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 1uk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 G N 0.960 109.784 108.800 0.040 0.000 2.352 2 G HA2 0.472 4.432 3.960 0.000 0.000 0.302 2 G HA3 0.472 4.432 3.960 0.000 0.000 0.302 2 G C -0.931 174.071 174.900 0.170 0.000 1.370 2 G CA 0.151 45.302 45.100 0.084 0.000 0.918 2 G HN 1.254 nan 8.290 nan 0.000 0.610 3 F N -0.024 119.906 119.950 -0.034 0.000 1.948 3 F HA 0.645 5.172 4.527 0.000 0.000 0.226 3 F C -0.287 175.465 175.800 -0.081 0.000 1.289 3 F CA 0.933 58.896 58.000 -0.063 0.000 1.177 3 F CB -0.206 38.806 39.000 0.019 0.000 2.086 3 F HN 0.962 nan 8.300 nan 0.000 0.104 4 R N 2.373 122.427 120.500 -0.745 0.000 1.331 4 R HA -0.136 4.204 4.340 0.000 0.000 0.415 4 R C -0.696 174.931 176.300 -1.123 0.000 1.317 4 R CA 0.395 56.025 56.100 -0.783 0.000 1.070 4 R CB -1.001 29.103 30.300 -0.326 0.000 3.226 4 R HN 0.631 nan 8.270 nan 0.000 0.497 5 K N 3.699 123.456 120.400 -1.071 0.000 2.276 5 K HA 0.379 4.699 4.320 0.000 0.000 0.283 5 K C 0.240 176.633 176.600 -0.345 0.000 1.044 5 K CA 0.044 55.926 56.287 -0.676 0.000 0.944 5 K CB 0.615 32.869 32.500 -0.410 0.000 1.012 5 K HN 0.362 nan 8.250 nan 0.000 0.472 6 M N 2.364 121.831 119.600 -0.221 0.000 2.602 6 M HA 0.434 4.914 4.480 0.000 0.000 0.312 6 M C -0.615 175.568 176.300 -0.195 0.000 1.181 6 M CA -0.886 54.306 55.300 -0.179 0.000 0.910 6 M CB 2.220 34.721 32.600 -0.165 0.000 1.723 6 M HN 0.670 nan 8.290 nan 0.000 0.459 7 A N 1.135 123.861 122.820 -0.156 0.000 2.299 7 A HA 0.834 5.154 4.320 0.000 0.000 0.332 7 A C -0.975 176.512 177.584 -0.163 0.000 1.131 7 A CA -0.561 51.371 52.037 -0.175 0.000 0.844 7 A CB 0.528 19.486 19.000 -0.071 0.000 1.251 7 A HN 0.651 nan 8.150 nan 0.000 0.486 8 F N 0.598 120.518 119.950 -0.050 0.000 2.496 8 F HA 0.326 4.853 4.527 0.000 0.000 0.344 8 F C -1.624 174.259 175.800 0.138 0.000 1.155 8 F CA -0.973 57.056 58.000 0.048 0.000 1.302 8 F CB -0.094 38.956 39.000 0.082 0.000 1.159 8 F HN 0.296 nan 8.300 nan 0.000 0.595 9 P HA -0.008 nan 4.420 nan 0.000 0.266 9 P C 0.156 177.640 177.300 0.306 0.000 1.195 9 P CA 0.280 63.521 63.100 0.235 0.000 0.768 9 P CB 0.580 32.387 31.700 0.178 0.000 0.838 10 S N 0.996 116.846 115.700 0.249 0.000 2.575 10 S HA 0.053 4.523 4.470 0.000 0.000 0.215 10 S C 2.045 176.687 174.600 0.071 0.000 0.966 10 S CA 0.377 58.720 58.200 0.238 0.000 0.911 10 S CB -0.866 62.480 63.200 0.244 0.000 0.780 10 S HN 0.494 nan 8.310 nan 0.000 0.514 11 G N 2.917 111.757 108.800 0.066 0.000 2.556 11 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 11 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 11 G C 1.464 176.355 174.900 -0.015 0.000 1.156 11 G CA 1.098 46.214 45.100 0.027 0.000 0.766 11 G HN 0.617 nan 8.290 nan 0.000 0.583 12 K N -0.217 120.160 120.400 -0.039 0.000 2.211 12 K HA 0.060 4.380 4.320 0.000 0.000 0.203 12 K C 2.406 178.943 176.600 -0.105 0.000 1.050 12 K CA 0.862 57.108 56.287 -0.067 0.000 0.945 12 K CB -0.013 32.443 32.500 -0.074 0.000 0.732 12 K HN 0.295 nan 8.250 nan 0.000 0.451 13 V N 1.296 121.087 119.914 -0.205 0.000 2.878 13 V HA -0.107 4.013 4.120 0.000 0.000 0.250 13 V C 1.742 177.788 176.094 -0.079 0.000 1.075 13 V CA 1.271 63.446 62.300 -0.208 0.000 1.096 13 V CB -0.239 31.216 31.823 -0.613 0.000 0.724 13 V HN 0.256 nan 8.190 nan 0.000 0.467 14 E N 1.110 121.280 120.200 -0.049 0.000 2.110 14 E HA -0.147 4.203 4.350 0.000 0.000 0.193 14 E C 2.259 178.863 176.600 0.006 0.000 0.988 14 E CA 1.238 57.637 56.400 -0.002 0.000 0.804 14 E CB -0.442 29.268 29.700 0.016 0.000 0.745 14 E HN 0.618 nan 8.360 nan 0.000 0.458 15 G N -0.015 108.780 108.800 -0.010 0.000 2.586 15 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 15 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 15 G C 1.137 176.025 174.900 -0.020 0.000 1.128 15 G CA 0.655 45.747 45.100 -0.014 0.000 0.774 15 G HN 0.299 nan 8.290 nan 0.000 0.543 16 C N 0.327 119.624 119.300 -0.005 0.000 3.183 16 C HA 0.465 4.925 4.460 0.000 0.000 0.285 16 C C 0.444 175.486 174.990 0.088 0.000 1.313 16 C CA -0.878 58.143 59.018 0.004 0.000 1.711 16 C CB -0.668 27.036 27.740 -0.061 0.000 2.135 16 C HN 0.234 nan 8.230 nan 0.000 0.651 17 M N 2.335 121.979 119.600 0.074 0.000 2.233 17 M HA 0.539 5.019 4.480 0.000 0.000 0.355 17 M C -0.104 176.235 176.300 0.066 0.000 1.191 17 M CA 0.067 55.398 55.300 0.051 0.000 1.101 17 M CB 0.732 33.341 32.600 0.015 0.000 1.592 17 M HN 0.192 nan 8.290 nan 0.000 0.461 18 V N 1.853 121.776 119.914 0.016 0.000 3.160 18 V HA 0.754 4.874 4.120 0.000 0.000 0.310 18 V C -1.092 174.948 176.094 -0.090 0.000 1.181 18 V CA -1.071 61.200 62.300 -0.049 0.000 1.047 18 V CB 2.093 33.838 31.823 -0.130 0.000 1.068 18 V HN 0.909 nan 8.190 nan 0.000 0.441 19 Q N 0.987 120.717 119.800 -0.117 0.000 2.293 19 Q HA 0.815 5.155 4.340 0.000 0.000 0.261 19 Q C -1.541 174.394 176.000 -0.108 0.000 0.960 19 Q CA -0.779 54.956 55.803 -0.113 0.000 0.882 19 Q CB 2.109 30.775 28.738 -0.120 0.000 1.275 19 Q HN 0.645 nan 8.270 nan 0.000 0.445 20 V N 3.042 122.904 119.914 -0.087 0.000 2.417 20 V HA 0.526 4.646 4.120 0.000 0.000 0.291 20 V C -0.464 175.616 176.094 -0.024 0.000 1.024 20 V CA -0.388 61.874 62.300 -0.064 0.000 0.861 20 V CB 1.816 33.596 31.823 -0.071 0.000 0.985 20 V HN 0.979 nan 8.190 nan 0.000 0.436 21 T N 3.269 117.824 114.554 0.002 0.000 2.886 21 T HA 0.386 4.736 4.350 0.000 0.000 0.292 21 T C -0.917 173.794 174.700 0.019 0.000 1.012 21 T CA -0.346 61.757 62.100 0.005 0.000 0.982 21 T CB 1.438 70.297 68.868 -0.015 0.000 1.018 21 T HN 0.653 nan 8.240 nan 0.000 0.451 22 C N 3.718 123.017 119.300 -0.002 0.000 2.801 22 C HA 0.720 5.180 4.460 0.000 0.000 0.296 22 C C 1.260 176.210 174.990 -0.066 0.000 1.054 22 C CA 0.670 59.645 59.018 -0.071 0.000 1.442 22 C CB -1.133 26.571 27.740 -0.060 0.000 1.860 22 C HN 1.307 nan 8.230 nan 0.000 0.459 23 G N 4.124 112.882 108.800 -0.071 0.000 2.552 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 23 G C 1.141 176.029 174.900 -0.019 0.000 1.174 23 G CA 1.131 46.203 45.100 -0.047 0.000 0.955 23 G HN 1.187 nan 8.290 nan 0.000 0.546 24 T N -1.751 112.800 114.554 -0.005 0.000 3.035 24 T HA 0.336 4.686 4.350 0.000 0.000 0.259 24 T C 1.216 175.931 174.700 0.023 0.000 1.078 24 T CA 1.954 64.060 62.100 0.010 0.000 1.132 24 T CB -0.121 68.756 68.868 0.015 0.000 0.900 24 T HN 0.880 nan 8.240 nan 0.000 0.480 25 T N 2.714 117.285 114.554 0.028 0.000 2.817 25 T HA 0.495 4.845 4.350 0.000 0.000 0.293 25 T C -0.515 174.202 174.700 0.028 0.000 0.964 25 T CA -0.226 61.900 62.100 0.043 0.000 1.085 25 T CB 1.332 70.239 68.868 0.064 0.000 0.921 25 T HN 0.164 nan 8.240 nan 0.000 0.502 26 T N 4.600 119.173 114.554 0.032 0.000 2.812 26 T HA 0.663 5.013 4.350 0.000 0.000 0.282 26 T C -0.939 173.767 174.700 0.010 0.000 0.990 26 T CA -0.688 61.419 62.100 0.012 0.000 0.960 26 T CB 0.545 69.421 68.868 0.013 0.000 0.948 26 T HN 0.481 nan 8.240 nan 0.000 0.438 27 L N 1.342 122.552 121.223 -0.022 0.000 2.479 27 L HA 0.697 5.037 4.340 0.000 0.000 0.255 27 L C -0.505 176.329 176.870 -0.060 0.000 1.026 27 L CA -1.202 53.621 54.840 -0.029 0.000 0.842 27 L CB 0.780 42.810 42.059 -0.048 0.000 1.444 27 L HN 0.311 nan 8.230 nan 0.000 0.409 28 N N 0.082 118.751 118.700 -0.052 0.000 2.508 28 N HA 0.548 5.288 4.740 0.000 0.000 0.264 28 N C -0.200 175.265 175.510 -0.075 0.000 1.216 28 N CA 0.351 53.363 53.050 -0.062 0.000 0.943 28 N CB 1.403 39.867 38.487 -0.038 0.000 1.113 28 N HN 1.004 nan 8.380 nan 0.000 0.447 29 G N 0.190 108.948 108.800 -0.071 0.000 2.533 29 G HA2 0.528 4.488 3.960 0.000 0.000 0.304 29 G HA3 0.528 4.488 3.960 0.000 0.000 0.304 29 G C -1.153 173.727 174.900 -0.032 0.000 1.263 29 G CA -0.585 44.474 45.100 -0.068 0.000 0.964 29 G HN 0.408 nan 8.290 nan 0.000 0.479 30 L N 1.444 122.656 121.223 -0.019 0.000 2.280 30 L HA 0.459 4.799 4.340 0.000 0.000 0.287 30 L C -1.314 175.620 176.870 0.107 0.000 1.023 30 L CA -0.902 53.913 54.840 -0.043 0.000 0.819 30 L CB 1.333 43.257 42.059 -0.225 0.000 1.212 30 L HN 0.642 nan 8.230 nan 0.000 0.420 31 W N 7.996 129.223 121.300 -0.122 0.000 2.278 31 W HA 0.533 5.193 4.660 0.000 0.000 0.317 31 W C -1.707 174.746 176.519 -0.109 0.000 1.030 31 W CA -1.078 56.208 57.345 -0.098 0.000 1.334 31 W CB 0.629 30.034 29.460 -0.092 0.000 1.215 31 W HN 0.250 nan 8.180 nan 0.000 0.405 32 L N 7.819 129.028 121.223 -0.024 0.000 2.385 32 L HA 0.301 4.641 4.340 0.000 0.000 0.273 32 L C 0.585 177.408 176.870 -0.078 0.000 0.990 32 L CA -0.864 53.853 54.840 -0.206 0.000 0.821 32 L CB 1.788 43.639 42.059 -0.346 0.000 1.279 32 L HN 0.409 nan 8.230 nan 0.000 0.412 33 D N 1.854 122.167 120.400 -0.145 0.000 3.574 33 D HA -0.283 4.357 4.640 0.000 0.000 0.153 33 D C 0.366 176.692 176.300 0.043 0.000 0.965 33 D CA 2.170 56.140 54.000 -0.050 0.000 1.047 33 D CB -0.246 40.585 40.800 0.051 0.000 0.492 33 D HN 0.959 nan 8.370 nan 0.000 0.492 34 D N 0.523 120.986 120.400 0.105 0.000 2.559 34 D HA 0.156 4.796 4.640 0.000 0.000 0.234 34 D C -0.496 175.862 176.300 0.096 0.000 1.226 34 D CA 0.028 54.128 54.000 0.167 0.000 0.830 34 D CB -0.046 40.811 40.800 0.095 0.000 1.028 34 D HN 0.123 nan 8.370 nan 0.000 0.492 35 T N -0.392 114.211 114.554 0.082 0.000 2.876 35 T HA 0.468 4.818 4.350 0.000 0.000 0.289 35 T C -0.563 174.066 174.700 -0.118 0.000 1.014 35 T CA -0.614 61.408 62.100 -0.129 0.000 0.986 35 T CB 2.526 71.206 68.868 -0.313 0.000 1.021 35 T HN -0.125 nan 8.240 nan 0.000 0.458 36 V N 3.630 123.381 119.914 -0.271 0.000 2.378 36 V HA 0.414 4.534 4.120 0.000 0.000 0.288 36 V C -1.220 174.680 176.094 -0.324 0.000 1.016 36 V CA -0.878 61.307 62.300 -0.192 0.000 0.840 36 V CB 0.645 32.333 31.823 -0.225 0.000 0.994 36 V HN 0.817 nan 8.190 nan 0.000 0.431 37 Y N 4.060 124.295 120.300 -0.107 0.000 2.323 37 Y HA 0.664 5.214 4.550 0.000 0.000 0.331 37 Y C 0.552 176.347 175.900 -0.176 0.000 1.092 37 Y CA -0.416 57.598 58.100 -0.144 0.000 1.150 37 Y CB 1.624 39.982 38.460 -0.170 0.000 1.200 37 Y HN 0.862 nan 8.280 nan 0.000 0.472 38 C N 1.876 121.147 119.300 -0.047 0.000 3.321 38 C HA 0.665 5.125 4.460 0.000 0.000 0.329 38 C C -3.105 171.774 174.990 -0.186 0.000 1.394 38 C CA -2.730 56.208 59.018 -0.134 0.000 1.291 38 C CB 1.622 29.275 27.740 -0.146 0.000 1.606 38 C HN 0.519 nan 8.230 nan 0.000 0.463 39 P HA 0.264 nan 4.420 nan 0.000 0.268 39 P C 0.639 177.791 177.300 -0.247 0.000 1.204 39 P CA 0.008 62.854 63.100 -0.424 0.000 0.768 39 P CB 0.450 31.651 31.700 -0.832 0.000 0.842 40 R N 3.948 124.388 120.500 -0.100 0.000 2.237 40 R HA -0.141 4.199 4.340 0.000 0.000 0.219 40 R C 1.511 177.815 176.300 0.007 0.000 1.080 40 R CA 1.182 57.220 56.100 -0.103 0.000 0.995 40 R CB -0.906 29.251 30.300 -0.239 0.000 0.875 40 R HN 0.607 nan 8.270 nan 0.000 0.462 41 H N 0.173 119.286 119.070 0.072 0.000 2.562 41 H HA 0.044 4.600 4.556 0.000 0.000 0.272 41 H C 1.492 176.930 175.328 0.182 0.000 1.019 41 H CA 0.660 56.874 56.048 0.277 0.000 1.160 41 H CB 0.069 30.010 29.762 0.298 0.000 1.334 41 H HN 0.167 nan 8.280 nan 0.000 0.611 42 V N 2.184 122.065 119.914 -0.055 0.000 2.970 42 V HA -0.151 3.969 4.120 0.000 0.000 0.260 42 V C 2.229 178.380 176.094 0.095 0.000 1.100 42 V CA 1.160 63.452 62.300 -0.013 0.000 1.122 42 V CB -0.649 31.146 31.823 -0.046 0.000 0.721 42 V HN 0.611 nan 8.190 nan 0.000 0.483 43 I N -2.019 118.645 120.570 0.156 0.000 3.419 43 I HA 0.137 4.307 4.170 0.000 0.000 0.286 43 I C 0.845 177.031 176.117 0.116 0.000 1.268 43 I CA -0.064 61.308 61.300 0.120 0.000 1.414 43 I CB -0.821 37.278 38.000 0.165 0.000 1.074 43 I HN 0.160 nan 8.210 nan 0.000 0.457 44 C N 2.404 121.815 119.300 0.185 0.000 2.415 44 C HA 0.372 4.832 4.460 0.000 0.000 0.369 44 C C 1.247 176.300 174.990 0.105 0.000 1.279 44 C CA -0.395 58.708 59.018 0.142 0.000 1.886 44 C CB 0.169 28.027 27.740 0.198 0.000 2.468 44 C HN 0.484 nan 8.230 nan 0.000 0.553 45 T N 1.645 116.231 114.554 0.054 0.000 2.855 45 T HA 0.261 4.611 4.350 0.000 0.000 0.314 45 T C 1.246 175.977 174.700 0.051 0.000 1.077 45 T CA 0.328 62.453 62.100 0.041 0.000 1.095 45 T CB 0.583 69.461 68.868 0.016 0.000 0.987 45 T HN 0.848 nan 8.240 nan 0.000 0.546 46 A N 2.404 125.253 122.820 0.049 0.000 2.125 46 A HA -0.042 4.278 4.320 0.000 0.000 0.219 46 A C 2.209 179.809 177.584 0.027 0.000 1.156 46 A CA 1.654 53.719 52.037 0.048 0.000 0.671 46 A CB -0.727 18.299 19.000 0.045 0.000 0.794 46 A HN 0.934 nan 8.150 nan 0.000 0.459 47 E N 0.695 120.906 120.200 0.018 0.000 2.015 47 E HA -0.204 4.146 4.350 0.000 0.000 0.191 47 E C 1.387 177.983 176.600 -0.006 0.000 0.991 47 E CA 1.508 57.911 56.400 0.005 0.000 0.802 47 E CB -0.523 29.177 29.700 0.001 0.000 0.759 47 E HN 0.600 nan 8.360 nan 0.000 0.447 48 D N -0.028 120.365 120.400 -0.012 0.000 2.178 48 D HA -0.133 4.507 4.640 0.000 0.000 0.201 48 D C 1.902 178.175 176.300 -0.044 0.000 0.980 48 D CA 0.507 54.483 54.000 -0.040 0.000 0.842 48 D CB 0.011 40.774 40.800 -0.063 0.000 0.948 48 D HN 0.180 nan 8.370 nan 0.000 0.472 49 M N 0.775 120.368 119.600 -0.012 0.000 2.324 49 M HA -0.210 4.270 4.480 0.000 0.000 0.255 49 M C 1.849 178.136 176.300 -0.021 0.000 1.088 49 M CA 0.722 56.017 55.300 -0.008 0.000 1.048 49 M CB -0.566 32.037 32.600 0.005 0.000 1.383 49 M HN 0.117 nan 8.290 nan 0.000 0.418 50 L N -0.710 120.499 121.223 -0.024 0.000 1.961 50 L HA -0.146 4.194 4.340 0.000 0.000 0.210 50 L C 1.390 178.239 176.870 -0.034 0.000 1.072 50 L CA 1.606 56.432 54.840 -0.022 0.000 0.749 50 L CB -1.065 40.984 42.059 -0.018 0.000 0.889 50 L HN 0.458 nan 8.230 nan 0.000 0.432 51 N N 0.115 118.782 118.700 -0.055 0.000 2.710 51 N HA 0.174 4.914 4.740 0.000 0.000 0.244 51 N C -2.681 172.752 175.510 -0.129 0.000 1.321 51 N CA -1.023 51.985 53.050 -0.070 0.000 0.758 51 N CB 1.612 40.073 38.487 -0.044 0.000 1.284 51 N HN -0.034 nan 8.380 nan 0.000 0.530 52 P HA 0.063 nan 4.420 nan 0.000 0.268 52 P C -0.956 176.087 177.300 -0.428 0.000 1.205 52 P CA 0.038 62.892 63.100 -0.409 0.000 0.771 52 P CB 0.817 32.082 31.700 -0.726 0.000 0.858 53 N N 1.843 120.371 118.700 -0.288 0.000 2.589 53 N HA 0.123 4.863 4.740 0.000 0.000 0.232 53 N C 0.548 175.977 175.510 -0.135 0.000 1.015 53 N CA -0.423 52.533 53.050 -0.156 0.000 0.931 53 N CB 0.035 38.481 38.487 -0.068 0.000 1.150 53 N HN 0.323 nan 8.380 nan 0.000 0.512 54 Y N 1.857 122.190 120.300 0.055 0.000 2.220 54 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 54 Y C 1.837 177.775 175.900 0.065 0.000 1.129 54 Y CA 0.698 58.840 58.100 0.069 0.000 1.161 54 Y CB 0.305 38.814 38.460 0.081 0.000 0.997 54 Y HN 0.557 nan 8.280 nan 0.000 0.522 55 E N 0.209 120.527 120.200 0.196 0.000 2.118 55 E HA -0.220 4.130 4.350 0.000 0.000 0.195 55 E C 1.515 178.177 176.600 0.103 0.000 0.992 55 E CA 1.736 58.215 56.400 0.131 0.000 0.804 55 E CB -0.240 29.515 29.700 0.092 0.000 0.741 55 E HN 0.402 nan 8.360 nan 0.000 0.458 56 D N -0.837 119.610 120.400 0.078 0.000 2.137 56 D HA -0.008 4.632 4.640 0.000 0.000 0.202 56 D C 1.681 178.016 176.300 0.059 0.000 0.970 56 D CA 0.539 54.572 54.000 0.054 0.000 0.837 56 D CB 0.106 40.921 40.800 0.026 0.000 0.981 56 D HN 0.055 nan 8.370 nan 0.000 0.475 57 L N -0.001 121.262 121.223 0.067 0.000 2.083 57 L HA -0.131 4.209 4.340 0.000 0.000 0.209 57 L C 2.243 179.172 176.870 0.099 0.000 1.083 57 L CA 0.428 55.307 54.840 0.066 0.000 0.752 57 L CB -0.351 41.754 42.059 0.078 0.000 0.899 57 L HN 0.173 nan 8.230 nan 0.000 0.433 58 L N -0.227 121.089 121.223 0.156 0.000 1.994 58 L HA -0.227 4.113 4.340 0.000 0.000 0.208 58 L C 2.425 179.410 176.870 0.193 0.000 1.071 58 L CA 1.717 56.681 54.840 0.207 0.000 0.745 58 L CB -0.448 41.739 42.059 0.214 0.000 0.892 58 L HN 0.061 nan 8.230 nan 0.000 0.431 59 I N -0.163 120.488 120.570 0.135 0.000 2.185 59 I HA -0.329 3.841 4.170 0.000 0.000 0.246 59 I C 2.352 178.525 176.117 0.094 0.000 1.088 59 I CA 1.513 62.879 61.300 0.110 0.000 1.347 59 I CB -1.195 36.846 38.000 0.070 0.000 1.041 59 I HN 0.347 nan 8.210 nan 0.000 0.415 60 R N 0.440 120.977 120.500 0.062 0.000 2.328 60 R HA 0.027 4.367 4.340 0.000 0.000 0.206 60 R C 0.241 176.535 176.300 -0.010 0.000 0.990 60 R CA 0.224 56.338 56.100 0.024 0.000 1.085 60 R CB 0.145 30.449 30.300 0.008 0.000 0.998 60 R HN 0.240 nan 8.270 nan 0.000 0.484 61 K N 0.518 120.921 120.400 0.005 0.000 2.259 61 K HA 0.254 4.575 4.320 0.000 0.000 0.252 61 K C -0.294 176.237 176.600 -0.116 0.000 0.936 61 K CA -0.349 55.865 56.287 -0.122 0.000 0.810 61 K CB 2.191 34.573 32.500 -0.196 0.000 1.143 61 K HN -0.005 nan 8.250 nan 0.000 0.427 62 S N 0.774 116.365 115.700 -0.181 0.000 2.704 62 S HA 0.293 4.763 4.470 0.000 0.000 0.305 62 S C 0.770 175.285 174.600 -0.141 0.000 1.107 62 S CA -0.774 57.362 58.200 -0.107 0.000 0.993 62 S CB 1.127 64.321 63.200 -0.011 0.000 1.110 62 S HN 0.465 nan 8.310 nan 0.000 0.534 63 N N 0.935 119.615 118.700 -0.034 0.000 2.137 63 N HA -0.166 4.574 4.740 0.000 0.000 0.190 63 N C 1.247 176.813 175.510 0.095 0.000 1.017 63 N CA 1.636 54.733 53.050 0.078 0.000 0.859 63 N CB -0.882 37.654 38.487 0.082 0.000 1.002 63 N HN 0.789 nan 8.380 nan 0.000 0.428 64 H N 0.067 119.133 119.070 -0.007 0.000 2.545 64 H HA 0.116 4.672 4.556 0.000 0.000 0.282 64 H C 1.513 176.792 175.328 -0.082 0.000 1.020 64 H CA 0.984 57.015 56.048 -0.028 0.000 1.243 64 H CB 0.201 29.941 29.762 -0.037 0.000 1.377 64 H HN 0.164 nan 8.280 nan 0.000 0.581 65 S N -0.449 115.164 115.700 -0.145 0.000 2.461 65 S HA -0.007 4.463 4.470 0.000 0.000 0.228 65 S C 0.031 174.428 174.600 -0.338 0.000 1.005 65 S CA 0.099 58.123 58.200 -0.293 0.000 0.942 65 S CB 0.051 62.948 63.200 -0.506 0.000 0.776 65 S HN 0.149 nan 8.310 nan 0.000 0.514 66 F N 2.145 122.008 119.950 -0.144 0.000 2.444 66 F HA 0.455 4.982 4.527 0.000 0.000 0.360 66 F C -0.111 175.586 175.800 -0.171 0.000 1.106 66 F CA -1.183 56.726 58.000 -0.152 0.000 1.170 66 F CB 0.418 39.318 39.000 -0.166 0.000 1.113 66 F HN 0.007 nan 8.300 nan 0.000 0.521 67 L N 5.567 126.815 121.223 0.041 0.000 2.280 67 L HA 0.675 5.015 4.340 0.000 0.000 0.287 67 L C -1.113 175.722 176.870 -0.059 0.000 1.023 67 L CA -0.333 54.483 54.840 -0.041 0.000 0.819 67 L CB 1.039 43.069 42.059 -0.049 0.000 1.212 67 L HN 0.344 nan 8.230 nan 0.000 0.420 68 V N 5.592 125.435 119.914 -0.118 0.000 2.409 68 V HA 0.496 4.616 4.120 0.000 0.000 0.291 68 V C -0.386 175.587 176.094 -0.202 0.000 1.020 68 V CA -0.470 61.723 62.300 -0.178 0.000 0.848 68 V CB 1.560 33.228 31.823 -0.257 0.000 0.990 68 V HN 0.779 nan 8.190 nan 0.000 0.430 69 Q N 2.960 122.650 119.800 -0.182 0.000 2.340 69 Q HA 0.781 5.121 4.340 0.000 0.000 0.268 69 Q C -0.600 175.291 176.000 -0.181 0.000 1.031 69 Q CA -0.653 55.050 55.803 -0.167 0.000 0.804 69 Q CB 2.691 31.363 28.738 -0.111 0.000 1.286 69 Q HN 0.835 nan 8.270 nan 0.000 0.448 70 A N 2.130 124.839 122.820 -0.185 0.000 2.360 70 A HA 0.726 5.046 4.320 0.000 0.000 0.309 70 A C 0.535 178.093 177.584 -0.043 0.000 1.311 70 A CA 0.270 52.234 52.037 -0.121 0.000 0.805 70 A CB 0.243 19.121 19.000 -0.204 0.000 1.144 70 A HN 0.914 nan 8.150 nan 0.000 0.486 71 G N 2.989 111.774 108.800 -0.024 0.000 2.574 71 G HA2 -0.369 3.591 3.960 0.000 0.000 0.286 71 G HA3 -0.369 3.591 3.960 0.000 0.000 0.286 71 G C 0.464 175.349 174.900 -0.025 0.000 1.212 71 G CA 0.737 45.830 45.100 -0.010 0.000 0.979 71 G HN 0.941 nan 8.290 nan 0.000 0.557 72 N N -0.024 118.668 118.700 -0.013 0.000 2.362 72 N HA 0.367 5.107 4.740 0.000 0.000 0.204 72 N C -0.265 175.229 175.510 -0.027 0.000 1.166 72 N CA 0.065 53.105 53.050 -0.018 0.000 0.831 72 N CB 0.759 39.243 38.487 -0.006 0.000 1.008 72 N HN 0.369 nan 8.380 nan 0.000 0.472 73 V N 1.034 120.924 119.914 -0.040 0.000 2.459 73 V HA 0.190 4.310 4.120 0.000 0.000 0.295 73 V C -0.022 176.011 176.094 -0.102 0.000 1.029 73 V CA -0.905 61.362 62.300 -0.055 0.000 0.874 73 V CB 1.847 33.647 31.823 -0.039 0.000 0.985 73 V HN 0.182 nan 8.190 nan 0.000 0.438 74 Q N 4.189 123.932 119.800 -0.096 0.000 2.274 74 Q HA 0.559 4.899 4.340 0.000 0.000 0.256 74 Q C -1.409 174.498 176.000 -0.155 0.000 0.927 74 Q CA -0.486 55.242 55.803 -0.125 0.000 0.939 74 Q CB 1.139 29.821 28.738 -0.094 0.000 1.201 74 Q HN 0.702 nan 8.270 nan 0.000 0.426 75 L N 4.278 125.365 121.223 -0.228 0.000 2.282 75 L HA 0.509 4.849 4.340 0.000 0.000 0.288 75 L C 0.138 176.881 176.870 -0.212 0.000 1.033 75 L CA -0.661 54.021 54.840 -0.263 0.000 0.807 75 L CB 1.376 43.153 42.059 -0.471 0.000 1.209 75 L HN 0.620 nan 8.230 nan 0.000 0.423 76 R N 2.551 122.956 120.500 -0.158 0.000 2.340 76 R HA 0.391 4.731 4.340 0.000 0.000 0.300 76 R C -0.761 175.455 176.300 -0.138 0.000 1.069 76 R CA -0.421 55.595 56.100 -0.141 0.000 0.984 76 R CB 1.507 31.755 30.300 -0.087 0.000 1.003 76 R HN 0.469 nan 8.270 nan 0.000 0.459 77 V N 7.480 127.308 119.914 -0.143 0.000 2.407 77 V HA 0.299 4.419 4.120 0.000 0.000 0.278 77 V C 0.500 176.556 176.094 -0.063 0.000 1.037 77 V CA -0.289 61.933 62.300 -0.130 0.000 0.900 77 V CB 1.099 32.829 31.823 -0.155 0.000 0.983 77 V HN 0.911 nan 8.190 nan 0.000 0.459 78 I N 4.124 124.670 120.570 -0.041 0.000 4.050 78 I HA 0.818 4.988 4.170 0.000 0.000 0.327 78 I C 0.467 176.604 176.117 0.033 0.000 1.473 78 I CA 0.022 61.326 61.300 0.006 0.000 1.124 78 I CB 0.341 38.342 38.000 0.000 0.000 1.129 78 I HN 0.774 nan 8.210 nan 0.000 0.428 79 G N 1.602 110.424 108.800 0.038 0.000 2.556 79 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 79 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 79 G C -1.830 173.122 174.900 0.086 0.000 1.516 79 G CA -0.495 44.651 45.100 0.078 0.000 0.824 79 G HN 0.464 nan 8.290 nan 0.000 0.535 80 H N -1.397 117.622 119.070 -0.086 0.000 3.029 80 H HA 0.854 5.410 4.556 0.000 0.000 0.358 80 H C -0.807 174.478 175.328 -0.071 0.000 1.129 80 H CA -0.554 55.407 56.048 -0.144 0.000 1.230 80 H CB 1.480 31.154 29.762 -0.147 0.000 1.827 80 H HN 1.292 nan 8.280 nan 0.000 0.530 81 S N 3.168 118.779 115.700 -0.149 0.000 2.625 81 S HA 0.550 5.020 4.470 0.000 0.000 0.271 81 S C -0.930 173.627 174.600 -0.071 0.000 1.161 81 S CA -1.067 57.044 58.200 -0.149 0.000 0.820 81 S CB 2.524 65.647 63.200 -0.130 0.000 1.137 81 S HN 0.803 nan 8.310 nan 0.000 0.470 82 M N 1.833 121.407 119.600 -0.043 0.000 2.404 82 M HA 0.529 5.009 4.480 0.000 0.000 0.338 82 M C -1.154 175.137 176.300 -0.015 0.000 1.150 82 M CA -0.222 55.066 55.300 -0.019 0.000 1.016 82 M CB 1.702 34.305 32.600 0.005 0.000 1.672 82 M HN 0.864 nan 8.290 nan 0.000 0.448 83 Q N 4.785 124.578 119.800 -0.011 0.000 2.414 83 Q HA 0.294 4.634 4.340 0.000 0.000 0.256 83 Q C -0.778 175.212 176.000 -0.018 0.000 0.974 83 Q CA -0.419 55.384 55.803 0.001 0.000 0.723 83 Q CB 0.778 29.535 28.738 0.032 0.000 1.281 83 Q HN 1.110 nan 8.270 nan 0.000 0.470 84 N N 1.063 119.751 118.700 -0.020 0.000 1.222 84 N HA -0.272 4.468 4.740 0.000 0.000 0.134 84 N C 0.190 175.665 175.510 -0.058 0.000 0.787 84 N CA 1.748 54.779 53.050 -0.031 0.000 0.929 84 N CB -1.196 37.263 38.487 -0.046 0.000 1.170 84 N HN 0.695 nan 8.380 nan 0.000 0.541 85 C N 1.822 121.071 119.300 -0.086 0.000 2.578 85 C HA 0.422 4.882 4.460 0.000 0.000 0.285 85 C C 0.957 175.927 174.990 -0.033 0.000 1.297 85 C CA -0.344 58.611 59.018 -0.105 0.000 1.690 85 C CB -1.661 25.973 27.740 -0.177 0.000 1.773 85 C HN 0.155 nan 8.230 nan 0.000 0.594 86 L N 0.312 121.510 121.223 -0.041 0.000 2.319 86 L HA 0.604 4.944 4.340 0.000 0.000 0.267 86 L C -0.546 176.303 176.870 -0.035 0.000 1.011 86 L CA -0.756 54.075 54.840 -0.015 0.000 0.818 86 L CB 1.453 43.517 42.059 0.007 0.000 1.316 86 L HN -0.080 nan 8.230 nan 0.000 0.432 87 L N 1.876 123.067 121.223 -0.053 0.000 2.325 87 L HA 0.466 4.806 4.340 0.000 0.000 0.278 87 L C -0.403 176.388 176.870 -0.131 0.000 1.023 87 L CA -0.028 54.765 54.840 -0.080 0.000 0.811 87 L CB 1.352 43.354 42.059 -0.095 0.000 1.249 87 L HN 0.431 nan 8.230 nan 0.000 0.431 88 R N 5.516 125.915 120.500 -0.169 0.000 2.320 88 R HA 0.519 4.859 4.340 0.000 0.000 0.319 88 R C -1.426 174.699 176.300 -0.291 0.000 0.969 88 R CA -0.580 55.348 56.100 -0.287 0.000 0.857 88 R CB 0.963 31.134 30.300 -0.216 0.000 1.160 88 R HN 0.526 nan 8.270 nan 0.000 0.491 89 L N 3.412 124.419 121.223 -0.360 0.000 2.265 89 L HA 0.398 4.739 4.340 0.000 0.000 0.289 89 L C 0.283 176.995 176.870 -0.263 0.000 1.033 89 L CA -0.582 54.052 54.840 -0.344 0.000 0.814 89 L CB 1.334 43.124 42.059 -0.449 0.000 1.203 89 L HN 0.339 nan 8.230 nan 0.000 0.423 90 K N 3.540 123.831 120.400 -0.182 0.000 2.322 90 K HA 0.461 4.781 4.320 0.000 0.000 0.283 90 K C -0.518 176.014 176.600 -0.113 0.000 1.042 90 K CA -0.453 55.763 56.287 -0.118 0.000 0.958 90 K CB 1.095 33.551 32.500 -0.072 0.000 0.984 90 K HN 0.481 nan 8.250 nan 0.000 0.473 91 V N 0.529 120.392 119.914 -0.085 0.000 3.103 91 V HA 0.280 4.400 4.120 0.000 0.000 0.318 91 V C 0.643 176.717 176.094 -0.033 0.000 1.114 91 V CA -0.618 61.621 62.300 -0.102 0.000 1.020 91 V CB 1.610 33.312 31.823 -0.202 0.000 1.085 91 V HN 0.902 nan 8.190 nan 0.000 0.446 92 D N -0.099 120.272 120.400 -0.048 0.000 2.312 92 D HA -0.005 4.636 4.640 0.000 0.000 0.211 92 D C 0.625 176.951 176.300 0.042 0.000 0.964 92 D CA 0.880 54.876 54.000 -0.007 0.000 0.877 92 D CB -0.239 40.547 40.800 -0.022 0.000 0.924 92 D HN 0.651 nan 8.370 nan 0.000 0.515 93 T N -0.342 114.266 114.554 0.090 0.000 2.861 93 T HA 0.401 4.751 4.350 0.000 0.000 0.287 93 T C -0.764 174.161 174.700 0.375 0.000 1.003 93 T CA -0.820 61.405 62.100 0.209 0.000 0.977 93 T CB 1.907 70.929 68.868 0.256 0.000 0.996 93 T HN 0.007 nan 8.240 nan 0.000 0.448 94 S N 2.729 118.566 115.700 0.228 0.000 2.513 94 S HA 0.198 4.668 4.470 0.000 0.000 0.276 94 S C 0.314 174.888 174.600 -0.044 0.000 1.254 94 S CA -0.723 57.561 58.200 0.140 0.000 1.053 94 S CB 0.017 63.243 63.200 0.045 0.000 0.958 94 S HN 0.614 nan 8.310 nan 0.000 0.491 95 N N 5.489 123.875 118.700 -0.525 0.000 2.417 95 N HA 0.127 4.867 4.740 0.000 0.000 0.272 95 N C -1.843 173.331 175.510 -0.560 0.000 1.304 95 N CA -1.577 50.737 53.050 -1.225 0.000 0.906 95 N CB 1.025 38.363 38.487 -1.916 0.000 1.135 95 N HN 0.403 nan 8.380 nan 0.000 0.483 96 P HA -0.061 nan 4.420 nan 0.000 0.222 96 P C 0.223 177.411 177.300 -0.186 0.000 1.147 96 P CA 1.281 64.265 63.100 -0.194 0.000 0.790 96 P CB 0.292 31.928 31.700 -0.107 0.000 0.780 97 K N -1.445 118.799 120.400 -0.260 0.000 2.387 97 K HA 0.118 4.438 4.320 0.000 0.000 0.198 97 K C 0.101 176.599 176.600 -0.171 0.000 1.022 97 K CA 0.053 56.234 56.287 -0.176 0.000 1.128 97 K CB -0.206 32.204 32.500 -0.150 0.000 0.853 97 K HN 0.049 nan 8.250 nan 0.000 0.523 98 T N 4.640 119.059 114.554 -0.225 0.000 2.800 98 T HA -0.005 4.345 4.350 0.000 0.000 0.283 98 T C -1.913 172.778 174.700 -0.015 0.000 0.999 98 T CA -0.573 61.441 62.100 -0.144 0.000 1.176 98 T CB 0.234 69.025 68.868 -0.127 0.000 0.973 98 T HN 0.183 nan 8.240 nan 0.000 0.519 99 P HA 0.335 nan 4.420 nan 0.000 0.280 99 P C -0.475 176.931 177.300 0.177 0.000 1.272 99 P CA -0.924 62.222 63.100 0.077 0.000 0.819 99 P CB 1.044 32.773 31.700 0.049 0.000 1.122 100 K N 0.880 121.334 120.400 0.090 0.000 2.448 100 K HA 0.174 4.494 4.320 0.000 0.000 0.278 100 K C -0.121 176.558 176.600 0.131 0.000 1.009 100 K CA 0.641 56.958 56.287 0.049 0.000 0.995 100 K CB -0.147 32.341 32.500 -0.021 0.000 0.917 100 K HN 0.551 nan 8.250 nan 0.000 0.481 101 Y N -0.943 119.341 120.300 -0.028 0.000 2.670 101 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 101 Y C -1.383 174.500 175.900 -0.029 0.000 1.185 101 Y CA -1.431 56.670 58.100 0.003 0.000 1.053 101 Y CB 1.443 40.017 38.460 0.190 0.000 1.298 101 Y HN 0.340 nan 8.280 nan 0.000 0.459 102 K N 1.251 121.731 120.400 0.134 0.000 2.512 102 K HA 0.521 4.841 4.320 0.000 0.000 0.263 102 K C -2.034 174.840 176.600 0.456 0.000 0.966 102 K CA -0.680 55.637 56.287 0.049 0.000 0.851 102 K CB 2.798 35.305 32.500 0.011 0.000 1.395 102 K HN 0.664 nan 8.250 nan 0.000 0.440 103 F N 2.165 122.213 119.950 0.162 0.000 2.411 103 F HA 0.486 5.013 4.527 0.000 0.000 0.352 103 F C 0.127 175.975 175.800 0.079 0.000 1.123 103 F CA -1.179 56.909 58.000 0.146 0.000 1.044 103 F CB 1.769 40.815 39.000 0.076 0.000 1.135 103 F HN 0.189 nan 8.300 nan 0.000 0.461 104 V N 1.861 121.929 119.914 0.255 0.000 3.040 104 V HA 0.634 4.754 4.120 0.000 0.000 0.312 104 V C -1.136 175.046 176.094 0.147 0.000 1.115 104 V CA -1.173 61.222 62.300 0.158 0.000 0.998 104 V CB 2.127 34.016 31.823 0.110 0.000 1.042 104 V HN 0.843 nan 8.190 nan 0.000 0.433 105 R N 2.776 123.362 120.500 0.142 0.000 2.295 105 R HA 0.742 5.082 4.340 0.000 0.000 0.324 105 R C -0.291 176.144 176.300 0.224 0.000 0.968 105 R CA -0.620 55.611 56.100 0.217 0.000 0.837 105 R CB 1.254 31.636 30.300 0.137 0.000 1.133 105 R HN 0.966 nan 8.270 nan 0.000 0.450 106 I N -0.047 120.679 120.570 0.261 0.000 2.918 106 I HA 0.460 4.630 4.170 0.000 0.000 0.316 106 I C -0.530 175.685 176.117 0.163 0.000 1.001 106 I CA -1.123 60.251 61.300 0.124 0.000 1.142 106 I CB 1.546 39.549 38.000 0.004 0.000 1.356 106 I HN 0.397 nan 8.210 nan 0.000 0.524 107 Q N 1.143 121.005 119.800 0.103 0.000 2.359 107 Q HA 0.566 4.906 4.340 0.000 0.000 0.275 107 Q C -2.551 173.462 176.000 0.021 0.000 1.082 107 Q CA -2.216 53.654 55.803 0.112 0.000 0.849 107 Q CB 0.987 29.792 28.738 0.112 0.000 1.377 107 Q HN 0.418 nan 8.270 nan 0.000 0.452 108 P HA 0.064 nan 4.420 nan 0.000 0.265 108 P C 0.580 177.846 177.300 -0.057 0.000 1.187 108 P CA 1.463 64.483 63.100 -0.134 0.000 0.766 108 P CB 0.369 31.900 31.700 -0.283 0.000 0.820 109 G N 1.492 110.258 108.800 -0.057 0.000 2.308 109 G HA2 -0.218 3.742 3.960 0.000 0.000 0.221 109 G HA3 -0.218 3.742 3.960 0.000 0.000 0.221 109 G C 0.100 174.989 174.900 -0.018 0.000 1.032 109 G CA -0.386 44.683 45.100 -0.052 0.000 0.623 109 G HN 0.572 nan 8.290 nan 0.000 0.506 110 Q N 1.608 121.419 119.800 0.019 0.000 2.394 110 Q HA 0.498 4.838 4.340 0.000 0.000 0.248 110 Q C 0.659 176.721 176.000 0.104 0.000 0.992 110 Q CA 0.696 56.539 55.803 0.066 0.000 0.888 110 Q CB 0.866 29.654 28.738 0.084 0.000 1.257 110 Q HN 0.570 nan 8.270 nan 0.000 0.462 111 T N -1.065 113.556 114.554 0.112 0.000 2.944 111 T HA 0.780 5.130 4.350 0.000 0.000 0.284 111 T C -0.471 174.365 174.700 0.228 0.000 1.010 111 T CA -0.736 61.399 62.100 0.058 0.000 1.025 111 T CB 0.705 69.578 68.868 0.008 0.000 1.079 111 T HN 0.542 nan 8.240 nan 0.000 0.516 112 F N -2.293 117.628 119.950 -0.048 0.000 2.770 112 F HA 0.704 5.231 4.527 0.000 0.000 0.313 112 F C -0.927 174.757 175.800 -0.193 0.000 1.154 112 F CA -1.307 56.641 58.000 -0.087 0.000 0.923 112 F CB 0.792 39.738 39.000 -0.091 0.000 1.301 112 F HN 0.582 nan 8.300 nan 0.000 0.449 113 S N 0.861 116.446 115.700 -0.192 0.000 2.585 113 S HA 0.766 5.236 4.470 0.000 0.000 0.277 113 S C -0.812 173.610 174.600 -0.297 0.000 1.241 113 S CA -0.693 57.251 58.200 -0.428 0.000 1.041 113 S CB 1.768 64.538 63.200 -0.717 0.000 0.987 113 S HN 0.552 nan 8.310 nan 0.000 0.512 114 V N 3.097 122.821 119.914 -0.317 0.000 2.531 114 V HA 0.397 4.517 4.120 0.000 0.000 0.301 114 V C -0.910 175.204 176.094 0.033 0.000 1.034 114 V CA -0.724 61.492 62.300 -0.141 0.000 0.865 114 V CB 1.619 33.031 31.823 -0.686 0.000 0.995 114 V HN 0.682 nan 8.190 nan 0.000 0.424 115 L N 5.470 126.876 121.223 0.306 0.000 2.272 115 L HA 0.781 5.121 4.340 0.000 0.000 0.284 115 L C 0.485 177.457 176.870 0.171 0.000 1.045 115 L CA -0.187 54.804 54.840 0.251 0.000 0.842 115 L CB 0.666 42.887 42.059 0.270 0.000 1.224 115 L HN 0.747 nan 8.230 nan 0.000 0.430 116 A N 4.765 127.654 122.820 0.115 0.000 2.362 116 A HA 0.570 4.890 4.320 0.000 0.000 0.276 116 A C 0.088 177.655 177.584 -0.029 0.000 1.153 116 A CA -0.359 51.664 52.037 -0.024 0.000 0.813 116 A CB 0.022 18.966 19.000 -0.093 0.000 1.081 116 A HN 0.852 nan 8.150 nan 0.000 0.507 117 C N 0.008 119.273 119.300 -0.059 0.000 2.924 117 C HA 0.894 5.354 4.460 0.000 0.000 0.399 117 C C -0.873 174.140 174.990 0.039 0.000 1.795 117 C CA -0.147 58.862 59.018 -0.014 0.000 1.685 117 C CB 1.245 28.969 27.740 -0.028 0.000 2.218 117 C HN 1.069 nan 8.230 nan 0.000 0.474 118 Y N 0.710 120.989 120.300 -0.035 0.000 2.221 118 Y HA 0.323 4.873 4.550 0.000 0.000 0.317 118 Y C -0.672 175.222 175.900 -0.009 0.000 1.196 118 Y CA -0.986 57.100 58.100 -0.024 0.000 1.493 118 Y CB -1.124 37.319 38.460 -0.029 0.000 1.268 118 Y HN 0.763 nan 8.280 nan 0.000 0.402 119 N N 3.111 121.667 118.700 -0.240 0.000 2.753 119 N HA -0.104 4.636 4.740 0.000 0.000 0.252 119 N C 1.038 176.353 175.510 -0.325 0.000 1.071 119 N CA 1.900 54.789 53.050 -0.268 0.000 0.690 119 N CB -1.351 37.009 38.487 -0.213 0.000 0.906 119 N HN 2.050 nan 8.380 nan 0.000 0.552 120 G N -1.581 107.087 108.800 -0.220 0.000 2.186 120 G HA2 -0.332 3.628 3.960 0.000 0.000 0.266 120 G HA3 -0.332 3.628 3.960 0.000 0.000 0.266 120 G C 0.058 174.846 174.900 -0.185 0.000 0.982 120 G CA 0.745 45.746 45.100 -0.164 0.000 0.670 120 G HN 0.776 nan 8.290 nan 0.000 0.533 121 S N 1.548 117.056 115.700 -0.319 0.000 2.532 121 S HA 0.576 5.046 4.470 0.000 0.000 0.318 121 S C -2.357 172.160 174.600 -0.138 0.000 1.083 121 S CA -1.154 56.876 58.200 -0.285 0.000 1.131 121 S CB 1.540 64.428 63.200 -0.521 0.000 0.973 121 S HN 0.140 nan 8.310 nan 0.000 0.468 122 P HA 0.082 nan 4.420 nan 0.000 0.262 122 P C 0.175 177.513 177.300 0.064 0.000 1.199 122 P CA 0.202 63.317 63.100 0.024 0.000 0.763 122 P CB 0.732 32.453 31.700 0.035 0.000 0.790 123 S N 2.009 117.763 115.700 0.090 0.000 2.649 123 S HA 0.446 4.916 4.470 0.000 0.000 0.246 123 S C 0.674 175.328 174.600 0.090 0.000 1.057 123 S CA 0.084 58.352 58.200 0.112 0.000 1.051 123 S CB 0.264 63.571 63.200 0.178 0.000 1.018 123 S HN 0.511 nan 8.310 nan 0.000 0.569 124 G N 0.432 109.288 108.800 0.093 0.000 2.704 124 G HA2 0.606 4.566 3.960 0.000 0.000 0.293 124 G HA3 0.606 4.566 3.960 0.000 0.000 0.293 124 G C -2.062 172.932 174.900 0.157 0.000 1.421 124 G CA -0.437 44.733 45.100 0.116 0.000 0.870 124 G HN 0.762 nan 8.290 nan 0.000 0.492 125 V N 1.226 121.247 119.914 0.179 0.000 2.760 125 V HA 0.902 5.022 4.120 0.000 0.000 0.309 125 V C -1.498 174.726 176.094 0.216 0.000 1.077 125 V CA -0.831 61.575 62.300 0.176 0.000 0.910 125 V CB 1.380 33.301 31.823 0.163 0.000 1.008 125 V HN 1.347 nan 8.190 nan 0.000 0.424 126 Y N 3.083 123.426 120.300 0.071 0.000 2.655 126 Y HA 0.864 5.414 4.550 0.000 0.000 0.336 126 Y C -0.962 174.903 175.900 -0.058 0.000 1.154 126 Y CA -1.236 56.867 58.100 0.005 0.000 1.055 126 Y CB 1.648 40.114 38.460 0.010 0.000 1.295 126 Y HN 0.606 nan 8.280 nan 0.000 0.465 127 Q N 1.710 121.548 119.800 0.063 0.000 2.312 127 Q HA 0.740 5.080 4.340 0.000 0.000 0.263 127 Q C -0.939 175.031 176.000 -0.049 0.000 0.995 127 Q CA -0.434 55.308 55.803 -0.101 0.000 0.853 127 Q CB 1.646 30.326 28.738 -0.096 0.000 1.300 127 Q HN 1.084 nan 8.270 nan 0.000 0.448 128 C N 0.610 119.744 119.300 -0.277 0.000 3.336 128 C HA 1.060 5.520 4.460 0.000 0.000 0.339 128 C C -1.061 173.663 174.990 -0.445 0.000 1.468 128 C CA -0.479 58.371 59.018 -0.280 0.000 1.287 128 C CB 1.000 28.610 27.740 -0.216 0.000 1.682 128 C HN 0.979 nan 8.230 nan 0.000 0.451 129 A N 0.953 123.583 122.820 -0.317 0.000 2.413 129 A HA 0.817 5.137 4.320 0.000 0.000 0.307 129 A C -0.550 176.923 177.584 -0.186 0.000 1.087 129 A CA -0.496 51.401 52.037 -0.233 0.000 0.750 129 A CB 1.357 20.291 19.000 -0.111 0.000 1.296 129 A HN 1.690 nan 8.150 nan 0.000 0.423 130 M N 2.547 122.121 119.600 -0.043 0.000 2.188 130 M HA 0.328 4.808 4.480 0.000 0.000 0.354 130 M C 0.244 176.514 176.300 -0.049 0.000 1.342 130 M CA 0.080 55.381 55.300 0.002 0.000 1.117 130 M CB 0.395 33.008 32.600 0.022 0.000 1.670 130 M HN 0.643 nan 8.290 nan 0.000 0.466 131 R N 4.762 125.238 120.500 -0.039 0.000 2.637 131 R HA 0.241 4.581 4.340 0.000 0.000 0.269 131 R C -1.936 174.326 176.300 -0.062 0.000 1.089 131 R CA -1.560 54.512 56.100 -0.048 0.000 1.177 131 R CB -0.478 29.806 30.300 -0.027 0.000 1.091 131 R HN 0.507 nan 8.270 nan 0.000 0.540 132 P HA -0.120 nan 4.420 nan 0.000 0.221 132 P C 0.297 177.565 177.300 -0.054 0.000 1.145 132 P CA 1.233 64.289 63.100 -0.073 0.000 0.795 132 P CB 0.072 31.753 31.700 -0.032 0.000 0.775 133 N N -1.794 116.929 118.700 0.039 0.000 2.322 133 N HA -0.071 4.669 4.740 0.000 0.000 0.216 133 N C 0.103 175.816 175.510 0.337 0.000 1.144 133 N CA -0.385 52.768 53.050 0.171 0.000 0.830 133 N CB -1.396 37.207 38.487 0.194 0.000 1.034 133 N HN 0.195 nan 8.380 nan 0.000 0.484 134 H N -1.903 117.289 119.070 0.203 0.000 3.047 134 H HA -0.171 4.385 4.556 0.000 0.000 0.263 134 H C -0.083 175.477 175.328 0.387 0.000 1.168 134 H CA 1.450 57.670 56.048 0.286 0.000 1.152 134 H CB -2.099 27.843 29.762 0.300 0.000 1.278 134 H HN 0.675 nan 8.280 nan 0.000 0.339 135 T N -1.754 113.003 114.554 0.338 0.000 2.922 135 T HA 0.714 5.064 4.350 0.000 0.000 0.281 135 T C 0.289 175.056 174.700 0.112 0.000 1.005 135 T CA -0.889 61.360 62.100 0.248 0.000 0.982 135 T CB 2.558 71.505 68.868 0.133 0.000 1.158 135 T HN 0.076 nan 8.240 nan 0.000 0.566 136 I N 0.203 120.811 120.570 0.063 0.000 2.619 136 I HA 0.365 4.535 4.170 0.000 0.000 0.292 136 I C -0.377 175.645 176.117 -0.157 0.000 1.100 136 I CA -0.680 60.596 61.300 -0.040 0.000 1.043 136 I CB 2.515 40.491 38.000 -0.039 0.000 1.239 136 I HN 0.631 nan 8.210 nan 0.000 0.420 137 K N 4.442 124.731 120.400 -0.185 0.000 2.231 137 K HA 0.564 4.884 4.320 0.000 0.000 0.275 137 K C 0.062 176.479 176.600 -0.305 0.000 1.105 137 K CA -0.311 55.811 56.287 -0.274 0.000 0.931 137 K CB 0.741 33.123 32.500 -0.197 0.000 1.296 137 K HN 0.807 nan 8.250 nan 0.000 0.446 138 G N 0.419 108.907 108.800 -0.521 0.000 2.417 138 G HA2 0.180 4.140 3.960 0.000 0.000 0.334 138 G HA3 0.180 4.140 3.960 0.000 0.000 0.334 138 G C -0.845 173.963 174.900 -0.153 0.000 1.150 138 G CA -0.538 44.383 45.100 -0.299 0.000 0.923 138 G HN 0.359 nan 8.290 nan 0.000 0.485 139 S N 0.653 116.378 115.700 0.041 0.000 2.404 139 S HA 0.615 5.085 4.470 0.000 0.000 0.309 139 S C -1.059 173.919 174.600 0.630 0.000 1.076 139 S CA -0.628 57.660 58.200 0.147 0.000 1.095 139 S CB -0.299 62.877 63.200 -0.040 0.000 0.972 139 S HN 0.253 nan 8.310 nan 0.000 0.484 140 F N 4.284 124.322 119.950 0.147 0.000 2.508 140 F HA 0.519 5.047 4.527 0.000 0.000 0.325 140 F C 0.306 176.148 175.800 0.069 0.000 1.090 140 F CA -1.490 56.578 58.000 0.113 0.000 0.945 140 F CB 1.467 40.488 39.000 0.034 0.000 1.156 140 F HN 0.514 nan 8.300 nan 0.000 0.463 141 L N 2.720 123.987 121.223 0.074 0.000 2.584 141 L HA 0.348 4.688 4.340 0.000 0.000 0.153 141 L C -0.513 176.407 176.870 0.083 0.000 1.336 141 L CA 0.269 55.127 54.840 0.029 0.000 2.295 141 L CB -0.040 41.991 42.059 -0.048 0.000 2.581 141 L HN 0.746 nan 8.230 nan 0.000 0.640 142 N N -1.632 117.105 118.700 0.061 0.000 2.242 142 N HA 0.560 5.300 4.740 0.000 0.000 0.292 142 N C -0.191 175.387 175.510 0.114 0.000 1.125 142 N CA -0.314 52.794 53.050 0.097 0.000 0.783 142 N CB 1.524 40.053 38.487 0.070 0.000 1.558 142 N HN 0.947 nan 8.380 nan 0.000 0.472 143 G N -0.506 108.380 108.800 0.144 0.000 2.198 143 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 143 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 143 G C 0.392 175.370 174.900 0.129 0.000 1.042 143 G CA 0.522 45.712 45.100 0.151 0.000 0.791 143 G HN 0.738 nan 8.290 nan 0.000 0.502 144 S N -1.368 114.405 115.700 0.122 0.000 2.539 144 S HA 0.234 4.704 4.470 0.000 0.000 0.221 144 S C 1.543 176.275 174.600 0.221 0.000 0.987 144 S CA 0.570 58.800 58.200 0.050 0.000 0.929 144 S CB -0.169 62.860 63.200 -0.284 0.000 0.832 144 S HN 0.758 nan 8.310 nan 0.000 0.492 145 C N 2.294 121.789 119.300 0.325 0.000 2.633 145 C HA 0.536 4.996 4.460 0.000 0.000 0.415 145 C C 1.736 176.781 174.990 0.091 0.000 1.393 145 C CA 0.246 59.461 59.018 0.327 0.000 1.700 145 C CB -0.958 26.896 27.740 0.191 0.000 2.541 145 C HN 0.764 nan 8.230 nan 0.000 0.603 146 G N 2.791 111.623 108.800 0.053 0.000 2.138 146 G HA2 -0.151 3.809 3.960 0.000 0.000 0.193 146 G HA3 -0.151 3.809 3.960 0.000 0.000 0.193 146 G C 0.059 174.998 174.900 0.064 0.000 0.998 146 G CA 0.151 45.231 45.100 -0.032 0.000 0.668 146 G HN 1.200 nan 8.290 nan 0.000 0.516 147 S N -0.838 114.980 115.700 0.197 0.000 2.584 147 S HA 0.767 5.237 4.470 0.000 0.000 0.273 147 S C 0.274 175.056 174.600 0.304 0.000 1.311 147 S CA 0.050 58.397 58.200 0.245 0.000 1.034 147 S CB 2.458 65.861 63.200 0.339 0.000 0.939 147 S HN 1.752 nan 8.310 nan 0.000 0.513 148 V N 2.148 122.252 119.914 0.317 0.000 2.815 148 V HA 0.890 5.010 4.120 0.000 0.000 0.314 148 V C 0.289 176.730 176.094 0.578 0.000 1.064 148 V CA -0.070 62.456 62.300 0.376 0.000 0.952 148 V CB 1.695 33.678 31.823 0.266 0.000 1.020 148 V HN 1.242 nan 8.190 nan 0.000 0.439 149 G N 4.319 113.482 108.800 0.605 0.000 2.416 149 G HA2 0.802 4.762 3.960 0.000 0.000 0.329 149 G HA3 0.802 4.762 3.960 0.000 0.000 0.329 149 G C -1.268 173.931 174.900 0.498 0.000 1.173 149 G CA -0.468 44.977 45.100 0.575 0.000 0.929 149 G HN 1.372 nan 8.290 nan 0.000 0.475 150 F N -0.632 119.468 119.950 0.250 0.000 2.773 150 F HA 0.634 5.161 4.527 0.000 0.000 0.314 150 F C -1.237 174.600 175.800 0.063 0.000 1.160 150 F CA -1.548 56.480 58.000 0.048 0.000 0.920 150 F CB 1.405 40.322 39.000 -0.137 0.000 1.323 150 F HN 0.347 nan 8.300 nan 0.000 0.457 151 N N 1.107 119.799 118.700 -0.015 0.000 2.265 151 N HA 0.567 5.307 4.740 0.000 0.000 0.300 151 N C -1.780 173.467 175.510 -0.438 0.000 1.148 151 N CA -0.438 52.451 53.050 -0.269 0.000 0.772 151 N CB 2.727 41.194 38.487 -0.033 0.000 1.434 151 N HN 0.464 nan 8.380 nan 0.000 0.481 152 I N 1.589 121.475 120.570 -1.140 0.000 2.382 152 I HA 0.260 4.430 4.170 0.000 0.000 0.286 152 I C -0.581 175.316 176.117 -0.368 0.000 1.002 152 I CA -0.560 60.350 61.300 -0.651 0.000 1.135 152 I CB 0.925 38.608 38.000 -0.529 0.000 1.288 152 I HN 0.312 nan 8.210 nan 0.000 0.448 153 D N 6.540 126.898 120.400 -0.070 0.000 2.477 153 D HA 0.493 5.133 4.640 0.000 0.000 0.239 153 D C -0.233 176.270 176.300 0.337 0.000 1.102 153 D CA 0.145 54.246 54.000 0.169 0.000 0.901 153 D CB 0.642 41.521 40.800 0.132 0.000 1.026 153 D HN 0.348 nan 8.370 nan 0.000 0.515 154 Y N 1.069 121.379 120.300 0.017 0.000 2.864 154 Y HA -0.398 4.152 4.550 0.000 0.000 0.468 154 Y C 1.421 177.323 175.900 0.004 0.000 1.184 154 Y CA 1.426 59.539 58.100 0.021 0.000 2.582 154 Y CB -1.105 37.363 38.460 0.014 0.000 1.206 154 Y HN 0.489 nan 8.280 nan 0.000 0.625 155 D N -0.501 120.025 120.400 0.210 0.000 2.469 155 D HA 0.240 4.880 4.640 0.000 0.000 0.213 155 D C 0.087 176.412 176.300 0.040 0.000 1.135 155 D CA 0.633 54.688 54.000 0.092 0.000 0.834 155 D CB -0.337 40.513 40.800 0.084 0.000 1.009 155 D HN 0.359 nan 8.370 nan 0.000 0.507 156 C N 1.658 120.980 119.300 0.036 0.000 2.307 156 C HA 0.595 5.055 4.460 0.000 0.000 0.340 156 C C 0.030 174.981 174.990 -0.064 0.000 1.275 156 C CA -0.367 58.641 59.018 -0.016 0.000 1.811 156 C CB 0.019 27.735 27.740 -0.039 0.000 2.372 156 C HN 0.102 nan 8.230 nan 0.000 0.531 157 V N 6.883 126.741 119.914 -0.093 0.000 2.406 157 V HA 0.314 4.434 4.120 0.000 0.000 0.272 157 V C 0.480 176.420 176.094 -0.256 0.000 1.043 157 V CA 0.165 62.308 62.300 -0.261 0.000 0.915 157 V CB 1.493 33.006 31.823 -0.516 0.000 0.988 157 V HN 0.954 nan 8.190 nan 0.000 0.466 158 S N 5.616 121.186 115.700 -0.217 0.000 2.434 158 S HA 0.546 5.016 4.470 0.000 0.000 0.318 158 S C -0.454 174.114 174.600 -0.054 0.000 1.062 158 S CA -0.329 57.836 58.200 -0.059 0.000 1.116 158 S CB -0.114 63.082 63.200 -0.008 0.000 0.977 158 S HN 0.451 nan 8.310 nan 0.000 0.480 159 F N 2.116 122.207 119.950 0.235 0.000 2.438 159 F HA 0.223 4.750 4.527 0.000 0.000 0.356 159 F C 1.528 177.363 175.800 0.059 0.000 1.099 159 F CA -0.868 57.224 58.000 0.154 0.000 1.185 159 F CB 0.461 39.511 39.000 0.082 0.000 1.115 159 F HN 0.699 nan 8.300 nan 0.000 0.526 160 C N 1.897 121.301 119.300 0.174 0.000 3.559 160 C HA 0.461 4.921 4.460 0.000 0.000 0.314 160 C C -0.393 174.652 174.990 0.092 0.000 1.419 160 C CA -0.719 58.334 59.018 0.059 0.000 1.775 160 C CB -1.261 26.424 27.740 -0.091 0.000 2.430 160 C HN 0.736 nan 8.230 nan 0.000 0.686 161 Y N 0.603 120.842 120.300 -0.102 0.000 2.592 161 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 161 Y C -1.344 174.589 175.900 0.055 0.000 1.136 161 Y CA -1.076 57.000 58.100 -0.039 0.000 1.042 161 Y CB 1.508 39.773 38.460 -0.324 0.000 1.325 161 Y HN 0.249 nan 8.280 nan 0.000 0.457 162 M N 5.109 124.332 119.600 -0.629 0.000 2.271 162 M HA 0.318 4.798 4.480 0.000 0.000 0.285 162 M C -2.015 173.887 176.300 -0.664 0.000 1.059 162 M CA -0.691 54.358 55.300 -0.418 0.000 0.940 162 M CB 1.261 33.702 32.600 -0.266 0.000 1.636 162 M HN 0.974 nan 8.290 nan 0.000 0.460 163 H N 3.036 121.908 119.070 -0.330 0.000 2.732 163 H HA 0.283 4.839 4.556 0.000 0.000 0.351 163 H C -0.337 174.951 175.328 -0.066 0.000 1.090 163 H CA 1.224 57.231 56.048 -0.067 0.000 1.431 163 H CB 0.658 30.608 29.762 0.314 0.000 1.447 163 H HN 0.699 nan 8.280 nan 0.000 0.582 164 H N 2.711 121.340 119.070 -0.735 0.000 2.067 164 H HA 0.166 4.722 4.556 0.000 0.000 0.220 164 H C -0.024 175.086 175.328 -0.362 0.000 0.883 164 H CA 0.024 55.875 56.048 -0.328 0.000 1.042 164 H CB 0.714 30.411 29.762 -0.108 0.000 1.305 164 H HN 0.426 nan 8.280 nan 0.000 0.430 165 M N 0.936 120.392 119.600 -0.240 0.000 2.662 165 M HA 0.280 4.760 4.480 0.000 0.000 0.310 165 M C -0.304 176.031 176.300 0.059 0.000 1.204 165 M CA -0.516 54.752 55.300 -0.052 0.000 0.891 165 M CB 2.605 35.247 32.600 0.070 0.000 1.732 165 M HN 0.118 nan 8.290 nan 0.000 0.467 166 E N 1.783 122.044 120.200 0.103 0.000 2.158 166 E HA 0.505 4.855 4.350 0.000 0.000 0.271 166 E C -1.445 175.206 176.600 0.085 0.000 0.911 166 E CA -0.633 55.876 56.400 0.181 0.000 0.767 166 E CB 1.432 31.239 29.700 0.179 0.000 1.120 166 E HN 0.370 nan 8.360 nan 0.000 0.405 167 L N 5.808 127.062 121.223 0.052 0.000 2.469 167 L HA 0.311 4.651 4.340 0.000 0.000 0.253 167 L C -1.234 175.636 176.870 -0.000 0.000 1.143 167 L CA -2.039 52.780 54.840 -0.035 0.000 0.804 167 L CB -0.064 41.913 42.059 -0.137 0.000 1.214 167 L HN 0.552 nan 8.230 nan 0.000 0.476 168 P HA -0.171 nan 4.420 nan 0.000 0.213 168 P C 1.150 178.454 177.300 0.007 0.000 1.176 168 P CA 1.796 64.900 63.100 0.006 0.000 0.919 168 P CB -0.136 31.569 31.700 0.008 0.000 0.791 169 T N -1.491 113.062 114.554 -0.001 0.000 2.969 169 T HA 0.009 4.359 4.350 0.000 0.000 0.271 169 T C 1.544 176.236 174.700 -0.014 0.000 1.127 169 T CA 1.615 63.711 62.100 -0.007 0.000 1.102 169 T CB -1.030 67.832 68.868 -0.011 0.000 0.855 169 T HN 0.504 nan 8.240 nan 0.000 0.536 170 G N 0.144 108.943 108.800 -0.001 0.000 2.175 170 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 170 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 170 G C 0.296 175.169 174.900 -0.045 0.000 0.982 170 G CA 0.112 45.216 45.100 0.007 0.000 0.641 170 G HN 0.631 nan 8.290 nan 0.000 0.527 171 V N 0.581 120.455 119.914 -0.067 0.000 3.170 171 V HA 0.711 4.832 4.120 0.000 0.000 0.309 171 V C 0.669 176.757 176.094 -0.010 0.000 1.071 171 V CA -0.573 61.631 62.300 -0.161 0.000 1.063 171 V CB 1.133 32.889 31.823 -0.112 0.000 1.123 171 V HN 0.416 nan 8.190 nan 0.000 0.464 172 H N 1.661 120.719 119.070 -0.020 0.000 2.567 172 H HA 0.785 5.341 4.556 0.000 0.000 0.345 172 H C -0.280 175.143 175.328 0.158 0.000 1.169 172 H CA -0.419 55.684 56.048 0.091 0.000 1.227 172 H CB 1.804 31.603 29.762 0.063 0.000 1.607 172 H HN 0.885 nan 8.280 nan 0.000 0.534 173 A N 1.179 124.228 122.820 0.380 0.000 2.475 173 A HA 0.777 5.097 4.320 0.000 0.000 0.301 173 A C -0.429 177.438 177.584 0.471 0.000 1.059 173 A CA -0.007 52.284 52.037 0.423 0.000 0.710 173 A CB 1.887 20.995 19.000 0.180 0.000 1.288 173 A HN 0.857 nan 8.150 nan 0.000 0.408 174 G N -0.647 108.427 108.800 0.458 0.000 2.634 174 G HA2 0.788 4.748 3.960 0.000 0.000 0.309 174 G HA3 0.788 4.748 3.960 0.000 0.000 0.309 174 G C -0.447 174.217 174.900 -0.394 0.000 1.299 174 G CA 0.370 45.385 45.100 -0.141 0.000 0.798 174 G HN 1.622 nan 8.290 nan 0.000 0.490 175 T N -1.971 112.240 114.554 -0.572 0.000 2.858 175 T HA 0.670 5.020 4.350 0.000 0.000 0.285 175 T C -0.480 174.031 174.700 -0.315 0.000 1.052 175 T CA -0.036 61.724 62.100 -0.567 0.000 1.009 175 T CB 1.872 70.278 68.868 -0.771 0.000 1.241 175 T HN 0.762 nan 8.240 nan 0.000 0.542 176 D N 0.139 120.252 120.400 -0.477 0.000 2.440 176 D HA 0.182 4.822 4.640 0.000 0.000 0.269 176 D C 0.920 177.025 176.300 -0.326 0.000 1.249 176 D CA -0.999 52.832 54.000 -0.282 0.000 1.055 176 D CB 0.104 40.710 40.800 -0.324 0.000 1.104 176 D HN 0.282 nan 8.370 nan 0.000 0.561 177 L N -0.455 120.515 121.223 -0.421 0.000 2.627 177 L HA 0.120 4.460 4.340 0.000 0.000 0.232 177 L C 0.804 177.343 176.870 -0.551 0.000 1.150 177 L CA 0.871 55.253 54.840 -0.763 0.000 0.917 177 L CB -1.226 39.822 42.059 -1.685 0.000 1.104 177 L HN 0.508 nan 8.230 nan 0.000 0.445 178 E N -1.081 118.956 120.200 -0.271 0.000 2.526 178 E HA 0.221 4.571 4.350 0.000 0.000 0.208 178 E C 1.302 177.831 176.600 -0.118 0.000 0.997 178 E CA 0.448 56.785 56.400 -0.104 0.000 0.961 178 E CB 0.694 30.372 29.700 -0.037 0.000 1.030 178 E HN 0.405 nan 8.360 nan 0.000 0.483 179 G N 2.259 110.941 108.800 -0.197 0.000 2.176 179 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 179 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 179 G C 0.144 174.889 174.900 -0.258 0.000 0.979 179 G CA 0.014 44.991 45.100 -0.206 0.000 0.641 179 G HN 0.134 nan 8.290 nan 0.000 0.530 180 K N 0.202 120.452 120.400 -0.249 0.000 2.297 180 K HA 0.517 4.837 4.320 0.000 0.000 0.286 180 K C 0.129 176.542 176.600 -0.312 0.000 1.053 180 K CA -0.679 55.486 56.287 -0.204 0.000 0.940 180 K CB 0.642 33.042 32.500 -0.166 0.000 1.019 180 K HN 0.091 nan 8.250 nan 0.000 0.475 181 F N 1.937 121.741 119.950 -0.244 0.000 2.545 181 F HA -0.006 4.521 4.527 0.000 0.000 0.348 181 F C 0.482 176.175 175.800 -0.180 0.000 1.163 181 F CA 0.363 58.258 58.000 -0.175 0.000 1.331 181 F CB 0.298 39.270 39.000 -0.047 0.000 1.138 181 F HN 0.370 nan 8.300 nan 0.000 0.602 182 Y N 1.496 121.981 120.300 0.307 0.000 2.313 182 Y HA 0.495 5.045 4.550 0.000 0.000 0.332 182 Y C 0.699 176.738 175.900 0.232 0.000 1.071 182 Y CA -0.081 58.182 58.100 0.271 0.000 1.169 182 Y CB 0.880 39.587 38.460 0.413 0.000 1.192 182 Y HN 0.818 nan 8.280 nan 0.000 0.487 183 G N 4.279 112.976 108.800 -0.171 0.000 2.756 183 G HA2 -0.147 3.813 3.960 0.000 0.000 0.678 183 G HA3 -0.147 3.813 3.960 0.000 0.000 0.678 183 G C -2.758 171.741 174.900 -0.668 0.000 1.349 183 G CA -1.078 43.699 45.100 -0.540 0.000 0.847 183 G HN 0.539 nan 8.290 nan 0.000 0.548 184 P HA 0.462 nan 4.420 nan 0.000 0.212 184 P C -0.780 176.096 177.300 -0.706 0.000 1.816 184 P CA 0.051 62.747 63.100 -0.673 0.000 0.944 184 P CB -0.626 30.785 31.700 -0.482 0.000 1.896 185 F N 0.237 120.072 119.950 -0.192 0.000 2.598 185 F HA 0.582 5.109 4.527 0.000 0.000 0.327 185 F C 0.666 175.996 175.800 -0.783 0.000 1.057 185 F CA -1.421 56.350 58.000 -0.382 0.000 0.957 185 F CB 1.531 40.340 39.000 -0.318 0.000 1.278 185 F HN -0.116 nan 8.300 nan 0.000 0.484 186 V N -1.921 117.644 119.914 -0.582 0.000 3.130 186 V HA 0.586 4.706 4.120 0.000 0.000 0.310 186 V C -1.217 174.564 176.094 -0.521 0.000 1.158 186 V CA -1.141 60.754 62.300 -0.676 0.000 1.029 186 V CB 2.011 33.702 31.823 -0.221 0.000 1.057 186 V HN 0.718 nan 8.190 nan 0.000 0.436 187 D N 1.561 121.871 120.400 -0.151 0.000 2.619 187 D HA 0.372 5.012 4.640 0.000 0.000 0.224 187 D C 0.110 176.512 176.300 0.170 0.000 1.133 187 D CA -0.142 53.957 54.000 0.165 0.000 1.017 187 D CB -0.389 40.667 40.800 0.427 0.000 1.077 187 D HN 0.736 nan 8.370 nan 0.000 0.503 188 R N 0.216 120.740 120.500 0.040 0.000 2.680 188 R HA 0.303 4.643 4.340 0.000 0.000 0.269 188 R C -0.738 175.556 176.300 -0.010 0.000 1.026 188 R CA -0.937 55.178 56.100 0.025 0.000 0.889 188 R CB 1.210 31.523 30.300 0.020 0.000 1.241 188 R HN 0.020 nan 8.270 nan 0.000 0.463 189 Q N 2.137 121.931 119.800 -0.011 0.000 2.337 189 Q HA 0.251 4.591 4.340 0.000 0.000 0.255 189 Q C -0.206 175.789 176.000 -0.008 0.000 0.997 189 Q CA 0.220 56.017 55.803 -0.011 0.000 0.925 189 Q CB 1.562 30.296 28.738 -0.008 0.000 1.212 189 Q HN 0.834 nan 8.270 nan 0.000 0.436 190 T N -2.457 112.094 114.554 -0.006 0.000 2.787 190 T HA 0.653 5.003 4.350 0.000 0.000 0.297 190 T C 0.766 175.471 174.700 0.007 0.000 1.221 190 T CA -0.229 61.871 62.100 0.000 0.000 1.006 190 T CB 1.137 70.005 68.868 -0.000 0.000 1.328 190 T HN 0.271 nan 8.240 nan 0.000 0.509 191 A N 0.656 123.484 122.820 0.013 0.000 1.835 191 A HA 0.099 4.419 4.320 0.000 0.000 0.215 191 A C 1.096 178.700 177.584 0.033 0.000 1.199 191 A CA 1.882 53.931 52.037 0.020 0.000 0.615 191 A CB -1.662 17.350 19.000 0.020 0.000 0.838 191 A HN 1.536 nan 8.150 nan 0.000 0.444 192 Q N -1.346 118.483 119.800 0.049 0.000 2.947 192 Q HA 0.001 4.341 4.340 0.000 0.000 0.078 192 Q C -0.309 175.765 176.000 0.124 0.000 1.554 192 Q CA 0.139 56.000 55.803 0.098 0.000 0.407 192 Q CB -1.404 27.412 28.738 0.130 0.000 0.618 192 Q HN 1.335 nan 8.270 nan 0.000 0.320 193 A N 2.629 125.534 122.820 0.142 0.000 2.340 193 A HA 0.902 5.222 4.320 0.000 0.000 0.331 193 A C 0.044 177.782 177.584 0.256 0.000 1.140 193 A CA -0.196 51.926 52.037 0.141 0.000 0.801 193 A CB 1.700 20.753 19.000 0.087 0.000 1.234 193 A HN 1.259 nan 8.150 nan 0.000 0.469 194 A N 0.907 123.887 122.820 0.268 0.000 2.272 194 A HA 0.683 5.003 4.320 0.000 0.000 0.275 194 A C 0.889 178.600 177.584 0.212 0.000 1.096 194 A CA 0.163 52.436 52.037 0.393 0.000 0.822 194 A CB -0.096 19.128 19.000 0.373 0.000 1.088 194 A HN 1.757 nan 8.150 nan 0.000 0.495 195 G N -0.480 108.435 108.800 0.193 0.000 2.651 195 G HA2 0.442 4.402 3.960 0.000 0.000 0.260 195 G HA3 0.442 4.402 3.960 0.000 0.000 0.260 195 G C 0.404 175.361 174.900 0.095 0.000 1.216 195 G CA 0.309 45.480 45.100 0.117 0.000 0.913 195 G HN 1.262 nan 8.290 nan 0.000 0.535 196 T N -0.684 113.909 114.554 0.064 0.000 2.933 196 T HA 0.013 4.363 4.350 0.000 0.000 0.306 196 T C 0.979 175.701 174.700 0.037 0.000 1.045 196 T CA 0.326 62.452 62.100 0.043 0.000 1.143 196 T CB 1.099 69.986 68.868 0.031 0.000 1.003 196 T HN 0.544 nan 8.240 nan 0.000 0.540 197 D N 2.941 123.354 120.400 0.021 0.000 2.173 197 D HA -0.143 4.497 4.640 0.000 0.000 0.205 197 D C 0.904 177.196 176.300 -0.013 0.000 1.002 197 D CA 2.676 56.678 54.000 0.004 0.000 0.881 197 D CB -0.809 39.981 40.800 -0.016 0.000 1.062 197 D HN 1.410 nan 8.370 nan 0.000 0.459 198 T N -4.330 110.205 114.554 -0.031 0.000 0.541 198 T HA -0.131 4.219 4.350 0.000 0.000 0.774 198 T C -0.255 174.370 174.700 -0.125 0.000 0.992 198 T CA 0.311 62.379 62.100 -0.054 0.000 4.077 198 T CB -1.833 67.024 68.868 -0.018 0.000 2.303 198 T HN 0.207 nan 8.240 nan 0.000 0.398 199 T N 2.887 117.301 114.554 -0.233 0.000 2.889 199 T HA 0.539 4.889 4.350 0.000 0.000 0.291 199 T C 0.990 175.494 174.700 -0.327 0.000 0.995 199 T CA -0.668 61.186 62.100 -0.409 0.000 1.092 199 T CB 0.364 68.679 68.868 -0.921 0.000 0.954 199 T HN 0.648 nan 8.240 nan 0.000 0.506 200 I N 3.814 124.236 120.570 -0.248 0.000 2.278 200 I HA 0.054 4.224 4.170 0.000 0.000 0.300 200 I C 1.744 177.804 176.117 -0.095 0.000 1.174 200 I CA -0.256 60.959 61.300 -0.142 0.000 1.347 200 I CB -0.223 37.709 38.000 -0.112 0.000 1.473 200 I HN 0.736 nan 8.210 nan 0.000 0.595 201 T N 4.232 118.789 114.554 0.005 0.000 2.685 201 T HA -0.249 4.101 4.350 0.000 0.000 0.268 201 T C 1.841 176.634 174.700 0.155 0.000 1.034 201 T CA 1.521 63.761 62.100 0.233 0.000 1.149 201 T CB -0.133 68.977 68.868 0.403 0.000 0.860 201 T HN 0.523 nan 8.240 nan 0.000 0.449 202 L N 1.907 123.151 121.223 0.035 0.000 2.042 202 L HA -0.079 4.261 4.340 0.000 0.000 0.210 202 L C 1.859 178.753 176.870 0.039 0.000 1.076 202 L CA 1.797 56.630 54.840 -0.011 0.000 0.749 202 L CB -0.852 41.078 42.059 -0.215 0.000 0.893 202 L HN 0.101 nan 8.230 nan 0.000 0.432 203 N N -0.794 117.919 118.700 0.021 0.000 2.216 203 N HA -0.095 4.646 4.740 0.000 0.000 0.183 203 N C 1.901 177.486 175.510 0.125 0.000 1.017 203 N CA 1.476 54.566 53.050 0.067 0.000 0.861 203 N CB -0.474 38.028 38.487 0.025 0.000 0.986 203 N HN 0.272 nan 8.380 nan 0.000 0.428 204 V N 1.633 121.601 119.914 0.089 0.000 2.343 204 V HA -0.176 3.944 4.120 0.000 0.000 0.247 204 V C 2.315 178.533 176.094 0.208 0.000 1.051 204 V CA 1.243 63.624 62.300 0.135 0.000 1.036 204 V CB -0.530 31.399 31.823 0.177 0.000 0.654 204 V HN 0.231 nan 8.190 nan 0.000 0.451 205 L N 0.055 121.385 121.223 0.178 0.000 2.046 205 L HA -0.144 4.196 4.340 0.000 0.000 0.208 205 L C 2.703 179.739 176.870 0.278 0.000 1.077 205 L CA 1.559 56.496 54.840 0.161 0.000 0.747 205 L CB -0.801 41.342 42.059 0.140 0.000 0.896 205 L HN 0.355 nan 8.230 nan 0.000 0.432 206 A N -0.931 122.050 122.820 0.269 0.000 1.972 206 A HA -0.258 4.062 4.320 0.000 0.000 0.219 206 A C 2.002 179.798 177.584 0.353 0.000 1.169 206 A CA 1.326 53.540 52.037 0.294 0.000 0.635 206 A CB -0.894 18.213 19.000 0.178 0.000 0.810 206 A HN 0.621 nan 8.150 nan 0.000 0.446 207 W N 0.570 121.932 121.300 0.103 0.000 2.381 207 W HA -0.070 4.590 4.660 -0.000 0.000 0.301 207 W C 1.748 178.225 176.519 -0.070 0.000 1.205 207 W CA 1.597 58.946 57.345 0.007 0.000 1.285 207 W CB -0.269 29.109 29.460 -0.138 0.000 1.133 207 W HN 0.248 nan 8.180 nan 0.000 0.521 208 L N -0.701 120.531 121.223 0.014 0.000 2.042 208 L HA -0.293 4.047 4.340 0.000 0.000 0.210 208 L C 2.318 179.129 176.870 -0.098 0.000 1.076 208 L CA 1.484 56.182 54.840 -0.236 0.000 0.749 208 L CB -1.237 40.657 42.059 -0.275 0.000 0.893 208 L HN -0.009 nan 8.230 nan 0.000 0.432 209 Y N -0.072 120.227 120.300 -0.001 0.000 2.165 209 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 209 Y C 2.628 178.507 175.900 -0.035 0.000 1.155 209 Y CA 1.372 59.471 58.100 -0.001 0.000 1.164 209 Y CB -0.604 37.862 38.460 0.009 0.000 0.978 209 Y HN 0.142 nan 8.280 nan 0.000 0.513 210 A N -0.281 122.601 122.820 0.103 0.000 1.930 210 A HA -0.070 4.250 4.320 0.000 0.000 0.217 210 A C 2.433 179.940 177.584 -0.129 0.000 1.175 210 A CA 1.490 53.538 52.037 0.018 0.000 0.627 210 A CB -1.167 17.884 19.000 0.086 0.000 0.815 210 A HN 0.397 nan 8.150 nan 0.000 0.443 211 A N -0.356 122.291 122.820 -0.287 0.000 1.883 211 A HA -0.059 4.261 4.320 0.000 0.000 0.217 211 A C 2.217 179.743 177.584 -0.097 0.000 1.186 211 A CA 1.919 53.786 52.037 -0.284 0.000 0.624 211 A CB -1.033 17.754 19.000 -0.355 0.000 0.822 211 A HN 0.411 nan 8.150 nan 0.000 0.444 212 V N 0.251 120.140 119.914 -0.042 0.000 2.343 212 V HA -0.279 3.841 4.120 0.000 0.000 0.247 212 V C 2.408 178.467 176.094 -0.058 0.000 1.051 212 V CA 2.033 64.274 62.300 -0.097 0.000 1.036 212 V CB -0.732 31.022 31.823 -0.116 0.000 0.654 212 V HN 0.577 nan 8.190 nan 0.000 0.451 213 I N 0.538 121.100 120.570 -0.013 0.000 2.264 213 I HA -0.211 3.959 4.170 0.000 0.000 0.248 213 I C 1.599 177.704 176.117 -0.021 0.000 1.111 213 I CA 1.384 62.682 61.300 -0.003 0.000 1.382 213 I CB -0.391 37.623 38.000 0.024 0.000 1.060 213 I HN 0.378 nan 8.210 nan 0.000 0.418 214 N N 1.095 119.774 118.700 -0.035 0.000 2.322 214 N HA 0.079 4.819 4.740 0.000 0.000 0.216 214 N C 1.184 176.673 175.510 -0.035 0.000 1.144 214 N CA 0.876 53.907 53.050 -0.031 0.000 0.830 214 N CB 0.793 39.259 38.487 -0.035 0.000 1.034 214 N HN 0.493 nan 8.380 nan 0.000 0.484 215 G N 1.062 109.833 108.800 -0.047 0.000 2.162 215 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 215 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 215 G C -0.235 174.635 174.900 -0.050 0.000 0.976 215 G CA 0.027 45.097 45.100 -0.050 0.000 0.655 215 G HN 0.353 nan 8.290 nan 0.000 0.533 216 D N 0.310 120.676 120.400 -0.057 0.000 2.473 216 D HA 0.508 5.148 4.640 0.000 0.000 0.226 216 D C 1.377 177.560 176.300 -0.194 0.000 1.089 216 D CA -0.571 53.424 54.000 -0.008 0.000 0.883 216 D CB 0.122 40.950 40.800 0.047 0.000 1.029 216 D HN 0.583 nan 8.370 nan 0.000 0.517 217 R N 3.626 123.902 120.500 -0.374 0.000 2.569 217 R HA 0.106 4.446 4.340 0.000 0.000 0.422 217 R C 1.260 177.009 176.300 -0.918 0.000 0.980 217 R CA -0.559 54.985 56.100 -0.927 0.000 1.164 217 R CB -0.597 29.371 30.300 -0.554 0.000 1.520 217 R HN 0.347 nan 8.270 nan 0.000 0.567 218 W N 1.411 122.443 121.300 -0.447 0.000 2.387 218 W HA -0.142 4.518 4.660 0.000 0.000 0.272 218 W C 0.516 176.909 176.519 -0.210 0.000 1.224 218 W CA 0.409 57.607 57.345 -0.246 0.000 1.210 218 W CB -0.740 28.667 29.460 -0.089 0.000 1.125 218 W HN 0.133 nan 8.180 nan 0.000 0.572 219 F N 0.793 120.082 119.950 -1.102 0.000 2.661 219 F HA 0.310 4.837 4.527 0.000 0.000 0.298 219 F C 1.025 176.542 175.800 -0.472 0.000 1.137 219 F CA -0.500 56.884 58.000 -1.027 0.000 1.454 219 F CB -1.436 36.764 39.000 -1.333 0.000 1.103 219 F HN -0.345 nan 8.300 nan 0.000 0.577 220 L N 3.162 124.026 121.223 -0.598 0.000 2.453 220 L HA 0.094 4.434 4.340 0.000 0.000 0.272 220 L C -0.305 176.429 176.870 -0.227 0.000 1.182 220 L CA -0.259 54.371 54.840 -0.349 0.000 0.858 220 L CB 0.082 41.895 42.059 -0.410 0.000 1.120 220 L HN 0.301 nan 8.230 nan 0.000 0.474 221 N N 2.649 121.246 118.700 -0.173 0.000 2.342 221 N HA 0.171 4.911 4.740 0.000 0.000 0.293 221 N C -0.081 175.297 175.510 -0.219 0.000 1.026 221 N CA -0.928 51.980 53.050 -0.237 0.000 0.857 221 N CB 1.461 39.842 38.487 -0.176 0.000 1.256 221 N HN 0.438 nan 8.380 nan 0.000 0.484 222 R N 2.130 122.427 120.500 -0.338 0.000 2.391 222 R HA 0.137 4.477 4.340 0.000 0.000 0.225 222 R C -0.699 175.767 176.300 0.276 0.000 1.079 222 R CA -0.011 56.047 56.100 -0.071 0.000 1.147 222 R CB -0.552 29.731 30.300 -0.029 0.000 1.103 222 R HN 0.620 nan 8.270 nan 0.000 0.499 223 F N 0.894 120.840 119.950 -0.008 0.000 2.318 223 F HA 0.126 4.653 4.527 0.000 0.000 0.356 223 F C 1.037 176.840 175.800 0.005 0.000 1.109 223 F CA -0.929 57.072 58.000 0.002 0.000 1.234 223 F CB 1.033 40.037 39.000 0.008 0.000 1.545 223 F HN -0.089 nan 8.300 nan 0.000 0.534 224 T N 1.289 115.938 114.554 0.159 0.000 2.560 224 T HA 0.077 4.427 4.350 0.000 0.000 0.354 224 T C 0.171 174.922 174.700 0.084 0.000 1.051 224 T CA 0.684 62.839 62.100 0.092 0.000 1.032 224 T CB 1.006 69.910 68.868 0.061 0.000 1.057 224 T HN 0.598 nan 8.240 nan 0.000 0.529 225 T N -0.292 114.306 114.554 0.072 0.000 2.802 225 T HA 0.448 4.798 4.350 0.000 0.000 0.311 225 T C -0.883 173.866 174.700 0.081 0.000 1.405 225 T CA -0.591 61.561 62.100 0.087 0.000 1.016 225 T CB 1.618 70.567 68.868 0.135 0.000 1.352 225 T HN 0.613 nan 8.240 nan 0.000 0.498 226 T N 2.426 117.036 114.554 0.092 0.000 2.922 226 T HA 0.422 4.772 4.350 0.000 0.000 0.285 226 T C 1.583 176.365 174.700 0.136 0.000 1.005 226 T CA -0.533 61.620 62.100 0.088 0.000 1.061 226 T CB 0.828 69.739 68.868 0.070 0.000 1.007 226 T HN 0.540 nan 8.240 nan 0.000 0.502 227 L N 3.127 124.425 121.223 0.125 0.000 2.046 227 L HA -0.146 4.194 4.340 0.000 0.000 0.208 227 L C 2.397 179.391 176.870 0.205 0.000 1.077 227 L CA 1.657 56.605 54.840 0.181 0.000 0.747 227 L CB -0.330 41.806 42.059 0.129 0.000 0.896 227 L HN 0.735 nan 8.230 nan 0.000 0.432 228 N N -0.099 118.677 118.700 0.127 0.000 2.036 228 N HA -0.261 4.479 4.740 0.000 0.000 0.195 228 N C 1.275 176.834 175.510 0.081 0.000 1.037 228 N CA 2.230 55.334 53.050 0.091 0.000 0.855 228 N CB 0.036 38.560 38.487 0.063 0.000 1.033 228 N HN 0.302 nan 8.380 nan 0.000 0.423 229 D N -1.100 119.354 120.400 0.090 0.000 2.219 229 D HA -0.091 4.549 4.640 0.000 0.000 0.205 229 D C 1.371 177.713 176.300 0.070 0.000 0.970 229 D CA 0.479 54.520 54.000 0.068 0.000 0.851 229 D CB -0.149 40.694 40.800 0.071 0.000 0.943 229 D HN 0.334 nan 8.370 nan 0.000 0.488 230 F N 1.583 121.552 119.950 0.033 0.000 2.146 230 F HA -0.128 4.399 4.527 0.000 0.000 0.298 230 F C 1.706 177.529 175.800 0.039 0.000 1.096 230 F CA 1.099 59.117 58.000 0.029 0.000 1.275 230 F CB -0.223 38.796 39.000 0.032 0.000 1.008 230 F HN -0.160 nan 8.300 nan 0.000 0.480 231 N N 0.934 119.535 118.700 -0.164 0.000 2.289 231 N HA -0.132 4.608 4.740 0.000 0.000 0.184 231 N C 1.972 177.379 175.510 -0.171 0.000 1.016 231 N CA 1.451 54.387 53.050 -0.191 0.000 0.872 231 N CB -0.470 38.041 38.487 0.040 0.000 0.973 231 N HN 0.389 nan 8.380 nan 0.000 0.433 232 L N -0.139 121.018 121.223 -0.111 0.000 2.109 232 L HA -0.039 4.301 4.340 0.000 0.000 0.207 232 L C 2.094 178.902 176.870 -0.103 0.000 1.086 232 L CA 0.519 55.314 54.840 -0.075 0.000 0.760 232 L CB -0.240 41.800 42.059 -0.033 0.000 0.910 232 L HN -0.047 nan 8.230 nan 0.000 0.437 233 V N 0.025 119.849 119.914 -0.150 0.000 2.379 233 V HA -0.205 3.915 4.120 0.000 0.000 0.245 233 V C 2.749 178.775 176.094 -0.113 0.000 1.044 233 V CA 1.601 63.845 62.300 -0.092 0.000 1.036 233 V CB -0.690 31.081 31.823 -0.087 0.000 0.664 233 V HN 0.443 nan 8.190 nan 0.000 0.453 234 A N -0.283 122.305 122.820 -0.387 0.000 1.908 234 A HA -0.259 4.061 4.320 0.000 0.000 0.218 234 A C 2.227 179.791 177.584 -0.032 0.000 1.181 234 A CA 2.294 54.143 52.037 -0.313 0.000 0.627 234 A CB -0.486 18.221 19.000 -0.490 0.000 0.818 234 A HN 0.513 nan 8.150 nan 0.000 0.445 235 M N -0.903 118.662 119.600 -0.058 0.000 2.229 235 M HA -0.116 4.364 4.480 0.000 0.000 0.264 235 M C 2.210 178.489 176.300 -0.035 0.000 1.063 235 M CA 1.830 57.124 55.300 -0.009 0.000 1.114 235 M CB -0.311 32.278 32.600 -0.019 0.000 1.387 235 M HN 0.512 nan 8.290 nan 0.000 0.420 236 K N 0.632 120.974 120.400 -0.097 0.000 2.063 236 K HA -0.191 4.129 4.320 0.000 0.000 0.208 236 K C 0.864 177.233 176.600 -0.384 0.000 1.048 236 K CA 1.647 57.781 56.287 -0.254 0.000 0.928 236 K CB -0.113 32.179 32.500 -0.346 0.000 0.713 236 K HN 0.320 nan 8.250 nan 0.000 0.442 237 Y N 0.735 121.020 120.300 -0.024 0.000 2.470 237 Y HA 0.112 4.662 4.550 0.000 0.000 0.302 237 Y C 0.285 176.285 175.900 0.167 0.000 1.194 237 Y CA 0.046 58.170 58.100 0.040 0.000 1.271 237 Y CB -0.123 38.313 38.460 -0.040 0.000 1.092 237 Y HN 0.270 nan 8.280 nan 0.000 0.513 238 N N -0.760 118.044 118.700 0.174 0.000 2.741 238 N HA -0.272 4.468 4.740 0.000 0.000 0.250 238 N C -1.328 174.301 175.510 0.199 0.000 1.115 238 N CA 0.428 53.567 53.050 0.149 0.000 0.724 238 N CB -1.640 36.904 38.487 0.094 0.000 1.090 238 N HN 0.290 nan 8.380 nan 0.000 0.558 239 Y N 0.769 121.089 120.300 0.034 0.000 2.334 239 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 239 Y C 0.954 176.869 175.900 0.024 0.000 1.130 239 Y CA -0.735 57.383 58.100 0.030 0.000 1.163 239 Y CB 0.835 39.311 38.460 0.027 0.000 1.207 239 Y HN -0.007 nan 8.280 nan 0.000 0.471 240 E N 4.577 124.859 120.200 0.137 0.000 2.415 240 E HA 0.091 4.441 4.350 0.000 0.000 0.262 240 E C -2.391 174.315 176.600 0.177 0.000 1.038 240 E CA -1.679 54.795 56.400 0.123 0.000 0.921 240 E CB 0.177 29.932 29.700 0.092 0.000 0.950 240 E HN 0.286 nan 8.360 nan 0.000 0.438 241 P HA 0.057 nan 4.420 nan 0.000 0.271 241 P C -0.258 177.196 177.300 0.258 0.000 1.216 241 P CA -0.421 62.776 63.100 0.161 0.000 0.771 241 P CB 0.426 32.192 31.700 0.109 0.000 0.864 242 L N 4.314 125.739 121.223 0.337 0.000 2.283 242 L HA 0.252 4.592 4.340 0.000 0.000 0.287 242 L C 0.642 177.657 176.870 0.243 0.000 1.073 242 L CA 0.273 55.342 54.840 0.382 0.000 0.822 242 L CB -0.179 42.142 42.059 0.437 0.000 1.186 242 L HN 0.432 nan 8.230 nan 0.000 0.436 243 T N 0.714 115.353 114.554 0.141 0.000 2.882 243 T HA 0.159 4.509 4.350 0.000 0.000 0.287 243 T C 0.841 175.514 174.700 -0.045 0.000 1.014 243 T CA -0.361 61.708 62.100 -0.052 0.000 1.049 243 T CB 1.127 69.828 68.868 -0.278 0.000 1.001 243 T HN 0.601 nan 8.240 nan 0.000 0.525 244 Q N 0.649 120.430 119.800 -0.031 0.000 2.135 244 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 244 Q C 1.722 177.711 176.000 -0.019 0.000 0.981 244 Q CA 2.378 58.178 55.803 -0.005 0.000 0.856 244 Q CB -0.895 27.843 28.738 -0.002 0.000 0.902 244 Q HN 0.927 nan 8.270 nan 0.000 0.425 245 D N -0.793 119.553 120.400 -0.090 0.000 2.106 245 D HA -0.235 4.405 4.640 0.000 0.000 0.191 245 D C 1.462 177.780 176.300 0.030 0.000 0.997 245 D CA 1.847 55.800 54.000 -0.078 0.000 0.834 245 D CB -0.324 40.370 40.800 -0.178 0.000 0.956 245 D HN 0.469 nan 8.370 nan 0.000 0.448 246 H N -0.403 118.695 119.070 0.047 0.000 2.387 246 H HA -0.018 4.538 4.556 0.000 0.000 0.299 246 H C 2.465 177.817 175.328 0.041 0.000 1.090 246 H CA 1.072 57.150 56.048 0.050 0.000 1.332 246 H CB -0.735 29.070 29.762 0.071 0.000 1.386 246 H HN 0.112 nan 8.280 nan 0.000 0.516 247 V N 1.399 121.407 119.914 0.156 0.000 2.332 247 V HA -0.229 3.891 4.120 0.000 0.000 0.248 247 V C 2.011 178.141 176.094 0.060 0.000 1.055 247 V CA 2.030 64.383 62.300 0.088 0.000 1.038 247 V CB -0.315 31.544 31.823 0.059 0.000 0.651 247 V HN 0.343 nan 8.190 nan 0.000 0.450 248 D N 0.045 120.479 120.400 0.056 0.000 2.117 248 D HA -0.128 4.512 4.640 0.000 0.000 0.197 248 D C 2.022 178.342 176.300 0.035 0.000 0.987 248 D CA 1.365 55.386 54.000 0.036 0.000 0.829 248 D CB -0.262 40.556 40.800 0.031 0.000 0.961 248 D HN 0.416 nan 8.370 nan 0.000 0.460 249 I N 0.469 121.078 120.570 0.064 0.000 2.335 249 I HA -0.221 3.949 4.170 0.000 0.000 0.251 249 I C 2.047 178.172 176.117 0.013 0.000 1.129 249 I CA 0.645 61.979 61.300 0.056 0.000 1.402 249 I CB -0.130 37.927 38.000 0.096 0.000 1.069 249 I HN -0.026 nan 8.210 nan 0.000 0.424 250 L N 0.441 121.664 121.223 0.001 0.000 2.610 250 L HA 0.032 4.372 4.340 0.000 0.000 0.232 250 L C 2.506 179.283 176.870 -0.155 0.000 1.149 250 L CA 0.388 55.178 54.840 -0.084 0.000 0.872 250 L CB -0.750 41.294 42.059 -0.025 0.000 0.992 250 L HN 0.271 nan 8.230 nan 0.000 0.447 251 G N 1.541 110.296 108.800 -0.075 0.000 2.491 251 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 251 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 251 G C -0.657 174.184 174.900 -0.099 0.000 1.180 251 G CA 0.753 45.811 45.100 -0.070 0.000 0.774 251 G HN 0.323 nan 8.290 nan 0.000 0.562 252 P HA -0.024 nan 4.420 nan 0.000 0.216 252 P C 2.018 179.228 177.300 -0.150 0.000 1.150 252 P CA 0.692 63.743 63.100 -0.082 0.000 0.837 252 P CB -0.109 31.568 31.700 -0.038 0.000 0.786 253 L N -1.376 119.683 121.223 -0.273 0.000 2.093 253 L HA -0.114 4.226 4.340 0.000 0.000 0.208 253 L C 2.596 179.154 176.870 -0.521 0.000 1.085 253 L CA 1.323 55.892 54.840 -0.451 0.000 0.755 253 L CB -1.016 40.596 42.059 -0.745 0.000 0.904 253 L HN 0.028 nan 8.230 nan 0.000 0.435 254 S N -0.213 115.197 115.700 -0.484 0.000 2.356 254 S HA -0.198 4.272 4.470 0.000 0.000 0.223 254 S C 2.139 176.707 174.600 -0.055 0.000 1.032 254 S CA 1.391 59.483 58.200 -0.179 0.000 1.005 254 S CB -0.103 63.051 63.200 -0.078 0.000 0.867 254 S HN 0.460 nan 8.310 nan 0.000 0.449 255 A N 0.564 123.341 122.820 -0.072 0.000 1.972 255 A HA -0.080 4.240 4.320 0.000 0.000 0.219 255 A C 2.158 179.728 177.584 -0.024 0.000 1.169 255 A CA 1.302 53.319 52.037 -0.033 0.000 0.635 255 A CB -0.595 18.386 19.000 -0.032 0.000 0.810 255 A HN 0.566 nan 8.150 nan 0.000 0.446 256 Q N -0.619 119.156 119.800 -0.042 0.000 2.172 256 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 256 Q C 2.046 178.048 176.000 0.005 0.000 0.964 256 Q CA 1.903 57.692 55.803 -0.023 0.000 0.855 256 Q CB -0.070 28.645 28.738 -0.039 0.000 0.918 256 Q HN 0.832 nan 8.270 nan 0.000 0.444 257 T N -5.140 109.434 114.554 0.034 0.000 3.014 257 T HA 0.247 4.597 4.350 0.000 0.000 0.250 257 T C 1.262 175.997 174.700 0.057 0.000 1.060 257 T CA 0.742 62.887 62.100 0.074 0.000 1.040 257 T CB 0.573 69.559 68.868 0.197 0.000 0.971 257 T HN 0.339 nan 8.240 nan 0.000 0.497 258 G N 1.638 110.469 108.800 0.051 0.000 2.148 258 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 258 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 258 G C -0.036 174.897 174.900 0.054 0.000 0.981 258 G CA 0.228 45.350 45.100 0.036 0.000 0.670 258 G HN 0.669 nan 8.290 nan 0.000 0.528 259 I N 1.436 122.079 120.570 0.122 0.000 2.354 259 I HA 0.581 4.752 4.170 0.000 0.000 0.286 259 I C 0.981 177.202 176.117 0.173 0.000 1.007 259 I CA -0.561 60.808 61.300 0.115 0.000 1.167 259 I CB 1.504 39.534 38.000 0.050 0.000 1.320 259 I HN 0.287 nan 8.210 nan 0.000 0.458 260 A N 5.459 128.330 122.820 0.086 0.000 2.520 260 A HA 0.135 4.455 4.320 0.000 0.000 0.235 260 A C 1.379 179.029 177.584 0.110 0.000 1.065 260 A CA -0.174 51.910 52.037 0.079 0.000 0.764 260 A CB 0.394 19.417 19.000 0.038 0.000 1.002 260 A HN 0.645 nan 8.150 nan 0.000 0.502 261 V N 2.647 122.628 119.914 0.111 0.000 2.332 261 V HA -0.268 3.853 4.120 0.000 0.000 0.248 261 V C 2.375 178.463 176.094 -0.010 0.000 1.055 261 V CA 2.319 64.684 62.300 0.108 0.000 1.038 261 V CB -0.936 30.927 31.823 0.065 0.000 0.651 261 V HN 0.798 nan 8.190 nan 0.000 0.450 262 L N -0.237 120.975 121.223 -0.018 0.000 2.201 262 L HA -0.154 4.186 4.340 0.000 0.000 0.212 262 L C 2.286 179.124 176.870 -0.053 0.000 1.105 262 L CA 1.250 56.060 54.840 -0.050 0.000 0.775 262 L CB -0.693 41.362 42.059 -0.006 0.000 0.913 262 L HN 0.383 nan 8.230 nan 0.000 0.440 263 D N -0.309 120.072 120.400 -0.032 0.000 2.149 263 D HA -0.188 4.452 4.640 0.000 0.000 0.201 263 D C 2.091 178.334 176.300 -0.095 0.000 0.972 263 D CA 1.103 55.077 54.000 -0.043 0.000 0.835 263 D CB 0.004 40.783 40.800 -0.035 0.000 0.966 263 D HN 0.201 nan 8.370 nan 0.000 0.476 264 M N 0.454 119.971 119.600 -0.138 0.000 2.229 264 M HA -0.074 4.406 4.480 0.000 0.000 0.264 264 M C 1.972 178.143 176.300 -0.215 0.000 1.063 264 M CA 0.983 56.145 55.300 -0.230 0.000 1.114 264 M CB -0.412 31.943 32.600 -0.409 0.000 1.387 264 M HN -0.013 nan 8.290 nan 0.000 0.420 265 C N -0.366 118.763 119.300 -0.285 0.000 2.429 265 C HA -0.036 4.424 4.460 0.000 0.000 0.277 265 C C 2.843 177.752 174.990 -0.135 0.000 1.262 265 C CA 0.996 59.687 59.018 -0.544 0.000 1.733 265 C CB -1.669 25.589 27.740 -0.804 0.000 2.010 265 C HN 0.688 nan 8.230 nan 0.000 0.483 266 A N 0.222 123.015 122.820 -0.045 0.000 1.969 266 A HA 0.154 4.474 4.320 0.000 0.000 0.218 266 A C 2.314 179.915 177.584 0.028 0.000 1.169 266 A CA 1.807 53.874 52.037 0.050 0.000 0.635 266 A CB -0.673 18.357 19.000 0.050 0.000 0.810 266 A HN 0.553 nan 8.150 nan 0.000 0.445 267 A N -0.295 122.511 122.820 -0.023 0.000 1.898 267 A HA -0.003 4.317 4.320 0.000 0.000 0.216 267 A C 2.178 179.743 177.584 -0.033 0.000 1.181 267 A CA 1.349 53.375 52.037 -0.018 0.000 0.620 267 A CB -0.565 18.444 19.000 0.016 0.000 0.819 267 A HN 0.481 nan 8.150 nan 0.000 0.442 268 L N -0.334 120.868 121.223 -0.035 0.000 1.994 268 L HA -0.226 4.114 4.340 0.000 0.000 0.208 268 L C 2.653 179.512 176.870 -0.018 0.000 1.071 268 L CA 2.401 57.225 54.840 -0.025 0.000 0.745 268 L CB -0.458 41.652 42.059 0.085 0.000 0.892 268 L HN 0.556 nan 8.230 nan 0.000 0.431 269 K N 0.159 120.629 120.400 0.117 0.000 2.077 269 K HA -0.331 3.989 4.320 0.000 0.000 0.213 269 K C 1.943 178.520 176.600 -0.039 0.000 1.051 269 K CA 2.458 58.778 56.287 0.055 0.000 0.929 269 K CB -0.235 32.375 32.500 0.183 0.000 0.715 269 K HN 0.426 nan 8.250 nan 0.000 0.451 270 E N 0.406 120.603 120.200 -0.004 0.000 2.110 270 E HA -0.174 4.176 4.350 0.000 0.000 0.193 270 E C 2.156 178.727 176.600 -0.048 0.000 0.988 270 E CA 0.980 57.377 56.400 -0.006 0.000 0.804 270 E CB -0.058 29.657 29.700 0.025 0.000 0.745 270 E HN 0.387 nan 8.360 nan 0.000 0.458 271 L N 0.523 121.696 121.223 -0.083 0.000 2.141 271 L HA -0.160 4.180 4.340 0.000 0.000 0.209 271 L C 2.446 179.199 176.870 -0.194 0.000 1.094 271 L CA 0.625 55.406 54.840 -0.098 0.000 0.763 271 L CB -0.228 41.753 42.059 -0.131 0.000 0.908 271 L HN 0.260 nan 8.230 nan 0.000 0.437 272 L N -1.009 120.009 121.223 -0.341 0.000 2.044 272 L HA -0.195 4.145 4.340 0.000 0.000 0.205 272 L C 2.657 179.105 176.870 -0.703 0.000 1.075 272 L CA 1.260 55.683 54.840 -0.695 0.000 0.747 272 L CB -0.436 41.010 42.059 -1.022 0.000 0.903 272 L HN 0.292 nan 8.230 nan 0.000 0.435 273 Q N 0.003 119.575 119.800 -0.381 0.000 2.119 273 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 273 Q C 1.570 177.552 176.000 -0.030 0.000 0.972 273 Q CA 1.778 57.519 55.803 -0.104 0.000 0.847 273 Q CB -0.091 28.644 28.738 -0.005 0.000 0.903 273 Q HN 0.648 nan 8.270 nan 0.000 0.433 274 N N -0.864 117.816 118.700 -0.034 0.000 2.368 274 N HA 0.182 4.922 4.740 0.000 0.000 0.178 274 N C 0.286 175.810 175.510 0.024 0.000 1.076 274 N CA 0.162 53.222 53.050 0.016 0.000 0.889 274 N CB 1.016 39.530 38.487 0.045 0.000 1.040 274 N HN 0.189 nan 8.380 nan 0.000 0.463 275 G N 1.031 109.830 108.800 -0.001 0.000 2.795 275 G HA2 -0.275 3.685 3.960 0.000 0.000 0.664 275 G HA3 -0.275 3.685 3.960 0.000 0.000 0.664 275 G C 0.243 175.203 174.900 0.100 0.000 1.381 275 G CA -0.411 44.706 45.100 0.028 0.000 0.853 275 G HN 0.037 nan 8.290 nan 0.000 0.545 276 M N 0.334 120.007 119.600 0.123 0.000 2.476 276 M HA 0.114 4.595 4.480 0.000 0.000 0.262 276 M C 1.152 177.513 176.300 0.102 0.000 1.111 276 M CA 0.809 56.246 55.300 0.228 0.000 1.127 276 M CB -0.324 32.408 32.600 0.220 0.000 1.376 276 M HN 0.716 nan 8.290 nan 0.000 0.465 277 N N 1.514 120.243 118.700 0.049 0.000 2.642 277 N HA -0.208 4.532 4.740 0.000 0.000 0.269 277 N C 0.637 176.117 175.510 -0.050 0.000 1.073 277 N CA -0.026 53.023 53.050 -0.001 0.000 0.748 277 N CB -1.057 37.429 38.487 -0.001 0.000 0.894 277 N HN 0.710 nan 8.380 nan 0.000 0.548 278 G N -0.154 108.629 108.800 -0.029 0.000 2.417 278 G HA2 -0.394 3.566 3.960 0.000 0.000 0.233 278 G HA3 -0.394 3.566 3.960 0.000 0.000 0.233 278 G C 0.361 175.220 174.900 -0.067 0.000 1.103 278 G CA 0.587 45.660 45.100 -0.045 0.000 0.647 278 G HN 0.539 nan 8.290 nan 0.000 0.512 279 R N 0.811 121.226 120.500 -0.141 0.000 2.861 279 R HA 0.456 4.796 4.340 0.000 0.000 0.268 279 R C -0.029 176.268 176.300 -0.005 0.000 1.027 279 R CA 0.873 56.838 56.100 -0.224 0.000 1.163 279 R CB 0.054 29.933 30.300 -0.703 0.000 1.060 279 R HN 0.242 nan 8.270 nan 0.000 0.483 280 T N 1.172 115.747 114.554 0.036 0.000 2.918 280 T HA 0.569 4.919 4.350 0.000 0.000 0.286 280 T C -0.147 174.777 174.700 0.372 0.000 1.026 280 T CA -0.530 61.674 62.100 0.173 0.000 1.031 280 T CB 0.910 69.833 68.868 0.091 0.000 1.046 280 T HN 0.327 nan 8.240 nan 0.000 0.479 281 I N 3.157 123.891 120.570 0.274 0.000 2.503 281 I HA 0.298 4.468 4.170 0.000 0.000 0.282 281 I C -0.103 175.999 176.117 -0.025 0.000 1.059 281 I CA -0.598 60.782 61.300 0.132 0.000 1.081 281 I CB 1.394 39.372 38.000 -0.035 0.000 1.210 281 I HN 0.636 nan 8.210 nan 0.000 0.450 282 L N 6.489 127.659 121.223 -0.088 0.000 3.678 282 L HA -0.309 4.031 4.340 0.000 0.000 0.425 282 L C 1.320 178.253 176.870 0.106 0.000 1.240 282 L CA 0.823 55.611 54.840 -0.088 0.000 0.876 282 L CB -1.487 40.341 42.059 -0.385 0.000 1.766 282 L HN 1.132 nan 8.230 nan 0.000 0.917 283 G N -1.287 107.581 108.800 0.113 0.000 2.284 283 G HA2 -0.387 3.573 3.960 0.000 0.000 0.261 283 G HA3 -0.387 3.573 3.960 0.000 0.000 0.261 283 G C 0.364 175.358 174.900 0.155 0.000 0.997 283 G CA 0.729 45.905 45.100 0.126 0.000 0.621 283 G HN 0.735 nan 8.290 nan 0.000 0.534 284 S N 0.038 115.874 115.700 0.227 0.000 2.616 284 S HA 0.589 5.059 4.470 0.000 0.000 0.277 284 S C 1.549 176.258 174.600 0.182 0.000 1.234 284 S CA 0.874 59.200 58.200 0.210 0.000 1.028 284 S CB 1.228 64.584 63.200 0.260 0.000 0.988 284 S HN 0.902 nan 8.310 nan 0.000 0.522 285 T N 1.928 116.552 114.554 0.115 0.000 3.086 285 T HA 0.404 4.754 4.350 0.000 0.000 0.250 285 T C 0.401 175.148 174.700 0.079 0.000 1.074 285 T CA -0.142 62.015 62.100 0.096 0.000 0.988 285 T CB -0.169 68.733 68.868 0.057 0.000 0.988 285 T HN 0.465 nan 8.240 nan 0.000 0.530 286 I N 1.506 122.111 120.570 0.058 0.000 2.769 286 I HA 0.417 4.587 4.170 0.000 0.000 0.298 286 I C -0.839 175.195 176.117 -0.139 0.000 1.128 286 I CA -1.363 59.927 61.300 -0.017 0.000 1.031 286 I CB 2.797 40.773 38.000 -0.040 0.000 1.235 286 I HN 0.112 nan 8.210 nan 0.000 0.423 287 L N 3.994 125.104 121.223 -0.189 0.000 2.380 287 L HA 0.193 4.533 4.340 0.000 0.000 0.273 287 L C 0.145 176.570 176.870 -0.742 0.000 1.138 287 L CA -0.246 54.321 54.840 -0.454 0.000 0.832 287 L CB 0.392 42.369 42.059 -0.137 0.000 1.124 287 L HN 0.492 nan 8.230 nan 0.000 0.454 288 E N 2.573 121.856 120.200 -1.527 0.000 2.200 288 E HA 0.062 4.412 4.350 0.000 0.000 0.283 288 E C -0.198 175.989 176.600 -0.688 0.000 1.015 288 E CA -0.412 55.261 56.400 -1.211 0.000 0.819 288 E CB 0.925 29.405 29.700 -2.033 0.000 1.081 288 E HN 0.543 nan 8.360 nan 0.000 0.397 289 D N 3.232 123.410 120.400 -0.369 0.000 2.501 289 D HA 0.011 4.651 4.640 0.000 0.000 0.224 289 D C -0.365 175.870 176.300 -0.109 0.000 1.202 289 D CA -0.003 53.869 54.000 -0.213 0.000 0.829 289 D CB 0.173 40.837 40.800 -0.228 0.000 1.023 289 D HN 0.504 nan 8.370 nan 0.000 0.499 290 E N 0.189 120.350 120.200 -0.066 0.000 2.939 290 E HA 0.164 4.514 4.350 0.000 0.000 0.215 290 E C -1.075 175.649 176.600 0.207 0.000 1.025 290 E CA -0.416 55.995 56.400 0.018 0.000 1.259 290 E CB 0.395 30.075 29.700 -0.034 0.000 1.228 290 E HN 0.079 nan 8.360 nan 0.000 0.443 291 F N 1.828 121.791 119.950 0.021 0.000 2.612 291 F HA 0.160 4.687 4.527 0.000 0.000 0.332 291 F C 0.341 176.195 175.800 0.091 0.000 1.167 291 F CA -0.909 57.160 58.000 0.116 0.000 0.970 291 F CB 1.137 40.292 39.000 0.257 0.000 1.234 291 F HN -0.142 nan 8.300 nan 0.000 0.453 292 T N 2.978 117.484 114.554 -0.080 0.000 2.816 292 T HA 0.391 4.741 4.350 0.000 0.000 0.282 292 T C -2.119 172.522 174.700 -0.098 0.000 0.993 292 T CA -1.696 60.374 62.100 -0.048 0.000 0.994 292 T CB 1.587 70.458 68.868 0.005 0.000 1.025 292 T HN 0.296 nan 8.240 nan 0.000 0.529 293 P HA -0.038 nan 4.420 nan 0.000 0.215 293 P C 1.236 178.514 177.300 -0.037 0.000 1.157 293 P CA 0.688 63.781 63.100 -0.012 0.000 0.868 293 P CB -0.135 31.578 31.700 0.022 0.000 0.788 294 F N 1.045 120.935 119.950 -0.099 0.000 2.134 294 F HA -0.189 4.339 4.527 0.000 0.000 0.299 294 F C 1.633 177.342 175.800 -0.152 0.000 1.097 294 F CA 1.666 59.614 58.000 -0.086 0.000 1.264 294 F CB -0.800 38.178 39.000 -0.036 0.000 1.001 294 F HN -0.129 nan 8.300 nan 0.000 0.479 295 D N -0.229 119.966 120.400 -0.341 0.000 2.218 295 D HA -0.138 4.502 4.640 0.000 0.000 0.204 295 D C 2.510 178.383 176.300 -0.712 0.000 0.976 295 D CA 1.247 54.884 54.000 -0.605 0.000 0.853 295 D CB -0.405 39.890 40.800 -0.840 0.000 0.939 295 D HN 0.257 nan 8.370 nan 0.000 0.481 296 V N 0.546 120.122 119.914 -0.562 0.000 2.379 296 V HA -0.160 3.960 4.120 0.000 0.000 0.245 296 V C 2.637 178.615 176.094 -0.193 0.000 1.044 296 V CA 0.770 62.913 62.300 -0.261 0.000 1.036 296 V CB -0.233 31.559 31.823 -0.052 0.000 0.664 296 V HN 0.046 nan 8.190 nan 0.000 0.453 297 V N 0.829 120.582 119.914 -0.268 0.000 2.261 297 V HA -0.280 3.840 4.120 0.000 0.000 0.246 297 V C 2.681 178.583 176.094 -0.319 0.000 1.047 297 V CA 2.608 64.757 62.300 -0.251 0.000 1.015 297 V CB -0.748 30.942 31.823 -0.222 0.000 0.642 297 V HN 0.649 nan 8.190 nan 0.000 0.446 298 R N 0.652 120.819 120.500 -0.554 0.000 2.120 298 R HA -0.156 4.184 4.340 0.000 0.000 0.234 298 R C 1.330 177.507 176.300 -0.206 0.000 1.123 298 R CA 1.547 57.395 56.100 -0.421 0.000 0.975 298 R CB -0.215 29.763 30.300 -0.536 0.000 0.866 298 R HN 0.564 nan 8.270 nan 0.000 0.446 299 Q N 0.293 119.994 119.800 -0.165 0.000 2.823 299 Q HA 0.174 4.514 4.340 0.000 0.000 0.370 299 Q C -0.349 175.656 176.000 0.008 0.000 1.110 299 Q CA -0.155 55.631 55.803 -0.029 0.000 0.990 299 Q CB 0.889 29.684 28.738 0.095 0.000 1.383 299 Q HN 0.506 nan 8.270 nan 0.000 0.430 300 C N -2.141 117.138 119.300 -0.036 0.000 4.026 300 C HA 0.228 4.688 4.460 0.000 0.000 0.387 300 C C -0.008 174.959 174.990 -0.039 0.000 2.919 300 C CA -0.412 58.594 59.018 -0.021 0.000 1.570 300 C CB -0.462 27.274 27.740 -0.008 0.000 2.369 300 C HN 0.286 nan 8.230 nan 0.000 0.374 301 S N 0.551 116.220 115.700 -0.050 0.000 2.865 301 S HA 0.430 4.900 4.470 0.000 0.000 0.240 301 S C 0.732 175.303 174.600 -0.048 0.000 0.795 301 S CA 0.390 58.562 58.200 -0.047 0.000 1.073 301 S CB 0.338 63.503 63.200 -0.058 0.000 1.393 301 S HN 1.101 nan 8.310 nan 0.000 0.491 302 G N 0.000 108.778 108.800 -0.037 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925