1.563 57.337 56.048 -0.457 0.000 1.342 238 H CB -0.120 29.208 29.762 -0.722 0.000 1.389 238 H HN 0.353 nan 8.280 nan 0.000 0.511 239 A N 1.043 123.522 122.820 -0.569 0.000 1.902 239 A HA -0.036 4.284 4.320 0.000 0.000 0.217 239 A C 2.648 180.032 177.584 -0.334 0.000 1.181 239 A CA 1.743 53.487 52.037 -0.488 0.000 0.623 239 A CB -1.382 17.175 19.000 -0.738 0.000 0.818 239 A HN 0.630 nan 8.150 nan 0.000 0.443 240 A N 0.025 122.657 122.820 -0.313 0.000 1.902 240 A HA -0.211 4.109 4.320 0.000 0.000 0.217 240 A C 1.837 179.323 177.584 -0.163 0.000 1.181 240 A CA 2.247 54.169 52.037 -0.192 0.000 0.623 240 A CB -0.698 18.201 19.000 -0.168 0.000 0.818 240 A HN 0.594 nan 8.150 nan 0.000 0.443 241 D N -0.654 119.620 120.400 -0.210 0.000 2.117 241 D HA -0.104 4.536 4.640 0.000 0.000 0.198 241 D C 1.707 177.863 176.300 -0.239 0.000 0.982 241 D CA 1.515 55.394 54.000 -0.202 0.000 0.828 241 D CB -0.067 40.598 40.800 -0.225 0.000 0.967 241 D HN 0.145 nan 8.370 nan 0.000 0.464 242 V N 0.632 120.359 119.914 -0.313 0.000 2.427 242 V HA -0.123 3.997 4.120 0.000 0.000 0.248 242 V C 2.540 178.548 176.094 -0.143 0.000 1.051 242 V CA 1.553 63.692 62.300 -0.268 0.000 1.048 242 V CB -0.827 30.756 31.823 -0.399 0.000 0.666 242 V HN 0.347 nan 8.190 nan 0.000 0.456 243 A N -0.668 122.090 122.820 -0.103 0.000 1.855 243 A HA -0.250 4.070 4.320 0.000 0.000 0.215 243 A C 2.271 179.893 177.584 0.063 0.000 1.191 243 A CA 1.820 53.857 52.037 0.000 0.000 0.613 243 A CB -0.577 18.435 19.000 0.021 0.000 0.829 243 A HN 0.472 nan 8.150 nan 0.000 0.442 244 Q N 0.324 120.148 119.800 0.039 0.000 2.084 244 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 244 Q C 2.284 178.354 176.000 0.116 0.000 0.978 244 Q CA 2.111 57.979 55.803 0.108 0.000 0.844 244 Q CB -0.299 28.468 28.738 0.048 0.000 0.898 244 Q HN 0.601 nan 8.270 nan 0.000 0.426 245 S N 0.109 115.807 115.700 -0.003 0.000 2.370 245 S HA -0.123 4.347 4.470 0.000 0.000 0.226 245 S C 2.008 176.727 174.600 0.198 0.000 1.033 245 S CA 1.710 59.926 58.200 0.027 0.000 1.011 245 S CB -0.500 62.614 63.200 -0.142 0.000 0.852 245 S HN 0.459 nan 8.310 nan 0.000 0.457 246 T N 0.863 115.482 114.554 0.108 0.000 2.746 246 T HA -0.159 4.191 4.350 0.000 0.000 0.267 246 T C 1.740 176.534 174.700 0.157 0.000 1.039 246 T CA 1.763 63.921 62.100 0.098 0.000 1.142 246 T CB -0.492 68.398 68.868 0.036 0.000 0.866 246 T HN 0.608 nan 8.240 nan 0.000 0.444 247 H N 1.076 120.201 119.070 0.091 0.000 2.353 247 H HA -0.050 4.506 4.556 0.000 0.000 0.298 247 H C 1.915 177.323 175.328 0.134 0.000 1.103 247 H CA 1.564 57.670 56.048 0.098 0.000 1.293 247 H CB -0.645 29.172 29.762 0.093 0.000 1.372 247 H HN 0.179 nan 8.280 nan 0.000 0.501 248 V N 0.501 120.395 119.914 -0.033 0.000 2.379 248 V HA -0.180 3.940 4.120 0.000 0.000 0.245 248 V C 2.802 178.945 176.094 0.083 0.000 1.044 248 V CA 1.558 63.845 62.300 -0.021 0.000 1.036 248 V CB -0.620 31.355 31.823 0.254 0.000 0.664 248 V HN 0.379 nan 8.190 nan 0.000 0.453 249 L N -0.555 120.774 121.223 0.176 0.000 2.079 249 L HA -0.203 4.137 4.340 0.000 0.000 0.210 249 L C 2.358 179.357 176.870 0.216 0.000 1.081 249 L CA 1.524 56.482 54.840 0.197 0.000 0.752 249 L CB -0.510 41.632 42.059 0.139 0.000 0.896 249 L HN 0.307 nan 8.230 nan 0.000 0.433 250 L N -1.082 120.236 121.223 0.159 0.000 2.275 250 L HA -0.140 4.200 4.340 0.000 0.000 0.215 250 L C 2.111 179.086 176.870 0.176 0.000 1.119 250 L CA 0.672 55.624 54.840 0.188 0.000 0.790 250 L CB -0.253 41.882 42.059 0.128 0.000 0.919 250 L HN 0.165 nan 8.230 nan 0.000 0.443 251 S N -1.605 114.150 115.700 0.091 0.000 2.575 251 S HA 0.030 4.500 4.470 0.000 0.000 0.215 251 S C 0.779 175.418 174.600 0.065 0.000 0.966 251 S CA -0.110 58.125 58.200 0.058 0.000 0.911 251 S CB -0.128 63.065 63.200 -0.011 0.000 0.780 251 S HN 0.305 nan 8.310 nan 0.000 0.514 252 T N 4.431 119.047 114.554 0.103 0.000 2.908 252 T HA 0.040 4.390 4.350 0.000 0.000 0.301 252 T C -1.534 173.188 174.700 0.037 0.000 1.019 252 T CA -0.704 61.445 62.100 0.081 0.000 1.152 252 T CB 0.616 69.566 68.868 0.136 0.000 0.966 252 T HN 0.073 nan 8.240 nan 0.000 0.540 253 P HA -0.165 nan 4.420 nan 0.000 0.216 253 P C 1.420 178.699 177.300 -0.034 0.000 1.154 253 P CA 1.135 64.228 63.100 -0.012 0.000 0.865 253 P CB 0.008 31.697 31.700 -0.018 0.000 0.789 254 A N -1.136 121.651 122.820 -0.055 0.000 2.070 254 A HA -0.099 4.221 4.320 0.000 0.000 0.220 254 A C 1.849 179.371 177.584 -0.103 0.000 1.159 254 A CA 1.178 53.160 52.037 -0.092 0.000 0.656 254 A CB -1.341 17.578 19.000 -0.135 0.000 0.800 254 A HN 0.190 nan 8.150 nan 0.000 0.453 255 L N -0.275 120.909 121.223 -0.065 0.000 2.741 255 L HA 0.145 4.485 4.340 0.000 0.000 0.237 255 L C -0.015 176.799 176.870 -0.093 0.000 1.178 255 L CA -0.402 54.381 54.840 -0.095 0.000 0.973 255 L CB -0.241 41.843 42.059 0.042 0.000 1.255 255 L HN 0.219 nan 8.230 nan 0.000 0.498 256 D N 1.016 121.381 120.400 -0.058 0.000 2.434 256 D HA 0.282 4.922 4.640 0.000 0.000 0.252 256 D C 1.131 177.392 176.300 -0.065 0.000 1.185 256 D CA 0.970 54.949 54.000 -0.035 0.000 0.886 256 D CB 0.773 41.558 40.800 -0.024 0.000 1.148 256 D HN 0.280 nan 8.370 nan 0.000 0.483 257 A N 2.377 125.172 122.820 -0.041 0.000 3.201 257 A HA -0.221 4.099 4.320 0.000 0.000 0.260 257 A C 1.609 179.139 177.584 -0.091 0.000 1.222 257 A CA 0.997 53.009 52.037 -0.041 0.000 1.124 257 A CB -1.976 17.002 19.000 -0.037 0.000 1.155 257 A HN 0.472 nan 8.150 nan 0.000 0.924 258 V N -1.252 118.536 119.914 -0.209 0.000 2.407 258 V HA 0.080 4.200 4.120 0.000 0.000 0.245 258 V C 1.203 177.090 176.094 -0.344 0.000 1.041 258 V CA 1.832 63.906 62.300 -0.377 0.000 1.040 258 V CB -0.450 30.941 31.823 -0.720 0.000 0.671 258 V HN 0.524 nan 8.190 nan 0.000 0.455 259 F N 1.051 121.020 119.950 0.032 0.000 2.385 259 F HA 0.455 4.982 4.527 0.000 0.000 0.336 259 F C 1.074 176.903 175.800 0.048 0.000 1.100 259 F CA -1.224 56.804 58.000 0.047 0.000 1.116 259 F CB 0.512 39.546 39.000 0.057 0.000 1.166 259 F HN -0.017 nan 8.300 nan 0.000 0.511 260 T N -1.836 112.879 114.554 0.267 0.000 2.766 260 T HA 0.092 4.442 4.350 0.000 0.000 0.295 260 T C 0.808 175.621 174.700 0.187 0.000 1.024 260 T CA -0.709 61.496 62.100 0.175 0.000 1.018 260 T CB 0.746 69.706 68.868 0.154 0.000 1.002 260 T HN 0.498 nan 8.240 nan 0.000 0.532 261 D N -0.057 120.441 120.400 0.162 0.000 2.178 261 D HA -0.076 4.564 4.640 0.000 0.000 0.201 261 D C 1.934 178.442 176.300 0.347 0.000 0.980 261 D CA 0.653 54.779 54.000 0.209 0.000 0.842 261 D CB -0.275 40.586 40.800 0.101 0.000 0.948 261 D HN 0.420 nan 8.370 nan 0.000 0.472 262 L N 1.372 122.800 121.223 0.342 0.000 2.046 262 L HA -0.166 4.174 4.340 0.000 0.000 0.208 262 L C 1.912 178.789 176.870 0.013 0.000 1.077 262 L CA 1.750 56.678 54.840 0.146 0.000 0.747 262 L CB -0.299 41.817 42.059 0.096 0.000 0.896 262 L HN -0.064 nan 8.230 nan 0.000 0.432 263 E N -0.579 119.664 120.200 0.070 0.000 2.107 263 E HA -0.176 4.174 4.350 0.000 0.000 0.191 263 E C 2.267 178.831 176.600 -0.059 0.000 0.982 263 E CA 1.382 57.792 56.400 0.017 0.000 0.809 263 E CB -0.155 29.595 29.700 0.083 0.000 0.756 263 E HN 0.555 nan 8.360 nan 0.000 0.459 264 I N 0.791 121.359 120.570 -0.004 0.000 2.252 264 I HA -0.244 3.927 4.170 0.000 0.000 0.245 264 I C 2.406 178.509 176.117 -0.024 0.000 1.102 264 I CA 0.519 61.806 61.300 -0.022 0.000 1.385 264 I CB -0.090 37.942 38.000 0.052 0.000 1.064 264 I HN 0.132 nan 8.210 nan 0.000 0.414 265 L N 1.190 122.396 121.223 -0.028 0.000 2.012 265 L HA -0.188 4.152 4.340 0.000 0.000 0.210 265 L C 2.556 179.447 176.870 0.035 0.000 1.073 265 L CA 2.259 57.058 54.840 -0.067 0.000 0.748 265 L CB -0.752 41.156 42.059 -0.252 0.000 0.891 265 L HN 0.193 nan 8.230 nan 0.000 0.431 266 A N -0.519 122.284 122.820 -0.029 0.000 1.933 266 A HA -0.106 4.214 4.320 0.000 0.000 0.218 266 A C 2.447 180.120 177.584 0.147 0.000 1.175 266 A CA 1.888 53.957 52.037 0.053 0.000 0.628 266 A CB -1.203 17.794 19.000 -0.005 0.000 0.814 266 A HN 0.619 nan 8.150 nan 0.000 0.444 267 A N -0.057 122.796 122.820 0.056 0.000 1.877 267 A HA -0.076 4.244 4.320 0.000 0.000 0.216 267 A C 2.125 179.764 177.584 0.092 0.000 1.186 267 A CA 1.594 53.651 52.037 0.033 0.000 0.620 267 A CB -0.596 18.361 19.000 -0.071 0.000 0.822 267 A HN 0.490 nan 8.150 nan 0.000 0.443 268 I N -2.071 118.581 120.570 0.137 0.000 2.252 268 I HA -0.178 3.992 4.170 0.000 0.000 0.245 268 I C 2.318 178.616 176.117 0.301 0.000 1.102 268 I CA 1.338 62.760 61.300 0.203 0.000 1.385 268 I CB -0.344 37.786 38.000 0.216 0.000 1.064 268 I HN 0.411 nan 8.210 nan 0.000 0.414 269 F N 1.921 122.011 119.950 0.235 0.000 2.126 269 F HA -0.271 4.256 4.527 0.000 0.000 0.299 269 F C 2.436 178.329 175.800 0.154 0.000 1.096 269 F CA 1.430 59.571 58.000 0.235 0.000 1.255 269 F CB -0.320 38.834 39.000 0.258 0.000 0.997 269 F HN 0.016 nan 8.300 nan 0.000 0.479 270 A N 0.332 123.263 122.820 0.185 0.000 1.902 270 A HA -0.041 4.279 4.320 0.000 0.000 0.217 270 A C 2.441 180.044 177.584 0.032 0.000 1.181 270 A CA 1.697 53.782 52.037 0.081 0.000 0.623 270 A CB -1.568 17.516 19.000 0.141 0.000 0.818 270 A HN 0.501 nan 8.150 nan 0.000 0.443 271 A N -0.019 122.817 122.820 0.026 0.000 1.908 271 A HA 0.082 4.402 4.320 0.000 0.000 0.218 271 A C 2.505 180.143 177.584 0.090 0.000 1.181 271 A CA 2.319 54.345 52.037 -0.018 0.000 0.627 271 A CB -1.037 17.946 19.000 -0.028 0.000 0.818 271 A HN 1.095 nan 8.150 nan 0.000 0.445 272 A N 0.207 123.038 122.820 0.017 0.000 1.930 272 A HA -0.018 4.302 4.320 0.000 0.000 0.217 272 A C 2.059 179.649 177.584 0.010 0.000 1.175 272 A CA 1.545 53.572 52.037 -0.018 0.000 0.627 272 A CB -0.651 18.322 19.000 -0.045 0.000 0.815 272 A HN 1.068 nan 8.150 nan 0.000 0.443 273 I N -3.488 117.012 120.570 -0.116 0.000 3.860 273 I HA 0.050 4.220 4.170 0.000 0.000 0.319 273 I C 1.975 178.053 176.117 -0.065 0.000 1.279 273 I CA 0.775 61.995 61.300 -0.133 0.000 1.220 273 I CB -0.556 37.221 38.000 -0.372 0.000 1.027 273 I HN 0.477 nan 8.210 nan 0.000 0.428 274 H N 0.941 119.980 119.070 -0.052 0.000 2.518 274 H HA -0.167 4.389 4.556 0.000 0.000 0.294 274 H C 0.114 175.341 175.328 -0.168 0.000 1.083 274 H CA 1.723 57.758 56.048 -0.023 0.000 1.264 274 H CB -0.219 29.553 29.762 0.016 0.000 1.370 274 H HN 0.418 nan 8.280 nan 0.000 0.560 275 D N 0.764 120.651 120.400 -0.856 0.000 2.582 275 D HA 0.118 4.758 4.640 0.000 0.000 0.246 275 D C -0.075 175.588 176.300 -1.061 0.000 1.334 275 D CA -0.288 53.008 54.000 -1.173 0.000 0.805 275 D CB 0.774 41.308 40.800 -0.443 0.000 1.087 275 D HN 0.127 nan 8.370 nan 0.000 0.499 276 V N 1.397 120.701 119.914 -1.017 0.000 2.788 276 V HA -0.025 4.095 4.120 0.000 0.000 0.307 276 V C 0.721 176.560 176.094 -0.425 0.000 1.069 276 V CA 0.795 62.359 62.300 -1.228 0.000 1.173 276 V CB 0.773 32.131 31.823 -0.776 0.000 0.925 276 V HN 0.388 nan 8.190 nan 0.000 0.492 277 D N 2.781 122.958 120.400 -0.373 0.000 2.837 277 D HA -0.228 4.412 4.640 0.000 0.000 0.230 277 D C 0.091 176.317 176.300 -0.122 0.000 1.152 277 D CA 1.284 55.245 54.000 -0.065 0.000 0.736 277 D CB -1.447 39.460 40.800 0.179 0.000 1.084 277 D HN 0.874 nan 8.370 nan 0.000 0.429 278 H N -0.062 118.844 119.070 -0.275 0.000 2.848 278 H HA 0.188 4.745 4.556 0.000 0.000 0.317 278 H C -1.583 173.527 175.328 -0.363 0.000 1.046 278 H CA -0.572 55.407 56.048 -0.116 0.000 1.470 278 H CB 1.373 31.101 29.762 -0.056 0.000 1.483 278 H HN 0.131 nan 8.280 nan 0.000 0.548 279 P HA 0.119 nan 4.420 nan 0.000 0.255 279 P C 0.575 177.977 177.300 0.169 0.000 1.248 279 P CA 0.988 64.121 63.100 0.056 0.000 0.807 279 P CB 0.617 32.340 31.700 0.038 0.000 1.150 280 G N -0.111 108.897 108.800 0.346 0.000 2.141 280 G HA2 -0.155 3.805 3.960 0.000 0.000 0.242 280 G HA3 -0.155 3.805 3.960 0.000 0.000 0.242 280 G C 0.001 174.964 174.900 0.105 0.000 0.982 280 G CA 0.076 45.331 45.100 0.259 0.000 0.662 280 G HN 0.565 nan 8.290 nan 0.000 0.527 281 V N -2.118 117.819 119.914 0.038 0.000 3.040 281 V HA 0.963 5.083 4.120 0.000 0.000 0.312 281 V C 0.489 176.557 176.094 -0.042 0.000 1.115 281 V CA -0.087 62.121 62.300 -0.154 0.000 0.998 281 V CB 1.577 33.096 31.823 -0.508 0.000 1.042 281 V HN 1.404 nan 8.190 nan 0.000 0.433 282 S N 1.510 117.181 115.700 -0.048 0.000 2.645 282 S HA 0.329 4.799 4.470 0.000 0.000 0.266 282 S C 0.761 175.382 174.600 0.035 0.000 1.258 282 S CA -0.174 58.021 58.200 -0.008 0.000 0.990 282 S CB 0.670 63.836 63.200 -0.058 0.000 0.967 282 S HN 0.809 nan 8.310 nan 0.000 0.556 283 N N 0.731 119.438 118.700 0.012 0.000 2.069 283 N HA -0.148 4.593 4.740 0.000 0.000 0.191 283 N C 1.726 177.257 175.510 0.034 0.000 1.031 283 N CA 1.546 54.601 53.050 0.009 0.000 0.852 283 N CB -0.799 37.690 38.487 0.004 0.000 1.018 283 N HN 0.713 nan 8.380 nan 0.000 0.423 284 Q N 0.181 120.004 119.800 0.040 0.000 2.084 284 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 284 Q C 1.860 177.889 176.000 0.049 0.000 0.978 284 Q CA 1.105 56.927 55.803 0.032 0.000 0.844 284 Q CB -0.656 28.095 28.738 0.023 0.000 0.898 284 Q HN 0.401 nan 8.270 nan 0.000 0.426 285 F N -0.120 119.799 119.950 -0.053 0.000 2.095 285 F HA -0.187 4.340 4.527 0.000 0.000 0.298 285 F C 1.582 177.358 175.800 -0.040 0.000 1.104 285 F CA 1.396 59.368 58.000 -0.046 0.000 1.232 285 F CB -0.172 38.797 39.000 -0.051 0.000 0.987 285 F HN 0.099 nan 8.300 nan 0.000 0.475 286 L N -0.188 121.126 121.223 0.151 0.000 2.083 286 L HA -0.224 4.116 4.340 0.000 0.000 0.209 286 L C 2.431 179.262 176.870 -0.064 0.000 1.083 286 L CA 1.296 56.159 54.840 0.039 0.000 0.752 286 L CB -0.645 41.447 42.059 0.054 0.000 0.899 286 L HN 0.197 nan 8.230 nan 0.000 0.433 287 I N -0.118 120.423 120.570 -0.048 0.000 2.202 287 I HA -0.247 3.923 4.170 0.000 0.000 0.242 287 I C 2.031 178.087 176.117 -0.101 0.000 1.091 287 I CA 1.056 62.322 61.300 -0.057 0.000 1.368 287 I CB -0.366 37.617 38.000 -0.029 0.000 1.058 287 I HN 0.323 nan 8.210 nan 0.000 0.410 288 N N 0.329 118.943 118.700 -0.144 0.000 2.396 288 N HA -0.102 4.638 4.740 0.000 0.000 0.180 288 N C 1.643 177.012 175.510 -0.234 0.000 1.028 288 N CA 1.724 54.672 53.050 -0.169 0.000 0.893 288 N CB -0.445 37.943 38.487 -0.165 0.000 0.967 288 N HN 0.452 nan 8.380 nan 0.000 0.440 289 T N -2.080 112.269 114.554 -0.341 0.000 3.144 289 T HA 0.123 4.473 4.350 0.000 0.000 0.249 289 T C 0.255 174.846 174.700 -0.181 0.000 1.089 289 T CA -0.410 61.494 62.100 -0.326 0.000 0.989 289 T CB -0.088 68.462 68.868 -0.531 0.000 0.992 289 T HN 0.015 nan 8.240 nan 0.000 0.540 290 N N 2.061 120.679 118.700 -0.137 0.000 2.735 290 N HA -0.160 4.580 4.740 0.000 0.000 0.248 290 N C 0.124 175.590 175.510 -0.073 0.000 1.083 290 N CA 1.048 54.045 53.050 -0.087 0.000 0.703 290 N CB -1.923 36.520 38.487 -0.072 0.000 1.005 290 N HN 0.903 nan 8.380 nan 0.000 0.550 291 S N -0.751 114.905 115.700 -0.073 0.000 2.576 291 S HA 0.124 4.594 4.470 0.000 0.000 0.272 291 S C 1.404 175.975 174.600 -0.048 0.000 1.352 291 S CA -0.388 57.784 58.200 -0.046 0.000 1.021 291 S CB 1.562 64.748 63.200 -0.023 0.000 0.887 291 S HN 0.128 nan 8.310 nan 0.000 0.542 292 E N 0.770 120.942 120.200 -0.048 0.000 2.118 292 E HA -0.111 4.239 4.350 0.000 0.000 0.195 292 E C 1.867 178.418 176.600 -0.082 0.000 0.992 292 E CA 1.003 57.367 56.400 -0.061 0.000 0.804 292 E CB -0.372 29.295 29.700 -0.055 0.000 0.741 292 E HN 0.680 nan 8.360 nan 0.000 0.458 293 L N 0.248 121.425 121.223 -0.078 0.000 2.046 293 L HA -0.163 4.177 4.340 0.000 0.000 0.208 293 L C 2.493 179.367 176.870 0.008 0.000 1.077 293 L CA 1.135 55.939 54.840 -0.061 0.000 0.747 293 L CB -0.460 41.543 42.059 -0.094 0.000 0.896 293 L HN 0.080 nan 8.230 nan 0.000 0.432 294 A N -0.367 122.450 122.820 -0.005 0.000 1.933 294 A HA -0.161 4.159 4.320 0.000 0.000 0.218 294 A C 2.176 179.755 177.584 -0.009 0.000 1.175 294 A CA 1.138 53.183 52.037 0.012 0.000 0.628 294 A CB -0.478 18.515 19.000 -0.012 0.000 0.814 294 A HN 0.348 nan 8.150 nan 0.000 0.444 295 L N -1.242 119.954 121.223 -0.046 0.000 2.156 295 L HA -0.143 4.197 4.340 0.000 0.000 0.208 295 L C 2.734 179.544 176.870 -0.099 0.000 1.095 295 L CA 1.923 56.728 54.840 -0.060 0.000 0.770 295 L CB -0.566 41.456 42.059 -0.063 0.000 0.914 295 L HN 0.702 nan 8.230 nan 0.000 0.439 296 M N -0.903 118.594 119.600 -0.171 0.000 2.132 296 M HA -0.221 4.259 4.480 0.000 0.000 0.263 296 M C 1.360 177.401 176.300 -0.432 0.000 1.065 296 M CA 1.925 57.020 55.300 -0.342 0.000 1.122 296 M CB -0.156 32.148 32.600 -0.493 0.000 1.365 296 M HN 0.024 nan 8.290 nan 0.000 0.411 297 Y N 1.272 121.559 120.300 -0.022 0.000 2.493 297 Y HA 0.305 4.855 4.550 0.000 0.000 0.275 297 Y C 0.285 176.175 175.900 -0.016 0.000 1.183 297 Y CA -0.591 57.499 58.100 -0.016 0.000 1.258 297 Y CB -0.551 37.897 38.460 -0.020 0.000 1.108 297 Y HN 0.411 nan 8.280 nan 0.000 0.521 298 N N 1.154 119.894 118.700 0.067 0.000 2.721 298 N HA -0.259 4.481 4.740 0.000 0.000 0.249 298 N C -0.535 175.004 175.510 0.048 0.000 1.072 298 N CA 1.409 54.484 53.050 0.042 0.000 0.710 298 N CB -1.052 37.457 38.487 0.037 0.000 0.993 298 N HN 0.492 nan 8.380 nan 0.000 0.547 299 D N -2.143 118.289 120.400 0.054 0.000 2.978 299 D HA -0.215 4.425 4.640 0.000 0.000 0.205 299 D C 0.178 176.500 176.300 0.036 0.000 1.093 299 D CA 1.864 55.886 54.000 0.035 0.000 1.006 299 D CB -0.839 39.970 40.800 0.014 0.000 1.116 299 D HN 0.720 nan 8.370 nan 0.000 0.419 300 E N 0.351 120.582 120.200 0.052 0.000 2.134 300 E HA 0.495 4.845 4.350 0.000 0.000 0.278 300 E C -0.318 176.282 176.600 0.000 0.000 0.959 300 E CA -0.373 56.045 56.400 0.029 0.000 0.783 300 E CB 0.810 30.530 29.700 0.033 0.000 1.095 300 E HN 0.047 nan 8.360 nan 0.000 0.399 301 S N 2.760 118.450 115.700 -0.016 0.000 3.378 301 S HA -0.172 4.298 4.470 0.000 0.000 0.365 301 S C 1.250 175.772 174.600 -0.129 0.000 0.951 301 S CA 0.447 58.616 58.200 -0.051 0.000 1.274 301 S CB -1.533 61.639 63.200 -0.048 0.000 0.915 301 S HN 0.485 nan 8.310 nan 0.000 0.513 302 V N 0.937 120.799 119.914 -0.086 0.000 2.231 302 V HA -0.273 3.847 4.120 0.000 0.000 0.248 302 V C 2.269 178.221 176.094 -0.236 0.000 1.054 302 V CA 2.547 64.790 62.300 -0.095 0.000 1.015 302 V CB -0.500 31.322 31.823 -0.003 0.000 0.638 302 V HN 0.711 nan 8.190 nan 0.000 0.444 303 L N -0.650 120.430 121.223 -0.238 0.000 2.056 303 L HA -0.181 4.159 4.340 0.000 0.000 0.207 303 L C 2.634 179.108 176.870 -0.660 0.000 1.078 303 L CA 1.501 56.071 54.840 -0.450 0.000 0.749 303 L CB -0.596 41.233 42.059 -0.383 0.000 0.901 303 L HN 0.337 nan 8.230 nan 0.000 0.433 304 E N 0.076 120.102 120.200 -0.290 0.000 2.058 304 E HA -0.192 4.158 4.350 0.000 0.000 0.194 304 E C 2.001 178.498 176.600 -0.172 0.000 0.997 304 E CA 1.044 57.393 56.400 -0.085 0.000 0.801 304 E CB -0.241 29.473 29.700 0.023 0.000 0.746 304 E HN 0.345 nan 8.360 nan 0.000 0.450 305 N N -0.119 118.375 118.700 -0.343 0.000 2.120 305 N HA -0.187 4.553 4.740 0.000 0.000 0.188 305 N C 1.839 177.081 175.510 -0.447 0.000 1.024 305 N CA 1.315 54.074 53.050 -0.485 0.000 0.852 305 N CB -0.267 37.599 38.487 -1.036 0.000 1.003 305 N HN 0.278 nan 8.380 nan 0.000 0.424 306 H N 0.770 119.481 119.070 -0.598 0.000 2.353 306 H HA -0.056 4.500 4.556 0.000 0.000 0.300 306 H C 1.842 177.085 175.328 -0.141 0.000 1.090 306 H CA 1.760 57.650 56.048 -0.263 0.000 1.327 306 H CB -0.111 29.526 29.762 -0.209 0.000 1.383 306 H HN 0.283 nan 8.280 nan 0.000 0.508 307 H N 0.097 119.062 119.070 -0.175 0.000 2.319 307 H HA -0.116 4.440 4.556 0.000 0.000 0.299 307 H C 2.630 177.884 175.328 -0.125 0.000 1.092 307 H CA 1.500 57.422 56.048 -0.209 0.000 1.302 307 H CB -0.601 29.093 29.762 -0.114 0.000 1.373 307 H HN 0.360 nan 8.280 nan 0.000 0.497 308 L N 0.152 121.432 121.223 0.095 0.000 2.046 308 L HA -0.165 4.175 4.340 0.000 0.000 0.208 308 L C 2.866 179.884 176.870 0.247 0.000 1.077 308 L CA 1.032 56.001 54.840 0.215 0.000 0.747 308 L CB -0.519 41.659 42.059 0.199 0.000 0.896 308 L HN 0.237 nan 8.230 nan 0.000 0.432 309 A N -0.437 122.444 122.820 0.102 0.000 1.877 309 A HA -0.158 4.162 4.320 0.000 0.000 0.216 309 A C 2.313 179.940 177.584 0.071 0.000 1.186 309 A CA 1.930 54.039 52.037 0.121 0.000 0.620 309 A CB -0.834 18.256 19.000 0.150 0.000 0.822 309 A HN 0.197 nan 8.150 nan 0.000 0.443 310 V N -0.110 119.750 119.914 -0.090 0.000 2.307 310 V HA -0.150 3.970 4.120 0.000 0.000 0.245 310 V C 2.855 178.898 176.094 -0.086 0.000 1.045 310 V CA 1.933 64.146 62.300 -0.145 0.000 1.024 310 V CB -1.564 30.082 31.823 -0.295 0.000 0.651 310 V HN 0.606 nan 8.190 nan 0.000 0.449 311 G N -0.710 108.060 108.800 -0.051 0.000 2.446 311 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 311 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 311 G C 1.482 176.440 174.900 0.096 0.000 1.168 311 G CA 0.947 46.032 45.100 -0.025 0.000 0.771 311 G HN 0.457 nan 8.290 nan 0.000 0.551 312 F N 0.665 120.734 119.950 0.199 0.000 2.325 312 F HA 0.180 4.707 4.527 0.000 0.000 0.299 312 F C 2.638 178.526 175.800 0.147 0.000 1.090 312 F CA 1.074 59.203 58.000 0.216 0.000 1.392 312 F CB 0.067 39.170 39.000 0.172 0.000 1.053 312 F HN 0.027 nan 8.300 nan 0.000 0.521 313 K N 0.300 120.839 120.400 0.231 0.000 2.057 313 K HA -0.091 4.229 4.320 0.000 0.000 0.206 313 K C 1.960 178.621 176.600 0.102 0.000 1.050 313 K CA 0.975 57.344 56.287 0.136 0.000 0.935 313 K CB -0.314 32.227 32.500 0.067 0.000 0.715 313 K HN 0.212 nan 8.250 nan 0.000 0.439 314 L N 0.672 121.933 121.223 0.063 0.000 2.191 314 L HA -0.167 4.174 4.340 0.000 0.000 0.212 314 L C 1.841 178.834 176.870 0.206 0.000 1.103 314 L CA 0.843 55.703 54.840 0.033 0.000 0.769 314 L CB -0.334 41.609 42.059 -0.193 0.000 0.908 314 L HN 0.214 nan 8.230 nan 0.000 0.438 315 L N -0.886 120.500 121.223 0.271 0.000 2.465 315 L HA -0.148 4.192 4.340 0.000 0.000 0.224 315 L C 2.530 179.471 176.870 0.119 0.000 1.145 315 L CA 0.155 55.089 54.840 0.157 0.000 0.834 315 L CB -0.351 41.752 42.059 0.073 0.000 0.944 315 L HN 0.283 nan 8.230 nan 0.000 0.451 316 Q N 0.442 120.318 119.800 0.127 0.000 2.050 316 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 316 Q C 0.955 177.005 176.000 0.084 0.000 0.980 316 Q CA 0.920 56.784 55.803 0.101 0.000 0.840 316 Q CB -0.339 28.455 28.738 0.093 0.000 0.898 316 Q HN 0.361 nan 8.270 nan 0.000 0.424 317 E N 1.125 121.376 120.200 0.085 0.000 2.384 317 E HA -0.055 4.295 4.350 0.000 0.000 0.266 317 E C 0.719 177.374 176.600 0.090 0.000 1.012 317 E CA 0.321 56.773 56.400 0.087 0.000 0.901 317 E CB 0.766 30.521 29.700 0.092 0.000 0.967 317 E HN 0.266 nan 8.360 nan 0.000 0.435 318 E N 3.480 123.727 120.200 0.080 0.000 2.085 318 E HA -0.282 4.068 4.350 0.000 0.000 0.194 318 E C 1.306 177.935 176.600 0.048 0.000 0.994 318 E CA 1.680 58.109 56.400 0.048 0.000 0.801 318 E CB -0.416 29.296 29.700 0.020 0.000 0.743 318 E HN 0.645 nan 8.360 nan 0.000 0.453 319 H N -1.055 118.034 119.070 0.031 0.000 2.557 319 H HA -0.016 4.540 4.556 0.000 0.000 0.287 319 H C 0.570 175.921 175.328 0.038 0.000 1.043 319 H CA 1.214 57.281 56.048 0.031 0.000 1.226 319 H CB 0.152 29.930 29.762 0.026 0.000 1.361 319 H HN 0.362 nan 8.280 nan 0.000 0.592 320 C N -0.319 119.070 119.300 0.149 0.000 3.642 320 C HA 0.066 4.526 4.460 0.000 0.000 0.305 320 C C 0.615 175.636 174.990 0.051 0.000 1.492 320 C CA -0.661 58.441 59.018 0.140 0.000 1.809 320 C CB 0.232 28.079 27.740 0.178 0.000 2.639 320 C HN 0.313 nan 8.230 nan 0.000 0.672 321 D N 2.131 122.531 120.400 0.000 0.000 2.416 321 D HA 0.114 4.754 4.640 0.000 0.000 0.240 321 D C 1.333 177.532 176.300 -0.169 0.000 1.250 321 D CA -0.035 53.913 54.000 -0.086 0.000 0.967 321 D CB -0.018 40.775 40.800 -0.011 0.000 1.059 321 D HN 0.607 nan 8.370 nan 0.000 0.512 322 I N -0.831 119.493 120.570 -0.409 0.000 2.830 322 I HA -0.045 4.125 4.170 0.000 0.000 0.263 322 I C 0.539 176.436 176.117 -0.367 0.000 1.230 322 I CA 0.619 61.666 61.300 -0.421 0.000 1.480 322 I CB -0.280 37.366 38.000 -0.589 0.000 1.095 322 I HN 0.030 nan 8.210 nan 0.000 0.455 323 F N 1.801 121.672 119.950 -0.133 0.000 2.641 323 F HA 0.324 4.851 4.527 0.000 0.000 0.302 323 F C 2.059 177.830 175.800 -0.049 0.000 1.098 323 F CA -0.514 57.412 58.000 -0.124 0.000 1.318 323 F CB -0.594 38.288 39.000 -0.198 0.000 1.035 323 F HN 0.113 nan 8.300 nan 0.000 0.551 324 M N -1.024 118.633 119.600 0.095 0.000 2.346 324 M HA -0.130 4.350 4.480 0.000 0.000 0.263 324 M C 0.729 177.080 176.300 0.084 0.000 1.064 324 M CA 1.870 57.216 55.300 0.076 0.000 1.083 324 M CB -0.349 32.275 32.600 0.040 0.000 1.399 324 M HN -0.105 nan 8.290 nan 0.000 0.435 325 N N 0.968 119.733 118.700 0.108 0.000 2.270 325 N HA 0.325 5.065 4.740 0.000 0.000 0.198 325 N C 0.006 175.600 175.510 0.140 0.000 1.117 325 N CA 0.142 53.259 53.050 0.111 0.000 0.845 325 N CB 0.258 38.811 38.487 0.110 0.000 0.980 325 N HN 0.408 nan 8.380 nan 0.000 0.486 326 L N 0.193 121.502 121.223 0.143 0.000 2.466 326 L HA 0.187 4.527 4.340 0.000 0.000 0.257 326 L C 1.340 178.255 176.870 0.075 0.000 1.189 326 L CA -0.017 54.897 54.840 0.123 0.000 0.813 326 L CB 0.272 42.345 42.059 0.023 0.000 1.118 326 L HN -0.089 nan 8.230 nan 0.000 0.471 327 T N -0.221 114.370 114.554 0.061 0.000 2.698 327 T HA 0.075 4.425 4.350 0.000 0.000 0.295 327 T C 1.088 175.797 174.700 0.014 0.000 1.007 327 T CA -0.193 61.929 62.100 0.036 0.000 0.980 327 T CB 0.799 69.687 68.868 0.033 0.000 1.036 327 T HN 0.533 nan 8.240 nan 0.000 0.526 328 K N 0.660 121.064 120.400 0.007 0.000 2.076 328 K HA 0.070 4.390 4.320 0.000 0.000 0.204 328 K C 2.175 178.763 176.600 -0.020 0.000 1.051 328 K CA 0.806 57.091 56.287 -0.003 0.000 0.949 328 K CB -0.115 32.385 32.500 -0.000 0.000 0.726 328 K HN 0.212 nan 8.250 nan 0.000 0.443 329 K N 1.480 121.868 120.400 -0.020 0.000 2.152 329 K HA -0.124 4.196 4.320 0.000 0.000 0.206 329 K C 2.042 178.614 176.600 -0.047 0.000 1.048 329 K CA 1.496 57.763 56.287 -0.033 0.000 0.933 329 K CB 0.002 32.487 32.500 -0.025 0.000 0.721 329 K HN 0.206 nan 8.250 nan 0.000 0.447 330 Q N -0.744 119.034 119.800 -0.038 0.000 2.020 330 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 330 Q C 2.264 178.189 176.000 -0.126 0.000 0.974 330 Q CA 1.274 57.041 55.803 -0.060 0.000 0.829 330 Q CB -0.115 28.612 28.738 -0.018 0.000 0.894 330 Q HN 0.188 nan 8.270 nan 0.000 0.433 331 R N 0.665 121.096 120.500 -0.115 0.000 2.091 331 R HA -0.221 4.119 4.340 0.000 0.000 0.238 331 R C 2.416 178.648 176.300 -0.113 0.000 1.136 331 R CA 1.870 57.885 56.100 -0.141 0.000 0.959 331 R CB -0.110 30.161 30.300 -0.048 0.000 0.856 331 R HN 0.324 nan 8.270 nan 0.000 0.437 332 Q N -0.459 119.291 119.800 -0.084 0.000 2.046 332 Q HA -0.131 4.210 4.340 0.000 0.000 0.200 332 Q C 1.478 177.418 176.000 -0.099 0.000 0.975 332 Q CA 1.964 57.718 55.803 -0.082 0.000 0.836 332 Q CB -0.002 28.696 28.738 -0.067 0.000 0.896 332 Q HN 0.210 nan 8.270 nan 0.000 0.428 333 T N 1.955 116.444 114.554 -0.109 0.000 2.833 333 T HA -0.136 4.214 4.350 0.000 0.000 0.269 333 T C 1.777 176.419 174.700 -0.097 0.000 1.054 333 T CA 1.223 63.249 62.100 -0.123 0.000 1.135 333 T CB -0.197 68.599 68.868 -0.120 0.000 0.869 333 T HN 0.320 nan 8.240 nan 0.000 0.466 334 L N 0.736 121.877 121.223 -0.138 0.000 2.005 334 L HA -0.010 4.330 4.340 0.000 0.000 0.207 334 L C 2.762 179.612 176.870 -0.034 0.000 1.072 334 L CA 1.498 56.237 54.840 -0.167 0.000 0.744 334 L CB -0.279 41.523 42.059 -0.427 0.000 0.895 334 L HN 0.065 nan 8.230 nan 0.000 0.433 335 R N 0.196 120.685 120.500 -0.017 0.000 2.103 335 R HA -0.284 4.056 4.340 0.000 0.000 0.242 335 R C 2.420 178.708 176.300 -0.019 0.000 1.142 335 R CA 2.269 58.376 56.100 0.011 0.000 0.960 335 R CB -0.329 29.854 30.300 -0.195 0.000 0.858 335 R HN 0.377 nan 8.270 nan 0.000 0.439 336 K N 0.236 120.617 120.400 -0.031 0.000 2.009 336 K HA -0.180 4.140 4.320 0.000 0.000 0.210 336 K C 2.171 178.824 176.600 0.088 0.000 1.049 336 K CA 2.049 58.340 56.287 0.006 0.000 0.929 336 K CB -0.131 32.359 32.500 -0.016 0.000 0.714 336 K HN 0.221 nan 8.250 nan 0.000 0.440 337 M N 0.479 120.147 119.600 0.114 0.000 2.086 337 M HA -0.174 4.306 4.480 0.000 0.000 0.261 337 M C 2.211 178.600 176.300 0.149 0.000 1.067 337 M CA 1.416 56.812 55.300 0.160 0.000 1.116 337 M CB -0.147 32.544 32.600 0.152 0.000 1.348 337 M HN 0.035 nan 8.290 nan 0.000 0.407 338 V N 0.641 120.673 119.914 0.196 0.000 2.295 338 V HA -0.274 3.846 4.120 0.000 0.000 0.246 338 V C 2.195 178.443 176.094 0.257 0.000 1.049 338 V CA 1.789 64.262 62.300 0.288 0.000 1.024 338 V CB -0.552 31.588 31.823 0.528 0.000 0.648 338 V HN 0.415 nan 8.190 nan 0.000 0.447 339 I N 0.375 121.072 120.570 0.212 0.000 2.163 339 I HA -0.277 3.893 4.170 0.000 0.000 0.243 339 I C 2.518 178.697 176.117 0.104 0.000 1.085 339 I CA 2.111 63.493 61.300 0.136 0.000 1.347 339 I CB -0.465 37.555 38.000 0.033 0.000 1.044 339 I HN 0.413 nan 8.210 nan 0.000 0.408 340 D N 0.826 121.283 120.400 0.094 0.000 2.117 340 D HA -0.212 4.428 4.640 0.000 0.000 0.197 340 D C 2.272 178.611 176.300 0.065 0.000 0.987 340 D CA 1.683 55.726 54.000 0.072 0.000 0.829 340 D CB -0.026 40.823 40.800 0.082 0.000 0.961 340 D HN 0.270 nan 8.370 nan 0.000 0.460 341 M N -0.303 119.347 119.600 0.082 0.000 2.132 341 M HA -0.126 4.354 4.480 0.000 0.000 0.263 341 M C 2.423 178.772 176.300 0.081 0.000 1.065 341 M CA 0.829 56.168 55.300 0.065 0.000 1.122 341 M CB 0.009 32.647 32.600 0.064 0.000 1.365 341 M HN -0.077 nan 8.290 nan 0.000 0.411 342 V N 0.591 120.578 119.914 0.122 0.000 2.453 342 V HA -0.211 3.909 4.120 0.000 0.000 0.247 342 V C 2.226 178.397 176.094 0.129 0.000 1.048 342 V CA 1.364 63.758 62.300 0.156 0.000 1.049 342 V CB -0.599 31.341 31.823 0.196 0.000 0.672 342 V HN 0.461 nan 8.190 nan 0.000 0.457 343 L N 0.321 121.595 121.223 0.086 0.000 2.191 343 L HA -0.114 4.226 4.340 0.000 0.000 0.212 343 L C 2.491 179.382 176.870 0.034 0.000 1.103 343 L CA 1.322 56.192 54.840 0.049 0.000 0.769 343 L CB -0.612 41.464 42.059 0.028 0.000 0.908 343 L HN 0.374 nan 8.230 nan 0.000 0.438 344 A N -0.402 122.433 122.820 0.025 0.000 2.206 344 A HA -0.089 4.231 4.320 0.000 0.000 0.211 344 A C 2.177 179.734 177.584 -0.046 0.000 1.158 344 A CA 1.304 53.323 52.037 -0.030 0.000 0.761 344 A CB -0.658 18.314 19.000 -0.047 0.000 0.801 344 A HN 0.490 nan 8.150 nan 0.000 0.473 345 T N -2.433 112.160 114.554 0.065 0.000 3.148 345 T HA 0.003 4.353 4.350 0.000 0.000 0.253 345 T C 0.475 175.276 174.700 0.168 0.000 1.134 345 T CA 0.372 62.566 62.100 0.156 0.000 1.051 345 T CB -0.385 68.650 68.868 0.278 0.000 0.959 345 T HN 0.300 nan 8.240 nan 0.000 0.525 346 D N 1.259 121.721 120.400 0.103 0.000 2.358 346 D HA 0.073 4.713 4.640 0.000 0.000 0.258 346 D C 1.173 177.531 176.300 0.097 0.000 1.223 346 D CA -0.392 53.668 54.000 0.100 0.000 0.886 346 D CB 0.750 41.583 40.800 0.055 0.000 1.120 346 D HN -0.046 nan 8.370 nan 0.000 0.482 347 M N 2.570 122.256 119.600 0.143 0.000 2.358 347 M HA -0.150 4.330 4.480 0.000 0.000 0.264 347 M C 1.978 178.372 176.300 0.156 0.000 1.064 347 M CA 0.777 56.181 55.300 0.174 0.000 1.093 347 M CB -1.145 31.561 32.600 0.177 0.000 1.401 347 M HN 0.532 nan 8.290 nan 0.000 0.440 348 S N -0.403 115.360 115.700 0.106 0.000 2.507 348 S HA -0.073 4.397 4.470 0.000 0.000 0.235 348 S C 1.535 176.178 174.600 0.073 0.000 0.988 348 S CA 0.678 58.930 58.200 0.086 0.000 0.944 348 S CB -0.138 63.097 63.200 0.058 0.000 0.762 348 S HN 0.330 nan 8.310 nan 0.000 0.526 349 K N 0.429 120.864 120.400 0.058 0.000 2.367 349 K HA 0.138 4.458 4.320 0.000 0.000 0.194 349 K C 1.538 178.140 176.600 0.003 0.000 1.027 349 K CA 0.619 56.913 56.287 0.012 0.000 1.075 349 K CB -0.530 31.953 32.500 -0.029 0.000 0.845 349 K HN 0.655 nan 8.250 nan 0.000 0.529 350 H N 1.743 120.801 119.070 -0.020 0.000 2.289 350 H HA -0.067 4.489 4.556 0.000 0.000 0.296 350 H C 1.772 177.137 175.328 0.062 0.000 1.091 350 H CA 1.964 58.030 56.048 0.032 0.000 1.274 350 H CB 0.145 30.016 29.762 0.182 0.000 1.364 350 H HN -0.115 nan 8.280 nan 0.000 0.490 351 M N 0.222 119.748 119.600 -0.124 0.000 2.213 351 M HA -0.109 4.371 4.480 0.000 0.000 0.263 351 M C 2.433 178.664 176.300 -0.116 0.000 1.062 351 M CA 1.709 56.916 55.300 -0.155 0.000 1.105 351 M CB -1.080 31.517 32.600 -0.005 0.000 1.385 351 M HN 0.579 nan 8.290 nan 0.000 0.417 352 S N -0.890 114.765 115.700 -0.075 0.000 2.486 352 S HA 0.029 4.499 4.470 0.000 0.000 0.220 352 S C 1.856 176.417 174.600 -0.065 0.000 1.011 352 S CA 0.012 58.180 58.200 -0.053 0.000 0.921 352 S CB -0.397 62.786 63.200 -0.028 0.000 0.785 352 S HN 0.313 nan 8.310 nan 0.000 0.517 353 L N 0.816 121.985 121.223 -0.090 0.000 2.093 353 L HA 0.210 4.550 4.340 0.000 0.000 0.208 353 L C 2.253 179.087 176.870 -0.060 0.000 1.085 353 L CA 1.129 55.923 54.840 -0.077 0.000 0.755 353 L CB -0.556 41.433 42.059 -0.116 0.000 0.904 353 L HN 0.416 nan 8.230 nan 0.000 0.435 354 L N -0.995 120.161 121.223 -0.112 0.000 2.072 354 L HA 0.012 4.352 4.340 0.000 0.000 0.205 354 L C 2.455 179.289 176.870 -0.061 0.000 1.079 354 L CA 1.824 56.603 54.840 -0.101 0.000 0.752 354 L CB -0.760 41.168 42.059 -0.219 0.000 0.906 354 L HN 0.169 nan 8.230 nan 0.000 0.436 355 A N -0.784 121.999 122.820 -0.062 0.000 1.933 355 A HA -0.199 4.121 4.320 0.000 0.000 0.218 355 A C 1.922 179.490 177.584 -0.027 0.000 1.175 355 A CA 1.894 53.910 52.037 -0.036 0.000 0.628 355 A CB -0.735 18.248 19.000 -0.029 0.000 0.814 355 A HN 0.514 nan 8.150 nan 0.000 0.444 356 D N -0.734 119.648 120.400 -0.029 0.000 2.183 356 D HA -0.063 4.577 4.640 0.000 0.000 0.203 356 D C 1.740 178.030 176.300 -0.017 0.000 0.969 356 D CA 0.664 54.651 54.000 -0.022 0.000 0.842 356 D CB -0.253 40.534 40.800 -0.022 0.000 0.957 356 D HN 0.319 nan 8.370 nan 0.000 0.484 357 L N 1.081 122.297 121.223 -0.011 0.000 2.093 357 L HA -0.068 4.272 4.340 0.000 0.000 0.208 357 L C 1.755 178.615 176.870 -0.017 0.000 1.085 357 L CA 1.704 56.544 54.840 0.000 0.000 0.755 357 L CB -0.254 41.822 42.059 0.029 0.000 0.904 357 L HN -0.153 nan 8.230 nan 0.000 0.435 358 K N -1.534 118.855 120.400 -0.019 0.000 2.211 358 K HA -0.077 4.243 4.320 0.000 0.000 0.203 358 K C 1.780 178.365 176.600 -0.025 0.000 1.050 358 K CA 1.564 57.838 56.287 -0.022 0.000 0.945 358 K CB -0.102 32.388 32.500 -0.017 0.000 0.732 358 K HN 0.360 nan 8.250 nan 0.000 0.451 359 T N 1.232 115.772 114.554 -0.023 0.000 2.904 359 T HA -0.090 4.260 4.350 0.000 0.000 0.267 359 T C 1.674 176.357 174.700 -0.029 0.000 1.059 359 T CA 0.909 62.995 62.100 -0.023 0.000 1.137 359 T CB -0.013 68.844 68.868 -0.019 0.000 0.879 359 T HN 0.221 nan 8.240 nan 0.000 0.467 360 M N 0.900 120.480 119.600 -0.033 0.000 2.175 360 M HA -0.043 4.437 4.480 0.000 0.000 0.264 360 M C 1.985 178.251 176.300 -0.057 0.000 1.063 360 M CA 1.260 56.535 55.300 -0.042 0.000 1.119 360 M CB -0.213 32.363 32.600 -0.040 0.000 1.377 360 M HN 0.025 nan 8.290 nan 0.000 0.415 361 V N 0.729 120.607 119.914 -0.060 0.000 2.261 361 V HA -0.276 3.845 4.120 0.000 0.000 0.246 361 V C 2.040 178.101 176.094 -0.055 0.000 1.047 361 V CA 2.282 64.540 62.300 -0.071 0.000 1.015 361 V CB -0.933 30.850 31.823 -0.066 0.000 0.642 361 V HN 0.523 nan 8.190 nan 0.000 0.446 362 E N 0.282 120.457 120.200 -0.041 0.000 2.169 362 E HA -0.251 4.099 4.350 0.000 0.000 0.202 362 E C 1.633 178.212 176.600 -0.034 0.000 1.016 362 E CA 1.971 58.351 56.400 -0.033 0.000 0.817 362 E CB -0.186 29.499 29.700 -0.025 0.000 0.736 362 E HN 0.793 nan 8.360 nan 0.000 0.462 363 T N -1.636 112.895 114.554 -0.038 0.000 3.293 363 T HA 0.179 4.529 4.350 0.000 0.000 0.276 363 T C 0.007 174.680 174.700 -0.046 0.000 1.003 363 T CA -0.619 61.459 62.100 -0.037 0.000 0.916 363 T CB 0.155 69.004 68.868 -0.030 0.000 1.134 363 T HN -0.048 nan 8.240 nan 0.000 0.530 364 K N 1.979 122.346 120.400 -0.056 0.000 2.451 364 K HA 0.178 4.498 4.320 0.000 0.000 0.280 364 K C -0.684 175.879 176.600 -0.062 0.000 1.020 364 K CA 0.010 56.255 56.287 -0.069 0.000 1.008 364 K CB 0.416 32.864 32.500 -0.087 0.000 0.917 364 K HN 0.250 nan 8.250 nan 0.000 0.478 365 K N 3.305 123.666 120.400 -0.065 0.000 2.324 365 K HA 0.344 4.664 4.320 0.000 0.000 0.253 365 K C -1.139 175.420 176.600 -0.068 0.000 0.932 365 K CA -0.984 55.268 56.287 -0.058 0.000 0.799 365 K CB 2.176 34.646 32.500 -0.050 0.000 1.154 365 K HN 0.515 nan 8.250 nan 0.000 0.425 366 V N -0.650 119.226 119.914 -0.063 0.000 2.876 366 V HA 0.568 4.688 4.120 0.000 0.000 0.312 366 V C 0.136 176.197 176.094 -0.056 0.000 1.085 366 V CA -0.738 61.522 62.300 -0.067 0.000 0.945 366 V CB 1.541 33.322 31.823 -0.070 0.000 1.017 366 V HN 0.917 nan 8.190 nan 0.000 0.428 367 T N 1.533 116.053 114.554 -0.057 0.000 2.667 367 T HA 0.185 4.535 4.350 0.000 0.000 0.305 367 T C 1.380 176.055 174.700 -0.042 0.000 1.022 367 T CA 0.369 62.441 62.100 -0.047 0.000 0.995 367 T CB 0.420 69.259 68.868 -0.048 0.000 1.026 367 T HN 1.337 nan 8.240 nan 0.000 0.527 368 S N 0.329 116.007 115.700 -0.035 0.000 2.440 368 S HA -0.101 4.369 4.470 0.000 0.000 0.238 368 S C 1.849 176.430 174.600 -0.032 0.000 1.010 368 S CA 0.804 58.986 58.200 -0.031 0.000 0.972 368 S CB -0.708 62.476 63.200 -0.026 0.000 0.774 368 S HN 0.991 nan 8.310 nan 0.000 0.501 369 S N 0.591 116.270 115.700 -0.035 0.000 2.622 369 S HA 0.478 4.948 4.470 0.000 0.000 0.236 369 S C 1.220 175.796 174.600 -0.041 0.000 0.956 369 S CA 0.146 58.326 58.200 -0.035 0.000 0.971 369 S CB -0.575 62.605 63.200 -0.033 0.000 0.782 369 S HN 1.033 nan 8.310 nan 0.000 0.468 370 G N 0.263 109.035 108.800 -0.046 0.000 2.198 370 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 370 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 370 G C -0.082 174.778 174.900 -0.066 0.000 1.025 370 G CA 0.231 45.299 45.100 -0.054 0.000 0.769 370 G HN 0.776 nan 8.290 nan 0.000 0.507 371 V N 1.189 121.061 119.914 -0.069 0.000 2.417 371 V HA 0.496 4.616 4.120 0.000 0.000 0.291 371 V C 1.138 177.172 176.094 -0.099 0.000 1.024 371 V CA -0.918 61.331 62.300 -0.085 0.000 0.861 371 V CB 1.705 33.481 31.823 -0.079 0.000 0.985 371 V HN 0.369 nan 8.190 nan 0.000 0.436 372 L N 4.601 125.750 121.223 -0.125 0.000 2.529 372 L HA 0.111 4.451 4.340 0.000 0.000 0.287 372 L C -0.151 176.641 176.870 -0.130 0.000 1.241 372 L CA 0.297 55.056 54.840 -0.135 0.000 0.857 372 L CB 0.422 42.380 42.059 -0.169 0.000 1.113 372 L HN 0.498 nan 8.230 nan 0.000 0.504 373 L N 4.582 125.740 121.223 -0.109 0.000 2.280 373 L HA 0.413 4.753 4.340 0.000 0.000 0.287 373 L C -0.769 176.045 176.870 -0.093 0.000 1.023 373 L CA -0.047 54.737 54.840 -0.094 0.000 0.819 373 L CB 0.808 42.826 42.059 -0.069 0.000 1.212 373 L HN 0.423 nan 8.230 nan 0.000 0.420 374 L N 4.954 126.116 121.223 -0.101 0.000 2.324 374 L HA 0.313 4.653 4.340 0.000 0.000 0.274 374 L C 0.326 177.167 176.870 -0.048 0.000 1.012 374 L CA -0.728 54.063 54.840 -0.082 0.000 0.859 374 L CB 1.278 43.269 42.059 -0.113 0.000 1.224 374 L HN 0.605 nan 8.230 nan 0.000 0.429 375 D N 1.714 122.096 120.400 -0.031 0.000 2.157 375 D HA -0.135 4.505 4.640 0.000 0.000 0.197 375 D C 0.650 176.955 176.300 0.009 0.000 0.995 375 D CA 1.810 55.802 54.000 -0.013 0.000 0.860 375 D CB 0.217 41.011 40.800 -0.010 0.000 1.016 375 D HN 0.447 nan 8.370 nan 0.000 0.452 376 N N -2.371 116.344 118.700 0.025 0.000 2.701 376 N HA 0.082 4.823 4.740 0.000 0.000 0.290 376 N C 0.386 175.953 175.510 0.095 0.000 1.338 376 N CA -0.677 52.414 53.050 0.069 0.000 0.799 376 N CB 0.582 39.117 38.487 0.080 0.000 1.491 376 N HN -0.070 nan 8.380 nan 0.000 0.540 377 Y N 0.616 120.935 120.300 0.032 0.000 2.133 377 Y HA -0.316 4.234 4.550 0.000 0.000 0.279 377 Y C 1.729 177.658 175.900 0.049 0.000 1.209 377 Y CA 2.790 60.918 58.100 0.047 0.000 1.152 377 Y CB -0.950 37.531 38.460 0.035 0.000 0.961 377 Y HN 0.580 nan 8.280 nan 0.000 0.512 378 T N 0.355 114.854 114.554 -0.092 0.000 2.699 378 T HA -0.220 4.130 4.350 0.000 0.000 0.268 378 T C 1.460 176.063 174.700 -0.162 0.000 1.036 378 T CA 1.673 63.673 62.100 -0.166 0.000 1.147 378 T CB -0.375 68.478 68.868 -0.025 0.000 0.862 378 T HN 0.496 nan 8.240 nan 0.000 0.446 379 D N 0.713 121.062 120.400 -0.084 0.000 2.123 379 D HA -0.007 4.634 4.640 0.000 0.000 0.200 379 D C 2.440 178.722 176.300 -0.030 0.000 0.976 379 D CA 0.835 54.804 54.000 -0.051 0.000 0.831 379 D CB -0.147 40.633 40.800 -0.032 0.000 0.974 379 D HN 0.347 nan 8.370 nan 0.000 0.469 380 R N 0.102 120.593 120.500 -0.015 0.000 2.092 380 R HA -0.050 4.290 4.340 0.000 0.000 0.231 380 R C 2.263 178.608 176.300 0.076 0.000 1.119 380 R CA 0.439 56.622 56.100 0.138 0.000 0.970 380 R CB -0.191 30.245 30.300 0.226 0.000 0.864 380 R HN 0.106 nan 8.270 nan 0.000 0.440 381 I N 1.218 121.669 120.570 -0.199 0.000 2.546 381 I HA -0.199 3.971 4.170 0.000 0.000 0.255 381 I C 2.308 178.361 176.117 -0.106 0.000 1.163 381 I CA 1.344 62.507 61.300 -0.227 0.000 1.457 381 I CB -0.193 37.477 38.000 -0.550 0.000 1.092 381 I HN 0.135 nan 8.210 nan 0.000 0.434 382 Q N -0.319 119.427 119.800 -0.090 0.000 2.079 382 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 382 Q C 2.130 178.160 176.000 0.051 0.000 0.974 382 Q CA 1.998 57.786 55.803 -0.026 0.000 0.840 382 Q CB 0.043 28.763 28.738 -0.030 0.000 0.898 382 Q HN 0.414 nan 8.270 nan 0.000 0.430 383 V N 0.858 120.835 119.914 0.106 0.000 2.548 383 V HA -0.231 3.889 4.120 0.000 0.000 0.249 383 V C 2.179 178.420 176.094 0.245 0.000 1.055 383 V CA 1.223 63.661 62.300 0.230 0.000 1.065 383 V CB -0.365 31.633 31.823 0.291 0.000 0.681 383 V HN 0.367 nan 8.190 nan 0.000 0.462 384 L N -0.568 120.720 121.223 0.108 0.000 2.072 384 L HA -0.094 4.246 4.340 0.000 0.000 0.205 384 L C 2.803 179.667 176.870 -0.010 0.000 1.079 384 L CA 1.437 56.263 54.840 -0.023 0.000 0.752 384 L CB -0.605 41.372 42.059 -0.138 0.000 0.906 384 L HN 0.225 nan 8.230 nan 0.000 0.436 385 R N 0.083 120.585 120.500 0.005 0.000 2.083 385 R HA -0.158 4.182 4.340 0.000 0.000 0.237 385 R C 2.029 178.340 176.300 0.018 0.000 1.137 385 R CA 1.534 57.636 56.100 0.004 0.000 0.951 385 R CB -0.676 29.621 30.300 -0.005 0.000 0.851 385 R HN 0.451 nan 8.270 nan 0.000 0.434 386 N N 0.885 119.616 118.700 0.051 0.000 2.223 386 N HA -0.162 4.579 4.740 0.000 0.000 0.185 386 N C 1.827 177.251 175.510 -0.145 0.000 1.016 386 N CA 1.120 54.206 53.050 0.061 0.000 0.863 386 N CB -0.083 38.508 38.487 0.174 0.000 0.983 386 N HN 0.275 nan 8.380 nan 0.000 0.429 387 M N 0.689 120.187 119.600 -0.169 0.000 2.175 387 M HA -0.099 4.381 4.480 0.000 0.000 0.264 387 M C 1.609 177.720 176.300 -0.315 0.000 1.063 387 M CA 1.283 56.309 55.300 -0.457 0.000 1.119 387 M CB 0.156 32.667 32.600 -0.147 0.000 1.377 387 M HN -0.157 nan 8.290 nan 0.000 0.415 388 V N -0.217 119.607 119.914 -0.150 0.000 2.591 388 V HA -0.220 3.900 4.120 0.000 0.000 0.249 388 V C 2.305 178.344 176.094 -0.092 0.000 1.053 388 V CA 1.959 64.186 62.300 -0.122 0.000 1.068 388 V CB -1.152 30.620 31.823 -0.085 0.000 0.689 388 V HN 0.599 nan 8.190 nan 0.000 0.462 389 H N -0.122 118.848 119.070 -0.167 0.000 2.357 389 H HA -0.152 4.404 4.556 0.000 0.000 0.301 389 H C 2.236 177.464 175.328 -0.166 0.000 1.082 389 H CA 2.161 58.142 56.048 -0.113 0.000 1.342 389 H CB -0.598 29.126 29.762 -0.064 0.000 1.389 389 H HN 0.396 nan 8.280 nan 0.000 0.511 390 C N 0.584 119.611 119.300 -0.455 0.000 2.429 390 C HA -0.009 4.451 4.460 0.000 0.000 0.277 390 C C 3.112 178.032 174.990 -0.118 0.000 1.262 390 C CA 1.006 59.629 59.018 -0.658 0.000 1.733 390 C CB -1.344 25.544 27.740 -1.419 0.000 2.010 390 C HN 0.770 nan 8.230 nan 0.000 0.483 391 A N 0.390 123.146 122.820 -0.106 0.000 1.902 391 A HA -0.228 4.092 4.320 0.000 0.000 0.217 391 A C 1.914 179.493 177.584 -0.008 0.000 1.181 391 A CA 2.205 54.260 52.037 0.030 0.000 0.623 391 A CB -0.703 18.270 19.000 -0.044 0.000 0.818 391 A HN 0.525 nan 8.150 nan 0.000 0.443 392 D N -0.306 120.065 120.400 -0.049 0.000 2.182 392 D HA -0.079 4.561 4.640 0.000 0.000 0.201 392 D C 1.121 177.491 176.300 0.116 0.000 0.986 392 D CA 0.949 54.983 54.000 0.057 0.000 0.847 392 D CB -0.116 40.743 40.800 0.098 0.000 0.942 392 D HN 0.397 nan 8.370 nan 0.000 0.467 393 L N 0.238 121.492 121.223 0.051 0.000 2.912 393 L HA 0.161 4.501 4.340 0.000 0.000 0.240 393 L C 1.485 178.500 176.870 0.241 0.000 1.262 393 L CA -0.082 54.821 54.840 0.105 0.000 1.058 393 L CB 0.305 42.325 42.059 -0.064 0.000 1.383 393 L HN -0.035 nan 8.230 nan 0.000 0.512 394 S N -2.970 112.850 115.700 0.200 0.000 2.548 394 S HA -0.010 4.460 4.470 0.000 0.000 0.215 394 S C 1.260 175.816 174.600 -0.073 0.000 0.976 394 S CA 0.018 58.326 58.200 0.179 0.000 0.908 394 S CB -0.291 63.056 63.200 0.246 0.000 0.781 394 S HN 0.512 nan 8.310 nan 0.000 0.519 395 N N 2.993 121.627 118.700 -0.109 0.000 2.061 395 N HA -0.076 4.664 4.740 0.000 0.000 0.193 395 N C -1.333 174.036 175.510 -0.237 0.000 1.030 395 N CA 1.638 54.610 53.050 -0.130 0.000 0.856 395 N CB -0.939 37.544 38.487 -0.006 0.000 1.023 395 N HN 0.436 nan 8.380 nan 0.000 0.424 396 P HA -0.053 nan 4.420 nan 0.000 0.234 396 P C 0.927 177.891 177.300 -0.559 0.000 1.167 396 P CA 1.116 63.537 63.100 -1.131 0.000 0.763 396 P CB -0.044 31.198 31.700 -0.764 0.000 0.835 397 T N -5.035 109.314 114.554 -0.342 0.000 3.081 397 T HA 0.123 4.473 4.350 0.000 0.000 0.250 397 T C 0.895 175.634 174.700 0.063 0.000 1.100 397 T CA 0.013 61.983 62.100 -0.216 0.000 1.038 397 T CB -0.225 68.394 68.868 -0.415 0.000 0.962 397 T HN -0.116 nan 8.240 nan 0.000 0.516 398 K N 2.766 123.162 120.400 -0.006 0.000 2.098 398 K HA 0.396 4.716 4.320 0.000 0.000 0.244 398 K C 0.700 177.340 176.600 0.067 0.000 1.014 398 K CA -0.216 56.077 56.287 0.011 0.000 0.917 398 K CB 0.838 33.321 32.500 -0.028 0.000 1.072 398 K HN 0.465 nan 8.250 nan 0.000 0.477 399 S N 0.343 116.081 115.700 0.064 0.000 2.554 399 S HA -0.091 4.379 4.470 0.000 0.000 0.290 399 S C 1.375 176.006 174.600 0.051 0.000 1.309 399 S CA -0.456 57.771 58.200 0.045 0.000 1.047 399 S CB 0.236 63.447 63.200 0.018 0.000 0.828 399 S HN 0.551 nan 8.310 nan 0.000 0.509 400 L N 2.096 123.313 121.223 -0.009 0.000 2.021 400 L HA -0.160 4.180 4.340 0.000 0.000 0.215 400 L C 2.604 179.381 176.870 -0.155 0.000 1.074 400 L CA 2.601 57.385 54.840 -0.094 0.000 0.760 400 L CB -1.290 40.571 42.059 -0.330 0.000 0.889 400 L HN 1.039 nan 8.230 nan 0.000 0.433 401 E N -0.826 119.270 120.200 -0.172 0.000 2.097 401 E HA -0.259 4.091 4.350 0.000 0.000 0.196 401 E C 2.181 178.665 176.600 -0.193 0.000 1.000 401 E CA 1.859 58.139 56.400 -0.201 0.000 0.804 401 E CB -0.199 29.401 29.700 -0.167 0.000 0.740 401 E HN 0.628 nan 8.360 nan 0.000 0.454 402 L N -0.288 120.893 121.223 -0.071 0.000 2.068 402 L HA -0.144 4.196 4.340 0.000 0.000 0.204 402 L C 2.596 179.559 176.870 0.156 0.000 1.076 402 L CA 0.926 55.753 54.840 -0.021 0.000 0.753 402 L CB -0.706 41.471 42.059 0.196 0.000 0.910 402 L HN 0.259 nan 8.230 nan 0.000 0.439 403 Y N 1.840 122.224 120.300 0.141 0.000 2.114 403 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 403 Y C 2.684 178.703 175.900 0.198 0.000 1.165 403 Y CA 1.607 59.861 58.100 0.257 0.000 1.148 403 Y CB -0.521 38.054 38.460 0.193 0.000 0.972 403 Y HN 0.048 nan 8.280 nan 0.000 0.504 404 R N -0.205 120.284 120.500 -0.019 0.000 2.096 404 R HA -0.183 4.157 4.340 0.000 0.000 0.235 404 R C 2.326 178.565 176.300 -0.102 0.000 1.127 404 R CA 1.779 57.806 56.100 -0.120 0.000 0.968 404 R CB -0.367 29.783 30.300 -0.251 0.000 0.861 404 R HN 0.517 nan 8.270 nan 0.000 0.440 405 Q N -0.715 118.945 119.800 -0.233 0.000 2.119 405 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 405 Q C 1.745 177.658 176.000 -0.144 0.000 0.972 405 Q CA 1.394 56.967 55.803 -0.383 0.000 0.847 405 Q CB -0.097 28.054 28.738 -0.979 0.000 0.903 405 Q HN 0.479 nan 8.270 nan 0.000 0.433 406 W N 0.456 121.833 121.300 0.128 0.000 2.363 406 W HA -0.151 4.509 4.660 0.000 0.000 0.296 406 W C 2.409 179.000 176.519 0.120 0.000 1.212 406 W CA 0.972 58.456 57.345 0.233 0.000 1.260 406 W CB -0.181 29.473 29.460 0.323 0.000 1.131 406 W HN 0.076 nan 8.180 nan 0.000 0.530 407 T N 0.089 114.784 114.554 0.235 0.000 2.708 407 T HA -0.206 4.144 4.350 0.000 0.000 0.266 407 T C 1.118 175.781 174.700 -0.062 0.000 1.037 407 T CA 1.772 63.873 62.100 0.002 0.000 1.146 407 T CB -0.577 68.237 68.868 -0.089 0.000 0.865 407 T HN 0.020 nan 8.240 nan 0.000 0.435 408 D N 0.838 121.222 120.400 -0.025 0.000 2.149 408 D HA -0.095 4.545 4.640 0.000 0.000 0.194 408 D C 2.376 178.649 176.300 -0.046 0.000 1.001 408 D CA 1.132 55.103 54.000 -0.048 0.000 0.849 408 D CB -0.194 40.573 40.800 -0.055 0.000 0.939 408 D HN 0.346 nan 8.370 nan 0.000 0.449 409 R N -0.313 120.211 120.500 0.039 0.000 2.062 409 R HA -0.012 4.328 4.340 0.000 0.000 0.229 409 R C 2.391 178.712 176.300 0.035 0.000 1.128 409 R CA 0.359 56.525 56.100 0.108 0.000 0.960 409 R CB -0.329 30.133 30.300 0.269 0.000 0.855 409 R HN 0.133 nan 8.270 nan 0.000 0.432 410 I N 0.709 121.217 120.570 -0.104 0.000 2.361 410 I HA -0.245 3.925 4.170 0.000 0.000 0.251 410 I C 1.878 177.608 176.117 -0.644 0.000 1.133 410 I CA 1.415 62.354 61.300 -0.601 0.000 1.413 410 I CB 0.059 37.432 38.000 -1.045 0.000 1.073 410 I HN 0.102 nan 8.210 nan 0.000 0.424 411 M N -0.404 118.878 119.600 -0.529 0.000 2.156 411 M HA -0.158 4.322 4.480 0.000 0.000 0.264 411 M C 2.210 178.175 176.300 -0.558 0.000 1.067 411 M CA 1.380 56.249 55.300 -0.718 0.000 1.131 411 M CB -1.485 30.715 32.600 -0.666 0.000 1.368 411 M HN 0.326 nan 8.290 nan 0.000 0.416 412 E N 0.228 120.292 120.200 -0.226 0.000 2.085 412 E HA -0.255 4.095 4.350 0.000 0.000 0.194 412 E C 1.960 178.578 176.600 0.029 0.000 0.994 412 E CA 1.526 57.905 56.400 -0.035 0.000 0.801 412 E CB 0.056 29.765 29.700 0.015 0.000 0.743 412 E HN 0.585 nan 8.360 nan 0.000 0.453 413 E N -0.714 119.503 120.200 0.028 0.000 2.047 413 E HA -0.174 4.176 4.350 0.000 0.000 0.191 413 E C 1.882 178.615 176.600 0.222 0.000 0.987 413 E CA 0.912 57.395 56.400 0.138 0.000 0.799 413 E CB -0.086 29.727 29.700 0.188 0.000 0.752 413 E HN 0.178 nan 8.360 nan 0.000 0.449 414 F N 0.010 119.877 119.950 -0.138 0.000 2.134 414 F HA -0.134 4.393 4.527 0.000 0.000 0.299 414 F C 2.039 177.870 175.800 0.051 0.000 1.097 414 F CA 0.815 58.749 58.000 -0.110 0.000 1.264 414 F CB -0.637 38.222 39.000 -0.235 0.000 1.001 414 F HN 0.128 nan 8.300 nan 0.000 0.479 415 F N 0.288 120.317 119.950 0.132 0.000 2.234 415 F HA -0.151 4.377 4.527 0.000 0.000 0.299 415 F C 2.419 178.217 175.800 -0.004 0.000 1.087 415 F CA 0.759 58.776 58.000 0.029 0.000 1.340 415 F CB -1.397 37.604 39.000 0.002 0.000 1.031 415 F HN 0.095 nan 8.300 nan 0.000 0.500 416 Q N -0.064 119.847 119.800 0.186 0.000 2.084 416 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 416 Q C 2.263 178.269 176.000 0.010 0.000 0.978 416 Q CA 1.570 57.423 55.803 0.083 0.000 0.844 416 Q CB -0.441 28.337 28.738 0.066 0.000 0.898 416 Q HN 0.541 nan 8.270 nan 0.000 0.426 417 Q N -0.093 119.686 119.800 -0.034 0.000 2.050 417 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 417 Q C 2.026 177.993 176.000 -0.056 0.000 0.980 417 Q CA 1.639 57.339 55.803 -0.171 0.000 0.840 417 Q CB -0.363 28.223 28.738 -0.253 0.000 0.898 417 Q HN 0.415 nan 8.270 nan 0.000 0.424 418 G N 0.868 109.681 108.800 0.023 0.000 2.513 418 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 418 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 418 G C 0.971 175.887 174.900 0.027 0.000 1.160 418 G CA 1.243 46.368 45.100 0.043 0.000 0.767 418 G HN 0.426 nan 8.290 nan 0.000 0.571 419 D N 0.431 120.842 120.400 0.019 0.000 2.144 419 D HA -0.039 4.601 4.640 0.000 0.000 0.199 419 D C 2.473 178.801 176.300 0.047 0.000 0.984 419 D CA 0.803 54.816 54.000 0.020 0.000 0.834 419 D CB -0.121 40.690 40.800 0.019 0.000 0.955 419 D HN 0.323 nan 8.370 nan 0.000 0.465 420 K N 0.555 120.982 120.400 0.046 0.000 2.103 420 K HA -0.069 4.251 4.320 0.000 0.000 0.204 420 K C 2.072 178.784 176.600 0.187 0.000 1.052 420 K CA 0.654 57.000 56.287 0.099 0.000 0.945 420 K CB 0.009 32.534 32.500 0.043 0.000 0.722 420 K HN 0.207 nan 8.250 nan 0.000 0.443 421 E N 0.582 120.901 120.200 0.198 0.000 2.058 421 E HA -0.198 4.152 4.350 0.000 0.000 0.194 421 E C 2.182 178.848 176.600 0.110 0.000 0.997 421 E CA 1.054 57.574 56.400 0.201 0.000 0.801 421 E CB -0.007 29.796 29.700 0.172 0.000 0.746 421 E HN 0.173 nan 8.360 nan 0.000 0.450 422 R N 1.024 121.574 120.500 0.083 0.000 2.070 422 R HA -0.174 4.166 4.340 0.000 0.000 0.233 422 R C 2.076 178.412 176.300 0.060 0.000 1.137 422 R CA 1.588 57.726 56.100 0.064 0.000 0.945 422 R CB -0.032 30.306 30.300 0.063 0.000 0.845 422 R HN 0.173 nan 8.270 nan 0.000 0.430 423 E N -0.238 120.000 120.200 0.065 0.000 2.171 423 E HA -0.222 4.128 4.350 0.000 0.000 0.197 423 E C 1.838 178.469 176.600 0.051 0.000 0.997 423 E CA 1.282 57.716 56.400 0.056 0.000 0.810 423 E CB 0.031 29.767 29.700 0.060 0.000 0.738 423 E HN 0.263 nan 8.360 nan 0.000 0.467 424 R N -0.827 119.711 120.500 0.062 0.000 2.310 424 R HA 0.086 4.426 4.340 0.000 0.000 0.202 424 R C 1.049 177.364 176.300 0.024 0.000 0.933 424 R CA 0.497 56.622 56.100 0.042 0.000 1.054 424 R CB 0.524 30.852 30.300 0.046 0.000 0.985 424 R HN 0.210 nan 8.270 nan 0.000 0.489 425 G N 1.154 109.972 108.800 0.030 0.000 2.203 425 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 425 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 425 G C 0.147 175.056 174.900 0.015 0.000 1.012 425 G CA 0.395 45.508 45.100 0.021 0.000 0.749 425 G HN 0.208 nan 8.290 nan 0.000 0.512 426 M N 0.012 119.624 119.600 0.021 0.000 2.197 426 M HA 0.354 4.834 4.480 0.000 0.000 0.305 426 M C 0.886 177.199 176.300 0.022 0.000 1.162 426 M CA -0.316 54.990 55.300 0.010 0.000 1.099 426 M CB 0.461 33.064 32.600 0.006 0.000 1.430 426 M HN 0.145 nan 8.290 nan 0.000 0.481 427 E N 1.418 121.627 120.200 0.015 0.000 2.384 427 E HA 0.179 4.529 4.350 0.000 0.000 0.266 427 E C -1.007 175.614 176.600 0.035 0.000 1.012 427 E CA 0.142 56.554 56.400 0.021 0.000 0.901 427 E CB 0.565 30.273 29.700 0.013 0.000 0.967 427 E HN 0.415 nan 8.360 nan 0.000 0.435 428 I N 2.161 122.753 120.570 0.037 0.000 2.331 428 I HA 0.040 4.211 4.170 0.000 0.000 0.292 428 I C 0.189 176.326 176.117 0.034 0.000 0.998 428 I CA -0.517 60.808 61.300 0.041 0.000 1.267 428 I CB 1.286 39.310 38.000 0.040 0.000 1.386 428 I HN 0.310 nan 8.210 nan 0.000 0.476 429 S N 7.449 123.166 115.700 0.029 0.000 2.498 429 S HA 0.095 4.565 4.470 0.000 0.000 0.281 429 S C -1.545 173.080 174.600 0.041 0.000 1.265 429 S CA -0.975 57.237 58.200 0.020 0.000 1.071 429 S CB 0.432 63.626 63.200 -0.012 0.000 0.894 429 S HN 0.495 nan 8.310 nan 0.000 0.491 430 P HA -0.166 nan 4.420 nan 0.000 0.218 430 P C 0.365 177.729 177.300 0.107 0.000 1.147 430 P CA 1.435 64.573 63.100 0.063 0.000 0.827 430 P CB 0.090 31.821 31.700 0.051 0.000 0.778 434 K N 1.778 121.645 120.400 -0.889 0.000 2.283 434 K HA -0.105 4.215 4.320 0.000 0.000 0.202 434 K C 0.644 176.854 176.600 -0.649 0.000 1.048 434 K CA 1.068 56.521 56.287 -1.391 0.000 0.948 434 K CB -0.154 31.483 32.500 -1.438 0.000 0.742 434 K HN 0.451 nan 8.250 nan 0.000 0.458 435 H N 0.474 119.378 119.070 -0.276 0.000 2.529 435 H HA 0.005 4.562 4.556 0.000 0.000 0.277 435 H C 1.491 176.761 175.328 -0.096 0.000 0.999 435 H CA 1.337 57.295 56.048 -0.149 0.000 1.256 435 H CB 0.558 30.260 29.762 -0.099 0.000 1.402 435 H HN 0.580 nan 8.280 nan 0.000 0.566 436 T N -3.227 111.325 114.554 -0.003 0.000 3.009 436 T HA 0.406 4.756 4.350 0.000 0.000 0.267 436 T C 0.812 175.529 174.700 0.029 0.000 0.942 436 T CA -0.016 62.096 62.100 0.019 0.000 0.883 436 T CB 0.147 69.035 68.868 0.032 0.000 1.192 436 T HN 0.229 nan 8.240 nan 0.000 0.524 437 A N 1.677 124.514 122.820 0.029 0.000 2.328 437 A HA 0.698 5.018 4.320 0.000 0.000 0.284 437 A C 0.365 178.037 177.584 0.146 0.000 1.160 437 A CA -0.406 51.702 52.037 0.118 0.000 0.818 437 A CB 0.637 19.773 19.000 0.227 0.000 1.087 437 A HN 0.414 nan 8.150 nan 0.000 0.504 438 S N 2.339 118.109 115.700 0.117 0.000 2.465 438 S HA 0.266 4.736 4.470 0.000 0.000 0.279 438 S C 1.136 175.801 174.600 0.108 0.000 1.201 438 S CA -0.631 57.632 58.200 0.105 0.000 1.053 438 S CB 0.513 63.759 63.200 0.077 0.000 0.953 438 S HN 0.603 nan 8.310 nan 0.000 0.488 439 V N 5.347 125.330 119.914 0.115 0.000 2.427 439 V HA -0.085 4.036 4.120 0.000 0.000 0.248 439 V C 2.126 178.223 176.094 0.005 0.000 1.051 439 V CA 1.924 64.254 62.300 0.051 0.000 1.048 439 V CB -0.791 31.078 31.823 0.076 0.000 0.666 439 V HN 0.772 nan 8.190 nan 0.000 0.456 440 E N 0.180 120.434 120.200 0.090 0.000 2.072 440 E HA -0.118 4.232 4.350 0.000 0.000 0.190 440 E C 2.219 178.868 176.600 0.082 0.000 0.982 440 E CA 0.918 57.407 56.400 0.148 0.000 0.803 440 E CB -0.269 29.541 29.700 0.183 0.000 0.755 440 E HN 0.505 nan 8.360 nan 0.000 0.453 441 K N 0.347 120.792 120.400 0.076 0.000 2.057 441 K HA -0.015 4.305 4.320 0.000 0.000 0.207 441 K C 2.257 178.907 176.600 0.083 0.000 1.049 441 K CA 1.313 57.649 56.287 0.083 0.000 0.931 441 K CB -0.111 32.435 32.500 0.077 0.000 0.714 441 K HN -0.028 nan 8.250 nan 0.000 0.440 442 S N 1.124 116.856 115.700 0.053 0.000 2.399 442 S HA -0.129 4.341 4.470 0.000 0.000 0.231 442 S C 1.848 176.481 174.600 0.056 0.000 1.022 442 S CA 1.062 59.291 58.200 0.049 0.000 0.983 442 S CB -0.084 63.119 63.200 0.004 0.000 0.803 442 S HN 0.259 nan 8.310 nan 0.000 0.480 443 Q N 0.553 120.328 119.800 -0.041 0.000 2.137 443 Q HA 0.103 4.443 4.340 0.000 0.000 0.198 443 Q C 2.405 178.495 176.000 0.151 0.000 0.960 443 Q CA 0.698 56.484 55.803 -0.028 0.000 0.847 443 Q CB -0.659 27.731 28.738 -0.580 0.000 0.915 443 Q HN 0.415 nan 8.270 nan 0.000 0.448 444 V N 0.328 120.319 119.914 0.129 0.000 2.343 444 V HA -0.182 3.938 4.120 0.000 0.000 0.247 444 V C 2.233 178.446 176.094 0.198 0.000 1.051 444 V CA 2.012 64.414 62.300 0.170 0.000 1.036 444 V CB -0.999 30.916 31.823 0.154 0.000 0.654 444 V HN 0.426 nan 8.190 nan 0.000 0.451 445 G N -1.128 107.823 108.800 0.252 0.000 2.408 445 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 445 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 445 G C 1.529 176.682 174.900 0.421 0.000 1.150 445 G CA 0.790 46.125 45.100 0.393 0.000 0.776 445 G HN 0.463 nan 8.290 nan 0.000 0.542 446 F N 1.481 121.524 119.950 0.156 0.000 2.134 446 F HA 0.020 4.547 4.527 0.000 0.000 0.299 446 F C 2.359 178.234 175.800 0.125 0.000 1.097 446 F CA 0.959 59.030 58.000 0.119 0.000 1.264 446 F CB -0.227 38.800 39.000 0.046 0.000 1.001 446 F HN 0.110 nan 8.300 nan 0.000 0.479 447 I N -0.019 120.560 120.570 0.015 0.000 2.233 447 I HA -0.253 3.917 4.170 0.000 0.000 0.243 447 I C 2.005 178.099 176.117 -0.039 0.000 1.093 447 I CA 1.420 62.672 61.300 -0.080 0.000 1.380 447 I CB -0.557 37.464 38.000 0.035 0.000 1.067 447 I HN -0.005 nan 8.210 nan 0.000 0.413 448 D N 0.070 120.442 120.400 -0.047 0.000 2.144 448 D HA -0.182 4.458 4.640 0.000 0.000 0.199 448 D C 1.752 177.803 176.300 -0.414 0.000 0.984 448 D CA 1.730 55.562 54.000 -0.279 0.000 0.834 448 D CB -0.117 40.411 40.800 -0.452 0.000 0.955 448 D HN 0.423 nan 8.370 nan 0.000 0.465 449 Y N -0.991 119.353 120.300 0.073 0.000 2.442 449 Y HA 0.203 4.753 4.550 0.000 0.000 0.250 449 Y C 1.785 177.752 175.900 0.112 0.000 1.113 449 Y CA -0.116 58.044 58.100 0.099 0.000 1.273 449 Y CB 0.851 39.376 38.460 0.108 0.000 1.138 449 Y HN -0.087 nan 8.280 nan 0.000 0.522 450 I N -2.520 118.120 120.570 0.116 0.000 3.669 450 I HA 0.000 4.170 4.170 0.000 0.000 0.255 450 I C 1.806 177.880 176.117 -0.072 0.000 1.144 450 I CA 0.473 61.785 61.300 0.022 0.000 1.447 450 I CB -0.758 37.156 38.000 -0.142 0.000 1.622 450 I HN -0.146 nan 8.210 nan 0.000 0.435 451 V N 1.235 120.985 119.914 -0.274 0.000 2.283 451 V HA -0.255 3.865 4.120 0.000 0.000 0.243 451 V C 2.558 178.714 176.094 0.104 0.000 1.039 451 V CA 2.380 64.589 62.300 -0.153 0.000 1.016 451 V CB -1.021 30.572 31.823 -0.383 0.000 0.650 451 V HN 0.475 nan 8.190 nan 0.000 0.449 452 H N 1.261 120.322 119.070 -0.016 0.000 2.293 452 H HA -0.109 4.447 4.556 0.000 0.000 0.300 452 H C -0.122 175.255 175.328 0.082 0.000 1.082 452 H CA 2.313 58.388 56.048 0.045 0.000 1.308 452 H CB -1.186 28.569 29.762 -0.012 0.000 1.375 452 H HN 0.290 nan 8.280 nan 0.000 0.495 453 P HA -0.191 nan 4.420 nan 0.000 0.217 453 P C 1.578 178.893 177.300 0.025 0.000 1.151 453 P CA 1.284 64.430 63.100 0.077 0.000 0.849 453 P CB -0.069 31.708 31.700 0.128 0.000 0.787 454 L N -2.035 119.220 121.223 0.053 0.000 2.023 454 L HA -0.033 4.307 4.340 0.000 0.000 0.205 454 L C 2.072 178.886 176.870 -0.094 0.000 1.073 454 L CA 1.733 56.564 54.840 -0.015 0.000 0.745 454 L CB -1.478 40.544 42.059 -0.061 0.000 0.900 454 L HN -0.038 nan 8.230 nan 0.000 0.435 455 W N 0.351 121.606 121.300 -0.075 0.000 2.402 455 W HA -0.110 4.550 4.660 0.000 0.000 0.286 455 W C 2.637 179.116 176.519 -0.067 0.000 1.221 455 W CA 1.399 58.712 57.345 -0.053 0.000 1.257 455 W CB -0.127 29.267 29.460 -0.110 0.000 1.120 455 W HN 0.293 nan 8.180 nan 0.000 0.551 456 E N -0.224 119.957 120.200 -0.031 0.000 2.085 456 E HA -0.220 4.130 4.350 0.000 0.000 0.194 456 E C 1.698 178.288 176.600 -0.017 0.000 0.994 456 E CA 2.065 58.395 56.400 -0.117 0.000 0.801 456 E CB -0.093 29.437 29.700 -0.284 0.000 0.743 456 E HN 0.173 nan 8.360 nan 0.000 0.453 457 T N 0.557 115.110 114.554 -0.002 0.000 2.857 457 T HA -0.143 4.207 4.350 0.000 0.000 0.266 457 T C 1.294 176.003 174.700 0.015 0.000 1.048 457 T CA 0.884 62.984 62.100 -0.000 0.000 1.139 457 T CB -0.446 68.423 68.868 0.002 0.000 0.874 457 T HN 0.416 nan 8.240 nan 0.000 0.455 458 W N 2.315 123.533 121.300 -0.135 0.000 2.355 458 W HA -0.119 4.541 4.660 0.000 0.000 0.309 458 W C 2.524 179.006 176.519 -0.062 0.000 1.206 458 W CA 1.268 58.523 57.345 -0.151 0.000 1.284 458 W CB -0.541 28.715 29.460 -0.339 0.000 1.145 458 W HN 0.308 nan 8.180 nan 0.000 0.502 459 A N 0.753 123.635 122.820 0.103 0.000 1.948 459 A HA -0.290 4.030 4.320 0.000 0.000 0.220 459 A C 1.535 179.062 177.584 -0.095 0.000 1.177 459 A CA 2.462 54.506 52.037 0.013 0.000 0.636 459 A CB -1.144 17.894 19.000 0.064 0.000 0.815 459 A HN 0.393 nan 8.150 nan 0.000 0.449 460 D N -1.043 119.299 120.400 -0.096 0.000 2.149 460 D HA -0.067 4.573 4.640 0.000 0.000 0.201 460 D C 1.792 177.992 176.300 -0.167 0.000 0.972 460 D CA 0.976 54.913 54.000 -0.105 0.000 0.835 460 D CB -0.114 40.641 40.800 -0.076 0.000 0.966 460 D HN 0.332 nan 8.370 nan 0.000 0.476 461 L N 0.554 121.626 121.223 -0.253 0.000 2.012 461 L HA -0.092 4.248 4.340 0.000 0.000 0.210 461 L C 1.689 178.341 176.870 -0.364 0.000 1.073 461 L CA 1.411 56.048 54.840 -0.337 0.000 0.748 461 L CB -0.245 41.507 42.059 -0.512 0.000 0.891 461 L HN 0.150 nan 8.230 nan 0.000 0.431 462 V N -1.763 117.890 119.914 -0.436 0.000 3.214 462 V HA 0.210 4.330 4.120 0.000 0.000 0.330 462 V C 0.666 176.647 176.094 -0.188 0.000 1.403 462 V CA -0.228 61.870 62.300 -0.336 0.000 1.143 462 V CB -1.211 30.358 31.823 -0.423 0.000 1.098 462 V HN 0.615 nan 8.190 nan 0.000 0.463 463 Q N 2.134 121.843 119.800 -0.152 0.000 2.333 463 Q HA 0.183 4.523 4.340 0.000 0.000 0.299 463 Q C -1.753 174.201 176.000 -0.076 0.000 1.067 463 Q CA -0.363 55.385 55.803 -0.091 0.000 0.943 463 Q CB 0.581 29.276 28.738 -0.072 0.000 1.233 463 Q HN 0.422 nan 8.270 nan 0.000 0.401 464 P HA 0.129 nan 4.420 nan 0.000 0.259 464 P C -0.592 176.686 177.300 -0.036 0.000 1.530 464 P CA -0.156 62.919 63.100 -0.041 0.000 1.022 464 P CB 0.404 32.085 31.700 -0.030 0.000 1.514 465 D N 1.316 121.690 120.400 -0.043 0.000 2.228 465 D HA -0.123 4.517 4.640 0.000 0.000 0.203 465 D C 1.431 177.713 176.300 -0.029 0.000 0.988 465 D CA 1.303 55.284 54.000 -0.032 0.000 0.864 465 D CB -0.310 40.475 40.800 -0.025 0.000 0.928 465 D HN 0.259 nan 8.370 nan 0.000 0.469 466 A N 0.072 122.888 122.820 -0.007 0.000 2.545 466 A HA 0.133 4.453 4.320 0.000 0.000 0.277 466 A C 1.677 179.247 177.584 -0.024 0.000 1.301 466 A CA -0.222 51.816 52.037 0.003 0.000 0.935 466 A CB 0.316 19.424 19.000 0.180 0.000 1.093 466 A HN -0.076 nan 8.150 nan 0.000 0.519 467 Q N 0.763 120.545 119.800 -0.030 0.000 2.123 467 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 467 Q C 0.964 176.940 176.000 -0.039 0.000 0.966 467 Q CA 2.116 57.906 55.803 -0.022 0.000 0.845 467 Q CB -0.130 28.599 28.738 -0.015 0.000 0.907 467 Q HN 0.570 nan 8.270 nan 0.000 0.439 468 D N -0.130 120.235 120.400 -0.058 0.000 2.104 468 D HA -0.154 4.486 4.640 0.000 0.000 0.194 468 D C 1.810 178.055 176.300 -0.092 0.000 0.994 468 D CA 1.234 55.199 54.000 -0.059 0.000 0.830 468 D CB -0.200 40.566 40.800 -0.055 0.000 0.959 468 D HN 0.341 nan 8.370 nan 0.000 0.452 469 I N 0.122 120.580 120.570 -0.187 0.000 2.264 469 I HA -0.252 3.918 4.170 0.000 0.000 0.248 469 I C 2.221 178.214 176.117 -0.206 0.000 1.111 469 I CA 0.507 61.629 61.300 -0.296 0.000 1.382 469 I CB -0.015 37.641 38.000 -0.573 0.000 1.060 469 I HN 0.001 nan 8.210 nan 0.000 0.418 470 L N 0.389 121.546 121.223 -0.111 0.000 2.109 470 L HA -0.201 4.139 4.340 0.000 0.000 0.207 470 L C 1.901 178.774 176.870 0.005 0.000 1.086 470 L CA 1.870 56.690 54.840 -0.033 0.000 0.760 470 L CB -0.663 41.406 42.059 0.016 0.000 0.910 470 L HN 0.178 nan 8.230 nan 0.000 0.437 471 D N -1.550 118.847 120.400 -0.004 0.000 2.117 471 D HA -0.135 4.505 4.640 0.000 0.000 0.198 471 D C 2.076 178.387 176.300 0.017 0.000 0.982 471 D CA 1.604 55.613 54.000 0.016 0.000 0.828 471 D CB -0.215 40.591 40.800 0.011 0.000 0.967 471 D HN 0.267 nan 8.370 nan 0.000 0.464 472 T N 1.283 115.835 114.554 -0.003 0.000 2.746 472 T HA -0.130 4.220 4.350 0.000 0.000 0.267 472 T C 1.894 176.602 174.700 0.013 0.000 1.039 472 T CA 0.524 62.631 62.100 0.011 0.000 1.142 472 T CB -0.306 68.569 68.868 0.012 0.000 0.866 472 T HN 0.035 nan 8.240 nan 0.000 0.444 473 L N 1.435 122.641 121.223 -0.029 0.000 2.017 473 L HA -0.038 4.302 4.340 0.000 0.000 0.208 473 L C 2.413 179.317 176.870 0.056 0.000 1.073 473 L CA 1.932 56.752 54.840 -0.033 0.000 0.745 473 L CB -0.653 41.360 42.059 -0.077 0.000 0.894 473 L HN 0.271 nan 8.230 nan 0.000 0.432 474 E N -0.937 119.305 120.200 0.070 0.000 2.072 474 E HA -0.237 4.113 4.350 0.000 0.000 0.191 474 E C 1.675 178.331 176.600 0.094 0.000 0.985 474 E CA 1.400 57.843 56.400 0.073 0.000 0.801 474 E CB -0.030 29.706 29.700 0.061 0.000 0.750 474 E HN 0.557 nan 8.360 nan 0.000 0.452 475 D N 0.416 120.872 120.400 0.093 0.000 2.117 475 D HA -0.138 4.502 4.640 0.000 0.000 0.197 475 D C 1.681 178.094 176.300 0.189 0.000 0.987 475 D CA 0.784 54.854 54.000 0.117 0.000 0.829 475 D CB -0.408 40.444 40.800 0.087 0.000 0.961 475 D HN 0.154 nan 8.370 nan 0.000 0.460 476 N N 0.572 119.395 118.700 0.206 0.000 2.188 476 N HA -0.110 4.630 4.740 0.000 0.000 0.184 476 N C 1.721 177.518 175.510 0.479 0.000 1.018 476 N CA 0.379 53.642 53.050 0.355 0.000 0.858 476 N CB -0.170 38.542 38.487 0.374 0.000 0.989 476 N HN 0.182 nan 8.380 nan 0.000 0.426 477 R N 1.005 121.703 120.500 0.331 0.000 2.073 477 R HA -0.025 4.315 4.340 0.000 0.000 0.234 477 R C 1.048 177.510 176.300 0.271 0.000 1.134 477 R CA 1.201 57.481 56.100 0.300 0.000 0.952 477 R CB -0.151 30.241 30.300 0.152 0.000 0.850 477 R HN 0.199 nan 8.270 nan 0.000 0.433 478 N N -0.088 118.737 118.700 0.208 0.000 2.244 478 N HA -0.186 4.554 4.740 0.000 0.000 0.183 478 N C 1.230 176.840 175.510 0.167 0.000 1.016 478 N CA 1.112 54.253 53.050 0.153 0.000 0.866 478 N CB -0.483 38.071 38.487 0.111 0.000 0.980 478 N HN 0.352 nan 8.380 nan 0.000 0.430 479 W N 0.922 122.257 121.300 0.058 0.000 2.378 479 W HA -0.153 4.507 4.660 0.000 0.000 0.313 479 W C 1.771 178.259 176.519 -0.052 0.000 1.197 479 W CA 1.205 58.535 57.345 -0.025 0.000 1.304 479 W CB -0.658 28.753 29.460 -0.082 0.000 1.148 479 W HN -0.002 nan 8.180 nan 0.000 0.494 480 Y N 0.654 121.105 120.300 0.251 0.000 2.207 480 Y HA -0.319 4.231 4.550 0.000 0.000 0.287 480 Y C 2.669 178.518 175.900 -0.085 0.000 1.156 480 Y CA 2.311 60.439 58.100 0.047 0.000 1.182 480 Y CB -1.219 37.362 38.460 0.203 0.000 0.979 480 Y HN 0.074 nan 8.280 nan 0.000 0.521 481 Q N 0.466 120.336 119.800 0.115 0.000 2.084 481 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 481 Q C 2.284 178.249 176.000 -0.058 0.000 0.978 481 Q CA 2.251 58.079 55.803 0.042 0.000 0.844 481 Q CB -0.538 28.235 28.738 0.058 0.000 0.898 481 Q HN 0.428 nan 8.270 nan 0.000 0.426 482 S N -1.281 114.332 115.700 -0.145 0.000 2.481 482 S HA -0.034 4.436 4.470 0.000 0.000 0.231 482 S C 1.642 176.068 174.600 -0.290 0.000 0.996 482 S CA 0.754 58.834 58.200 -0.201 0.000 0.942 482 S CB -0.112 62.958 63.200 -0.216 0.000 0.768 482 S HN 0.293 nan 8.310 nan 0.000 0.520 483 M N 1.105 120.462 119.600 -0.406 0.000 2.558 483 M HA 0.411 4.891 4.480 0.000 0.000 0.255 483 M C 0.327 176.522 176.300 -0.176 0.000 1.113 483 M CA 0.090 55.150 55.300 -0.399 0.000 1.097 483 M CB -0.795 31.422 32.600 -0.637 0.000 1.426 483 M HN 0.323 nan 8.290 nan 0.000 0.488 484 I N 1.807 122.316 120.570 -0.102 0.000 2.416 484 I HA 0.100 4.270 4.170 0.000 0.000 0.288 484 I C -1.660 174.432 176.117 -0.041 0.000 1.051 484 I CA -1.517 59.761 61.300 -0.036 0.000 1.375 484 I CB 0.434 38.435 38.000 0.002 0.000 1.407 484 I HN 0.031 nan 8.210 nan 0.000 0.516 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 485 P CB 0.000 31.689 31.700 -0.018 0.000 0.726